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 3e5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.048 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 L N 3.470 124.624 121.223 -0.115 0.000 2.417 2 L HA 0.604 4.883 4.340 -0.102 0.000 0.268 2 L C 1.057 177.838 176.870 -0.149 0.000 1.158 2 L CA 0.794 55.426 54.840 -0.346 0.000 0.819 2 L CB 1.512 42.890 42.059 -1.135 0.000 1.112 2 L HN 0.966 nan 8.230 nan 0.000 0.458 3 S N 0.852 116.468 115.700 -0.140 0.000 2.624 3 S HA 0.197 4.606 4.470 -0.102 0.000 0.263 3 S C 0.913 175.561 174.600 0.080 0.000 1.287 3 S CA -0.608 57.589 58.200 -0.004 0.000 0.990 3 S CB 0.743 63.932 63.200 -0.018 0.000 0.950 3 S HN 0.594 nan 8.310 nan 0.000 0.561 4 E N 1.366 121.661 120.200 0.158 0.000 2.085 4 E HA -0.107 4.181 4.350 -0.102 0.000 0.194 4 E C 2.137 178.829 176.600 0.154 0.000 0.994 4 E CA 1.585 58.113 56.400 0.213 0.000 0.801 4 E CB -1.085 28.699 29.700 0.140 0.000 0.743 4 E HN 0.898 nan 8.360 nan 0.000 0.453 5 G N 1.076 109.919 108.800 0.071 0.000 2.422 5 G HA2 -0.265 3.634 3.960 -0.102 0.000 0.218 5 G HA3 -0.265 3.634 3.960 -0.102 0.000 0.218 5 G C 1.476 176.389 174.900 0.022 0.000 1.146 5 G CA 0.672 45.797 45.100 0.042 0.000 0.769 5 G HN 0.277 nan 8.290 nan 0.000 0.547 6 E N -0.308 119.866 120.200 -0.042 0.000 2.072 6 E HA -0.127 4.162 4.350 -0.102 0.000 0.191 6 E C 2.207 178.747 176.600 -0.100 0.000 0.985 6 E CA 0.791 57.112 56.400 -0.131 0.000 0.801 6 E CB -0.212 29.325 29.700 -0.272 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.448 122.768 121.300 0.033 0.000 2.338 7 W HA -0.209 4.386 4.660 -0.108 0.000 0.304 7 W C 2.561 179.115 176.519 0.058 0.000 1.212 7 W CA 0.897 58.266 57.345 0.040 0.000 1.264 7 W CB -0.141 29.338 29.460 0.031 0.000 1.142 7 W HN 0.172 nan 8.180 nan 0.000 0.512 8 Q N 0.510 120.471 119.800 0.269 0.000 2.124 8 Q HA -0.208 4.071 4.340 -0.102 0.000 0.202 8 Q C 2.109 178.224 176.000 0.193 0.000 0.977 8 Q CA 1.567 57.489 55.803 0.198 0.000 0.850 8 Q CB -0.392 28.420 28.738 0.123 0.000 0.901 8 Q HN 0.375 nan 8.270 nan 0.000 0.429 9 L N -0.532 120.777 121.223 0.143 0.000 2.042 9 L HA -0.209 4.069 4.340 -0.102 0.000 0.210 9 L C 2.373 179.385 176.870 0.237 0.000 1.076 9 L CA 0.878 55.810 54.840 0.153 0.000 0.749 9 L CB -0.506 41.595 42.059 0.069 0.000 0.893 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N 0.114 120.162 119.914 0.223 0.000 2.295 10 V HA -0.280 3.778 4.120 -0.102 0.000 0.246 10 V C 2.266 178.549 176.094 0.315 0.000 1.049 10 V CA 1.745 64.209 62.300 0.273 0.000 1.024 10 V CB -0.319 31.653 31.823 0.247 0.000 0.648 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 L N -1.030 120.375 121.223 0.304 0.000 2.418 11 L HA -0.061 4.218 4.340 -0.102 0.000 0.218 11 L C 2.426 179.440 176.870 0.240 0.000 1.125 11 L CA 0.954 55.957 54.840 0.272 0.000 0.835 11 L CB -0.640 41.546 42.059 0.211 0.000 0.953 11 L HN 0.440 nan 8.230 nan 0.000 0.454 12 H N -0.391 118.770 119.070 0.151 0.000 2.357 12 H HA -0.157 4.337 4.556 -0.103 0.000 0.301 12 H C 