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 1gg1_1_B DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLESGEP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.869 176.870 -0.001 0.000 1.165 8 L CA 0.000 54.840 54.840 0.000 0.000 0.813 8 L CB 0.000 42.059 42.059 0.000 0.000 0.961 9 R N 1.472 121.970 120.500 -0.003 0.000 2.515 9 R HA 0.416 4.756 4.340 0.001 0.000 0.294 9 R C -0.506 175.788 176.300 -0.010 0.000 1.021 9 R CA -0.232 55.865 56.100 -0.005 0.000 1.081 9 R CB 0.280 30.576 30.300 -0.005 0.000 1.263 9 R HN 0.239 nan 8.270 nan 0.000 0.557 10 I N 1.999 122.564 120.570 -0.009 0.000 2.287 10 I HA 0.094 4.265 4.170 0.001 0.000 0.290 10 I C 1.494 177.606 176.117 -0.009 0.000 1.069 10 I CA 0.116 61.409 61.300 -0.012 0.000 1.237 10 I CB 0.800 38.794 38.000 -0.009 0.000 1.418 10 I HN 0.136 nan 8.210 nan 0.000 0.481 11 K N 6.412 126.804 120.400 -0.013 0.000 2.031 11 K HA -0.050 4.271 4.320 0.001 0.000 0.205 11 K C 0.687 177.285 176.600 -0.002 0.000 1.049 11 K CA 1.332 57.615 56.287 -0.006 0.000 0.939 11 K CB -0.114 32.383 32.500 -0.006 0.000 0.717 11 K HN 0.807 nan 8.250 nan 0.000 0.438 12 E N -1.985 118.210 120.200 -0.008 0.000 2.407 12 E HA 0.622 4.973 4.350 0.001 0.000 0.279 12 E C -1.427 175.170 176.600 -0.006 0.000 1.012 12 E CA -0.894 55.505 56.400 -0.002 0.000 0.800 12 E CB 1.509 31.214 29.700 0.008 0.000 1.276 12 E HN 0.067 nan 8.360 nan 0.000 0.452 13 I N 1.265 121.836 120.570 0.002 0.000 2.436 13 I HA 0.441 4.612 4.170 0.001 0.000 0.289 13 I C -0.606 175.519 176.117 0.012 0.000 1.010 13 I CA -0.909 60.394 61.300 0.004 0.000 1.098 13 I CB 1.790 39.794 38.000 0.008 0.000 1.266 13 I HN 0.452 nan 8.210 nan 0.000 0.434 14 K N 4.899 125.307 120.400 0.013 0.000 2.385 14 K HA 0.407 4.728 4.320 0.001 0.000 0.248 14 K C -0.722 175.892 176.600 0.024 0.000 0.955 14 K CA -0.883 55.416 56.287 0.020 0.000 0.816 14 K CB 2.305 34.820 32.500 0.024 0.000 1.250 14 K HN 0.471 nan 8.250 nan 0.000 0.434 15 E N 2.018 122.236 120.200 0.030 0.000 2.414 15 E HA 0.003 4.354 4.350 0.001 0.000 0.263 15 E C -0.683 175.938 176.600 0.035 0.000 1.000 15 E CA -0.097 56.325 56.400 0.036 0.000 0.914 15 E CB 0.584 30.306 29.700 0.038 0.000 0.948 15 E HN 0.161 nan 8.360 nan 0.000 0.444 16 L N 3.883 125.133 121.223 0.045 0.000 2.333 16 L HA 0.286 4.626 4.340 0.001 0.000 0.280 16 L C -0.788 176.127 176.870 0.076 0.000 1.004 16 L CA -0.537 54.331 54.840 0.046 0.000 0.820 16 L CB 1.261 43.351 42.059 0.051 0.000 1.247 16 L HN 0.494 nan 8.230 nan 0.000 0.416 17 L N 7.140 128.408 121.223 0.075 0.000 2.514 17 L HA 0.237 4.577 4.340 0.001 0.000 0.280 17 L C -1.791 175.192 176.870 0.188 0.000 1.223 17 L CA -1.240 53.661 54.840 0.103 0.000 0.864 17 L CB 0.175 42.294 42.059 0.099 0.000 1.118 17 L HN 0.549 nan 8.230 nan 0.000 0.494 18 P HA 0.218 nan 4.420 nan 0.000 0.279 18 P C -2.395 174.805 177.300 -0.167 0.000 1.252 18 P CA -1.873 61.212 63.100 -0.025 0.000 0.811 18 P CB 0.666 32.306 31.700 -0.101 0.000 1.035 19 P HA -0.175 nan 4.420 nan 0.000 0.216 19 P C 1.603 178.634 177.300 -0.448 0.000 1.153 19 P CA 1.492 64.072 63.100 -0.868 0.000 0.858 19 P CB -0.512 30.597 31.700 -0.985 0.000 0.789 20 V N -2.402 117.210 119.914 -0.504 0.000 2.568 20 V HA -0.223 3.897 4.120 0.001 0.000 0.253 20 V C 2.241 178.184 176.094 -0.252 0.000 1.072 20 V CA 1.896 63.916 62.300 -0.467 0.000 1.084 20 V CB -2.177 29.201 31.823 -0.741 0.000 0.676 20 V HN 0.056 nan 8.190 nan 0.000 0.469 21 A N 0.578 123.297 122.820 -0.169 0.000 1.898 21 A HA 0.009 4.329 4.320 0.001 0.000 0.216 21 A C 2.230 179.784 177.584 -0.049 0.000 1.181 21 A CA 1.849 53.836 52.037 -0.083 0.000 0.620 21 A CB -0.499 18.484 19.000 -0.028 0.000 0.819 21 A HN 0.450 nan 8.150 nan 0.000 0.442 22 L N -0.411 120.823 121.223 0.019 0.000 2.072 22 L HA -0.077 4.263 4.340 0.001 0.000 0.205 22 L C 2.553 179.475 176.870 0.087 0.000 1.079 22 L CA 1.359 56.275 54.840 0.127 0.000 0.752 22 L CB -1.422 40.791 42.059 0.256 0.000 0.906 22 L HN 0.396 nan 8.230 nan 0.000 0.436 23 L N -0.674 120.540 121.223 -0.016 0.000 2.083 23 L HA -0.197 4.144 4.340 0.001 0.000 0.209 23 L C 2.647 179.488 176.870 -0.047 0.000 1.083 23 L CA 1.057 55.876 54.840 -0.035 0.000 0.752 23 L CB -0.421 41.564 42.059 -0.122 0.000 0.899 23 L HN 0.274 nan 8.230 nan 0.000 0.433 24 E N 0.184 120.329 120.200 -0.092 0.000 2.072 24 E HA -0.208 4.142 4.350 0.001 0.000 0.190 24 E C 2.084 178.599 176.600 -0.142 0.000 0.982 24 E CA 0.957 57.297 56.400 -0.099 0.000 0.803 24 E CB -0.014 29.624 29.700 -0.102 0.000 0.755 24 E HN 0.387 nan 8.360 nan 0.000 0.453 25 K N -0.320 119.946 120.400 -0.223 0.000 2.057 25 K HA -0.051 4.270 4.320 0.001 0.000 0.206 25 K C 0.179 176.400 176.600 -0.633 0.000 1.050 25 K CA 0.784 56.772 56.287 -0.499 0.000 0.935 25 K CB 0.118 32.177 32.500 -0.735 0.000 0.715 25 K HN -0.040 nan 8.250 nan 0.000 0.439 26 F N 2.453 122.391 119.950 -0.019 0.000 2.449 26 F HA 0.335 4.863 4.527 0.000 0.000 0.329 26 F C -2.264 173.527 175.800 -0.016 0.000 1.245 26 F CA -2.473 55.518 58.000 -0.014 0.000 1.193 26 F CB 1.146 40.139 39.000 -0.012 0.000 1.425 26 F HN -0.049 nan 8.300 nan 0.000 0.544 27 P HA 0.163 nan 4.420 nan 0.000 0.274 27 P C -0.283 177.056 177.300 0.065 0.000 1.231 27 P CA -0.190 62.943 63.100 0.055 0.000 0.790 27 P CB 1.209 32.919 31.700 0.016 0.000 0.951 28 A N 2.350 125.195 122.820 0.042 0.000 2.440 28 A HA 0.416 4.737 4.320 0.001 0.000 0.251 28 A C 0.927 178.528 177.584 0.027 0.000 1.089 28 A CA -0.024 52.035 52.037 0.036 0.000 0.779 28 A CB -0.656 18.357 19.000 0.021 0.000 1.022 28 A HN 0.646 nan 8.150 nan 0.000 0.492 29 T N -0.351 114.220 114.554 0.028 0.000 2.816 29 T HA 0.250 4.600 4.350 0.001 0.000 0.282 29 T C 1.022 175.728 174.700 0.009 0.000 0.993 29 T CA 0.232 62.345 62.100 0.022 0.000 0.994 29 T CB 0.900 69.783 68.868 0.025 0.000 1.025 29 T HN 0.763 nan 8.240 nan 0.000 0.529 30 E N 0.565 120.769 120.200 0.007 0.000 2.085 30 E HA -0.284 4.066 4.350 0.001 0.000 0.194 30 E C 1.878 178.471 176.600 -0.012 0.000 0.994 30 E CA 1.566 57.965 56.400 -0.002 0.000 0.801 30 E CB -0.195 29.507 29.700 0.005 0.000 0.743 30 E HN 0.703 nan 8.360 nan 0.000 0.453 31 N N -0.143 118.557 118.700 -0.001 0.000 2.188 31 N HA -0.090 4.650 4.740 0.001 0.000 0.184 31 N C 1.518 177.020 175.510 -0.012 0.000 1.018 31 N CA 1.419 54.467 53.050 -0.003 0.000 0.858 31 N CB -0.173 38.322 38.487 0.013 0.000 0.989 31 N HN 0.281 nan 8.380 nan 0.000 0.426 32 A N 0.232 123.051 122.820 -0.001 0.000 1.898 32 A HA 0.087 4.407 4.320 0.001 0.000 0.216 32 A C 2.291 179.865 177.584 -0.017 0.000 1.181 32 A CA 1.720 53.759 52.037 0.003 0.000 0.620 32 A CB -1.120 17.892 19.000 0.019 0.000 0.819 32 A HN 0.368 nan 8.150 nan 0.000 0.442 33 A N 0.265 123.069 122.820 -0.026 0.000 1.902 33 A HA -0.216 4.105 4.320 0.001 0.000 0.217 33 A C 1.914 179.432 177.584 -0.110 0.000 1.181 33 A CA 1.691 53.701 52.037 -0.044 0.000 0.623 33 A CB -0.867 18.113 19.000 -0.033 0.000 0.818 33 A HN 0.724 nan 8.150 nan 0.000 0.443 34 N N -0.825 117.780 118.700 -0.158 0.000 2.120 34 N HA -0.121 4.619 4.740 0.001 0.000 0.188 34 N C 1.646 176.906 175.510 -0.417 0.000 1.024 34 N CA 1.622 54.443 53.050 -0.382 0.000 0.852 34 N CB -0.245 38.077 38.487 -0.275 0.000 1.003 34 N HN 0.455 nan 8.380 nan 0.000 0.424 35 T N 0.772 115.237 114.554 -0.149 0.000 2.684 35 T HA -0.108 4.242 4.350 0.001 0.000 0.267 35 T C 2.153 176.846 174.700 -0.013 0.000 1.036 35 T CA 0.934 63.011 62.100 -0.038 0.000 1.148 35 T CB -0.307 68.567 68.868 0.011 0.000 0.863 35 T HN 0.009 nan 8.240 nan 0.000 0.436 36 V N 1.521 121.422 119.914 -0.022 0.000 2.307 36 V HA -0.124 3.996 4.120 0.001 0.000 0.245 36 V C 2.886 178.990 176.094 0.017 0.000 1.045 36 V CA 1.672 63.984 62.300 0.019 0.000 1.024 36 V CB -1.203 30.633 31.823 0.021 0.000 0.651 36 V HN 0.529 nan 8.190 nan 0.000 0.449 37 A N -0.843 121.947 122.820 -0.050 0.000 1.902 37 A HA -0.246 4.074 4.320 0.001 0.000 0.217 37 A C 2.074 179.717 177.584 0.097 0.000 1.181 37 A CA 1.935 53.965 52.037 -0.011 0.000 0.623 37 A CB -0.745 18.218 19.000 -0.062 0.000 0.818 37 A HN 0.661 nan 8.150 nan 0.000 0.443 38 H N -0.230 118.868 119.070 0.046 0.000 2.389 38 H HA 0.082 4.638 4.556 0.000 0.000 0.299 38 H C 2.476 177.839 175.328 0.058 0.000 1.081 38 H CA 1.062 57.138 56.048 0.047 0.000 1.345 38 H CB -0.744 29.042 29.762 0.040 0.000 1.393 38 H HN 0.509 nan 8.280 nan 0.000 0.520 39 A N 1.172 124.101 122.820 0.182 0.000 1.898 39 A HA -0.149 4.172 4.320 0.001 0.000 0.216 39 A C 2.474 180.147 177.584 0.147 0.000 1.181 39 A CA 1.273 53.395 52.037 0.142 0.000 0.620 39 A CB -0.319 18.753 19.000 0.120 0.000 0.819 39 A HN 0.294 nan 8.150 nan 0.000 0.442 40 R N -0.395 120.191 120.500 0.144 0.000 2.081 40 R HA -0.128 4.212 4.340 0.001 0.000 0.235 40 R C 2.380 178.777 176.300 0.162 0.000 1.131 40 R CA 1.643 57.834 56.100 0.150 0.000 0.960 40 R CB -0.268 30.098 30.300 0.110 0.000 0.856 40 R HN 0.619 nan 8.270 nan 0.000 0.436 41 K N 0.706 121.195 120.400 0.148 0.000 2.057 41 K HA -0.100 4.220 4.320 0.001 0.000 0.206 41 K C 2.052 178.753 176.600 0.168 0.000 1.050 41 K CA 1.390 57.769 56.287 0.154 0.000 0.935 41 K CB -0.083 32.498 32.500 0.134 0.000 0.715 41 K HN 0.149 nan 8.250 nan 0.000 0.439 42 A N 1.453 124.353 122.820 0.134 0.000 1.902 42 A HA -0.116 4.204 4.320 0.001 0.000 0.217 42 A C 2.082 179.725 177.584 0.098 0.000 1.181 42 A CA 1.418 53.513 52.037 0.097 0.000 0.623 42 A CB -0.523 18.522 19.000 0.075 0.000 0.818 42 A HN 0.360 nan 8.150 nan 0.000 0.443 43 I N -1.387 119.261 120.570 0.129 0.000 2.252 43 I HA -0.243 3.927 4.170 0.001 0.000 0.245 43 I C 2.493 178.696 176.117 0.144 0.000 1.102 43 I CA 1.742 63.120 61.300 0.131 0.000 1.385 43 I CB -0.511 37.610 38.000 0.202 0.000 1.064 43 I HN 0.580 nan 8.210 nan 0.000 0.414 44 H N 1.735 120.862 119.070 0.094 0.000 2.352 44 H HA -0.167 4.390 4.556 0.000 0.000 0.299 44 H C 2.158 177.523 175.328 0.061 0.000 1.097 44 H CA 1.825 57.923 56.048 0.083 0.000 1.311 44 H CB 0.054 29.861 29.762 0.075 0.000 1.377 44 H HN 0.092 nan 8.280 nan 0.000 0.504 45 K N -0.199 120.217 120.400 0.027 0.000 2.097 45 K HA -0.110 4.210 4.320 0.001 0.000 0.206 45 K C 2.250 178.813 176.600 -0.062 0.000 1.049 45 K CA 1.595 57.861 56.287 -0.034 0.000 0.933 45 K CB -0.041 32.483 32.500 0.039 0.000 0.717 45 K HN 0.387 nan 8.250 nan 0.000 0.442 46 I N 0.902 121.452 120.570 -0.032 0.000 2.353 46 I HA -0.237 3.933 4.170 0.001 0.000 0.248 46 I C 2.039 178.122 176.117 -0.056 0.000 1.119 46 I CA 0.921 62.199 61.300 -0.037 0.000 1.417 46 I CB -0.074 37.909 38.000 -0.028 0.000 1.078 46 I HN 0.102 nan 8.210 nan 0.000 0.421 47 L N 0.243 121.427 121.223 -0.066 0.000 2.217 47 L HA -0.123 4.217 4.340 0.001 0.000 0.211 47 L C 2.121 178.937 176.870 -0.089 0.000 1.107 47 L CA 0.840 55.646 54.840 -0.057 0.000 0.783 47 L CB -0.450 41.606 42.059 -0.006 0.000 0.919 47 L HN 0.124 nan 8.230 nan 0.000 0.442 48 K N 0.322 120.617 120.400 -0.175 0.000 2.487 48 K HA 0.111 4.431 4.320 0.001 0.000 0.192 48 K C 1.296 177.849 176.600 -0.079 0.000 1.027 48 K CA 0.764 56.956 56.287 -0.159 0.000 1.054 48 K CB -0.015 32.323 32.500 -0.271 0.000 0.824 48 K HN 0.352 nan 8.250 nan 0.000 0.510 49 G N 1.663 110.425 108.800 -0.062 0.000 2.143 49 G HA2 -0.317 3.643 3.960 0.001 0.000 0.248 49 G HA3 -0.317 3.643 3.960 0.001 0.000 0.248 49 G C 0.441 175.324 174.900 -0.028 0.000 0.991 49 G CA 0.541 45.620 45.100 -0.034 0.000 0.689 49 G HN 0.486 nan 8.290 nan 0.000 0.522 50 N N -0.025 118.654 118.700 -0.035 0.000 2.336 50 N HA 0.284 5.024 4.740 0.001 0.000 0.189 50 N C -0.127 175.376 175.510 -0.011 0.000 1.113 50 N CA 0.364 53.403 53.050 -0.018 0.000 0.858 50 N CB 0.359 38.838 38.487 -0.014 0.000 0.970 50 N HN 0.409 nan 8.380 nan 0.000 0.471 51 D N -0.275 120.115 120.400 -0.016 0.000 2.947 51 D HA 0.044 4.684 4.640 0.001 0.000 0.224 51 D C -0.961 175.331 176.300 -0.013 0.000 1.230 51 D CA -0.718 53.276 54.000 -0.010 0.000 0.871 51 D CB 1.279 42.075 40.800 -0.006 0.000 1.671 51 D HN 0.014 