REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3owa_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVKGGSFLVD EITIDQVFTP EDFSSEHKXI AKTTEDFIVN EVLPELEYLE DATA SEQUENCE QHEFDRSVRL LKEAGELGLL GADVPEEYGG IGLDKVSSAL IAEKFSRAGG DATA SEQUENCE FAITHGAHVG IGSLPIVLFG NEEQKKKYLP LLATGEKLAA YALTEPGSGS DATA SEQUENCE DALGAKTTAR LNAEGTHYVL NGEKQWITNS AFADVFIVYA KIDGEHFSAF DATA SEQUENCE IVEKDYAGVS TSPEEKKXGI KCSSTRTLIL EDALVPKENL LGEIGKGHII DATA SEQUENCE AFNILNIGRY KLGVGTVGSA KRAVEISAQY ANQRQQFKQP IARFPLIQEK DATA SEQUENCE LANXAAKTYA AESSVYRTVG LFESRXSTLS EEEVKDGKAV AASIAEYAIE DATA SEQUENCE CSLNKVFGSE VLDYTVDEGV QIHGGYGFXA EYEIERXYRD SRINRIFEGT DATA SEQUENCE NEINRLIVPG TFLRKAXKGE LPLLQKAQKL QEELXXXXXX EVGDEPLALQ DATA SEQUENCE KYLVNNAKKI GLXVAGLAAQ KYGKALDKEQ EILVNIADIV SNLYAXESAV DATA SEQUENCE LRTEKAIKTT GLEKNKQKVL YTEVFCQEAF NEIEAHAKET LIAVENGDXL DATA SEQUENCE RXXLSSLRKL TRHTPLNVIP KKREIAAKIL EDERYTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.661 177.584 0.128 0.000 1.274 8 A CA 0.000 52.103 52.037 0.109 0.000 0.836 8 A CB 0.000 19.084 19.000 0.139 0.000 0.831 9 V N 1.790 121.805 119.914 0.169 0.000 2.465 9 V HA 0.307 4.405 4.120 -0.038 0.000 0.279 9 V C 0.428 176.683 176.094 0.269 0.000 1.045 9 V CA -0.314 62.099 62.300 0.189 0.000 0.938 9 V CB 1.288 33.218 31.823 0.180 0.000 0.986 9 V HN 0.753 nan 8.190 nan 0.000 0.467 10 K N 2.712 123.224 120.400 0.187 0.000 2.202 10 K HA 0.377 4.674 4.320 -0.038 0.000 0.264 10 K C 0.716 177.436 176.600 0.200 0.000 1.010 10 K CA -0.073 56.291 56.287 0.127 0.000 0.940 10 K CB 0.755 33.284 32.500 0.049 0.000 0.983 10 K HN 0.915 nan 8.250 nan 0.000 0.475 11 G N 0.095 108.907 108.800 0.021 0.000 2.313 11 G HA2 0.300 4.238 3.960 -0.038 0.000 0.250 11 G HA3 0.300 4.238 3.960 -0.038 0.000 0.250 11 G C 0.888 175.800 174.900 0.019 0.000 1.281 11 G CA 0.338 45.478 45.100 0.066 0.000 0.917 11 G HN 0.791 nan 8.290 nan 0.000 0.501 12 G N 1.159 110.008 108.800 0.083 0.000 2.179 12 G HA2 -0.298 3.639 3.960 -0.038 0.000 0.260 12 G HA3 -0.298 3.639 3.960 -0.038 0.000 0.260 12 G C 1.709 176.534 174.900 -0.126 0.000 0.977 12 G CA 1.150 46.171 45.100 -0.132 0.000 0.641 12 G HN 1.868 nan 8.290 nan 0.000 0.533 13 S N 0.510 116.226 115.700 0.027 0.000 2.453 13 S HA 0.084 4.532 4.470 -0.038 0.000 0.231 13 S C 2.117 176.732 174.600 0.024 0.000 1.005 13 S CA 1.505 59.724 58.200 0.032 0.000 0.949 13 S CB -0.690 62.567 63.200 0.094 0.000 0.774 13 S HN 1.390 nan 8.310 nan 0.000 0.510 14 F N 1.616 121.668 119.950 0.170 0.000 2.236 14 F HA 0.031 4.537 4.527 -0.035 0.000 0.302 14 F C 1.734 177.614 175.800 0.134 0.000 1.073 14 F CA 0.615 58.714 58.000 0.166 0.000 1.336 14 F CB -0.822 38.321 39.000 0.238 0.000 1.040 14 F HN 0.286 nan 8.300 nan 0.000 0.507 15 L N 0.058 120.963 121.223 -0.529 0.000 2.376 15 L HA 0.092 4.409 4.340 -0.038 0.000 0.219 15 L C 1.479 178.256 176.870 -0.154 0.000 1.133 15 L CA 1.066 55.684 54.840 -0.370 0.000 0.816 15 L CB -0.161 41.498 42.059 -0.668 0.000 0.933 15 L HN 0.147 nan 8.230 nan 0.000 0.449 16 V N -1.912 117.947 119.914 -0.091 0.000 3.426 16 V HA 0.260 4.358 4.120 -0.038 0.000 0.271 16 V C -0.407 175.688 176.094 0.001 0.000 1.530 16 V CA -0.183 62.087 62.300 -0.049 0.000 1.021 16 V CB 0.632 32.421 31.823 -0.057 0.000 0.824 16 V HN 0.213 nan 8.190 nan 0.000 0.432 17 D N 0.361 120.781 120.400 0.033 0.000 2.433 17 D HA 0.327 4.945 4.640 -0.038 0.000 0.236 17 D C -0.269 176.076 176.300 0.076 0.000 1.026 17 D CA -0.389 53.643 54.000 0.054 0.000 0.884 17 D CB 1.807 42.646 40.800 0.065 0.000 1.384 17 D HN -0.052 nan 8.370 nan 0.000 0.477 18 E N 1.988 122.226 120.200 0.064 0.000 1.861 18 E HA 0.113 4.440 4.350 -0.038 0.000 0.263 18 E C -0.026 176.619 176.600 0.076 0.000 1.137 18 E CA -0.484 55.955 56.400 0.066 0.000 0.944 18 E CB 0.041 29.770 29.700 0.048 0.000 1.092 18 E HN 0.291 nan 8.360 nan 0.000 0.420 19 I N 2.193 122.823 120.570 0.100 0.000 2.752 19 I HA -0.013 4.134 4.170 -0.038 0.000 0.287 19 I C 1.090 177.250 176.117 0.071 0.000 1.188 19 I CA 0.488 61.849 61.300 0.101 0.000 1.427 19 I CB 0.552 38.634 38.000 0.138 0.000 1.365 19 I HN 0.184 nan 8.210 nan 0.000 0.585 20 T N 5.226 119.817 114.554 0.062 0.000 2.940 20 T HA 0.465 4.793 4.350 -0.038 0.000 0.288 20 T C 1.623 176.344 174.700 0.036 0.000 1.033 20 T CA -0.719 61.408 62.100 0.045 0.000 1.033 20 T CB 1.099 69.993 68.868 0.043 0.000 1.079 20 T HN 0.481 nan 8.240 nan 0.000 0.496 21 I N 0.395 120.979 120.570 0.023 0.000 2.315 21 I HA -0.115 4.032 4.170 -0.038 0.000 0.251 21 I C 1.709 177.834 176.117 0.013 0.000 1.125 21 I CA 1.538 62.844 61.300 0.010 0.000 1.392 21 I CB -0.208 37.793 38.000 0.001 0.000 1.065 21 I HN 0.488 nan 8.210 nan 0.000 0.424 22 D N 1.024 121.438 120.400 0.024 0.000 2.310 22 D HA -0.122 4.495 4.640 -0.038 0.000 0.212 22 D C 1.790 178.120 176.300 0.049 0.000 0.965 22 D CA 1.046 55.066 54.000 0.033 0.000 0.879 22 D CB 0.008 40.829 40.800 0.035 0.000 0.921 22 D HN 0.653 nan 8.370 nan 0.000 0.510 23 Q N 0.126 119.957 119.800 0.052 0.000 2.246 23 Q HA 0.102 4.419 4.340 -0.038 0.000 0.202 23 Q C 0.151 176.191 176.000 0.066 0.000 0.883 23 Q CA -0.127 55.715 55.803 0.066 0.000 0.952 23 Q CB 1.263 30.046 28.738 0.075 0.000 1.078 23 Q HN 0.088 nan 8.270 nan 0.000 0.493 24 V N -2.541 117.404 119.914 0.051 0.000 2.680 24 V HA 0.571 4.668 4.120 -0.038 0.000 0.309 24 V C -0.910 175.228 176.094 0.074 0.000 1.052 24 V CA -1.251 61.077 62.300 0.046 0.000 0.908 24 V CB 1.387 33.203 31.823 -0.011 0.000 1.001 24 V HN 0.051 nan 8.190 nan 0.000 0.431 25 F N 4.335 124.262 119.950 -0.039 0.000 2.394 25 F HA 0.793 5.294 4.527 -0.042 0.000 0.340 25 F C 0.531 176.288 175.800 -0.071 0.000 1.105 25 F CA 0.572 58.550 58.000 -0.036 0.000 1.124 25 F CB 1.605 40.604 39.000 -0.002 0.000 1.145 25 F HN 1.025 nan 8.300 nan 0.000 0.505 26 T N 2.792 116.840 114.554 -0.843 0.000 2.901 26 T HA 0.461 4.788 4.350 -0.038 0.000 0.293 26 T C -2.469 171.577 174.700 -1.090 0.000 1.084 26 T CA -2.132 59.569 62.100 -0.665 0.000 1.008 26 T CB 1.936 70.550 68.868 -0.424 0.000 1.170 26 T HN 0.263 nan 8.240 nan 0.000 0.509 27 P HA -0.016 nan 4.420 nan 0.000 0.221 27 P C 0.907 177.454 177.300 -1.255 0.000 1.145 27 P CA 0.912 63.004 63.100 -1.680 0.000 0.795 27 P CB 0.040 31.159 31.700 -0.969 0.000 0.775 28 E N -0.754 119.034 120.200 -0.686 0.000 2.338 28 E HA -0.115 4.212 4.350 -0.038 0.000 0.197 28 E C 1.173 177.561 176.600 -0.354 0.000 1.007 28 E CA 0.817 56.981 56.400 -0.394 0.000 0.849 28 E CB -0.787 28.769 29.700 -0.240 0.000 0.774 28 E HN 0.318 nan 8.360 nan 0.000 0.506 29 D N -0.427 119.635 120.400 -0.562 0.000 2.340 29 D HA -0.017 4.600 4.640 -0.038 0.000 0.220 29 D C -0.083 176.225 176.300 0.013 0.000 1.039 29 D CA 0.052 53.829 54.000 -0.371 0.000 0.866 29 D CB -0.065 40.320 40.800 -0.691 0.000 0.913 29 D HN 0.206 nan 8.370 nan 0.000 0.523 30 F N 1.929 121.873 119.950 -0.010 0.000 2.607 30 F HA -0.065 4.436 4.527 -0.044 0.000 0.374 30 F C 1.804 177.753 175.800 0.249 0.000 1.104 30 F CA -0.571 57.603 58.000 0.291 0.000 1.296 30 F CB 0.547 39.630 39.000 0.139 0.000 1.085 30 F HN -0.156 nan 8.300 nan 0.000 0.584 31 S N 1.322 117.300 115.700 0.465 0.000 2.655 31 S HA 0.129 4.577 4.470 -0.038 0.000 0.265 31 S C 0.949 175.575 174.600 0.044 0.000 1.240 31 S CA -0.616 57.624 58.200 0.066 0.000 0.986 31 S CB 1.480 64.541 63.200 -0.231 0.000 0.985 31 S HN 0.605 nan 8.310 nan 0.000 0.562 32 S N 0.546 116.248 115.700 0.003 0.000 2.400 32 S HA -0.123 4.324 4.470 -0.038 0.000 0.232 32 S C 1.730 176.314 174.600 -0.025 0.000 1.025 32 S CA 1.547 59.751 58.200 0.006 0.000 0.993 32 S CB -0.597 62.603 63.200 0.000 0.000 0.808 32 S HN 0.808 nan 8.310 nan 0.000 0.478 33 E N 0.460 120.601 120.200 -0.098 0.000 2.058 33 E HA -0.172 4.155 4.350 -0.038 0.000 0.194 33 E C 1.856 178.421 176.600 -0.059 0.000 0.997 33 E CA 1.381 57.715 56.400 -0.110 0.000 0.801 33 E CB -0.169 29.421 29.700 -0.183 0.000 0.746 33 E HN 0.690 nan 8.360 nan 0.000 0.450 34 H N 0.296 119.354 119.070 -0.021 0.000 2.321 34 H HA -0.036 4.501 4.556 -0.032 0.000 0.300 34 H C 0.804 176.045 175.328 -0.145 0.000 1.087 34 H CA 0.632 56.610 56.048 -0.116 0.000 1.319 34 H CB 0.093 29.746 29.762 -0.181 0.000 1.379 34 H HN -0.065 nan 8.280 nan 0.000 0.501 38 A N 1.372 124.201 122.820 0.014 0.000 1.902 38 A HA -0.226 4.072 4.320 -0.038 0.000 0.217 38 A C 2.173 179.778 177.584 0.036 0.000 1.181 38 A CA 2.333 54.380 52.037 0.017 0.000 0.623 38 A CB -0.520 18.467 19.000 -0.021 0.000 0.818 38 A HN 0.451 nan 8.150 nan 0.000 0.443 39 K N -0.943 119.478 120.400 0.034 0.000 2.097 39 K HA -0.124 4.173 4.320 -0.038 0.000 0.205 39 K C 1.954 178.580 176.600 0.044 0.000 1.050 39 K CA 1.797 58.107 56.287 0.038 0.000 0.938 39 K CB -0.373 32.148 32.500 0.035 0.000 0.718 39 K HN 0.390 nan 8.250 nan 0.000 0.442 40 T N 0.611 115.193 114.554 0.047 0.000 2.708 40 T HA -0.120 4.207 4.350 -0.038 0.000 0.266 40 T C 1.713 176.465 174.700 0.086 0.000 1.037 40 T CA 2.016 64.151 62.100 0.058 0.000 1.146 40 T CB -0.391 68.504 68.868 0.045 0.000 0.865 40 T HN 0.407 nan 8.240 nan 0.000 0.435 41 T N 1.459 116.062 114.554 0.081 0.000 2.674 41 T HA -0.111 4.216 4.350 -0.038 0.000 0.265 41 T C 1.908 176.640 174.700 0.055 0.000 1.039 41 T CA 1.515 63.673 62.100 0.097 0.000 1.150 41 T CB -0.342 68.591 68.868 0.110 0.000 0.864 41 T HN 0.541 nan 8.240 nan 0.000 0.427 42 E N 0.881 121.098 120.200 0.029 0.000 2.070 42 E HA -0.239 4.088 4.350 -0.038 0.000 0.197 42 E C 1.757 178.352 176.600 -0.008 0.000 1.004 42 E CA 1.614 58.013 56.400 -0.001 0.000 0.805 42 E CB -0.078 29.633 29.700 0.019 0.000 0.744 42 E HN 0.344 nan 8.360 nan 0.000 0.451 43 D N -0.198 120.218 120.400 0.027 0.000 2.097 43 D HA -0.174 4.443 4.640 -0.038 0.000 0.195 43 D C 1.673 177.989 176.300 0.026 0.000 0.989 43 D CA 0.959 54.974 54.000 0.024 0.000 0.827 43 D CB -0.541 40.287 40.800 0.046 0.000 0.966 43 D HN 0.257 nan 8.370 nan 0.000 0.456 44 F N 1.132 121.044 119.950 -0.063 0.000 2.043 44 F HA -0.275 4.227 4.527 -0.043 0.000 0.297 44 F C 2.142 177.867 175.800 -0.125 0.000 1.121 44 F CA 1.321 59.276 58.000 -0.076 0.000 1.199 44 F CB -0.208 38.755 39.000 -0.061 0.000 0.968 44 F HN -0.159 nan 8.300 nan 0.000 0.478 45 I N -0.018 120.343 120.570 -0.348 0.000 2.163 45 I HA -0.282 3.865 4.170 -0.038 0.000 0.243 45 I C 2.276 178.191 176.117 -0.337 0.000 1.085 45 I CA 1.256 62.277 61.300 -0.464 0.000 1.347 45 I CB -0.768 37.019 38.000 -0.356 0.000 1.044 45 I HN 0.071 nan 8.210 nan 0.000 0.408 46 V N 0.762 120.553 119.914 -0.204 0.000 2.283 46 V HA -0.218 3.880 4.120 -0.038 0.000 0.243 46 V C 2.161 178.164 176.094 -0.151 0.000 1.039 46 V CA 1.841 64.057 62.300 -0.141 0.000 1.016 46 V CB -0.749 31.028 31.823 -0.076 0.000 0.650 46 V HN 0.422 nan 8.190 nan 0.000 0.449 47 N N -0.087 118.525 118.700 -0.146 0.000 2.171 47 N HA -0.100 4.617 4.740 -0.038 0.000 0.184 47 N C 1.766 177.169 175.510 -0.178 0.000 1.021 47 N CA 1.211 54.188 53.050 -0.123 0.000 0.854 47 N CB -0.103 38.344 38.487 -0.066 0.000 0.994 47 N HN 0.517 nan 8.380 nan 0.000 0.426 48 E N -0.165 119.843 120.200 -0.320 0.000 2.206 48 E HA 0.132 4.460 4.350 -0.038 0.000 0.195 48 E C 2.085 178.429 176.600 -0.427 0.000 0.935 48 E CA 0.227 56.407 56.400 -0.366 0.000 0.875 48 E CB -0.066 29.364 29.700 -0.451 0.000 0.841 48 E HN 0.049 nan 8.360 nan 0.000 0.477 49 V N 1.977 121.543 119.914 -0.579 0.000 2.379 49 V HA -0.097 4.000 4.120 -0.038 0.000 0.243 49 V C 2.534 178.443 176.094 -0.309 0.000 1.035 49 V CA 0.955 62.948 62.300 -0.511 0.000 1.035 49 V CB -0.480 30.992 31.823 -0.585 0.000 0.673 49 V HN 0.127 nan 8.190 nan 0.000 0.457 50 L N 0.095 121.172 121.223 -0.242 0.000 2.079 50 L HA -0.119 4.198 4.340 -0.038 0.000 0.210 50 L C -0.109 176.695 176.870 -0.110 0.000 1.081 50 L CA 1.618 56.368 54.840 -0.150 0.000 0.752 50 L CB -1.883 40.104 42.059 -0.119 0.000 0.896 50 L HN 0.365 nan 8.230 nan 0.000 0.433 51 P HA -0.145 nan 4.420 nan 0.000 0.225 51 P C 0.976 178.286 177.300 0.017 0.000 1.148 51 P CA 1.236 64.307 63.100 -0.048 0.000 0.779 51 P CB 0.075 31.742 31.700 -0.055 0.000 0.780 52 E N -1.737 118.452 120.200 -0.018 0.000 2.476 52 E HA 0.050 4.377 4.350 -0.038 0.000 0.199 52 E C 1.468 178.101 176.600 0.055 0.000 1.021 52 E CA -0.198 56.261 56.400 0.099 0.000 0.907 52 E CB -0.327 29.357 29.700 -0.028 0.000 0.974 52 E HN 0.098 nan 8.360 nan 0.000 0.489 53 L N 2.155 123.345 121.223 -0.055 0.000 2.079 53 L HA -0.205 4.113 4.340 -0.038 0.000 0.210 53 L C 2.246 179.073 176.870 -0.072 0.000 1.081 53 L CA 1.890 56.691 54.840 -0.065 0.000 0.752 53 L CB -0.266 41.754 42.059 -0.065 0.000 0.896 53 L HN 0.106 nan 8.230 nan 0.000 0.433 54 E N -1.698 118.403 120.200 -0.165 0.000 2.153 54 E HA -0.255 4.072 4.350 -0.038 0.000 0.194 54 E C 1.979 178.377 176.600 -0.337 0.000 0.988 54 E CA 1.378 57.605 56.400 -0.287 0.000 0.811 54 E CB -0.215 29.232 29.700 -0.422 0.000 0.746 54 E HN 0.676 nan 8.360 nan 0.000 0.466 55 Y N 0.506 120.767 120.300 -0.065 0.000 2.286 55 Y HA -0.025 4.502 4.550 -0.039 0.000 0.293 55 Y C 2.252 178.110 175.900 -0.069 0.000 1.124 55 Y CA 0.586 58.645 58.100 -0.069 0.000 1.178 55 Y CB -0.195 38.223 38.460 -0.070 0.000 1.010 55 Y HN 0.000 nan 8.280 nan 0.000 0.536 56 L N -0.074 121.203 121.223 0.091 0.000 2.042 56 L HA -0.211 4.106 4.340 -0.038 0.000 0.210 56 L C 2.174 179.091 176.870 0.079 0.000 1.076 56 L CA 1.424 56.307 54.840 0.071 0.000 0.749 56 L CB -0.547 41.562 42.059 0.082 0.000 0.893 56 L HN 0.248 nan 8.230 nan 0.000 0.432 57 E N 0.292 120.519 120.200 0.045 0.000 2.338 57 E HA -0.199 4.128 4.350 -0.038 0.000 0.197 57 E C 1.661 178.243 176.600 -0.030 0.000 1.007 57 E CA 0.880 57.309 56.400 0.048 0.000 0.849 57 E CB -0.086 29.611 29.700 -0.006 0.000 0.774 57 E HN 0.627 nan 8.360 nan 0.000 0.506 58 Q N -0.534 119.224 119.800 -0.069 0.000 2.247 58 Q HA 0.080 4.397 4.340 -0.038 0.000 0.205 58 Q C -0.621 175.292 176.000 -0.145 0.000 0.896 58 Q CA -0.077 55.639 55.803 -0.145 0.000 0.950 58 Q CB -0.002 28.683 28.738 -0.088 0.000 1.054 58 Q HN 0.410 nan 8.270 nan 0.000 0.482 59 H N -0.923 117.951 119.070 -0.327 0.000 2.903 59 H HA -0.141 4.392 4.556 -0.038 0.000 0.285 59 H C -0.791 174.062 175.328 -0.790 0.000 1.231 59 H CA -0.137 55.385 56.048 -0.876 0.000 1.135 59 H CB -1.100 28.316 29.762 -0.578 0.000 1.328 59 H HN 0.405 nan 8.280 nan 0.000 0.388 60 E N 0.794 120.822 120.200 -0.286 0.000 1.856 60 E HA 0.017 4.345 4.350 -0.038 0.000 0.263 60 E C 0.161 176.722 176.600 -0.066 0.000 1.137 60 E CA -0.351 55.972 56.400 -0.128 0.000 1.007 60 E CB 0.087 29.784 29.700 -0.006 0.000 1.117 60 E HN 0.330 nan 8.360 nan 0.000 0.438 61 F N 0.856 120.890 119.950 0.141 0.000 2.407 61 F HA -0.084 4.419 4.527 -0.039 0.000 0.299 61 F C 1.661 177.465 175.800 0.006 0.000 1.097 61 F CA 0.458 58.533 58.000 0.124 0.000 1.422 61 F CB -0.084 39.089 39.000 0.288 0.000 1.067 61 F HN 0.263 nan 8.300 nan 0.000 0.539 62 D N 0.188 120.691 120.400 0.172 0.000 2.158 62 D HA -0.171 4.446 4.640 -0.038 0.000 0.197 62 D C 2.287 178.597 176.300 0.016 0.000 0.995 62 D CA 1.198 55.242 54.000 0.074 0.000 0.846 62 D CB -0.238 40.593 40.800 0.052 0.000 0.941 62 D HN 0.261 nan 8.370 nan 0.000 0.456 63 R N 0.164 120.671 120.500 0.011 0.000 2.090 63 R HA 0.044 4.362 4.340 -0.038 0.000 0.228 63 R C 2.446 178.722 176.300 -0.039 0.000 1.110 63 R CA 0.942 57.023 56.100 -0.032 0.000 0.973 63 R CB -0.136 30.134 30.300 -0.050 0.000 0.869 63 R HN 0.025 nan 8.270 nan 0.000 0.440 64 S N 0.566 116.270 115.700 0.005 0.000 2.359 64 S HA -0.132 4.315 4.470 -0.038 0.000 0.224 64 S C 2.141 176.718 174.600 -0.038 0.000 1.035 64 S CA 1.454 59.686 58.200 0.053 0.000 1.018 64 S CB -0.253 62.997 63.200 0.084 0.000 0.876 64 S HN 0.066 nan 8.310 nan 0.000 0.448 65 V N 1.999 121.782 119.914 -0.217 0.000 2.295 65 V HA -0.206 3.892 4.120 -0.038 0.000 0.246 65 V C 2.517 178.581 176.094 -0.049 0.000 1.049 65 V CA 2.084 64.257 62.300 -0.211 0.000 1.024 65 V CB -0.675 31.044 31.823 -0.172 0.000 0.648 65 V HN 0.402 nan 8.190 nan 0.000 0.447 66 R N -0.109 120.380 120.500 -0.019 0.000 2.083 66 R HA -0.147 4.170 4.340 -0.038 0.000 0.237 66 R C 2.294 178.636 176.300 0.071 0.000 1.137 66 R CA 1.721 57.830 56.100 0.014 0.000 0.951 66 R CB -0.330 29.970 30.300 -0.000 0.000 0.851 66 R HN 0.458 nan 8.270 nan 0.000 0.434 67 L N 0.604 121.882 121.223 0.091 0.000 2.083 67 L HA -0.186 4.132 4.340 -0.038 0.000 0.209 67 L C 2.469 179.599 176.870 0.434 0.000 1.083 67 L CA 1.046 56.026 54.840 0.233 0.000 0.752 67 L CB -0.383 41.684 42.059 0.013 0.000 0.899 67 L HN 0.280 nan 8.230 nan 0.000 0.433 68 L N -0.290 121.153 121.223 0.367 0.000 2.042 68 L HA -0.253 4.064 4.340 -0.038 0.000 0.210 68 L C 2.643 179.567 176.870 0.090 0.000 1.076 68 L CA 1.526 56.514 54.840 0.247 0.000 0.749 68 L CB -0.438 41.647 42.059 0.042 0.000 0.893 68 L HN 0.230 nan 8.230 nan 0.000 0.432 69 K N -0.239 120.191 120.400 0.051 0.000 2.148 69 K HA -0.154 4.144 4.320 -0.038 0.000 0.204 69 K C 1.954 178.569 176.600 0.025 0.000 1.050 69 K CA 1.157 57.453 56.287 0.014 0.000 0.942 69 K CB -0.052 32.452 32.500 0.007 0.000 0.724 69 K HN 0.391 nan 8.250 nan 0.000 0.446 70 E N 0.845 121.091 120.200 0.078 0.000 2.072 70 E HA -0.171 4.156 4.350 -0.038 0.000 0.191 70 E C 2.103 178.636 176.600 -0.111 0.000 0.985 70 E CA 1.023 57.465 56.400 0.071 0.000 0.801 70 E CB -0.137 29.705 29.700 0.236 0.000 0.750 70 E HN 0.304 nan 8.360 nan 0.000 0.452 71 A N 1.364 124.043 122.820 -0.236 0.000 1.917 71 A HA -0.170 4.127 4.320 -0.038 0.000 0.219 71 A C 2.458 179.927 177.584 -0.192 0.000 1.182 71 A CA 1.879 53.616 52.037 -0.500 0.000 0.633 71 A CB -1.357 17.536 19.000 -0.178 0.000 0.819 71 A HN 0.378 nan 8.150 nan 0.000 0.448 72 G N -0.572 108.181 108.800 -0.077 0.000 2.440 72 G HA2 -0.249 3.688 3.960 -0.038 0.000 0.218 72 G HA3 -0.249 3.688 3.960 -0.038 0.000 0.218 72 G C 1.384 176.259 174.900 -0.041 0.000 1.154 72 G CA 1.060 46.136 45.100 -0.041 0.000 0.767 72 G HN 0.674 nan 8.290 nan 0.000 0.552 73 E N -0.277 119.895 120.200 -0.048 0.000 2.268 73 E HA 0.056 4.384 4.350 -0.038 0.000 0.195 73 E C 2.059 178.632 176.600 -0.044 0.000 0.995 73 E CA 0.177 56.557 56.400 -0.033 0.000 0.836 73 E CB -0.063 29.626 29.700 -0.017 0.000 0.763 73 E HN 0.409 nan 8.360 nan 0.000 0.491 74 L N -0.752 120.419 121.223 -0.086 0.000 2.592 74 L HA 0.205 4.522 4.340 -0.038 0.000 0.227 74 L C 1.368 178.210 176.870 -0.046 0.000 1.127 74 L CA 0.248 55.042 54.840 -0.077 0.000 0.884 74 L CB 0.249 42.224 42.059 -0.139 0.000 1.065 74 L HN 0.261 nan 8.230 nan 0.000 0.457 75 G N 0.178 108.958 108.800 -0.033 0.000 2.179 75 G HA2 -0.307 3.631 3.960 -0.038 0.000 0.260 75 G HA3 -0.307 3.631 3.960 -0.038 0.000 0.260 75 G C 0.825 175.730 174.900 0.009 0.000 0.977 75 G CA 0.386 45.481 45.100 -0.008 0.000 0.641 75 G HN 0.328 nan 8.290 nan 0.000 0.533 76 L N -0.189 121.035 121.223 0.002 0.000 2.465 76 L HA 0.212 4.529 4.340 -0.038 0.000 0.224 76 L C 2.427 179.371 176.870 0.124 0.000 1.145 76 L CA 0.619 55.502 54.840 0.071 0.000 0.834 76 L CB -0.220 41.887 42.059 0.080 0.000 0.944 76 L HN 0.319 nan 8.230 nan 0.000 0.451 77 L N -0.969 120.292 121.223 0.063 0.000 2.616 77 L HA 0.208 4.525 4.340 -0.038 0.000 0.229 77 L C 1.629 178.522 176.870 0.037 0.000 1.110 77 L CA 0.338 55.214 54.840 0.060 0.000 0.884 77 L CB 0.055 42.152 42.059 0.064 0.000 1.115 77 L HN 0.228 