2.160 177.527 175.328 0.065 0.000 1.082 12 H CA 1.892 57.999 56.048 0.098 0.000 1.342 12 H CB 0.100 29.915 29.762 0.088 0.000 1.389 12 H HN 0.028 nan 8.280 nan 0.000 0.511 13 V N 0.234 120.225 119.914 0.130 0.000 2.548 13 V HA -0.169 3.890 4.120 -0.102 0.000 0.249 13 V C 2.060 178.080 176.094 -0.123 0.000 1.055 13 V CA 1.659 63.951 62.300 -0.013 0.000 1.065 13 V CB -0.522 31.409 31.823 0.179 0.000 0.681 13 V HN 0.698 nan 8.190 nan 0.000 0.462 14 W N 0.283 121.508 121.300 -0.125 0.000 2.425 14 W HA -0.125 4.476 4.660 -0.098 0.000 0.277 14 W C 2.215 178.606 176.519 -0.214 0.000 1.231 14 W CA 1.323 58.569 57.345 -0.165 0.000 1.248 14 W CB -0.130 29.288 29.460 -0.071 0.000 1.117 14 W HN 0.414 nan 8.180 nan 0.000 0.568 15 A N 0.744 123.503 122.820 -0.102 0.000 1.969 15 A HA -0.193 4.065 4.320 -0.102 0.000 0.218 15 A C 1.939 179.325 177.584 -0.330 0.000 1.169 15 A CA 1.329 53.259 52.037 -0.179 0.000 0.635 15 A CB -0.522 18.400 19.000 -0.130 0.000 0.810 15 A HN 0.054 nan 8.150 nan 0.000 0.445 16 K N -0.131 119.996 120.400 -0.456 0.000 2.097 16 K HA -0.035 4.223 4.320 -0.102 0.000 0.205 16 K C 1.890 178.125 176.600 -0.609 0.000 1.050 16 K CA 1.178 57.138 56.287 -0.546 0.000 0.938 16 K CB -0.982 31.019 32.500 -0.832 0.000 0.718 16 K HN 0.353 nan 8.250 nan 0.000 0.442 17 V N 1.938 121.331 119.914 -0.868 0.000 2.427 17 V HA -0.184 3.874 4.120 -0.102 0.000 0.248 17 V C 1.819 177.398 176.094 -0.859 0.000 1.051 17 V CA 1.579 63.156 62.300 -1.204 0.000 1.048 17 V CB -0.449 30.336 31.823 -1.729 0.000 0.666 17 V HN 0.376 nan 8.190 nan 0.000 0.456 18 E N 0.143 119.943 120.200 -0.668 0.000 2.515 18 E HA -0.051 4.238 4.350 -0.102 0.000 0.201 18 E C 2.047 178.515 176.600 -0.219 0.000 1.071 18 E CA 0.701 56.866 56.400 -0.391 0.000 0.880 18 E CB -0.149 29.393 29.700 -0.263 0.000 0.828 18 E HN 0.622 nan 8.360 nan 0.000 0.540 19 A N 1.302 124.003 122.820 -0.199 0.000 2.119 19 A HA -0.096 4.163 4.320 -0.102 0.000 0.216 19 A C 0.969 178.528 177.584 -0.042 0.000 1.152 19 A CA 0.816 52.799 52.037 -0.091 0.000 0.708 19 A CB 0.384 19.349 19.000 -0.058 0.000 0.805 19 A HN 0.089 nan 8.150 nan 0.000 0.460 20 D N -1.282 119.102 120.400 -0.026 0.000 2.823 20 D HA 0.262 4.840 4.640 -0.102 0.000 0.255 20 D C 0.691 177.045 176.300 0.091 0.000 1.257 20 D CA -0.210 53.819 54.000 0.048 0.000 0.803 20 D CB 0.202 41.061 40.800 0.099 0.000 1.384 20 D HN -0.121 nan 8.370 nan 0.000 0.541 21 V N 1.463 121.349 119.914 -0.046 0.000 2.255 21 V HA -0.205 3.854 4.120 -0.102 0.000 0.247 21 V C 2.633 178.727 176.094 0.000 0.000 1.051 21 V CA 2.338 64.585 62.300 -0.089 0.000 1.018 21 V CB -0.730 31.043 31.823 -0.083 0.000 0.641 21 V HN 0.550 nan 8.190 nan 0.000 0.445 22 A N 0.435 123.258 122.820 0.004 0.000 1.933 22 A HA -0.079 4.179 4.320 -0.102 0.000 0.218 22 A C 2.397 179.977 177.584 -0.006 0.000 1.175 22 A CA 1.933 53.970 52.037 0.000 0.000 0.628 22 A CB -1.162 17.837 19.000 -0.001 0.000 0.814 22 A HN 0.547 nan 8.150 nan 0.000 0.444 23 G N -1.373 107.425 108.800 -0.003 0.000 