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 3fok_1_E DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.005 0.000 1.155 3 P CA 0.000 63.103 63.100 0.005 0.000 0.800 3 P CB 0.000 31.700 31.700 0.000 0.000 0.726 4 P HA 0.177 nan 4.420 nan 0.000 0.268 4 P C 0.959 178.253 177.300 -0.011 0.000 1.205 4 P CA -0.364 62.745 63.100 0.015 0.000 0.771 4 P CB 1.168 32.893 31.700 0.041 0.000 0.858 5 I N 1.452 122.011 120.570 -0.018 0.000 2.493 5 I HA -0.081 4.089 4.170 0.000 0.000 0.254 5 I C 1.252 177.317 176.117 -0.087 0.000 1.160 5 I CA 1.007 62.282 61.300 -0.042 0.000 1.445 5 I CB -0.477 37.501 38.000 -0.037 0.000 1.086 5 I HN 0.331 nan 8.210 nan 0.000 0.433 6 I N 1.531 122.029 120.570 -0.120 0.000 2.371 6 I HA 0.095 4.265 4.170 0.000 0.000 0.282 6 I C 0.692 176.667 176.117 -0.238 0.000 1.031 6 I CA -0.473 60.659 61.300 -0.281 0.000 1.180 6 I CB 0.992 38.644 38.000 -0.580 0.000 1.336 6 I HN 0.006 nan 8.210 nan 0.000 0.467 7 S N 6.849 122.453 115.700 -0.161 0.000 2.559 7 S HA 0.122 4.592 4.470 0.000 0.000 0.282 7 S C -1.339 173.232 174.600 -0.048 0.000 1.336 7 S CA -0.798 57.357 58.200 -0.075 0.000 1.037 7 S CB 0.275 63.441 63.200 -0.057 0.000 0.853 7 S HN 0.485 nan 8.310 nan 0.000 0.523 8 P HA -0.056 nan 4.420 nan 0.000 0.225 8 P C 0.670 178.031 177.300 0.101 0.000 1.148 8 P CA 1.004 64.188 63.100 0.140 0.000 0.779 8 P CB 0.018 31.771 31.700 0.088 0.000 0.780 9 E N -0.232 119.989 120.200 0.034 0.000 2.152 9 E HA -0.060 4.290 4.350 0.000 0.000 0.192 9 E C 2.278 178.887 176.600 0.016 0.000 0.983 9 E CA 1.013 57.428 56.400 0.025 0.000 0.818 9 E CB -0.693 29.010 29.700 0.005 0.000 0.758 9 E HN 0.161 nan 8.360 nan 0.000 0.467 10 S N -0.073 115.598 115.700 -0.047 0.000 2.383 10 S HA -0.064 4.406 4.470 0.000 0.000 0.227 10 S C 1.416 175.992 174.600 -0.038 0.000 1.026 10 S CA 0.674 58.813 58.200 -0.102 0.000 0.981 10 S CB -0.201 62.858 63.200 -0.235 0.000 0.818 10 S HN 0.167 nan 8.310 nan 0.000 0.472 11 F N 1.875 121.870 119.950 0.075 0.000 2.113 11 F HA -0.026 4.501 4.527 0.000 0.000 0.297 11 F C 2.471 178.338 175.800 0.110 0.000 1.103 11 F CA 1.167 59.250 58.000 0.138 0.000 1.248 11 F CB -0.952 38.176 39.000 0.214 0.000 0.999 11 F HN 0.151 nan 8.300 nan 0.000 0.475 12 E N 0.708 121.062 120.200 0.256 0.000 2.070 12 E HA -0.237 4.113 4.350 0.000 0.000 0.197 12 E C 2.170 178.842 176.600 0.119 0.000 1.004 12 E CA 1.715 58.204 56.400 0.149 0.000 0.805 12 E CB -0.549 29.205 29.700 0.090 0.000 0.744 12 E HN 0.237 nan 8.360 nan 0.000 0.451 13 A N 0.485 123.362 122.820 0.094 0.000 1.883 13 A HA -0.146 4.174 4.320 0.000 0.000 0.217 13 A C 2.247 179.879 177.584 0.080 0.000 1.186 13 A CA 1.661 53.736 52.037 0.064 0.000 0.624 13 A CB -0.967 18.054 19.000 0.034 0.000 0.822 13 A HN 0.415 nan 8.150 nan 0.000 0.444 14 L N -0.015 121.276 121.223 0.113 0.000 1.970 14 L HA -0.194 4.147 4.340 0.000 0.000 0.212 14 L C 2.454 179.396 176.870 0.121 0.000 1.071 14 L CA 2.292 57.205 54.840 0.123 0.000 0.751 14 L CB -0.767 41.408 42.059 0.193 0.000 0.889 14 L HN 0.378 nan 8.230 nan 0.000 0.432 15 R N -0.578 120.016 120.500 0.157 0.000 2.094 15 R HA -0.166 4.174 4.340 0.000 0.000 0.239 15 R C 1.555 177.905 176.300 0.084 0.000 1.137 15 R CA 1.257 57.431 56.100 0.123 0.000 0.943 15 R CB -0.509 29.876 30.300 0.142 0.000 0.850 15 R HN 0.386 nan 8.270 nan 0.000 0.433 19 A N 1.002 123.844 122.820 0.035 0.000 1.874 19 A HA 0.215 4.535 4.320 0.000 0.000 0.214 19 A C 2.015 179.614 177.584 0.025 0.000 1.189 19 A CA 1.791 53.845 52.037 0.029 0.000 0.615 19 A CB -0.371 18.648 19.000 0.031 0.000 0.830 19 A HN 0.359 nan 8.150 nan 0.000 0.443 20 A N -0.608 122.228 122.820 0.027 0.000 1.862 20 A HA 0.142 4.463 4.320 0.000 0.000 0.211 20 A C 1.222 178.820 177.584 0.022 0.000 1.220 20 A CA 0.703 52.754 52.037 0.023 0.000 0.616 20 A CB -0.104 18.910 19.000 0.023 0.000 0.878 20 A HN 0.435 nan 8.150 nan 0.000 0.453 21 E N 0.691 120.906 120.200 0.025 0.000 2.674 21 E HA 0.141 4.491 4.350 0.000 0.000 0.240 21 E C -1.728 174.889 176.600 0.028 0.000 1.213 21 E CA -1.538 54.877 56.400 0.025 0.000 1.357 21 E CB 0.468 30.183 29.700 0.025 0.000 1.467 21 E HN 0.493 nan 8.360 nan 0.000 0.448 22 P HA -0.166 nan 4.420 nan 0.000 0.221 22 P C 0.810 178.130 177.300 0.033 0.000 1.145 22 P CA 0.961 64.079 63.100 0.030 0.000 0.795 22 P CB -0.138 31.576 31.700 0.024 0.000 0.775 26 A N 0.198 123.097 122.820 0.131 0.000 1.933 26 A HA -0.220 4.100 4.320 0.000 0.000 0.218 26 A C 1.878 179.544 177.584 0.136 0.000 1.175 26 A CA 2.477 54.588 52.037 0.124 0.000 0.628 26 A CB -0.360 18.666 19.000 0.043 0.000 0.814 26 A HN 0.700 nan 8.150 nan 0.000 0.444 27 E N -0.423 119.835 120.200 0.097 0.000 2.051 27 E HA -0.191 4.159 4.350 0.000 0.000 0.192 27 E C 2.273 178.932 176.600 0.098 0.000 0.991 27 E CA 1.132 57.580 56.400 0.080 0.000 0.799 27 E CB -0.084 29.648 29.700 0.053 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.714 119.845 120.500 0.097 0.000 2.152 28 R HA -0.121 4.219 4.340 0.000 0.000 0.232 28 R C 2.151 178.514 176.300 0.104 0.000 1.117 28 R CA 1.053 57.196 56.100 0.072 0.000 0.981 28 R CB -0.245 30.077 30.300 0.037 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.649 121.610 119.950 0.018 0.000 2.146 29 F HA -0.123 4.404 4.527 0.000 0.000 0.298 29 F C 1.671 177.480 175.800 0.015 0.000 1.096 29 F CA 1.511 59.523 58.000 0.021 0.000 1.275 29 F CB 0.089 39.108 39.000 0.033 0.000 1.008 29 F HN -0.178 nan 8.300 nan 0.000 0.480 30 K N -0.595 119.981 120.400 0.294 0.000 2.296 30 K HA -0.073 4.247 4.320 0.000 0.000 0.200 30 K C 1.700 178.366 176.600 0.110 0.000 1.048 30 K CA 0.755 57.143 56.287 0.169 0.000 0.966 30 K CB -0.156 32.398 32.500 0.089 0.000 0.754 30 K HN 0.365 nan 8.250 nan 0.000 0.466 31 Q N 0.787 120.641 119.800 0.091 0.000 2.444 31 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 31 Q C 0.217 176.240 176.000 0.040 0.000 0.948 31 Q CA -0.073 55.762 55.803 0.052 0.000 0.946 31 Q CB 0.271 29.032 28.738 0.039 0.000 1.027 31 Q HN 0.145 nan 8.270 nan 0.000 0.513 32 R N 1.651 122.182 120.500 0.052 0.000 2.585 32 R HA 0.002 4.343 4.340 0.000 0.000 0.275 32 R C -0.506 175.808 176.300 0.022 0.000 1.018 32 R CA -0.001 56.110 56.100 0.019 0.000 1.072 32 R CB 0.524 30.831 30.300 0.012 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.358 124.860 120.500 0.004 0.000 2.296 33 R HA 0.075 4.415 4.340 0.000 0.000 0.323 33 R C -0.201 176.105 176.300 0.010 0.000 1.067 33 R CA 0.094 56.199 56.100 0.007 0.000 0.946 33 R CB 0.794 31.095 30.300 0.000 0.000 0.991 33 R HN 0.552 nan 8.270 nan 0.000 0.448 34 K N 3.016 123.428 120.400 0.019 0.000 2.090 34 K HA 0.394 4.714 4.320 0.000 0.000 0.249 34 K C 0.316 176.926 176.600 0.017 0.000 0.995 34 K CA -0.637 55.663 56.287 0.021 0.000 0.914 34 K CB 1.254 33.771 32.500 0.028 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.380 120.132 120.500 0.019 0.000 2.855 35 R HA 0.360 4.700 4.340 0.000 0.000 0.266 35 R C -0.844 175.470 176.300 0.024 0.000 1.034 35 R CA -1.117 54.995 56.100 0.020 0.000 0.944 35 R CB 0.733 31.046 30.300 0.021 0.000 1.219 35 R HN 0.274 nan 8.270 nan 0.000 0.474 36 E N 0.926 121.142 120.200 0.026 0.000 2.404 36 E HA -0.024 4.327 4.350 0.000 0.000 0.261 36 E C 0.642 177.268 176.600 0.043 0.000 1.074 36 E CA -0.085 56.334 56.400 0.032 0.000 0.917 36 E CB 1.054 30.774 29.700 0.033 0.000 0.965 36 E HN 0.565 nan 8.360 nan 0.000 0.433 37 L N 1.912 123.162 121.223 0.046 0.000 1.976 37 L HA -0.082 4.259 4.340 0.000 0.000 0.209 37 L C 0.702 177.633 176.870 0.101 0.000 1.071 37 L CA 1.312 56.188 54.840 0.060 0.000 0.746 37 L CB 0.084 42.165 42.059 0.036 0.000 0.890 37 L HN 0.355 nan 8.230 nan 0.000 0.432 38 L N -0.295 120.997 121.223 0.116 0.000 2.289 38 L HA 0.359 4.699 4.340 0.000 0.000 0.285 38 L C 0.681 177.602 176.870 0.086 0.000 1.049 38 L CA -0.547 54.375 54.840 0.136 0.000 0.804 38 L CB 1.333 43.491 42.059 0.165 0.000 1.195 38 L HN 0.059 nan 8.230 nan 0.000 0.428 39 G N 1.275 110.119 108.800 0.074 0.000 2.494 39 G HA2 0.133 4.093 3.960 0.000 0.000 0.270 39 G HA3 0.133 4.093 3.960 0.000 0.000 0.270 39 G C 0.486 175.390 174.900 0.007 0.000 1.423 39 G CA -0.182 44.929 45.100 0.018 0.000 1.055 39 G HN 0.694 nan 8.290 nan 0.000 0.536 40 E N 0.177 120.362 120.200 -0.025 0.000 2.110 40 E HA -0.078 4.272 4.350 0.000 0.000 0.193 40 E C 1.966 178.558 176.600 -0.014 0.000 0.988 40 E CA 1.452 57.841 56.400 -0.018 0.000 0.804 40 E CB 0.030 29.713 29.700 -0.028 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.940 119.438 120.400 -0.035 0.000 2.340 41 D HA 0.041 4.681 4.640 0.000 0.000 0.220 41 D C 1.193 177.520 176.300 0.044 0.000 1.039 41 D CA 0.706 54.703 54.000 -0.005 0.000 0.866 41 D CB -0.133 40.651 40.800 -0.027 0.000 0.913 41 D HN 0.200 nan 8.370 nan 0.000 0.523 42 G N 0.348 109.183 108.800 