nan 8.370 nan 0.000 0.507 52 D N 1.707 122.101 120.400 -0.010 0.000 2.342 52 D HA 0.078 4.718 4.640 0.001 0.000 0.221 52 D C 0.261 176.554 176.300 -0.012 0.000 1.101 52 D CA -0.165 53.829 54.000 -0.010 0.000 0.837 52 D CB 0.082 40.879 40.800 -0.006 0.000 0.938 52 D HN 0.145 nan 8.370 nan 0.000 0.508 53 R N -0.268 120.223 120.500 -0.014 0.000 2.649 53 R HA 0.450 4.791 4.340 0.001 0.000 0.270 53 R C -0.417 175.866 176.300 -0.028 0.000 1.105 53 R CA -0.835 55.254 56.100 -0.018 0.000 1.193 53 R CB 0.769 31.059 30.300 -0.016 0.000 1.120 53 R HN 0.106 nan 8.270 nan 0.000 0.561 54 L N 2.119 123.322 121.223 -0.034 0.000 2.296 54 L HA 0.301 4.641 4.340 0.001 0.000 0.286 54 L C -1.094 175.729 176.870 -0.078 0.000 1.023 54 L CA -0.740 54.069 54.840 -0.052 0.000 0.812 54 L CB 1.392 43.427 42.059 -0.040 0.000 1.223 54 L HN 0.402 nan 8.230 nan 0.000 0.421 55 L N 6.408 127.565 121.223 -0.110 0.000 2.367 55 L HA 0.489 4.829 4.340 0.001 0.000 0.275 55 L C -0.947 175.802 176.870 -0.201 0.000 1.129 55 L CA 0.406 55.152 54.840 -0.155 0.000 0.839 55 L CB 1.016 42.952 42.059 -0.205 0.000 1.133 55 L HN 0.425 nan 8.230 nan 0.000 0.453 56 V N 6.284 126.078 119.914 -0.201 0.000 2.409 56 V HA 0.334 4.455 4.120 0.001 0.000 0.290 56 V C -0.418 175.529 176.094 -0.245 0.000 1.017 56 V CA -0.664 61.502 62.300 -0.224 0.000 0.841 56 V CB 1.634 33.363 31.823 -0.158 0.000 1.003 56 V HN 0.549 nan 8.190 nan 0.000 0.426 57 V N 7.046 126.762 119.914 -0.331 0.000 2.348 57 V HA 0.546 4.667 4.120 0.001 0.000 0.270 57 V C -0.182 175.784 176.094 -0.213 0.000 1.037 57 V CA -0.210 61.903 62.300 -0.312 0.000 0.872 57 V CB 1.256 32.760 31.823 -0.531 0.000 1.002 57 V HN 0.750 nan 8.190 nan 0.000 0.464 58 I N 3.951 124.447 120.570 -0.123 0.000 2.722 58 I HA 0.924 5.094 4.170 0.001 0.000 0.295 58 I C -0.004 176.091 176.117 -0.036 0.000 1.161 58 I CA 0.152 61.396 61.300 -0.094 0.000 1.032 58 I CB 2.171 40.130 38.000 -0.068 0.000 1.244 58 I HN 0.759 nan 8.210 nan 0.000 0.421 59 G N 5.294 114.011 108.800 -0.140 0.000 2.345 59 G HA2 0.189 4.149 3.960 0.001 0.000 0.285 59 G HA3 0.189 4.149 3.960 0.001 0.000 0.285 59 G C -3.402 171.194 174.900 -0.507 0.000 1.297 59 G CA -0.840 44.022 45.100 -0.396 0.000 0.875 59 G HN 0.382 nan 8.290 nan 0.000 0.506 60 P HA 0.215 nan 4.420 nan 0.000 0.268 60 P C 1.253 178.339 177.300 -0.358 0.000 1.208 60 P CA 0.014 62.784 63.100 -0.551 0.000 0.777 60 P CB 1.011 32.309 31.700 -0.670 0.000 0.875 61 C N 1.813 120.987 119.300 -0.210 0.000 2.413 61 C HA -0.043 4.417 4.460 0.001 0.000 0.276 61 C C 0.965 175.878 174.990 -0.128 0.000 1.236 61 C CA 1.776 60.693 59.018 -0.168 0.000 1.735 61 C CB -1.379 26.340 27.740 -0.035 0.000 2.031 61 C HN 0.738 nan 8.230 nan 0.000 0.474 62 S N -0.147 115.554 115.700 0.001 0.000 2.564 62 S HA 0.681 5.151 4.470 0.001 0.000 0.274 62 S C -1.147 173.543 174.600 0.149 0.000 1.124 62 S CA -0.776 57.492 58.200 0.113 0.000 0.869 62 S CB 1.114 64.490 63.200 0.294 0.000 1.105 62 S HN 0.187 nan 8.310 nan 0.000 0.472 63 I N 4.030 124.676 120.570 0.126 0.000 2.325 63 I HA 0.312 4.483 4.170 0.001 0.000 0.291 63 I C 1.228 177.581 176.117 0.393 0.000 1.019 63 I CA -0.214 61.163 61.300 0.128 0.000 1.302 63 I CB 0.544 38.535 38.000 -0.015 0.000 1.401 63 I HN 1.083 nan 8.210 nan 0.000 0.485 64 H N 3.066 122.282 119.070 0.244 0.000 3.360 64 H HA 0.275 4.831 4.556 0.001 0.000 0.262 64 H C -0.810 174.587 175.328 0.115 0.000 1.149 64 H CA -0.215 55.976 56.048 0.238 0.000 1.181 64 H CB 1.252 31.002 29.762 -0.021 0.000 1.564 64 H HN 0.487 nan 8.280 nan 0.000 0.565 65 D N 1.337 121.545 120.400 -0.319 0.000 2.479 65 D HA 0.264 4.904 4.640 0.001 0.000 0.246 65 D C -2.160 174.082 176.300 -0.097 0.000 1.336 65 D CA -1.970 51.880 54.000 -0.250 0.000 0.967 65 D CB 2.225 42.736 40.800 -0.481 0.000 1.275 65 D HN -0.138 nan 8.370 nan 0.000 0.577 66 P HA -0.169 nan 4.420 nan 0.000 0.217 66 P C 1.420 178.739 177.300 0.031 0.000 1.148 66 P CA 0.672 63.789 63.100 0.028 0.000 0.828 66 P CB 0.434 32.153 31.700 0.032 0.000 0.783 67 V N 0.051 119.992 119.914 0.046 0.000 2.270 67 V HA -0.228 3.892 4.120 0.001 0.000 0.245 67 V C 2.445 178.616 176.094 0.129 0.000 1.043 67 V CA 2.280 64.644 62.300 0.106 0.000 1.014 67 V CB -1.751 30.179 31.823 0.178 0.000 0.645 67 V HN 0.106 nan 8.190 nan 0.000 0.447 68 A N -0.113 122.725 122.820 0.030 0.000 1.969 68 A HA -0.011 4.310 4.320 0.001 0.000 0.218 68 A C 2.385 179.981 177.584 0.019 0.000 1.169 68 A CA 1.810 53.773 52.037 -0.124 0.000 0.635 68 A CB -0.666 17.990 19.000 -0.574 0.000 0.810 68 A HN 0.558 nan 8.150 nan 0.000 0.445 69 A N 0.068 122.892 122.820 0.006 0.000 1.902 69 A HA -0.156 4.164 4.320 0.001 0.000 0.217 69 A C 2.118 179.745 177.584 0.071 0.000 1.181 69 A CA 1.740 53.788 52.037 0.018 0.000 0.623 69 A CB -0.384 18.612 19.000 -0.007 0.000 0.818 69 A HN 0.517 nan 8.150 nan 0.000 0.443 70 K N -0.690 119.744 120.400 0.058 0.000 2.097 70 K HA -0.146 4.174 4.320 0.001 0.000 0.205 70 K C 2.097 178.718 176.600 0.035 0.000 1.050 70 K CA 1.379 57.695 56.287 0.049 0.000 0.938 70 K CB -0.096 32.427 32.500 0.038 0.000 0.718 70 K HN 0.724 nan 8.250 nan 0.000 0.442 71 E N 0.372 120.603 120.200 0.052 0.000 2.072 71 E HA -0.230 4.120 4.350 0.001 0.000 0.191 71 E C 1.896 178.450 176.600 -0.076 0.000 0.985 71 E CA 0.998 57.402 56.400 0.007 0.000 0.801 71 E CB -0.151 29.602 29.700 0.088 0.000 0.750 71 E HN 0.318 nan 8.360 nan 0.000 0.452 72 Y N 0.560 120.791 120.300 -0.114 0.000 2.145 72 Y HA -0.188 4.362 4.550 0.001 0.000 0.286 72 Y C 2.139 177.953 175.900 -0.144 0.000 1.145 72 Y CA 1.867 59.872 58.100 -0.158 0.000 1.148 72 Y CB -0.454 37.957 38.460 -0.083 0.000 0.981 72 Y HN 0.169 nan 8.280 nan 0.000 0.507 73 A N -0.633 122.247 122.820 0.100 0.000 1.908 73 A HA -0.209 4.112 4.320 0.001 0.000 0.218 73 A C 2.200 179.745 177.584 -0.064 0.000 1.181 73 A CA 2.328 54.398 52.037 0.055 0.000 0.627 73 A CB -1.367 17.678 19.000 0.075 0.000 0.818 73 A HN 0.522 nan 8.150 nan 0.000 0.445 74 T N -0.105 114.390 114.554 -0.098 0.000 2.684 74 T HA -0.175 4.176 4.350 0.001 0.000 0.267 74 T C 2.048 176.631 174.700 -0.196 0.000 1.036 74 T CA 1.668 63.697 62.100 -0.117 0.000 1.148 74 T CB -0.274 68.528 68.868 -0.111 0.000 0.863 74 T HN 0.552 nan 8.240 nan 0.000 0.436 75 R N 0.268 120.532 120.500 -0.393 0.000 2.081 75 R HA 0.010 4.350 4.340 0.001 0.000 0.235 75 R C 2.417 178.564 176.300 -0.254 0.000 1.131 75 R CA 0.956 56.721 56.100 -0.558 0.000 0.960 75 R CB -0.630 28.799 30.300 -1.451 0.000 0.856 75 R HN 0.224 nan 8.270 nan 0.000 0.436 76 L N 1.100 122.180 121.223 -0.238 0.000 2.056 76 L HA -0.122 4.218 4.340 0.001 0.000 0.207 76 L C 2.117 179.011 176.870 0.041 0.000 1.078 76 L CA 1.351 56.219 54.840 0.046 0.000 0.749 76 L CB -0.562 41.505 42.059 0.013 0.000 0.901 76 L HN 0.109 nan 8.230 nan 0.000 0.433 77 L N -0.053 121.168 121.223 -0.003 0.000 2.042 77 L HA -0.162 4.179 4.340 0.001 0.000 0.210 77 L C 2.511 179.391 176.870 0.017 0.000 1.076 77 L CA 2.144 56.992 54.840 0.012 0.000 0.749 77 L CB -1.140 40.920 42.059 0.001 0.000 0.893 77 L HN 0.288 nan 8.230 nan 0.000 0.432 78 A N -0.840 121.984 122.820 0.007 0.000 1.908 78 A HA -0.200 4.120 4.320 0.001 0.000 0.218 78 A C 2.142 179.752 177.584 0.044 0.000 1.181 78 A CA 2.081 54.130 52.037 0.020 0.000 0.627 78 A CB -0.864 18.143 19.000 0.012 0.000 0.818 78 A HN 0.434 nan 8.150 nan 0.000 0.445 79 L N -0.430 120.837 121.223 0.074 0.000 2.109 79 L HA -0.041 4.299 4.340 0.001 0.000 0.207 79 L C 2.497 179.388 176.870 0.036 0.000 1.086 79 L CA 1.948 56.827 54.840 0.065 0.000 0.760 79 L CB -0.962 41.150 42.059 0.088 0.000 0.910 79 L HN 0.564 nan 8.230 nan 0.000 0.437 80 R N -0.066 120.457 120.500 0.037 0.000 2.091 80 R HA -0.215 4.125 4.340 0.001 0.000 0.238 80 R C 2.083 178.396 176.300 0.021 0.000 1.136 80 R CA 1.915 58.030 56.100 0.025 0.000 0.959 80 R CB -0.103 30.215 30.300 0.030 0.000 0.856 80 R HN 0.388 nan 8.270 nan 0.000 0.437 81 E N -0.060 120.154 120.200 0.023 0.000 2.072 81 E HA -0.201 4.150 4.350 0.001 0.000 0.191 81 E C 1.913 178.522 176.600 0.016 0.000 0.985 81 E CA 1.401 57.813 56.400 0.019 0.000 0.801 81 E CB 0.021 29.733 29.700 0.019 0.000 0.750 81 E HN 0.453 nan 8.360 nan 0.000 0.452 82 E N 0.343 120.553 120.200 0.017 0.000 2.106 82 E HA -0.138 4.212 4.350 0.001 0.000 0.192 82 E C 1.242 177.847 176.600 0.009 0.000 0.984 82 E CA 0.736 57.145 56.400 0.014 0.000 0.806 82 E CB 0.186 29.898 29.700 0.019 0.000 0.750 82 E HN 0.216 nan 8.360 nan 0.000 0.458 83 L N -0.153 121.074 121.223 0.007 0.000 2.818 83 L HA 0.218 4.559 4.340 0.001 0.000 0.243 83 L C 2.194 179.063 176.870 -0.002 0.000 1.185 83 L CA 0.220 55.059 54.840 -0.000 0.000 0.988 83 L CB 0.373 42.428 42.059 -0.006 0.000 1.292 83 L HN 0.006 nan 8.230 nan 0.000 0.519 84 K N -0.404 119.998 120.400 0.002 0.000 2.360 84 K HA -0.172 4.149 4.320 0.001 0.000 0.201 84 K C 1.365 177.964 176.600 -0.001 0.000 1.046 84 K CA 1.680 57.968 56.287 0.002 0.000 0.945 84 K CB -0.485 32.020 32.500 0.007 0.000 0.750 84 K HN 0.261 nan 8.250 nan 0.000 0.464 85 D N -0.037 120.362 120.400 -0.002 0.000 2.277 85 D HA -0.033 4.607 4.640 0.001 0.000 0.208 85 D C 1.296 177.593 176.300 -0.005 0.000 0.962 85 D CA 1.123 55.122 54.000 -0.003 0.000 0.865 85 D CB 0.428 41.226 40.800 -0.002 0.000 0.939 85 D HN 0.645 nan 8.370 nan 0.000 0.510 86 E N -0.730 119.465 120.200 -0.007 0.000 2.364 86 E HA 0.259 4.610 4.350 0.001 0.000 0.203 86 E C 0.209 176.800 176.600 -0.015 0.000 0.888 86 E CA 0.228 56.622 56.400 -0.010 0.000 0.989 86 E CB 0.810 30.504 29.700 -0.009 0.000 0.985 86 E HN 0.113 nan 8.360 nan 0.000 0.499 87 L N 0.653 121.865 121.223 -0.017 0.000 2.362 87 L HA 0.539 4.879 4.340 0.001 0.000 0.271 87 L C -0.521 176.335 176.870 -0.024 0.000 1.002 87 L CA -1.091 53.733 54.840 -0.027 0.000 0.818 87 L CB 1.968 44.007 42.059 -0.033 0.000 1.298 87 L HN -0.176 nan 8.230 nan 0.000 0.420 88 E N 2.980 123.159 120.200 -0.035 0.000 2.103 88 E HA 0.395 4.745 4.350 0.001 0.000 0.254 88 E C -0.910 175.664 176.600 -0.043 0.000 0.940 88 E CA -0.173 56.212 56.400 -0.025 0.000 0.771 88 E CB 0.387 30.072 29.700 -0.024 0.000 1.153 88 E HN 0.397 nan 8.360 nan 0.000 0.428 89 I N 4.139 124.694 120.570 -0.026 0.000 2.416 89 I HA 0.198 4.368 4.170 0.001 0.000 0.288 89 I C -0.489 175.620 176.117 -0.014 0.000 1.051 89 I CA -0.596 60.687 61.300 -0.030 0.000 1.375 89 I CB 1.036 39.031 38.000 -0.007 0.000 1.407 89 I HN 0.218 nan 8.210 nan 0.000 0.516 90 V N 7.533 127.424 119.914 -0.039 0.000 2.588 90 V HA 0.335 4.455 4.120 0.001 0.000 0.304 90 V C -0.017 176.082 176.094 0.007 0.000 1.042 90 V CA -0.700 61.594 62.300 -0.010 0.000 0.877 90 V CB 1.914 33.710 31.823 -0.044 0.000 0.996 90 V HN 0.688 nan 8.190 nan 0.000 0.425 91 M N 4.589 124.221 119.600 0.053 0.000 2.185 91 M HA 0.433 4.914 4.480 0.001 0.000 0.357 91 M C 0.249 176.577 176.300 0.047 0.000 1.260 91 M CA -0.326 55.015 55.300 0.069 0.000 1.124 91 M CB 0.463 33.126 32.600 0.105 0.000 1.600 91 M HN 0.579 nan 8.290 nan 0.000 0.467 92 R N 3.478 123.978 120.500 0.001 0.000 2.351 92 R HA 0.239 4.579 4.340 0.001 0.000 0.318 92 R C -0.942 175.345 176.300 -0.022 0.000 1.055 92 R CA -0.110 56.021 56.100 0.052 0.000 0.968 92 R CB 0.230 30.401 30.300 -0.215 0.000 0.974 92 R HN 0.526 nan 8.270 nan 0.000 0.439 93 V N 5.546 125.477 119.914 0.028 0.000 2.320 93 V HA 0.128 4.248 4.120 0.001 0.000 0.257 93 V C -1.038 174.759 176.094 -0.495 0.000 0.996 93 V CA -0.756 61.364 62.300 -0.300 0.000 0.928 93 V CB -0.154 31.482 31.823 -0.312 0.000 1.169 93 V HN 0.595 nan 8.190 nan 0.000 0.475 94 Y N 1.673 121.654 120.300 -0.532 0.000 2.404 94 Y HA 0.409 4.960 4.550 0.000 0.000 0.344 94 Y C 0.824 176.460 175.900 -0.439 0.000 0.995 94 Y CA -0.938 56.916 58.100 -0.410 0.000 1.201 94 Y CB 0.597 38.940 38.460 -0.196 0.000 1.151 94 Y HN 0.466 nan 8.280 nan 0.000 0.517 95 F N 0.280 120.182 119.950 -0.080 0.000 2.721 95 F HA 0.202 4.730 4.527 0.000 0.000 0.301 95 F C 0.332 176.012 175.800 -0.200 0.000 1.096 95 F CA -0.003 57.921 58.000 -0.126 0.000 1.308 95 F CB 0.607 39.515 39.000 -0.154 0.000 1.086 95 F HN 0.285 nan 8.300 nan 0.000 0.587 96 E N 1.485 121.659 120.200 -0.042 0.000 2.224 96 E HA 0.339 4.689 4.350 0.001 0.000 0.265 96 E C -0.823 175.730 176.600 -0.078 0.000 0.878 96 E CA -0.936 55.399 56.400 -0.108 0.000 0.759 96 E CB 1.935 31.566 29.700 -0.116 0.000 1.164 96 E HN -0.151 nan 8.360 nan 0.000 0.414 97 K N 3.154 123.483 120.400 -0.118 0.000 2.413 97 K HA 0.388 4.708 4.320 0.001 0.000 0.257 97 K C -2.591 173.982 176.600 -0.046 0.000 0.946 97 K CA -2.287 53.967 56.287 -0.055 0.000 0.823 97 K CB 2.006 34.473 32.500 -0.054 0.000 1.109 97 K HN 0.367 nan 8.250 nan 0.000 0.427 98 P HA 0.285 nan 4.420 nan 0.000 0.287 98 P C -0.467 176.833 177.300 0.001 0.000 1.281 98 P CA -0.600 62.488 63.100 -0.021 0.000 0.781 98 P CB 0.937 32.616 31.700 -0.035 0.000 0.903 99 R N 2.074 122.579 120.500 0.008 0.000 2.486 99 R HA 0.296 4.636 4.340 0.001 0.000 0.286 99 R C 1.531 177.844 176.300 0.022 0.000 0.999 99 R CA -0.501 55.616 56.100 0.028 0.000 0.993 99 R CB -0.145 30.180 30.300 0.042 0.000 1.084 99 R HN 0.412 nan 8.270 nan 0.000 0.487 100 T N 0.572 115.144 114.554 0.030 0.000 2.720 100 T HA -0.160 4.191 4.350 0.001 0.000 0.268 100 T C 1.287 176.001 174.700 0.023 0.000 1.037 100 T CA 2.414 64.529 62.100 0.025 0.000 1.144 100 T CB 0.145 69.032 68.868 0.032 0.000 0.864 100 T HN 0.808 nan 8.240 nan 0.000 0.444 101 T N -1.067 113.505 114.554 0.029 0.000 3.349 101 T HA 0.462 4.813 4.350 0.001 0.000 0.169 101 T C 0.392 175.112 174.700 0.033 0.000 0.938 101 T CA 0.147 62.264 62.100 0.028 0.000 1.017 101 T CB -0.108 68.777 68.868 0.029 0.000 1.476 101 T HN 0.248 nan 8.240 nan 0.000 0.327 102 V N -0.780 119.161 119.914 0.045 0.000 3.074 102 V HA 0.980 5.100 4.120 0.001 0.000 0.314 102 V C 0.059 176.201 176.094 0.080 0.000 1.117 102 V CA -0.117 62.219 62.300 0.059 0.000 1.014 102 V CB 0.905 32.764 31.823 0.061 0.000 1.057 102 V HN 1.554 nan 8.190 nan 0.000 0.438 103 G N -0.133 108.733 108.800 0.109 0.000 2.356 103 G HA2 0.249 4.209 3.960 0.001 0.000 0.300 103 G HA3 0.249 4.209 3.960 0.001 0.000 0.300 103 G C -1.885 173.145 174.900 0.216 0.000 1.331 103 G CA -0.395 44.796 45.100 0.152 0.000 0.905 103 G HN 1.747 nan 8.290 nan 0.000 0.587 104 W N 1.464 122.790 121.300 0.044 0.000 2.322 104 W HA 0.542 5.202 4.660 0.000 0.000 0.328 104 W C 1.074 177.629 176.519 0.060 0.000 1.395 104 W CA 0.134 57.508 57.345 0.048 0.000 1.267 104 W CB 0.707 30.172 29.460 0.009 0.000 1.259 104 W HN 0.461 nan 8.180 nan 0.000 0.560 105 K N 5.013 125.202 120.400 -0.351 0.000 2.417 105 K HA 0.366 4.686 4.320 0.001 0.000 0.196 105 K C 0.554 176.735 176.600 -0.698 0.000 1.023 105 K CA 0.543 56.599 56.287 -0.384 0.000 1.122 105 K CB -0.012 32.379 32.500 -0.182 0.000 0.850 105 K HN 0.735 nan 8.250 nan 0.000 0.521 106 G N 0.521 108.342 108.800 -1.631 0.000 2.423 106 G HA2 -0.202 3.759 3.960 0.001 0.000 0.684 106 G HA3 -0.202 3.759 3.960 0.001 0.000 0.684 106 G C 0.005 174.310 174.900 -0.992 0.000 1.309 106 G CA -0.594 43.609 45.100 -1.495 0.000 0.950 106 G HN 0.098 nan 8.290 nan 0.000 0.587 107 L N 0.243 121.310 121.223 -0.260 0.000 2.042 107 L HA 0.032 4.373 4.340 0.001 0.000 0.210 107 L C 2.799 179.640 176.870 -0.049 0.000 1.076 107 L CA 2.183 57.099 54.840 0.128 0.000 0.749 107 L CB -0.383 41.855 42.059 0.298 0.000 0.893 107 L HN 0.659 nan 8.230 nan 0.000 0.432 108 I N -0.144 120.343 120.570 -0.139 0.000 2.252 108 I HA -0.316 3.854 4.170 0.001 0.000 0.245 108 I C 2.374 178.408 176.117 -0.138 0.000 1.102 108 I CA 1.678 62.861 61.300 -0.195 0.000 1.385 108 I CB -0.562 37.299 38.000 -0.232 0.000 1.064 108 I HN 0.458 nan 8.210 nan 0.000 0.414 109 N N 0.136 118.757 118.700 -0.132 0.000 2.270 109 N HA -0.164 4.577 4.740 0.001 0.000 0.181 109 N C 0.073 175.655 175.510 0.119 0.000 1.016 109 N CA 1.223 54.260 53.050 -0.023 0.000 0.870 109 N CB 0.326 38.782 38.487 -0.053 0.000 0.979 109 N HN 0.208 nan 8.380 nan 0.000 0.431 110 D N -0.866 119.558 120.400 0.040 0.000 2.934 110 D HA 0.195 4.835 4.640 0.001 0.000 0.249 110 D C -1.979 174.436 176.300 0.192 0.000 1.293 110 D CA -1.291 52.767 54.000 0.097 0.000 0.812 110 D CB 1.052 41.923 40.800 0.117 0.000 1.439 110 D HN 0.032 nan 8.370 nan 0.000 0.555 111 P HA -0.175 nan 4.420 nan 0.000 0.216 111 P C 0.702 177.935 177.300 -0.112 0.000 1.150 111 P CA 1.332 64.373 63.100 -0.098 0.000 0.843 111 P CB 0.028 31.521 31.700 -0.346 0.000 0.787 112 H N -1.271 117.853 119.070 0.089 0.000 2.543 112 H HA 0.283 4.840 4.556 0.001 0.000 0.269 112 H C 0.955 176.271 175.328 -0.019 0.000 1.005 112 H CA -0.193 55.870 56.048 0.026 0.000 1.146 112 H CB -0.874 28.886 29.762 -0.004 0.000 1.353 112 H HN -0.078 nan 8.280 nan 0.000 0.595 113 M N 1.384 121.027 119.600 0.072 0.000 2.436 113 M HA -0.233 4.247 4.480 0.001 0.000 0.197 113 M C -0.508 175.726 176.300 -0.110 0.000 0.442 113 M CA 1.019 56.253 55.300 -0.111 0.000 0.473 113 M CB -0.797 31.569 32.600 -0.390 0.000 1.685 113 M HN 0.515 nan 8.290 nan 0.000 0.835 114 D N -1.960 118.397 120.400 -0.072 0.000 2.673 114 D HA 0.177 4.817 4.640 0.001 0.000 0.278 114 D C 0.058 176.252 176.300 -0.177 0.000 1.393 114 D CA -0.322 53.621 54.000 -0.095 0.000 0.805 114 D CB -0.058 40.713 40.800 -0.047 0.000 1.110 114 D HN 0.369 nan 8.370 nan 0.000 0.476 115 N N 0.454 118.936 118.700 -0.365 0.000 2.725 115 N HA -0.192 4.548 4.740 0.001 0.000 0.249 115 N C 0.728 175.816 175.510 -0.704 0.000 1.103 115 N CA 1.141 53.697 53.050 -0.823 0.000 0.707 115 N CB -1.619 36.663 38.487 -0.342 0.000 1.043 115 N HN 0.529 nan 8.380 nan 0.000 0.553 116 S N -1.215 114.242 115.700 -0.405 0.000 2.524 116 S HA 0.131 4.602 4.470 0.001 0.000 0.216 116 S C 0.674 175.286 174.600 0.020 0.000 0.987 116 S CA -0.135 58.011 58.200 -0.091 0.000 0.909 116 S CB -0.388 62.832 63.200 0.033 0.000 0.781 116 S HN 0.328 nan 8.310 nan 0.000 0.521 117 F N 1.726 121.728 119.950 0.086 0.000 2.907 117 F HA -0.155 4.372 4.527 0.001 0.000 0.244 117 F C 0.348 176.165 175.800 0.028 0.000 1.007 117 F CA 0.116 58.142 58.000 0.043 0.000 0.872 117 F CB -1.942 37.073 39.000 0.025 0.000 0.767 117 F HN 0.261 nan 8.300 nan 0.000 0.837 118 Q N 1.146 121.023 119.800 0.128 0.000 3.184 118 Q HA 0.227 4.567 4.340 0.001 0.000 0.288 118 Q C 1.633 177.645 176.000 0.020 0.000 1.412 118 Q CA 0.140 56.003 55.803 0.100 0.000 0.991 118 Q CB -0.148 28.689 28.738 0.165 0.000 1.688 118 Q HN 0.704 nan 8.270 nan 0.000 0.554 119 I N 0.007 120.594 120.570 0.028 0.000 2.264 119 I HA -0.355 3.816 4.170 0.001 0.000 0.248 119 I C 1.754 177.812 176.117 -0.098 0.000 1.111 119 I CA 0.838 62.109 61.300 -0.049 0.000 1.382 119 I CB -0.079 37.891 38.000 -0.051 0.000 1.060 119 I HN 0.394 nan 8.210 nan 0.000 0.418 120 N N 0.796 119.464 118.700 -0.054 0.000 2.084 120 N HA -0.186 4.554 4.740 0.001 0.000 0.190 120 N C 1.465 176.949 175.510 -0.043 0.000 1.030 120 N CA 1.511 54.530 53.050 -0.052 0.000 0.849 120 N CB -0.402 38.084 38.487 -0.002 0.000 1.012 120 N HN 0.356 nan 8.380 nan 0.000 0.423 121 D N 0.407 120.797 120.400 -0.017 0.000 2.117 121 D HA -0.075 4.565 4.640 0.001 0.000 0.197 121 D C 1.964 178.210 176.300 -0.091 0.000 0.987 121 D CA 1.066 55.060 54.000 -0.010 0.000 0.829 121 D CB -0.628 40.197 40.800 0.041 0.000 0.961 121 D HN 0.305 nan 8.370 nan 0.000 0.460 122 G N 0.984 109.699 108.800 -0.141 0.000 2.446 122 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 122 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 122 G C 1.834 176.574 174.900 -0.267 0.000 1.168 122 G CA 0.462 45.442 45.100 -0.200 0.000 0.771 122 G HN 0.261 nan 8.290 nan 0.000 0.551 123 L N -0.317 120.752 121.223 -0.257 0.000 2.046 123 L HA -0.072 4.268 4.340 0.001 0.000 0.208 123 L C 3.218 179.962 176.870 -0.210 0.000 1.077 123 L CA 1.127 55.786 54.840 -0.300 0.000 0.747 123 L CB -0.312 41.534 42.059 -0.355 0.000 0.896 123 L HN 0.166 nan 8.230 nan 0.000 0.432 124 R N -0.056 120.384 120.500 -0.099 0.000 2.066 124 R HA -0.110 4.230 4.340 0.001 0.000 0.232 124 R C 2.294 178.450 176.300 -0.239 0.000 1.131 124 R CA 1.339 57.441 56.100 0.002 0.000 0.955 124 R CB -0.370 30.022 30.300 0.154 0.000 0.851 124 R HN 0.320 nan 8.270 nan 0.000 0.432 125 I N 0.593 121.037 120.570 -0.209 0.000 2.226 125 I HA -0.255 3.916 4.170 0.001 0.000 0.245 125 I C 2.620 178.530 176.117 -0.345 0.000 1.100 125 I CA 1.196 62.358 61.300 -0.229 0.000 1.374 125 I CB -0.383 37.529 38.000 -0.148 0.000 1.057 125 I HN 0.199 nan 8.210 nan 0.000 0.413 126 A N 0.728 123.235 122.820 -0.522 0.000 1.858 126 A HA -0.243 4.077 4.320 0.001 0.000 0.216 126 A C 2.441 179.688 177.584 -0.563 0.000 1.190 126 A CA 1.783 53.245 52.037 -0.959 0.000 0.617 126 A CB -0.646 17.447 19.000 -1.511 0.000 0.827 126 A HN 0.318 nan 8.150 nan 0.000 0.443 127 R N -0.810 119.433 120.500 -0.428 0.000 2.081 127 R HA -0.156 4.184 4.340 0.001 0.000 0.235 127 R C 2.234 178.297 176.300 -0.396 0.000 1.131 127 R CA 1.692 57.623 56.100 -0.283 0.000 0.960 127 R CB -0.140 30.068 30.300 -0.153 0.000 0.856 127 R HN 0.282 nan 8.270 nan 0.000 0.436 128 K N 1.058 121.020 120.400 -0.731 0.000 2.057 128 K HA -0.154 4.167 4.320 0.001 0.000 0.207 128 K C 1.901 178.332 176.600 -0.281 0.000 1.049 128 K CA 1.324 57.163 56.287 -0.747 0.000 0.931 128 K CB -0.662 31.319 32.500 -0.864 0.000 0.714 128 K HN 0.233 nan 8.250 nan 0.000 0.440 129 L N 0.437 121.555 121.223 -0.175 0.000 2.046 129 L HA -0.076 4.264 4.340 0.001 0.000 0.208 129 L C 2.105 179.003 176.870 0.047 0.000 1.077 129 L CA 1.397 56.230 54.840 -0.012 0.000 0.747 129 L CB -0.737 41.384 42.059 0.104 0.000 0.896 129 L HN 0.170 nan 8.230 nan 0.000 0.432 130 L N -0.946 120.322 121.223 0.075 0.000 2.046 130 L HA -0.150 4.191 4.340 0.001 0.000 0.208 130 L C 2.322 179.217 176.870 0.041 0.000 1.077 130 L CA 1.728 56.628 54.840 0.101 0.000 0.747 130 L CB -0.948 41.194 42.059 0.138 0.000 0.896 130 L HN 0.437 nan 8.230 nan 0.000 0.432 131 L N -0.798 120.423 121.223 -0.004 0.000 2.027 131 L HA -0.179 4.162 4.340 0.001 0.000 0.206 131 L C 2.055 178.934 176.870 0.015 0.000 1.074 131 L CA 1.833 56.678 54.840 0.008 0.000 0.745 131 L CB -0.964 41.095 42.059 0.001 0.000 0.898 131 L HN 0.264 nan 8.230 nan 0.000 0.433 132 D N -0.133 120.268 120.400 0.001 0.000 2.097 132 D HA -0.187 4.453 4.640 0.001 0.000 0.195 132 D C 2.360 178.674 176.300 0.025 0.000 0.989 132 D CA 1.944 55.953 54.000 0.014 0.000 0.827 132 D CB -0.141 40.663 40.800 0.007 0.000 0.966 132 D HN 0.450 nan 8.370 nan 0.000 0.456 133 I N 1.148 121.737 120.570 0.033 0.000 2.179 133 I HA -0.241 3.929 4.170 0.001 0.000 0.242 133 I C 2.167 178.307 176.117 0.039 0.000 1.088 133 I CA 0.820 62.144 61.300 0.040 0.000 1.357 133 I CB -0.220 37.811 38.000 0.050 0.000 1.051 133 I HN -0.013 nan 8.210 nan 0.000 0.409 134 N N 0.591 119.315 118.700 0.040 0.000 2.166 134 N HA -0.225 4.516 4.740 0.001 0.000 0.186 134 N C 1.475 177.003 175.510 0.029 0.000 1.019 134 N CA 1.679 54.751 53.050 0.038 0.000 0.856 134 N CB -0.304 38.205 38.487 0.038 0.000 0.993 134 N HN 0.391 nan 8.380 nan 0.000 0.426 135 D N 0.430 120.847 120.400 0.028 0.000 2.178 135 D HA -0.082 4.558 4.640 0.001 0.000 0.202 135 D C 1.828 178.143 176.300 0.024 0.000 0.974 135 D CA 1.129 55.144 54.000 0.025 0.000 0.841 135 D CB 0.005 40.821 40.800 0.027 0.000 0.953 135 D HN 0.193 nan 8.370 nan 0.000 0.478 136 S N -1.577 114.138 115.700 0.025 0.000 2.555 136 S HA 0.177 4.647 4.470 0.001 0.000 0.230 136 S C 1.780 176.396 174.600 0.027 0.000 0.978 136 S CA 0.701 58.914 58.200 0.023 0.000 0.934 136 S CB 0.116 63.328 63.200 0.019 0.000 0.766 136 S HN 0.469 nan 8.310 nan 0.000 0.533 137 G N 0.008 108.827 108.800 0.032 0.000 2.179 137 G HA2 -0.184 3.776 3.960 0.001 0.000 0.220 137 G HA3 -0.184 3.776 3.960 0.001 0.000 0.220 137 G C -0.316 174.611 174.900 0.044 0.000 0.990 137 G CA 0.004 45.127 45.100 0.039 0.000 0.646 137 G HN 0.682 nan 8.290 nan 0.000 0.517 138 L N 2.276 123.525 121.223 0.043 0.000 2.272 138 L HA 0.746 5.087 4.340 0.001 