2.408 23 G HA2 -0.179 3.719 3.960 -0.102 0.000 0.217 23 G HA3 -0.179 3.719 3.960 -0.102 0.000 0.217 23 G C 1.359 176.198 174.900 -0.101 0.000 1.150 23 G CA 1.203 46.264 45.100 -0.064 0.000 0.776 23 G HN 0.681 nan 8.290 nan 0.000 0.542 24 H N 0.188 119.190 119.070 -0.113 0.000 2.353 24 H HA 0.024 4.518 4.556 -0.103 0.000 0.300 24 H C 2.834 178.096 175.328 -0.111 0.000 1.090 24 H CA 1.458 57.431 56.048 -0.125 0.000 1.327 24 H CB -0.312 29.344 29.762 -0.176 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.037 108.853 108.800 0.027 0.000 2.418 25 G HA2 -0.273 3.625 3.960 -0.102 0.000 0.217 25 G HA3 -0.273 3.625 3.960 -0.102 0.000 0.217 25 G C 1.478 176.322 174.900 -0.093 0.000 1.158 25 G CA 0.709 45.790 45.100 -0.032 0.000 0.771 25 G HN 0.399 nan 8.290 nan 0.000 0.545 26 Q N 0.083 119.826 119.800 -0.095 0.000 2.020 26 Q HA -0.114 4.165 4.340 -0.102 0.000 0.202 26 Q C 2.306 178.217 176.000 -0.149 0.000 0.982 26 Q CA 1.520 57.244 55.803 -0.132 0.000 0.838 26 Q CB -0.116 28.561 28.738 -0.101 0.000 0.899 26 Q HN 0.328 nan 8.270 nan 0.000 0.423 27 D N 0.422 120.748 120.400 -0.124 0.000 2.117 27 D HA -0.131 4.448 4.640 -0.102 0.000 0.197 27 D C 1.831 178.060 176.300 -0.118 0.000 0.987 27 D CA 1.003 54.932 54.000 -0.118 0.000 0.829 27 D CB -0.145 40.581 40.800 -0.122 0.000 0.961 27 D HN 0.237 nan 8.370 nan 0.000 0.460 28 I N 0.338 120.846 120.570 -0.103 0.000 2.202 28 I HA -0.212 3.897 4.170 -0.102 0.000 0.242 28 I C 2.369 178.358 176.117 -0.213 0.000 1.091 28 I CA 0.671 61.914 61.300 -0.094 0.000 1.368 28 I CB -0.097 37.882 38.000 -0.034 0.000 1.058 28 I HN -0.034 nan 8.210 nan 0.000 0.410 29 L N 0.249 121.272 121.223 -0.332 0.000 2.093 29 L HA -0.203 4.076 4.340 -0.102 0.000 0.208 29 L C 2.499 178.821 176.870 -0.913 0.000 1.085 29 L CA 1.345 55.755 54.840 -0.716 0.000 0.755 29 L CB -0.433 41.161 42.059 -0.775 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.393 119.892 120.570 -0.475 0.000 2.179 30 I HA -0.304 3.805 4.170 -0.102 0.000 0.242 30 I C 2.815 178.824 176.117 -0.179 0.000 1.088 30 I CA 1.028 62.176 61.300 -0.254 0.000 1.357 30 I CB -0.271 37.645 38.000 -0.139 0.000 1.051 30 I HN 0.226 nan 8.210 nan 0.000 0.409 31 R N 1.319 121.715 120.500 -0.174 0.000 2.096 31 R HA -0.188 4.091 4.340 -0.102 0.000 0.235 31 R C 2.094 178.335 176.300 -0.099 0.000 1.127 31 R CA 1.576 57.597 56.100 -0.131 0.000 0.968 31 R CB -0.858 29.372 30.300 -0.117 0.000 0.861 31 R HN 0.267 nan 8.270 nan 0.000 0.440 32 L N -0.390 120.756 121.223 -0.128 0.000 2.017 32 L HA -0.057 4.222 4.340 -0.102 0.000 0.208 32 L C 1.795 178.731 176.870 0.108 0.000 1.073 32 L CA 1.797 56.634 54.840 -0.005 0.000 0.745 32 L CB -0.684 41.309 42.059 -0.111 0.000 0.894 32 L HN 0.119 nan 8.230 nan 0.000 0.432 33 F N 0.242 120.181 119.950 -0.018 0.000 2.186 33 F HA -0.108 4.356 4.527 -0.105 0.000 0.299 33 F C 2.400 178.156 175.800 -0.072 0.000 1.090 33 F CA 1.085 59.065 58.000 -0.034 0.000 1.307 33 F CB -1.030 37.925 39.000 -0.076 0.000 1.019 33 F HN 0.122 nan 8.300 