nan 8.230 nan 0.000 0.481 78 G N -1.122 107.693 108.800 0.026 0.000 3.735 78 G HA2 0.289 4.227 3.960 -0.038 0.000 0.283 78 G HA3 0.289 4.227 3.960 -0.038 0.000 0.283 78 G C 1.287 176.190 174.900 0.005 0.000 1.007 78 G CA 0.579 45.688 45.100 0.014 0.000 0.821 78 G HN 0.206 nan 8.290 nan 0.000 0.505 79 A N 0.728 123.552 122.820 0.006 0.000 1.933 79 A HA -0.010 4.287 4.320 -0.038 0.000 0.218 79 A C 1.721 179.298 177.584 -0.011 0.000 1.175 79 A CA 1.598 53.638 52.037 0.005 0.000 0.628 79 A CB -0.037 18.976 19.000 0.022 0.000 0.814 79 A HN 0.196 nan 8.150 nan 0.000 0.444 80 D N -0.792 119.593 120.400 -0.026 0.000 2.340 80 D HA 0.196 4.814 4.640 -0.038 0.000 0.217 80 D C -0.308 175.977 176.300 -0.026 0.000 1.081 80 D CA 0.234 54.212 54.000 -0.036 0.000 0.842 80 D CB 0.501 41.270 40.800 -0.051 0.000 0.934 80 D HN 0.135 nan 8.370 nan 0.000 0.511 81 V N 2.630 122.539 119.914 -0.009 0.000 2.394 81 V HA 0.238 4.335 4.120 -0.038 0.000 0.282 81 V C -2.126 173.999 176.094 0.051 0.000 1.031 81 V CA -1.882 60.434 62.300 0.026 0.000 0.881 81 V CB 1.758 33.598 31.823 0.029 0.000 0.982 81 V HN -0.137 nan 8.190 nan 0.000 0.451 82 P HA 0.062 nan 4.420 nan 0.000 0.266 82 P C 0.871 178.176 177.300 0.009 0.000 1.193 82 P CA 0.133 63.262 63.100 0.048 0.000 0.770 82 P CB 0.673 32.421 31.700 0.079 0.000 0.836 83 E N 1.904 122.079 120.200 -0.042 0.000 2.130 83 E HA -0.255 4.072 4.350 -0.038 0.000 0.196 83 E C 1.566 178.098 176.600 -0.113 0.000 0.998 83 E CA 1.211 57.576 56.400 -0.058 0.000 0.806 83 E CB -0.009 29.657 29.700 -0.057 0.000 0.738 83 E HN 0.645 nan 8.360 nan 0.000 0.459 84 E N 0.177 120.232 120.200 -0.242 0.000 2.418 84 E HA -0.179 4.148 4.350 -0.038 0.000 0.197 84 E C 0.520 176.844 176.600 -0.460 0.000 1.026 84 E CA 0.892 57.059 56.400 -0.388 0.000 0.862 84 E CB -0.073 29.308 29.700 -0.533 0.000 0.799 84 E HN 0.437 nan 8.360 nan 0.000 0.518 85 Y N 0.041 120.333 120.300 -0.012 0.000 2.636 85 Y HA 0.428 4.955 4.550 -0.038 0.000 0.260 85 Y C 1.422 177.318 175.900 -0.007 0.000 1.177 85 Y CA -0.211 57.884 58.100 -0.009 0.000 1.209 85 Y CB 1.083 39.538 38.460 -0.008 0.000 1.166 85 Y HN 0.190 nan 8.280 nan 0.000 0.531 86 G N -0.439 108.407 108.800 0.076 0.000 2.141 86 G HA2 -0.184 3.753 3.960 -0.038 0.000 0.231 86 G HA3 -0.184 3.753 3.960 -0.038 0.000 0.231 86 G C 0.625 175.551 174.900 0.044 0.000 0.984 86 G CA -0.122 45.008 45.100 0.051 0.000 0.660 86 G HN 0.751 nan 8.290 nan 0.000 0.525 87 G N -0.451 108.377 108.800 0.047 0.000 2.557 87 G HA2 0.700 4.637 3.960 -0.038 0.000 0.302 87 G HA3 0.700 4.637 3.960 -0.038 0.000 0.302 87 G C 1.082 175.989 174.900 0.011 0.000 1.311 87 G CA -0.335 44.785 45.100 0.033 0.000 1.030 87 G HN 1.072 nan 8.290 nan 0.000 0.509 88 I N -2.890 117.685 120.570 0.007 0.000 4.018 88 I HA 0.411 4.558 4.170 -0.038 0.000 0.337 88 I C 1.280 177.393 176.117 -0.006 0.000 1.327 88 I CA 0.175 61.475 61.300 -0.001 0.000 1.100 88 I CB 0.257 38.258 38.000 0.001 0.000 1.025 88 I HN 0.699 nan 8.210 nan 0.000 0.396 89 G N 3.324 112.120 108.800 -0.006 0.000 2.395 89 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.292 89 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.292 89 G C 0.025 174.914 174.900 -0.018 0.000 0.953 89 G CA 0.400 45.492 45.100 -0.014 0.000 1.207 89 G HN 0.495 nan 8.290 nan 0.000 0.503 90 L N -0.102 121.113 121.223 -0.012 0.000 2.475 90 L HA 0.409 4.726 4.340 -0.038 0.000 0.253 90 L C 1.120 177.974 176.870 -0.027 0.000 1.198 90 L CA -0.714 54.122 54.840 -0.006 0.000 0.814 90 L CB 0.313 42.380 42.059 0.014 0.000 1.134 90 L HN 0.514 nan 8.230 nan 0.000 0.478 91 D N 0.067 120.457 120.400 -0.016 0.000 2.384 91 D HA 0.034 4.651 4.640 -0.038 0.000 0.244 91 D C 0.467 176.709 176.300 -0.098 0.000 1.251 91 D CA -0.398 53.563 54.000 -0.063 0.000 0.961 91 D CB 0.639 41.426 40.800 -0.022 0.000 1.116 91 D HN 0.217 nan 8.370 nan 0.000 0.484 92 K N 0.240 120.520 120.400 -0.200 0.000 2.211 92 K HA -0.007 4.290 4.320 -0.038 0.000 0.203 92 K C 1.924 178.463 176.600 -0.101 0.000 1.050 92 K CA 0.388 56.559 56.287 -0.194 0.000 0.945 92 K CB -0.498 31.755 32.500 -0.412 0.000 0.732 92 K HN 0.333 nan 8.250 nan 0.000 0.451 93 V N 1.321 121.134 119.914 -0.168 0.000 2.307 93 V HA -0.213 3.884 4.120 -0.038 0.000 0.245 93 V C 2.246 178.257 176.094 -0.139 0.000 1.045 93 V CA 1.761 63.950 62.300 -0.186 0.000 1.024 93 V CB -0.502 31.002 31.823 -0.532 0.000 0.651 93 V HN 0.235 nan 8.190 nan 0.000 0.449 94 S N 1.019 116.672 115.700 -0.079 0.000 2.359 94 S HA -0.213 4.235 4.470 -0.038 0.000 0.224 94 S C 2.184 176.802 174.600 0.031 0.000 1.035 94 S CA 1.885 60.097 58.200 0.019 0.000 1.018 94 S CB -0.450 62.803 63.200 0.088 0.000 0.876 94 S HN 0.817 nan 8.310 nan 0.000 0.448 95 S N 1.816 117.534 115.700 0.030 0.000 2.453 95 S HA 0.172 4.619 4.470 -0.038 0.000 0.231 95 S C 1.883 176.531 174.600 0.080 0.000 1.005 95 S CA 0.673 58.904 58.200 0.052 0.000 0.949 95 S CB -0.360 62.856 63.200 0.026 0.000 0.774 95 S HN 0.490 nan 8.310 nan 0.000 0.510 96 A N 2.119 125.001 122.820 0.103 0.000 1.898 96 A HA 0.232 4.529 4.320 -0.038 0.000 0.216 96 A C 2.244 179.930 177.584 0.170 0.000 1.181 96 A CA 1.095 53.215 52.037 0.139 0.000 0.620 96 A CB -0.805 18.291 19.000 0.160 0.000 0.819 96 A HN 0.513 nan 8.150 nan 0.000 0.442 97 L N -0.541 120.772 121.223 0.150 0.000 2.083 97 L HA -0.166 4.152 4.340 -0.038 0.000 0.209 97 L C 2.420 179.364 176.870 0.124 0.000 1.083 97 L CA 1.036 55.942 54.840 0.110 0.000 0.752 97 L CB -0.419 41.595 42.059 -0.074 0.000 0.899 97 L HN 0.391 nan 8.230 nan 0.000 0.433 98 I N -0.358 120.288 120.570 0.127 0.000 2.226 98 I HA -0.297 3.850 4.170 -0.038 0.000 0.245 98 I C 2.750 179.014 176.117 0.246 0.000 1.100 98 I CA 1.257 62.670 61.300 0.188 0.000 1.374 98 I CB -0.422 37.682 38.000 0.173 0.000 1.057 98 I HN 0.197 nan 8.210 nan 0.000 0.413 99 A N -0.020 122.906 122.820 0.177 0.000 1.933 99 A HA -0.258 4.040 4.320 -0.038 0.000 0.218 99 A C 2.323 180.017 177.584 0.183 0.000 1.175 99 A CA 1.797 53.933 52.037 0.164 0.000 0.628 99 A CB -0.621 18.426 19.000 0.077 0.000 0.814 99 A HN 0.485 nan 8.150 nan 0.000 0.444 100 E N -0.239 120.064 120.200 0.171 0.000 2.058 100 E HA -0.225 4.102 4.350 -0.038 0.000 0.194 100 E C 1.669 178.363 176.600 0.156 0.000 0.997 100 E CA 1.315 57.817 56.400 0.170 0.000 0.801 100 E CB -0.017 29.820 29.700 0.228 0.000 0.746 100 E HN 0.351 nan 8.360 nan 0.000 0.450 101 K N -0.061 120.432 120.400 0.156 0.000 2.155 101 K HA -0.090 4.207 4.320 -0.038 0.000 0.203 101 K C 1.936 178.576 176.600 0.067 0.000 1.052 101 K CA 0.673 57.019 56.287 0.099 0.000 0.948 101 K CB -0.500 32.044 32.500 0.073 0.000 0.728 101 K HN 0.196 nan 8.250 nan 0.000 0.448 102 F N 2.440 122.406 119.950 0.026 0.000 2.202 102 F HA -0.237 4.266 4.527 -0.040 0.000 0.301 102 F C 2.569 178.409 175.800 0.065 0.000 1.082 102 F CA 1.626 59.637 58.000 0.019 0.000 1.313 102 F CB -0.409 38.526 39.000 -0.108 0.000 1.024 102 F HN 0.087 nan 8.300 nan 0.000 0.495 103 S N 0.191 116.019 115.700 0.212 0.000 2.420 103 S HA -0.328 4.119 4.470 -0.038 0.000 0.237 103 S C 2.031 176.697 174.600 0.111 0.000 1.023 103 S CA 1.319 59.610 58.200 0.153 0.000 0.991 103 S CB -0.686 62.585 63.200 0.119 0.000 0.792 103 S HN 0.385 nan 8.310 nan 0.000 0.488 104 R N 2.200 122.744 120.500 0.073 0.000 2.159 104 R HA 0.079 4.396 4.340 -0.038 0.000 0.237 104 R C 1.680 178.006 176.300 0.044 0.000 1.131 104 R CA 1.348 57.471 56.100 0.039 0.000 0.982 104 R CB -0.839 29.460 30.300 -0.000 0.000 0.868 104 R HN 0.528 nan 8.270 nan 0.000 0.453 105 A N -0.621 122.250 122.820 0.085 0.000 2.462 105 A HA 0.464 4.762 4.320 -0.038 0.000 0.261 105 A C 1.073 178.770 177.584 0.189 0.000 1.323 105 A CA 0.238 52.347 52.037 0.121 0.000 0.913 105 A CB -0.758 18.361 19.000 0.199 0.000 1.028 105 A HN 0.564 nan 8.150 nan 0.000 0.511 106 G N 0.180 109.070 108.800 0.149 0.000 2.634 106 G HA2 -0.251 3.686 3.960 -0.038 0.000 0.309 106 G HA3 -0.251 3.686 3.960 -0.038 0.000 0.309 106 G C 1.395 176.419 174.900 0.206 0.000 1.265 106 G CA 0.378 45.567 45.100 0.149 0.000 0.998 106 G HN 1.335 nan 8.290 nan 0.000 0.551 107 G N -0.910 108.020 108.800 0.216 0.000 2.470 107 G HA2 0.067 4.004 3.960 -0.038 0.000 0.220 107 G HA3 0.067 4.004 3.960 -0.038 0.000 0.220 107 G C 1.616 176.710 174.900 0.324 0.000 1.121 107 G CA 1.500 46.749 45.100 0.249 0.000 0.766 107 G HN 0.696 nan 8.290 nan 0.000 0.553 108 F N 2.305 122.381 119.950 0.210 0.000 2.333 108 F HA 0.069 4.578 4.527 -0.029 0.000 0.300 108 F C 2.596 178.598 175.800 0.336 0.000 1.083 108 F CA 0.647 58.804 58.000 0.263 0.000 1.395 108 F CB -0.029 39.111 39.000 0.233 0.000 1.056 108 F HN 0.219 nan 8.300 nan 0.000 0.529 109 A N -0.031 122.971 122.820 0.304 0.000 1.968 109 A HA -0.084 4.213 4.320 -0.038 0.000 0.217 109 A C 2.135 179.782 177.584 0.104 0.000 1.169 109 A CA 1.353 53.546 52.037 0.259 0.000 0.638 109 A CB -0.712 18.445 19.000 0.262 0.000 0.812 109 A HN 0.296 nan 8.150 nan 0.000 0.446 110 I N 0.040 120.677 120.570 0.112 0.000 2.286 110 I HA -0.139 4.008 4.170 -0.038 0.000 0.245 110 I C 2.482 178.594 176.117 -0.009 0.000 1.104 110 I CA 1.768 63.102 61.300 0.058 0.000 1.397 110 I CB -1.999 36.088 38.000 0.144 0.000 1.072 110 I HN 0.209 nan 8.210 nan 0.000 0.417 111 T N 0.173 114.735 114.554 0.013 0.000 2.652 111 T HA -0.255 4.072 4.350 -0.038 0.000 0.267 111 T C 1.960 176.579 174.700 -0.135 0.000 1.039 111 T CA 1.861 63.952 62.100 -0.015 0.000 1.153 111 T CB -0.540 68.337 68.868 0.014 0.000 0.863 111 T HN 0.412 nan 8.240 nan 0.000 0.428 112 H N 0.807 119.628 119.070 -0.415 0.000 2.321 112 H HA -0.056 4.471 4.556 -0.048 0.000 0.300 112 H C 2.514 177.646 175.328 -0.326 0.000 1.087 112 H CA 1.797 57.549 56.048 -0.494 0.000 1.319 112 H CB -0.732 28.460 29.762 -0.950 0.000 1.379 112 H HN 0.423 nan 8.280 nan 0.000 0.501 113 G N 0.227 108.875 108.800 -0.254 0.000 2.440 113 G HA2 -0.251 3.686 3.960 -0.038 0.000 0.218 113 G HA3 -0.251 3.686 3.960 -0.038 0.000 0.218 113 G C 1.956 176.684 174.900 -0.287 0.000 1.154 113 G CA 1.220 46.163 45.100 -0.262 0.000 0.767 113 G HN 0.590 nan 8.290 nan 0.000 0.552 114 A N 0.215 122.901 122.820 -0.223 0.000 1.930 114 A HA -0.037 4.260 4.320 -0.038 0.000 0.217 114 A C 2.050 179.516 177.584 -0.197 0.000 1.175 114 A CA 2.024 53.938 52.037 -0.204 0.000 0.627 114 A CB -0.645 18.268 19.000 -0.144 0.000 0.815 114 A HN 0.574 nan 8.150 nan 0.000 0.443 115 H N 0.237 119.141 119.070 -0.276 0.000 2.299 115 H HA -0.074 4.459 4.556 -0.040 0.000 0.302 115 H C 1.869 177.016 175.328 -0.302 0.000 1.078 115 H CA 2.587 58.476 56.048 -0.265 0.000 1.323 115 H CB -0.140 29.476 29.762 -0.244 0.000 1.381 115 H HN 0.292 nan 8.280 nan 0.000 0.498 116 V N -1.564 118.054 119.914 -0.493 0.000 3.129 116 V HA 0.277 4.374 4.120 -0.038 0.000 0.259 116 V C 1.611 177.482 176.094 -0.371 0.000 1.116 116 V CA 1.225 63.236 62.300 -0.481 0.000 1.127 116 V CB -0.276 31.261 31.823 -0.477 0.000 0.742 116 V HN 0.514 nan 8.190 nan 0.000 0.474 117 G N 1.510 110.097 108.800 -0.353 0.000 2.601 117 G HA2 0.170 4.107 3.960 -0.038 0.000 0.214 117 G HA3 0.170 4.107 3.960 -0.038 0.000 0.214 117 G C 1.241 175.948 174.900 -0.323 0.000 2.067 117 G CA 0.338 45.254 45.100 -0.308 0.000 0.774 117 G HN 0.558 nan 8.290 nan 0.000 0.729 118 I N -0.247 120.092 120.570 -0.386 0.000 2.454 118 I HA 0.066 4.213 4.170 -0.038 0.000 0.254 118 I C 2.354 178.259 176.117 -0.354 0.000 1.156 118 I CA 1.705 62.665 61.300 -0.567 0.000 1.433 118 I CB -0.534 36.975 38.000 -0.820 0.000 1.082 118 I HN 0.255 nan 8.210 nan 0.000 0.432 119 G N 0.559 109.219 108.800 -0.232 0.000 2.395 119 G HA2 -0.101 3.836 3.960 -0.038 0.000 0.214 119 G HA3 -0.101 3.836 3.960 -0.038 0.000 0.214 119 G C 1.625 176.406 174.900 -0.198 0.000 1.177 119 G CA 0.810 45.820 45.100 -0.150 0.000 0.794 119 G HN 0.450 nan 8.290 nan 0.000 0.532 120 S N 0.038 115.559 115.700 -0.297 0.000 2.441 120 S HA 0.184 4.632 4.470 -0.038 0.000 0.224 120 S C 2.234 176.725 174.600 -0.181 0.000 1.043 120 S CA -0.112 57.920 58.200 -0.279 0.000 0.948 120 S CB -0.072 62.892 63.200 -0.393 0.000 0.810 120 S HN 0.222 nan 8.310 nan 0.000 0.504 121 L N 1.659 122.777 121.223 -0.174 0.000 2.187 121 L HA -0.062 4.255 4.340 -0.038 0.000 0.213 121 L C -1.101 175.740 176.870 -0.049 0.000 1.100 121 L CA 1.094 55.862 54.840 -0.119 0.000 0.765 121 L CB -1.619 40.367 42.059 -0.121 0.000 0.904 121 L HN 0.205 nan 8.230 nan 0.000 0.437 122 P HA -0.166 nan 4.420 nan 0.000 0.218 122 P C 1.718 179.066 177.300 0.079 0.000 1.148 122 P CA 1.477 64.664 63.100 0.145 0.000 0.822 122 P CB 0.100 31.881 31.700 0.134 0.000 0.784 123 I N -1.715 118.834 120.570 -0.035 0.000 2.333 123 I HA -0.144 4.003 4.170 -0.038 0.000 0.246 123 I C 2.163 178.210 176.117 -0.116 0.000 1.106 123 I CA 0.890 62.146 61.300 -0.074 0.000 1.411 123 I CB -0.720 37.220 38.000 -0.100 0.000 1.082 123 I HN -0.211 nan 8.210 nan 0.000 0.420 124 V N 1.437 121.273 119.914 -0.129 0.000 2.282 124 V HA -0.287 3.810 4.120 -0.038 0.000 0.249 124 V C 2.289 178.268 176.094 -0.193 0.000 1.057 124 V CA 1.920 64.130 62.300 -0.150 0.000 1.032 124 V CB -0.516 31.241 31.823 -0.111 0.000 0.645 124 V HN 0.383 nan 8.190 nan 0.000 0.447 125 L N -2.384 118.680 121.223 -0.265 0.000 2.249 125 L HA 0.129 4.447 4.340 -0.038 0.000 0.207 125 L C 1.710 178.100 176.870 -0.800 0.000 1.090 125 L CA 1.037 55.532 54.840 -0.575 0.000 0.802 125 L CB -0.083 41.497 42.059 -0.800 0.000 0.947 125 L HN 0.298 nan 8.230 nan 0.000 0.453 126 F N -0.607 119.309 119.950 -0.055 0.000 2.798 126 F HA 0.342 4.843 4.527 -0.044 0.000 0.328 126 F C 1.383 177.136 175.800 -0.078 0.000 1.098 126 F CA -0.773 57.191 58.000 -0.059 0.000 1.172 126 F CB -0.098 38.867 39.000 -0.057 0.000 1.072 126 F HN -0.157 nan 8.300 nan 0.000 0.555 127 G N 1.087 109.895 108.800 0.013 0.000 2.483 127 G HA2 0.283 4.220 3.960 -0.038 0.000 0.248 127 G HA3 0.283 4.220 3.960 -0.038 0.000 0.248 127 G C -0.008 174.870 174.900 -0.037 0.000 1.248 127 G CA -0.438 44.646 45.100 -0.026 0.000 0.838 127 G HN 0.281 nan 8.290 nan 0.000 0.566 128 N N -0.044 118.646 118.700 -0.018 0.000 2.379 128 N HA 0.105 4.823 4.740 -0.038 0.000 0.260 128 N C 1.085 176.577 175.510 -0.030 0.000 1.254 128 N CA -0.438 52.605 53.050 -0.012 0.000 0.958 128 N CB 0.731 39.222 38.487 0.006 0.000 1.208 128 N HN 0.459 nan 8.380 nan 0.000 0.532 129 E N -0.450 119.749 120.200 -0.002 0.000 2.085 129 E HA -0.280 4.047 4.350 -0.038 0.000 0.194 129 E C 1.424 178.032 176.600 0.012 0.000 0.994 129 E CA 1.625 58.037 56.400 0.020 0.000 0.801 129 E CB -0.212 29.526 29.700 0.062 0.000 0.743 129 E HN 0.764 nan 8.360 nan 0.000 0.453 130 E N -0.264 119.947 120.200 0.017 0.000 2.072 130 E HA -0.251 4.076 4.350 -0.038 0.000 0.191 130 E C 2.106 178.719 176.600 0.021 0.000 0.985 130 E CA 1.228 57.640 56.400 0.020 0.000 0.801 130 E CB -0.064 29.651 29.700 0.024 0.000 0.750 130 E HN 0.404 nan 8.360 nan 0.000 0.452 131 Q N 0.323 120.149 119.800 0.043 0.000 2.084 131 Q HA -0.164 4.154 4.340 -0.038 0.000 0.202 131 Q C 2.219 178.262 176.000 0.073 0.000 0.978 131 Q CA 1.652 57.532 55.803 0.128 0.000 0.844 131 Q CB -0.008 28.793 28.738 0.105 0.000 0.898 131 Q HN 0.180 nan 8.270 nan 0.000 0.426 132 K N 0.752 121.090 120.400 -0.104 0.000 2.026 132 K HA -0.115 4.182 4.320 -0.038 0.000 0.208 132 K C 2.014 178.505 176.600 -0.183 0.000 1.048 132 K CA 1.037 57.138 56.287 -0.310 0.000 0.929 132 K CB -0.055 31.933 32.500 -0.854 0.000 0.713 132 K HN 0.085 nan 8.250 nan 0.000 0.439 133 K N 1.103 121.474 120.400 -0.050 0.000 2.148 133 K HA -0.142 4.155 4.320 -0.038 0.000 0.204 133 K C 2.135 178.735 176.600 -0.001 0.000 1.050 133 K CA 1.001 57.335 56.287 0.079 0.000 0.942 133 K CB 0.012 32.581 32.500 0.114 0.000 0.724 133 K HN 0.071 nan 8.250 nan 0.000 0.446 134 K N 0.275 120.631 120.400 -0.074 0.000 1.984 134 K HA -0.146 4.151 4.320 -0.038 0.000 0.209 134 K C 1.816 178.252 176.600 -0.273 0.000 1.046 134 K CA 1.550 57.698 56.287 -0.232 0.000 0.934 134 K CB -0.085 32.176 32.500 -0.398 0.000 0.717 134 K HN 0.068 nan 8.250 nan 0.000 0.438 135 Y N 0.417 120.703 120.300 -0.024 0.000 2.347 135 Y HA 0.052 4.581 4.550 -0.036 0.000 0.294 135 Y C 1.952 177.836 175.900 -0.027 0.000 1.117 135 Y CA 0.484 58.568 58.100 -0.027 0.000 1.184 135 Y CB 0.079 38.514 38.460 -0.042 0.000 1.047 135 Y HN -0.030 nan 8.280 nan 0.000 0.546 136 L N 0.096 121.374 121.223 0.091 0.000 2.046 136 L HA -0.144 4.173 4.340 -0.038 0.000 0.208 136 L C -0.615 176.299 176.870 0.073 0.000 1.077 136 L CA 1.137 56.010 54.840 0.054 0.000 0.747 136 L CB -1.802 40.263 42.059 0.009 0.000 0.896 136 L HN 0.154 nan 8.230 nan 0.000 0.432 137 P HA -0.170 nan 4.420 nan 0.000 0.218 137 P C 1.808 179.139 177.300 0.052 0.000 1.148 137 P CA 1.440 64.578 63.100 0.063 0.000 0.822 137 P CB 0.090 31.820 31.700 0.049 0.000 0.784 138 L N -2.125 119.130 121.223 0.053 0.000 2.127 138 L HA -0.037 4.280 4.340 -0.038 0.000 0.203 138 L C 2.429 179.351 176.870 0.087 0.000 1.080 138 L CA 0.885 55.759 54.840 0.056 0.000 0.768 138 L CB -0.887 41.202 42.059 0.051 0.000 0.924 138 L HN -0.104 nan 8.230 nan 0.000 0.444 139 L N -0.108 121.182 121.223 0.112 0.000 2.093 139 L HA -0.142 4.175 4.340 -0.038 0.000 0.208 139 L C 2.827 179.808 176.870 0.185 0.000 1.085 139 L CA 1.015 55.955 54.840 0.168 0.000 0.755 139 L CB -0.696 41.397 42.059 0.057 0.000 0.904 139 L HN 0.242 nan 8.230 nan 0.000 0.435 140 A N -0.083 122.794 122.820 0.096 0.000 2.019 140 A HA -0.172 4.125 4.320 -0.038 0.000 0.219 140 A C 2.275 179.900 177.584 0.068 0.000 1.164 140 A CA 2.066 54.147 52.037 0.075 0.000 0.644 140 A CB -0.679 18.352 19.000 0.051 0.000 0.805 140 A HN 0.519 nan 8.150 nan 0.000 0.449 141 T N -5.562 109.026 114.554 0.056 0.000 3.040 141 T HA 0.426 4.753 4.350 -0.038 0.000 0.250 141 T C 1.380 176.080 174.700 0.001 0.000 1.058 141 T CA 1.048 63.162 62.100 0.024 0.000 0.988 141 T CB 0.354 69.232 68.868 0.018 0.000 0.993 141 T HN 1.626 nan 8.240 nan 0.000 0.519 142 G N 1.511 110.311 108.800 -0.000 0.000 2.176 142 G HA2 -0.321 3.617 3.960 -0.038 0.000 0.253 142 G HA3 -0.321 3.617 3.960 -0.038 0.000 0.253 142 G C 0.561 175.431 174.900 -0.050 0.000 0.979 142 G CA 0.561 45.599 45.100 -0.104 0.000 0.641 142 G HN 0.568 nan 8.290 nan 0.000 0.530 143 E N 0.012 120.212 120.200 -0.001 0.000 2.118 143 E HA -0.046 4.281 4.350 -0.038 0.000 0.195 143 E C 1.143 177.757 176.600 0.023 0.000 0.992 143 E CA 1.126 57.532 56.400 0.011 0.000 0.804 143 E CB -0.006 29.706 29.700 0.020 0.000 0.741 143 E HN 0.522 nan 8.360 nan 0.000 0.458 144 K N 0.298 120.725 120.400 0.045 0.000 2.324 144 K HA 0.409 4.706 4.320 -0.038 0.000 0.253 144 K C -1.001 175.653 176.600 0.089 0.000 0.932 144 K CA -0.549 55.775 56.287 0.063 0.000 0.799 144 K CB 2.047 34.602 32.500 0.092 0.000 1.154 144 K HN -0.006 nan 8.250 nan 0.000 0.425 145 L N 1.822 123.079 121.223 0.057 0.000 2.325 145 L HA 0.631 4.948 4.340 -0.038 0.000 0.278 145 L C -0.140 176.785 176.870 0.092 0.000 1.023 145 L CA -0.797 54.091 54.840 0.081 0.000 0.811 145 L CB 1.830 43.917 42.059 0.047 0.000 1.249 145 L HN 0.699 nan 8.230 nan 0.000 0.431 146 A N 1.942 124.914 122.820 0.254 0.000 2.330 146 A HA 0.979 5.276 4.320 -0.038 0.000 0.329 146 A C -0.740 176.715 177.584 -0.216 0.000 1.135 146 A CA -0.309 51.664 52.037 -0.106 0.000 0.817 146 A CB 1.731 20.615 19.000 -0.193 0.000 1.269 146 A HN 0.800 nan 8.150 nan 