0.058 0.000 2.180 42 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 42 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 42 G C 0.256 175.254 174.900 0.164 0.000 0.989 42 G CA 0.737 45.898 45.100 0.102 0.000 0.692 42 G HN 0.442 nan 8.290 nan 0.000 0.526 43 K N -1.109 119.416 120.400 0.207 0.000 2.139 43 K HA 0.887 5.207 4.320 0.000 0.000 0.243 43 K C -0.350 176.476 176.600 0.376 0.000 0.983 43 K CA -0.882 55.576 56.287 0.285 0.000 0.890 43 K CB 1.576 34.277 32.500 0.335 0.000 1.090 43 K HN 0.181 nan 8.250 nan 0.000 0.445 44 L N 1.866 123.253 121.223 0.273 0.000 2.431 44 L HA 0.561 4.901 4.340 0.000 0.000 0.266 44 L C -1.901 175.059 176.870 0.149 0.000 0.978 44 L CA -0.552 54.420 54.840 0.219 0.000 0.822 44 L CB 1.537 43.702 42.059 0.177 0.000 1.310 44 L HN 0.516 nan 8.230 nan 0.000 0.409 45 F N 6.272 126.162 119.950 -0.100 0.000 2.553 45 F HA 0.692 5.219 4.527 0.000 0.000 0.335 45 F C -1.380 174.362 175.800 -0.097 0.000 1.148 45 F CA -1.321 56.591 58.000 -0.146 0.000 0.963 45 F CB 0.942 39.798 39.000 -0.240 0.000 1.217 45 F HN 0.279 nan 8.300 nan 0.000 0.441 46 I N 6.376 126.844 120.570 -0.170 0.000 2.509 46 I HA 0.438 4.608 4.170 0.000 0.000 0.293 46 I C -0.928 174.990 176.117 -0.332 0.000 1.020 46 I CA -1.237 59.866 61.300 -0.328 0.000 1.088 46 I CB 2.246 40.108 38.000 -0.229 0.000 1.267 46 I HN 0.221 nan 8.210 nan 0.000 0.430 47 V N 5.009 124.710 119.914 -0.355 0.000 2.407 47 V HA 0.600 4.720 4.120 0.000 0.000 0.278 47 V C 0.443 176.491 176.094 -0.077 0.000 1.037 47 V CA -0.552 61.632 62.300 -0.193 0.000 0.900 47 V CB 1.234 32.939 31.823 -0.197 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.793 126.620 122.820 0.012 0.000 2.306 48 A HA 0.861 5.181 4.320 0.000 0.000 0.314 48 A C 0.430 178.131 177.584 0.195 0.000 1.164 48 A CA 0.019 52.092 52.037 0.061 0.000 0.822 48 A CB 1.308 20.337 19.000 0.048 0.000 1.130 48 A HN 1.591 nan 8.150 nan 0.000 0.496 49 A N 2.189 125.104 122.820 0.157 0.000 2.958 49 A HA 0.424 4.744 4.320 0.000 0.000 0.214 49 A C -0.002 177.687 177.584 0.176 0.000 0.902 49 A CA 0.283 52.473 52.037 0.255 0.000 1.136 49 A CB 0.001 19.101 19.000 0.167 0.000 1.250 49 A HN 0.755 nan 8.150 nan 0.000 0.497 50 D N -1.390 119.016 120.400 0.010 0.000 2.368 50 D HA 0.057 4.697 4.640 0.000 0.000 0.218 50 D C 0.719 176.958 176.300 -0.101 0.000 1.112 50 D CA 0.134 54.100 54.000 -0.057 0.000 0.834 50 D CB -0.472 40.270 40.800 -0.097 0.000 0.953 50 D HN 0.528 nan 8.370 nan 0.000 0.505 51 H N 0.960 120.028 119.070 -0.004 0.000 2.333 51 H HA 0.050 4.606 4.556 0.000 0.000 0.302 51 H C -0.754 174.557 175.328 -0.029 0.000 1.075 51 H CA 1.261 57.297 56.048 -0.021 0.000 1.348 51 H CB -1.772 27.970 29.762 -0.033 0.000 1.393 51 H HN 0.245 nan 8.280 nan 0.000 0.509 52 P HA -0.226 nan 4.420 nan 0.000 0.215 52 P C 1.460 178.772 177.300 0.021 0.000 1.163 52 P CA 2.222 65.347 63.100 0.041 0.000 0.894 52 P CB -0.176 31.542 31.700 0.031 0.000 0.791 53 A N -0.709 122.120 122.820 0.015 0.000 2.131 53 A HA -0.201 4.119 4.320 0.000 0.000 0.220 53 A C 2.202 179.786 177.584 -0.000 0.000 1.158 53 A CA 1.320 53.357 52.037 0.000 0.000 0.665 53 A CB -1.101 17.893 19.000 -0.010 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.141 119.359 120.500 -0.000 0.000 2.359 54 R HA 0.243 4.584 4.340 0.000 0.000 0.231 54 R C 0.999 177.298 176.300 -0.001 0.000 0.913 54 R CA 0.690 56.786 56.100 -0.005 0.000 1.075 54 R CB -0.225 30.062 30.300 -0.023 0.000 1.087 54 R HN 0.659 nan 8.270 nan 0.000 0.515 55 G N -0.014 108.789 108.800 0.004 0.000 2.160 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 55 G C -0.161 174.732 174.900 -0.012 0.000 1.022 55 G CA 0.199 45.297 45.100 -0.004 0.000 0.741 55 G HN 0.445 nan 8.290 nan 0.000 0.508 56 A N 0.287 123.107 122.820 -0.000 0.000 2.536 56 A HA 0.717 5.037 4.320 0.000 0.000 0.329 56 A C 0.907 178.475 177.584 -0.027 0.000 1.321 56 A CA -0.481 51.552 52.037 -0.007 0.000 0.804 56 A CB 0.311 19.324 19.000 0.021 0.000 1.126 56 A HN 0.450 nan 8.150 nan 0.000 0.480 57 L N 0.951 122.137 121.223 -0.063 0.000 2.592 57 L HA 0.237 4.577 4.340 0.000 0.000 0.227 57 L C 1.435 178.203 176.870 -0.170 0.000 1.127 57 L CA 0.743 55.514 54.840 -0.115 0.000 0.884 57 L CB -1.669 40.336 42.059 -0.091 0.000 1.065 57 L HN 0.685 nan 8.230 nan 0.000 0.457 58 A N -0.304 122.436 122.820 -0.133 0.000 2.332 58 A HA 0.473 4.793 4.320 0.000 0.000 0.258 58 A C 1.059 178.540 177.584 -0.171 0.000 1.087 58 A CA 0.016 51.972 52.037 -0.135 0.000 0.802 58 A CB 1.295 20.243 19.000 -0.086 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N -0.004 119.823 119.914 -0.144 0.000 3.180 59 V HA 0.366 4.486 4.120 0.000 0.000 0.246 59 V C 1.313 177.371 176.094 -0.060 0.000 1.545 59 V CA 0.739 62.967 62.300 -0.119 0.000 1.138 59 V CB 0.475 32.213 31.823 -0.142 0.000 0.978 59 V HN 1.411 nan 8.190 nan 0.000 0.437 60 G N -0.377 108.392 108.800 -0.052 0.000 4.378 60 G HA2 0.055 4.015 3.960 0.000 0.000 0.191 60 G HA3 0.055 4.015 3.960 0.000 0.000 0.191 60 G C -0.566 174.316 174.900 -0.029 0.000 0.748 60 G CA 0.451 45.533 45.100 -0.030 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.849 121.224 120.400 -0.041 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.482 176.748 176.300 -0.058 0.000 1.080 61 D CA -0.545 53.432 54.000 -0.037 0.000 0.836 61 D CB 0.999 41.783 40.800 -0.027 0.000 1.125 61 D HN -0.091 nan 8.370 nan 0.000 0.525 62 N N 3.310 121.982 118.700 -0.046 0.000 2.038 62 N HA -0.172 4.568 4.740 0.000 0.000 0.192 62 N C 1.514 176.990 175.510 -0.056 0.000 1.080 62 N CA 1.448 54.468 53.050 -0.050 0.000 0.867 62 N CB -0.267 38.199 38.487 -0.036 0.000 1.055 62 N HN 0.714 nan 8.380 nan 0.000 0.430 63 E N 0.589 120.766 120.200 -0.039 0.000 2.017 63 E HA -0.207 4.144 4.350 0.000 0.000 0.220 63 E C 1.431 178.006 176.600 -0.042 0.000 1.032 63 E CA 1.653 58.032 56.400 -0.034 0.000 0.888 63 E CB -1.457 28.231 29.700 -0.020 0.000 0.801 63 E HN 0.479 nan 8.360 nan 0.000 0.503 64 T N 0.699 115.236 114.554 -0.029 0.000 2.560 64 T HA 0.297 4.647 4.350 0.000 0.000 0.354 64 T C 0.710 175.368 174.700 -0.070 0.000 1.051 64 T CA 1.428 63.514 62.100 -0.023 0.000 1.032 64 T CB -0.489 68.382 68.868 0.004 0.000 1.057 64 T HN 1.222 nan 8.240 nan 0.000 0.529 68 N N 0.301 119.029 118.700 0.046 0.000 2.439 68 N HA 0.328 5.068 4.740 0.000 0.000 0.243 68 N C 0.841 176.386 175.510 0.059 0.000 1.088 68 N CA -0.299 52.793 53.050 0.070 0.000 0.940 68 N CB 0.721 39.266 38.487 0.095 0.000 1.180 68 N HN 0.298 nan 8.380 nan 0.000 0.505 69 R N 3.356 123.843 120.500 -0.021 0.000 2.120 69 R HA -0.134 4.206 4.340 0.000 0.000 0.234 69 R C 0.638 176.823 176.300 -0.193 0.000 1.123 69 R CA 1.806 57.833 56.100 -0.122 0.000 0.975 69 R CB -0.466 29.688 30.300 -0.243 0.000 0.866 69 R HN 0.680 nan 8.270 nan 0.000 0.446 70 Y N 0.514 120.723 120.300 -0.152 0.000 2.242 70 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 70 Y C 2.068 177.942 175.900 -0.043 0.000 1.137 70 Y CA 1.820 59.730 58.100 -0.318 0.000 1.181 70 Y CB -0.056 38.060 38.460 -0.573 0.000 0.989 70 Y HN 0.226 nan 8.280 nan 0.000 0.527 71 E N -0.117 120.169 120.200 0.143 0.000 2.107 71 E HA -0.163 4.187 4.350 0.000 0.000 0.191 71 E C 2.175 178.835 176.600 0.099 0.000 0.982 71 E CA 0.696 57.173 56.400 0.128 0.000 0.809 71 E CB -0.279 29.493 29.700 0.119 0.000 0.756 71 E HN 0.430 nan 8.360 nan 0.000 0.459 72 L N 1.078 122.381 121.223 0.134 0.000 2.012 72 L HA -0.211 4.129 4.340 0.000 0.000 0.210 72 L C 2.323 179.246 176.870 0.089 0.000 1.073 72 L CA 1.213 56.146 54.840 0.155 0.000 0.748 72 L CB -0.137 42.029 42.059 0.178 0.000 0.891 72 L HN 0.201 nan 8.230 nan 0.000 0.431 73 L N -0.674 120.615 121.223 0.110 0.000 2.083 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.705 179.658 176.870 0.139 0.000 1.083 73 L CA 0.968 55.892 54.840 0.140 0.000 0.752 73 L CB -0.599 41.607 42.059 0.245 0.000 0.899 73 L HN 0.303 nan 8.230 nan 0.000 0.433 74 E N 0.633 120.944 120.200 0.185 0.000 2.031 74 E HA -0.098 4.253 4.350 0.000 0.000 0.193 74 E C 1.205 177.821 176.600 0.027 0.000 0.994 74 E CA 0.745 57.220 56.400 0.125 0.000 0.800 74 E CB 0.042 29.835 29.700 0.154 0.000 0.752 74 E HN 0.415 nan 8.360 nan 0.000 0.447 78 I N 1.186 121.745 120.570 -0.018 0.000 2.142 78 I HA -0.225 3.945 4.170 0.000 0.000 0.240 78 I C 2.960 179.072 176.117 -0.008 0.000 1.078 78 I CA 1.541 62.834 61.300 -0.012 0.000 1.343 78 I CB -0.340 37.653 38.000 -0.012 0.000 1.046 78 I HN 0.431 nan 8.210 nan 0.000 0.405 79 A N 1.051 123.862 122.820 -0.015 0.000 1.892 79 A HA -0.201 4.119 4.320 0.000 0.000 0.218 79 A C 2.281 179.842 177.584 -0.038 0.000 1.188 79 A CA 1.611 53.640 52.037 -0.014 0.000 0.631 79 A CB -1.024 17.955 19.000 -0.035 0.000 0.822 79 A HN 0.423 nan 8.150 nan 0.000 0.447 80 L N 0.541 121.732 121.223 -0.054 