nan 0.000 0.489 34 K N -0.355 120.097 120.400 0.087 0.000 2.062 34 K HA -0.056 4.203 4.320 -0.102 0.000 0.205 34 K C 2.122 178.643 176.600 -0.131 0.000 1.051 34 K CA 1.508 57.778 56.287 -0.028 0.000 0.941 34 K CB -0.328 32.141 32.500 -0.053 0.000 0.719 34 K HN 0.084 nan 8.250 nan 0.000 0.440 35 S N -0.211 115.365 115.700 -0.207 0.000 2.436 35 S HA -0.011 4.397 4.470 -0.102 0.000 0.228 35 S C 0.298 174.392 174.600 -0.844 0.000 1.014 35 S CA 0.537 58.439 58.200 -0.496 0.000 0.950 35 S CB 0.050 62.925 63.200 -0.542 0.000 0.784 35 S HN 0.300 nan 8.310 nan 0.000 0.504 36 H N -0.258 118.688 119.070 -0.206 0.000 2.651 36 H HA 0.235 4.735 4.556 -0.094 0.000 0.252 36 H C -2.530 172.724 175.328 -0.122 0.000 1.365 36 H CA -1.514 54.355 56.048 -0.299 0.000 1.539 36 H CB 1.096 30.517 29.762 -0.567 0.000 1.621 36 H HN 0.093 nan 8.280 nan 0.000 0.526 37 P HA -0.170 nan 4.420 nan 0.000 0.222 37 P C 1.748 179.066 177.300 0.030 0.000 1.147 37 P CA 0.931 64.039 63.100 0.014 0.000 0.790 37 P CB 0.427 32.117 31.700 -0.017 0.000 0.780 38 E N 0.132 120.345 120.200 0.023 0.000 2.209 38 E HA -0.199 4.089 4.350 -0.102 0.000 0.196 38 E C 1.437 178.072 176.600 0.058 0.000 0.993 38 E CA 2.117 58.550 56.400 0.056 0.000 0.819 38 E CB -1.648 28.105 29.700 0.089 0.000 0.745 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.297 114.264 114.554 0.011 0.000 2.821 39 T HA -0.114 4.174 4.350 -0.102 0.000 0.267 39 T C 2.026 176.960 174.700 0.389 0.000 1.046 39 T CA 1.028 63.243 62.100 0.192 0.000 1.139 39 T CB -0.438 68.602 68.868 0.287 0.000 0.871 39 T HN 0.144 nan 8.240 nan 0.000 0.454 40 L N 1.859 123.184 121.223 0.171 0.000 2.083 40 L HA 0.076 4.355 4.340 -0.102 0.000 0.209 40 L C 2.489 179.392 176.870 0.055 0.000 1.083 40 L CA 2.060 56.776 54.840 -0.206 0.000 0.752 40 L CB -1.035 40.719 42.059 -0.508 0.000 0.899 40 L HN 0.334 nan 8.230 nan 0.000 0.433 41 E N -0.517 119.733 120.200 0.085 0.000 2.265 41 E HA -0.197 4.091 4.350 -0.102 0.000 0.196 41 E C 1.772 178.443 176.600 0.119 0.000 0.996 41 E CA 0.936 57.390 56.400 0.090 0.000 0.832 41 E CB -0.045 29.709 29.700 0.090 0.000 0.756 41 E HN 0.314 nan 8.360 nan 0.000 0.491 42 K N -0.301 120.196 120.400 0.162 0.000 2.439 42 K HA -0.024 4.234 4.320 -0.102 0.000 0.197 42 K C -0.350 176.183 176.600 -0.112 0.000 1.041 42 K CA 0.341 56.647 56.287 0.031 0.000 0.970 42 K CB 0.021 32.533 32.500 0.020 0.000 0.773 42 K HN 0.155 nan 8.250 nan 0.000 0.479 43 F N 1.397 121.372 119.950 0.042 0.000 2.293 43 F HA 0.145 4.611 4.527 -0.102 0.000 0.370 43 F C 0.977 176.732 175.800 -0.075 0.000 1.090 43 F CA -0.737 57.258 58.000 -0.009 0.000 1.133 43 F CB 1.160 40.235 39.000 0.125 0.000 1.360 43 F HN -0.164 nan 8.300 nan 0.000 0.489 44 D N 1.143 121.563 120.400 0.034 0.000 2.221 44 D HA -0.164 4.415 4.640 -0.102 0.000 0.204 44 D C 2.269 178.545 176.300 -0.039 0.000 0.982 44 D CA 1.060 55.062 54.000 0.004 0.000 0.857 44 D CB -0.004 40.783 40.800 -0.021 0.000 0.934 44 D HN 0.469 nan 8.370 nan 0.000 0.475 45 R N -0.811 119.587 