0.000 0.469 147 A N -0.405 122.204 122.820 -0.351 0.000 2.594 147 A HA 0.697 4.994 4.320 -0.038 0.000 0.291 147 A C -1.892 175.673 177.584 -0.030 0.000 1.105 147 A CA -0.382 51.500 52.037 -0.258 0.000 0.694 147 A CB 1.060 19.764 19.000 -0.493 0.000 1.291 147 A HN 1.492 nan 8.150 nan 0.000 0.410 148 Y N 0.521 120.784 120.300 -0.061 0.000 2.361 148 Y HA 0.609 5.146 4.550 -0.021 0.000 0.337 148 Y C -0.160 175.811 175.900 0.117 0.000 0.965 148 Y CA -0.518 57.597 58.100 0.024 0.000 1.091 148 Y CB 1.847 40.304 38.460 -0.005 0.000 1.182 148 Y HN 1.013 nan 8.280 nan 0.000 0.450 149 A N 7.056 129.792 122.820 -0.140 0.000 2.709 149 A HA 0.489 4.786 4.320 -0.038 0.000 0.332 149 A C -0.817 176.721 177.584 -0.076 0.000 1.241 149 A CA -0.353 51.666 52.037 -0.030 0.000 0.782 149 A CB 0.284 19.315 19.000 0.052 0.000 1.109 149 A HN 0.850 nan 8.150 nan 0.000 0.472 150 L N 2.046 123.213 121.223 -0.093 0.000 2.519 150 L HA 0.317 4.635 4.340 -0.038 0.000 0.194 150 L C 1.009 177.886 176.870 0.013 0.000 1.072 150 L CA 1.543 56.346 54.840 -0.062 0.000 0.845 150 L CB -0.193 41.740 42.059 -0.209 0.000 1.138 150 L HN 0.413 nan 8.230 nan 0.000 0.487 151 T N 2.056 116.642 114.554 0.054 0.000 2.946 151 T HA 0.176 4.503 4.350 -0.038 0.000 0.311 151 T C -0.131 174.571 174.700 0.003 0.000 1.063 151 T CA 0.190 62.333 62.100 0.070 0.000 1.139 151 T CB 0.236 69.208 68.868 0.173 0.000 0.994 151 T HN 0.302 nan 8.240 nan 0.000 0.547 152 E N 2.692 122.874 120.200 -0.029 0.000 2.378 152 E HA 0.257 4.584 4.350 -0.038 0.000 0.265 152 E C -1.868 174.637 176.600 -0.158 0.000 0.932 152 E CA -2.342 54.004 56.400 -0.090 0.000 0.795 152 E CB 1.376 31.046 29.700 -0.051 0.000 1.296 152 E HN 0.198 nan 8.360 nan 0.000 0.438 153 P HA -0.126 nan 4.420 nan 0.000 0.216 153 P C 0.953 178.178 177.300 -0.125 0.000 1.150 153 P CA 1.293 64.261 63.100 -0.220 0.000 0.837 153 P CB 0.132 31.727 31.700 -0.175 0.000 0.786 154 G N -1.736 107.017 108.800 -0.079 0.000 3.088 154 G HA2 0.106 4.044 3.960 -0.038 0.000 0.217 154 G HA3 0.106 4.044 3.960 -0.038 0.000 0.217 154 G C -0.133 174.753 174.900 -0.024 0.000 1.159 154 G CA 0.174 45.248 45.100 -0.043 0.000 0.760 154 G HN 0.370 nan 8.290 nan 0.000 0.550 155 S N -0.967 114.721 115.700 -0.021 0.000 2.673 155 S HA 0.641 5.089 4.470 -0.038 0.000 0.256 155 S C 0.373 174.990 174.600 0.029 0.000 1.141 155 S CA -0.051 58.150 58.200 0.002 0.000 1.109 155 S CB 1.375 64.576 63.200 0.001 0.000 1.101 155 S HN 0.220 nan 8.310 nan 0.000 0.471 156 G N 1.884 110.718 108.800 0.057 0.000 2.534 156 G HA2 0.203 4.141 3.960 -0.038 0.000 0.220 156 G HA3 0.203 4.141 3.960 -0.038 0.000 0.220 156 G C 1.137 176.089 174.900 0.086 0.000 1.699 156 G CA 0.303 45.472 45.100 0.115 0.000 0.769 156 G HN 0.603 nan 8.290 nan 0.000 0.632 157 S N 0.706 116.450 115.700 0.073 0.000 2.368 157 S HA -0.070 4.377 4.470 -0.038 0.000 0.225 157 S C 1.120 175.728 174.600 0.013 0.000 1.030 157 S CA 1.123 59.351 58.200 0.047 0.000 0.999 157 S CB -0.167 63.056 63.200 0.040 0.000 0.844 157 S HN 0.423 nan 8.310 nan 0.000 0.459 158 D N 1.216 121.616 120.400 -0.001 0.000 2.619 158 D HA 0.424 5.041 4.640 -0.038 0.000 0.224 158 D C 0.790 177.058 176.300 -0.053 0.000 1.133 158 D CA -0.086 53.893 54.000 -0.036 0.000 1.017 158 D CB 0.133 40.912 40.800 -0.034 0.000 1.077 158 D HN 0.180 nan 8.370 nan 0.000 0.503 159 A N 2.544 125.324 122.820 -0.066 0.000 2.066 159 A HA -0.028 4.269 4.320 -0.038 0.000 0.218 159 A C 2.012 179.504 177.584 -0.153 0.000 1.157 159 A CA 0.522 52.519 52.037 -0.066 0.000 0.670 159 A CB -0.239 18.728 19.000 -0.056 0.000 0.804 159 A HN 0.596 nan 8.150 nan 0.000 0.453 160 L N -0.883 120.152 121.223 -0.313 0.000 2.554 160 L HA 0.061 4.378 4.340 -0.038 0.000 0.226 160 L C 2.156 178.872 176.870 -0.257 0.000 1.137 160 L CA 0.456 54.938 54.840 -0.596 0.000 0.863 160 L CB -0.331 41.332 42.059 -0.660 0.000 0.985 160 L HN 0.436 nan 8.230 nan 0.000 0.451 161 G N 0.499 109.228 108.800 -0.119 0.000 3.061 161 G HA2 0.199 4.136 3.960 -0.038 0.000 0.208 161 G HA3 0.199 4.136 3.960 -0.038 0.000 0.208 161 G C 0.862 175.775 174.900 0.021 0.000 1.175 161 G CA 0.195 45.269 45.100 -0.042 0.000 0.812 161 G HN 0.357 nan 8.290 nan 0.000 0.523 162 A N 0.067 122.942 122.820 0.091 0.000 2.587 162 A HA 0.252 4.549 4.320 -0.038 0.000 0.235 162 A C 1.208 178.848 177.584 0.095 0.000 1.044 162 A CA 0.467 52.583 52.037 0.132 0.000 0.754 162 A CB 0.319 19.481 19.000 0.270 0.000 0.968 162 A HN 0.388 nan 8.150 nan 0.000 0.509 163 K N 0.670 121.097 120.400 0.045 0.000 2.355 163 K HA 0.058 4.356 4.320 -0.038 0.000 0.198 163 K C 0.098 176.703 176.600 0.008 0.000 1.039 163 K CA 0.211 56.510 56.287 0.021 0.000 1.075 163 K CB 0.374 32.872 32.500 -0.003 0.000 0.870 163 K HN 0.759 nan 8.250 nan 0.000 0.540 164 T N 2.652 117.209 114.554 0.005 0.000 2.871 164 T HA -0.017 4.310 4.350 -0.038 0.000 0.296 164 T C 0.391 175.081 174.700 -0.017 0.000 0.998 164 T CA 0.345 62.431 62.100 -0.022 0.000 1.162 164 T CB 0.591 69.436 68.868 -0.039 0.000 0.947 164 T HN 0.277 nan 8.240 nan 0.000 0.536 165 T N -0.116 114.416 114.554 -0.038 0.000 2.945 165 T HA 0.782 5.110 4.350 -0.038 0.000 0.286 165 T C -0.553 174.104 174.700 -0.072 0.000 1.025 165 T CA -1.094 60.988 62.100 -0.030 0.000 1.039 165 T CB 1.864 70.722 68.868 -0.018 0.000 1.068 165 T HN 0.712 nan 8.240 nan 0.000 0.497 166 A N 1.805 124.601 122.820 -0.040 0.000 2.427 166 A HA 0.778 5.075 4.320 -0.038 0.000 0.298 166 A C -0.427 177.233 177.584 0.126 0.000 1.036 166 A CA -1.056 50.949 52.037 -0.053 0.000 0.701 166 A CB 1.372 20.210 19.000 -0.270 0.000 1.250 166 A HN 1.058 nan 8.150 nan 0.000 0.412 167 R N 3.850 124.448 120.500 0.162 0.000 2.538 167 R HA 0.536 4.853 4.340 -0.038 0.000 0.292 167 R C -1.592 174.775 176.300 0.112 0.000 1.008 167 R CA -0.703 55.492 56.100 0.158 0.000 0.896 167 R CB 0.998 31.335 30.300 0.061 0.000 1.187 167 R HN 0.701 nan 8.270 nan 0.000 0.440 168 L N 4.349 125.589 121.223 0.029 0.000 2.578 168 L HA -0.047 4.270 4.340 -0.038 0.000 0.279 168 L C 0.547 177.359 176.870 -0.097 0.000 1.227 168 L CA 0.046 54.767 54.840 -0.199 0.000 0.900 168 L CB 0.021 41.961 42.059 -0.199 0.000 1.144 168 L HN 0.775 nan 8.230 nan 0.000 0.496 169 N N 2.916 121.554 118.700 -0.104 0.000 2.354 169 N HA 0.114 4.831 4.740 -0.038 0.000 0.246 169 N C 0.753 176.232 175.510 -0.052 0.000 1.285 169 N CA 0.101 53.116 53.050 -0.057 0.000 0.925 169 N CB 0.607 39.069 38.487 -0.042 0.000 1.174 169 N HN 0.594 nan 8.380 nan 0.000 0.478 170 A N 0.564 123.361 122.820 -0.037 0.000 1.927 170 A HA -0.272 4.025 4.320 -0.038 0.000 0.220 170 A C 1.736 179.301 177.584 -0.031 0.000 1.185 170 A CA 2.092 54.111 52.037 -0.030 0.000 0.639 170 A CB -1.008 17.977 19.000 -0.025 0.000 0.820 170 A HN 0.837 nan 8.150 nan 0.000 0.451 171 E N -1.470 118.714 120.200 -0.027 0.000 2.338 171 E HA 0.252 4.579 4.350 -0.038 0.000 0.197 171 E C 1.349 177.928 176.600 -0.036 0.000 1.007 171 E CA 0.761 57.148 56.400 -0.021 0.000 0.849 171 E CB -0.354 29.345 29.700 -0.001 0.000 0.774 171 E HN 0.898 nan 8.360 nan 0.000 0.506 172 G N 0.430 109.193 108.800 -0.062 0.000 2.143 172 G HA2 -0.347 3.590 3.960 -0.038 0.000 0.248 172 G HA3 -0.347 3.590 3.960 -0.038 0.000 0.248 172 G C 1.103 175.925 174.900 -0.131 0.000 0.991 172 G CA 0.965 46.002 45.100 -0.105 0.000 0.689 172 G HN 0.458 nan 8.290 nan 0.000 0.522 173 T N -3.901 110.598 114.554 -0.090 0.000 3.023 173 T HA 0.401 4.728 4.350 -0.038 0.000 0.249 173 T C 0.697 175.185 174.700 -0.353 0.000 1.050 173 T CA 1.193 63.206 62.100 -0.144 0.000 1.088 173 T CB 0.451 69.314 68.868 -0.009 0.000 0.946 173 T HN 0.558 nan 8.240 nan 0.000 0.480 174 H N -0.730 118.227 119.070 -0.188 0.000 2.806 174 H HA 0.533 5.066 4.556 -0.038 0.000 0.367 174 H C -1.648 173.533 175.328 -0.245 0.000 1.136 174 H CA -1.006 54.939 56.048 -0.171 0.000 1.178 174 H CB 0.973 30.652 29.762 -0.138 0.000 1.718 174 H HN 0.103 nan 8.280 nan 0.000 0.540 175 Y N 0.910 121.234 120.300 0.040 0.000 2.319 175 Y HA 0.302 4.830 4.550 -0.036 0.000 0.328 175 Y C 0.134 175.978 175.900 -0.093 0.000 1.133 175 Y CA -0.335 57.742 58.100 -0.038 0.000 1.265 175 Y CB 0.886 39.279 38.460 -0.110 0.000 1.218 175 Y HN 0.299 nan 8.280 nan 0.000 0.508 176 V N 6.161 126.106 119.914 0.053 0.000 2.333 176 V HA 0.223 4.320 4.120 -0.038 0.000 0.274 176 V C -0.455 175.600 176.094 -0.066 0.000 1.028 176 V CA -0.643 61.642 62.300 -0.024 0.000 0.851 176 V CB 0.530 32.337 31.823 -0.028 0.000 1.000 176 V HN 0.450 nan 8.190 nan 0.000 0.456 177 L N 5.469 126.620 121.223 -0.120 0.000 2.309 177 L HA 0.531 4.849 4.340 -0.038 0.000 0.282 177 L C -0.061 176.739 176.870 -0.117 0.000 1.036 177 L CA 0.210 54.949 54.840 -0.170 0.000 0.806 177 L CB 1.509 43.409 42.059 -0.265 0.000 1.220 177 L HN 0.617 nan 8.230 nan 0.000 0.429 178 N N 1.664 120.303 118.700 -0.102 0.000 2.352 178 N HA 0.856 5.573 4.740 -0.038 0.000 0.291 178 N C -0.367 175.097 175.510 -0.077 0.000 1.040 178 N CA -0.295 52.707 53.050 -0.080 0.000 0.864 178 N CB 2.185 40.637 38.487 -0.059 0.000 1.440 178 N HN 0.783 nan 8.380 nan 0.000 0.483 179 G N 0.789 109.542 108.800 -0.079 0.000 2.352 179 G HA2 0.156 4.093 3.960 -0.038 0.000 0.283 179 G HA3 0.156 4.093 3.960 -0.038 0.000 0.283 179 G C -1.961 172.886 174.900 -0.088 0.000 1.308 179 G CA -0.770 44.286 45.100 -0.074 0.000 0.892 179 G HN 0.413 nan 8.290 nan 0.000 0.504 180 E N 0.139 120.287 120.200 -0.087 0.000 2.275 180 E HA 0.449 4.777 4.350 -0.038 0.000 0.270 180 E C -1.034 175.505 176.600 -0.103 0.000 0.882 180 E CA -1.000 55.338 56.400 -0.103 0.000 0.758 180 E CB 2.300 31.939 29.700 -0.102 0.000 1.195 180 E HN 0.275 nan 8.360 nan 0.000 0.419 181 K N 2.334 122.667 120.400 -0.111 0.000 2.221 181 K HA 0.325 4.622 4.320 -0.038 0.000 0.258 181 K C -0.595 175.943 176.600 -0.104 0.000 0.944 181 K CA -0.610 55.623 56.287 -0.089 0.000 0.823 181 K CB 2.172 34.631 32.500 -0.068 0.000 1.113 181 K HN 0.500 nan 8.250 nan 0.000 0.431 182 Q N 1.778 121.500 119.800 -0.129 0.000 2.282 182 Q HA 0.231 4.548 4.340 -0.038 0.000 0.260 182 Q C -0.828 175.146 176.000 -0.042 0.000 0.964 182 Q CA -0.277 55.379 55.803 -0.246 0.000 0.880 182 Q CB 0.834 29.241 28.738 -0.552 0.000 1.286 182 Q HN 0.489 nan 8.270 nan 0.000 0.445 183 W N 3.724 125.049 121.300 0.041 0.000 4.754 183 W HA -0.165 4.476 4.660 -0.031 0.000 0.389 183 W C -1.197 175.362 176.519 0.066 0.000 1.497 183 W CA -0.151 57.233 57.345 0.065 0.000 0.851 183 W CB -1.768 27.750 29.460 0.097 0.000 2.661 183 W HN 0.444 nan 8.180 nan 0.000 1.339 184 I N 1.062 121.762 120.570 0.217 0.000 2.291 184 I HA 0.106 4.254 4.170 -0.038 0.000 0.292 184 I C 1.409 177.585 176.117 0.097 0.000 1.064 184 I CA -0.360 61.039 61.300 0.165 0.000 1.269 184 I CB -0.052 38.051 38.000 0.171 0.000 1.418 184 I HN -0.221 nan 8.210 nan 0.000 0.485 185 T N 7.089 121.681 114.554 0.064 0.000 2.940 185 T HA 0.056 4.384 4.350 -0.038 0.000 0.309 185 T C 0.993 175.604 174.700 -0.149 0.000 1.056 185 T CA 0.291 62.377 62.100 -0.024 0.000 1.137 185 T CB 0.146 68.997 68.868 -0.029 0.000 0.976 185 T HN 0.618 nan 8.240 nan 0.000 0.547 186 N N 0.607 119.110 118.700 -0.330 0.000 2.965 186 N HA -0.177 4.540 4.740 -0.038 0.000 0.232 186 N C 1.349 176.343 175.510 -0.859 0.000 0.913 186 N CA 1.209 53.816 53.050 -0.739 0.000 0.981 186 N CB -1.676 36.562 38.487 -0.415 0.000 1.077 186 N HN 0.522 nan 8.380 nan 0.000 0.589 187 S N -0.215 115.229 115.700 -0.428 0.000 2.400 187 S HA -0.074 4.373 4.470 -0.038 0.000 0.232 187 S C 2.005 176.458 174.600 -0.245 0.000 1.025 187 S CA 1.255 59.379 58.200 -0.126 0.000 0.993 187 S CB -0.157 63.051 63.200 0.015 0.000 0.808 187 S HN 0.686 nan 8.310 nan 0.000 0.478 188 A N 0.862 123.355 122.820 -0.544 0.000 2.019 188 A HA 0.010 4.308 4.320 -0.038 0.000 0.219 188 A C 1.500 178.977 177.584 -0.178 0.000 1.164 188 A CA 1.348 53.170 52.037 -0.359 0.000 0.644 188 A CB -0.473 18.218 19.000 -0.515 0.000 0.805 188 A HN 0.698 nan 8.150 nan 0.000 0.449 189 F N -3.426 116.455 119.950 -0.115 0.000 2.899 189 F HA 0.705 5.207 4.527 -0.042 0.000 0.337 189 F C 0.541 176.290 175.800 -0.085 0.000 1.129 189 F CA -1.022 56.941 58.000 -0.062 0.000 1.128 189 F CB -0.650 38.320 39.000 -0.051 0.000 1.154 189 F HN 0.114 nan 8.300 nan 0.000 0.531 190 A N 1.228 123.892 122.820 -0.260 0.000 2.462 190 A HA 0.266 4.564 4.320 -0.038 0.000 0.243 190 A C 0.879 178.344 177.584 -0.198 0.000 1.076 190 A CA 0.104 51.947 52.037 -0.325 0.000 0.773 190 A CB 0.138 18.599 19.000 -0.898 0.000 1.010 190 A HN 0.405 nan 8.150 nan 0.000 0.493 191 D N 0.535 120.853 120.400 -0.137 0.000 2.301 191 D HA 0.121 4.738 4.640 -0.038 0.000 0.206 191 D C -0.151 176.103 176.300 -0.078 0.000 0.979 191 D CA 1.092 55.068 54.000 -0.040 0.000 0.874 191 D CB 0.511 41.317 40.800 0.010 0.000 0.968 191 D HN 0.240 nan 8.370 nan 0.000 0.510 192 V N 1.267 121.040 119.914 -0.235 0.000 2.638 192 V HA 0.344 4.442 4.120 -0.038 0.000 0.306 192 V C -1.128 174.729 176.094 -0.394 0.000 1.052 192 V CA -0.747 61.428 62.300 -0.209 0.000 0.885 192 V CB 2.062 33.778 31.823 -0.178 0.000 0.999 192 V HN -0.156 nan 8.190 nan 0.000 0.424 193 F N 4.325 124.187 119.950 -0.147 0.000 2.493 193 F HA 0.584 5.088 4.527 -0.038 0.000 0.329 193 F C -0.012 175.702 175.800 -0.144 0.000 1.126 193 F CA -0.923 57.005 58.000 -0.120 0.000 0.937 193 F CB 1.771 40.705 39.000 -0.110 0.000 1.146 193 F HN 0.187 nan 8.300 nan 0.000 0.442 194 I N 4.994 125.571 120.570 0.011 0.000 2.308 194 I HA 0.217 4.364 4.170 -0.038 0.000 0.293 194 I C -0.165 175.836 176.117 -0.193 0.000 1.078 194 I CA -0.287 60.947 61.300 -0.109 0.000 1.292 194 I CB 0.205 38.178 38.000 -0.045 0.000 1.423 194 I HN 0.178 nan 8.210 nan 0.000 0.493 195 V N 8.013 127.819 119.914 -0.179 0.000 2.513 195 V HA 0.368 4.465 4.120 -0.038 0.000 0.299 195 V C -0.503 175.452 176.094 -0.232 0.000 1.035 195 V CA -0.760 61.457 62.300 -0.139 0.000 0.889 195 V CB 1.720 33.507 31.823 -0.059 0.000 0.988 195 V HN 0.397 nan 8.190 nan 0.000 0.440 196 Y N 2.467 122.655 120.300 -0.187 0.000 2.342 196 Y HA 0.771 5.297 4.550 -0.040 0.000 0.334 196 Y C 0.415 176.183 175.900 -0.220 0.000 1.067 196 Y CA -0.209 57.703 58.100 -0.313 0.000 1.128 196 Y CB 1.971 40.150 38.460 -0.469 0.000 1.200 196 Y HN 0.802 nan 8.280 nan 0.000 0.464 197 A N 2.746 125.539 122.820 -0.046 0.000 2.606 197 A HA 0.683 4.981 4.320 -0.038 0.000 0.293 197 A C -1.576 176.032 177.584 0.039 0.000 1.082 197 A CA -1.250 50.792 52.037 0.010 0.000 0.685 197 A CB 1.462 20.431 19.000 -0.052 0.000 1.284 197 A HN 0.686 nan 8.150 nan 0.000 0.408 198 K N 1.489 121.932 120.400 0.073 0.000 2.281 198 K HA 0.459 4.757 4.320 -0.038 0.000 0.272 198 K C -0.840 175.813 176.600 0.088 0.000 1.048 198 K CA -0.162 56.190 56.287 0.108 0.000 0.898 198 K CB 1.107 33.681 32.500 0.122 0.000 1.128 198 K HN 0.582 nan 8.250 nan 0.000 0.460 199 I N 4.114 124.763 120.570 0.132 0.000 2.668 199 I HA -0.168 3.979 4.170 -0.038 0.000 0.285 199 I C 0.166 176.343 176.117 0.099 0.000 1.168 199 I CA 0.611 62.008 61.300 0.161 0.000 1.424 199 I CB 0.145 38.282 38.000 0.229 0.000 1.377 199 I HN 0.743 nan 8.210 nan 0.000 0.560 200 D N 5.003 125.457 120.400 0.090 0.000 2.955 200 D HA -0.222 4.396 4.640 -0.038 0.000 0.226 200 D C 1.100 177.386 176.300 -0.023 0.000 1.178 200 D CA 1.420 55.438 54.000 0.029 0.000 0.808 200 D CB -1.393 39.421 40.800 0.022 0.000 1.099 200 D HN 1.131 nan 8.370 nan 0.000 0.421 201 G N -0.267 108.528 108.800 -0.008 0.000 2.153 201 G HA2 -0.374 3.563 3.960 -0.038 0.000 0.252 201 G HA3 -0.374 3.563 3.960 -0.038 0.000 0.252 201 G C 0.681 175.552 174.900 -0.047 0.000 0.994 201 G CA 1.255 46.346 45.100 -0.015 0.000 0.698 201 G HN 0.519 nan 8.290 nan 0.000 0.521 202 E N -0.847 119.285 120.200 -0.114 0.000 2.564 202 E HA 0.244 4.571 4.350 -0.038 0.000 0.203 202 E C 0.603 177.114 176.600 -0.149 0.000 0.867 202 E CA 0.280 56.538 56.400 -0.236 0.000 1.250 202 E CB 0.446 29.825 29.700 -0.534 0.000 1.215 202 E HN 0.672 nan 8.360 nan 0.000 0.566 203 H N -0.273 118.858 119.070 0.102 0.000 2.623 203 H HA 0.262 4.795 4.556 -0.039 0.000 0.299 203 H C -1.111 174.303 175.328 0.145 0.000 1.052 203 H CA -0.903 55.213 56.048 0.114 0.000 1.231 203 H CB 0.501 30.307 29.762 0.073 0.000 1.389 203 H HN 0.034 nan 8.280 nan 0.000 0.469 204 F N 3.419 123.460 119.950 0.151 0.000 2.533 204 F HA 0.185 4.687 4.527 -0.042 0.000 0.378 204 F C -0.295 175.567 175.800 0.103 0.000 1.070 204 F CA 0.264 58.340 58.000 0.127 0.000 1.172 204 F CB 0.208 39.276 39.000 0.114 0.000 1.085 204 F HN 0.362 nan 8.300 nan 0.000 0.552 205 S N 3.743 119.221 115.700 -0.370 0.000 2.588 205 S HA 0.855 5.302 4.470 -0.038 0.000 0.275 205 S C -0.903 173.300 174.600 -0.661 0.000 1.130 205 S CA -0.682 57.254 58.200 -0.440 0.000 0.855 205 S CB 1.665 64.579 63.200 -0.476 0.000 1.116 205 S HN 0.865 nan 8.310 nan 0.000 0.472 206 A N 1.260 123.600 122.820 -0.801 0.000 2.325 206 A HA 0.925 5.222 4.320 -0.038 0.000 0.333 206 A C -1.381 175.645 177.584 -0.930 0.000 1.155 206 A CA -0.456 51.036 52.037 -0.907 0.000 0.814 206 A CB 0.326 18.770 19.000 -0.927 0.000 1.206 206 A HN 0.600 nan 8.150 nan 0.000 0.482 207 F N 0.224 119.914 119.950 -0.432 0.000 2.578 207 F HA 0.478 4.981 4.527 -0.039 0.000 0.311 207 F C -0.181 175.487 175.800 -0.218 0.000 1.094 207 F CA -0.377 57.463 58.000 -0.266 0.000 0.923 207 F CB 1.997 40.870 39.000 -0.211 0.000 1.230 207 F HN 0.353 nan 8.300 nan 0.000 0.450 208 I N 3.737 124.316 120.570 0.015 0.000 2.337 208 I HA 0.359 4.507 4.170 -0.038 0.000 0.291 208 I C -0.825 175.326 176.117 0.056 0.000 1.046 208 I CA -0.530 60.716 61.300 -0.091 0.000 1.324 208 I CB 0.725 38.549 38.000 -0.294 0.000 1.409 208 I HN 0.194 nan 8.210 nan 0.000 0.494 209 V N 6.504 126.432 119.914 0.023 0.000 2.407 209 V HA 0.258 4.356 4.120 -0.038 0.000 0.291 209 V C 0.042 176.060 176.094 -0.127 0.000 1.018 209 V CA -0.811 61.532 62.300 0.071 0.000 0.842 209 V CB 1.516 33.388 31.823 0.081 0.000 0.996 209 V HN 0.666 nan 8.190 nan 0.000 0.426 210 E N 3.037 122.833 120.200 -0.674 0.000 2.331 210 E HA 0.168 4.496 4.350 -0.038 0.000 0.272 210 E C 0.713 177.125 176.600 -0.313 0.000 1.036 210 E CA -0.375 55.668 56.400 -0.596 0.000 0.864 210 E CB 1.546 30.668 29.700 -0.963 0.000 1.035 210 E HN 0.569 nan 8.360 nan 0.000 0.408 211 K N 2.470 122.870 120.400 0.000 0.000 2.152 211 K HA -0.198 4.099 4.320 -0.038 0.000 0.206 211 K C 0.536 177.142 176.600 0.010 0.000 1.048 211 K CA 1.412 57.750 56.287 0.085 0.000 0.933 211 K CB 0.197 32.837 32.500 0.233 0.000 0.721 211 K HN 0.405 nan 8.250 nan 0.000 0.447 212 D N -0.206 120.182 120.400 -0.019 0.000 2.363 212 D HA -0.065 4.552 4.640 -0.038 0.000 0.226 212 D C -0.165 176.228 176.300 0.154 0.000 1.020 212 D CA 0.396 54.425 54.000 0.048 0.000 0.892 212 D CB -0.054 40.780 40.800 0.056 0.000 0.900 212 D HN 0.103 nan 8.370 nan 0.000 0.531 213 Y N 1.188 121.519 120.300 0.051 0.000 2.480 213 Y HA 0.265 4.793 4.550 -0.037 0.000 0.338 213 Y C 1.101 177.000 175.900 -0.002 0.000 1.220 213 Y CA -1.813 56.306 58.100 0.033 0.000 1.430 213 Y CB -0.043 38.440 38.460 0.039 0.000 1.311 213 Y HN -0.177 nan 8.280 nan 0.000 0.575 214 A N 1.503 124.409 122.820 0.142 0.000 2.540 214 A HA 0.409 4.706 4.320 -0.038 0.000 0.239 214 A C 1.333 178.932 177.584 0.025 0.000 1.061 214 A CA 0.628 52.691 52.037 0.043 0.000 0.758 214 A CB -0.858 18.130 19.000 -0.020 0.000 0.991 214 A HN 