0.000 2.275 80 L HA -0.144 4.196 4.340 0.000 0.000 0.215 80 L C 2.773 179.624 176.870 -0.032 0.000 1.119 80 L CA 1.366 56.169 54.840 -0.061 0.000 0.790 80 L CB -0.383 41.638 42.059 -0.063 0.000 0.919 80 L HN 0.648 nan 8.230 nan 0.000 0.443 81 S N -1.343 114.346 115.700 -0.018 0.000 2.470 81 S HA 0.038 4.508 4.470 0.000 0.000 0.225 81 S C 1.075 175.682 174.600 0.013 0.000 1.006 81 S CA -0.253 57.943 58.200 -0.006 0.000 0.934 81 S CB -0.025 63.170 63.200 -0.009 0.000 0.778 81 S HN 0.176 nan 8.310 nan 0.000 0.517 82 R N 3.375 123.891 120.500 0.026 0.000 2.491 82 R HA 0.372 4.712 4.340 0.000 0.000 0.283 82 R C -2.622 173.722 176.300 0.073 0.000 1.072 82 R CA -2.496 53.636 56.100 0.053 0.000 1.048 82 R CB -0.840 29.508 30.300 0.080 0.000 0.983 82 R HN 0.333 nan 8.270 nan 0.000 0.450 83 P HA 0.033 nan 4.420 nan 0.000 0.268 83 P C 0.564 177.959 177.300 0.159 0.000 1.205 83 P CA 0.410 63.568 63.100 0.096 0.000 0.771 83 P CB 0.774 32.519 31.700 0.075 0.000 0.858 84 G N 1.575 110.503 108.800 0.214 0.000 2.259 84 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 84 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 84 G C 0.034 175.152 174.900 0.362 0.000 1.001 84 G CA 0.048 45.356 45.100 0.348 0.000 0.627 84 G HN 0.737 nan 8.290 nan 0.000 0.501 85 V N -0.455 119.578 119.914 0.199 0.000 2.389 85 V HA 0.593 4.713 4.120 0.000 0.000 0.264 85 V C 0.883 176.951 176.094 -0.043 0.000 1.049 85 V CA 0.216 62.473 62.300 -0.072 0.000 0.932 85 V CB 1.222 32.899 31.823 -0.243 0.000 1.011 85 V HN 0.164 nan 8.190 nan 0.000 0.475 86 D N 4.131 124.517 120.400 -0.023 0.000 2.277 86 D HA 0.233 4.873 4.640 0.000 0.000 0.208 86 D C 0.925 177.195 176.300 -0.050 0.000 0.962 86 D CA 1.678 55.694 54.000 0.026 0.000 0.865 86 D CB 0.918 41.782 40.800 0.108 0.000 0.939 86 D HN 0.898 nan 8.370 nan 0.000 0.510 87 G N -0.458 108.258 108.800 -0.141 0.000 2.428 87 G HA2 0.383 4.343 3.960 0.000 0.000 0.304 87 G HA3 0.383 4.343 3.960 0.000 0.000 0.304 87 G C -2.035 172.758 174.900 -0.177 0.000 1.303 87 G CA -0.275 44.747 45.100 -0.130 0.000 0.825 87 G HN 0.067 nan 8.290 nan 0.000 0.484 88 V N -0.506 119.331 119.914 -0.129 0.000 2.925 88 V HA 0.836 4.957 4.120 0.000 0.000 0.311 88 V C -1.581 174.459 176.094 -0.090 0.000 1.104 88 V CA -0.888 61.344 62.300 -0.114 0.000 0.954 88 V CB 1.846 33.622 31.823 -0.078 0.000 1.022 88 V HN 1.333 nan 8.190 nan 0.000 0.427 89 L N 5.957 127.132 121.223 -0.080 0.000 2.305 89 L HA 1.065 5.406 4.340 0.000 0.000 0.284 89 L C -0.098 176.767 176.870 -0.009 0.000 1.013 89 L CA 0.753 55.552 54.840 -0.068 0.000 0.819 89 L CB 1.041 43.033 42.059 -0.112 0.000 1.227 89 L HN 0.982 nan 8.230 nan 0.000 0.417 90 G N 1.607 110.433 108.800 0.044 0.000 2.649 90 G HA2 0.470 4.430 3.960 0.000 0.000 0.290 90 G HA3 0.470 4.430 3.960 0.000 0.000 0.290 90 G C -1.172 173.838 174.900 0.183 0.000 1.426 90 G CA -0.086 45.067 45.100 0.089 0.000 0.794 90 G HN 0.724 nan 8.290 nan 0.000 0.483 91 T N -0.705 113.926 114.554 0.128 0.000 2.849 91 T HA 0.450 4.800 4.350 0.000 0.000 0.284 91 T C -1.189 173.544 174.700 0.056 0.000 1.004 91 T CA -1.148 61.008 62.100 0.094 0.000 1.021 91 T CB 1.407 70.278 68.868 0.005 0.000 1.013 91 T HN 0.090 nan 8.240 nan 0.000 0.527 92 P HA -0.130 nan 4.420 nan 0.000 0.217 92 P C 1.159 178.420 177.300 -0.066 0.000 1.151 92 P CA 1.276 64.144 63.100 -0.386 0.000 0.849 92 P CB -0.022 31.267 31.700 -0.685 0.000 0.787 93 D N -1.254 119.112 120.400 -0.058 0.000 2.219 93 D HA -0.123 4.517 4.640 0.000 0.000 0.205 93 D C 1.771 178.082 176.300 0.018 0.000 0.970 93 D CA 0.986 54.977 54.000 -0.015 0.000 0.851 93 D CB -0.779 40.003 40.800 -0.030 0.000 0.943 93 D HN 0.119 nan 8.370 nan 0.000 0.488 94 I N 0.955 121.548 120.570 0.040 0.000 2.235 94 I HA -0.134 4.036 4.170 0.000 0.000 0.241 94 I C 2.501 178.660 176.117 0.070 0.000 1.085 94 I CA 0.350 61.681 61.300 0.051 0.000 1.378 94 I CB -0.506 37.532 38.000 0.063 0.000 1.076 94 I HN -0.027 nan 8.210 nan 0.000 0.415 95 I N 1.005 121.653 120.570 0.131 0.000 2.286 95 I HA -0.272 3.898 4.170 0.000 0.000 0.248 95 I C 2.191 178.378 176.117 0.116 0.000 1.115 95 I CA 1.461 62.852 61.300 0.152 0.000 1.392 95 I CB -1.310 36.904 38.000 0.357 0.000 1.065 95 I HN 0.213 nan 8.210 nan 0.000 0.418 96 D N 1.063 121.571 120.400 0.180 0.000 2.097 96 D HA -0.172 4.468 4.640 0.000 0.000 0.195 96 D C 1.803 178.140 176.300 0.061 0.000 0.989 96 D CA 1.242 55.343 54.000 0.168 0.000 0.827 96 D CB -0.169 40.720 40.800 0.149 0.000 0.966 96 D HN 0.282 nan 8.370 nan 0.000 0.456 97 D N 0.285 120.711 120.400 0.043 0.000 2.084 97 D HA -0.097 4.543 4.640 0.000 0.000 0.194 97 D C 2.345 178.645 176.300 -0.000 0.000 0.990 97 D CA 0.427 54.446 54.000 0.032 0.000 0.826 97 D CB -0.443 40.380 40.800 0.038 0.000 0.971 97 D HN 0.220 nan 8.370 nan 0.000 0.453 98 L N 0.526 121.737 121.223 -0.019 0.000 2.187 98 L HA -0.171 4.169 4.340 0.000 0.000 0.213 98 L C 2.386 179.179 176.870 -0.127 0.000 1.100 98 L CA 0.989 55.792 54.840 -0.061 0.000 0.765 98 L CB -0.368 41.654 42.059 -0.062 0.000 0.904 98 L HN -0.007 nan 8.230 nan 0.000 0.437 99 A N -0.232 122.481 122.820 -0.177 0.000 1.930 99 A HA 0.045 4.365 4.320 0.000 0.000 0.215 99 A C 2.505 180.010 177.584 -0.133 0.000 1.176 99 A CA 1.204 53.067 52.037 -0.290 0.000 0.632 99 A CB -0.436 18.239 19.000 -0.541 0.000 0.819 99 A HN 0.345 nan 8.150 nan 0.000 0.445 100 A N -0.844 121.945 122.820 -0.052 0.000 2.014 100 A HA 0.134 4.454 4.320 0.000 0.000 0.218 100 A C 1.678 179.244 177.584 -0.029 0.000 1.163 100 A CA 1.112 53.141 52.037 -0.013 0.000 0.652 100 A CB -0.323 18.690 19.000 0.023 0.000 0.808 100 A HN 0.347 nan 8.150 nan 0.000 0.449 101 L N -0.660 120.536 121.223 -0.046 0.000 2.610 101 L HA 0.161 4.501 4.340 0.000 0.000 0.232 101 L C 1.819 178.645 176.870 -0.073 0.000 1.149 101 L CA 1.005 55.806 54.840 -0.065 0.000 0.872 101 L CB -1.250 40.761 42.059 -0.081 0.000 0.992 101 L HN 0.633 nan 8.230 nan 0.000 0.447 102 G N -0.481 108.274 108.800 -0.076 0.000 2.168 102 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 102 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 102 G C 0.916 175.768 174.900 -0.080 0.000 0.997 102 G CA 0.625 45.680 45.100 -0.075 0.000 0.708 102 G HN 0.433 nan 8.290 nan 0.000 0.520 103 L N -1.006 120.163 121.223 -0.090 0.000 2.627 103 L HA 0.329 4.669 4.340 0.000 0.000 0.232 103 L C 1.730 178.545 176.870 -0.092 0.000 1.150 103 L CA -0.148 54.644 54.840 -0.081 0.000 0.917 103 L CB 0.056 42.069 42.059 -0.075 0.000 1.104 103 L HN 0.158 nan 8.230 nan 0.000 0.445 104 L N -0.957 120.194 121.223 -0.119 0.000 2.769 104 L HA 0.253 4.593 4.340 0.000 0.000 0.240 104 L C 0.360 177.172 176.870 -0.097 0.000 1.163 104 L CA 0.270 55.030 54.840 -0.133 0.000 0.962 104 L CB -0.217 41.701 42.059 -0.234 0.000 1.258 104 L HN 0.064 nan 8.230 nan 0.000 0.513 105 D N 0.920 121.277 120.400 -0.070 0.000 2.424 105 D HA 0.049 4.689 4.640 0.000 0.000 0.244 105 D C 0.168 176.450 176.300 -0.030 0.000 1.134 105 D CA 0.348 54.322 54.000 -0.043 0.000 0.881 105 D CB 0.922 41.702 40.800 -0.033 0.000 1.191 105 D HN 0.031 nan 8.370 nan 0.000 0.445 106 D N 0.960 121.349 120.400 -0.017 0.000 2.837 106 D HA -0.159 4.481 4.640 0.000 0.000 0.230 106 D C -0.331 175.965 176.300 -0.006 0.000 1.152 106 D CA 1.097 55.094 54.000 -0.006 0.000 0.736 106 D CB -0.276 40.523 40.800 -0.002 0.000 1.084 106 D HN 0.277 nan 8.370 nan 0.000 0.429 107 K N -0.083 120.306 120.400 -0.018 0.000 2.295 107 K HA 0.544 4.864 4.320 0.000 0.000 0.239 107 K C 0.301 176.893 176.600 -0.012 0.000 0.991 107 K CA -0.913 55.360 56.287 -0.023 0.000 0.845 107 K CB 1.699 34.169 32.500 -0.051 0.000 1.197 107 K HN -0.078 nan 8.250 nan 0.000 0.441 108 I N 2.269 122.831 120.570 -0.012 0.000 2.304 108 I HA 0.172 4.342 4.170 0.000 0.000 0.291 108 I C -0.095 176.013 176.117 -0.015 0.000 1.018 108 I CA -0.791 60.513 61.300 0.006 0.000 1.260 108 I CB 1.049 39.063 38.000 0.022 0.000 1.390 108 I HN 0.110 nan 8.210 nan 0.000 0.475 109 V N 7.895 127.814 119.914 0.007 0.000 2.383 109 V HA 0.313 4.433 4.120 0.000 0.000 0.275 109 V C 0.199 176.285 176.094 -0.013 0.000 1.036 109 V CA -0.588 61.711 62.300 -0.001 0.000 0.889 109 V CB 1.862 33.717 31.823 0.054 0.000 0.985 109 V HN 0.400 nan 8.190 nan 0.000 0.459 110 V N 4.256 124.137 119.914 -0.055 0.000 2.398 110 V HA 0.680 4.800 4.120 0.000 0.000 0.286 110 V C 0.709 176.746 176.094 -0.095 0.000 1.026 110 V CA -0.418 61.832 62.300 -0.083 0.000 0.868 110 V CB 1.617 33.325 31.823 -0.191 0.000 0.982 110 V HN 0.915 nan 8.190 nan 0.000 0.443 111 G N 2.386 111.086 108.800 -0.166 0.000 2.370 111 G HA2 0.470 4.431 3.960 0.000 0.000 0.317 111 G HA3 0.470 4.431 3.960 0.000 0.000 0.317 111 G C -0.048 174.885 174.900 0.056 0.000 1.162 111 G CA -0.177 44.805 45.100 -0.198 0.000 0.922 111 G HN 