120.500 -0.171 0.000 2.148 45 R HA -0.076 4.202 4.340 -0.102 0.000 0.227 45 R C 0.877 176.893 176.300 -0.474 0.000 1.103 45 R CA 0.966 56.800 56.100 -0.444 0.000 0.983 45 R CB 0.060 29.860 30.300 -0.832 0.000 0.874 45 R HN 0.119 nan 8.270 nan 0.000 0.451 46 F N -0.417 119.578 119.950 0.075 0.000 2.767 46 F HA 0.191 4.655 4.527 -0.105 0.000 0.323 46 F C 1.254 176.884 175.800 -0.284 0.000 1.091 46 F CA -0.318 57.599 58.000 -0.138 0.000 1.192 46 F CB 0.384 39.215 39.000 -0.282 0.000 1.056 46 F HN -0.065 nan 8.300 nan 0.000 0.571 47 K N 0.945 121.360 120.400 0.025 0.000 2.555 47 K HA -0.112 4.147 4.320 -0.102 0.000 0.193 47 K C 1.482 178.062 176.600 -0.032 0.000 1.032 47 K CA 1.297 57.558 56.287 -0.044 0.000 1.004 47 K CB -0.759 31.749 32.500 0.014 0.000 0.804 47 K HN 0.414 nan 8.250 nan 0.000 0.496 48 H N 0.893 119.965 119.070 0.003 0.000 2.524 48 H HA 0.079 4.574 4.556 -0.102 0.000 0.282 48 H C 0.308 175.640 175.328 0.006 0.000 1.016 48 H CA -0.036 56.014 56.048 0.005 0.000 1.270 48 H CB -0.432 29.336 29.762 0.010 0.000 1.394 48 H HN 0.130 nan 8.280 nan 0.000 0.568 49 L N 2.048 122.970 121.223 -0.501 0.000 2.360 49 L HA 0.109 4.388 4.340 -0.102 0.000 0.276 49 L C 0.852 177.632 176.870 -0.149 0.000 1.121 49 L CA -0.158 54.495 54.840 -0.311 0.000 0.845 49 L CB 0.916 42.772 42.059 -0.338 0.000 1.143 49 L HN 0.021 nan 8.230 nan 0.000 0.452 50 K N 0.922 121.278 120.400 -0.074 0.000 2.412 50 K HA 0.183 4.441 4.320 -0.102 0.000 0.202 50 K C 0.432 177.013 176.600 -0.033 0.000 1.102 50 K CA 0.240 56.500 56.287 -0.045 0.000 1.027 50 K CB 1.049 33.538 32.500 -0.018 0.000 0.931 50 K HN 0.744 nan 8.250 nan 0.000 0.557 51 T N -2.769 111.767 114.554 -0.029 0.000 2.906 51 T HA 0.304 4.593 4.350 -0.102 0.000 0.295 51 T C 0.972 175.660 174.700 -0.019 0.000 1.075 51 T CA -0.730 61.358 62.100 -0.020 0.000 1.005 51 T CB 2.713 71.573 68.868 -0.013 0.000 1.136 51 T HN 0.018 nan 8.240 nan 0.000 0.498 52 E N 0.845 121.035 120.200 -0.018 0.000 2.110 52 E HA -0.126 4.162 4.350 -0.102 0.000 0.193 52 E C 2.202 178.790 176.600 -0.020 0.000 0.988 52 E CA 1.418 57.807 56.400 -0.018 0.000 0.804 52 E CB -0.502 29.184 29.700 -0.024 0.000 0.745 52 E HN 0.787 nan 8.360 nan 0.000 0.458 53 A N 0.917 123.727 122.820 -0.017 0.000 1.933 53 A HA -0.226 4.033 4.320 -0.102 0.000 0.218 53 A C 1.918 179.497 177.584 -0.008 0.000 1.175 53 A CA 1.677 53.706 52.037 -0.013 0.000 0.628 53 A CB -0.476 18.519 19.000 -0.009 0.000 0.814 53 A HN 0.340 nan 8.150 nan 0.000 0.444 54 E N -0.649 119.548 120.200 -0.006 0.000 2.072 54 E HA -0.162 4.126 4.350 -0.102 0.000 0.191 54 E C 2.087 178.682 176.600 -0.008 0.000 0.985 54 E CA 1.367 57.769 56.400 0.002 0.000 0.801 54 E CB -0.274 29.426 29.700 -0.001 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.452 55 M N 0.623 120.208 119.600 -0.025 0.000 2.080 55 M HA -0.206 4.212 4.480 -0.102 0.000 0.260 55 M C 2.134 178.412 176.300 -0.037 0.000 1.068 55 M CA 1.577 56.857 55.300 -0.033 0.000 1.109 55 M CB -0.217 32.378 32.600 -0.009 0.000 