0.000 0.289 138 L C -2.128 174.776 176.870 0.056 0.000 1.032 138 L CA -2.442 52.427 54.840 0.049 0.000 0.810 138 L CB 1.071 43.160 42.059 0.049 0.000 1.205 138 L HN -0.105 nan 8.230 nan 0.000 0.422 139 P HA 0.396 nan 4.420 nan 0.000 0.274 139 P C -1.477 175.870 177.300 0.079 0.000 1.237 139 P CA -0.390 62.754 63.100 0.074 0.000 0.793 139 P CB 0.952 32.701 31.700 0.082 0.000 0.977 140 A N 1.009 123.886 122.820 0.095 0.000 2.401 140 A HA 0.796 5.116 4.320 0.001 0.000 0.310 140 A C -0.963 176.713 177.584 0.152 0.000 1.075 140 A CA -0.622 51.472 52.037 0.095 0.000 0.746 140 A CB 1.359 20.398 19.000 0.066 0.000 1.277 140 A HN 0.515 nan 8.150 nan 0.000 0.425 141 A N 0.506 123.432 122.820 0.176 0.000 2.380 141 A HA 0.984 5.305 4.320 0.001 0.000 0.315 141 A C 0.077 177.721 177.584 0.099 0.000 1.101 141 A CA -0.124 52.104 52.037 0.319 0.000 0.771 141 A CB 1.693 20.972 19.000 0.465 0.000 1.287 141 A HN 2.275 nan 8.150 nan 0.000 0.436 142 G N -0.367 108.340 108.800 -0.155 0.000 2.646 142 G HA2 0.516 4.477 3.960 0.001 0.000 0.291 142 G HA3 0.516 4.477 3.960 0.001 0.000 0.291 142 G C -1.502 172.819 174.900 -0.964 0.000 1.445 142 G CA -0.493 44.092 45.100 -0.859 0.000 0.814 142 G HN 0.849 nan 8.290 nan 0.000 0.495 143 E N 0.094 119.564 120.200 -1.217 0.000 2.200 143 E HA 0.457 4.807 4.350 0.001 0.000 0.283 143 E C -1.059 175.285 176.600 -0.428 0.000 1.015 143 E CA -0.646 55.404 56.400 -0.583 0.000 0.819 143 E CB 0.659 30.171 29.700 -0.314 0.000 1.081 143 E HN 0.173 nan 8.360 nan 0.000 0.397 144 F N 5.716 125.511 119.950 -0.259 0.000 2.377 144 F HA 0.137 4.664 4.527 0.000 0.000 0.360 144 F C 0.648 176.423 175.800 -0.042 0.000 1.147 144 F CA -0.336 57.572 58.000 -0.152 0.000 1.170 144 F CB 0.754 39.651 39.000 -0.172 0.000 1.339 144 F HN 0.570 nan 8.300 nan 0.000 0.552 145 L N 1.326 122.581 121.223 0.055 0.000 2.356 145 L HA 0.232 4.573 4.340 0.001 0.000 0.193 145 L C 0.782 177.766 176.870 0.189 0.000 1.087 145 L CA 0.963 55.887 54.840 0.141 0.000 0.817 145 L CB -0.211 41.857 42.059 0.015 0.000 1.035 145 L HN 0.324 nan 8.230 nan 0.000 0.482 146 D N -0.207 120.225 120.400 0.054 0.000 2.341 146 D HA 0.028 4.669 4.640 0.001 0.000 0.245 146 D C 0.947 177.254 176.300 0.012 0.000 1.106 146 D CA -0.217 53.797 54.000 0.024 0.000 0.905 146 D CB 1.327 42.118 40.800 -0.015 0.000 1.202 146 D HN 0.142 nan 8.370 nan 0.000 0.426 147 M N 3.190 122.780 119.600 -0.017 0.000 2.506 147 M HA 0.029 4.509 4.480 0.001 0.000 0.260 147 M C 1.695 178.022 176.300 0.045 0.000 1.104 147 M CA 0.580 55.867 55.300 -0.022 0.000 1.112 147 M CB -0.137 32.433 32.600 -0.049 0.000 1.401 147 M HN 0.498 nan 8.290 nan 0.000 0.473 148 I N -0.453 120.155 120.570 0.062 0.000 3.339 148 I HA -0.105 4.065 4.170 0.001 0.000 0.285 148 I C 2.297 178.541 176.117 0.211 0.000 1.201 148 I CA 0.956 62.326 61.300 0.117 0.000 1.434 148 I CB -0.320 37.746 38.000 0.110 0.000 1.152 148 I HN 0.261 nan 8.210 nan 0.000 0.443 149 T N -0.736 113.902 114.554 0.139 0.000 2.881 149 T HA -0.043 4.307 4.350 0.001 0.000 0.270 149 T C -0.524 174.317 174.700 0.235 0.000 1.068 149 T CA 0.739 62.938 62.100 0.165 0.000 1.131 149 T CB -1.668 67.175 68.868 -0.041 0.000 0.871 149 T HN 0.123 nan 8.240 nan 0.000 0.479 150 P HA -0.142 nan 4.420 nan 0.000 0.216 150 P C 1.925 179.329 177.300 0.173 0.000 1.157 150 P CA 1.239 64.484 63.100 0.241 0.000 0.880 150 P CB -0.188 31.700 31.700 0.313 0.000 0.791 151 Q N -1.925 117.922 119.800 0.079 0.000 2.234 151 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 151 Q C 1.896 177.794 176.000 -0.170 0.000 0.980 151 Q CA 1.540 57.286 55.803 -0.096 0.000 0.869 151 Q CB -0.739 27.846 28.738 -0.254 0.000 0.912 151 Q HN 0.504 nan 8.270 nan 0.000 0.436 152 Y N -0.836 119.441 120.300 -0.038 0.000 2.475 152 Y HA 0.018 4.568 4.550 0.000 0.000 0.289 152 Y C 1.923 177.798 175.900 -0.042 0.000 1.121 152 Y CA 0.627 58.694 58.100 -0.055 0.000 1.257 152 Y CB 0.373 38.788 38.460 -0.074 0.000 1.026 152 Y HN -0.009 nan 8.280 nan 0.000 0.555 153 L N -2.604 118.696 121.223 0.129 0.000 3.076 153 L HA 0.347 4.688 4.340 0.001 0.000 0.271 153 L C 2.217 179.148 176.870 0.100 0.000 1.152 153 L CA 0.487 55.376 54.840 0.082 0.000 0.996 153 L CB -0.303 41.780 42.059 0.040 0.000 1.453 153 L HN -0.024 nan 8.230 nan 0.000 0.571 154 A N 1.599 124.509 122.820 0.149 0.000 1.948 154 A HA -0.269 4.051 4.320 0.001 0.000 0.220 154 A C 1.921 179.585 177.584 0.133 0.000 1.177 154 A CA 2.209 54.379 52.037 0.222 0.000 0.636 154 A CB -0.609 18.527 19.000 0.227 0.000 0.815 154 A HN 0.630 nan 8.150 nan 0.000 0.449 155 D N -0.056 120.389 120.400 0.075 0.000 2.351 155 D HA -0.123 4.518 4.640 0.001 0.000 0.216 155 D C 1.287 177.622 176.300 0.058 0.000 0.968 155 D CA 0.903 54.933 54.000 0.050 0.000 0.899 155 D CB -0.340 40.473 40.800 0.022 0.000 0.907 155 D HN 0.519 nan 8.370 nan 0.000 0.514 156 L N -0.662 120.606 121.223 0.075 0.000 2.728 156 L HA 0.203 4.543 4.340 0.001 0.000 0.238 156 L C 0.365 177.293 176.870 0.096 0.000 1.143 156 L CA -0.255 54.629 54.840 0.074 0.000 0.937 156 L CB 0.210 42.309 42.059 0.067 0.000 1.225 156 L HN -0.123 nan 8.230 nan 0.000 0.507 157 M N -0.707 118.969 119.600 0.126 0.000 2.238 157 M HA 0.257 4.737 4.480 0.001 0.000 0.350 157 M C 0.896 177.296 176.300 0.168 0.000 1.138 157 M CA 0.099 55.497 55.300 0.162 0.000 1.040 157 M CB 1.372 34.121 32.600 0.248 0.000 1.639 157 M HN -0.172 nan 8.290 nan 0.000 0.451 158 S N 1.699 117.513 115.700 0.189 0.000 2.503 158 S HA 0.125 4.595 4.470 0.001 0.000 0.215 158 S C -0.327 174.461 174.600 0.313 0.000 1.003 158 S CA -0.035 58.287 58.200 0.203 0.000 0.910 158 S CB 0.335 63.640 63.200 0.175 0.000 0.790 158 S HN 0.742 nan 8.310 nan 0.000 0.514 159 W N -0.355 121.003 121.300 0.098 0.000 3.363 159 W HA 0.553 5.214 4.660 0.001 0.000 0.306 159 W C -0.962 175.633 176.519 0.126 0.000 1.253 159 W CA -0.618 56.786 57.345 0.098 0.000 1.195 159 W CB 0.605 30.126 29.460 0.102 0.000 1.366 159 W HN -0.027 nan 8.180 nan 0.000 0.551 160 G N 1.620 110.035 108.800 -0.642 0.000 2.574 160 G HA2 0.825 4.786 3.960 0.001 0.000 0.299 160 G HA3 0.825 4.786 3.960 0.001 0.000 0.299 160 G C -1.883 172.249 174.900 -1.280 0.000 1.298 160 G CA -0.449 44.341 45.100 -0.517 0.000 0.952 160 G HN 0.997 nan 8.290 nan 0.000 0.477 161 A N 0.676 123.076 122.820 -0.699 0.000 2.374 161 A HA 0.768 5.088 4.320 0.001 0.000 0.317 161 A C -0.845 176.528 177.584 -0.352 0.000 1.094 161 A CA -0.606 51.083 52.037 -0.581 0.000 0.765 161 A CB 1.248 20.185 19.000 -0.104 0.000 1.268 161 A HN 0.524 nan 8.150 nan 0.000 0.438 162 I N 2.463 122.773 120.570 -0.434 0.000 2.330 162 I HA 0.349 4.520 4.170 0.001 0.000 0.289 162 I C 1.079 177.103 176.117 -0.155 0.000 1.001 162 I CA -0.165 60.953 61.300 -0.302 0.000 1.193 162 I CB 0.577 38.285 38.000 -0.486 0.000 1.345 162 I HN 0.783 nan 8.210 nan 0.000 0.461 163 G N 3.918 112.650 108.800 -0.113 0.000 2.606 163 G HA2 0.334 4.295 3.960 0.001 0.000 0.252 163 G HA3 0.334 4.295 3.960 0.001 0.000 0.252 163 G C 0.980 175.844 174.900 -0.060 0.000 1.206 163 G CA 0.153 45.209 45.100 -0.074 0.000 0.861 163 G HN 0.756 nan 8.290 nan 0.000 0.561 164 A N 0.430 123.222 122.820 -0.046 0.000 2.024 164 A HA -0.096 4.224 4.320 0.001 0.000 0.220 164 A C 2.348 179.911 177.584 -0.036 0.000 1.164 164 A CA 1.434 53.458 52.037 -0.023 0.000 0.643 164 A CB -0.215 18.772 19.000 -0.022 0.000 0.806 164 A HN 0.658 nan 8.150 nan 0.000 0.451 165 R N -0.862 119.599 120.500 -0.064 0.000 2.275 165 R HA 0.015 4.355 4.340 0.001 0.000 0.199 165 R C 1.112 177.343 176.300 -0.115 0.000 0.989 165 R CA 1.284 57.341 56.100 -0.070 0.000 1.016 165 R CB -0.014 30.247 30.300 -0.065 0.000 0.918 165 R HN 0.665 nan 8.270 nan 0.000 0.473 166 T N -4.975 109.476 114.554 -0.172 0.000 3.043 166 T HA 0.119 4.469 4.350 0.001 0.000 0.272 166 T C 1.444 176.064 174.700 -0.133 0.000 0.990 166 T CA -0.212 61.711 62.100 -0.295 0.000 0.897 166 T CB 0.641 69.022 68.868 -0.811 0.000 1.111 166 T HN -0.177 nan 8.240 nan 0.000 0.529 167 T N 2.402 116.949 114.554 -0.012 0.000 2.759 167 T HA -0.075 4.275 4.350 0.001 0.000 0.269 167 T C 1.554 176.281 174.700 0.044 0.000 1.042 167 T CA 1.561 63.740 62.100 0.132 0.000 1.140 167 T CB -0.222 68.736 68.868 0.149 0.000 0.864 167 T HN 0.581 nan 8.240 nan 0.000 0.455 168 E N 0.821 121.019 120.200 -0.003 0.000 2.502 168 E HA 0.067 4.417 4.350 0.001 0.000 0.194 168 E C 0.499 177.092 176.600 -0.012 0.000 1.062 168 E CA -0.231 56.156 56.400 -0.022 0.000 0.867 168 E CB 0.165 29.853 29.700 -0.021 0.000 0.888 168 E HN 0.221 nan 8.360 nan 0.000 0.510 169 S N 0.414 116.121 115.700 0.011 0.000 2.505 169 S HA -0.006 4.465 4.470 0.001 0.000 0.276 169 S C 0.839 175.464 174.600 0.041 0.000 1.274 169 S CA -0.322 57.909 58.200 0.050 0.000 1.053 169 S CB 1.462 64.742 63.200 0.134 0.000 0.919 169 S HN 0.350 nan 8.310 nan 0.000 0.490 170 Q N 3.711 123.505 119.800 -0.009 0.000 2.119 170 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 170 Q C 1.857 177.762 176.000 -0.159 0.000 0.972 170 Q CA 2.000 57.755 55.803 -0.079 0.000 0.847 170 Q CB -0.204 28.494 28.738 -0.066 0.000 0.903 170 Q HN 0.895 nan 8.270 nan 0.000 0.433 171 V N -2.173 117.669 119.914 -0.121 0.000 2.626 171 V HA -0.186 3.934 4.120 0.001 0.000 0.252 171 V C 1.340 177.216 176.094 -0.364 0.000 1.067 171 V CA 1.960 64.101 62.300 -0.264 0.000 1.081 171 V CB -0.692 31.010 31.823 -0.202 0.000 0.686 171 V HN 0.347 nan 8.190 nan 0.000 0.468 172 H N 0.562 119.545 119.070 -0.146 0.000 2.448 172 H HA 0.226 4.782 4.556 0.000 0.000 0.292 172 H C 2.487 177.758 175.328 -0.095 0.000 1.035 172 H CA 1.549 57.535 56.048 -0.103 0.000 1.349 172 H CB -0.086 29.659 29.762 -0.029 0.000 1.425 172 H HN 0.349 nan 8.280 nan 0.000 0.539 173 R N 0.608 121.108 120.500 0.001 0.000 2.092 173 R HA -0.103 4.237 4.340 0.001 0.000 0.231 173 R C 1.927 178.045 176.300 -0.303 0.000 1.119 173 R CA 1.411 57.484 56.100 -0.045 0.000 0.970 173 R CB -0.030 30.186 30.300 -0.139 0.000 0.864 173 R HN 0.486 nan 8.270 nan 0.000 0.440 174 E N 0.626 120.478 120.200 -0.581 0.000 2.051 174 E HA -0.218 4.132 4.350 0.001 0.000 0.192 174 E C 1.923 178.137 176.600 -0.644 0.000 0.991 174 E CA 1.088 56.922 56.400 -0.944 0.000 0.799 174 E CB -0.152 28.653 29.700 -1.491 0.000 0.748 174 E HN 0.095 nan 8.360 nan 0.000 0.449 175 L N 1.150 122.067 121.223 -0.510 0.000 2.012 175 L HA -0.179 4.162 4.340 0.001 0.000 0.210 175 L C 2.208 178.971 176.870 -0.178 0.000 1.073 175 L CA 2.202 56.898 54.840 -0.241 0.000 0.748 175 L CB -0.716 41.201 42.059 -0.237 0.000 0.891 175 L HN 0.059 nan 8.230 nan 0.000 0.431 176 A N -0.928 121.782 122.820 -0.182 0.000 1.933 176 A HA -0.209 4.112 4.320 0.001 0.000 0.218 176 A C 2.471 180.009 177.584 -0.077 0.000 1.175 176 A CA 1.907 53.838 52.037 -0.177 0.000 0.628 176 A CB -1.149 17.811 19.000 -0.065 0.000 0.814 176 A HN 0.696 nan 8.150 nan 0.000 0.444 177 S N -0.827 114.861 115.700 -0.020 0.000 2.442 177 S HA 0.065 4.536 4.470 0.001 0.000 0.236 177 S C 1.576 176.230 174.600 0.089 0.000 1.007 177 S CA 1.342 59.588 58.200 0.077 0.000 0.965 177 S CB -0.523 62.789 63.200 0.187 0.000 0.773 177 S HN 0.714 nan 8.310 nan 0.000 0.504 178 G N 0.311 109.156 108.800 0.074 0.000 3.159 178 G HA2 0.436 4.396 3.960 0.001 0.000 0.232 178 G HA3 0.436 4.396 3.960 0.001 0.000 0.232 178 G C 0.163 175.050 174.900 -0.022 0.000 1.116 178 G CA -0.514 44.629 45.100 0.072 0.000 0.767 178 G HN 0.431 nan 8.290 nan 0.000 0.547 179 L N 1.042 122.200 121.223 -0.110 0.000 2.371 179 L HA 0.205 4.545 4.340 0.001 0.000 0.272 179 L C 1.273 178.066 176.870 -0.129 0.000 1.124 179 L CA -0.451 54.269 54.840 -0.199 0.000 0.816 179 L CB 1.686 43.487 42.059 -0.431 0.000 1.129 179 L HN -0.008 nan 8.230 nan 0.000 0.448 180 S N 0.247 115.886 115.700 -0.100 0.000 2.603 180 S HA 0.013 4.484 4.470 0.001 0.000 0.220 180 S C 0.271 174.849 174.600 -0.038 0.000 0.967 180 S CA -0.308 57.863 58.200 -0.049 0.000 0.920 180 S CB -0.379 62.807 63.200 -0.023 0.000 0.773 180 S HN 0.773 nan 