1.588 nan 8.150 nan 0.000 0.502 215 G N 0.580 109.380 108.800 -0.000 0.000 2.141 215 G HA2 -0.116 3.821 3.960 -0.038 0.000 0.242 215 G HA3 -0.116 3.821 3.960 -0.038 0.000 0.242 215 G C 0.050 174.927 174.900 -0.039 0.000 0.982 215 G CA 0.119 45.204 45.100 -0.025 0.000 0.662 215 G HN 1.478 nan 8.290 nan 0.000 0.527 216 V N 1.481 121.377 119.914 -0.030 0.000 2.398 216 V HA 0.826 4.923 4.120 -0.038 0.000 0.286 216 V C 0.539 176.581 176.094 -0.088 0.000 1.026 216 V CA 0.311 62.562 62.300 -0.082 0.000 0.868 216 V CB 1.454 33.227 31.823 -0.084 0.000 0.982 216 V HN 1.175 nan 8.190 nan 0.000 0.443 217 S N 2.832 118.457 115.700 -0.124 0.000 2.752 217 S HA 0.871 5.319 4.470 -0.038 0.000 0.284 217 S C -0.518 174.006 174.600 -0.128 0.000 1.189 217 S CA -0.343 57.799 58.200 -0.096 0.000 0.835 217 S CB 2.330 65.496 63.200 -0.057 0.000 1.192 217 S HN 0.934 nan 8.310 nan 0.000 0.506 218 T N -1.252 113.254 114.554 -0.080 0.000 2.906 218 T HA 0.786 5.113 4.350 -0.038 0.000 0.295 218 T C 0.124 174.802 174.700 -0.036 0.000 1.075 218 T CA -0.205 61.850 62.100 -0.075 0.000 1.005 218 T CB 1.237 70.073 68.868 -0.054 0.000 1.136 218 T HN 1.381 nan 8.240 nan 0.000 0.498 219 S N 1.064 116.746 115.700 -0.030 0.000 2.655 219 S HA 0.629 5.076 4.470 -0.038 0.000 0.265 219 S C -2.589 172.027 174.600 0.025 0.000 1.240 219 S CA -1.054 57.144 58.200 -0.005 0.000 0.986 219 S CB -0.515 62.680 63.200 -0.009 0.000 0.985 219 S HN 0.643 nan 8.310 nan 0.000 0.562 220 P HA 0.149 nan 4.420 nan 0.000 0.269 220 P C -0.266 177.093 177.300 0.099 0.000 1.217 220 P CA -0.176 62.970 63.100 0.078 0.000 0.783 220 P CB 0.222 31.969 31.700 0.079 0.000 0.898 221 E N 1.795 122.081 120.200 0.142 0.000 2.481 221 E HA -0.053 4.274 4.350 -0.038 0.000 0.263 221 E C 0.322 177.036 176.600 0.190 0.000 0.992 221 E CA 0.542 57.046 56.400 0.173 0.000 0.938 221 E CB 0.235 30.091 29.700 0.259 0.000 0.933 221 E HN 0.382 nan 8.360 nan 0.000 0.453 222 E N 1.775 122.096 120.200 0.201 0.000 2.390 222 E HA 0.040 4.368 4.350 -0.038 0.000 0.261 222 E C 0.089 176.825 176.600 0.226 0.000 1.076 222 E CA 0.009 56.539 56.400 0.217 0.000 0.905 222 E CB 0.815 30.675 29.700 0.268 0.000 0.984 222 E HN 0.220 nan 8.360 nan 0.000 0.427 223 K N 2.773 123.280 120.400 0.178 0.000 2.253 223 K HA 0.182 4.480 4.320 -0.038 0.000 0.277 223 K C -0.306 176.362 176.600 0.113 0.000 1.053 223 K CA -0.169 56.204 56.287 0.143 0.000 0.892 223 K CB 0.493 33.052 32.500 0.098 0.000 1.102 223 K HN 0.276 nan 8.250 nan 0.000 0.469 227 I N -2.082 118.523 120.570 0.058 0.000 5.200 227 I HA -0.293 3.854 4.170 -0.038 0.000 0.126 227 I C 1.108 177.331 176.117 0.176 0.000 1.374 227 I CA 1.579 62.952 61.300 0.123 0.000 2.633 227 I CB -1.303 36.781 38.000 0.140 0.000 2.409 227 I HN 0.558 nan 8.210 nan 0.000 0.319 228 K N 1.186 121.687 120.400 0.167 0.000 2.209 228 K HA -0.131 4.166 4.320 -0.038 0.000 0.204 228 K C 2.032 178.859 176.600 0.379 0.000 1.048 228 K CA 1.886 58.321 56.287 0.246 0.000 0.940 228 K CB -0.196 32.386 32.500 0.137 0.000 0.729 228 K HN 0.969 nan 8.250 nan 0.000 0.451 229 C N -0.431 119.060 119.300 0.318 0.000 2.576 229 C HA 0.160 4.597 4.460 -0.038 0.000 0.267 229 C C 1.219 176.514 174.990 0.509 0.000 1.364 229 C CA -1.017 58.242 59.018 0.402 0.000 1.723 229 C CB -0.880 27.045 27.740 0.309 0.000 1.778 229 C HN 0.094 nan 8.230 nan 0.000 0.572 230 S N 1.657 117.590 115.700 0.388 0.000 2.499 230 S HA 0.388 4.836 4.470 -0.038 0.000 0.275 230 S C 0.231 174.967 174.600 0.227 0.000 1.257 230 S CA 0.001 58.394 58.200 0.320 0.000 1.050 230 S CB 0.500 63.839 63.200 0.231 0.000 0.937 230 S HN 0.702 nan 8.310 nan 0.000 0.490 231 S N 3.923 119.626 115.700 0.006 0.000 2.549 231 S HA 0.415 4.862 4.470 -0.038 0.000 0.279 231 S C -0.505 174.003 174.600 -0.153 0.000 1.321 231 S CA -0.113 57.877 58.200 -0.350 0.000 1.054 231 S CB 0.022 62.606 63.200 -1.027 0.000 0.899 231 S HN 0.787 nan 8.310 nan 0.000 0.497 232 T N 6.425 120.952 114.554 -0.044 0.000 3.170 232 T HA 0.484 4.812 4.350 -0.038 0.000 0.315 232 T C -0.662 174.098 174.700 0.100 0.000 0.967 232 T CA -0.711 61.432 62.100 0.072 0.000 1.024 232 T CB 0.817 69.784 68.868 0.166 0.000 1.018 232 T HN 0.711 nan 8.240 nan 0.000 0.449 233 R N 0.823 121.368 120.500 0.075 0.000 2.817 233 R HA 0.715 5.033 4.340 -0.038 0.000 0.268 233 R C -0.732 175.589 176.300 0.035 0.000 1.027 233 R CA -1.071 55.063 56.100 0.056 0.000 0.928 233 R CB 1.398 31.701 30.300 0.005 0.000 1.228 233 R HN 0.368 nan 8.270 nan 0.000 0.469 234 T N 1.779 116.325 114.554 -0.014 0.000 2.856 234 T HA 0.246 4.573 4.350 -0.038 0.000 0.292 234 T C -0.604 174.038 174.700 -0.097 0.000 0.980 234 T CA -0.410 61.650 62.100 -0.067 0.000 1.091 234 T CB 0.645 69.457 68.868 -0.093 0.000 0.936 234 T HN 0.168 nan 8.240 nan 0.000 0.503 235 L N 5.429 126.568 121.223 -0.141 0.000 2.281 235 L HA 0.516 4.833 4.340 -0.038 0.000 0.285 235 L C -0.808 175.940 176.870 -0.203 0.000 1.074 235 L CA -0.057 54.634 54.840 -0.247 0.000 0.817 235 L CB 0.032 41.866 42.059 -0.376 0.000 1.168 235 L HN 0.565 nan 8.230 nan 0.000 0.434 236 I N 6.567 127.025 120.570 -0.187 0.000 2.339 236 I HA 0.301 4.449 4.170 -0.038 0.000 0.290 236 I C -0.738 175.294 176.117 -0.142 0.000 0.994 236 I CA -0.456 60.761 61.300 -0.137 0.000 1.191 236 I CB 1.145 39.085 38.000 -0.101 0.000 1.343 236 I HN 0.446 nan 8.210 nan 0.000 0.458 237 L N 7.127 128.274 121.223 -0.127 0.000 2.295 237 L HA 0.455 4.772 4.340 -0.038 0.000 0.281 237 L C -0.371 176.445 176.870 -0.089 0.000 1.018 237 L CA -0.310 54.459 54.840 -0.118 0.000 0.841 237 L CB 0.863 42.842 42.059 -0.133 0.000 1.218 237 L HN 0.583 nan 8.230 nan 0.000 0.424 238 E N 3.399 123.554 120.200 -0.075 0.000 2.346 238 E HA 0.170 4.497 4.350 -0.038 0.000 0.239 238 E C -1.072 175.495 176.600 -0.056 0.000 0.943 238 E CA -0.576 55.788 56.400 -0.060 0.000 0.751 238 E CB 0.888 30.557 29.700 -0.052 0.000 1.241 238 E HN 0.450 nan 8.360 nan 0.000 0.423 239 D N 1.535 121.900 120.400 -0.059 0.000 2.686 239 D HA -0.207 4.410 4.640 -0.038 0.000 0.235 239 D C -0.328 175.936 176.300 -0.061 0.000 1.160 239 D CA 0.985 54.949 54.000 -0.059 0.000 0.645 239 D CB -1.061 39.707 40.800 -0.053 0.000 1.039 239 D HN 0.538 nan 8.370 nan 0.000 0.423 240 A N 0.356 123.137 122.820 -0.064 0.000 2.520 240 A HA 0.395 4.692 4.320 -0.038 0.000 0.245 240 A C 0.622 178.178 177.584 -0.047 0.000 1.072 240 A CA 0.067 52.077 52.037 -0.044 0.000 0.761 240 A CB 0.470 19.437 19.000 -0.055 0.000 1.004 240 A HN 0.369 nan 8.150 nan 0.000 0.499 241 L N 3.841 125.039 121.223 -0.041 0.000 2.280 241 L HA 0.420 4.737 4.340 -0.038 0.000 0.287 241 L C -0.868 175.927 176.870 -0.125 0.000 1.023 241 L CA -0.596 54.188 54.840 -0.094 0.000 0.819 241 L CB 1.418 43.345 42.059 -0.219 0.000 1.212 241 L HN 0.434 nan 8.230 nan 0.000 0.420 242 V N 5.001 124.901 119.914 -0.023 0.000 2.444 242 V HA 0.342 4.439 4.120 -0.038 0.000 0.294 242 V C -2.199 173.908 176.094 0.021 0.000 1.022 242 V CA -2.036 60.237 62.300 -0.045 0.000 0.850 242 V CB 1.862 33.733 31.823 0.081 0.000 0.992 242 V HN 0.562 nan 8.190 nan 0.000 0.426 243 P HA 0.026 nan 4.420 nan 0.000 0.265 243 P C 0.829 178.113 177.300 -0.027 0.000 1.187 243 P CA 0.106 63.036 63.100 -0.283 0.000 0.766 243 P CB 0.675 32.266 31.700 -0.182 0.000 0.820 244 K N 3.885 124.219 120.400 -0.109 0.000 2.113 244 K HA -0.222 4.075 4.320 -0.038 0.000 0.208 244 K C 1.427 178.117 176.600 0.151 0.000 1.047 244 K CA 1.576 57.904 56.287 0.068 0.000 0.928 244 K CB 0.007 32.440 32.500 -0.111 0.000 0.716 244 K HN 0.520 nan 8.250 nan 0.000 0.446 245 E N -0.226 120.008 120.200 0.057 0.000 2.482 245 E HA -0.132 4.195 4.350 -0.038 0.000 0.196 245 E C 0.488 177.151 176.600 0.104 0.000 1.047 245 E CA 0.746 57.186 56.400 0.067 0.000 0.869 245 E CB -0.154 29.568 29.700 0.037 0.000 0.836 245 E HN 0.283 nan 8.360 nan 0.000 0.520 246 N N 0.813 119.605 118.700 0.154 0.000 2.398 246 N HA 0.075 4.792 4.740 -0.038 0.000 0.188 246 N C 0.126 175.696 175.510 0.100 0.000 1.122 246 N CA -0.130 53.023 53.050 0.171 0.000 0.866 246 N CB -0.027 38.619 38.487 0.264 0.000 0.970 246 N HN 0.161 nan 8.380 nan 0.000 0.462 247 L N 1.241 122.499 121.223 0.059 0.000 2.559 247 L HA 0.073 4.391 4.340 -0.038 0.000 0.274 247 L C -0.389 176.335 176.870 -0.243 0.000 1.205 247 L CA 0.096 54.783 54.840 -0.255 0.000 0.907 247 L CB 0.248 42.172 42.059 -0.224 0.000 1.153 247 L HN 0.007 nan 8.230 nan 0.000 0.490 248 L N 7.202 128.201 121.223 -0.374 0.000 2.265 248 L HA 0.775 5.092 4.340 -0.038 0.000 0.289 248 L C 0.511 177.225 176.870 -0.260 0.000 1.033 248 L CA 1.066 55.755 54.840 -0.252 0.000 0.814 248 L CB 0.459 42.362 42.059 -0.258 0.000 1.203 248 L HN 0.972 nan 8.230 nan 0.000 0.423 249 G N 4.303 113.015 108.800 -0.147 0.000 2.553 249 G HA2 -0.191 3.746 3.960 -0.038 0.000 0.242 249 G HA3 -0.191 3.746 3.960 -0.038 0.000 0.242 249 G C -0.440 174.367 174.900 -0.156 0.000 1.277 249 G CA -0.093 44.927 45.100 -0.134 0.000 0.910 249 G HN 0.693 nan 8.290 nan 0.000 0.576 250 E N -0.516 119.592 120.200 -0.154 0.000 2.202 250 E HA 0.534 4.861 4.350 -0.038 0.000 0.272 250 E C 0.294 176.799 176.600 -0.158 0.000 0.951 250 E CA -0.878 55.445 56.400 -0.129 0.000 0.813 250 E CB 1.795 31.442 29.700 -0.088 0.000 1.151 250 E HN 0.476 nan 8.360 nan 0.000 0.398 251 I N 1.871 122.356 120.570 -0.142 0.000 2.821 251 I HA -0.122 4.025 4.170 -0.038 0.000 0.294 251 I C 1.407 177.464 176.117 -0.099 0.000 1.210 251 I CA 1.274 62.493 61.300 -0.135 0.000 1.430 251 I CB -0.146 37.798 38.000 -0.095 0.000 1.356 251 I HN 0.967 nan 8.210 nan 0.000 0.563 252 G N 5.005 113.798 108.800 -0.010 0.000 2.184 252 G HA2 -0.307 3.630 3.960 -0.038 0.000 0.264 252 G HA3 -0.307 3.630 3.960 -0.038 0.000 0.264 252 G C 0.640 175.637 174.900 0.162 0.000 0.975 252 G CA 0.023 45.194 45.100 0.117 0.000 0.642 252 G HN 0.681 nan 8.290 nan 0.000 0.536 253 K N 0.410 120.838 120.400 0.046 0.000 2.699 253 K HA 0.368 4.665 4.320 -0.038 0.000 0.210 253 K C 2.051 178.598 176.600 -0.089 0.000 1.076 253 K CA 0.199 56.466 56.287 -0.034 0.000 1.109 253 K CB 0.618 33.042 32.500 -0.127 0.000 0.862 253 K HN 0.247 nan 8.250 nan 0.000 0.470 254 G N 1.654 110.536 108.800 0.137 0.000 2.448 254 G HA2 -0.286 3.651 3.960 -0.038 0.000 0.219 254 G HA3 -0.286 3.651 3.960 -0.038 0.000 0.219 254 G C 1.422 176.594 174.900 0.455 0.000 1.127 254 G CA 0.804 46.033 45.100 0.216 0.000 0.766 254 G HN 0.529 nan 8.290 nan 0.000 0.552 255 H N 0.352 119.685 119.070 0.438 0.000 2.421 255 H HA 0.041 4.574 4.556 -0.039 0.000 0.298 255 H C 2.374 177.782 175.328 0.134 0.000 1.087 255 H CA 1.039 57.201 56.048 0.190 0.000 1.330 255 H CB -0.493 29.256 29.762 -0.021 0.000 1.388 255 H HN 0.394 nan 8.280 nan 0.000 0.526 256 I N 1.015 121.272 120.570 -0.521 0.000 2.226 256 I HA -0.239 3.909 4.170 -0.038 0.000 0.245 256 I C 2.651 178.635 176.117 -0.221 0.000 1.100 256 I CA 1.144 62.253 61.300 -0.318 0.000 1.374 256 I CB -0.179 37.564 38.000 -0.427 0.000 1.057 256 I HN 0.151 nan 8.210 nan 0.000 0.413 257 I N 0.662 121.016 120.570 -0.360 0.000 2.202 257 I HA -0.261 3.886 4.170 -0.038 0.000 0.242 257 I C 2.806 178.972 176.117 0.082 0.000 1.091 257 I CA 1.343 62.400 61.300 -0.405 0.000 1.368 257 I CB -0.564 37.230 38.000 -0.344 0.000 1.058 257 I HN 0.159 nan 8.210 nan 0.000 0.410 258 A N 0.877 123.843 122.820 0.244 0.000 1.902 258 A HA -0.251 4.046 4.320 -0.038 0.000 0.217 258 A C 2.254 179.942 177.584 0.172 0.000 1.181 258 A CA 1.593 53.775 52.037 0.241 0.000 0.623 258 A CB -0.953 18.081 19.000 0.057 0.000 0.818 258 A HN 0.518 nan 8.150 nan 0.000 0.443 259 F N 1.067 121.044 119.950 0.045 0.000 2.163 259 F HA -0.107 4.405 4.527 -0.024 0.000 0.297 259 F C 2.006 177.826 175.800 0.034 0.000 1.094 259 F CA 1.817 59.834 58.000 0.028 0.000 1.290 259 F CB -0.295 38.721 39.000 0.027 0.000 1.017 259 F HN 0.181 nan 8.300 nan 0.000 0.483 260 N N 1.008 119.585 118.700 -0.205 0.000 2.142 260 N HA -0.137 4.580 4.740 -0.038 0.000 0.186 260 N C 1.941 177.351 175.510 -0.166 0.000 1.023 260 N CA 1.487 54.380 53.050 -0.263 0.000 0.852 260 N CB -0.127 38.478 38.487 0.196 0.000 0.998 260 N HN 0.272 nan 8.380 nan 0.000 0.424 261 I N 1.859 122.410 120.570 -0.032 0.000 2.286 261 I HA -0.191 3.957 4.170 -0.038 0.000 0.248 261 I C 2.442 178.447 176.117 -0.187 0.000 1.115 261 I CA 0.624 61.871 61.300 -0.088 0.000 1.392 261 I CB -1.187 36.770 38.000 -0.072 0.000 1.065 261 I HN 0.181 nan 8.210 nan 0.000 0.418 262 L N 0.711 121.835 121.223 -0.165 0.000 2.042 262 L HA -0.289 4.028 4.340 -0.038 0.000 0.210 262 L C 2.142 178.902 176.870 -0.184 0.000 1.076 262 L CA 1.862 56.610 54.840 -0.154 0.000 0.749 262 L CB -0.399 41.603 42.059 -0.096 0.000 0.893 262 L HN 0.377 nan 8.230 nan 0.000 0.432 263 N N -0.233 118.308 118.700 -0.266 0.000 2.104 263 N HA -0.216 4.502 4.740 -0.038 0.000 0.190 263 N C 1.818 177.274 175.510 -0.090 0.000 1.024 263 N CA 1.389 54.314 53.050 -0.209 0.000 0.853 263 N CB -0.091 38.205 38.487 -0.318 0.000 1.008 263 N HN 0.315 nan 8.380 nan 0.000 0.424 264 I N 0.522 121.012 120.570 -0.134 0.000 2.286 264 I HA -0.121 4.026 4.170 -0.038 0.000 0.245 264 I C 2.596 178.479 176.117 -0.391 0.000 1.104 264 I CA 0.946 62.145 61.300 -0.169 0.000 1.397 264 I CB -0.643 37.285 38.000 -0.119 0.000 1.072 264 I HN 0.207 nan 8.210 nan 0.000 0.417 265 G N 0.630 109.254 108.800 -0.293 0.000 2.469 265 G HA2 -0.289 3.648 3.960 -0.038 0.000 0.219 265 G HA3 -0.289 3.648 3.960 -0.038 0.000 0.219 265 G C 1.762 176.526 174.900 -0.227 0.000 1.150 265 G CA 0.784 45.712 45.100 -0.287 0.000 0.763 265 G HN 0.212 nan 8.290 nan 0.000 0.561 266 R N -0.243 120.168 120.500 -0.148 0.000 2.082 266 R HA -0.126 4.191 4.340 -0.038 0.000 0.234 266 R C 2.507 178.790 176.300 -0.028 0.000 1.136 266 R CA 2.084 58.150 56.100 -0.057 0.000 0.935 266 R CB -0.831 29.462 30.300 -0.011 0.000 0.842 266 R HN 0.683 nan 8.270 nan 0.000 0.430 267 Y N -0.278 119.989 120.300 -0.055 0.000 2.314 267 Y HA 0.031 4.591 4.550 0.015 0.000 0.293 267 Y C 1.786 177.657 175.900 -0.048 0.000 1.129 267 Y CA 0.851 58.924 58.100 -0.044 0.000 1.201 267 Y CB -0.145 38.288 38.460 -0.045 0.000 0.999 267 Y HN -0.201 nan 8.280 nan 0.000 0.541 268 K N 1.260 121.245 120.400 -0.692 0.000 2.057 268 K HA -0.118 4.179 4.320 -0.038 0.000 0.207 268 K C 2.122 178.612 176.600 -0.184 0.000 1.049 268 K CA 1.527 57.526 56.287 -0.480 0.000 0.931 268 K CB -0.714 31.479 32.500 -0.512 0.000 0.714 268 K HN 0.551 nan 8.250 nan 0.000 0.440 269 L N -0.380 120.759 121.223 -0.140 0.000 2.042 269 L HA -0.133 4.184 4.340 -0.038 0.000 0.210 269 L C 2.040 178.915 176.870 0.007 0.000 1.076 269 L CA 2.012 56.831 54.840 -0.036 0.000 0.749 269 L CB -0.882 41.176 42.059 -0.001 0.000 0.893 269 L HN 0.348 nan 8.230 nan 0.000 0.432 270 G N -0.672 108.139 108.800 0.018 0.000 2.491 270 G HA2 -0.277 3.660 3.960 -0.038 0.000 0.218 270 G HA3 -0.277 3.660 3.960 -0.038 0.000 0.218 270 G C 1.490 176.404 174.900 0.024 0.000 1.180 270 G CA 1.193 46.323 45.100 0.050 0.000 0.774 270 G HN 0.325 nan 8.290 nan 0.000 0.562 271 V N 1.624 121.536 119.914 -0.004 0.000 2.287 271 V HA -0.108 3.989 4.120 -0.038 0.000 0.248 271 V C 3.166 179.278 176.094 0.028 0.000 1.053 271 V CA 2.129 64.410 62.300 -0.031 0.000 1.027 271 V CB -1.186 30.608 31.823 -0.049 0.000 0.646 271 V HN 0.469 nan 8.190 nan 0.000 0.447 272 G N 0.377 109.195 108.800 0.031 0.000 2.446 272 G HA2 -0.316 3.621 3.960 -0.038 0.000 0.217 272 G HA3 -0.316 3.621 3.960 -0.038 0.000 0.217 272 G C 1.769 176.705 174.900 0.060 0.000 1.168 272 G CA 1.807 46.944 45.100 0.061 0.000 0.771 272 G HN 0.586 nan 8.290 nan 0.000 0.551 273 T N -1.110 113.472 114.554 0.046 0.000 2.915 273 T HA -0.023 4.305 4.350 -0.038 0.000 0.269 273 T C 2.228 176.943 174.700 0.024 0.000 1.071 273 T CA 1.207 63.329 62.100 0.036 0.000 1.132 273 T CB -0.228 68.658 68.868 0.030 0.000 0.878 273 T HN 0.017 nan 8.240 nan 0.000 0.479 274 V N 1.818 121.750 119.914 0.029 0.000 2.379 274 V HA 0.053 4.150 4.120 -0.038 0.000 0.245 274 V C 3.036 179.136 176.094 0.010 0.000 1.044 274 V CA 1.746 64.052 62.300 0.011 0.000 1.036 274 V CB -1.304 30.542 31.823 0.039 0.000 0.664 274 V HN 0.671 nan 8.190 nan 0.000 0.453 275 G N -0.523 108.310 108.800 0.055 0.000 2.418 275 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.217 275 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.217 275 G C 1.828 176.754 174.900 0.045 0.000 1.158 275 G CA 1.224 46.364 45.100 0.066 0.000 0.771 275 G HN 0.528 nan 8.290 nan 0.000 0.545 276 S N 1.102 116.829 115.700 0.044 0.000 2.383 276 S HA 0.044 4.492 4.470 -0.038 0.000 0.227 276 S C 2.750 177.365 174.600 0.024 0.000 1.026 276 S CA 1.070 59.294 58.200 0.040 0.000 0.981 276 S CB -0.310 62.915 63.200 0.043 0.000 0.818 276 S HN 0.579 nan 8.310 nan 0.000 0.472 277 A N 1.915 124.735 122.820 0.001 0.000 1.930 277 A HA -0.093 4.205 4.320 -0.038 0.000 0.217 277 A C 2.046 179.610 177.584 -0.035 0.000 1.175 277 A CA 1.301 53.330 52.037 -0.013 0.000 0.627 277 A CB -0.377 18.599 19.000 -0.039 0.000 0.815 277 A HN 0.426 nan 8.150 nan 0.000 0.443 278 K N -0.926 119.425 120.400 -0.082 0.000 2.097 278 K HA -0.154 4.143 4.320 -0.038 0.000 0.206 278 K C 2.309 178.938 176.600 0.050 0.000 1.049 278 K CA 1.462 57.703 56.287 -0.077 0.000 0.933 278 K CB -0.120 32.329 32.500 -0.085 0.000 0.717 278 K HN 0.310 nan 8.250 nan 0.000 0.442 279 R N 1.372 121.904 120.500 0.053 0.000 2.092 279 R HA -0.032 4.285 4.340 -0.038 0.000 0.231 279 R C 1.942 178.294 176.300 0.088 0.000 1.119 279 R CA 1.634 57.778 56.100 0.074 0.000 0.970 279 R CB -0.651 29.686 30.300 0.062 0.000 0.864 279 R HN 0.176 nan 8.270 nan 0.000 0.440 280 A N -0.183 122.682 122.820 0.077 0.000 1.902 280 A HA -0.092 4.205 4.320 -0.038 0.000 0.217 280 A C 2.317 179.975 177.584 0.123 0.000 1.181 280 A CA 1.727 53.819 52.037 0.092 0.000 0.623 280 A CB -0.764 18.280 19.000 0.072 0.000 0.818 280 A HN 0.178 nan 8.150 nan 0.000 0.443 281 V N 0.078 120.065 119.914 0.121 0.000 2.287 281 V HA -0.307 3.791 4.120 -0.038 0.000 0.248 281 V C 2.563 178.756 176.094 0.164 0.000 1.053 281 V CA 2.468 64.862 62.300 0.157 0.000 1.027 281 V CB -0.713 31.229 31.823 0.198 0.000 0.646 281 V HN 0.806 nan 8.190 nan 0.000 0.447 282 E N 0.467 120.761 120.200 0.158 0.000 2.031 282 E HA -0.238 4.089 4.350 -0.038 0.000 0.193 282 E C 2.203 178.890 176.600 0.146 0.000 0.994 282 E CA 2.145 58.633 56.400 0.147 0.000 0.800 282 E CB -0.229 29.551 29.700 0.133 0.000 0.752 282 E HN 0.751 nan 8.360 nan 0.000 0.447 283 I N -1.271 119.395 120.570 0.160 0.000 2.493 283 I HA -0.113 4.034 4.170 -0.038 0.000 0.254 283 I C 2.041 178.321 176.117 0.272 0.000 1.160 283 I CA 1.102 62.526 61.300 0.206 0.000 1.445 283 I CB -0.148 37.972 38.000 0.201 0.000 1.086 283 I HN -0.055 nan 8.210 nan 0.000 0.433 284 S N 1.682 117.530 115.700 0.246 0.000 2.387 284 S HA 0.073 4.520 4.470 -0.038 0.000 0.226 284 S C 2.302 176.986 174.600 0.140 0.000 1.026 284 S CA 1.214 59.539 58.200 0.208 0.000 0.972 284 S CB -0.259 63.052 63.200 0.185 0.000 0.814 284 S HN 0.686 nan 8.310 nan 0.000 0.477 285 A N 1.599 124.497 122.820 0.131 0.000 1.897 285 A HA -0.114 4.183 4.320 -0.038 0.000 0.215 285 A C 2.099 179.724 177.584 0.068 0.000 1.181 285 A CA 1.110 53.203 52.037 0.093 0.000 0.620 285 A CB -0.561 18.499 19.000 0.099 0.000 0.821 285 A HN 0.521 nan 8.150 nan 0.000 0.443 286 Q N -1.874 117.980 119.800 0.091 