1.342 55 M HN -0.078 nan 8.290 nan 0.000 0.405 56 K N 0.070 120.451 120.400 -0.032 0.000 2.283 56 K HA -0.038 4.220 4.320 -0.102 0.000 0.202 56 K C 1.821 178.410 176.600 -0.018 0.000 1.048 56 K CA 1.141 57.407 56.287 -0.035 0.000 0.948 56 K CB -0.124 32.356 32.500 -0.034 0.000 0.742 56 K HN 0.311 nan 8.250 nan 0.000 0.458 57 A N 0.759 123.577 122.820 -0.003 0.000 2.169 57 A HA 0.005 4.264 4.320 -0.102 0.000 0.212 57 A C 1.025 178.628 177.584 0.031 0.000 1.153 57 A CA 0.146 52.191 52.037 0.013 0.000 0.756 57 A CB 0.150 19.162 19.000 0.020 0.000 0.813 57 A HN 0.122 nan 8.150 nan 0.000 0.471 58 S N -0.010 115.710 115.700 0.034 0.000 2.448 58 S HA 0.242 4.651 4.470 -0.102 0.000 0.279 58 S C 0.908 175.549 174.600 0.068 0.000 1.195 58 S CA -0.221 58.025 58.200 0.076 0.000 1.051 58 S CB 0.824 64.081 63.200 0.095 0.000 0.948 58 S HN 0.428 nan 8.310 nan 0.000 0.493 59 E N 3.907 124.155 120.200 0.081 0.000 2.106 59 E HA -0.112 4.176 4.350 -0.102 0.000 0.192 59 E C 1.290 177.959 176.600 0.115 0.000 0.984 59 E CA 1.633 58.078 56.400 0.076 0.000 0.806 59 E CB -0.145 29.594 29.700 0.065 0.000 0.750 59 E HN 0.831 nan 8.360 nan 0.000 0.458 60 D N -0.973 119.531 120.400 0.174 0.000 2.178 60 D HA -0.143 4.436 4.640 -0.102 0.000 0.201 60 D C 1.778 178.285 176.300 0.345 0.000 0.980 60 D CA 0.724 54.880 54.000 0.260 0.000 0.842 60 D CB -0.093 40.883 40.800 0.294 0.000 0.948 60 D HN 0.243 nan 8.370 nan 0.000 0.472 61 L N 0.875 122.222 121.223 0.206 0.000 2.056 61 L HA -0.063 4.215 4.340 -0.102 0.000 0.207 61 L C 2.068 178.899 176.870 -0.065 0.000 1.078 61 L CA 1.781 56.498 54.840 -0.203 0.000 0.749 61 L CB -0.613 41.207 42.059 -0.398 0.000 0.901 61 L HN -0.077 nan 8.230 nan 0.000 0.433 62 K N -0.763 119.635 120.400 -0.003 0.000 2.097 62 K HA -0.191 4.068 4.320 -0.102 0.000 0.206 62 K C 2.215 178.843 176.600 0.047 0.000 1.049 62 K CA 1.225 57.512 56.287 -0.000 0.000 0.933 62 K CB -0.037 32.466 32.500 0.006 0.000 0.717 62 K HN 0.241 nan 8.250 nan 0.000 0.442 63 K N -0.373 120.088 120.400 0.103 0.000 2.026 63 K HA -0.202 4.056 4.320 -0.102 0.000 0.208 63 K C 2.173 178.874 176.600 0.169 0.000 1.048 63 K CA 1.735 58.099 56.287 0.129 0.000 0.929 63 K CB -0.278 32.316 32.500 0.157 0.000 0.713 63 K HN 0.296 nan 8.250 nan 0.000 0.439 64 H N -0.151 119.006 119.070 0.146 0.000 2.423 64 H HA -0.022 4.471 4.556 -0.104 0.000 0.297 64 H C 1.851 177.237 175.328 0.097 0.000 1.075 64 H CA 1.585 57.743 56.048 0.183 0.000 1.342 64 H CB -0.373 29.601 29.762 0.353 0.000 1.395 64 H HN 0.310 nan 8.280 nan 0.000 0.530 65 G N -0.323 108.485 108.800 0.014 0.000 2.440 65 G HA2 -0.240 3.658 3.960 -0.102 0.000 0.218 65 G HA3 -0.240 3.658 3.960 -0.102 0.000 0.218 65 G C 1.810 176.683 174.900 -0.044 0.000 1.154 65 G CA 1.200 46.266 45.100 -0.056 0.000 0.767 65 G HN 0.374 nan 8.290 nan 0.000 0.552 66 V N 0.817 120.722 119.914 -0.015 0.000 2.358 66 V HA -0.170 3.889 4.120 -0.102 0.000 0.246 66 V C 3.140 179.227 176.094 -0.011 0.000 1.047 66 V CA 2.298 64.597 62.300 -0.002 0.000 