8.310 nan 0.000 0.529 181 C N -0.087 119.166 119.300 -0.078 0.000 2.630 181 C HA 0.787 5.247 4.460 0.001 0.000 0.346 181 C C -3.082 171.865 174.990 -0.073 0.000 1.245 181 C CA -3.054 55.944 59.018 -0.033 0.000 1.804 181 C CB 0.741 28.479 27.740 -0.003 0.000 2.279 181 C HN 0.025 nan 8.230 nan 0.000 0.498 182 P HA 0.426 nan 4.420 nan 0.000 0.272 182 P C -0.910 176.208 177.300 -0.304 0.000 1.223 182 P CA 0.032 63.147 63.100 0.024 0.000 0.784 182 P CB 0.544 32.410 31.700 0.276 0.000 0.923 183 V N 1.520 121.216 119.914 -0.364 0.000 2.733 183 V HA 0.627 4.747 4.120 0.001 0.000 0.306 183 V C 0.367 176.006 176.094 -0.758 0.000 1.084 183 V CA -0.618 61.239 62.300 -0.739 0.000 0.905 183 V CB 2.148 33.584 31.823 -0.645 0.000 1.010 183 V HN 0.703 nan 8.190 nan 0.000 0.424 184 G N 2.627 110.809 108.800 -1.030 0.000 2.356 184 G HA2 0.683 4.644 3.960 0.001 0.000 0.322 184 G HA3 0.683 4.644 3.960 0.001 0.000 0.322 184 G C -1.313 173.245 174.900 -0.571 0.000 1.125 184 G CA -0.316 44.304 45.100 -0.800 0.000 0.885 184 G HN 0.408 nan 8.290 nan 0.000 0.467 185 F N 1.666 121.476 119.950 -0.234 0.000 2.402 185 F HA 0.374 4.902 4.527 0.001 0.000 0.355 185 F C 0.953 176.735 175.800 -0.031 0.000 1.123 185 F CA -0.697 57.234 58.000 -0.115 0.000 1.021 185 F CB 1.972 40.916 39.000 -0.093 0.000 1.160 185 F HN 0.146 nan 8.300 nan 0.000 0.451 186 K N 3.750 124.231 120.400 0.134 0.000 2.295 186 K HA 0.107 4.427 4.320 0.001 0.000 0.270 186 K C 0.365 177.033 176.600 0.112 0.000 1.011 186 K CA -0.487 55.870 56.287 0.116 0.000 0.953 186 K CB 0.558 33.093 32.500 0.060 0.000 0.956 186 K HN 0.719 nan 8.250 nan 0.000 0.477 187 N N 0.274 119.033 118.700 0.099 0.000 2.326 187 N HA 0.010 4.750 4.740 0.001 0.000 0.239 187 N C 0.302 175.842 175.510 0.050 0.000 1.301 187 N CA -0.519 52.576 53.050 0.075 0.000 0.909 187 N CB 0.307 38.839 38.487 0.075 0.000 1.156 187 N HN 0.504 nan 8.380 nan 0.000 0.462 188 G N -1.080 107.742 108.800 0.036 0.000 2.614 188 G HA2 0.079 4.039 3.960 0.001 0.000 0.239 188 G HA3 0.079 4.039 3.960 0.001 0.000 0.239 188 G C 1.328 176.242 174.900 0.022 0.000 1.240 188 G CA 0.100 45.213 45.100 0.022 0.000 0.842 188 G HN 0.741 nan 8.290 nan 0.000 0.584 189 T N -1.538 113.024 114.554 0.014 0.000 2.881 189 T HA -0.181 4.170 4.350 0.001 0.000 0.270 189 T C 1.532 176.247 174.700 0.024 0.000 1.068 189 T CA 1.724 63.835 62.100 0.018 0.000 1.131 189 T CB -0.108 68.767 68.868 0.012 0.000 0.871 189 T HN 0.626 nan 8.240 nan 0.000 0.479 190 D N 0.944 121.357 120.400 0.021 0.000 2.349 190 D HA 0.181 4.822 4.640 0.001 0.000 0.224 190 D C 1.663 177.979 176.300 0.026 0.000 1.029 190 D CA 0.726 54.739 54.000 0.022 0.000 0.879 190 D CB -0.483 40.328 40.800 0.018 0.000 0.906 190 D HN 0.633 nan 8.370 nan 0.000 0.528 191 G N 0.109 108.927 108.800 0.031 0.000 2.213 191 G HA2 -0.250 3.710 3.960 0.001 0.000 0.226 191 G HA3 -0.250 3.710 3.960 0.001 0.000 0.226 191 G C 0.432 175.356 174.900 0.041 0.000 0.992 191 G CA 0.105 45.227 45.100 0.036 0.000 0.632 191 G HN 0.391 nan 8.290 nan 0.000 0.511 192 T N 2.604 117.178 114.554 0.033 0.000 2.778 192 T HA 0.250 4.600 4.350 0.001 0.000 0.282 192 T C 1.838 176.558 174.700 0.033 0.000 0.983 192 T CA 0.389 62.506 62.100 0.029 0.000 1.193 192 T CB 0.748 69.627 68.868 0.017 0.000 0.938 192 T HN 0.200 nan 8.240 nan 0.000 0.523 193 I N 3.040 123.632 120.570 0.037 0.000 2.585 193 I HA 0.001 4.172 4.170 0.001 0.000 0.254 193 I C 2.343 178.472 176.117 0.021 0.000 1.129 193 I CA 0.994 62.319 61.300 0.041 0.000 1.455 193 I CB -0.784 37.247 38.000 0.051 0.000 1.111 193 I HN 0.658 nan 8.210 nan 0.000 0.433 194 K N 1.683 122.089 120.400 0.010 0.000 2.113 194 K HA -0.182 4.138 4.320 0.001 0.000 0.208 194 K C 2.076 178.661 176.600 -0.025 0.000 1.047 194 K CA 2.081 58.364 56.287 -0.006 0.000 0.928 194 K CB 0.006 32.502 32.500 -0.006 0.000 0.716 194 K HN 0.298 nan 8.250 nan 0.000 0.446 195 V N -1.786 118.115 119.914 -0.022 0.000 2.490 195 V HA -0.123 3.998 4.120 0.001 0.000 0.250 195 V C 2.185 178.230 176.094 -0.082 0.000 1.061 195 V CA 1.711 63.985 62.300 -0.044 0.000 1.064 195 V CB -0.974 30.834 31.823 -0.024 0.000 0.670 195 V HN 0.343 nan 8.190 nan 0.000 0.461 196 A N 0.578 123.368 122.820 -0.050 0.000 1.898 196 A HA 0.123 4.443 4.320 0.001 0.000 0.214 196 A C 2.181 179.686 177.584 -0.132 0.000 1.183 196 A CA 1.535 53.529 52.037 -0.071 0.000 0.622 196 A CB -0.520 18.505 19.000 0.043 0.000 0.824 196 A HN 0.517 nan 8.150 nan 0.000 0.444 197 I N 0.297 120.828 120.570 -0.067 0.000 2.127 197 I HA -0.264 3.906 4.170 0.001 0.000 0.241 197 I C 1.785 177.834 176.117 -0.113 0.000 1.075 197 I CA 1.623 62.887 61.300 -0.061 0.000 1.334 197 I CB -0.501 37.486 38.000 -0.022 0.000 1.040 197 I HN 0.255 nan 8.210 nan 0.000 0.405 198 D N 1.100 121.432 120.400 -0.113 0.000 2.182 198 D HA -0.164 4.476 4.640 0.001 0.000 0.201 198 D C 2.199 178.368 176.300 -0.219 0.000 0.986 198 D CA 1.520 55.445 54.000 -0.125 0.000 0.847 198 D CB -0.216 40.528 40.800 -0.093 0.000 0.942 198 D HN 0.387 nan 8.370 nan 0.000 0.467 199 A N 0.712 123.313 122.820 -0.365 0.000 1.898 199 A HA -0.124 4.196 4.320 0.001 0.000 0.216 199 A C 2.371 179.462 177.584 -0.822 0.000 1.181 199 A CA 0.845 52.454 52.037 -0.714 0.000 0.620 199 A CB -0.691 17.593 19.000 -1.193 0.000 0.819 199 A HN 0.184 nan 8.150 nan 0.000 0.442 200 I N 0.073 120.275 120.570 -0.613 0.000 2.226 200 I HA -0.263 3.907 4.170 0.001 0.000 0.245 200 I C 2.218 178.254 176.117 -0.135 0.000 1.100 200 I CA 1.151 62.277 61.300 -0.290 0.000 1.374 200 I CB -0.417 37.533 38.000 -0.083 0.000 1.057 200 I HN 0.302 nan 8.210 nan 0.000 0.413 201 N N 0.991 119.619 118.700 -0.120 0.000 2.142 201 N HA -0.111 4.629 4.740 0.001 0.000 0.186 201 N C 1.928 177.420 175.510 -0.029 0.000 1.023 201 N CA 1.624 54.642 53.050 -0.053 0.000 0.852 201 N CB -0.296 38.164 38.487 -0.044 0.000 0.998 201 N HN 0.352 nan 8.380 nan 0.000 0.424 202 A N 0.945 123.730 122.820 -0.058 0.000 1.902 202 A HA 0.016 4.336 4.320 0.001 0.000 0.217 202 A C 2.323 179.996 177.584 0.147 0.000 1.181 202 A CA 1.927 53.988 52.037 0.039 0.000 0.623 202 A CB -0.789 18.196 19.000 -0.025 0.000 0.818 202 A HN 0.316 nan 8.150 nan 0.000 0.443 203 A N -0.626 122.203 122.820 0.016 0.000 2.015 203 A HA 0.177 4.497 4.320 0.001 0.000 0.219 203 A C 2.232 179.891 177.584 0.126 0.000 1.163 203 A CA 1.613 53.704 52.037 0.089 0.000 0.646 203 A CB -1.117 17.982 19.000 0.164 0.000 0.806 203 A HN 0.770 nan 8.150 nan 0.000 0.448 204 G N -0.957 107.895 108.800 0.087 0.000 2.679 204 G HA2 0.348 4.308 3.960 0.001 0.000 0.212 204 G HA3 0.348 4.308 3.960 0.001 0.000 0.212 204 G C 0.588 175.529 174.900 0.069 0.000 1.137 204 G CA 0.738 45.884 45.100 0.076 0.000 0.787 204 G HN 0.802 nan 8.290 nan 0.000 0.534 205 A N 0.073 122.942 122.820 0.082 0.000 2.294 205 A HA 0.778 5.098 4.320 0.001 0.000 0.330 205 A C -2.635 174.945 177.584 -0.007 0.000 1.133 205 A CA -1.556 50.479 52.037 -0.004 0.000 0.836 205 A CB 1.328 20.270 19.000 -0.096 0.000 1.190 205 A HN 0.058 nan 8.150 nan 0.000 0.492 206 P HA 0.344 nan 4.420 nan 0.000 0.275 206 P C -0.698 176.495 177.300 -0.177 0.000 1.228 206 P CA 0.324 63.409 63.100 -0.024 0.000 0.786 206 P CB 0.516 32.198 31.700 -0.030 0.000 0.927 207 H N -0.443 118.707 119.070 0.134 0.000 2.985 207 H HA 0.429 4.985 4.556 0.000 0.000 0.360 207 H C -1.060 174.401 175.328 0.222 0.000 1.221 207 H CA -0.499 55.670 56.048 0.202 0.000 1.121 207 H CB 1.990 31.924 29.762 0.287 0.000 1.854 207 H HN 0.398 nan 8.280 nan 0.000 0.551 208 C N 3.972 123.484 119.300 0.354 0.000 2.431 208 C HA 0.729 5.189 4.460 0.001 0.000 0.321 208 C C -1.188 173.979 174.990 0.295 0.000 1.202 208 C CA -0.432 58.683 59.018 0.162 0.000 1.398 208 C CB -1.456 26.323 27.740 0.065 0.000 2.047 208 C HN 0.691 nan 8.230 nan 0.000 0.465 209 F N 3.354 123.330 119.950 0.042 0.000 2.831 209 F HA 0.720 5.247 4.527 0.001 0.000 0.318 209 F C -1.836 173.972 175.800 0.013 0.000 1.174 209 F CA -1.443 56.572 58.000 0.025 0.000 0.918 209 F CB 0.678 39.686 39.000 0.013 0.000 1.364 209 F HN 0.333 nan 8.300 nan 0.000 0.475 210 L N 1.926 123.284 121.223 0.226 0.000 2.289 210 L HA 0.700 5.041 4.340 0.001 0.000 0.285 210 L C 0.036 177.007 176.870 0.168 0.000 1.049 210 L CA -0.437 54.462 54.840 0.099 0.000 0.804 210 L CB 1.378 43.491 42.059 0.089 0.000 1.195 210 L HN 0.837 nan 8.230 nan 0.000 0.428 211 S N 1.808 117.538 115.700 0.050 0.000 0.000 211 S HA 0.725 5.195 4.470 0.001 0.000 0.000 211 S C -1.204 173.425 174.600 0.049 0.000 0.000 211 S CA -0.498 57.754 58.200 0.086 0.000 0.000 211 S CB 2.046 65.290 63.200 0.074 0.000 0.000 211 S HN 0.197 nan 8.310 nan 0.000 0.000 212 V N 2.579 122.525 119.914 0.053 0.000 2.513 212 V HA 0.553 4.674 4.120 0.001 0.000 0.299 212 V C 0.699 176.802 176.094 0.016 0.000 1.035 212 V CA -0.462 61.866 62.300 0.047 0.000 0.889 212 V CB 1.329 33.184 31.823 0.053 0.000 0.988 212 V HN 1.061 nan 8.190 nan 0.000 0.440 213 T N 1.306 115.878 114.554 0.030 0.000 2.788 213 T HA 0.292 4.642 4.350 0.001 0.000 0.280 213 T C 0.876 175.512 174.700 -0.107 0.000 0.984 213 T CA -0.534 61.581 62.100 0.026 0.000 0.972 213 T CB 0.743 69.720 68.868 0.181 0.000 1.039 213 T HN 0.541 nan 8.240 nan 0.000 0.530 214 K N -0.344 119.933 120.400 -0.205 0.000 2.519 214 K HA -0.002 4.319 4.320 0.001 0.000 0.196 214 K C 0.720 176.869 176.600 -0.752 0.000 1.041 214 K CA 1.057 57.036 56.287 -0.513 0.000 0.954 214 K CB -0.121 32.040 32.500 -0.566 0.000 0.774 214 K HN 0.677 nan 8.250 nan 0.000 0.480 215 W N -0.053 121.077 121.300 -0.284 0.000 3.278 215 W HA 0.237 4.898 4.660 0.000 0.000 0.308 215 W C 0.986 177.136 176.519 -0.615 0.000 1.253 215 W CA 0.163 57.249 57.345 -0.431 0.000 1.759 215 W CB 0.204 29.382 29.460 -0.469 0.000 1.093 215 W HN 0.095 nan 8.180 nan 0.000 0.648 216 G N 0.755 109.393 108.800 -0.270 0.000 2.160 216 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 216 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 216 G C -0.224 174.679 174.900 0.004 0.000 1.008 216 G CA 0.034 45.054 45.100 -0.132 0.000 0.724 216 G HN 0.529 nan 8.290 nan 0.000 0.514 217 H N 0.070 119.200 119.070 0.100 0.000 2.524 217 H HA 0.591 5.148 4.556 0.000 0.000 0.353 217 H C 0.650 176.010 175.328 0.054 0.000 1.136 217 H CA -0.442 55.651 56.048 0.076 0.000 1.193 217 H CB 1.535 31.345 29.762 0.080 0.000 1.558 217 H HN 0.352 nan 8.280 nan 0.000 0.515 218 S N 1.836 117.634 115.700 0.163 0.000 2.576 218 S HA 0.646 5.116 4.470 0.001 0.000 0.276 218 S C 0.137 174.781 174.600 0.074 0.000 1.339 218 S CA -0.437 57.818 58.200 0.093 0.000 1.039 218 S CB 1.321 64.560 63.200 0.065 0.000 0.902 218 S HN 0.798 nan 8.310 nan 0.000 0.516 219 A N 1.755 124.598 122.820 0.039 0.000 2.581 219 A HA 0.719 5.039 4.320 0.001 0.000 0.290 219 A C -1.065 176.499 177.584 -0.032 0.000 1.119 219 A CA -1.032 51.011 52.037 0.010 0.000 0.670 219 A CB 0.736 19.747 19.000 0.019 0.000 1.280 219 A HN 0.814 nan 8.150 nan 0.000 0.425 220 I N 0.859 121.397 120.570 -0.053 0.000 2.353 220 I HA 0.507 4.677 4.170 0.001 0.000 0.293 220 I C -0.788 175.236 176.117 -0.156 0.000 0.992 220 I CA -0.685 60.559 61.300 -0.093 0.000 1.268 220 I CB 1.609 39.573 38.000 -0.060 0.000 1.387 220 I HN 0.313 nan 8.210 nan 0.000 0.478 221 V N 5.333 125.068 119.914 -0.299 0.000 2.735 221 V HA 0.406 4.526 4.120 0.001 0.000 0.310 221 V C -0.709 175.148 176.094 -0.395 0.000 1.061 221 V CA -0.848 61.227 62.300 -0.375 0.000 0.913 221 V CB 2.163 33.656 31.823 -0.550 0.000 1.005 221 V HN 0.688 nan 8.190 nan 0.000 0.428 222 N N 1.438 120.004 118.700 -0.222 0.000 2.399 222 N HA 0.665 5.405 4.740 0.001 0.000 0.280 222 N C -0.383 175.092 175.510 -0.059 0.000 1.008 222 N CA -0.541 52.441 53.050 -0.113 0.000 0.894 222 N CB 2.007 40.459 38.487 -0.058 0.000 1.273 222 N HN 0.884 nan 8.380 nan 0.000 0.486 223 T N -2.291 112.285 114.554 0.036 0.000 2.952 223 T HA 0.404 4.754 4.350 0.001 0.000 0.286 223 T C 1.009 175.758 174.700 0.082 0.000 1.024 223 T CA -0.709 61.443 62.100 0.087 0.000 1.029 