0.000 2.084 286 Q HA -0.205 4.112 4.340 -0.038 0.000 0.202 286 Q C 2.009 178.035 176.000 0.043 0.000 0.978 286 Q CA 1.822 57.665 55.803 0.068 0.000 0.844 286 Q CB -0.395 28.400 28.738 0.095 0.000 0.898 286 Q HN 0.824 nan 8.270 nan 0.000 0.426 287 Y N 0.995 121.265 120.300 -0.050 0.000 2.145 287 Y HA -0.263 4.265 4.550 -0.037 0.000 0.286 287 Y C 2.343 178.151 175.900 -0.153 0.000 1.145 287 Y CA 1.386 59.394 58.100 -0.153 0.000 1.148 287 Y CB -0.236 37.954 38.460 -0.450 0.000 0.981 287 Y HN 0.116 nan 8.280 nan 0.000 0.507 288 A N 0.274 123.046 122.820 -0.080 0.000 1.940 288 A HA -0.268 4.030 4.320 -0.038 0.000 0.219 288 A C 1.919 179.399 177.584 -0.173 0.000 1.176 288 A CA 2.136 54.106 52.037 -0.112 0.000 0.631 288 A CB -1.041 17.952 19.000 -0.012 0.000 0.814 288 A HN 0.723 nan 8.150 nan 0.000 0.446 289 N N -1.182 117.438 118.700 -0.133 0.000 2.381 289 N HA -0.156 4.561 4.740 -0.038 0.000 0.182 289 N C 1.957 177.363 175.510 -0.173 0.000 1.025 289 N CA 1.132 54.105 53.050 -0.129 0.000 0.888 289 N CB -0.049 38.392 38.487 -0.076 0.000 0.965 289 N HN 0.777 nan 8.380 nan 0.000 0.438 290 Q N 0.875 120.525 119.800 -0.250 0.000 2.226 290 Q HA 0.031 4.348 4.340 -0.038 0.000 0.199 290 Q C 0.400 176.191 176.000 -0.347 0.000 0.945 290 Q CA 0.100 55.741 55.803 -0.269 0.000 0.861 290 Q CB 0.369 28.948 28.738 -0.265 0.000 0.953 290 Q HN -0.013 nan 8.270 nan 0.000 0.490 291 R N 2.267 122.442 120.500 -0.543 0.000 2.316 291 R HA 0.105 4.422 4.340 -0.038 0.000 0.314 291 R C -1.159 174.986 176.300 -0.258 0.000 1.069 291 R CA 0.304 56.102 56.100 -0.504 0.000 0.959 291 R CB 0.471 30.296 30.300 -0.792 0.000 0.987 291 R HN 0.206 nan 8.270 nan 0.000 0.446 292 Q N 3.548 123.248 119.800 -0.167 0.000 2.256 292 Q HA 0.359 4.677 4.340 -0.038 0.000 0.257 292 Q C -0.607 175.373 176.000 -0.032 0.000 0.936 292 Q CA -0.923 54.825 55.803 -0.091 0.000 0.903 292 Q CB 2.344 31.035 28.738 -0.078 0.000 1.263 292 Q HN 0.503 nan 8.270 nan 0.000 0.440 293 Q N 1.152 120.989 119.800 0.063 0.000 2.389 293 Q HA 0.327 4.644 4.340 -0.038 0.000 0.277 293 Q C -0.679 175.454 176.000 0.221 0.000 1.082 293 Q CA -0.756 55.058 55.803 0.018 0.000 0.810 293 Q CB 1.783 30.551 28.738 0.049 0.000 1.374 293 Q HN 0.698 nan 8.270 nan 0.000 0.422 294 F N 0.611 120.649 119.950 0.147 0.000 3.091 294 F HA -0.317 4.187 4.527 -0.038 0.000 0.288 294 F C 0.536 176.412 175.800 0.125 0.000 0.907 294 F CA 0.934 59.019 58.000 0.141 0.000 1.028 294 F CB -1.776 37.331 39.000 0.179 0.000 1.022 294 F HN 0.730 nan 8.300 nan 0.000 0.665 295 K N -1.642 118.844 120.400 0.144 0.000 3.020 295 K HA -0.274 4.023 4.320 -0.038 0.000 0.266 295 K C 0.251 176.889 176.600 0.063 0.000 1.067 295 K CA 1.482 57.817 56.287 0.080 0.000 0.780 295 K CB -1.241 31.303 32.500 0.073 0.000 1.220 295 K HN 0.835 nan 8.250 nan 0.000 0.483 296 Q N -2.460 117.375 119.800 0.058 0.000 2.462 296 Q HA 0.533 4.851 4.340 -0.038 0.000 0.285 296 Q C -3.222 172.676 176.000 -0.171 0.000 1.035 296 Q CA -2.793 52.973 55.803 -0.062 0.000 0.799 296 Q CB 2.118 30.803 28.738 -0.087 0.000 1.452 296 Q HN -0.269 nan 8.270 nan 0.000 0.404 297 P HA 0.015 nan 4.420 nan 0.000 0.265 297 P C 0.687 177.720 177.300 -0.445 0.000 1.193 297 P CA 0.128 63.073 63.100 -0.257 0.000 0.765 297 P CB 0.307 31.886 31.700 -0.203 0.000 0.823 298 I N 0.656 121.014 120.570 -0.353 0.000 2.916 298 I HA -0.129 4.019 4.170 -0.038 0.000 0.267 298 I C 1.641 177.559 176.117 -0.331 0.000 1.263 298 I CA 1.133 62.192 61.300 -0.401 0.000 1.471 298 I CB -0.770 37.270 38.000 0.066 0.000 1.089 298 I HN 0.175 nan 8.210 nan 0.000 0.468 299 A N 2.174 124.845 122.820 -0.249 0.000 2.032 299 A HA -0.149 4.148 4.320 -0.038 0.000 0.221 299 A C 2.342 179.816 177.584 -0.182 0.000 1.165 299 A CA 1.258 53.203 52.037 -0.154 0.000 0.645 299 A CB -0.529 18.399 19.000 -0.120 0.000 0.807 299 A HN 0.459 nan 8.150 nan 0.000 0.453 300 R N -0.968 119.318 120.500 -0.356 0.000 2.236 300 R HA 0.055 4.372 4.340 -0.038 0.000 0.208 300 R C -0.356 175.861 176.300 -0.137 0.000 1.036 300 R CA 0.121 56.057 56.100 -0.273 0.000 1.001 300 R CB -0.508 29.594 30.300 -0.329 0.000 0.896 300 R HN 0.601 nan 8.270 nan 0.000 0.464 301 F N 1.802 121.766 119.950 0.023 0.000 2.445 301 F HA 0.166 4.669 4.527 -0.039 0.000 0.359 301 F C -1.125 174.690 175.800 0.024 0.000 1.101 301 F CA -2.576 55.437 58.000 0.020 0.000 1.177 301 F CB 0.758 39.775 39.000 0.028 0.000 1.110 301 F HN -0.220 nan 8.300 nan 0.000 0.522 302 P HA -0.216 nan 4.420 nan 0.000 0.216 302 P C 1.764 179.137 177.300 0.123 0.000 1.150 302 P CA 1.431 64.606 63.100 0.126 0.000 0.843 302 P CB 0.191 31.946 31.700 0.091 0.000 0.787 303 L N -1.510 119.791 121.223 0.130 0.000 2.083 303 L HA -0.149 4.168 4.340 -0.038 0.000 0.209 303 L C 2.255 179.202 176.870 0.129 0.000 1.083 303 L CA 1.130 56.035 54.840 0.109 0.000 0.752 303 L CB -0.719 41.388 42.059 0.080 0.000 0.899 303 L HN -0.019 nan 8.230 nan 0.000 0.433 304 I N -0.223 120.446 120.570 0.166 0.000 2.252 304 I HA -0.271 3.876 4.170 -0.038 0.000 0.245 304 I C 2.528 178.717 176.117 0.120 0.000 1.102 304 I CA 1.477 62.865 61.300 0.148 0.000 1.385 304 I CB -1.011 37.089 38.000 0.167 0.000 1.064 304 I HN 0.397 nan 8.210 nan 0.000 0.414 305 Q N 0.259 120.126 119.800 0.112 0.000 2.084 305 Q HA -0.249 4.068 4.340 -0.038 0.000 0.202 305 Q C 2.180 178.248 176.000 0.113 0.000 0.978 305 Q CA 1.673 57.534 55.803 0.096 0.000 0.844 305 Q CB -0.175 28.611 28.738 0.079 0.000 0.898 305 Q HN 0.507 nan 8.270 nan 0.000 0.426 306 E N 1.135 121.404 120.200 0.115 0.000 2.051 306 E HA -0.221 4.106 4.350 -0.038 0.000 0.192 306 E C 1.721 178.415 176.600 0.156 0.000 0.991 306 E CA 1.106 57.581 56.400 0.125 0.000 0.799 306 E CB 0.164 29.931 29.700 0.112 0.000 0.748 306 E HN 0.222 nan 8.360 nan 0.000 0.449 307 K N 0.287 120.778 120.400 0.152 0.000 2.032 307 K HA -0.151 4.146 4.320 -0.038 0.000 0.209 307 K C 2.333 179.046 176.600 0.188 0.000 1.048 307 K CA 1.351 57.739 56.287 0.170 0.000 0.927 307 K CB -0.214 32.354 32.500 0.114 0.000 0.712 307 K HN 0.192 nan 8.250 nan 0.000 0.441 308 L N 0.568 121.887 121.223 0.159 0.000 2.042 308 L HA -0.222 4.095 4.340 -0.038 0.000 0.210 308 L C 2.611 179.603 176.870 0.203 0.000 1.076 308 L CA 1.217 56.158 54.840 0.169 0.000 0.749 308 L CB -0.589 41.555 42.059 0.141 0.000 0.893 308 L HN 0.257 nan 8.230 nan 0.000 0.432 309 A N -0.508 122.430 122.820 0.196 0.000 1.930 309 A HA -0.099 4.199 4.320 -0.038 0.000 0.217 309 A C 1.302 179.031 177.584 0.242 0.000 1.175 309 A CA 0.869 53.039 52.037 0.223 0.000 0.627 309 A CB -0.479 18.629 19.000 0.180 0.000 0.815 309 A HN 0.381 nan 8.150 nan 0.000 0.443 313 A N 0.943 123.758 122.820 -0.008 0.000 1.898 313 A HA -0.012 4.285 4.320 -0.038 0.000 0.216 313 A C 1.915 179.524 177.584 0.043 0.000 1.181 313 A CA 1.926 53.964 52.037 0.000 0.000 0.620 313 A CB -0.510 18.662 19.000 0.286 0.000 0.819 313 A HN 0.483 nan 8.150 nan 0.000 0.442 314 K N -0.706 119.756 120.400 0.103 0.000 2.063 314 K HA -0.121 4.176 4.320 -0.038 0.000 0.208 314 K C 2.058 178.641 176.600 -0.028 0.000 1.048 314 K CA 1.851 58.170 56.287 0.053 0.000 0.928 314 K CB -0.478 32.038 32.500 0.027 0.000 0.713 314 K HN 0.452 nan 8.250 nan 0.000 0.442 315 T N 0.402 114.931 114.554 -0.041 0.000 2.788 315 T HA -0.180 4.147 4.350 -0.038 0.000 0.268 315 T C 1.528 176.154 174.700 -0.122 0.000 1.044 315 T CA 1.180 63.203 62.100 -0.129 0.000 1.139 315 T CB -0.359 68.345 68.868 -0.274 0.000 0.867 315 T HN 0.270 nan 8.240 nan 0.000 0.454 316 Y N 2.109 122.301 120.300 -0.179 0.000 2.145 316 Y HA -0.063 4.467 4.550 -0.033 0.000 0.286 316 Y C 2.511 178.319 175.900 -0.153 0.000 1.145 316 Y CA 1.020 59.056 58.100 -0.107 0.000 1.148 316 Y CB -0.722 37.547 38.460 -0.317 0.000 0.981 316 Y HN 0.176 nan 8.280 nan 0.000 0.507 317 A N 0.318 122.986 122.820 -0.253 0.000 1.933 317 A HA -0.076 4.221 4.320 -0.038 0.000 0.218 317 A C 2.410 179.820 177.584 -0.291 0.000 1.175 317 A CA 1.796 53.528 52.037 -0.508 0.000 0.628 317 A CB -1.451 16.812 19.000 -1.229 0.000 0.814 317 A HN 0.601 nan 8.150 nan 0.000 0.444 318 A N -0.299 122.536 122.820 0.025 0.000 1.873 318 A HA -0.178 4.119 4.320 -0.038 0.000 0.215 318 A C 2.061 179.634 177.584 -0.019 0.000 1.186 318 A CA 1.759 53.890 52.037 0.156 0.000 0.616 318 A CB -0.577 18.535 19.000 0.186 0.000 0.823 318 A HN 0.660 nan 8.150 nan 0.000 0.442 319 E N 0.107 120.267 120.200 -0.066 0.000 2.051 319 E HA -0.164 4.163 4.350 -0.038 0.000 0.192 319 E C 2.132 178.718 176.600 -0.024 0.000 0.991 319 E CA 1.502 57.910 56.400 0.013 0.000 0.799 319 E CB -0.102 29.606 29.700 0.013 0.000 0.748 319 E HN 0.571 nan 8.360 nan 0.000 0.449 320 S N 0.502 116.036 115.700 -0.276 0.000 2.356 320 S HA -0.189 4.258 4.470 -0.038 0.000 0.223 320 S C 2.219 176.652 174.600 -0.277 0.000 1.032 320 S CA 1.542 59.536 58.200 -0.343 0.000 1.005 320 S CB -0.362 62.490 63.200 -0.580 0.000 0.867 320 S HN 0.480 nan 8.310 nan 0.000 0.449 321 S N 1.293 116.780 115.700 -0.355 0.000 2.406 321 S HA 0.012 4.460 4.470 -0.038 0.000 0.228 321 S C 1.862 176.342 174.600 -0.200 0.000 1.020 321 S CA 0.786 58.704 58.200 -0.470 0.000 0.965 321 S CB -0.645 62.151 63.200 -0.672 0.000 0.798 321 S HN 0.277 nan 8.310 nan 0.000 0.488 322 V N 0.630 120.486 119.914 -0.097 0.000 2.307 322 V HA -0.115 3.982 4.120 -0.038 0.000 0.245 322 V C 2.214 178.231 176.094 -0.128 0.000 1.045 322 V CA 1.716 63.968 62.300 -0.079 0.000 1.024 322 V CB -1.019 30.738 31.823 -0.110 0.000 0.651 322 V HN 0.507 nan 8.190 nan 0.000 0.449 323 Y N 0.110 120.433 120.300 0.039 0.000 2.373 323 Y HA -0.127 4.419 4.550 -0.007 0.000 0.293 323 Y C 2.659 178.640 175.900 0.136 0.000 1.129 323 Y CA 1.576 59.756 58.100 0.133 0.000 1.226 323 Y CB -0.246 38.322 38.460 0.178 0.000 1.000 323 Y HN 0.107 nan 8.280 nan 0.000 0.549 324 R N -0.042 120.529 120.500 0.118 0.000 2.080 324 R HA -0.174 4.143 4.340 -0.038 0.000 0.236 324 R C 1.920 178.226 176.300 0.009 0.000 1.137 324 R CA 2.228 58.353 56.100 0.043 0.000 0.943 324 R CB -0.537 29.688 30.300 -0.126 0.000 0.846 324 R HN 0.166 nan 8.270 nan 0.000 0.431 325 T N 0.508 115.052 114.554 -0.016 0.000 2.746 325 T HA -0.101 4.226 4.350 -0.038 0.000 0.267 325 T C 1.861 176.421 174.700 -0.233 0.000 1.039 325 T CA 1.497 63.526 62.100 -0.118 0.000 1.142 325 T CB -0.181 68.644 68.868 -0.072 0.000 0.866 325 T HN 0.067 nan 8.240 nan 0.000 0.444 326 V N 1.561 121.356 119.914 -0.199 0.000 2.287 326 V HA -0.149 3.948 4.120 -0.038 0.000 0.248 326 V C 2.898 178.880 176.094 -0.187 0.000 1.053 326 V CA 2.009 64.178 62.300 -0.218 0.000 1.027 326 V CB -1.468 30.297 31.823 -0.097 0.000 0.646 326 V HN 0.603 nan 8.190 nan 0.000 0.447 327 G N -0.234 108.492 108.800 -0.124 0.000 2.442 327 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.219 327 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.219 327 G C 1.597 176.404 174.900 -0.155 0.000 1.141 327 G CA 1.090 46.069 45.100 -0.201 0.000 0.763 327 G HN 0.478 nan 8.290 nan 0.000 0.554 328 L N -0.781 120.313 121.223 -0.214 0.000 2.046 328 L HA 0.033 4.350 4.340 -0.038 0.000 0.208 328 L C 2.541 179.293 176.870 -0.197 0.000 1.077 328 L CA 0.923 55.523 54.840 -0.401 0.000 0.747 328 L CB -0.439 40.986 42.059 -1.056 0.000 0.896 328 L HN 0.297 nan 8.230 nan 0.000 0.432 329 F N 0.662 120.414 119.950 -0.330 0.000 2.069 329 F HA -0.280 4.219 4.527 -0.047 0.000 0.298 329 F C 2.720 178.464 175.800 -0.092 0.000 1.113 329 F CA 1.073 58.999 58.000 -0.124 0.000 1.214 329 F CB 0.150 39.009 39.000 -0.235 0.000 0.978 329 F HN 0.089 nan 8.300 nan 0.000 0.474 330 E N 0.434 120.554 120.200 -0.134 0.000 2.118 330 E HA -0.205 4.122 4.350 -0.038 0.000 0.195 330 E C 2.261 178.802 176.600 -0.098 0.000 0.992 330 E CA 1.521 57.785 56.400 -0.227 0.000 0.804 330 E CB -0.351 29.158 29.700 -0.319 0.000 0.741 330 E HN 0.476 nan 8.360 nan 0.000 0.458 331 S N -0.270 115.407 115.700 -0.038 0.000 2.496 331 S HA 0.022 4.470 4.470 -0.038 0.000 0.224 331 S C 1.357 176.002 174.600 0.075 0.000 0.996 331 S CA -0.143 58.067 58.200 0.017 0.000 0.927 331 S CB 0.294 63.512 63.200 0.031 0.000 0.774 331 S HN -0.079 nan 8.310 nan 0.000 0.524 335 T N 3.007 117.578 114.554 0.028 0.000 2.915 335 T HA 0.180 4.507 4.350 -0.038 0.000 0.269 335 T C 0.588 175.300 174.700 0.021 0.000 1.071 335 T CA 0.771 62.888 62.100 0.029 0.000 1.132 335 T CB -0.238 68.654 68.868 0.040 0.000 0.878 335 T HN 0.285 nan 8.240 nan 0.000 0.479 336 L N 2.874 124.109 121.223 0.019 0.000 2.319 336 L HA 0.285 4.602 4.340 -0.038 0.000 0.280 336 L C 1.035 177.908 176.870 0.005 0.000 1.099 336 L CA -0.740 54.108 54.840 0.014 0.000 0.828 336 L CB 0.515 42.584 42.059 0.017 0.000 1.150 336 L HN 0.212 nan 8.230 nan 0.000 0.442 337 S N 1.770 117.473 115.700 0.005 0.000 2.596 337 S HA 0.022 4.469 4.470 -0.038 0.000 0.260 337 S C 0.865 175.463 174.600 -0.004 0.000 1.336 337 S CA -0.333 57.867 58.200 0.000 0.000 0.993 337 S CB 0.892 64.093 63.200 0.002 0.000 0.923 337 S HN 0.695 nan 8.310 nan 0.000 0.567 338 E N 0.478 120.672 120.200 -0.009 0.000 2.204 338 E HA -0.091 4.236 4.350 -0.038 0.000 0.194 338 E C 1.934 178.528 176.600 -0.011 0.000 0.989 338 E CA 1.213 57.604 56.400 -0.015 0.000 0.824 338 E CB -0.106 29.580 29.700 -0.023 0.000 0.756 338 E HN 0.793 nan 8.360 nan 0.000 0.477 339 E N 0.689 120.886 120.200 -0.005 0.000 2.106 339 E HA -0.183 4.144 4.350 -0.038 0.000 0.192 339 E C 1.783 178.390 176.600 0.011 0.000 0.984 339 E CA 1.036 57.437 56.400 0.003 0.000 0.806 339 E CB 0.115 29.818 29.700 0.004 0.000 0.750 339 E HN 0.327 nan 8.360 nan 0.000 0.458 340 E N 0.145 120.350 120.200 0.008 0.000 2.047 340 E HA -0.151 4.177 4.350 -0.038 0.000 0.191 340 E C 2.241 178.846 176.600 0.009 0.000 0.987 340 E CA 1.193 57.599 56.400 0.010 0.000 0.799 340 E CB -0.054 29.653 29.700 0.011 0.000 0.752 340 E HN 0.078 nan 8.360 nan 0.000 0.449 341 V N 2.020 121.937 119.914 0.006 0.000 2.287 341 V HA -0.283 3.814 4.120 -0.038 0.000 0.248 341 V C 2.445 178.552 176.094 0.022 0.000 1.053 341 V CA 1.880 64.183 62.300 0.004 0.000 1.027 341 V CB -0.513 31.304 31.823 -0.009 0.000 0.646 341 V HN 0.212 nan 8.190 nan 0.000 0.447 342 K N -0.142 120.279 120.400 0.035 0.000 2.063 342 K HA -0.284 4.014 4.320 -0.038 0.000 0.208 342 K C 2.104 178.776 176.600 0.120 0.000 1.048 342 K CA 2.016 58.361 56.287 0.096 0.000 0.928 342 K CB -0.373 32.160 32.500 0.054 0.000 0.713 342 K HN 0.555 nan 8.250 nan 0.000 0.442 343 D N -1.201 119.232 120.400 0.054 0.000 2.117 343 D HA -0.138 4.479 4.640 -0.038 0.000 0.198 343 D C 1.346 177.625 176.300 -0.036 0.000 0.982 343 D CA 2.028 56.042 54.000 0.023 0.000 0.828 343 D CB 0.135 40.944 40.800 0.014 0.000 0.967 343 D HN 0.502 nan 8.370 nan 0.000 0.464 344 G N 1.153 109.922 108.800 -0.052 0.000 2.284 344 G HA2 -0.348 3.589 3.960 -0.038 0.000 0.230 344 G HA3 -0.348 3.589 3.960 -0.038 0.000 0.230 344 G C 1.273 176.052 174.900 -0.202 0.000 1.021 344 G CA 0.746 45.766 45.100 -0.133 0.000 0.619 344 G HN 0.489 nan 8.290 nan 0.000 0.510 345 K N 0.898 121.208 120.400 -0.149 0.000 2.063 345 K HA 0.109 4.406 4.320 -0.038 0.000 0.208 345 K C 2.861 179.438 176.600 -0.038 0.000 1.048 345 K CA 2.056 58.284 56.287 -0.098 0.000 0.928 345 K CB -0.346 32.153 32.500 -0.002 0.000 0.713 345 K HN 0.684 nan 8.250 nan 0.000 0.442 346 A N 0.384 123.195 122.820 -0.014 0.000 1.968 346 A HA -0.064 4.234 4.320 -0.038 0.000 0.217 346 A C 2.151 179.763 177.584 0.048 0.000 1.169 346 A CA 1.215 53.263 52.037 0.019 0.000 0.638 346 A CB -0.345 18.669 19.000 0.023 0.000 0.812 346 A HN 0.154 nan 8.150 nan 0.000 0.446 347 V N 0.072 120.010 119.914 0.040 0.000 2.295 347 V HA -0.263 3.834 4.120 -0.038 0.000 0.246 347 V C 3.048 179.233 176.094 0.151 0.000 1.049 347 V CA 1.937 64.317 62.300 0.134 0.000 1.024 347 V CB -1.477 30.392 31.823 0.076 0.000 0.648 347 V HN 0.583 nan 8.190 nan 0.000 0.447 348 A N 0.301 123.116 122.820 -0.008 0.000 1.883 348 A HA -0.184 4.114 4.320 -0.038 0.000 0.217 348 A C 2.414 179.983 177.584 -0.026 0.000 1.186 348 A CA 2.447 54.458 52.037 -0.043 0.000 0.624 348 A CB -0.923 18.016 19.000 -0.102 0.000 0.822 348 A HN 0.624 nan 8.150 nan 0.000 0.444 349 A N -0.891 121.937 122.820 0.013 0.000 1.969 349 A HA -0.013 4.285 4.320 -0.038 0.000 0.218 349 A C 2.351 179.912 177.584 -0.039 0.000 1.169 349 A CA 1.841 53.880 52.037 0.003 0.000 0.635 349 A CB -0.711 18.303 19.000 0.024 0.000 0.810 349 A HN 0.446 nan 8.150 nan 0.000 0.445 350 S N -0.882 114.837 115.700 0.032 0.000 2.423 350 S HA -0.089 4.358 4.470 -0.038 0.000 0.231 350 S C 1.697 176.253 174.600 -0.074 0.000 1.014 350 S CA 1.404 59.675 58.200 0.118 0.000 0.965 350 S CB -0.201 63.236 63.200 0.395 0.000 0.785 350 S HN 0.576 nan 8.310 nan 0.000 0.495 351 I N 1.125 121.398 120.570 -0.495 0.000 2.927 351 I HA 0.280 4.427 4.170 -0.038 0.000 0.268 351 I C 2.115 178.005 176.117 -0.379 0.000 1.153 351 I CA 0.462 61.272 61.300 -0.816 0.000 1.459 351 I CB -0.651 36.442 38.000 -1.512 0.000 1.149 351 I HN 0.132 nan 8.210 nan 0.000 0.443 352 A N 0.280 122.934 122.820 -0.277 0.000 1.986 352 A HA -0.281 4.016 4.320 -0.038 0.000 0.220 352 A C 2.179 179.666 177.584 -0.161 0.000 1.171 352 A CA 2.024 53.959 52.037 -0.170 0.000 0.640 352 A CB -0.814 18.185 19.000 -0.003 0.000 0.811 352 A HN 0.555 nan 8.150 nan 0.000 0.451 353 E N -0.480 119.542 120.200 -0.297 0.000 2.130 353 E HA -0.204 4.123 4.350 -0.038 0.000 0.196 353 E C 0.558 176.771 176.600 -0.644 0.000 0.998 353 E CA 1.520 57.605 56.400 -0.524 0.000 0.806 353 E CB -0.466 28.756 29.700 -0.798 0.000 0.738 353 E HN 0.763 nan 8.360 nan 0.000 0.459 354 Y N -0.926 119.299 120.300 -0.126 0.000 2.756 354 Y HA 0.503 5.027 4.550 -0.042 0.000 0.300 354 Y C 1.519 177.333 175.900 -0.142 0.000 1.113 354 Y CA -0.123 57.900 58.100 -0.129 0.000 1.291 354 Y CB 0.078 38.455 38.460 -0.138 0.000 1.175 354 Y HN 0.122 nan 8.280 nan 0.000 0.534 355 A N 0.400 123.187 122.820 -0.056 0.000 1.940 355 A HA -0.195 4.103 4.320 -0.038 0.000 0.219 355 A C 2.081 179.638 177.584 -0.045 0.000 1.176 355 A CA 1.739 53.746 52.037 -0.050 0.000 0.631 355 A CB -0.526 18.488 19.000 0.025 0.000 0.814 355 A HN 0.632 nan 8.150 nan 0.000 0.446 356 I N -0.693 119.824 120.570 -0.088 0.000 2.113 356 I HA -0.263 3.884 4.170 -0.038 0.000 0.238 356 I C 2.487 178.549 176.117 -0.091 0.000 1.070 356 I CA 1.794 63.020 61.300 -0.123 0.000 1.332 356 I CB -0.477 37.346 38.000 -0.295 0.000 1.044 356 I HN 0.291 nan 8.210 nan 0.000 0.402 357 E N 0.274 120.399 120.200 -0.125 0.000 2.130 357 E HA -0.231 4.097 4.350 -0.038 0.000 0.196 357 E C 2.229 178.780 176.600 -0.082 0.000 0.998 357 E CA 1.596 57.828 56.400 -0.280 0.000 0.806 357 E CB -0.499 29.044 29.700 -0.261 0.000 0.738 357 E HN 0.504 nan 8.360 nan 0.000 0.459 358 C N -0.299 118.991 119.300 -0.016 0.000 2.429 358 C HA -0.118 4.320 4.460 -0.038 0.000 0.277 358 C C 2.930 177.951 174.990 0.051 0.000 1.262 358 C CA 1.106 60.154 59.018 0.049 0.000 1.733 358 C CB -0.937 26.831 27.740 0.046 0.000 2.010 358 C HN 0.476 nan 8.230 nan 0.000 0.483 359 S N 0.352 116.066 115.700 0.024 0.000 2.368 359 S HA -0.082 4.365 4.470 -0.038 0.000 0.225 359 S C 1.753 176.395 174.600 0.070 0.000 1.030 359 S CA 1.352 59.577 58.200 0.041 0.000 0.999 359 S CB -0.297 62.922 63.200 0.031 0.000 0.844 359 S HN 0.594 nan 8.310 nan 0.000 0.459 360 L N 1.483 122.740 121.223 0.058 0.000 2.012 360 L HA -0.138 4.179 4.340 -0.038 0.000 0.210 