1.035 66 V CB -0.923 30.910 31.823 0.017 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N 0.172 114.701 114.554 -0.041 0.000 2.665 67 T HA -0.200 4.089 4.350 -0.102 0.000 0.268 67 T C 1.937 176.589 174.700 -0.079 0.000 1.035 67 T CA 1.847 63.911 62.100 -0.059 0.000 1.151 67 T CB -0.285 68.524 68.868 -0.100 0.000 0.862 67 T HN 0.285 nan 8.240 nan 0.000 0.438 68 V N 1.379 121.199 119.914 -0.155 0.000 2.295 68 V HA -0.090 3.969 4.120 -0.102 0.000 0.246 68 V C 2.470 178.568 176.094 0.006 0.000 1.049 68 V CA 1.486 63.745 62.300 -0.068 0.000 1.024 68 V CB -0.617 31.167 31.823 -0.064 0.000 0.648 68 V HN 0.451 nan 8.190 nan 0.000 0.447 69 L N -0.509 120.740 121.223 0.042 0.000 2.217 69 L HA -0.109 4.170 4.340 -0.102 0.000 0.211 69 L C 2.556 179.543 176.870 0.195 0.000 1.107 69 L CA 1.451 56.392 54.840 0.168 0.000 0.783 69 L CB -0.946 41.205 42.059 0.153 0.000 0.919 69 L HN 0.363 nan 8.230 nan 0.000 0.442 70 T N 0.164 114.778 114.554 0.099 0.000 2.777 70 T HA -0.127 4.161 4.350 -0.102 0.000 0.266 70 T C 2.059 176.792 174.700 0.053 0.000 1.040 70 T CA 1.338 63.492 62.100 0.090 0.000 1.141 70 T CB -0.106 68.796 68.868 0.056 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.123 123.959 122.820 0.027 0.000 1.898 71 A HA 0.033 4.292 4.320 -0.102 0.000 0.216 71 A C 2.216 179.762 177.584 -0.064 0.000 1.181 71 A CA 1.101 53.139 52.037 0.002 0.000 0.620 71 A CB -0.723 18.290 19.000 0.021 0.000 0.819 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.105 121.262 121.223 -0.110 0.000 2.056 72 L HA 0.027 4.306 4.340 -0.102 0.000 0.207 72 L C 2.395 179.017 176.870 -0.414 0.000 1.078 72 L CA 2.227 56.885 54.840 -0.302 0.000 0.749 72 L CB -1.072 40.790 42.059 -0.329 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.074 107.564 108.800 -0.269 0.000 2.422 73 G HA2 -0.258 3.640 3.960 -0.102 0.000 0.218 73 G HA3 -0.258 3.640 3.960 -0.102 0.000 0.218 73 G C 1.601 176.362 174.900 -0.232 0.000 1.146 73 G CA 0.783 45.649 45.100 -0.391 0.000 0.769 73 G HN 0.622 nan 8.290 nan 0.000 0.547 74 A N 0.579 123.339 122.820 -0.100 0.000 1.933 74 A HA 0.069 4.328 4.320 -0.102 0.000 0.218 74 A C 2.386 179.920 177.584 -0.083 0.000 1.175 74 A CA 1.210 53.209 52.037 -0.063 0.000 0.628 74 A CB -0.302 18.686 19.000 -0.020 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.417 120.090 120.570 -0.106 0.000 2.202 75 I HA -0.234 3.875 4.170 -0.102 0.000 0.242 75 I C 2.318 178.390 176.117 -0.076 0.000 1.091 75 I CA 1.055 62.325 61.300 -0.050 0.000 1.368 75 I CB -0.274 37.681 38.000 -0.075 0.000 1.058 75 I HN 0.281 nan 8.210 nan 0.000 0.410 76 L N 0.353 121.444 121.223 -0.220 0.000 2.083 76 L HA -0.209 4.070 4.340 -0.102 0.000 0.209 76 L C 2.246 178.977 176.870 -0.232 0.000 1.083 76 L CA 1.426 56.153 54.840 -0.188 0.000 0.752 76 L CB -0.554 41.274 42.059 -0.385 0.000 0.899 76 L HN 0.169 nan 8.230 nan 0.000 0.433 77 K N -0.249 120.024 120.400 -0.213 0.000 2.504 77 K HA -0.071 4.188 4.320 -0.102 0.000 0.195 77 K C 1.629 178.100 176.600 -0.215 0.000 1.036 77 