0.663 nan 8.290 nan 0.000 0.454 115 R N 1.250 121.665 120.500 -0.141 0.000 2.538 115 R HA 0.374 4.714 4.340 0.000 0.000 0.372 115 R C 1.564 177.856 176.300 -0.013 0.000 0.950 115 R CA 0.375 56.434 56.100 -0.068 0.000 1.168 115 R CB 0.085 30.359 30.300 -0.044 0.000 1.542 115 R HN 0.836 nan 8.270 nan 0.000 0.536 116 G N 0.087 108.884 108.800 -0.005 0.000 2.442 116 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 116 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 116 G C 0.897 175.906 174.900 0.181 0.000 1.141 116 G CA 0.807 45.957 45.100 0.083 0.000 0.763 116 G HN 0.343 nan 8.290 nan 0.000 0.554 117 G N 0.763 109.627 108.800 0.108 0.000 2.924 117 G HA2 0.408 4.368 3.960 0.000 0.000 0.273 117 G HA3 0.408 4.368 3.960 0.000 0.000 0.273 117 G C 0.255 175.161 174.900 0.010 0.000 0.734 117 G CA -0.600 44.558 45.100 0.097 0.000 2.065 117 G HN 0.355 nan 8.290 nan 0.000 0.580 118 L N 0.638 121.876 121.223 0.024 0.000 2.514 118 L HA 0.100 4.440 4.340 0.000 0.000 0.280 118 L C 1.511 178.309 176.870 -0.121 0.000 1.223 118 L CA -0.290 54.525 54.840 -0.042 0.000 0.864 118 L CB 0.490 42.545 42.059 -0.007 0.000 1.118 118 L HN 0.398 nan 8.230 nan 0.000 0.494 119 R N 2.020 122.470 120.500 -0.083 0.000 2.484 119 R HA 0.125 4.465 4.340 0.000 0.000 0.293 119 R C 0.976 177.217 176.300 -0.097 0.000 1.023 119 R CA 0.964 57.010 56.100 -0.089 0.000 1.037 119 R CB 0.145 30.408 30.300 -0.062 0.000 0.951 119 R HN 0.914 nan 8.270 nan 0.000 0.418 120 G N 2.058 110.804 108.800 -0.090 0.000 2.179 120 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 120 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 120 G C 0.019 174.856 174.900 -0.105 0.000 0.977 120 G CA 0.144 45.208 45.100 -0.061 0.000 0.641 120 G HN 0.911 nan 8.290 nan 0.000 0.533 121 A N 0.410 123.083 122.820 -0.244 0.000 2.340 121 A HA 0.762 5.083 4.320 0.000 0.000 0.268 121 A C 1.676 179.083 177.584 -0.295 0.000 1.100 121 A CA 1.077 52.794 52.037 -0.532 0.000 0.803 121 A CB 0.656 18.840 19.000 -1.359 0.000 1.043 121 A HN 1.583 nan 8.150 nan 0.000 0.488 122 S N 0.660 116.215 115.700 -0.241 0.000 2.474 122 S HA -0.112 4.358 4.470 0.000 0.000 0.235 122 S C 0.714 175.377 174.600 0.105 0.000 0.997 122 S CA 1.442 59.616 58.200 -0.043 0.000 0.949 122 S CB -0.585 62.603 63.200 -0.020 0.000 0.766 122 S HN 1.177 nan 8.310 nan 0.000 0.517 123 F N 2.062 122.101 119.950 0.148 0.000 2.684 123 F HA 0.521 5.048 4.527 0.000 0.000 0.298 123 F C 0.331 176.216 175.800 0.142 0.000 1.120 123 F CA -1.642 56.442 58.000 0.140 0.000 1.332 123 F CB -0.855 38.191 39.000 0.077 0.000 0.986 123 F HN 0.264 nan 8.300 nan 0.000 0.524 127 D N 1.789 122.256 120.400 0.112 0.000 2.541 127 D HA 0.095 4.735 4.640 0.000 0.000 0.231 127 D C 0.303 176.627 176.300 0.041 0.000 1.163 127 D CA 0.056 54.093 54.000 0.061 0.000 1.077 127 D CB 0.096 40.901 40.800 0.007 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.145 121.691 120.500 0.076 0.000 2.694 128 R HA 0.064 4.404 4.340 0.000 0.000 0.268 128 R C 0.012 176.337 176.300 0.041 0.000 1.061 128 R CA -0.117 56.053 56.100 0.117 0.000 1.133 128 R CB 0.494 30.848 30.300 0.090 0.000 1.020 128 R HN 0.310 nan 8.270 nan 0.000 0.475 129 Y N 1.040 121.359 120.300 0.031 0.000 2.585 129 Y HA 0.014 4.564 4.550 0.000 0.000 0.354 129 Y C 1.333 177.249 175.900 0.026 0.000 1.024 129 Y CA 0.106 58.227 58.100 0.035 0.000 1.321 129 Y CB 0.630 39.114 38.460 0.040 0.000 1.151 129 Y HN 0.685 nan 8.280 nan 0.000 0.525 130 T N -2.013 112.563 114.554 0.037 0.000 3.044 130 T HA 0.337 4.687 4.350 0.000 0.000 0.260 130 T C 1.058 175.759 174.700 0.002 0.000 1.019 130 T CA 0.289 62.404 62.100 0.024 0.000 0.921 130 T CB 0.335 69.204 68.868 0.002 0.000 1.053 130 T HN 0.634 nan 8.240 nan 0.000 0.533 131 G N 0.215 109.019 108.800 0.007 0.000 3.434 131 G HA2 0.507 4.467 3.960 0.000 0.000 0.197 131 G HA3 0.507 4.467 3.960 0.000 0.000 0.197 131 G C -0.948 173.956 174.900 0.005 0.000 1.559 131 G CA -0.898 44.185 45.100 -0.029 0.000 0.852 131 G HN 0.268 nan 8.290 nan 0.000 0.682 132 Y N 1.920 122.242 120.300 0.036 0.000 2.480 132 Y HA 0.269 4.819 4.550 0.000 0.000 0.338 132 Y C 0.707 176.651 175.900 0.073 0.000 1.220 132 Y CA 0.183 58.308 58.100 0.041 0.000 1.430 132 Y CB 0.674 39.157 38.460 0.037 0.000 1.311 132 Y HN 0.578 nan 8.280 nan 0.000 0.575 133 N N -1.338 117.517 118.700 0.258 0.000 2.405 133 N HA 0.294 5.034 4.740 0.000 0.000 0.285 133 N C -0.060 175.520 175.510 0.117 0.000 1.262 133 N CA -0.838 52.312 53.050 0.167 0.000 0.773 133 N CB 0.761 39.314 38.487 0.109 0.000 1.490 133 N HN 0.258 nan 8.380 nan 0.000 0.486 134 V N 0.025 119.977 119.914 0.064 0.000 2.324 134 V HA -0.274 3.846 4.120 0.000 0.000 0.250 134 V C 2.431 178.525 176.094 -0.000 0.000 1.060 134 V CA 2.515 64.824 62.300 0.015 0.000 1.042 134 V CB -0.934 30.883 31.823 -0.011 0.000 0.650 134 V HN 0.883 nan 8.190 nan 0.000 0.450 135 S N 0.446 116.150 115.700 0.007 0.000 2.359 135 S HA -0.165 4.305 4.470 0.000 0.000 0.223 135 S C 1.521 176.119 174.600 -0.003 0.000 1.039 135 S CA 1.637 59.834 58.200 -0.005 0.000 1.042 135 S CB -0.469 62.730 63.200 -0.002 0.000 0.915 135 S HN 0.844 nan 8.310 nan 0.000 0.439 139 D N 0.819 121.174 120.400 -0.075 0.000 2.117 139 D HA -0.215 4.425 4.640 0.000 0.000 0.197 139 D C 1.949 178.172 176.300 -0.127 0.000 0.987 139 D CA 1.980 55.932 54.000 -0.081 0.000 0.829 139 D CB 0.157 40.917 40.800 -0.068 0.000 0.961 139 D HN 0.256 nan 8.370 nan 0.000 0.460 140 R N -0.960 119.415 120.500 -0.208 0.000 2.153 140 R HA 0.217 4.557 4.340 0.000 0.000 0.218 140 R C 1.389 177.507 176.300 -0.303 0.000 1.072 140 R CA 1.145 56.988 56.100 -0.429 0.000 0.990 140 R CB 0.070 29.923 30.300 -0.744 0.000 0.889 140 R HN 0.277 nan 8.270 nan 0.000 0.452 141 G N -0.159 108.554 108.800 -0.144 0.000 2.134 141 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 141 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 141 G C 0.039 174.963 174.900 0.041 0.000 0.993 141 G CA 0.080 45.170 45.100 -0.016 0.000 0.669 141 G HN 0.463 nan 8.290 nan 0.000 0.519 142 V N -1.753 118.143 119.914 -0.030 0.000 2.843 142 V HA 0.577 4.697 4.120 0.000 0.000 0.305 142 V C 1.058 177.135 176.094 -0.029 0.000 1.065 142 V CA 1.095 63.391 62.300 -0.006 0.000 1.116 142 V CB 1.103 32.811 31.823 -0.191 0.000 0.968 142 V HN 0.182 nan 8.190 nan 0.000 0.487 143 D N 2.052 122.454 120.400 0.004 0.000 2.346 143 D HA 0.252 4.892 4.640 0.000 0.000 0.206 143 D C -0.327 175.955 176.300 -0.030 0.000 1.001 143 D CA 0.797 54.790 54.000 -0.011 0.000 0.871 143 D CB 0.171 40.984 40.800 0.023 0.000 0.943 143 D HN 0.492 nan 8.370 nan 0.000 0.518 144 F N 0.116 119.978 119.950 -0.147 0.000 2.619 144 F HA 0.620 5.147 4.527 0.000 0.000 0.308 144 F C -1.297 174.406 175.800 -0.163 0.000 1.097 144 F CA -1.612 56.283 58.000 -0.174 0.000 0.953 144 F CB 1.619 40.480 39.000 -0.231 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.360 126.351 122.820 0.285 0.000 2.340 145 A HA 0.831 5.152 4.320 0.000 0.000 0.331 145 A C -1.351 176.330 177.584 0.162 0.000 1.140 145 A CA -0.657 51.462 52.037 0.136 0.000 0.801 145 A CB 1.564 20.621 19.000 0.096 0.000 1.234 145 A HN 0.690 nan 8.150 nan 0.000 0.469 146 K N 0.127 120.571 120.400 0.075 0.000 2.464 146 K HA 0.782 5.102 4.320 0.000 0.000 0.253 146 K C -1.100 175.528 176.600 0.048 0.000 0.933 146 K CA -0.057 56.250 56.287 0.034 0.000 0.801 146 K CB 1.869 34.332 32.500 -0.063 0.000 1.271 146 K HN 0.468 nan 8.250 nan 0.000 0.430 147 T N 2.945 117.529 114.554 0.049 0.000 2.903 147 T HA 0.401 4.751 4.350 0.000 0.000 0.299 147 T C -1.434 173.272 174.700 0.010 0.000 1.093 147 T CA -0.831 61.292 62.100 0.038 0.000 1.002 147 T CB 0.993 69.950 68.868 0.149 0.000 1.127 147 T HN 0.577 nan 8.240 nan 0.000 0.488 148 L N 3.122 124.330 121.223 -0.025 0.000 2.287 148 L HA 0.647 4.987 4.340 0.000 0.000 0.287 148 L C -1.133 175.758 176.870 0.035 0.000 1.022 148 L CA -0.691 54.154 54.840 0.009 0.000 0.814 148 L CB 0.944 42.996 42.059 -0.013 0.000 1.217 148 L HN 0.450 nan 8.230 nan 0.000 0.420 149 V N 5.694 125.648 119.914 0.067 0.000 2.266 149 V HA 0.383 4.504 4.120 0.000 0.000 0.266 149 V C 0.170 176.322 176.094 0.096 0.000 1.036 149 V CA -0.606 61.739 62.300 0.076 0.000 0.828 149 V CB 0.835 32.699 31.823 0.069 0.000 1.081 149 V HN 0.719 nan 8.190 nan 0.000 0.449 150 R N 3.478 124.035 120.500 0.094 0.000 2.265 150 R HA 0.600 4.940 4.340 0.000 0.000 0.314 150 R C -0.634 175.699 176.300 0.054 0.000 1.053 150 R CA -0.262 55.896 56.100 0.097 0.000 0.931 150 R CB 1.406 31.721 30.300 0.025 0.000 1.024 150 R HN 0.556 nan 8.270 nan 0.000 0.457 151 I N 2.819 123.424 120.570 0.059 0.000 2.337 151 I HA 0.156 4.326 4.170 0.000 0.000 0.285 151 I C -0.226 175.903 176.117 0.020 0.000 1.041 151 I CA -0.260 61.065 61.300 0.041 0.000 1.199 151 I CB 