360 L C 2.473 179.447 176.870 0.172 0.000 1.073 360 L CA 1.319 56.222 54.840 0.106 0.000 0.748 360 L CB -0.883 41.201 42.059 0.041 0.000 0.891 360 L HN 0.295 nan 8.230 nan 0.000 0.431 361 N N 0.050 118.840 118.700 0.151 0.000 2.120 361 N HA -0.186 4.531 4.740 -0.038 0.000 0.188 361 N C 1.836 177.449 175.510 0.172 0.000 1.024 361 N CA 1.035 54.192 53.050 0.179 0.000 0.852 361 N CB -0.252 38.324 38.487 0.147 0.000 1.003 361 N HN 0.225 nan 8.380 nan 0.000 0.424 362 K N 1.233 121.710 120.400 0.128 0.000 2.026 362 K HA -0.044 4.254 4.320 -0.038 0.000 0.208 362 K C 1.805 178.472 176.600 0.112 0.000 1.048 362 K CA 0.901 57.249 56.287 0.102 0.000 0.929 362 K CB -0.303 32.240 32.500 0.072 0.000 0.713 362 K HN -0.025 nan 8.250 nan 0.000 0.439 363 V N 0.966 120.959 119.914 0.131 0.000 2.358 363 V HA -0.200 3.898 4.120 -0.038 0.000 0.246 363 V C 2.248 178.437 176.094 0.158 0.000 1.047 363 V CA 1.741 64.117 62.300 0.126 0.000 1.035 363 V CB -0.594 31.307 31.823 0.130 0.000 0.658 363 V HN 0.236 nan 8.190 nan 0.000 0.452 364 F N 1.787 121.779 119.950 0.070 0.000 2.146 364 F HA 0.016 4.511 4.527 -0.054 0.000 0.298 364 F C 2.221 178.053 175.800 0.053 0.000 1.096 364 F CA 1.636 59.681 58.000 0.075 0.000 1.275 364 F CB -0.738 38.316 39.000 0.089 0.000 1.008 364 F HN 0.140 nan 8.300 nan 0.000 0.480 365 G N -0.561 108.354 108.800 0.192 0.000 2.421 365 G HA2 -0.304 3.633 3.960 -0.038 0.000 0.216 365 G HA3 -0.304 3.633 3.960 -0.038 0.000 0.216 365 G C 1.756 176.655 174.900 -0.003 0.000 1.171 365 G CA 1.169 46.315 45.100 0.075 0.000 0.775 365 G HN 0.495 nan 8.290 nan 0.000 0.543 366 S N 0.588 116.299 115.700 0.018 0.000 2.383 366 S HA -0.056 4.391 4.470 -0.038 0.000 0.227 366 S C 1.970 176.549 174.600 -0.035 0.000 1.026 366 S CA 1.604 59.802 58.200 -0.003 0.000 0.981 366 S CB -0.295 62.913 63.200 0.013 0.000 0.818 366 S HN 0.580 nan 8.310 nan 0.000 0.472 367 E N 0.749 120.913 120.200 -0.060 0.000 2.107 367 E HA -0.005 4.322 4.350 -0.038 0.000 0.191 367 E C 2.133 178.674 176.600 -0.099 0.000 0.982 367 E CA 0.961 57.316 56.400 -0.075 0.000 0.809 367 E CB -0.269 29.382 29.700 -0.082 0.000 0.756 367 E HN 0.382 nan 8.360 nan 0.000 0.459 368 V N 1.619 121.404 119.914 -0.215 0.000 2.343 368 V HA -0.229 3.868 4.120 -0.038 0.000 0.247 368 V C 2.281 178.376 176.094 0.001 0.000 1.051 368 V CA 1.301 63.504 62.300 -0.161 0.000 1.036 368 V CB -0.296 31.352 31.823 -0.291 0.000 0.654 368 V HN 0.220 nan 8.190 nan 0.000 0.451 369 L N 0.425 121.636 121.223 -0.019 0.000 2.056 369 L HA -0.160 4.157 4.340 -0.038 0.000 0.207 369 L C 2.246 179.123 176.870 0.012 0.000 1.078 369 L CA 2.255 57.098 54.840 0.005 0.000 0.749 369 L CB -1.014 41.041 42.059 -0.007 0.000 0.901 369 L HN 0.435 nan 8.230 nan 0.000 0.433 370 D N -1.521 118.877 120.400 -0.003 0.000 2.116 370 D HA -0.334 4.283 4.640 -0.038 0.000 0.193 370 D C 2.102 178.431 176.300 0.049 0.000 0.998 370 D CA 1.907 55.897 54.000 -0.017 0.000 0.836 370 D CB -0.193 40.595 40.800 -0.019 0.000 0.951 370 D HN 0.541 nan 8.370 nan 0.000 0.449 371 Y N 1.413 121.704 120.300 -0.015 0.000 2.163 371 Y HA -0.207 4.317 4.550 -0.043 0.000 0.288 371 Y C 2.683 178.611 175.900 0.047 0.000 1.136 371 Y CA 2.929 61.041 58.100 0.021 0.000 1.147 371 Y CB -0.765 37.698 38.460 0.004 0.000 0.987 371 Y HN 0.078 nan 8.280 nan 0.000 0.509 372 T N -1.864 112.735 114.554 0.074 0.000 2.821 372 T HA -0.171 4.156 4.350 -0.038 0.000 0.267 372 T C 1.844 176.536 174.700 -0.014 0.000 1.046 372 T CA 1.750 63.859 62.100 0.015 0.000 1.139 372 T CB -1.398 67.528 68.868 0.097 0.000 0.871 372 T HN 0.318 nan 8.240 nan 0.000 0.454 373 V N 0.119 120.046 119.914 0.023 0.000 2.719 373 V HA 0.036 4.133 4.120 -0.038 0.000 0.252 373 V C 2.249 178.434 176.094 0.152 0.000 1.065 373 V CA 1.874 64.224 62.300 0.083 0.000 1.086 373 V CB -1.134 30.741 31.823 0.088 0.000 0.700 373 V HN 0.428 nan 8.190 nan 0.000 0.467 374 D N 0.409 120.872 120.400 0.107 0.000 2.144 374 D HA -0.158 4.459 4.640 -0.038 0.000 0.200 374 D C 2.169 178.440 176.300 -0.049 0.000 0.978 374 D CA 1.252 55.330 54.000 0.130 0.000 0.833 374 D CB -0.016 40.842 40.800 0.097 0.000 0.961 374 D HN 0.428 nan 8.370 nan 0.000 0.470 375 E N -0.371 119.710 120.200 -0.198 0.000 2.216 375 E HA 0.018 4.345 4.350 -0.038 0.000 0.192 375 E C 2.114 178.698 176.600 -0.027 0.000 0.988 375 E CA 0.750 57.044 56.400 -0.175 0.000 0.834 375 E CB -0.322 29.183 29.700 -0.326 0.000 0.772 375 E HN 0.417 nan 8.360 nan 0.000 0.479 376 G N 0.967 109.777 108.800 0.016 0.000 2.402 376 G HA2 -0.186 3.752 3.960 -0.038 0.000 0.216 376 G HA3 -0.186 3.752 3.960 -0.038 0.000 0.216 376 G C 1.821 176.811 174.900 0.151 0.000 1.162 376 G CA 0.693 45.864 45.100 0.118 0.000 0.777 376 G HN 0.165 nan 8.290 nan 0.000 0.539 377 V N 0.535 120.471 119.914 0.037 0.000 2.295 377 V HA -0.237 3.860 4.120 -0.038 0.000 0.246 377 V C 2.809 178.908 176.094 0.008 0.000 1.049 377 V CA 2.328 64.609 62.300 -0.032 0.000 1.024 377 V CB -0.461 31.264 31.823 -0.164 0.000 0.648 377 V HN 0.401 nan 8.190 nan 0.000 0.447 378 Q N -0.010 119.788 119.800 -0.003 0.000 2.096 378 Q HA -0.165 4.152 4.340 -0.038 0.000 0.204 378 Q C 1.945 177.979 176.000 0.056 0.000 0.982 378 Q CA 1.950 57.756 55.803 0.005 0.000 0.850 378 Q CB -0.475 28.259 28.738 -0.007 0.000 0.901 378 Q HN 0.661 nan 8.270 nan 0.000 0.422 379 I N -0.426 120.194 120.570 0.083 0.000 2.264 379 I HA -0.293 3.854 4.170 -0.038 0.000 0.248 379 I C 1.494 177.659 176.117 0.079 0.000 1.111 379 I CA 1.344 62.705 61.300 0.102 0.000 1.382 379 I CB -0.178 37.883 38.000 0.101 0.000 1.060 379 I HN 0.327 nan 8.210 nan 0.000 0.418 380 H N 0.373 119.397 119.070 -0.077 0.000 2.529 380 H HA 0.142 4.675 4.556 -0.037 0.000 0.277 380 H C 1.443 176.738 175.328 -0.056 0.000 0.999 380 H CA 0.617 56.466 56.048 -0.332 0.000 1.256 380 H CB -0.291 29.162 29.762 -0.516 0.000 1.402 380 H HN 0.415 nan 8.280 nan 0.000 0.566 381 G N -0.155 108.701 108.800 0.094 0.000 2.547 381 G HA2 -0.365 3.573 3.960 -0.038 0.000 0.271 381 G HA3 -0.365 3.573 3.960 -0.038 0.000 0.271 381 G C 1.621 176.501 174.900 -0.033 0.000 1.209 381 G CA 0.149 45.283 45.100 0.056 0.000 0.959 381 G HN 0.545 nan 8.290 nan 0.000 0.563 382 G N -1.259 107.465 108.800 -0.127 0.000 2.462 382 G HA2 -0.011 3.926 3.960 -0.038 0.000 0.220 382 G HA3 -0.011 3.926 3.960 -0.038 0.000 0.220 382 G C 1.497 176.210 174.900 -0.312 0.000 1.121 382 G CA 1.910 46.861 45.100 -0.250 0.000 0.758 382 G HN 0.704 nan 8.290 nan 0.000 0.559 383 Y N 0.848 121.016 120.300 -0.220 0.000 2.333 383 Y HA 0.020 4.547 4.550 -0.039 0.000 0.290 383 Y C 2.904 178.522 175.900 -0.472 0.000 1.144 383 Y CA 0.529 58.309 58.100 -0.533 0.000 1.228 383 Y CB -0.510 37.358 38.460 -0.986 0.000 0.985 383 Y HN 0.194 nan 8.280 nan 0.000 0.542 384 G N -1.019 107.691 108.800 -0.150 0.000 2.559 384 G HA2 -0.156 3.781 3.960 -0.038 0.000 0.216 384 G HA3 -0.156 3.781 3.960 -0.038 0.000 0.216 384 G C 0.282 175.156 174.900 -0.044 0.000 1.126 384 G CA 0.103 45.113 45.100 -0.151 0.000 0.778 384 G HN 0.305 nan 8.290 nan 0.000 0.543 388 E N -0.879 119.342 120.200 0.035 0.000 2.333 388 E HA -0.069 4.258 4.350 -0.038 0.000 0.198 388 E C -0.566 175.902 176.600 -0.220 0.000 1.007 388 E CA 0.664 57.019 56.400 -0.076 0.000 0.845 388 E CB -0.016 29.648 29.700 -0.061 0.000 0.766 388 E HN 0.660 nan 8.360 nan 0.000 0.507 389 Y N 0.212 120.488 120.300 -0.040 0.000 2.342 389 Y HA 0.092 4.618 4.550 -0.039 0.000 0.334 389 Y C 1.236 177.076 175.900 -0.100 0.000 1.067 389 Y CA -0.507 57.551 58.100 -0.069 0.000 1.128 389 Y CB 1.356 39.753 38.460 -0.105 0.000 1.200 389 Y HN -0.086 nan 8.280 nan 0.000 0.464 390 E N 2.041 122.243 120.200 0.004 0.000 2.118 390 E HA -0.244 4.083 4.350 -0.038 0.000 0.195 390 E C 1.743 178.329 176.600 -0.024 0.000 0.992 390 E CA 1.555 57.947 56.400 -0.013 0.000 0.804 390 E CB 0.045 29.744 29.700 -0.002 0.000 0.741 390 E HN 0.804 nan 8.360 nan 0.000 0.458 391 I N 1.411 121.924 120.570 -0.096 0.000 2.493 391 I HA -0.208 3.939 4.170 -0.038 0.000 0.254 391 I C 2.220 178.310 176.117 -0.044 0.000 1.160 391 I CA 1.177 62.403 61.300 -0.123 0.000 1.445 391 I CB -0.159 37.621 38.000 -0.367 0.000 1.086 391 I HN 0.165 nan 8.210 nan 0.000 0.433 392 E N 1.196 121.370 120.200 -0.043 0.000 2.072 392 E HA -0.198 4.129 4.350 -0.038 0.000 0.191 392 E C 1.534 178.156 176.600 0.037 0.000 0.985 392 E CA 0.535 56.928 56.400 -0.012 0.000 0.801 392 E CB -0.071 29.610 29.700 -0.032 0.000 0.750 392 E HN 0.420 nan 8.360 nan 0.000 0.452 396 R N 0.848 121.385 120.500 0.061 0.000 2.092 396 R HA -0.087 4.230 4.340 -0.038 0.000 0.231 396 R C 0.900 177.147 176.300 -0.089 0.000 1.119 396 R CA 1.776 57.861 56.100 -0.025 0.000 0.970 396 R CB -0.170 30.148 30.300 0.030 0.000 0.864 396 R HN 0.359 nan 8.270 nan 0.000 0.440 397 D N -0.138 120.232 120.400 -0.051 0.000 2.178 397 D HA -0.119 4.498 4.640 -0.038 0.000 0.202 397 D C 1.804 178.045 176.300 -0.098 0.000 0.974 397 D CA 1.131 55.105 54.000 -0.044 0.000 0.841 397 D CB -0.233 40.575 40.800 0.013 0.000 0.953 397 D HN 0.046 nan 8.370 nan 0.000 0.478 398 S N 0.232 115.854 115.700 -0.130 0.000 2.402 398 S HA -0.186 4.261 4.470 -0.038 0.000 0.229 398 S C 1.947 176.429 174.600 -0.196 0.000 1.021 398 S CA 0.954 59.069 58.200 -0.142 0.000 0.974 398 S CB 0.047 63.148 63.200 -0.166 0.000 0.800 398 S HN -0.033 nan 8.310 nan 0.000 0.484 399 R N 0.938 121.287 120.500 -0.251 0.000 2.120 399 R HA 0.076 4.393 4.340 -0.038 0.000 0.234 399 R C 1.856 177.994 176.300 -0.269 0.000 1.123 399 R CA 1.373 57.320 56.100 -0.255 0.000 0.975 399 R CB -1.024 29.121 30.300 -0.258 0.000 0.866 399 R HN 0.532 nan 8.270 nan 0.000 0.446 400 I N 0.767 121.125 120.570 -0.354 0.000 2.761 400 I HA -0.099 4.048 4.170 -0.038 0.000 0.261 400 I C 0.713 176.457 176.117 -0.622 0.000 1.198 400 I CA 1.026 61.972 61.300 -0.590 0.000 1.482 400 I CB -0.311 37.183 38.000 -0.844 0.000 1.100 400 I HN 0.153 nan 8.210 nan 0.000 0.445 401 N N 0.987 119.486 118.700 -0.335 0.000 2.381 401 N HA -0.117 4.601 4.740 -0.038 0.000 0.182 401 N C 1.561 177.034 175.510 -0.062 0.000 1.025 401 N CA 0.810 53.789 53.050 -0.119 0.000 0.888 401 N CB -0.309 38.172 38.487 -0.010 0.000 0.965 401 N HN 0.445 nan 8.380 nan 0.000 0.438 402 R N -0.159 120.275 120.500 -0.110 0.000 2.313 402 R HA 0.239 4.556 4.340 -0.038 0.000 0.199 402 R C 1.266 177.537 176.300 -0.048 0.000 0.958 402 R CA 0.314 56.381 56.100 -0.055 0.000 1.047 402 R CB 0.236 30.501 30.300 -0.059 0.000 0.955 402 R HN 0.242 nan 8.270 nan 0.000 0.481 403 I N -1.255 119.257 120.570 -0.096 0.000 3.971 403 I HA 0.068 4.215 4.170 -0.038 0.000 0.303 403 I C 0.513 176.666 176.117 0.061 0.000 1.233 403 I CA -0.209 61.051 61.300 -0.068 0.000 1.346 403 I CB 0.354 38.250 38.000 -0.174 0.000 1.273 403 I HN -0.041 nan 8.210 nan 0.000 0.448 404 F N 2.969 122.892 119.950 -0.045 0.000 2.626 404 F HA -0.095 4.386 4.527 -0.076 0.000 0.354 404 F C 0.967 176.758 175.800 -0.015 0.000 1.168 404 F CA 0.086 58.068 58.000 -0.030 0.000 1.368 404 F CB 0.385 39.361 39.000 -0.039 0.000 1.092 404 F HN 0.191 nan 8.300 nan 0.000 0.612 405 E N 1.092 121.395 120.200 0.172 0.000 2.476 405 E HA -0.196 4.132 4.350 -0.038 0.000 0.251 405 E C 0.062 176.703 176.600 0.068 0.000 1.130 405 E CA 1.060 57.493 56.400 0.055 0.000 0.736 405 E CB -1.946 27.757 29.700 0.004 0.000 1.298 405 E HN 1.056 nan 8.360 nan 0.000 0.400 406 G N 0.027 108.881 108.800 0.090 0.000 3.172 406 G HA2 -0.107 3.831 3.960 -0.038 0.000 0.686 406 G HA3 -0.107 3.831 3.960 -0.038 0.000 0.686 406 G C 0.273 175.216 174.900 0.072 0.000 1.009 406 G CA 0.136 45.279 45.100 0.073 0.000 0.787 406 G HN 0.747 nan 8.290 nan 0.000 0.559 407 T N 0.728 115.319 114.554 0.061 0.000 2.855 407 T HA 0.223 4.550 4.350 -0.038 0.000 0.314 407 T C 1.560 176.284 174.700 0.039 0.000 1.077 407 T CA 0.412 62.537 62.100 0.043 0.000 1.095 407 T CB 0.841 69.728 68.868 0.032 0.000 0.987 407 T HN 0.504 nan 8.240 nan 0.000 0.546 408 N N 1.174 119.893 118.700 0.031 0.000 2.272 408 N HA -0.087 4.630 4.740 -0.038 0.000 0.185 408 N C 1.656 177.187 175.510 0.034 0.000 1.014 408 N CA 1.060 54.132 53.050 0.037 0.000 0.870 408 N CB -0.417 38.090 38.487 0.033 0.000 0.975 408 N HN 0.709 nan 8.380 nan 0.000 0.433 409 E N 0.526 120.742 120.200 0.026 0.000 2.051 409 E HA -0.032 4.295 4.350 -0.038 0.000 0.192 409 E C 1.901 178.515 176.600 0.023 0.000 0.991 409 E CA 0.529 56.942 56.400 0.022 0.000 0.799 409 E CB -0.180 29.530 29.700 0.016 0.000 0.748 409 E HN 0.244 nan 8.360 nan 0.000 0.449 410 I N 1.069 121.655 120.570 0.027 0.000 2.202 410 I HA -0.220 3.927 4.170 -0.038 0.000 0.242 410 I C 1.583 177.720 176.117 0.033 0.000 1.091 410 I CA 1.277 62.593 61.300 0.027 0.000 1.368 410 I CB -1.083 36.935 38.000 0.031 0.000 1.058 410 I HN 0.141 nan 8.210 nan 0.000 0.410 411 N N 0.607 119.332 118.700 0.041 0.000 2.149 411 N HA -0.184 4.533 4.740 -0.038 0.000 0.188 411 N C 1.939 177.479 175.510 0.049 0.000 1.019 411 N CA 1.237 54.315 53.050 0.047 0.000 0.857 411 N CB -0.076 38.444 38.487 0.054 0.000 0.997 411 N HN 0.284 nan 8.380 nan 0.000 0.426 412 R N 0.130 120.657 120.500 0.045 0.000 2.073 412 R HA 0.055 4.372 4.340 -0.038 0.000 0.229 412 R C 1.958 178.279 176.300 0.035 0.000 1.120 412 R CA 0.791 56.917 56.100 0.043 0.000 0.967 412 R CB -0.292 30.025 30.300 0.029 0.000 0.862 412 R HN 0.221 nan 8.270 nan 0.000 0.436 413 L N 1.186 122.423 121.223 0.024 0.000 2.191 413 L HA -0.125 4.192 4.340 -0.038 0.000 0.212 413 L C 2.367 179.249 176.870 0.021 0.000 1.103 413 L CA 1.004 55.853 54.840 0.015 0.000 0.769 413 L CB -0.419 41.643 42.059 0.005 0.000 0.908 413 L HN 0.329 nan 8.230 nan 0.000 0.438 414 I N -4.676 115.911 120.570 0.028 0.000 2.876 414 I HA -0.062 4.085 4.170 -0.038 0.000 0.264 414 I C 2.248 178.385 176.117 0.034 0.000 1.204 414 I CA 0.336 61.651 61.300 0.026 0.000 1.485 414 I CB -0.274 37.745 38.000 0.031 0.000 1.103 414 I HN -0.120 nan 8.210 nan 0.000 0.446 415 V N 2.748 122.695 119.914 0.056 0.000 2.255 415 V HA -0.142 3.955 4.120 -0.038 0.000 0.247 415 V C 0.119 176.319 176.094 0.177 0.000 1.051 415 V CA 2.560 64.915 62.300 0.091 0.000 1.018 415 V CB -1.930 29.978 31.823 0.141 0.000 0.641 415 V HN 0.375 nan 8.190 nan 0.000 0.445 416 P HA -0.096 nan 4.420 nan 0.000 0.216 416 P C 1.675 179.066 177.300 0.152 0.000 1.153 416 P CA 1.801 65.016 63.100 0.191 0.000 0.848 416 P CB -0.334 31.419 31.700 0.089 0.000 0.787 417 G N -0.968 107.877 108.800 0.076 0.000 2.422 417 G HA2 -0.221 3.716 3.960 -0.038 0.000 0.218 417 G HA3 -0.221 3.716 3.960 -0.038 0.000 0.218 417 G C 1.434 176.346 174.900 0.020 0.000 1.146 417 G CA 1.357 46.480 45.100 0.038 0.000 0.769 417 G HN 0.173 nan 8.290 nan 0.000 0.547 418 T N 1.212 115.761 114.554 -0.008 0.000 2.720 418 T HA -0.123 4.205 4.350 -0.038 0.000 0.268 418 T C 2.029 176.659 174.700 -0.116 0.000 1.037 418 T CA 1.148 63.196 62.100 -0.087 0.000 1.144 418 T CB -0.347 68.434 68.868 -0.144 0.000 0.864 418 T HN 0.190 nan 8.240 nan 0.000 0.444 419 F N 0.874 120.804 119.950 -0.033 0.000 2.095 419 F HA -0.052 4.453 4.527 -0.037 0.000 0.298 419 F C 2.060 177.832 175.800 -0.046 0.000 1.104 419 F CA 0.764 58.732 58.000 -0.052 0.000 1.232 419 F CB -0.676 38.286 39.000 -0.063 0.000 0.987 419 F HN 0.072 nan 8.300 nan 0.000 0.475 420 L N -0.365 120.952 121.223 0.157 0.000 2.093 420 L HA -0.127 4.190 4.340 -0.038 0.000 0.208 420 L C 2.385 179.275 176.870 0.033 0.000 1.085 420 L CA 1.430 56.316 54.840 0.077 0.000 0.755 420 L CB -1.215 40.877 42.059 0.055 0.000 0.904 420 L HN 0.056 nan 8.230 nan 0.000 0.435 421 R N -0.344 120.162 120.500 0.009 0.000 2.092 421 R HA -0.126 4.191 4.340 -0.038 0.000 0.231 421 R C 2.163 178.449 176.300 -0.024 0.000 1.119 421 R CA 1.063 57.151 56.100 -0.020 0.000 0.970 421 R CB 0.080 30.352 30.300 -0.046 0.000 0.864 421 R HN 0.283 nan 8.270 nan 0.000 0.440 422 K N -0.096 120.291 120.400 -0.023 0.000 2.217 422 K HA 0.024 4.322 4.320 -0.038 0.000 0.202 422 K C 0.915 177.516 176.600 0.002 0.000 1.051 422 K CA 0.663 56.935 56.287 -0.025 0.000 0.952 422 K CB 0.072 32.542 32.500 -0.050 0.000 0.736 422 K HN 0.137 nan 8.250 nan 0.000 0.453 426 G N 1.835 110.630 108.800 -0.009 0.000 2.159 426 G HA2 -0.318 3.620 3.960 -0.038 0.000 0.256 426 G HA3 -0.318 3.620 3.960 -0.038 0.000 0.256 426 G C 0.529 175.426 174.900 -0.005 0.000 0.977 426 G CA 0.862 45.959 45.100 -0.005 0.000 0.652 426 G HN 0.404 nan 8.290 nan 0.000 0.531 427 E N -0.822 119.372 120.200 -0.010 0.000 2.152 427 E HA 0.178 4.505 4.350 -0.038 0.000 0.192 427 E C 0.928 177.527 176.600 -0.001 0.000 0.983 427 E CA 0.559 56.952 56.400 -0.012 0.000 0.818 427 E CB 0.107 29.789 29.700 -0.030 0.000 0.758 427 E HN 0.553 nan 8.360 nan 0.000 0.467 428 L N 1.539 122.766 121.223 0.007 0.000 2.381 428 L HA 0.308 4.625 4.340 -0.038 0.000 0.274 428 L C -2.277 174.602 176.870 0.015 0.000 0.988 428 L CA -2.044 52.808 54.840 0.020 0.000 0.824 428 L CB 2.080 44.169 42.059 0.049 0.000 1.263 428 L HN -0.173 nan 8.230 nan 0.000 0.410 429 P HA 0.116 nan 4.420 nan 0.000 0.225 429 P C 0.823 178.121 177.300 -0.003 0.000 1.768 429 P CA -0.079 63.023 63.100 0.003 0.000 0.943 429 P CB 0.183 31.885 31.700 0.004 0.000 1.936 430 L N -0.319 120.904 121.223 -0.001 0.000 2.027 430 L HA -0.127 4.191 4.340 -0.038 0.000 0.206 430 L C 2.485 179.345 176.870 -0.018 0.000 1.074 430 L CA 1.249 56.080 54.840 -0.015 0.000 0.745 430 L CB -0.626 41.430 42.059 -0.006 0.000 0.898 430 L HN 0.131 nan 8.230 nan 0.000 0.433 431 L N -0.558 120.659 121.223 -0.009 0.000 1.994 431 L HA -0.254 4.063 4.340 -0.038 0.000 0.208 431 L C 2.728 179.592 176.870 -0.010 0.000 1.071 431 L CA 1.436 56.271 54.840 -0.009 0.000 0.745 431 L CB -0.450 41.606 42.059 -0.005 0.000 0.892 431 L HN 0.332 nan 8.230 nan 0.000 0.431 432 Q N -0.595 119.201 119.800 -0.007 0.000 2.291 432 Q HA -0.237 4.080 4.340 -0.038 0.000 0.206 432 Q C 1.922 177.917 176.000 -0.008 0.000 0.976 432 Q CA 1.163 56.963 55.803 -0.005 0.000 0.875 432 Q CB 0.099 28.835 28.738 -0.002 0.000 0.927 432 Q HN 0.225 nan 8.270 nan 0.000 0.450 433 K N -0.190 120.202 120.400 -0.013 0.000 2.308 433 K HA 0.123 4.420 4.320 -0.038 0.000 0.197 433 K C 1.586 178.172 176.600 -0.023 0.000 1.049 433 K CA 0.668 56.944 56.287 -0.018 0.000 0.991 433 K CB 0.125 32.610 32.500 -0.024 0.000 0.836 433 K HN 0.111 nan 8.250 nan 0.000 0.500 434 A N 0.386 123.191 122.820 -0.025 0.000 2.014 434 A HA -0.137 4.160 4.320 -0.038 0.000 0.218 434 A C 1.822 179.396 177.584 -0.017 0.000 1.163 434 A CA 1.248 53.269 52.037 -0.026 0.000 0.652 434 A CB -0.264 18.719 19.000 -0.028 0.000 0.808 434 A HN 0.342 nan 8.150 nan 0.000 0.449 435 Q N -1.192 118.600 119.800 -0.013 0.000 2.302 435 Q HA -0.020 4.298 4.340 -0.038 0.000 0.202 435 Q C 1.976 177.973 176.000 -0.006 0.000 0.936 435 Q CA 1.075 56.873 55.803 -0.008 0.000 0.886 435 Q CB 0.015 28.749 28.738 -0.006 0.000 0.986 435 Q HN 0.518 nan 8.270 nan 0.000 0.487 436 K N 0.939 121.336 120.400 -0.006 0.000 2.057 436 K HA -0.164 4.134 4.320 -0.038 0.000 0.207 436 K C 1.748 178.347 176.600 -0.003 0.000 1.049 436 K CA 0.844 57.129 56.287 -0.003 0.000 0.931 436 K CB -0.222 32.276 32.500 -0.003 0.000 0.714 436 K HN 0.106 nan 8.250 nan 0.000 0.440 437 L N 1.117 122.336 121.223 -0.007 0.000 2.093 437 L HA -0.124 4.193 4.340 -0.038 0.000 0.208 437 L C 1.906 178.774 176.870 -0.003 0.000 1.085 437 L CA 1.620 56.456 54.840 -0.007 