223 T CB 1.436 70.434 68.868 0.217 0.000 1.094 223 T HN 0.365 nan 8.240 nan 0.000 0.515 224 S N -0.313 115.425 115.700 0.064 0.000 2.524 224 S HA 0.507 4.977 4.470 0.001 0.000 0.216 224 S C 1.238 175.874 174.600 0.060 0.000 0.987 224 S CA 0.054 58.282 58.200 0.047 0.000 0.909 224 S CB -0.959 62.258 63.200 0.028 0.000 0.781 224 S HN 2.097 nan 8.310 nan 0.000 0.521 225 G N 1.161 110.019 108.800 0.097 0.000 2.712 225 G HA2 -0.032 3.928 3.960 0.001 0.000 0.686 225 G HA3 -0.032 3.928 3.960 0.001 0.000 0.686 225 G C -1.202 173.743 174.900 0.075 0.000 1.181 225 G CA -0.542 44.619 45.100 0.103 0.000 0.762 225 G HN 0.479 nan 8.290 nan 0.000 0.641 226 N N 0.643 119.390 118.700 0.078 0.000 2.483 226 N HA 0.557 5.297 4.740 0.001 0.000 0.267 226 N C 1.187 176.746 175.510 0.082 0.000 0.998 226 N CA 0.347 53.434 53.050 0.062 0.000 0.918 226 N CB 1.344 39.852 38.487 0.036 0.000 1.215 226 N HN 1.072 nan 8.380 nan 0.000 0.500 227 G N 1.326 110.179 108.800 0.089 0.000 2.880 227 G HA2 -0.061 3.900 3.960 0.001 0.000 0.209 227 G HA3 -0.061 3.900 3.960 0.001 0.000 0.209 227 G C 0.157 175.141 174.900 0.139 0.000 1.157 227 G CA 0.033 45.197 45.100 0.107 0.000 0.779 227 G HN 0.541 nan 8.290 nan 0.000 0.539 228 D N 0.754 121.244 120.400 0.150 0.000 3.060 228 D HA 0.241 4.881 4.640 0.001 0.000 0.245 228 D C -0.075 176.335 176.300 0.183 0.000 1.274 228 D CA -0.032 54.083 54.000 0.191 0.000 0.864 228 D CB 0.065 40.998 40.800 0.222 0.000 1.073 228 D HN 0.034 nan 8.370 nan 0.000 0.473 229 C N 0.397 119.804 119.300 0.179 0.000 2.435 229 C HA 0.697 5.157 4.460 0.001 0.000 0.333 229 C C 0.223 175.370 174.990 0.262 0.000 1.202 229 C CA -0.722 58.403 59.018 0.179 0.000 1.830 229 C CB 0.746 28.629 27.740 0.239 0.000 2.326 229 C HN 0.602 nan 8.230 nan 0.000 0.507 230 H N -0.562 118.641 119.070 0.221 0.000 2.966 230 H HA 0.728 5.285 4.556 0.001 0.000 0.330 230 H C -1.074 174.403 175.328 0.248 0.000 1.292 230 H CA -0.956 55.216 56.048 0.206 0.000 1.127 230 H CB 0.683 30.562 29.762 0.195 0.000 1.863 230 H HN 0.643 nan 8.280 nan 0.000 0.543 231 I N 1.085 121.858 120.570 0.339 0.000 2.612 231 I HA 0.389 4.560 4.170 0.001 0.000 0.295 231 I C -0.831 175.497 176.117 0.352 0.000 1.011 231 I CA -0.911 60.549 61.300 0.266 0.000 1.326 231 I CB 0.504 38.622 38.000 0.197 0.000 1.427 231 I HN 0.527 nan 8.210 nan 0.000 0.537 232 I N 7.495 128.221 120.570 0.259 0.000 2.447 232 I HA 0.282 4.453 4.170 0.001 0.000 0.287 232 I C -0.889 175.348 176.117 0.200 0.000 1.023 232 I CA -0.592 60.870 61.300 0.270 0.000 1.083 232 I CB 1.670 39.830 38.000 0.266 0.000 1.245 232 I HN 0.372 nan 8.210 nan 0.000 0.434 233 L N 6.974 128.313 121.223 0.194 0.000 2.265 233 L HA 0.378 4.718 4.340 0.001 0.000 0.288 233 L C 0.596 177.568 176.870 0.170 0.000 1.058 233 L CA -0.371 54.567 54.840 0.163 0.000 0.809 233 L CB 0.582 42.739 42.059 0.164 0.000 1.179 233 L HN 0.694 nan 8.230 nan 0.000 0.429 234 R N 1.311 121.898 120.500 0.144 0.000 2.600 234 R HA 0.497 4.837 4.340 0.001 0.000 0.392 234 R C 0.208 176.592 176.300 0.140 0.000 1.032 234 R CA -0.131 56.067 56.100 0.162 0.000 1.139 234 R CB 0.278 30.664 30.300 0.143 0.000 1.400 234 R HN 0.617 nan 8.270 nan 0.000 0.566 235 G N -1.178 107.680 108.800 0.098 0.000 2.746 235 G HA2 0.217 4.178 3.960 0.001 0.000 0.685 235 G HA3 0.217 4.178 3.960 0.001 0.000 0.685 235 G C -0.058 174.869 174.900 0.045 0.000 1.350 235 G CA -0.522 44.611 45.100 0.056 0.000 0.837 235 G HN 0.707 nan 8.290 nan 0.000 0.564 236 G N -0.987 107.828 108.800 0.024 0.000 3.354 236 G HA2 0.590 4.551 3.960 0.001 0.000 0.174 236 G HA3 0.590 4.551 3.960 0.001 0.000 0.174 236 G C 0.923 175.839 174.900 0.026 0.000 1.140 236 G CA 0.604 45.721 45.100 0.029 0.000 0.897 236 G HN 0.815 nan 8.290 nan 0.000 0.685 237 K N 0.847 121.260 120.400 0.022 0.000 2.211 237 K HA 0.279 4.600 4.320 0.001 0.000 0.203 237 K C 1.044 177.652 176.600 0.014 0.000 1.050 237 K CA 1.479 57.778 56.287 0.021 0.000 0.945 237 K CB -0.039 32.473 32.500 0.020 0.000 0.732 237 K HN 0.560 nan 8.250 nan 0.000 0.451 238 E N 1.648 121.850 120.200 0.003 0.000 2.312 238 E HA 0.362 4.712 4.350 0.001 0.000 0.267 238 E C -2.936 173.621 176.600 -0.071 0.000 0.894 238 E CA -2.620 53.767 56.400 -0.021 0.000 0.773 238 E CB 1.093 30.787 29.700 -0.009 0.000 1.241 238 E HN -0.184 nan 8.360 nan 0.000 0.432 239 P HA 0.187 nan 4.420 nan 0.000 0.269 239 P C -0.370 176.657 177.300 -0.456 0.000 1.215 239 P CA 0.039 63.063 63.100 -0.125 0.000 0.780 239 P CB 0.519 32.211 31.700 -0.014 0.000 0.898 240 N N 0.346 118.801 118.700 -0.409 0.000 2.517 240 N HA 0.020 4.761 4.740 0.001 0.000 0.285 240 N C 0.036 175.376 175.510 -0.283 0.000 1.528 240 N CA -0.480 52.129 53.050 -0.734 0.000 0.892 240 N CB -0.836 37.467 38.487 -0.306 0.000 1.356 240 N HN 0.406 nan 8.380 nan 0.000 0.495 241 Y N -1.133 119.073 120.300 -0.156 0.000 2.500 241 Y HA 0.419 4.970 4.550 0.001 0.000 0.270 241 Y C 0.612 176.536 175.900 0.041 0.000 1.134 241 Y CA -0.768 57.326 58.100 -0.010 0.000 1.293 241 Y CB -0.597 37.850 38.460 -0.021 0.000 1.063 241 Y HN 0.117 nan 8.280 nan 0.000 0.534 242 S N 0.622 116.189 115.700 -0.222 0.000 2.600 242 S HA 0.500 4.970 4.470 0.001 0.000 0.265 242 S C 1.657 176.322 174.600 0.108 0.000 1.325 242 S CA -0.314 57.872 58.200 -0.023 0.000 1.002 242 S CB 1.414 64.548 63.200 -0.110 0.000 0.921 242 S HN 0.549 nan 8.310 nan 0.000 0.554 243 A N 1.800 124.666 122.820 0.076 0.000 1.903 243 A HA -0.217 4.104 4.320 0.001 0.000 0.219 243 A C 2.161 179.759 177.584 0.023 0.000 1.191 243 A CA 2.188 54.258 52.037 0.054 0.000 0.638 243 A CB -1.156 17.864 19.000 0.032 0.000 0.823 243 A HN 0.994 nan 8.150 nan 0.000 0.451 244 K N -1.150 119.238 120.400 -0.021 0.000 2.020 244 K HA -0.286 4.034 4.320 0.001 0.000 0.212 244 K C 1.905 178.402 176.600 -0.172 0.000 1.050 244 K CA 2.159 58.371 56.287 -0.124 0.000 0.929 244 K CB -0.382 31.989 32.500 -0.216 0.000 0.714 244 K HN 0.666 nan 8.250 nan 0.000 0.443 245 H N -0.251 118.797 119.070 -0.037 0.000 2.353 245 H HA -0.072 4.485 4.556 0.000 0.000 0.300 245 H C 2.078 177.414 175.328 0.013 0.000 1.090 245 H CA 1.472 57.510 56.048 -0.017 0.000 1.327 245 H CB -0.198 29.545 29.762 -0.031 0.000 1.383 245 H HN -0.028 nan 8.280 nan 0.000 0.508 246 V N 0.782 120.780 119.914 0.139 0.000 2.392 246 V HA -0.291 3.829 4.120 0.001 0.000 0.249 246 V C 2.530 178.663 176.094 0.064 0.000 1.059 246 V CA 1.700 64.064 62.300 0.107 0.000 1.051 246 V CB -0.971 30.913 31.823 0.102 0.000 0.658 246 V HN 0.612 nan 8.190 nan 0.000 0.455 247 A N -0.279 122.562 122.820 0.035 0.000 1.873 247 A HA -0.215 4.106 4.320 0.001 0.000 0.215 247 A C 2.162 179.752 177.584 0.010 0.000 1.186 247 A CA 1.708 53.754 52.037 0.015 0.000 0.616 247 A CB -0.441 18.555 19.000 -0.006 0.000 0.823 247 A HN 0.623 nan 8.150 nan 0.000 0.442 248 E N -0.246 119.952 120.200 -0.003 0.000 2.077 248 E HA -0.133 4.217 4.350 0.001 0.000 0.193 248 E C 1.961 178.575 176.600 0.024 0.000 0.989 248 E CA 1.380 57.777 56.400 -0.004 0.000 0.800 248 E CB -0.310 29.373 29.700 -0.028 0.000 0.746 248 E HN 0.418 nan 8.360 nan 0.000 0.452 249 V N 1.470 121.413 119.914 0.048 0.000 2.379 249 V HA -0.225 3.896 4.120 0.001 0.000 0.245 249 V C 2.097 178.223 176.094 0.053 0.000 1.044 249 V CA 1.674 64.011 62.300 0.062 0.000 1.036 249 V CB -0.359 31.518 31.823 0.090 0.000 0.664 249 V HN 0.155 nan 8.190 nan 0.000 0.453 250 K N 0.057 120.487 120.400 0.050 0.000 2.057 250 K HA -0.236 4.084 4.320 0.001 0.000 0.207 250 K C 2.258 178.877 176.600 0.032 0.000 1.049 250 K CA 1.829 58.142 56.287 0.043 0.000 0.931 250 K CB -0.201 32.322 32.500 0.039 0.000 0.714 250 K HN 0.548 nan 8.250 nan 0.000 0.440 251 E N 0.245 120.460 120.200 0.024 0.000 2.077 251 E HA -0.155 4.195 4.350 0.001 0.000 0.193 251 E C 2.069 178.679 176.600 0.016 0.000 0.989 251 E CA 1.298 57.707 56.400 0.016 0.000 0.800 251 E CB -0.108 29.597 29.700 0.008 0.000 0.746 251 E HN 0.390 nan 8.360 nan 0.000 0.452 252 G N 1.205 110.017 108.800 0.020 0.000 2.408 252 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 252 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 252 G C 1.602 176.515 174.900 0.021 0.000 1.150 252 G CA 0.603 45.714 45.100 0.019 0.000 0.776 252 G HN 0.194 nan 8.290 nan 0.000 0.542 253 L N 0.257 121.498 121.223 0.029 0.000 2.056 253 L HA -0.052 4.289 4.340 0.001 0.000 0.207 253 L C 2.662 179.546 176.870 0.024 0.000 1.078 253 L CA 1.245 56.104 54.840 0.031 0.000 0.749 253 L CB -0.467 41.620 42.059 0.047 0.000 0.901 253 L HN 0.237 nan 8.230 nan 0.000 0.433 254 N N 0.593 119.307 118.700 0.024 0.000 2.043 254 N HA -0.262 4.479 4.740 0.001 0.000 0.193 254 N C 2.032 177.550 175.510 0.014 0.000 1.037 254 N CA 2.539 55.600 53.050 0.019 0.000 0.851 254 N CB -0.174 38.323 38.487 0.017 0.000 1.027 254 N HN 0.175 nan 8.380 nan 0.000 0.422 255 K N -0.002 120.404 120.400 0.011 0.000 2.113 255 K HA 0.038 4.359 4.320 0.001 0.000 0.208 255 K C 1.954 178.558 176.600 0.006 0.000 1.047 255 K CA 1.771 58.063 56.287 0.007 0.000 0.928 255 K CB -1.438 31.065 32.500 0.006 0.000 0.716 255 K HN 0.508 nan 8.250 nan 0.000 0.446 256 A N -0.652 122.172 122.820 0.007 0.000 2.278 256 A HA 0.480 4.800 4.320 0.001 0.000 0.212 256 A C 1.815 179.402 177.584 0.005 0.000 1.213 256 A CA 0.930 52.969 52.037 0.003 0.000 0.840 256 A CB -0.813 18.186 19.000 -0.001 0.000 0.866 256 A HN 1.680 nan 8.150 nan 0.000 0.489 257 G N -0.825 107.981 108.800 0.010 0.000 2.198 257 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 257 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 257 G C -0.120 174.791 174.900 0.018 0.000 1.042 257 G CA 0.584 45.692 45.100 0.012 0.000 0.791 257 G HN 0.486 nan 8.290 nan 0.000 0.502 258 L N -0.770 120.467 121.223 0.023 0.000 2.323 258 L HA 0.559 4.900 4.340 0.001 0.000 0.265 258 L C -2.009 174.884 176.870 0.038 0.000 1.012 258 L CA -2.716 52.144 54.840 0.033 0.000 0.820 258 L CB 1.895 43.976 42.059 0.036 0.000 1.334 258 L HN -0.161 nan 8.230 nan 0.000 0.427 259 P HA -0.003 nan 4.420 nan 0.000 0.265 259 P C -0.797 176.532 177.300 0.048 0.000 1.187 259 P CA -0.116 63.009 63.100 0.042 0.000 0.766 259 P CB 0.547 32.274 31.700 0.046 0.000 0.820 260 A N 3.954 126.798 122.820 0.039 0.000 3.004 260 A HA 0.271 4.591 4.320 0.001 0.000 0.286 260 A C 0.329 177.941 177.584 0.047 0.000 1.632 260 A CA 0.032 52.095 52.037 0.042 0.000 1.339 260 A CB -0.912 18.107 19.000 0.032 0.000 1.136 260 A HN 0.568 nan 8.150 nan 0.000 0.577 261 Q N 0.041 119.878 119.800 0.062 0.000 2.462 261 Q HA 0.769 5.110 4.340 0.001 0.000 0.285 261 Q C -1.176 174.878 176.000 0.090 0.000 1.035 261 Q CA -0.916 54.922 55.803 0.058 0.000 0.799 261 Q CB 2.051 30.811 28.738 0.036 0.000 1.452 261 Q HN 0.772 nan 8.270 nan 0.000 0.404 262 V N -1.829 118.133 119.914 0.080 0.000 3.147 262 V HA 0.750 4.870 4.120 0.001 0.000 0.306 262 V C -1.052 175.100 176.094 0.097 0.000 1.209 262 V CA -1.010 61.367 62.300 0.128 0.000 1.023 262 V CB 2.088 33.994 31.823 0.139 0.000 1.059 262 V HN 1.055 nan 8.190 nan 0.000 0.435 263 M N 3.602 123.307 119.600 0.176 0.000 2.404 263 M HA 0.727 5.207 4.480 0.001 0.000 0.338 263 M C -1.712 174.691 176.300 0.171 0.000 1.150 263 M CA -0.609 54.768 55.300 0.128 0.000 1.016 263 M CB 1.691 34.432 32.600 0.236 0.000 1.672 263 M HN 0.757 nan 8.290 nan 0.000 0.448 264 I N 3.594 124.251 120.570 0.145 0.000 2.382 264 I HA 0.246 4.416 4.170 0.001 0.000 0.286 264 I C -0.881 175.344 176.117 0.179 0.000 1.002 264 I CA -0.760 60.673 61.300 0.222 0.000 1.135 264 I CB 1.590 39.783 38.000 0.322 0.000 1.288 264 I HN 0.663 nan 8.210 nan 0.000 0.448 265 D N 6.162 126.679 120.400 0.196 0.000 2.325 265 D HA 0.122 4.763 4.640 0.001 0.000 0.251 265 D C 0.563 177.038 176.300 0.291 0.000 1.196 265 D CA -0.071 54.018 54.000 0.149 0.000 0.866 265 D CB 0.730 41.652 40.800 0.204 0.000 1.101 265 D HN 0.217 nan 8.370 nan 0.000 0.476 266 F N 1.706 121.650 119.950 -0.009 0.000 2.661 266 F HA 0.054 4.581 4.527 0.000 0.000 0.298 266 F C 1.717 177.478 175.800 -0.066 