1.185 39.213 38.000 0.047 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.225 124.932 118.700 0.010 0.000 2.546 152 N HA 0.323 5.063 4.740 0.000 0.000 0.238 152 N C 1.027 176.568 175.510 0.051 0.000 0.984 152 N CA -0.479 52.572 53.050 0.002 0.000 0.935 152 N CB 0.916 39.375 38.487 -0.046 0.000 1.122 152 N HN 0.611 nan 8.380 nan 0.000 0.510 153 L N 1.782 123.034 121.223 0.048 0.000 2.189 153 L HA -0.164 4.176 4.340 0.000 0.000 0.214 153 L C 1.969 178.884 176.870 0.075 0.000 1.097 153 L CA 1.016 55.889 54.840 0.056 0.000 0.764 153 L CB -0.376 41.710 42.059 0.046 0.000 0.900 153 L HN 0.608 nan 8.230 nan 0.000 0.436 154 S N -3.174 112.589 115.700 0.105 0.000 2.557 154 S HA 0.055 4.525 4.470 0.000 0.000 0.223 154 S C 0.385 175.083 174.600 0.162 0.000 0.969 154 S CA -0.527 57.748 58.200 0.125 0.000 0.927 154 S CB 0.038 63.323 63.200 0.142 0.000 0.806 154 S HN 0.232 nan 8.310 nan 0.000 0.489 155 D N 1.204 121.713 120.400 0.181 0.000 2.440 155 D HA 0.579 5.219 4.640 0.000 0.000 0.239 155 D C 0.945 177.331 176.300 0.143 0.000 1.084 155 D CA -0.222 53.908 54.000 0.217 0.000 0.843 155 D CB 1.792 42.813 40.800 0.368 0.000 1.097 155 D HN 0.125 nan 8.370 nan 0.000 0.531 156 A N 3.064 125.951 122.820 0.112 0.000 2.084 156 A HA -0.093 4.227 4.320 0.000 0.000 0.221 156 A C 1.964 179.601 177.584 0.089 0.000 1.161 156 A CA 1.799 53.886 52.037 0.083 0.000 0.653 156 A CB -0.480 18.559 19.000 0.064 0.000 0.802 156 A HN 0.634 nan 8.150 nan 0.000 0.457 157 G N -1.286 107.587 108.800 0.120 0.000 2.470 157 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 157 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 157 G C 1.439 176.399 174.900 0.100 0.000 1.121 157 G CA 1.495 46.668 45.100 0.122 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.553 158 T N 1.507 116.116 114.554 0.092 0.000 2.788 158 T HA 0.027 4.377 4.350 0.000 0.000 0.268 158 T C 2.820 177.554 174.700 0.057 0.000 1.044 158 T CA 1.303 63.445 62.100 0.070 0.000 1.139 158 T CB -0.303 68.602 68.868 0.062 0.000 0.867 158 T HN 0.394 nan 8.240 nan 0.000 0.454 159 A N 2.676 125.527 122.820 0.051 0.000 1.849 159 A HA -0.099 4.221 4.320 0.000 0.000 0.217 159 A C 0.472 178.069 177.584 0.021 0.000 1.202 159 A CA 1.680 53.737 52.037 0.034 0.000 0.629 159 A CB -1.699 17.320 19.000 0.032 0.000 0.834 159 A HN 0.423 nan 8.150 nan 0.000 0.447 160 P HA -0.100 nan 4.420 nan 0.000 0.222 160 P C 1.169 178.483 177.300 0.024 0.000 1.147 160 P CA 1.713 64.822 63.100 0.014 0.000 0.790 160 P CB -0.384 31.334 31.700 0.031 0.000 0.780 161 T N 0.426 115.016 114.554 0.061 0.000 2.857 161 T HA -0.004 4.347 4.350 0.000 0.000 0.266 161 T C 1.967 176.713 174.700 0.077 0.000 1.048 161 T CA 0.833 62.996 62.100 0.104 0.000 1.139 161 T CB -0.637 68.294 68.868 0.105 0.000 0.874 161 T HN 0.070 nan 8.240 nan 0.000 0.455 162 L N 0.729 121.974 121.223 0.036 0.000 2.017 162 L HA -0.083 4.257 4.340 0.000 0.000 0.208 162 L C 2.792 179.637 176.870 -0.043 0.000 1.073 162 L CA 1.505 56.355 54.840 0.016 0.000 0.745 162 L CB -0.471 41.597 42.059 0.014 0.000 0.894 162 L HN 0.319 nan 8.230 nan 0.000 0.432 163 E N 0.339 120.480 120.200 -0.098 0.000 2.072 163 E HA -0.223 4.127 4.350 0.000 0.000 0.191 163 E C 2.203 178.518 176.600 -0.476 0.000 0.985 163 E CA 1.146 57.392 56.400 -0.256 0.000 0.801 163 E CB 0.013 29.570 29.700 -0.238 0.000 0.750 163 E HN 0.438 nan 8.360 nan 0.000 0.452 164 A N 0.083 122.718 122.820 -0.308 0.000 1.930 164 A HA -0.131 4.190 4.320 0.000 0.000 0.217 164 A C 2.341 179.688 177.584 -0.395 0.000 1.175 164 A CA 1.807 53.618 52.037 -0.375 0.000 0.627 164 A CB -0.759 18.138 19.000 -0.173 0.000 0.815 164 A HN 0.313 nan 8.150 nan 0.000 0.443 165 T N 0.194 114.682 114.554 -0.110 0.000 2.821 165 T HA 0.022 4.372 4.350 0.000 0.000 0.267 165 T C 2.227 176.920 174.700 -0.013 0.000 1.046 165 T CA 1.382 63.501 62.100 0.032 0.000 1.139 165 T CB -0.376 68.575 68.868 0.139 0.000 0.871 165 T HN 0.581 nan 8.240 nan 0.000 0.454 166 A N 1.391 124.187 122.820 -0.039 0.000 1.902 166 A HA -0.186 4.134 4.320 0.000 0.000 0.217 166 A C 2.047 179.698 177.584 0.112 0.000 1.181 166 A CA 1.630 53.684 52.037 0.029 0.000 0.623 166 A CB -0.806 18.208 19.000 0.022 0.000 0.818 166 A HN 0.479 nan 8.150 nan 0.000 0.443 167 H N -0.134 118.881 119.070 -0.091 0.000 2.387 167 H HA 0.059 4.615 4.556 0.000 0.000 0.299 167 H C 2.479 177.734 175.328 -0.122 0.000 1.090 167 H CA 1.012 56.995 56.048 -0.109 0.000 1.332 167 H CB -0.779 28.897 29.762 -0.143 0.000 1.386 167 H HN 0.500 nan 8.280 nan 0.000 0.516 168 A N 0.457 123.245 122.820 -0.052 0.000 1.902 168 A HA -0.129 4.191 4.320 0.000 0.000 0.217 168 A C 2.736 180.336 177.584 0.026 0.000 1.181 168 A CA 1.795 53.801 52.037 -0.051 0.000 0.623 168 A CB -0.856 18.111 19.000 -0.055 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.443 169 V N 0.777 120.721 119.914 0.050 0.000 2.427 169 V HA -0.295 3.825 4.120 0.000 0.000 0.248 169 V C 2.157 178.275 176.094 0.041 0.000 1.051 169 V CA 2.123 64.463 62.300 0.066 0.000 1.048 169 V CB -1.227 30.645 31.823 0.082 0.000 0.666 169 V HN 0.636 nan 8.190 nan 0.000 0.456 170 N N 0.007 118.728 118.700 0.034 0.000 2.036 170 N HA -0.243 4.497 4.740 0.000 0.000 0.195 170 N C 1.868 177.364 175.510 -0.023 0.000 1.037 170 N CA 1.768 54.821 53.050 0.006 0.000 0.855 170 N CB -0.168 38.311 38.487 -0.014 0.000 1.033 170 N HN 0.598 nan 8.380 nan 0.000 0.423 171 E N 0.679 120.861 120.200 -0.029 0.000 2.077 171 E HA -0.149 4.201 4.350 0.000 0.000 0.193 171 E C 2.154 178.719 176.600 -0.058 0.000 0.989 171 E CA 0.929 57.301 56.400 -0.045 0.000 0.800 171 E CB -0.099 29.579 29.700 -0.037 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.625 124.422 122.820 -0.039 0.000 1.877 172 A HA -0.138 4.183 4.320 0.000 0.000 0.216 172 A C 2.409 179.901 177.584 -0.154 0.000 1.186 172 A CA 1.798 53.796 52.037 -0.065 0.000 0.620 172 A CB -0.690 18.311 19.000 0.000 0.000 0.822 172 A HN 0.295 nan 8.150 nan 0.000 0.443 173 A N -0.143 122.619 122.820 -0.097 0.000 1.877 173 A HA 0.159 4.479 4.320 0.000 0.000 0.216 173 A C 2.505 179.950 177.584 -0.232 0.000 1.186 173 A CA 2.128 54.078 52.037 -0.146 0.000 0.620 173 A CB -1.088 17.933 19.000 0.035 0.000 0.822 173 A HN 1.142 nan 8.150 nan 0.000 0.443 174 A N -0.562 122.179 122.820 -0.132 0.000 2.019 174 A HA 0.205 4.525 4.320 0.000 0.000 0.219 174 A C 2.165 179.655 177.584 -0.157 0.000 1.164 174 A CA 1.875 53.842 52.037 -0.116 0.000 0.644 174 A CB -0.623 18.331 19.000 -0.076 0.000 0.805 174 A HN 1.124 nan 8.150 nan 0.000 0.449 175 A N -2.020 120.684 122.820 -0.195 0.000 2.308 175 A HA 0.336 4.656 4.320 0.000 0.000 0.217 175 A C 0.845 178.251 177.584 -0.296 0.000 1.216 175 A CA 0.615 52.537 52.037 -0.191 0.000 0.864 175 A CB -0.308 18.606 19.000 -0.142 0.000 0.902 175 A HN 0.524 nan 8.150 nan 0.000 0.499 176 Q N -1.931 117.546 119.800 -0.538 0.000 2.475 176 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 176 Q C -0.554 175.039 176.000 -0.677 0.000 1.234 176 Q CA 0.646 55.856 55.803 -0.988 0.000 0.873 176 Q CB -1.719 26.750 28.738 -0.448 0.000 1.256 176 Q HN 0.553 nan 8.270 nan 0.000 0.475 177 L N 0.315 121.239 121.223 -0.497 0.000 2.280 177 L HA 0.493 4.833 4.340 0.000 0.000 0.287 177 L C -2.391 174.382 176.870 -0.161 0.000 1.023 177 L CA -1.842 52.849 54.840 -0.248 0.000 0.819 177 L CB 1.112 43.069 42.059 -0.170 0.000 1.212 177 L HN -0.237 nan 8.230 nan 0.000 0.420 178 P HA 0.142 nan 4.420 nan 0.000 0.264 178 P C -0.630 176.543 177.300 -0.212 0.000 1.183 178 P CA 0.477 63.396 63.100 -0.302 0.000 0.763 178 P CB 0.623 31.615 31.700 -1.180 0.000 0.807 182 E N 5.534 125.721 120.200 -0.022 0.000 2.070 182 E HA 0.380 4.731 4.350 0.000 0.000 0.261 182 E C -2.492 174.026 176.600 -0.138 0.000 0.926 182 E CA -1.611 54.727 56.400 -0.105 0.000 0.760 182 E CB 1.382 31.050 29.700 -0.053 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.397 nan 4.420 nan 0.000 0.282 183 P C -0.920 176.145 177.300 -0.393 0.000 1.259 183 P CA -0.356 62.636 63.100 -0.180 0.000 0.826 183 P CB 1.199 32.829 31.700 -0.116 0.000 1.064 187 N N -0.525 118.069 118.700 -0.176 0.000 2.357 187 N HA 0.575 5.315 4.740 0.000 0.000 0.284 187 N C -1.882 173.521 175.510 -0.178 0.000 1.236 187 N CA -0.672 52.308 53.050 -0.117 0.000 0.774 187 N CB 0.987 39.463 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 0.996 122.287 121.300 -0.014 0.000 2.331 188 W HA 0.540 5.200 4.660 0.000 0.000 0.306 188 W C -0.728 175.780 176.519 -0.018 0.000 1.162 188 W CA -0.471 56.862 57.345 -0.020 0.000 1.232 188 W CB 0.851 30.302 29.460 -0.015 0.000 1.235 188 W HN 0.011 nan 8.180 nan 0.000 0.479 189 V N 5.592 125.631 119.914 0.209 0.000 2.447 189 V HA 0.193 4.313 4.120 0.000 0.000 0.292 189 V C -0.285 175.877 176.094 0.114 0.000 1.021 189 V CA -1.309 61.062 62.300 