0.000 0.755 437 L CB -0.434 41.617 42.059 -0.014 0.000 0.904 437 L HN 0.268 nan 8.230 nan 0.000 0.435 438 Q N -0.586 119.211 119.800 -0.005 0.000 2.181 438 Q HA -0.271 4.046 4.340 -0.038 0.000 0.205 438 Q C 2.062 178.063 176.000 0.001 0.000 0.980 438 Q CA 2.063 57.864 55.803 -0.003 0.000 0.862 438 Q CB -0.083 28.652 28.738 -0.005 0.000 0.905 438 Q HN 0.589 nan 8.270 nan 0.000 0.429 439 E N 0.682 120.883 120.200 0.002 0.000 2.046 439 E HA -0.137 4.190 4.350 -0.038 0.000 0.190 439 E C 1.642 178.246 176.600 0.008 0.000 0.982 439 E CA 0.897 57.300 56.400 0.004 0.000 0.800 439 E CB 0.144 29.846 29.700 0.004 0.000 0.756 439 E HN 0.296 nan 8.360 nan 0.000 0.449 440 E N 0.117 120.322 120.200 0.008 0.000 2.265 440 E HA -0.101 4.226 4.350 -0.038 0.000 0.196 440 E C 0.384 176.994 176.600 0.016 0.000 0.996 440 E CA 0.127 56.534 56.400 0.012 0.000 0.832 440 E CB 0.038 29.745 29.700 0.012 0.000 0.756 440 E HN 0.186 nan 8.360 nan 0.000 0.491 449 V N -0.190 119.607 119.914 -0.195 0.000 2.602 449 V HA 0.588 4.685 4.120 -0.038 0.000 0.235 449 V C 1.052 177.087 176.094 -0.098 0.000 1.087 449 V CA 1.125 63.278 62.300 -0.246 0.000 1.117 449 V CB 0.399 32.059 31.823 -0.272 0.000 0.820 449 V HN 0.898 nan 8.190 nan 0.000 0.490 450 G N -0.638 108.123 108.800 -0.065 0.000 2.361 450 G HA2 0.031 3.968 3.960 -0.038 0.000 0.331 450 G HA3 0.031 3.968 3.960 -0.038 0.000 0.331 450 G C -0.577 174.308 174.900 -0.025 0.000 1.324 450 G CA 0.171 45.254 45.100 -0.029 0.000 0.984 450 G HN -0.005 nan 8.290 nan 0.000 0.586 451 D N -0.225 120.167 120.400 -0.013 0.000 2.455 451 D HA 0.139 4.757 4.640 -0.038 0.000 0.228 451 D C 0.953 177.248 176.300 -0.008 0.000 1.070 451 D CA 0.475 54.467 54.000 -0.012 0.000 0.881 451 D CB 0.498 41.292 40.800 -0.010 0.000 1.087 451 D HN 0.562 nan 8.370 nan 0.000 0.498 452 E N 1.740 121.938 120.200 -0.003 0.000 2.422 452 E HA 0.109 4.436 4.350 -0.038 0.000 0.260 452 E C -2.266 174.333 176.600 -0.001 0.000 1.108 452 E CA -1.265 55.135 56.400 -0.001 0.000 0.943 452 E CB 0.149 29.852 29.700 0.005 0.000 0.961 452 E HN 0.026 nan 8.360 nan 0.000 0.443 453 P HA -0.068 nan 4.420 nan 0.000 0.266 453 P C -0.316 176.987 177.300 0.005 0.000 1.195 453 P CA 0.166 63.265 63.100 -0.003 0.000 0.768 453 P CB 0.333 32.029 31.700 -0.006 0.000 0.838 454 L N 0.386 121.613 121.223 0.007 0.000 4.937 454 L HA -0.285 4.032 4.340 -0.038 0.000 0.422 454 L C 1.811 178.693 176.870 0.020 0.000 1.059 454 L CA 1.541 56.392 54.840 0.018 0.000 1.111 454 L CB -2.681 39.393 42.059 0.025 0.000 2.033 454 L HN 0.481 nan 8.230 nan 0.000 0.708 455 A N -0.472 122.356 122.820 0.013 0.000 1.873 455 A HA -0.222 4.075 4.320 -0.038 0.000 0.218 455 A C 2.042 179.642 177.584 0.026 0.000 1.193 455 A CA 2.329 54.375 52.037 0.016 0.000 0.629 455 A CB -0.362 18.635 19.000 -0.004 0.000 0.826 455 A HN 0.472 nan 8.150 nan 0.000 0.447 456 L N -0.720 120.505 121.223 0.002 0.000 2.046 456 L HA -0.172 4.146 4.340 -0.038 0.000 0.208 456 L C 2.346 179.216 176.870 0.000 0.000 1.077 456 L CA 2.519 57.355 54.840 -0.007 0.000 0.747 456 L CB -0.676 41.370 42.059 -0.022 0.000 0.896 456 L HN 0.399 nan 8.230 nan 0.000 0.432 457 Q N -0.199 119.600 119.800 -0.001 0.000 2.123 457 Q HA -0.128 4.189 4.340 -0.038 0.000 0.199 457 Q C 2.195 178.196 176.000 0.001 0.000 0.966 457 Q CA 1.553 57.349 55.803 -0.011 0.000 0.845 457 Q CB -0.233 28.524 28.738 0.031 0.000 0.907 457 Q HN 0.469 nan 8.270 nan 0.000 0.439 458 K N -0.642 119.777 120.400 0.031 0.000 2.097 458 K HA -0.186 4.111 4.320 -0.038 0.000 0.206 458 K C 1.945 178.565 176.600 0.034 0.000 1.049 458 K CA 1.298 57.608 56.287 0.038 0.000 0.933 458 K CB -0.238 32.291 32.500 0.049 0.000 0.717 458 K HN 0.230 nan 8.250 nan 0.000 0.442 459 Y N 1.758 122.010 120.300 -0.080 0.000 2.163 459 Y HA -0.173 4.354 4.550 -0.037 0.000 0.288 459 Y C 1.788 177.586 175.900 -0.169 0.000 1.136 459 Y CA 1.327 59.367 58.100 -0.101 0.000 1.147 459 Y CB -0.156 38.240 38.460 -0.106 0.000 0.987 459 Y HN -0.088 nan 8.280 nan 0.000 0.509 460 L N -1.266 119.799 121.223 -0.264 0.000 2.083 460 L HA -0.202 4.115 4.340 -0.038 0.000 0.209 460 L C 2.367 179.110 176.870 -0.211 0.000 1.083 460 L CA 0.929 55.425 54.840 -0.574 0.000 0.752 460 L CB -0.841 40.711 42.059 -0.845 0.000 0.899 460 L HN 0.114 nan 8.230 nan 0.000 0.433 461 V N 0.141 120.005 119.914 -0.084 0.000 2.295 461 V HA -0.292 3.805 4.120 -0.038 0.000 0.246 461 V C 2.367 178.473 176.094 0.019 0.000 1.049 461 V CA 1.857 64.174 62.300 0.028 0.000 1.024 461 V CB -0.602 31.247 31.823 0.044 0.000 0.648 461 V HN 0.499 nan 8.190 nan 0.000 0.447 462 N N 0.417 119.086 118.700 -0.053 0.000 2.069 462 N HA -0.181 4.536 4.740 -0.038 0.000 0.191 462 N C 1.689 177.147 175.510 -0.086 0.000 1.031 462 N CA 1.916 54.925 53.050 -0.069 0.000 0.852 462 N CB -0.451 37.973 38.487 -0.105 0.000 1.018 462 N HN 0.619 nan 8.380 nan 0.000 0.423 463 N N 0.535 119.132 118.700 -0.171 0.000 2.244 463 N HA -0.043 4.674 4.740 -0.038 0.000 0.183 463 N C 1.748 177.318 175.510 0.101 0.000 1.016 463 N CA 0.635 53.637 53.050 -0.081 0.000 0.866 463 N CB 0.020 38.403 38.487 -0.172 0.000 0.980 463 N HN 0.210 nan 8.380 nan 0.000 0.430 464 A N 1.963 124.907 122.820 0.206 0.000 1.933 464 A HA -0.163 4.135 4.320 -0.038 0.000 0.218 464 A C 2.055 179.686 177.584 0.077 0.000 1.175 464 A CA 1.275 53.424 52.037 0.187 0.000 0.628 464 A CB -0.253 18.898 19.000 0.251 0.000 0.814 464 A HN 0.186 nan 8.150 nan 0.000 0.444 465 K N -0.074 120.363 120.400 0.062 0.000 2.026 465 K HA -0.160 4.137 4.320 -0.038 0.000 0.208 465 K C 2.076 178.664 176.600 -0.021 0.000 1.048 465 K CA 1.749 58.049 56.287 0.021 0.000 0.929 465 K CB -0.212 32.304 32.500 0.026 0.000 0.713 465 K HN 0.450 nan 8.250 nan 0.000 0.439 466 K N 0.726 121.117 120.400 -0.014 0.000 2.063 466 K HA -0.128 4.170 4.320 -0.038 0.000 0.208 466 K C 2.142 178.728 176.600 -0.024 0.000 1.048 466 K CA 1.396 57.670 56.287 -0.023 0.000 0.928 466 K CB -0.223 32.266 32.500 -0.018 0.000 0.713 466 K HN 0.104 nan 8.250 nan 0.000 0.442 467 I N 0.725 121.288 120.570 -0.013 0.000 2.179 467 I HA -0.209 3.939 4.170 -0.038 0.000 0.242 467 I C 2.560 178.653 176.117 -0.039 0.000 1.088 467 I CA 1.443 62.728 61.300 -0.026 0.000 1.357 467 I CB -0.697 37.275 38.000 -0.045 0.000 1.051 467 I HN 0.298 nan 8.210 nan 0.000 0.409 468 G N 1.198 109.971 108.800 -0.045 0.000 2.446 468 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.217 468 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.217 468 G C 0.897 175.734 174.900 -0.105 0.000 1.168 468 G CA 0.271 45.327 45.100 -0.073 0.000 0.771 468 G HN 0.142 nan 8.290 nan 0.000 0.551 472 A N 0.775 123.574 122.820 -0.036 0.000 1.902 472 A HA 0.014 4.311 4.320 -0.038 0.000 0.217 472 A C 2.166 179.739 177.584 -0.019 0.000 1.181 472 A CA 2.626 54.641 52.037 -0.036 0.000 0.623 472 A CB -1.057 17.891 19.000 -0.088 0.000 0.818 472 A HN 0.842 nan 8.150 nan 0.000 0.443 473 G N -0.211 108.572 108.800 -0.030 0.000 2.421 473 G HA2 -0.170 3.767 3.960 -0.038 0.000 0.216 473 G HA3 -0.170 3.767 3.960 -0.038 0.000 0.216 473 G C 1.564 176.462 174.900 -0.003 0.000 1.171 473 G CA 1.044 46.133 45.100 -0.018 0.000 0.775 473 G HN 0.428 nan 8.290 nan 0.000 0.543 474 L N 0.564 121.786 121.223 -0.001 0.000 2.093 474 L HA -0.034 4.284 4.340 -0.038 0.000 0.208 474 L C 3.397 180.281 176.870 0.023 0.000 1.085 474 L CA 0.973 55.816 54.840 0.004 0.000 0.755 474 L CB -0.337 41.724 42.059 0.003 0.000 0.904 474 L HN 0.320 nan 8.230 nan 0.000 0.435 475 A N -0.122 122.729 122.820 0.052 0.000 1.898 475 A HA -0.115 4.183 4.320 -0.038 0.000 0.216 475 A C 2.512 180.182 177.584 0.143 0.000 1.181 475 A CA 1.583 53.695 52.037 0.125 0.000 0.620 475 A CB -0.619 18.447 19.000 0.111 0.000 0.819 475 A HN 0.387 nan 8.150 nan 0.000 0.442 476 A N 0.363 123.229 122.820 0.078 0.000 1.873 476 A HA -0.197 4.100 4.320 -0.038 0.000 0.215 476 A C 2.218 179.830 177.584 0.047 0.000 1.186 476 A CA 1.864 53.941 52.037 0.067 0.000 0.616 476 A CB -0.774 18.248 19.000 0.036 0.000 0.823 476 A HN 0.756 nan 8.150 nan 0.000 0.442 477 Q N -0.893 118.918 119.800 0.018 0.000 2.234 477 Q HA -0.181 4.137 4.340 -0.038 0.000 0.206 477 Q C 1.952 177.931 176.000 -0.035 0.000 0.980 477 Q CA 1.838 57.637 55.803 -0.006 0.000 0.869 477 Q CB -0.140 28.589 28.738 -0.014 0.000 0.912 477 Q HN 0.448 nan 8.270 nan 0.000 0.436 478 K N -0.115 120.253 120.400 -0.053 0.000 2.044 478 K HA -0.078 4.219 4.320 -0.038 0.000 0.204 478 K C 1.149 177.573 176.600 -0.293 0.000 1.049 478 K CA 1.250 57.418 56.287 -0.198 0.000 0.945 478 K CB -0.033 32.307 32.500 -0.267 0.000 0.724 478 K HN 0.393 nan 8.250 nan 0.000 0.440 479 Y N -0.383 119.914 120.300 -0.005 0.000 2.481 479 Y HA 0.148 4.676 4.550 -0.037 0.000 0.258 479 Y C 1.507 177.404 175.900 -0.005 0.000 1.103 479 Y CA 0.492 58.589 58.100 -0.005 0.000 1.287 479 Y CB 0.360 38.817 38.460 -0.004 0.000 1.108 479 Y HN 0.346 nan 8.280 nan 0.000 0.529 480 G N 0.960 109.832 108.800 0.121 0.000 2.556 480 G HA2 -0.387 3.550 3.960 -0.038 0.000 0.283 480 G HA3 -0.387 3.550 3.960 -0.038 0.000 0.283 480 G C 1.054 175.994 174.900 0.068 0.000 1.177 480 G CA 0.495 45.636 45.100 0.068 0.000 0.978 480 G HN 0.300 nan 8.290 nan 0.000 0.554 481 K N 1.162 121.589 120.400 0.045 0.000 2.439 481 K HA 0.284 4.581 4.320 -0.038 0.000 0.197 481 K C 2.333 178.953 176.600 0.033 0.000 1.041 481 K CA 1.052 57.357 56.287 0.030 0.000 0.970 481 K CB -0.046 32.463 32.500 0.015 0.000 0.773 481 K HN 0.669 nan 8.250 nan 0.000 0.479 482 A N 0.854 123.711 122.820 0.062 0.000 2.345 482 A HA 0.057 4.354 4.320 -0.038 0.000 0.225 482 A C 1.652 179.249 177.584 0.021 0.000 1.243 482 A CA -0.081 51.986 52.037 0.051 0.000 0.875 482 A CB -0.142 18.907 19.000 0.082 0.000 0.929 482 A HN 0.182 nan 8.150 nan 0.000 0.502 483 L N 0.839 122.085 121.223 0.038 0.000 2.187 483 L HA -0.185 4.132 4.340 -0.038 0.000 0.213 483 L C 1.790 178.608 176.870 -0.088 0.000 1.100 483 L CA 2.583 57.405 54.840 -0.031 0.000 0.765 483 L CB -0.504 41.578 42.059 0.039 0.000 0.904 483 L HN 0.597 nan 8.230 nan 0.000 0.437 484 D N -1.328 119.042 120.400 -0.050 0.000 2.218 484 D HA -0.244 4.373 4.640 -0.038 0.000 0.204 484 D C 1.762 178.019 176.300 -0.071 0.000 0.976 484 D CA 1.393 55.363 54.000 -0.050 0.000 0.853 484 D CB -0.399 40.381 40.800 -0.034 0.000 0.939 484 D HN 0.363 nan 8.370 nan 0.000 0.481 485 K N -0.282 120.063 120.400 -0.091 0.000 2.365 485 K HA 0.021 4.319 4.320 -0.038 0.000 0.197 485 K C 0.258 176.770 176.600 -0.147 0.000 1.042 485 K CA 0.429 56.657 56.287 -0.098 0.000 0.987 485 K CB 0.252 32.705 32.500 -0.079 0.000 0.779 485 K HN 0.112 nan 8.250 nan 0.000 0.484 486 E N 2.051 122.111 120.200 -0.234 0.000 2.110 486 E HA 0.001 4.329 4.350 -0.038 0.000 0.300 486 E C 0.453 176.956 176.600 -0.162 0.000 1.278 486 E CA 0.193 56.420 56.400 -0.288 0.000 1.365 486 E CB 0.370 29.722 29.700 -0.581 0.000 1.283 486 E HN 0.273 nan 8.360 nan 0.000 0.490 487 Q N 0.355 120.093 119.800 -0.104 0.000 2.124 487 Q HA -0.192 4.125 4.340 -0.038 0.000 0.202 487 Q C 1.127 177.098 176.000 -0.049 0.000 0.977 487 Q CA 1.352 57.117 55.803 -0.063 0.000 0.850 487 Q CB 0.108 28.820 28.738 -0.043 0.000 0.901 487 Q HN 0.342 nan 8.270 nan 0.000 0.429 488 E N 0.923 121.095 120.200 -0.046 0.000 2.085 488 E HA -0.168 4.160 4.350 -0.038 0.000 0.194 488 E C 1.831 178.416 176.600 -0.024 0.000 0.994 488 E CA 1.030 57.415 56.400 -0.025 0.000 0.801 488 E CB -0.164 29.529 29.700 -0.013 0.000 0.743 488 E HN 0.326 nan 8.360 nan 0.000 0.453 489 I N 0.403 120.949 120.570 -0.040 0.000 2.179 489 I HA -0.270 3.877 4.170 -0.038 0.000 0.242 489 I C 2.115 178.214 176.117 -0.030 0.000 1.088 489 I CA 0.953 62.237 61.300 -0.027 0.000 1.357 489 I CB -0.212 37.767 38.000 -0.035 0.000 1.051 489 I HN 0.105 nan 8.210 nan 0.000 0.409 490 L N -0.190 121.008 121.223 -0.041 0.000 2.042 490 L HA -0.231 4.087 4.340 -0.038 0.000 0.210 490 L C 2.535 179.391 176.870 -0.023 0.000 1.076 490 L CA 1.099 55.924 54.840 -0.025 0.000 0.749 490 L CB -0.660 41.384 42.059 -0.025 0.000 0.893 490 L HN 0.105 nan 8.230 nan 0.000 0.432 491 V N -0.102 119.791 119.914 -0.034 0.000 2.453 491 V HA -0.214 3.884 4.120 -0.038 0.000 0.247 491 V C 2.201 178.225 176.094 -0.116 0.000 1.048 491 V CA 1.498 63.769 62.300 -0.048 0.000 1.049 491 V CB -0.615 31.188 31.823 -0.034 0.000 0.672 491 V HN 0.476 nan 8.190 nan 0.000 0.457 492 N N 0.375 119.005 118.700 -0.116 0.000 2.104 492 N HA -0.106 4.611 4.740 -0.038 0.000 0.190 492 N C 1.742 177.156 175.510 -0.161 0.000 1.024 492 N CA 1.613 54.547 53.050 -0.195 0.000 0.853 492 N CB -0.305 38.164 38.487 -0.031 0.000 1.008 492 N HN 0.429 nan 8.380 nan 0.000 0.424 493 I N 0.981 121.510 120.570 -0.069 0.000 2.202 493 I HA -0.203 3.944 4.170 -0.038 0.000 0.242 493 I C 2.307 178.413 176.117 -0.018 0.000 1.091 493 I CA 0.950 62.228 61.300 -0.037 0.000 1.368 493 I CB -0.305 37.685 38.000 -0.017 0.000 1.058 493 I HN 0.049 nan 8.210 nan 0.000 0.410 494 A N 0.564 123.381 122.820 -0.004 0.000 1.908 494 A HA -0.252 4.045 4.320 -0.038 0.000 0.218 494 A C 1.923 179.523 177.584 0.027 0.000 1.181 494 A CA 2.198 54.261 52.037 0.043 0.000 0.627 494 A CB -0.604 18.421 19.000 0.042 0.000 0.818 494 A HN 0.367 nan 8.150 nan 0.000 0.445 495 D N -0.080 120.269 120.400 -0.086 0.000 2.144 495 D HA -0.076 4.541 4.640 -0.038 0.000 0.200 495 D C 1.860 178.156 176.300 -0.007 0.000 0.978 495 D CA 0.977 54.910 54.000 -0.112 0.000 0.833 495 D CB -0.358 40.146 40.800 -0.493 0.000 0.961 495 D HN 0.534 nan 8.370 nan 0.000 0.470 496 I N 0.555 121.107 120.570 -0.031 0.000 2.163 496 I HA -0.244 3.903 4.170 -0.038 0.000 0.243 496 I C 2.386 178.565 176.117 0.104 0.000 1.085 496 I CA 0.758 62.091 61.300 0.055 0.000 1.347 496 I CB -0.193 37.820 38.000 0.021 0.000 1.044 496 I HN -0.106 nan 8.210 nan 0.000 0.408 497 V N -0.229 119.753 119.914 0.113 0.000 2.427 497 V HA -0.280 3.818 4.120 -0.038 0.000 0.248 497 V C 2.570 178.823 176.094 0.266 0.000 1.051 497 V CA 2.134 64.565 62.300 0.218 0.000 1.048 497 V CB -0.551 31.429 31.823 0.262 0.000 0.666 497 V HN 0.461 nan 8.190 nan 0.000 0.456 498 S N 0.417 116.239 115.700 0.202 0.000 2.356 498 S HA -0.214 4.234 4.470 -0.038 0.000 0.223 498 S C 1.969 176.661 174.600 0.154 0.000 1.032 498 S CA 1.841 60.155 58.200 0.190 0.000 1.005 498 S CB -0.424 62.909 63.200 0.223 0.000 0.867 498 S HN 0.623 nan 8.310 nan 0.000 0.449 499 N N 1.441 120.260 118.700 0.198 0.000 2.120 499 N HA -0.075 4.643 4.740 -0.038 0.000 0.188 499 N C 1.714 177.330 175.510 0.177 0.000 1.024 499 N CA 1.297 54.472 53.050 0.210 0.000 0.852 499 N CB -0.818 37.781 38.487 0.186 0.000 1.003 499 N HN 0.454 nan 8.380 nan 0.000 0.424 500 L N -0.101 121.232 121.223 0.183 0.000 2.012 500 L HA -0.182 4.136 4.340 -0.038 0.000 0.210 500 L C 2.184 179.152 176.870 0.164 0.000 1.073 500 L CA 1.644 56.605 54.840 0.202 0.000 0.748 500 L CB -0.892 41.313 42.059 0.243 0.000 0.891 500 L HN 0.127 nan 8.230 nan 0.000 0.431 501 Y N 0.833 121.094 120.300 -0.064 0.000 2.181 501 Y HA 0.020 4.541 4.550 -0.049 0.000 0.288 501 Y C 1.711 177.428 175.900 -0.305 0.000 1.146 501 Y CA 0.368 58.255 58.100 -0.356 0.000 1.164 501 Y CB -0.970 37.148 38.460 -0.570 0.000 0.982 501 Y HN 0.337 nan 8.280 nan 0.000 0.515 505 S N 1.125 116.656 115.700 -0.282 0.000 2.356 505 S HA -0.123 4.325 4.470 -0.038 0.000 0.223 505 S C 1.943 176.398 174.600 -0.243 0.000 1.032 505 S CA 1.510 59.499 58.200 -0.352 0.000 1.005 505 S CB -0.215 62.633 63.200 -0.588 0.000 0.867 505 S HN 0.472 nan 8.310 nan 0.000 0.449 506 A N 1.149 123.852 122.820 -0.195 0.000 1.877 506 A HA -0.044 4.253 4.320 -0.038 0.000 0.216 506 A C 2.365 180.014 177.584 0.108 0.000 1.186 506 A CA 1.540 53.555 52.037 -0.038 0.000 0.620 506 A CB -0.950 18.097 19.000 0.079 0.000 0.822 506 A HN 0.335 nan 8.150 nan 0.000 0.443 507 V N 0.120 120.077 119.914 0.072 0.000 2.295 507 V HA -0.262 3.835 4.120 -0.038 0.000 0.246 507 V C 2.582 178.702 176.094 0.044 0.000 1.049 507 V CA 2.055 64.400 62.300 0.076 0.000 1.024 507 V CB -0.751 31.108 31.823 0.061 0.000 0.648 507 V HN 0.566 nan 8.190 nan 0.000 0.447 508 L N -0.470 120.755 121.223 0.004 0.000 2.093 508 L HA -0.145 4.172 4.340 -0.038 0.000 0.208 508 L C 2.727 179.586 176.870 -0.018 0.000 1.085 508 L CA 1.690 56.525 54.840 -0.009 0.000 0.755 508 L CB -0.590 41.453 42.059 -0.025 0.000 0.904 508 L HN 0.282 nan 8.230 nan 0.000 0.435 509 R N -0.169 120.309 120.500 -0.036 0.000 2.081 509 R HA -0.147 4.170 4.340 -0.038 0.000 0.235 509 R C 2.149 178.476 176.300 0.045 0.000 1.131 509 R CA 1.983 58.059 56.100 -0.039 0.000 0.960 509 R CB -0.220 30.013 30.300 -0.112 0.000 0.856 509 R HN 0.236 nan 8.270 nan 0.000 0.436 510 T N 0.595 115.221 114.554 0.119 0.000 2.777 510 T HA -0.143 4.185 4.350 -0.038 0.000 0.266 510 T C 1.550 176.274 174.700 0.040 0.000 1.040 510 T CA 1.418 63.585 62.100 0.111 0.000 1.141 510 T CB -0.179 68.766 68.868 0.129 0.000 0.868 510 T HN 0.421 nan 8.240 nan 0.000 0.444 511 E N 1.131 121.350 120.200 0.032 0.000 2.058 511 E HA -0.243 4.084 4.350 -0.038 0.000 0.194 511 E C 2.216 178.817 176.600 0.002 0.000 0.997 511 E CA 1.419 57.828 56.400 0.015 0.000 0.801 511 E CB -0.068 29.642 29.700 0.017 0.000 0.746 511 E HN 0.397 nan 8.360 nan 0.000 0.450 512 K N 0.348 120.744 120.400 -0.007 0.000 2.063 512 K HA -0.156 4.141 4.320 -0.038 0.000 0.208 512 K C 1.936 178.519 176.600 -0.028 0.000 1.048 512 K CA 1.476 57.749 56.287 -0.024 0.000 0.928 512 K CB -0.286 32.186 32.500 -0.046 0.000 0.713 512 K HN 0.159 nan 8.250 nan 0.000 0.442 513 A N 1.060 123.866 122.820 -0.023 0.000 1.877 513 A HA -0.136 4.162 4.320 -0.038 0.000 0.216 513 A C 2.175 179.746 177.584 -0.022 0.000 1.186 513 A CA 1.769 53.791 52.037 -0.025 0.000 0.620 513 A CB -0.687 18.307 19.000 -0.011 0.000 0.822 513 A HN 0.387 nan 8.150 nan 0.000 0.443 514 I N -0.211 120.350 120.570 -0.015 0.000 2.127 514 I HA -0.301 3.846 4.170 -0.038 0.000 0.241 514 I C 2.256 178.364 176.117 -0.015 0.000 1.075 514 I CA 1.789 63.079 61.300 -0.016 0.000 1.334 514 I CB -0.261 37.733 38.000 -0.011 0.000 1.040 514 I HN 0.289 nan 8.210 nan 0.000 0.405 515 K N -0.192 120.201 120.400 -0.012 0.000 2.362 515 K HA -0.067 4.230 4.320 -0.038 0.000 0.200 515 K C 1.830 178.422 176.600 -0.013 0.000 1.046 515 K CA 1.318 57.599 56.287 -0.010 0.000 0.952 515 K CB -0.175 32.321 32.500 -0.006 0.000 0.753 515 K HN 0.388 nan 8.250 nan 0.000 0.466 516 T N -0.158 114.385 114.554 -0.019 0.000 3.021 516 T HA 0.004 4.331 4.350 -0.038 0.000 0.245 516 T C 1.463 176.151 174.700 -0.021 0.000 1.028 516 T CA 0.898 62.985 62.100 -0.022 0.000 1.139 516 T CB 0.340 69.189 68.868 -0.032 0.000 0.884 516 T HN 0.114 nan 8.240 nan 0.000 0.457 517 T N 0.305 114.845 114.554 -0.023 0.000 3.087 517 T HA 0.534 4.861 4.350 -0.038 0.000 0.283 517 T C 0.523 175.209 174.700 -0.023 0.000 0.956 517 T CA 0.211 62.297 62.100 -0.023 0.000 0.894 517 T CB 0.845 69.696 68.868 -0.027 0.000 1.160 517 T HN 0.646 nan 8.240 nan 0.000 0.532 518 G N 0.990 109.777 108.800 -0.022 0.000 2.661 518 G HA2 -0.119 3.819 3.960 -0.038 0.000 0.685 518 G HA3 -0.119 3.819 3.960 -0.038 0.000 0.685 518 G C 0.199 175.082 174.900 -0.027 0.000 1.298 518 G CA -0.372 44.715 45.100 -0.022 0.000 0.855 518 G HN 0.174 nan 8.290 nan 0.000 0.560 519 L N -0.311 120.896 121.223 -0.027 0.000 2.068 519 L HA 0.089 4.406 4.340 -0.038 0.000 0.204 519 L C 2.785 179.630 