0.000 1.137 266 F CA -0.113 57.843 58.000 -0.073 0.000 1.454 266 F CB -0.820 38.114 39.000 -0.110 0.000 1.103 266 F HN 0.221 nan 8.300 nan 0.000 0.577 267 S N -2.207 113.569 115.700 0.127 0.000 2.561 267 S HA 0.455 4.925 4.470 0.001 0.000 0.282 267 S C 0.061 174.644 174.600 -0.029 0.000 1.123 267 S CA 0.023 58.191 58.200 -0.054 0.000 1.011 267 S CB 0.320 63.340 63.200 -0.299 0.000 1.244 267 S HN 0.431 nan 8.310 nan 0.000 0.503 268 H N -0.385 118.723 119.070 0.064 0.000 1.452 268 H HA -0.284 4.272 4.556 0.001 0.000 0.090 268 H C 1.331 176.697 175.328 0.063 0.000 0.968 268 H CA 1.330 57.414 56.048 0.059 0.000 1.901 268 H CB -1.476 28.319 29.762 0.055 0.000 2.257 268 H HN 0.646 nan 8.280 nan 0.000 0.961 269 A N 0.163 123.111 122.820 0.213 0.000 2.168 269 A HA -0.089 4.231 4.320 0.001 0.000 0.215 269 A C 1.894 179.547 177.584 0.115 0.000 1.152 269 A CA 1.542 53.654 52.037 0.126 0.000 0.716 269 A CB -0.240 18.819 19.000 0.100 0.000 0.794 269 A HN 0.534 nan 8.150 nan 0.000 0.465 270 N N 0.182 118.970 118.700 0.147 0.000 2.457 270 N HA -0.068 4.673 4.740 0.001 0.000 0.180 270 N C 1.497 177.087 175.510 0.133 0.000 1.050 270 N CA 1.356 54.515 53.050 0.183 0.000 0.906 270 N CB -0.014 38.613 38.487 0.233 0.000 0.968 270 N HN 0.575 nan 8.380 nan 0.000 0.445 271 S N -1.384 114.358 115.700 0.071 0.000 2.557 271 S HA 0.181 4.651 4.470 0.001 0.000 0.223 271 S C 0.457 175.072 174.600 0.026 0.000 0.969 271 S CA -0.327 57.886 58.200 0.020 0.000 0.927 271 S CB 0.187 63.385 63.200 -0.004 0.000 0.806 271 S HN 0.017 nan 8.310 nan 0.000 0.489 272 S N 2.306 118.036 115.700 0.050 0.000 3.641 272 S HA -0.145 4.326 4.470 0.001 0.000 0.346 272 S C 0.306 174.927 174.600 0.034 0.000 1.074 272 S CA 0.813 59.037 58.200 0.041 0.000 1.026 272 S CB -1.476 61.741 63.200 0.028 0.000 0.908 272 S HN 0.630 nan 8.310 nan 0.000 0.479 273 K N -1.139 119.285 120.400 0.040 0.000 3.069 273 K HA -0.203 4.117 4.320 0.001 0.000 0.267 273 K C -0.238 176.389 176.600 0.044 0.000 1.082 273 K CA 1.140 57.452 56.287 0.041 0.000 0.782 273 K CB -1.441 31.091 32.500 0.054 0.000 1.230 273 K HN 0.842 nan 8.250 nan 0.000 0.488 274 Q N 0.155 119.964 119.800 0.016 0.000 2.413 274 Q HA 0.190 4.530 4.340 0.001 0.000 0.258 274 Q C 1.155 177.120 176.000 -0.059 0.000 1.037 274 Q CA -0.443 55.340 55.803 -0.032 0.000 0.764 274 Q CB 0.348 29.039 28.738 -0.080 0.000 1.217 274 Q HN 0.259 nan 8.270 nan 0.000 0.490 275 F N 2.245 122.173 119.950 -0.036 0.000 2.192 275 F HA -0.207 4.320 4.527 0.000 0.000 0.301 275 F C 1.122 176.900 175.800 -0.036 0.000 1.079 275 F CA 1.255 59.230 58.000 -0.042 0.000 1.303 275 F CB -0.049 38.929 39.000 -0.037 0.000 1.024 275 F HN 0.233 nan 8.300 nan 0.000 0.494 276 K N 0.349 120.339 120.400 -0.684 0.000 2.366 276 K HA -0.023 4.297 4.320 0.001 0.000 0.198 276 K C 1.799 178.274 176.600 -0.207 0.000 1.044 276 K CA 0.467 56.504 56.287 -0.418 0.000 0.973 276 K CB -0.139 32.036 32.500 -0.541 0.000 0.767 276 K HN 0.151 nan 8.250 nan 0.000 0.475 277 K N 1.386 121.674 120.400 -0.187 0.000 2.360 277 K HA -0.129 4.192 4.320 0.001 0.000 0.201 277 K C 1.765 178.282 176.600 -0.139 0.000 1.046 277 K CA 1.058 57.262 56.287 -0.139 0.000 0.945 277 K CB 0.009 32.448 32.500 -0.102 0.000 0.750 277 K HN 0.336 nan 8.250 nan 0.000 0.464 278 Q N -0.242 119.511 119.800 -0.078 0.000 2.234 278 Q HA -0.098 4.242 4.340 0.001 0.000 0.206 278 Q C 1.820 177.757 176.000 -0.105 0.000 0.980 278 Q CA 1.070 56.855 55.803 -0.031 0.000 0.869 278 Q CB -0.075 28.722 28.738 0.099 0.000 0.912 278 Q HN 0.216 nan 8.270 nan 0.000 0.436 279 M N 0.366 119.906 119.600 -0.101 0.000 2.229 279 M HA -0.109 4.371 4.480 0.001 0.000 0.264 279 M C 1.118 177.301 176.300 -0.194 0.000 1.063 279 M CA 1.209 56.439 55.300 -0.116 0.000 1.114 279 M CB -0.615 31.934 32.600 -0.084 0.000 1.387 279 M HN 0.098 nan 8.290 nan 0.000 0.420 280 D N 0.164 120.435 120.400 -0.216 0.000 2.123 280 D HA -0.055 4.585 4.640 0.001 0.000 0.200 280 D C 2.318 178.378 176.300 -0.400 0.000 0.976 280 D CA 0.911 54.773 54.000 -0.229 0.000 0.831 280 D CB -0.269 40.432 40.800 -0.164 0.000 0.974 280 D HN 0.136 nan 8.370 nan 0.000 0.469 281 V N 0.843 120.393 119.914 -0.607 0.000 2.295 281 V HA -0.270 3.851 4.120 0.001 0.000 0.246 281 V C 2.749 178.172 176.094 -1.119 0.000 1.049 281 V CA 1.445 63.097 62.300 -1.079 0.000 1.024 281 V CB -0.662 30.482 31.823 -1.132 0.000 0.648 281 V HN 0.347 nan 8.190 nan 0.000 0.447 282 C N 0.581 119.240 119.300 -1.068 0.000 2.393 282 C HA -0.229 4.231 4.460 0.001 0.000 0.276 282 C C 3.128 177.888 174.990 -0.383 0.000 1.215 282 C CA 1.264 59.825 59.018 -0.762 0.000 1.743 282 C CB -1.293 26.328 27.740 -0.198 0.000 2.044 282 C HN 0.601 nan 8.230 nan 0.000 0.464 283 A N -0.427 122.224 122.820 -0.281 0.000 1.908 283 A HA -0.250 4.071 4.320 0.001 0.000 0.218 283 A C 2.151 179.645 177.584 -0.150 0.000 1.181 283 A CA 2.254 54.191 52.037 -0.166 0.000 0.627 283 A CB -0.991 17.932 19.000 -0.128 0.000 0.818 283 A HN 0.813 nan 8.150 nan 0.000 0.445 284 D N -0.386 119.893 120.400 -0.201 0.000 2.117 284 D HA -0.104 4.536 4.640 0.001 0.000 0.198 284 D C 1.935 178.189 176.300 -0.078 0.000 0.982 284 D CA 1.659 55.601 54.000 -0.095 0.000 0.828 284 D CB 0.080 40.880 40.800 0.000 0.000 0.967 284 D HN 0.211 nan 8.370 nan 0.000 0.464 285 V N 0.617 120.420 119.914 -0.185 0.000 2.427 285 V HA -0.235 3.886 4.120 0.001 0.000 0.248 285 V C 2.843 178.928 176.094 -0.014 0.000 1.051 285 V CA 1.068 63.324 62.300 -0.073 0.000 1.048 285 V CB -0.413 31.355 31.823 -0.092 0.000 0.666 285 V HN 0.407 nan 8.190 nan 0.000 0.456 286 C N -0.609 118.664 119.300 -0.045 0.000 2.429 286 C HA -0.167 4.293 4.460 0.001 0.000 0.277 286 C C 2.855 177.841 174.990 -0.007 0.000 1.262 286 C CA 0.905 59.917 59.018 -0.009 0.000 1.733 286 C CB -0.949 26.777 27.740 -0.023 0.000 2.010 286 C HN 0.580 nan 8.230 nan 0.000 0.483 287 Q N 0.046 119.836 119.800 -0.017 0.000 2.124 287 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 287 Q C 2.271 178.276 176.000 0.008 0.000 0.977 287 Q CA 1.420 57.220 55.803 -0.005 0.000 0.850 287 Q CB -0.307 28.427 28.738 -0.007 0.000 0.901 287 Q HN 0.748 nan 8.270 nan 0.000 0.429 288 Q N 0.248 120.059 119.800 0.018 0.000 2.084 288 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 288 Q C 2.129 178.146 176.000 0.028 0.000 0.978 288 Q CA 1.035 56.856 55.803 0.030 0.000 0.844 288 Q CB -0.077 28.691 28.738 0.050 0.000 0.898 288 Q HN 0.399 nan 8.270 nan 0.000 0.426 289 I N 0.486 121.073 120.570 0.029 0.000 2.202 289 I HA -0.238 3.933 4.170 0.001 0.000 0.242 289 I C 2.336 178.462 176.117 0.016 0.000 1.091 289 I CA 0.934 62.249 61.300 0.026 0.000 1.368 289 I CB -0.294 37.724 38.000 0.031 0.000 1.058 289 I HN 0.148 nan 8.210 nan 0.000 0.410 290 A N 0.470 123.297 122.820 0.011 0.000 2.067 290 A HA -0.062 4.259 4.320 0.001 0.000 0.219 290 A C 2.232 179.820 177.584 0.006 0.000 1.158 290 A CA 1.568 53.609 52.037 0.006 0.000 0.661 290 A CB -1.068 17.934 19.000 0.002 0.000 0.801 290 A HN 0.481 nan 8.150 nan 0.000 0.452 291 G N -2.111 106.694 108.800 0.008 0.000 2.920 291 G HA2 0.364 4.324 3.960 0.001 0.000 0.208 291 G HA3 0.364 4.324 3.960 0.001 0.000 0.208 291 G C 1.012 175.918 174.900 0.009 0.000 1.159 291 G CA 0.578 45.683 45.100 0.008 0.000 0.784 291 G HN 1.582 nan 8.290 nan 0.000 0.535 292 G N -0.340 108.466 108.800 0.010 0.000 2.205 292 G HA2 -0.201 3.759 3.960 0.001 0.000 0.180 292 G HA3 -0.201 3.759 3.960 0.001 0.000 0.180 292 G C 0.096 175.004 174.900 0.013 0.000 1.004 292 G CA 0.105 45.211 45.100 0.010 0.000 0.670 292 G HN 0.516 nan 8.290 nan 0.000 0.496 293 E N 1.370 121.581 120.200 0.019 0.000 2.292 293 E HA 0.467 4.817 4.350 0.001 0.000 0.265 293 E C 1.314 177.927 176.600 0.021 0.000 1.093 293 E CA 0.293 56.707 56.400 0.023 0.000 0.922 293 E CB 0.398 30.118 29.700 0.034 0.000 1.001 293 E HN 0.440 nan 8.360 nan 0.000 0.444 294 K N 3.231 123.642 120.400 0.018 0.000 2.352 294 K HA 0.159 4.479 4.320 0.001 0.000 0.194 294 K C 1.285 177.893 176.600 0.014 0.000 1.038 294 K CA 0.643 56.938 56.287 0.013 0.000 1.023 294 K CB 0.477 32.982 32.500 0.009 0.000 0.840 294 K HN 0.466 nan 8.250 nan 0.000 0.519 295 A N 1.198 124.031 122.820 0.022 0.000 2.206 295 A HA 0.084 4.404 4.320 0.001 0.000 0.211 295 A C 0.881 178.482 177.584 0.030 0.000 1.158 295 A CA 0.233 52.285 52.037 0.025 0.000 0.761 295 A CB -0.310 18.710 19.000 0.034 0.000 0.801 295 A HN 0.128 nan 8.150 nan 0.000 0.473 296 I N 1.551 122.142 120.570 0.034 0.000 2.278 296 I HA 0.056 4.226 4.170 0.001 0.000 0.296 296 I C 0.862 176.983 176.117 0.006 0.000 1.121 296 I CA -0.340 60.983 61.300 0.040 0.000 1.267 296 I CB 0.865 38.905 38.000 0.067 0.000 1.447 296 I HN 0.390 nan 8.210 nan 0.000 0.509 297 I N 2.298 122.852 120.570 -0.025 0.000 3.793 297 I HA 0.477 4.648 4.170 0.001 0.000 0.315 297 I C 0.858 176.913 176.117 -0.104 0.000 1.275 297 I CA -0.025 61.236 61.300 -0.065 0.000 1.214 297 I CB -0.386 37.561 38.000 -0.088 0.000 1.018 297 I HN 0.412 nan 8.210 nan 0.000 0.439 298 G N 0.026 108.770 108.800 -0.094 0.000 2.576 298 G HA2 0.640 4.600 3.960 0.001 0.000 0.290 298 G HA3 0.640 4.600 3.960 0.001 0.000 0.290 298 G C -1.448 173.387 174.900 -0.109 0.000 1.442 298 G CA -0.076 44.942 45.100 -0.137 0.000 0.792 298 G HN 0.511 nan 8.290 nan 0.000 0.491 299 V N -2.400 117.389 119.914 -0.207 0.000 3.159 299 V HA 0.927 5.047 4.120 0.001 0.000 0.308 299 V C -0.560 175.282 176.094 -0.419 0.000 1.190 299 V CA -1.122 60.980 62.300 -0.330 0.000 1.037 299 V CB 2.012 33.474 31.823 -0.603 0.000 1.060 299 V HN 1.161 nan 8.190 nan 0.000 0.437 300 M N 2.415 121.725 119.600 -0.483 0.000 2.393 300 M HA 0.855 5.335 4.480 0.001 0.000 0.299 300 M C -2.264 173.796 176.300 -0.401 0.000 1.103 300 M CA -0.522 54.574 55.300 -0.340 0.000 0.910 300 M CB 2.196 34.721 32.600 -0.125 0.000 1.659 300 M HN 0.708 nan 8.290 nan 0.000 0.445 301 V N 3.367 123.100 119.914 -0.300 0.000 2.808 301 V HA 0.396 4.517 4.120 0.001 0.000 0.308 301 V C -1.018 174.984 176.094 -0.154 0.000 1.099 301 V CA -0.734 61.432 62.300 -0.223 0.000 0.920 301 V CB 2.315 34.001 31.823 -0.228 0.000 1.014 301 V HN 0.846 nan 8.190 nan 0.000 0.425 302 E N 2.336 122.463 120.200 -0.121 0.000 2.081 302 E HA 0.549 4.899 4.350 0.001 0.000 0.281 302 E C -0.572 175.975 176.600 -0.088 0.000 0.986 302 E CA -0.029 56.285 56.400 -0.144 0.000 0.796 302 E CB 1.605 31.203 29.700 -0.170 0.000 1.085 302 E HN 0.631 nan 8.360 nan 0.000 0.398 303 S N 3.429 119.064 115.700 -0.108 0.000 2.549 303 S HA 0.471 4.941 4.470 0.001 0.000 0.280 303 S C -1.324 173.240 174.600 -0.061 0.000 1.109 303 S CA -0.654 57.544 58.200 -0.003 0.000 0.905 303 S CB 1.428 64.685 63.200 0.094 0.000 1.081 303 S HN 0.535 nan 8.310 nan 0.000 0.477 304 H N 2.081 121.215 119.070 0.107 0.000 2.947 304 H HA 0.506 5.062 4.556 0.000 0.000 0.290 304 H C 0.699 176.256 175.328 0.382 0.000 1.430 304 H CA -0.533 55.578 56.048 0.106 0.000 1.189 304 H CB 1.088 30.814 29.762 -0.060 0.000 1.875 304 H HN 0.595 nan 8.280 nan 0.000 0.568 305 L N 0.186 121.823 121.223 0.689 0.000 2.056 305 L HA 0.012 4.352 4.340 0.001 0.000 0.207 305 L C 0.428 177.457 176.870 0.266 0.000 1.078 305 L CA 1.035 56.132 54.840 0.429 0.000 0.749 305 L CB 0.001 42.193 42.059 0.222 0.000 0.901 305 L HN 0.045 nan 8.230 nan 0.000 0.433 306 V N -0.117 119.865 119.914 0.114 0.000 2.628 306 V HA 0.157 4.277 4.120 0.001 0.000 0.306 306 V C 0.006 176.086 176.094 -0.024 0.000 1.045 306 V CA -1.032 61.292 62.300 0.040 0.000 0.905 306 V CB 1.794 33.602 31.823 -0.026 0.000 0.997 306 V HN 0.277 nan 8.190 nan 0.000 0.436 307 E N 3.273 123.447 120.200 -0.043 0.000 2.392 307 E HA 0.570 4.921 4.350 0.001 0.000 0.256 307 E C 0.591 176.947 176.600 -0.406 0.000 1.145 307 E CA 0.349 56.616 56.400 -0.220 0.000 0.929 307 E CB 0.817 30.472 29.700 -0.074 0.000 0.998 307 E HN 1.251 nan 8.360 nan 0.000 0.442 308 G N 1.380 109.615 108.800 -0.943 0.000 2.512 308 G HA2 -0.193 3.767 3.960 0.001 0.000 0.240 308 G HA3 -0.193 3.767 3.960 0.001 