0.119 0.000 0.850 189 V CB 1.229 33.081 31.823 0.049 0.000 1.005 189 V HN 0.725 nan 8.190 nan 0.000 0.426 190 N N 3.732 122.489 118.700 0.095 0.000 2.758 190 N HA -0.198 4.543 4.740 0.000 0.000 0.248 190 N C 1.156 176.719 175.510 0.088 0.000 1.076 190 N CA 1.382 54.472 53.050 0.066 0.000 0.696 190 N CB -1.121 37.392 38.487 0.043 0.000 0.979 190 N HN 1.613 nan 8.380 nan 0.000 0.550 191 G N -1.259 107.620 108.800 0.131 0.000 2.168 191 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 191 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 191 G C -0.016 175.081 174.900 0.329 0.000 0.977 191 G CA 1.171 46.355 45.100 0.141 0.000 0.659 191 G HN 0.597 nan 8.290 nan 0.000 0.533 192 K N -0.682 119.922 120.400 0.340 0.000 2.385 192 K HA 0.647 4.967 4.320 0.000 0.000 0.248 192 K C -0.357 176.254 176.600 0.018 0.000 0.955 192 K CA -1.046 55.369 56.287 0.212 0.000 0.816 192 K CB 2.921 35.459 32.500 0.064 0.000 1.250 192 K HN -0.000 nan 8.250 nan 0.000 0.434 193 V N 2.609 122.349 119.914 -0.290 0.000 2.432 193 V HA 0.192 4.312 4.120 0.000 0.000 0.271 193 V C -0.245 175.664 176.094 -0.308 0.000 1.046 193 V CA -0.595 61.382 62.300 -0.537 0.000 0.945 193 V CB 0.945 32.350 31.823 -0.697 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.777 122.535 119.914 -0.261 0.000 2.487 194 V HA 0.643 4.763 4.120 0.000 0.000 0.298 194 V C -0.238 175.728 176.094 -0.213 0.000 1.028 194 V CA -1.049 61.133 62.300 -0.197 0.000 0.860 194 V CB 1.782 33.536 31.823 -0.114 0.000 0.991 194 V HN 0.698 nan 8.190 nan 0.000 0.427 195 N N 3.078 121.616 118.700 -0.270 0.000 2.520 195 N HA 0.182 4.922 4.740 0.000 0.000 0.273 195 N C -0.468 174.972 175.510 -0.116 0.000 1.155 195 N CA -0.010 52.871 53.050 -0.282 0.000 0.967 195 N CB 1.167 39.248 38.487 -0.676 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.499 122.887 120.400 -0.021 0.000 2.352 196 D HA 0.088 4.728 4.640 0.000 0.000 0.245 196 D C 0.497 176.846 176.300 0.081 0.000 1.224 196 D CA -0.210 53.804 54.000 0.023 0.000 0.879 196 D CB 0.430 41.248 40.800 0.030 0.000 1.057 196 D HN 0.417 nan 8.370 nan 0.000 0.491 197 L N 2.832 124.095 121.223 0.067 0.000 2.653 197 L HA 0.049 4.389 4.340 0.000 0.000 0.232 197 L C 1.091 178.005 176.870 0.073 0.000 1.169 197 L CA -0.234 54.667 54.840 0.101 0.000 0.951 197 L CB -0.378 41.736 42.059 0.091 0.000 1.181 197 L HN 0.276 nan 8.230 nan 0.000 0.460 198 S N -1.991 113.743 115.700 0.056 0.000 2.576 198 S HA 0.075 4.545 4.470 0.000 0.000 0.276 198 S C 1.350 175.976 174.600 0.044 0.000 1.339 198 S CA -0.374 57.851 58.200 0.043 0.000 1.039 198 S CB 1.340 64.560 63.200 0.033 0.000 0.902 198 S HN 0.175 nan 8.310 nan 0.000 0.516 199 T N 1.943 116.519 114.554 0.037 0.000 2.624 199 T HA -0.172 4.178 4.350 0.000 0.000 0.268 199 T C 1.159 175.876 174.700 0.027 0.000 1.041 199 T CA 2.013 64.132 62.100 0.033 0.000 1.159 199 T CB -0.646 68.240 68.868 0.029 0.000 0.863 199 T HN 0.722 nan 8.240 nan 0.000 0.434 200 D N 0.982 121.397 120.400 0.025 0.000 2.178 200 D HA 0.012 4.652 4.640 0.000 0.000 0.201 200 D C 2.349 178.663 176.300 0.024 0.000 0.980 200 D CA 1.101 55.114 54.000 0.021 0.000 0.842 200 D CB -0.291 40.521 40.800 0.020 0.000 0.948 200 D HN 0.442 nan 8.370 nan 0.000 0.472 201 A N 0.703 123.542 122.820 0.032 0.000 1.898 201 A HA -0.103 4.217 4.320 0.000 0.000 0.216 201 A C 2.547 180.155 177.584 0.039 0.000 1.181 201 A CA 0.927 52.988 52.037 0.040 0.000 0.620 201 A CB -0.673 18.358 19.000 0.053 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.354 120.291 119.914 0.038 0.000 2.343 202 V HA -0.283 3.837 4.120 0.000 0.000 0.247 202 V C 2.418 178.507 176.094 -0.009 0.000 1.051 202 V CA 2.053 64.359 62.300 0.010 0.000 1.036 202 V CB -0.716 31.110 31.823 0.006 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.379 120.192 120.570 0.001 0.000 2.226 203 I HA -0.315 3.855 4.170 0.000 0.000 0.245 203 I C 2.676 178.792 176.117 -0.001 0.000 1.100 203 I CA 1.875 63.174 61.300 -0.003 0.000 1.374 203 I CB -0.369 37.633 38.000 0.003 0.000 1.057 203 I HN 0.385 nan 8.210 nan 0.000 0.413 204 Q N 0.661 120.465 119.800 0.007 0.000 2.124 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 204 Q C 2.338 178.343 176.000 0.008 0.000 0.977 204 Q CA 2.180 57.989 55.803 0.010 0.000 0.850 204 Q CB 0.024 28.773 28.738 0.017 0.000 0.901 204 Q HN 0.602 nan 8.270 nan 0.000 0.429 205 S N -1.043 114.661 115.700 0.006 0.000 2.402 205 S HA -0.088 4.382 4.470 0.000 0.000 0.229 205 S C 1.919 176.510 174.600 -0.016 0.000 1.021 205 S CA 1.147 59.347 58.200 -0.000 0.000 0.974 205 S CB -0.459 62.736 63.200 -0.007 0.000 0.800 205 S HN 0.231 nan 8.310 nan 0.000 0.484 206 V N 2.540 122.438 119.914 -0.026 0.000 2.358 206 V HA -0.048 4.072 4.120 0.000 0.000 0.246 206 V C 3.168 179.255 176.094 -0.012 0.000 1.047 206 V CA 1.554 63.837 62.300 -0.028 0.000 1.035 206 V CB -1.489 30.313 31.823 -0.034 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.201 122.615 122.820 -0.007 0.000 1.972 207 A HA -0.164 4.156 4.320 0.000 0.000 0.219 207 A C 2.174 179.761 177.584 0.005 0.000 1.169 207 A CA 1.866 53.903 52.037 -0.001 0.000 0.635 207 A CB -0.482 18.519 19.000 0.001 0.000 0.810 207 A HN 0.530 nan 8.150 nan 0.000 0.446 208 I N -0.730 119.845 120.570 0.008 0.000 2.235 208 I HA -0.170 4.000 4.170 0.000 0.000 0.241 208 I C 2.988 179.115 176.117 0.018 0.000 1.085 208 I CA 0.886 62.195 61.300 0.015 0.000 1.378 208 I CB -0.397 37.614 38.000 0.018 0.000 1.076 208 I HN 0.326 nan 8.210 nan 0.000 0.415 209 A N 0.952 123.782 122.820 0.015 0.000 1.908 209 A HA -0.207 4.113 4.320 0.000 0.000 0.218 209 A C 2.527 180.129 177.584 0.029 0.000 1.181 209 A CA 1.962 54.013 52.037 0.024 0.000 0.627 209 A CB -0.945 18.063 19.000 0.013 0.000 0.818 209 A HN 0.436 nan 8.150 nan 0.000 0.445 210 A N -0.691 122.141 122.820 0.019 0.000 1.978 210 A HA 0.070 4.391 4.320 0.000 0.000 0.220 210 A C 2.195 179.793 177.584 0.024 0.000 1.170 210 A CA 1.849 53.898 52.037 0.019 0.000 0.636 210 A CB -1.131 17.872 19.000 0.004 0.000 0.810 210 A HN 0.857 nan 8.150 nan 0.000 0.448 211 G N -1.118 107.695 108.800 0.022 0.000 2.920 211 G HA2 0.350 4.310 3.960 0.000 0.000 0.208 211 G HA3 0.350 4.310 3.960 0.000 0.000 0.208 211 G C 0.408 175.327 174.900 0.031 0.000 1.159 211 G CA -0.302 44.812 45.100 0.023 0.000 0.784 211 G HN 0.397 nan 8.290 nan 0.000 0.535 212 L N 1.111 122.357 121.223 0.037 0.000 2.290 212 L HA 0.585 4.925 4.340 0.000 0.000 0.284 212 L C 0.825 177.727 176.870 0.054 0.000 1.078 212 L CA 0.260 55.125 54.840 0.043 0.000 0.815 212 L CB 0.875 42.961 42.059 0.046 0.000 1.162 212 L HN 0.262 nan 8.230 nan 0.000 0.435 213 G N 2.621 111.454 108.800 0.055 0.000 2.515 213 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 213 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 213 G C -0.188 174.744 174.900 0.052 0.000 1.274 213 G CA -0.138 44.999 45.100 0.062 0.000 0.874 213 G HN 0.919 nan 8.290 nan 0.000 0.631 214 N N -0.586 118.142 118.700 0.047 0.000 2.270 214 N HA 0.284 5.024 4.740 0.000 0.000 0.198 214 N C -0.185 175.347 175.510 0.036 0.000 1.117 214 N CA 0.211 53.282 53.050 0.035 0.000 0.845 214 N CB 0.815 39.315 38.487 0.023 0.000 0.980 214 N HN 0.555 nan 8.380 nan 0.000 0.486 215 D N 0.048 120.478 120.400 0.049 0.000 2.419 215 D HA 0.079 4.719 4.640 0.000 0.000 0.219 215 D C -1.496 174.856 176.300 0.085 0.000 1.349 215 D CA -0.340 53.698 54.000 0.064 0.000 0.964 215 D CB 1.646 42.489 40.800 0.071 0.000 1.463 215 D HN -0.090 nan 8.370 nan 0.000 0.573 216 S N 1.586 117.328 115.700 0.070 0.000 2.460 216 S HA 0.167 4.637 4.470 0.000 0.000 0.211 216 S C 1.042 175.676 174.600 0.056 0.000 1.312 216 S CA -0.103 58.142 58.200 0.074 0.000 1.256 216 S CB -0.091 63.138 63.200 0.048 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.153 115.601 115.700 0.089 0.000 2.539 217 S HA 0.242 4.713 4.470 0.000 0.000 0.221 217 S C 0.476 174.991 174.600 -0.141 0.000 0.987 217 S CA -0.136 58.055 58.200 -0.015 0.000 0.929 217 S CB -0.144 63.055 63.200 -0.001 0.000 0.832 217 S HN 0.549 nan 8.310 nan 0.000 0.492 218 Y N 2.580 122.915 120.300 0.058 0.000 2.641 218 Y HA 0.339 4.889 4.550 0.000 0.000 0.248 218 Y C 0.872 176.897 175.900 0.209 0.000 1.170 218 Y CA -0.443 57.719 58.100 0.103 0.000 1.201 218 Y CB 0.828 39.314 38.460 0.044 0.000 1.232 218 Y HN 0.387 nan 8.280 nan 0.000 0.537 219 T N -2.088 112.629 114.554 0.272 0.000 2.799 219 T HA 0.403 4.753 4.350 0.000 0.000 0.286 219 T C -0.490 174.413 174.700 0.339 0.000 0.973 219 T CA -0.319 61.970 62.100 0.314 0.000 1.035 219 T CB 0.977 69.960 68.868 0.190 0.000 0.932 219 T HN 0.133 nan 8.240 nan 0.000 0.469 223 L N 4.127 125.272 121.223 -0.129 0.000 2.322 223 L HA 0.708 5.048 4.340 0.000 0.000 0.269 223 L C -2.163 174.630 176.870 -0.129 0.000 1.012 223 L CA -2.292 52.443 54.840 -0.175 0.000 0.815 223 L CB 1.761 43.746 42.059 -0.123 0.000 1.295 223 L HN 0.455 nan 8.230 nan 0.000 0.438 224 P HA 0.157 nan 4.420 nan 0.000 0.288 224 P C -0.748 176.577 177.300 0.041 0.000 1.267 224 P CA -0.409 62.705 63.100 0.024 0.000 0.815 224 P CB 1.776 33.566 31.700 0.150 0.000 0.989 225 V N 4.197 124.160 119.914 0.082 0.000 2.421 225 V HA 0.081 4.201 4.120 0.000 0.000 0.271 225 V C 0.919 177.087 176.094 0.124 0.000 1.031 225 V CA 0.390 62.762 62.300 0.119 0.000 1.032 225 V CB 0.416 32.378 31.823 0.231 0.000 1.009 225 V HN 0.323 nan 8.190 nan 0.000 0.477 226 V N 3.450 123.422 119.914 0.096 0.000 3.158 226 V HA 0.440 4.560 4.120 0.000 0.000 0.315 226 V C 0.053 176.195 176.094 0.080 0.000 1.148 226 V CA -1.074 61.277 62.300 0.086 0.000 1.042 226 V CB 2.293 34.160 31.823 0.073 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 1.012 121.249 120.200 0.063 0.000 2.442 227 E HA 0.189 4.539 4.350 0.000 0.000 0.262 227 E C 0.104 176.737 176.600 0.054 0.000 1.004 227 E CA 0.887 57.318 56.400 0.052 0.000 0.928 227 E CB 0.026 29.748 29.700 0.037 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.582 121.099 120.500 0.027 0.000 2.175 231 R HA 0.232 4.572 4.340 0.000 0.000 0.202 231 R C 0.779 177.085 176.300 0.009 0.000 1.018 231 R CA 0.523 56.634 56.100 0.018 0.000 1.029 231 R CB 0.580 30.894 30.300 0.024 0.000 0.959 231 R HN -0.055 nan 8.270 nan 0.000 0.480 235 S N 0.491 116.178 115.700 -0.020 0.000 2.425 235 S HA 0.014 4.484 4.470 0.000 0.000 0.225 235 S C 0.950 175.534 174.600 -0.026 0.000 1.024 235 S CA 1.353 59.541 58.200 -0.020 0.000 0.951 235 S CB 0.333 63.521 63.200 -0.020 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.380 114.153 114.554 -0.036 0.000 2.841 236 T HA 0.620 4.970 4.350 0.000 0.000 0.296 236 T C -0.353 174.311 174.700 -0.060 0.000 1.166 236 T CA -0.858 61.214 62.100 -0.046 0.000 1.007 236 T CB 1.764 70.601 68.868 -0.050 0.000 1.253 236 T HN 0.144 nan 8.240 nan 0.000 0.511 240 T N 2.062 116.538 114.554 -0.130 0.000 2.887 240 T HA 0.714 5.064 4.350 0.000 0.000 0.288 240 T C -0.179 174.589 174.700 0.113 0.000 1.021 240 T CA -0.609 61.510 62.100 0.031 0.000 1.000 240 T CB 1.436 70.286 68.868 -0.030 0.000 1.034 240 T HN 0.274 nan 8.240 nan 0.000 0.467 241 L N 2.765 124.057 121.223 0.115 0.000 2.365 241 L HA 0.598 4.938 4.340 0.000 0.000 0.273 241 L C -0.691 176.149 176.870 -0.050 0.000 1.000 241 L CA -1.050 53.822 54.840 0.052 0.000 0.819 241 L CB 1.696 43.784 42.059 0.048 0.000 1.284 241 L HN 0.371 nan 8.230 nan 0.000 0.418 242 L N 3.613 124.764 121.223 -0.120 0.000 2.357 242 L HA 0.539 4.879 4.340 0.000 0.000 0.273 242 L C -0.502 176.205 176.870 -0.271 0.000 1.080 242 L CA -0.863 53.856 54.840 -0.203 0.000 0.803 242 L CB 1.385 43.274 42.059 -0.283 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.143 120.945 121.223 -0.226 0.000 2.333 243 L HA 0.919 5.259 4.340 0.000 0.000 0.269 243 L C 0.057 176.828 176.870 -0.164 0.000 1.010 243 L CA -0.359 54.377 54.840 -0.174 0.000 0.818 243 L CB 1.609 43.642 42.059 -0.043 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.649 109.400 108.800 -0.083 0.000 2.955 244 G HA2 0.534 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 0.000 0.000 0.336 244 G C 0.313 175.330 174.900 0.195 0.000 1.264 244 G CA -0.032 45.180 45.100 0.187 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.234 111.138 108.800 0.174 0.000 2.355 245 G HA2 0.051 4.011 3.960 0.000 0.000 0.175 245 G HA3 0.051 4.011 3.960 0.000 0.000 0.175 245 G C 1.491 176.447 174.900 0.093 0.000 1.624 245 G CA 0.883 46.061 45.100 0.131 0.000 1.021 245 G HN 0.584 nan 8.290 nan 0.000 0.465 246 E N 0.136 120.368 120.200 0.052 0.000 2.082 246 E HA -0.124 4.226 4.350 0.000 0.000 0.215 246 E C 1.689 178.300 176.600 0.018 0.000 1.048 246 E CA 2.703 59.114 56.400 0.019 0.000 0.869 246 E CB -1.013 28.689 29.700 0.002 0.000 0.773 246 E HN 1.400 nan 8.360 nan 0.000 0.466 247 G N 0.275 109.086 108.800 0.019 0.000 3.826 247 G HA2 0.184 4.144 3.960 0.000 0.000 0.194 247 G HA3 0.184 4.144 3.960 0.000 0.000 0.194 247 G C 0.711 175.584 174.900 -0.045 0.000 2.087 247 G CA 0.698 45.792 45.100 -0.009 0.000 1.230 247 G HN 1.241 nan 8.290 nan 0.000 0.393 252 D N 0.324 120.735 120.400 0.019 0.000 2.144 252 D HA -0.011 4.629 4.640 0.000 0.000 0.200 252 D C 1.728 178.025 176.300 -0.005 0.000 0.978 252 D CA 1.577 55.621 54.000 0.074 0.000 0.833 252 D CB -0.138 40.681 40.800 0.032 0.000 0.961 252 D HN 0.282 nan 8.370 nan 0.000 0.470 253 A N 0.743 123.526 122.820 -0.062 0.000 1.933 253 A HA -0.164 4.156 4.320 0.000 0.000 0.218 253 A C 2.379 179.861 177.584 -0.171 0.000 1.175 253 A CA 1.907 53.894 52.037 -0.083 0.000 0.628 253 A CB -0.840 18.118 19.000 -0.070 0.000 0.814 253 A HN 0.168 nan 8.150 nan 0.000 0.444 254 T N -0.459 113.909 114.554 -0.311 0.000 2.674 254 T HA -0.125 4.225 4.350 0.000 0.000 0.265 254 T C 1.519 175.647 174.700 -0.953 0.000 1.039 254 T CA 1.690 63.422 62.100 -0.614 0.000 1.150 254 T CB -0.461 67.931 68.868 -0.794 0.000 0.864 254 T HN 0.395 nan 8.240 nan 0.000 0.427 255 F N 1.690 121.210 119.950 -0.718 0.000 2.202 255 F HA 0.004 4.531 4.527 0.000 0.000 0.301 255 F C 2.601 178.249 175.800 -0.254 0.000 1.082 255 F CA 0.610 58.255 58.000 -0.591 0.000 1.313 255 F CB -0.907 37.894 39.000 -0.332 0.000 1.024 255 F HN 0.141 nan 8.300 nan 0.000 0.495 256 A N -0.177 122.639 122.820 -0.007 0.000 1.898 256 A HA -0.180 4.140 4.320 0.000 0.000 0.216 256 A C 2.379 180.014 177.584 0.084 0.000 1.181 256 A CA 1.946 54.009 52.037 0.043 0.000 0.620 256 A CB -1.162 17.846 19.000 0.014 0.000 0.819 256 A HN 0.401 nan 8.150 nan 0.000 0.442 257 S N -1.455 114.266 115.700 0.036 0.000 2.383 257 S HA -0.184 4.286 4.470 0.000 0.000 0.227 257 S C 1.744 176.535 174.600 0.318 0.000 1.026 257 S CA 1.182 59.474 58.200 0.153 0.000 0.981 257 S CB -0.648 62.620 63.200 0.113 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.180 123.521 121.300 0.068 0.000 2.379 258 W HA 0.176 4.836 4.660 0.000 0.000 0.307 258 W C 2.600 179.150 176.519 0.052 0.000 1.200 258 W CA 0.270 57.644 57.345 0.049 0.000 1.297 258 W CB -1.305 28.182 29.460 0.044 0.000 1.140 258 W HN 0.519 nan 8.180 nan 0.000 0.507 259 E N -0.545 119.844 120.200 0.316 0.000 2.097 259 E HA -0.328 4.022 4.350 0.000 0.000 0.196 259 E C 2.115 178.809 176.600 0.158 0.000 1.000 259 E CA 2.004 58.520 56.400 0.194 0.000 0.804 259 E CB -0.291 29.501 29.700 0.152 0.000 0.740 259 E HN 0.318 nan 8.360 nan 0.000 0.454 260 H N -0.168 118.964 119.070 0.105 0.000 2.299 260 H HA 0.037 4.593 4.556 0.000 0.000 0.302 260 H C 1.779 177.150 175.328 0.071 0.000 1.078 260 H CA 2.210 58.302 56.048 0.073 0.000 1.323 260 H CB -0.473 29.327 29.762 0.063 0.000 1.381 260 H HN 0.203 nan 8.280 nan 0.000 0.498 261 A N 0.629 123.385 122.820 -0.106 0.000 1.940 261 A HA -0.116 4.204 4.320 0.000 0.000 0.219 261 A C 2.259 179.771 177.584 -0.120 0.000 1.176 261 A CA 1.502 53.447 52.037 -0.153 0.000 0.631 261 A CB -0.875 18.142 19.000 0.028 0.000 0.814 261 A HN 0.446 nan 8.150 nan 0.000 0.446 262 L N 0.521 121.722 121.223 -0.037 0.000 2.349 262 L HA -0.114 4.226 4.340 0.000 0.000 0.220 262 L C 2.645 179.489 176.870 -0.043 0.000 1.130 262 L CA 2.315 57.142 54.840 -0.021 0.000 0.791 262 L CB -0.881 41.194 42.059 0.028 0.000 0.918 262 L HN 0.683 nan 8.230 nan 0.000 0.444 263 T N -4.731 109.768 114.554 -0.091 0.000 3.065 263 T HA 0.100 4.450 4.350 0.000 0.000 0.252 263 T C 0.809 175.452 174.700 -0.095 0.000 1.099 263 T CA -0.407 61.647 62.100 -0.077 0.000 1.063 263 T CB -0.116 68.711 68.868 -0.069 0.000 0.948 263 T HN -0.105 nan 8.240 nan 0.000 0.506 264 L N 2.604 123.745 121.223 -0.137 0.000 2.467 264 L HA 0.370 4.710 4.340 0.000 0.000 0.270 264 L C -2.187 174.642 176.870 -0.068 0.000 1.205 264 L CA -2.260 52.515 54.840 -0.108 0.000 0.828 264 L CB -0.325 41.661 42.059 -0.122 0.000 1.101 264 L HN 0.042 nan 8.230 nan 0.000 0.479 265 P HA 0.209 nan 4.420 nan 0.000 0.263 265 P C 0.730 177.993 177.300 -0.062 0.000 1.195 265 P CA 0.944 64.013 63.100 -0.051 0.000 0.762 265 P CB 0.529 32.203 31.700 -0.043 0.000 0.799 266 G N 1.675 110.433 108.800 -0.071 0.000 2.241 266 G HA2 -0.243 3.718 3.960 0.000 0.000 0.244 266 G HA3 -0.243 3.718 3.960 0.000 0.000 0.244 266 G C 0.157 175.001 174.900 -0.093 0.000 0.998 266 G CA -0.100 44.941 45.100 -0.099 0.000 0.621 266 G HN 0.537 nan 8.290 nan 0.000 0.519 267 V N 2.252 122.129 119.914 -0.061 0.000 2.479 267 V HA 0.339 4.459 4.120 0.000 0.000 0.281 267 V C 1.478 177.569 176.094 -0.005 0.000 1.031 267 V CA 0.296 62.574 62.300 -0.036 0.000 1.038 267 V CB 1.327 33.127 31.823 -0.040 0.000 0.981 267 V HN 0.344 nan 8.190 nan 0.000 0.478 268 R N 2.983 123.510 120.500 0.044 0.000 2.397 268 R HA 0.408 4.748 4.340 0.000 0.000 0.241 268 R C 0.700 177.090 176.300 0.149 