176.870 -0.042 0.000 1.076 519 L CA 2.134 56.955 54.840 -0.033 0.000 0.753 519 L CB -0.306 41.736 42.059 -0.028 0.000 0.910 519 L HN 0.908 nan 8.230 nan 0.000 0.439 520 E N 0.212 120.390 120.200 -0.037 0.000 2.118 520 E HA -0.244 4.084 4.350 -0.038 0.000 0.195 520 E C 1.950 178.521 176.600 -0.049 0.000 0.992 520 E CA 1.385 57.760 56.400 -0.041 0.000 0.804 520 E CB 0.212 29.892 29.700 -0.033 0.000 0.741 520 E HN 0.328 nan 8.360 nan 0.000 0.458 521 K N -0.280 120.092 120.400 -0.046 0.000 2.365 521 K HA 0.059 4.356 4.320 -0.038 0.000 0.197 521 K C 0.588 177.148 176.600 -0.067 0.000 1.042 521 K CA 0.357 56.613 56.287 -0.051 0.000 0.987 521 K CB 0.279 32.755 32.500 -0.040 0.000 0.779 521 K HN 0.050 nan 8.250 nan 0.000 0.484 522 N N 1.442 120.100 118.700 -0.070 0.000 2.321 522 N HA 0.019 4.737 4.740 -0.038 0.000 0.242 522 N C 0.816 176.252 175.510 -0.123 0.000 1.141 522 N CA 0.117 53.115 53.050 -0.088 0.000 0.864 522 N CB 0.867 39.318 38.487 -0.060 0.000 1.100 522 N HN 0.184 nan 8.380 nan 0.000 0.510 523 K N 1.034 121.356 120.400 -0.129 0.000 2.032 523 K HA -0.213 4.084 4.320 -0.038 0.000 0.209 523 K C 1.908 178.365 176.600 -0.238 0.000 1.048 523 K CA 1.470 57.668 56.287 -0.148 0.000 0.927 523 K CB 0.279 32.706 32.500 -0.122 0.000 0.712 523 K HN -0.055 nan 8.250 nan 0.000 0.441 524 Q N 1.043 120.656 119.800 -0.311 0.000 2.050 524 Q HA -0.147 4.171 4.340 -0.038 0.000 0.202 524 Q C 1.618 177.153 176.000 -0.774 0.000 0.980 524 Q CA 1.985 57.449 55.803 -0.564 0.000 0.840 524 Q CB 0.091 28.513 28.738 -0.527 0.000 0.898 524 Q HN 0.261 nan 8.270 nan 0.000 0.424 525 K N -0.909 119.183 120.400 -0.514 0.000 2.057 525 K HA -0.117 4.180 4.320 -0.038 0.000 0.207 525 K C 2.027 178.432 176.600 -0.324 0.000 1.049 525 K CA 1.448 57.428 56.287 -0.511 0.000 0.931 525 K CB -0.198 32.159 32.500 -0.239 0.000 0.714 525 K HN 0.070 nan 8.250 nan 0.000 0.440 526 V N 1.963 121.752 119.914 -0.209 0.000 2.295 526 V HA -0.249 3.848 4.120 -0.038 0.000 0.246 526 V C 2.241 178.277 176.094 -0.096 0.000 1.049 526 V CA 1.611 63.848 62.300 -0.106 0.000 1.024 526 V CB -0.403 31.371 31.823 -0.082 0.000 0.648 526 V HN 0.279 nan 8.190 nan 0.000 0.447 527 L N -1.537 119.580 121.223 -0.177 0.000 2.012 527 L HA -0.217 4.100 4.340 -0.038 0.000 0.210 527 L C 2.598 179.450 176.870 -0.029 0.000 1.073 527 L CA 1.842 56.602 54.840 -0.134 0.000 0.748 527 L CB -0.763 41.165 42.059 -0.218 0.000 0.891 527 L HN 0.291 nan 8.230 nan 0.000 0.431 528 Y N 0.274 120.506 120.300 -0.113 0.000 2.128 528 Y HA -0.260 4.271 4.550 -0.032 0.000 0.284 528 Y C 2.897 178.847 175.900 0.084 0.000 1.154 528 Y CA 1.527 59.593 58.100 -0.058 0.000 1.149 528 Y CB -1.526 36.747 38.460 -0.311 0.000 0.976 528 Y HN 0.176 nan 8.280 nan 0.000 0.505 529 T N -0.326 114.350 114.554 0.204 0.000 2.708 529 T HA -0.177 4.151 4.350 -0.038 0.000 0.266 529 T C 1.746 176.575 174.700 0.215 0.000 1.037 529 T CA 1.668 63.917 62.100 0.248 0.000 1.146 529 T CB -0.258 68.716 68.868 0.177 0.000 0.865 529 T HN 0.398 nan 8.240 nan 0.000 0.435 530 E N 0.258 120.536 120.200 0.131 0.000 2.058 530 E HA -0.100 4.227 4.350 -0.038 0.000 0.194 530 E C 2.355 179.031 176.600 0.126 0.000 0.997 530 E CA 0.989 57.450 56.400 0.101 0.000 0.801 530 E CB -0.207 29.528 29.700 0.058 0.000 0.746 530 E HN 0.201 nan 8.360 nan 0.000 0.450 531 V N 0.606 120.615 119.914 0.158 0.000 2.323 531 V HA -0.209 3.889 4.120 -0.038 0.000 0.244 531 V C 1.928 178.138 176.094 0.193 0.000 1.041 531 V CA 1.634 64.032 62.300 0.162 0.000 1.025 531 V CB -0.386 31.544 31.823 0.179 0.000 0.656 531 V HN 0.249 nan 8.190 nan 0.000 0.451 532 F N 0.251 120.288 119.950 0.145 0.000 2.113 532 F HA -0.208 4.297 4.527 -0.036 0.000 0.297 532 F C 2.435 178.320 175.800 0.142 0.000 1.103 532 F CA 1.863 59.954 58.000 0.151 0.000 1.248 532 F CB -0.663 38.452 39.000 0.191 0.000 0.999 532 F HN 0.138 nan 8.300 nan 0.000 0.475 533 C N 0.408 119.798 119.300 0.150 0.000 2.413 533 C HA -0.226 4.211 4.460 -0.038 0.000 0.276 533 C C 2.795 177.782 174.990 -0.005 0.000 1.236 533 C CA 1.586 60.633 59.018 0.047 0.000 1.735 533 C CB -1.327 26.477 27.740 0.107 0.000 2.031 533 C HN 0.666 nan 8.230 nan 0.000 0.474 534 Q N 0.786 120.605 119.800 0.032 0.000 2.030 534 Q HA -0.252 4.066 4.340 -0.038 0.000 0.204 534 Q C 1.952 177.994 176.000 0.071 0.000 0.986 534 Q CA 2.125 57.975 55.803 0.080 0.000 0.843 534 Q CB -0.129 28.671 28.738 0.102 0.000 0.904 534 Q HN 0.683 nan 8.270 nan 0.000 0.420 535 E N -0.367 119.819 120.200 -0.023 0.000 2.072 535 E HA -0.127 4.200 4.350 -0.038 0.000 0.190 535 E C 1.896 178.415 176.600 -0.134 0.000 0.982 535 E CA 0.864 57.227 56.400 -0.063 0.000 0.803 535 E CB -0.133 29.524 29.700 -0.071 0.000 0.755 535 E HN 0.504 nan 8.360 nan 0.000 0.453 536 A N 0.587 123.216 122.820 -0.319 0.000 1.930 536 A HA -0.172 4.125 4.320 -0.038 0.000 0.217 536 A C 1.944 179.495 177.584 -0.055 0.000 1.175 536 A CA 0.930 52.786 52.037 -0.301 0.000 0.627 536 A CB -0.619 17.986 19.000 -0.659 0.000 0.815 536 A HN 0.317 nan 8.150 nan 0.000 0.443 537 F N 1.438 121.310 119.950 -0.131 0.000 2.146 537 F HA -0.164 4.339 4.527 -0.039 0.000 0.298 537 F C 2.039 177.825 175.800 -0.023 0.000 1.096 537 F CA 1.737 59.703 58.000 -0.058 0.000 1.275 537 F CB -0.231 38.727 39.000 -0.070 0.000 1.008 537 F HN 0.207 nan 8.300 nan 0.000 0.480 538 N N 0.938 119.690 118.700 0.087 0.000 2.036 538 N HA -0.229 4.489 4.740 -0.038 0.000 0.195 538 N C 1.751 177.189 175.510 -0.121 0.000 1.037 538 N CA 2.052 55.099 53.050 -0.005 0.000 0.855 538 N CB -0.677 37.834 38.487 0.041 0.000 1.033 538 N HN 0.483 nan 8.380 nan 0.000 0.423 539 E N 0.466 120.594 120.200 -0.120 0.000 2.085 539 E HA -0.123 4.205 4.350 -0.038 0.000 0.194 539 E C 2.127 178.607 176.600 -0.201 0.000 0.994 539 E CA 0.685 56.973 56.400 -0.186 0.000 0.801 539 E CB -0.191 29.457 29.700 -0.088 0.000 0.743 539 E HN 0.366 nan 8.360 nan 0.000 0.453 540 I N 1.263 121.758 120.570 -0.126 0.000 2.151 540 I HA -0.325 3.822 4.170 -0.038 0.000 0.243 540 I C 2.731 178.727 176.117 -0.200 0.000 1.080 540 I CA 1.425 62.655 61.300 -0.117 0.000 1.339 540 I CB -0.280 37.584 38.000 -0.227 0.000 1.039 540 I HN 0.179 nan 8.210 nan 0.000 0.409 541 E N 1.072 121.065 120.200 -0.345 0.000 2.058 541 E HA -0.275 4.053 4.350 -0.038 0.000 0.194 541 E C 2.231 178.741 176.600 -0.151 0.000 0.997 541 E CA 1.527 57.768 56.400 -0.264 0.000 0.801 541 E CB -0.065 29.485 29.700 -0.250 0.000 0.746 541 E HN 0.502 nan 8.360 nan 0.000 0.450 542 A N 0.703 123.418 122.820 -0.176 0.000 1.930 542 A HA -0.193 4.104 4.320 -0.038 0.000 0.217 542 A C 1.951 179.454 177.584 -0.136 0.000 1.175 542 A CA 1.535 53.472 52.037 -0.167 0.000 0.627 542 A CB -0.770 18.096 19.000 -0.222 0.000 0.815 542 A HN 0.372 nan 8.150 nan 0.000 0.443 543 H N -0.248 118.793 119.070 -0.049 0.000 2.387 543 H HA -0.016 4.518 4.556 -0.037 0.000 0.299 543 H C 2.541 177.849 175.328 -0.033 0.000 1.090 543 H CA 1.354 57.383 56.048 -0.031 0.000 1.332 543 H CB -0.572 29.175 29.762 -0.025 0.000 1.386 543 H HN 0.522 nan 8.280 nan 0.000 0.516 544 A N 1.451 124.307 122.820 0.061 0.000 1.873 544 A HA -0.155 4.143 4.320 -0.038 0.000 0.215 544 A C 2.396 179.987 177.584 0.010 0.000 1.186 544 A CA 1.369 53.415 52.037 0.016 0.000 0.616 544 A CB -0.272 18.710 19.000 -0.030 0.000 0.823 544 A HN 0.292 nan 8.150 nan 0.000 0.442 545 K N -0.580 119.816 120.400 -0.006 0.000 2.044 545 K HA -0.231 4.066 4.320 -0.038 0.000 0.210 545 K C 2.158 178.766 176.600 0.013 0.000 1.049 545 K CA 1.757 58.042 56.287 -0.003 0.000 0.927 545 K CB -0.207 32.283 32.500 -0.016 0.000 0.713 545 K HN 0.704 nan 8.250 nan 0.000 0.443 546 E N 0.197 120.411 120.200 0.023 0.000 2.085 546 E HA -0.171 4.156 4.350 -0.038 0.000 0.194 546 E C 1.652 178.279 176.600 0.044 0.000 0.994 546 E CA 1.632 58.054 56.400 0.036 0.000 0.801 546 E CB 0.126 29.860 29.700 0.055 0.000 0.743 546 E HN 0.230 nan 8.360 nan 0.000 0.453 547 T N 1.273 115.856 114.554 0.049 0.000 2.777 547 T HA -0.089 4.238 4.350 -0.038 0.000 0.266 547 T C 1.898 176.625 174.700 0.046 0.000 1.040 547 T CA 0.935 63.064 62.100 0.048 0.000 1.141 547 T CB -0.139 68.755 68.868 0.043 0.000 0.868 547 T HN 0.145 nan 8.240 nan 0.000 0.444 548 L N 0.339 121.581 121.223 0.031 0.000 2.046 548 L HA -0.028 4.290 4.340 -0.038 0.000 0.208 548 L C 2.421 179.306 176.870 0.026 0.000 1.077 548 L CA 1.255 56.109 54.840 0.024 0.000 0.747 548 L CB -0.572 41.495 42.059 0.013 0.000 0.896 548 L HN 0.259 nan 8.230 nan 0.000 0.432 549 I N -0.156 120.430 120.570 0.026 0.000 2.361 549 I HA -0.240 3.908 4.170 -0.038 0.000 0.251 549 I C 2.563 178.702 176.117 0.036 0.000 1.133 549 I CA 1.061 62.376 61.300 0.025 0.000 1.413 549 I CB -0.361 37.652 38.000 0.021 0.000 1.073 549 I HN 0.189 nan 8.210 nan 0.000 0.424 550 A N -0.395 122.455 122.820 0.050 0.000 2.123 550 A HA 0.050 4.348 4.320 -0.038 0.000 0.214 550 A C 2.185 179.829 177.584 0.101 0.000 1.152 550 A CA 0.794 52.875 52.037 0.073 0.000 0.728 550 A CB -0.124 18.922 19.000 0.077 0.000 0.814 550 A HN 0.250 nan 8.150 nan 0.000 0.464 551 V N -0.866 119.094 119.914 0.077 0.000 3.523 551 V HA 0.165 4.263 4.120 -0.038 0.000 0.255 551 V C 0.525 176.618 176.094 -0.001 0.000 1.226 551 V CA 0.679 63.018 62.300 0.065 0.000 1.092 551 V CB 0.149 32.021 31.823 0.082 0.000 0.817 551 V HN 0.537 nan 8.190 nan 0.000 0.458 552 E N -0.017 120.186 120.200 0.005 0.000 2.446 552 E HA 0.541 4.869 4.350 -0.038 0.000 0.276 552 E C -1.246 175.353 176.600 -0.002 0.000 0.969 552 E CA -0.643 55.752 56.400 -0.009 0.000 0.800 552 E CB 2.227 31.922 29.700 -0.009 0.000 1.341 552 E HN 0.512 nan 8.360 nan 0.000 0.460 553 N N -0.975 117.721 118.700 -0.007 0.000 2.732 553 N HA 0.646 5.364 4.740 -0.038 0.000 0.259 553 N C 0.351 175.859 175.510 -0.003 0.000 1.402 553 N CA -0.316 52.733 53.050 -0.002 0.000 0.829 553 N CB 1.152 39.638 38.487 -0.001 0.000 1.495 553 N HN 0.653 nan 8.380 nan 0.000 0.511 554 G N 0.462 109.261 108.800 -0.001 0.000 2.611 554 G HA2 -0.364 3.574 3.960 -0.038 0.000 0.301 554 G HA3 -0.364 3.574 3.960 -0.038 0.000 0.301 554 G C -0.235 174.665 174.900 -0.001 0.000 1.233 554 G CA 0.881 45.981 45.100 -0.001 0.000 0.993 554 G HN 1.142 nan 8.290 nan 0.000 0.553 562 S N 0.202 115.912 115.700 0.017 0.000 2.383 562 S HA -0.100 4.347 4.470 -0.038 0.000 0.227 562 S C 1.893 176.510 174.600 0.028 0.000 1.026 562 S CA 1.711 59.925 58.200 0.023 0.000 0.981 562 S CB 0.023 63.234 63.200 0.019 0.000 0.818 562 S HN 0.341 nan 8.310 nan 0.000 0.472 563 S N 1.758 117.472 115.700 0.023 0.000 2.382 563 S HA -0.055 4.393 4.470 -0.038 0.000 0.228 563 S C 1.798 176.417 174.600 0.032 0.000 1.027 563 S CA 0.941 59.156 58.200 0.026 0.000 0.991 563 S CB -0.406 62.804 63.200 0.017 0.000 0.823 563 S HN 0.354 nan 8.310 nan 0.000 0.469 564 L N 2.104 123.343 121.223 0.026 0.000 2.056 564 L HA 0.067 4.384 4.340 -0.038 0.000 0.207 564 L C 2.335 179.235 176.870 0.051 0.000 1.078 564 L CA 1.659 56.514 54.840 0.026 0.000 0.749 564 L CB -0.619 41.444 42.059 0.007 0.000 0.901 564 L HN 0.087 nan 8.230 nan 0.000 0.433 565 R N 0.164 120.694 120.500 0.051 0.000 2.091 565 R HA -0.191 4.126 4.340 -0.038 0.000 0.238 565 R C 2.258 178.616 176.300 0.096 0.000 1.136 565 R CA 1.789 57.931 56.100 0.069 0.000 0.959 565 R CB -0.198 30.132 30.300 0.050 0.000 0.856 565 R HN 0.444 nan 8.270 nan 0.000 0.437 566 K N 0.131 120.580 120.400 0.082 0.000 2.097 566 K HA -0.092 4.205 4.320 -0.038 0.000 0.206 566 K C 2.100 178.778 176.600 0.130 0.000 1.049 566 K CA 1.142 57.486 56.287 0.096 0.000 0.933 566 K CB -0.082 32.460 32.500 0.070 0.000 0.717 566 K HN 0.208 nan 8.250 nan 0.000 0.442 567 L N -0.186 121.108 121.223 0.118 0.000 2.395 567 L HA -0.074 4.243 4.340 -0.038 0.000 0.218 567 L C 2.034 179.052 176.870 0.247 0.000 1.130 567 L CA 0.789 55.708 54.840 0.131 0.000 0.826 567 L CB 0.091 42.200 42.059 0.082 0.000 0.941 567 L HN 0.144 nan 8.230 nan 0.000 0.451 568 T N -1.396 113.322 114.554 0.274 0.000 2.985 568 T HA 0.146 4.473 4.350 -0.038 0.000 0.254 568 T C 0.892 175.885 174.700 0.489 0.000 1.021 568 T CA -0.374 61.991 62.100 0.441 0.000 0.957 568 T CB 0.230 69.246 68.868 0.247 0.000 1.047 568 T HN 0.071 nan 8.240 nan 0.000 0.511 569 R N 3.113 123.811 120.500 0.329 0.000 2.522 569 R HA 0.228 4.545 4.340 -0.038 0.000 0.284 569 R C 0.005 176.510 176.300 0.341 0.000 1.032 569 R CA 0.418 56.673 56.100 0.258 0.000 1.049 569 R CB 0.101 30.496 30.300 0.158 0.000 0.956 569 R HN 0.598 nan 8.270 nan 0.000 0.422 570 H N -1.018 118.104 119.070 0.087 0.000 2.917 570 H HA 0.148 4.681 4.556 -0.037 0.000 0.299 570 H C -1.403 173.924 175.328 -0.002 0.000 1.418 570 H CA -0.862 55.194 56.048 0.013 0.000 1.138 570 H CB 0.879 30.647 29.762 0.009 0.000 1.830 570 H HN 0.300 nan 8.280 nan 0.000 0.514 571 T N 4.859 119.387 114.554 -0.044 0.000 2.739 571 T HA 0.262 4.590 4.350 -0.038 0.000 0.298 571 T C -2.171 172.478 174.700 -0.085 0.000 0.929 571 T CA -0.861 61.178 62.100 -0.102 0.000 1.014 571 T CB 0.482 69.327 68.868 -0.038 0.000 0.914 571 T HN 0.321 nan 8.240 nan 0.000 0.509 572 P HA 0.208 nan 4.420 nan 0.000 0.269 572 P C -0.415 176.893 177.300 0.015 0.000 1.215 572 P CA -0.418 62.631 63.100 -0.085 0.000 0.780 572 P CB 0.889 32.516 31.700 -0.122 0.000 0.898 573 L N 1.608 122.869 121.223 0.064 0.000 2.399 573 L HA 0.351 4.668 4.340 -0.038 0.000 0.265 573 L C 1.035 177.927 176.870 0.036 0.000 1.089 573 L CA -0.784 54.084 54.840 0.046 0.000 0.802 573 L CB 0.250 42.344 42.059 0.058 0.000 1.180 573 L HN 0.353 nan 8.230 nan 0.000 0.454 574 N N 0.666 119.382 118.700 0.027 0.000 2.469 574 N HA 0.134 4.851 4.740 -0.038 0.000 0.239 574 N C 0.356 175.885 175.510 0.033 0.000 1.053 574 N CA -0.408 52.657 53.050 0.025 0.000 0.937 574 N CB 1.342 39.839 38.487 0.016 0.000 1.163 574 N HN 0.472 nan 8.380 nan 0.000 0.509 575 V N 2.408 122.347 119.914 0.042 0.000 3.406 575 V HA 0.102 4.199 4.120 -0.038 0.000 0.263 575 V C 1.857 177.981 176.094 0.050 0.000 1.172 575 V CA 0.608 62.939 62.300 0.052 0.000 1.140 575 V CB -0.702 31.161 31.823 0.066 0.000 0.784 575 V HN 0.532 nan 8.190 nan 0.000 0.467 576 I N 0.989 121.585 120.570 0.042 0.000 2.142 576 I HA -0.075 4.072 4.170 -0.038 0.000 0.240 576 I C 0.003 176.143 176.117 0.038 0.000 1.078 576 I CA 1.790 63.116 61.300 0.043 0.000 1.343 576 I CB -1.291 36.731 38.000 0.036 0.000 1.046 576 I HN 0.360 nan 8.210 nan 0.000 0.405 577 P HA -0.122 nan 4.420 nan 0.000 0.221 577 P C 1.250 178.561 177.300 0.019 0.000 1.150 577 P CA 1.328 64.441 63.100 0.021 0.000 0.800 577 P CB -0.043 31.664 31.700 0.013 0.000 0.787 578 K N 0.155 120.568 120.400 0.023 0.000 2.097 578 K HA -0.106 4.191 4.320 -0.038 0.000 0.206 578 K C 1.964 178.582 176.600 0.031 0.000 1.049 578 K CA 1.292 57.590 56.287 0.018 0.000 0.933 578 K CB -0.220 32.296 32.500 0.025 0.000 0.717 578 K HN 0.164 nan 8.250 nan 0.000 0.442 579 K N 0.602 121.036 120.400 0.056 0.000 2.155 579 K HA -0.064 4.233 4.320 -0.038 0.000 0.203 579 K C 2.140 178.779 176.600 0.066 0.000 1.052 579 K CA 0.945 57.280 56.287 0.080 0.000 0.948 579 K CB 0.022 32.580 32.500 0.097 0.000 0.728 579 K HN 0.091 nan 8.250 nan 0.000 0.448 580 R N 0.756 121.284 120.500 0.048 0.000 2.092 580 R HA -0.130 4.187 4.340 -0.038 0.000 0.231 580 R C 2.223 178.535 176.300 0.020 0.000 1.119 580 R CA 1.240 57.362 56.100 0.038 0.000 0.970 580 R CB -0.072 30.247 30.300 0.031 0.000 0.864 580 R HN 0.293 nan 8.270 nan 0.000 0.440 581 E N 1.041 121.244 120.200 0.006 0.000 2.047 581 E HA -0.159 4.168 4.350 -0.038 0.000 0.191 581 E C 1.928 178.508 176.600 -0.034 0.000 0.987 581 E CA 0.922 57.311 56.400 -0.020 0.000 0.799 581 E CB 0.015 29.694 29.700 -0.035 0.000 0.752 581 E HN 0.224 nan 8.360 nan 0.000 0.449 582 I N 1.026 121.581 120.570 -0.025 0.000 2.118 582 I HA -0.334 3.814 4.170 -0.038 0.000 0.241 582 I C 2.536 178.671 176.117 0.030 0.000 1.070 582 I CA 1.357 62.641 61.300 -0.027 0.000 1.327 582 I CB -0.333 37.709 38.000 0.070 0.000 1.034 582 I HN 0.194 nan 8.210 nan 0.000 0.405 583 A N 0.482 123.338 122.820 0.059 0.000 1.933 583 A HA -0.162 4.136 4.320 -0.038 0.000 0.218 583 A C 2.543 180.149 177.584 0.037 0.000 1.175 583 A CA 1.779 53.858 52.037 0.069 0.000 0.628 583 A CB -0.903 18.141 19.000 0.074 0.000 0.814 583 A HN 0.450 nan 8.150 nan 0.000 0.444 584 A N -0.132 122.696 122.820 0.014 0.000 1.892 584 A HA -0.245 4.052 4.320 -0.038 0.000 0.218 584 A C 2.157 179.736 177.584 -0.008 0.000 1.188 584 A CA 2.216 54.252 52.037 -0.002 0.000 0.631 584 A CB -0.479 18.513 19.000 -0.013 0.000 0.822 584 A HN 0.558 nan 8.150 nan 0.000 0.447 585 K N -0.598 119.790 120.400 -0.020 0.000 2.103 585 K HA 0.014 4.312 4.320 -0.038 0.000 0.204 585 K C 1.825 178.422 176.600 -0.004 0.000 1.052 585 K CA 1.089 57.358 56.287 -0.030 0.000 0.945 585 K CB -0.267 32.190 32.500 -0.072 0.000 0.722 585 K HN 0.515 nan 8.250 nan 0.000 0.443 586 I N 1.122 121.708 120.570 0.028 0.000 2.163 586 I HA -0.313 3.834 4.170 -0.038 0.000 0.243 586 I C 2.039 178.188 176.117 0.052 0.000 1.085 586 I CA 1.248 62.587 61.300 0.065 0.000 1.347 586 I CB -0.159 37.911 38.000 0.117 0.000 1.044 586 I HN 0.168 nan 8.210 nan 0.000 0.408 587 L N 0.128 121.373 121.223 0.037 0.000 2.217 587 L HA -0.178 4.139 4.340 -0.038 0.000 0.211 587 L C 2.508 179.382 176.870 0.008 0.000 1.107 587 L CA 0.895 55.748 54.840 0.022 0.000 0.783 587 L CB -0.432 41.632 42.059 0.007 0.000 0.919 587 L HN 0.229 nan 8.230 nan 0.000 0.442 588 E N 0.612 120.814 120.200 0.003 0.000 2.047 588 E HA -0.212 4.115 4.350 -0.038 0.000 0.191 588 E C 1.562 178.163 176.600 0.002 0.000 0.987 588 E CA 1.557 57.954 56.400 -0.005 0.000 0.799 588 E CB 0.019 29.712 29.700 -0.013 0.000 0.752 588 E HN 0.330 nan 8.360 nan 0.000 0.449 589 D N 0.395 120.801 120.400 0.009 0.000 2.323 589 D HA -0.051 4.567 4.640 -0.038 0.000 0.209 589 D C -0.137 176.183 176.300 0.034 0.000 0.973 589 D CA 0.613 54.623 54.000 0.017 0.000 0.874 589 D CB -0.044 40.764 40.800 0.014 0.000 0.930 589 D HN 0.328 nan 8.370 nan 0.000 0.521 590 E N 0.335 120.559 120.200 0.040 0.000 2.360 590 E HA -0.270 4.057 4.350 -0.038 0.000 0.238 590 E C 0.075 176.724 176.600 0.081 0.000 1.186 590 E CA 0.483 56.917 56.400 0.056 0.000 0.719 590 E CB -1.165 28.561 29.700 0.042 0.000 1.236 590 E HN 0.519 nan 8.360 nan 0.000 0.386 591 R N -1.142 119.417 120.500 0.098 0.000 2.741 591 R HA 0.330 4.647 4.340 -0.038 0.000 0.276 591 R C -0.995 175.413 176.300 0.179 0.000 1.028 591 R CA -1.031 55.154 56.100 0.142 0.000 0.865 591 R CB 0.465 30.842 30.300 0.129 0.000 1.268 591 R HN 0.023 nan 8.270 nan 0.000 0.475 592 Y N 1.339 121.702 120.300 0.105 0.000 2.526 592 Y HA 0.341 4.874 4.550 -0.027 0.000 0.330 592 Y C -0.542 175.441 175.900 0.138 0.000 1.156 592 Y CA 1.255 59.431 58.100 0.126 0.000 1.419 592 Y CB 1.121 39.645 38.460 0.108 0.000 1.250 592 Y HN 0.772 nan 8.280 nan 0.000 0.540 593 T N 5.397 119.640 114.554 -0.518 0.000 2.864 593 T HA 0.678 5.005 4.350 -0.038 0.000 0.299 593 T C -1.868 172.608 174.700 -0.374 0.000 1.166 593 T CA -0.539 61.363 62.100 -0.331 0.000 1.007 593 T CB 1.186 69.986 68.868 -0.112 0.000 1.219 593 T HN 0.645 nan 8.240 nan 0.000 0.506 594 V N 0.000 119.802 119.914 -0.187 0.000 2.409 594 V HA 0.000 4.097 4.120 -0.038 0.000 0.244 594 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 594 V CB 0.000 31.860 31.823 0.061 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556