0.000 0.240 308 G C -0.677 173.986 174.900 -0.394 0.000 1.246 308 G CA 0.022 44.667 45.100 -0.758 0.000 0.919 308 G HN 1.322 nan 8.290 nan 0.000 0.577 309 N N -0.534 118.036 118.700 -0.217 0.000 3.179 309 N HA 0.587 5.327 4.740 0.001 0.000 0.250 309 N C -0.794 174.647 175.510 -0.115 0.000 1.507 309 N CA 0.129 53.088 53.050 -0.153 0.000 0.883 309 N CB 0.928 39.347 38.487 -0.113 0.000 1.435 309 N HN 1.557 nan 8.380 nan 0.000 0.532 310 Q N -1.504 118.223 119.800 -0.122 0.000 2.565 310 Q HA 0.685 5.025 4.340 0.001 0.000 0.294 310 Q C -1.576 174.349 176.000 -0.125 0.000 1.005 310 Q CA -0.971 54.764 55.803 -0.114 0.000 0.771 310 Q CB 1.810 30.471 28.738 -0.130 0.000 1.486 310 Q HN 0.584 nan 8.270 nan 0.000 0.422 311 S N 0.150 115.785 115.700 -0.108 0.000 2.532 311 S HA 0.381 4.851 4.470 0.001 0.000 0.301 311 S C 0.076 174.594 174.600 -0.135 0.000 1.083 311 S CA -0.630 57.505 58.200 -0.108 0.000 1.025 311 S CB 1.266 64.429 63.200 -0.062 0.000 1.056 311 S HN 0.623 nan 8.310 nan 0.000 0.494 312 L N 4.102 125.228 121.223 -0.162 0.000 2.240 312 L HA 0.237 4.578 4.340 0.001 0.000 0.211 312 L C 2.571 179.376 176.870 -0.109 0.000 1.106 312 L CA 2.400 57.131 54.840 -0.181 0.000 0.793 312 L CB -1.199 40.712 42.059 -0.246 0.000 0.927 312 L HN 0.962 nan 8.230 nan 0.000 0.446 313 E N -1.350 118.806 120.200 -0.073 0.000 2.494 313 E HA 0.022 4.373 4.350 0.001 0.000 0.193 313 E C 1.893 178.470 176.600 -0.038 0.000 1.074 313 E CA 0.736 57.110 56.400 -0.044 0.000 0.867 313 E CB -0.819 28.869 29.700 -0.021 0.000 0.924 313 E HN 0.593 nan 8.360 nan 0.000 0.502 314 S N -2.656 113.014 115.700 -0.049 0.000 2.540 314 S HA 0.409 4.879 4.470 0.001 0.000 0.218 314 S C 2.195 176.772 174.600 -0.038 0.000 0.977 314 S CA 1.041 59.218 58.200 -0.038 0.000 0.918 314 S CB 0.171 63.347 63.200 -0.039 0.000 0.806 314 S HN 1.443 nan 8.310 nan 0.000 0.496 315 G N 1.519 110.291 108.800 -0.046 0.000 2.353 315 G HA2 -0.301 3.659 3.960 0.001 0.000 0.258 315 G HA3 -0.301 3.659 3.960 0.001 0.000 0.258 315 G C -0.035 174.840 174.900 -0.041 0.000 1.013 315 G CA 0.545 45.621 45.100 -0.041 0.000 0.622 315 G HN 0.573 nan 8.290 nan 0.000 0.535 316 E N 2.320 122.495 120.200 -0.041 0.000 2.480 316 E HA 0.272 4.622 4.350 0.001 0.000 0.258 316 E C -1.837 174.736 176.600 -0.045 0.000 0.984 316 E CA -1.093 55.285 56.400 -0.037 0.000 0.930 316 E CB 0.108 29.787 29.700 -0.036 0.000 0.936 316 E HN 0.306 nan 8.360 nan 0.000 0.466 317 P HA -0.076 nan 4.420 nan 0.000 0.264 317 P C -0.336 176.941 177.300 -0.037 0.000 1.179 317 P CA -0.230 62.851 63.100 -0.032 0.000 0.763 317 P CB 0.369 32.057 31.700 -0.019 0.000 0.806 318 L N 2.427 123.628 121.223 -0.037 0.000 2.410 318 L HA 0.294 4.634 4.340 0.001 0.000 0.273 318 L C 0.850 177.720 176.870 0.001 0.000 1.144 318 L CA -0.243 54.573 54.840 -0.040 0.000 0.863 318 L CB -0.567 41.470 42.059 -0.038 0.000 1.140 318 L HN 0.425 nan 8.230 nan 0.000 0.463 319 A N 4.224 127.036 122.820 -0.013 0.000 2.407 319 A HA 0.195 4.515 4.320 0.001 0.000 0.248 319 A C -0.589 177.023 177.584 0.048 0.000 1.082 319 A CA -0.281 51.767 52.037 0.018 0.000 0.785 319 A CB -0.129 18.863 19.000 -0.012 0.000 1.020 319 A HN 0.585 nan 8.150 nan 0.000 0.489 320 Y N 1.225 121.502 120.300 -0.038 0.000 2.411 320 Y HA 0.390 4.941 4.550 0.001 0.000 0.333 320 Y C 1.337 177.184 175.900 -0.088 0.000 1.186 320 Y CA 0.702 58.775 58.100 -0.045 0.000 1.381 320 Y CB 0.545 38.984 38.460 -0.036 0.000 1.273 320 Y HN 1.484 nan 8.280 nan 0.000 0.546 321 G N 4.159 112.435 108.800 -0.873 0.000 2.225 321 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 321 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 321 G C -0.077 174.371 174.900 -0.752 0.000 1.024 321 G CA 0.529 45.134 45.100 -0.826 0.000 0.784 321 G HN 0.716 nan 8.290 nan 0.000 0.507 322 K N 0.296 120.369 120.400 -0.544 0.000 2.426 322 K HA 0.562 4.882 4.320 0.001 0.000 0.254 322 K C 0.534 176.969 176.600 -0.275 0.000 0.936 322 K CA -0.223 55.839 56.287 -0.376 0.000 0.801 322 K CB 1.310 33.692 32.500 -0.196 0.000 1.139 322 K HN 0.210 nan 8.250 nan 0.000 0.424 323 S N 3.632 119.217 115.700 -0.191 0.000 2.558 323 S HA 0.009 4.479 4.470 0.001 0.000 0.291 323 S C 1.126 175.634 174.600 -0.153 0.000 1.306 323 S CA -0.300 57.877 58.200 -0.037 0.000 1.056 323 S CB 0.080 63.286 63.200 0.010 0.000 0.836 323 S HN 0.607 nan 8.310 nan 0.000 0.504 324 I N 2.041 122.481 120.570 -0.218 0.000 3.956 324 I HA 0.243 4.414 4.170 0.001 0.000 0.333 324 I C 0.806 176.863 176.117 -0.099 0.000 1.302 324 I CA -0.166 60.958 61.300 -0.295 0.000 1.122 324 I CB -0.312 37.310 38.000 -0.630 0.000 1.013 324 I HN 0.671 nan 8.210 nan 0.000 0.405 325 T N -2.477 112.081 114.554 0.007 0.000 1.594 325 T HA 0.299 4.650 4.350 0.001 0.000 0.179 325 T C 0.057 174.777 174.700 0.033 0.000 0.686 325 T CA -0.363 61.781 62.100 0.073 0.000 1.183 325 T CB -0.289 68.675 68.868 0.160 0.000 3.378 325 T HN -0.010 nan 8.240 nan 0.000 0.412 326 D N 2.152 122.579 120.400 0.045 0.000 2.399 326 D HA 0.497 5.137 4.640 0.001 0.000 0.241 326 D C 0.200 176.474 176.300 -0.043 0.000 1.133 326 D CA 0.094 54.100 54.000 0.011 0.000 0.890 326 D CB 0.752 41.553 40.800 0.002 0.000 1.201 326 D HN 0.813 nan 8.370 nan 0.000 0.432 327 A N 1.678 124.467 122.820 -0.052 0.000 2.477 327 A HA 0.304 4.624 4.320 0.001 0.000 0.246 327 A C 0.012 177.484 177.584 -0.187 0.000 1.078 327 A CA -0.189 51.752 52.037 -0.160 0.000 0.770 327 A CB 0.119 19.085 19.000 -0.057 0.000 1.011 327 A HN 0.641 nan 8.150 nan 0.000 0.494 328 C N 1.687 120.783 119.300 -0.341 0.000 2.667 328 C HA 0.665 5.125 4.460 0.001 0.000 0.323 328 C C 0.505 175.343 174.990 -0.253 0.000 1.214 328 C CA -0.663 58.241 59.018 -0.191 0.000 1.721 328 C CB 0.981 28.670 27.740 -0.085 0.000 2.275 328 C HN 0.851 nan 8.230 nan 0.000 0.491 329 I N 1.075 121.668 120.570 0.037 0.000 2.823 329 I HA 0.638 4.809 4.170 0.001 0.000 0.290 329 I C 0.697 176.857 176.117 0.071 0.000 1.091 329 I CA 0.144 61.539 61.300 0.158 0.000 1.365 329 I CB 0.103 38.202 38.000 0.165 0.000 1.427 329 I HN 0.710 nan 8.210 nan 0.000 0.583 330 G N 2.466 111.325 108.800 0.098 0.000 2.563 330 G HA2 0.035 3.995 3.960 0.001 0.000 0.283 330 G HA3 0.035 3.995 3.960 0.001 0.000 0.283 330 G C 0.181 175.168 174.900 0.145 0.000 1.309 330 G CA -0.652 44.528 45.100 0.134 0.000 1.022 330 G HN 1.027 nan 8.290 nan 0.000 0.501 331 W N -0.124 121.225 121.300 0.083 0.000 2.358 331 W HA -0.105 4.556 4.660 0.000 0.000 0.303 331 W C 2.094 178.630 176.519 0.028 0.000 1.208 331 W CA 1.736 59.111 57.345 0.050 0.000 1.274 331 W CB 0.093 29.568 29.460 0.025 0.000 1.138 331 W HN 0.659 nan 8.180 nan 0.000 0.515 332 E N 0.661 120.834 120.200 -0.044 0.000 2.038 332 E HA -0.242 4.108 4.350 0.001 0.000 0.195 332 E C 1.665 178.154 176.600 -0.186 0.000 1.000 332 E CA 2.027 58.369 56.400 -0.097 0.000 0.803 332 E CB -0.813 28.901 29.700 0.024 0.000 0.750 332 E HN 0.110 nan 8.360 nan 0.000 0.448 333 D N -0.491 119.839 120.400 -0.116 0.000 2.178 333 D HA -0.089 4.551 4.640 0.001 0.000 0.201 333 D C 1.788 177.970 176.300 -0.196 0.000 0.980 333 D CA 1.218 55.156 54.000 -0.103 0.000 0.842 333 D CB -0.255 40.538 40.800 -0.013 0.000 0.948 333 D HN 0.167 nan 8.370 nan 0.000 0.472 334 T N 0.555 114.907 114.554 -0.337 0.000 2.708 334 T HA -0.161 4.189 4.350 0.001 0.000 0.266 334 T C 1.566 175.928 174.700 -0.564 0.000 1.037 334 T CA 1.204 63.022 62.100 -0.471 0.000 1.146 334 T CB -0.183 68.275 68.868 -0.684 0.000 0.865 334 T HN 0.211 nan 8.240 nan 0.000 0.435 335 D N 1.015 120.963 120.400 -0.753 0.000 2.097 335 D HA -0.098 4.542 4.640 0.001 0.000 0.195 335 D C 2.333 178.486 176.300 -0.245 0.000 0.989 335 D CA 1.327 55.031 54.000 -0.493 0.000 0.827 335 D CB -0.063 40.495 40.800 -0.403 0.000 0.966 335 D HN 0.368 nan 8.370 nan 0.000 0.456 336 A N 1.173 123.874 122.820 -0.199 0.000 1.902 336 A HA -0.120 4.200 4.320 0.001 0.000 0.217 336 A C 2.443 179.970 177.584 -0.094 0.000 1.181 336 A CA 1.173 53.142 52.037 -0.114 0.000 0.623 336 A CB -0.828 18.119 19.000 -0.088 0.000 0.818 336 A HN 0.415 nan 8.150 nan 0.000 0.443 337 L N -0.636 120.523 121.223 -0.106 0.000 2.056 337 L HA -0.095 4.246 4.340 0.001 0.000 0.207 337 L C 2.310 179.149 176.870 -0.052 0.000 1.078 337 L CA 1.387 56.195 54.840 -0.054 0.000 0.749 337 L CB -0.230 41.812 42.059 -0.030 0.000 0.901 337 L HN 0.388 nan 8.230 nan 0.000 0.433 338 L N -0.399 120.762 121.223 -0.104 0.000 2.046 338 L HA -0.196 4.145 4.340 0.001 0.000 0.208 338 L C 2.880 179.717 176.870 -0.056 0.000 1.077 338 L CA 1.375 56.163 54.840 -0.086 0.000 0.747 338 L CB -0.482 41.506 42.059 -0.118 0.000 0.896 338 L HN 0.262 nan 8.230 nan 0.000 0.432 339 R N -0.489 119.974 120.500 -0.061 0.000 2.081 339 R HA -0.169 4.171 4.340 0.001 0.000 0.235 339 R C 2.308 178.592 176.300 -0.027 0.000 1.131 339 R CA 1.236 57.312 56.100 -0.039 0.000 0.960 339 R CB -0.285 29.990 30.300 -0.041 0.000 0.856 339 R HN 0.487 nan 8.270 nan 0.000 0.436 340 Q N 0.565 120.348 119.800 -0.027 0.000 2.061 340 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 340 Q C 2.275 178.274 176.000 -0.003 0.000 0.984 340 Q CA 1.387 57.181 55.803 -0.016 0.000 0.846 340 Q CB -0.163 28.565 28.738 -0.017 0.000 0.902 340 Q HN 0.349 nan 8.270 nan 0.000 0.421 341 L N 0.058 121.286 121.223 0.008 0.000 2.017 341 L HA -0.212 4.128 4.340 0.001 0.000 0.208 341 L C 2.556 179.427 176.870 0.002 0.000 1.073 341 L CA 1.070 55.922 54.840 0.019 0.000 0.745 341 L CB -0.669 41.402 42.059 0.020 0.000 0.894 341 L HN 0.227 nan 8.230 nan 0.000 0.432 342 A N 0.269 123.083 122.820 -0.009 0.000 1.902 342 A HA -0.224 4.096 4.320 0.001 0.000 0.217 342 A C 2.050 179.630 177.584 -0.007 0.000 1.181 342 A CA 2.028 54.059 52.037 -0.010 0.000 0.623 342 A CB -0.614 18.378 19.000 -0.014 0.000 0.818 342 A HN 0.442 nan 8.150 nan 0.000 0.443 343 N N 0.526 119.221 118.700 -0.007 0.000 2.120 343 N HA -0.106 4.634 4.740 0.001 0.000 0.188 343 N C 1.849 177.357 175.510 -0.003 0.000 1.024 343 N CA 1.607 54.653 53.050 -0.006 0.000 0.852 343 N CB -0.636 37.846 38.487 -0.009 0.000 1.003 343 N HN 0.484 nan 8.380 nan 0.000 0.424 344 A N 0.703 123.523 122.820 -0.000 0.000 1.877 344 A HA -0.083 4.237 4.320 0.001 0.000 0.216 344 A C 2.504 180.091 177.584 0.004 0.000 1.186 344 A CA 1.381 53.420 52.037 0.003 0.000 0.620 344 A CB -0.869 18.138 19.000 0.011 0.000 0.822 344 A HN 0.098 nan 8.150 nan 0.000 0.443 345 V N 0.142 120.058 119.914 0.003 0.000 2.332 345 V HA -0.298 3.822 4.120 0.001 0.000 0.248 345 V C 2.519 178.612 176.094 -0.001 0.000 1.055 345 V CA 2.421 64.721 62.300 0.001 0.000 1.038 345 V CB -0.663 31.158 31.823 -0.003 0.000 0.651 345 V HN 0.548 nan 8.190 nan 0.000 0.450 346 K N -0.235 120.164 120.400 -0.002 0.000 2.032 346 K HA -0.192 4.129 4.320 0.001 0.000 0.209 346 K C 2.305 178.904 176.600 -0.001 0.000 1.048 346 K CA 1.570 57.856 56.287 -0.002 0.000 0.927 346 K CB -0.411 32.087 32.500 -0.003 0.000 0.712 346 K HN 0.475 nan 8.250 nan 0.000 0.441 347 A N 1.386 124.205 122.820 -0.001 0.000 1.940 347 A HA -0.220 4.101 4.320 0.001 0.000 0.219 347 A C 2.058 179.642 177.584 0.001 0.000 1.176 347 A CA 1.728 53.764 52.037 -0.000 0.000 0.631 347 A CB -0.515 18.484 19.000 -0.001 0.000 0.814 347 A HN 0.319 nan 8.150 nan 0.000 0.446 348 R N -0.689 119.813 120.500 0.002 0.000 2.092 348 R HA -0.077 4.263 4.340 0.001 0.000 0.231 348 R C 2.380 178.681 176.300 0.002 0.000 1.119 348 R CA 1.443 57.545 56.100 0.004 0.000 0.970 348 R CB -0.267 30.037 30.300 0.005 0.000 0.864 348 R HN 0.514 nan 8.270 nan 0.000 0.440 349 R N 0.238 120.738 120.500 0.001 0.000 2.090 349 R HA -0.015 4.326 4.340 0.001 0.000 0.228 349 R C 0.613 176.913 176.300 0.000 0.000 1.110 349 R CA 0.855 56.955 56.100 0.000 0.000 0.973 349 R CB -0.434 29.865 30.300 -0.001 0.000 0.869 349 R HN 0.397 nan 8.270 nan 0.000 0.440 350 G N 0.000 108.800 108.800 0.000 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 350 G CA 0.000 45.100 45.100 0.000 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925