0.000 0.914 268 R CA 0.667 56.839 56.100 0.121 0.000 1.071 268 R CB 1.105 31.538 30.300 0.221 0.000 1.116 268 R HN 0.963 nan 8.270 nan 0.000 0.524 269 G N 0.230 109.081 108.800 0.085 0.000 2.373 269 G HA2 0.116 4.076 3.960 0.000 0.000 0.250 269 G HA3 0.116 4.076 3.960 0.000 0.000 0.250 269 G C -2.163 172.723 174.900 -0.023 0.000 1.304 269 G CA -0.826 44.300 45.100 0.042 0.000 0.948 269 G HN -0.036 nan 8.290 nan 0.000 0.474 270 L N 0.018 121.231 121.223 -0.016 0.000 2.354 270 L HA 0.870 5.210 4.340 0.000 0.000 0.264 270 L C 0.099 176.986 176.870 0.028 0.000 1.008 270 L CA -0.538 54.260 54.840 -0.071 0.000 0.819 270 L CB 2.229 44.188 42.059 -0.167 0.000 1.339 270 L HN 0.653 nan 8.230 nan 0.000 0.420 271 T N 1.426 115.938 114.554 -0.071 0.000 3.296 271 T HA 0.452 4.802 4.350 0.000 0.000 0.333 271 T C -0.742 173.916 174.700 -0.070 0.000 1.280 271 T CA -0.231 61.824 62.100 -0.076 0.000 1.558 271 T CB 0.532 69.316 68.868 -0.140 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.075 120.984 119.914 -0.008 0.000 2.630 272 V HA 0.881 5.001 4.120 0.000 0.000 0.305 272 V C 0.948 177.108 176.094 0.109 0.000 1.046 272 V CA -0.190 62.121 62.300 0.017 0.000 0.934 272 V CB 1.968 33.770 31.823 -0.033 0.000 1.003 272 V HN 0.773 nan 8.190 nan 0.000 0.451 273 G N 2.282 111.176 108.800 0.156 0.000 2.465 273 G HA2 0.100 4.060 3.960 0.000 0.000 0.178 273 G HA3 0.100 4.060 3.960 0.000 0.000 0.178 273 G C 1.077 176.062 174.900 0.143 0.000 1.591 273 G CA -0.112 45.103 45.100 0.191 0.000 0.689 273 G HN 0.551 nan 8.290 nan 0.000 0.708 274 R N 0.564 121.091 120.500 0.045 0.000 2.159 274 R HA -0.103 4.237 4.340 0.000 0.000 0.252 274 R C 2.538 178.902 176.300 0.107 0.000 1.144 274 R CA 2.455 58.549 56.100 -0.010 0.000 0.961 274 R CB -1.285 28.973 30.300 -0.069 0.000 0.877 274 R HN 0.368 nan 8.270 nan 0.000 0.444 275 T N 0.616 115.254 114.554 0.141 0.000 2.857 275 T HA 0.053 4.403 4.350 0.000 0.000 0.266 275 T C 1.690 176.497 174.700 0.179 0.000 1.048 275 T CA 1.028 63.217 62.100 0.148 0.000 1.139 275 T CB -0.034 68.942 68.868 0.179 0.000 0.874 275 T HN 0.103 nan 8.240 nan 0.000 0.455 276 L N -0.119 121.241 121.223 0.229 0.000 2.162 276 L HA 0.254 4.594 4.340 0.000 0.000 0.205 276 L C 0.721 177.680 176.870 0.148 0.000 1.086 276 L CA 0.456 55.440 54.840 0.239 0.000 0.778 276 L CB -0.219 42.029 42.059 0.314 0.000 0.928 276 L HN 0.162 nan 8.230 nan 0.000 0.446 277 L N -1.257 120.044 121.223 0.130 0.000 2.399 277 L HA 0.198 4.538 4.340 0.000 0.000 0.265 277 L C -0.255 176.673 176.870 0.097 0.000 1.089 277 L CA -0.774 54.072 54.840 0.009 0.000 0.802 277 L CB 0.417 42.519 42.059 0.072 0.000 1.180 277 L HN 0.055 nan 8.230 nan 0.000 0.454 278 Y N -0.658 119.659 120.300 0.028 0.000 3.168 278 Y HA -0.203 4.347 4.550 0.000 0.000 0.207 278 Y C -2.114 173.800 175.900 0.022 0.000 1.280 278 Y CA -0.826 57.283 58.100 0.015 0.000 1.235 278 Y CB -2.273 36.180 38.460 -0.012 0.000 1.370 278 Y HN 0.424 nan 8.280 nan 0.000 0.537 279 P HA -0.032 nan 4.420 nan 0.000 0.269 279 P C 0.990 178.338 177.300 0.081 0.000 1.215 279 P CA 0.025 63.183 63.100 0.096 0.000 0.780 279 P CB 0.757 32.509 31.700 0.086 0.000 0.898 280 Q N 0.758 120.596 119.800 0.062 0.000 2.297 280 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 280 Q C 0.620 176.645 176.000 0.042 0.000 0.981 280 Q CA 1.426 57.256 55.803 0.045 0.000 0.876 280 Q CB 0.001 28.755 28.738 0.027 0.000 0.921 280 Q HN 0.578 nan 8.270 nan 0.000 0.446 281 D N -2.153 118.274 120.400 0.046 0.000 2.538 281 D HA 0.219 4.859 4.640 0.000 0.000 0.262 281 D C 0.128 176.449 176.300 0.036 0.000 1.186 281 D CA -0.218 53.804 54.000 0.037 0.000 1.090 281 D CB -0.140 40.681 40.800 0.036 0.000 1.187 281 D HN -0.024 nan 8.370 nan 0.000 0.614 282 G N -0.824 107.993 108.800 0.028 0.000 4.928 282 G HA2 0.358 4.319 3.960 0.000 0.000 0.321 282 G HA3 0.358 4.319 3.960 0.000 0.000 0.321 282 G C -0.905 174.006 174.900 0.018 0.000 1.455 282 G CA -0.386 44.727 45.100 0.022 0.000 1.081 282 G HN 0.367 nan 8.290 nan 0.000 0.569 283 D N 1.427 121.842 120.400 0.024 0.000 2.668 283 D HA 0.074 4.714 4.640 0.000 0.000 0.247 283 D C 1.418 177.738 176.300 0.034 0.000 1.268 283 D CA -0.362 53.652 54.000 0.024 0.000 0.842 283 D CB 1.317 42.133 40.800 0.026 0.000 1.399 283 D HN -0.016 nan 8.370 nan 0.000 0.530 284 V N 1.392 121.316 119.914 0.016 0.000 2.282 284 V HA -0.269 3.851 4.120 0.000 0.000 0.249 284 V C 2.588 178.711 176.094 0.049 0.000 1.057 284 V CA 2.475 64.787 62.300 0.020 0.000 1.032 284 V CB -0.452 31.355 31.823 -0.027 0.000 0.645 284 V HN 0.557 nan 8.190 nan 0.000 0.447 285 A N -0.430 122.411 122.820 0.034 0.000 1.972 285 A HA -0.061 4.259 4.320 0.000 0.000 0.219 285 A C 2.373 179.986 177.584 0.048 0.000 1.169 285 A CA 1.987 54.049 52.037 0.042 0.000 0.635 285 A CB -0.594 18.421 19.000 0.025 0.000 0.810 285 A HN 0.580 nan 8.150 nan 0.000 0.446 286 A N -0.086 122.758 122.820 0.040 0.000 1.854 286 A HA 0.243 4.563 4.320 0.000 0.000 0.214 286 A C 2.529 180.134 177.584 0.034 0.000 1.192 286 A CA 1.857 53.908 52.037 0.023 0.000 0.611 286 A CB -1.109 17.899 19.000 0.014 0.000 0.832 286 A HN 1.010 nan 8.150 nan 0.000 0.442 287 A N -0.469 122.411 122.820 0.100 0.000 1.908 287 A HA -0.032 4.288 4.320 0.000 0.000 0.218 287 A C 2.244 179.971 177.584 0.239 0.000 1.181 287 A CA 1.926 54.090 52.037 0.212 0.000 0.627 287 A CB -1.029 18.140 19.000 0.282 0.000 0.818 287 A HN 0.395 nan 8.150 nan 0.000 0.445 288 V N 0.644 120.690 119.914 0.220 0.000 2.295 288 V HA -0.254 3.866 4.120 0.000 0.000 0.246 288 V C 2.195 178.418 176.094 0.214 0.000 1.049 288 V CA 2.316 64.796 62.300 0.299 0.000 1.024 288 V CB -0.847 31.124 31.823 0.246 0.000 0.648 288 V HN 0.500 nan 8.190 nan 0.000 0.447 289 D N -0.113 120.355 120.400 0.113 0.000 2.149 289 D HA -0.141 4.499 4.640 0.000 0.000 0.198 289 D C 2.265 178.548 176.300 -0.028 0.000 0.990 289 D CA 1.850 55.882 54.000 0.052 0.000 0.839 289 D CB -0.319 40.494 40.800 0.022 0.000 0.948 289 D HN 0.432 nan 8.370 nan 0.000 0.460 290 T N 0.558 115.054 114.554 -0.096 0.000 2.737 290 T HA -0.095 4.255 4.350 0.000 0.000 0.265 290 T C 2.036 176.620 174.700 -0.193 0.000 1.038 290 T CA 1.537 63.477 62.100 -0.266 0.000 1.144 290 T CB -0.253 68.214 68.868 -0.667 0.000 0.866 290 T HN 0.196 nan 8.240 nan 0.000 0.434 291 A N 1.471 124.261 122.820 -0.050 0.000 1.898 291 A HA 0.214 4.534 4.320 0.000 0.000 0.216 291 A C 2.664 179.961 177.584 -0.479 0.000 1.181 291 A CA 1.748 53.729 52.037 -0.093 0.000 0.620 291 A CB -1.148 17.828 19.000 -0.040 0.000 0.819 291 A HN 0.492 nan 8.150 nan 0.000 0.442 292 A N 0.026 122.580 122.820 -0.443 0.000 1.917 292 A HA -0.224 4.096 4.320 0.000 0.000 0.219 292 A C 2.245 179.734 177.584 -0.159 0.000 1.182 292 A CA 1.688 53.541 52.037 -0.307 0.000 0.633 292 A CB -0.514 18.539 19.000 0.088 0.000 0.819 292 A HN 0.559 nan 8.150 nan 0.000 0.448 293 R N -1.345 119.100 120.500 -0.091 0.000 2.115 293 R HA -0.046 4.294 4.340 0.000 0.000 0.230 293 R C 1.821 178.097 176.300 -0.039 0.000 1.111 293 R CA 1.107 57.185 56.100 -0.036 0.000 0.976 293 R CB -0.419 29.855 30.300 -0.044 0.000 0.870 293 R HN 0.401 nan 8.270 nan 0.000 0.445 294 L N -0.074 121.106 121.223 -0.073 0.000 2.141 294 L HA -0.111 4.229 4.340 0.000 0.000 0.209 294 L C 2.137 178.985 176.870 -0.037 0.000 1.094 294 L CA 1.348 56.175 54.840 -0.021 0.000 0.763 294 L CB -0.228 41.863 42.059 0.053 0.000 0.908 294 L HN -0.059 nan 8.230 nan 0.000 0.437 295 V N -1.865 117.967 119.914 -0.138 0.000 2.379 295 V HA -0.124 3.996 4.120 0.000 0.000 0.243 295 V C 0.536 176.648 176.094 0.030 0.000 1.035 295 V CA 0.740 62.959 62.300 -0.136 0.000 1.035 295 V CB -0.514 31.094 31.823 -0.358 0.000 0.673 295 V HN 0.400 nan 8.190 nan 0.000 0.457 296 H N 0.535 119.605 119.070 0.000 0.000 2.700 296 H HA 0.216 4.772 4.556 0.000 0.000 0.269 296 H C 1.160 176.495 175.328 0.013 0.000 1.222 296 H CA 0.209 56.272 56.048 0.025 0.000 1.254 296 H CB 0.825 30.617 29.762 0.051 0.000 1.413 296 H HN 0.333 nan 8.280 nan 0.000 0.507 297 T N -1.235 113.394 114.554 0.126 0.000 3.160 297 T HA -0.106 4.244 4.350 0.000 0.000 0.257 297 T C 0.556 175.288 174.700 0.053 0.000 1.147 297 T CA 0.050 62.191 62.100 0.068 0.000 1.064 297 T CB -0.024 68.872 68.868 0.047 0.000 0.949 297 T HN 0.645 nan 8.240 nan 0.000 0.526 298 D N 1.301 121.734 120.400 0.056 0.000 2.746 298 D HA -0.120 4.520 4.640 0.000 0.000 0.236 298 D C 0.145 176.453 176.300 0.013 0.000 1.129 298 D CA 0.535 54.550 54.000 0.024 0.000 0.691 298 D CB -1.802 39.014 40.800 0.026 0.000 1.077 298 D HN 0.590 nan 8.370 nan 0.000 0.432 299 I N 0.000 120.579 120.570 0.014 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.306 61.300 0.011 0.000 1.566 299 I CB 0.000 38.008 38.000 0.014 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494