K CA 0.425 56.605 56.287 -0.178 0.000 0.984 77 K CB 0.147 32.586 32.500 -0.101 0.000 0.788 77 K HN 0.104 nan 8.250 nan 0.000 0.488 78 K N 0.804 121.079 120.400 -0.209 0.000 2.459 78 K HA 0.018 4.276 4.320 -0.102 0.000 0.193 78 K C -0.061 176.316 176.600 -0.372 0.000 1.030 78 K CA 0.331 56.503 56.287 -0.191 0.000 1.026 78 K CB 0.169 32.634 32.500 -0.058 0.000 0.809 78 K HN 0.064 nan 8.250 nan 0.000 0.504 79 K N 0.052 119.962 120.400 -0.817 0.000 3.148 79 K HA -0.253 4.005 4.320 -0.102 0.000 0.267 79 K C 0.687 176.722 176.600 -0.942 0.000 0.996 79 K CA 0.268 55.479 56.287 -1.795 0.000 0.737 79 K CB -1.927 29.645 32.500 -1.547 0.000 1.308 79 K HN 0.498 nan 8.250 nan 0.000 0.470 80 G N -0.422 108.040 108.800 -0.563 0.000 2.268 80 G HA2 -0.323 3.576 3.960 -0.102 0.000 0.240 80 G HA3 -0.323 3.576 3.960 -0.102 0.000 0.240 80 G C -0.063 174.304 174.900 -0.888 0.000 1.010 80 G CA 0.374 45.132 45.100 -0.570 0.000 0.618 80 G HN 0.573 nan 8.290 nan 0.000 0.516 81 H N 1.273 120.094 119.070 -0.414 0.000 2.640 81 H HA 0.451 4.948 4.556 -0.098 0.000 0.220 81 H C 1.287 176.531 175.328 -0.139 0.000 1.852 81 H CA 0.449 56.349 56.048 -0.248 0.000 1.275 81 H CB -0.541 29.118 29.762 -0.171 0.000 1.675 81 H HN 0.783 nan 8.280 nan 0.000 0.523 82 H N -0.967 118.105 119.070 0.003 0.000 2.512 82 H HA 0.128 4.622 4.556 -0.104 0.000 0.276 82 H C 1.234 176.573 175.328 0.018 0.000 1.126 82 H CA -0.048 56.006 56.048 0.009 0.000 1.060 82 H CB 0.624 30.393 29.762 0.012 0.000 1.646 82 H HN 0.343 nan 8.280 nan 0.000 0.571 83 E N 2.676 123.004 120.200 0.213 0.000 2.070 83 E HA -0.208 4.081 4.350 -0.102 0.000 0.197 83 E C 2.321 178.976 176.600 0.092 0.000 1.004 83 E CA 2.102 58.588 56.400 0.143 0.000 0.805 83 E CB -0.248 29.503 29.700 0.085 0.000 0.744 83 E HN 0.539 nan 8.360 nan 0.000 0.451 84 A N -0.026 122.840 122.820 0.077 0.000 1.969 84 A HA -0.141 4.117 4.320 -0.102 0.000 0.218 84 A C 2.005 179.619 177.584 0.051 0.000 1.169 84 A CA 1.707 53.775 52.037 0.052 0.000 0.635 84 A CB -0.501 18.524 19.000 0.042 0.000 0.810 84 A HN 0.276 nan 8.150 nan 0.000 0.445 85 E N -0.506 119.731 120.200 0.063 0.000 2.112 85 E HA -0.025 4.264 4.350 -0.102 0.000 0.190 85 E C 1.677 178.296 176.600 0.032 0.000 0.979 85 E CA 0.549 56.978 56.400 0.048 0.000 0.814 85 E CB -0.203 29.528 29.700 0.052 0.000 0.762 85 E HN 0.403 nan 8.360 nan 0.000 0.460 86 L N 0.942 122.173 121.223 0.014 0.000 2.156 86 L HA -0.030 4.249 4.340 -0.102 0.000 0.208 86 L C 1.968 178.835 176.870 -0.005 0.000 1.095 86 L CA 1.398 56.220 54.840 -0.030 0.000 0.770 86 L CB -0.642 41.359 42.059 -0.097 0.000 0.914 86 L HN 0.040 nan 8.230 nan 0.000 0.439 87 K N 0.033 120.443 120.400 0.015 0.000 2.015 87 K HA -0.195 4.063 4.320 -0.102 0.000 0.216 87 K C -0.430 176.180 176.600 0.017 0.000 1.052 87 K CA 2.178 58.475 56.287 0.016 0.000 0.937 87 K CB -0.991 31.520 32.500 0.020 0.000 0.719 87 K HN 0.267 nan 8.250 nan 0.000 0.446 88 P HA -0.141 nan 4.420 nan 0.000 0.219 88 P C 1.537 178.876 177.300 0.065 0.000 1.150 88 P CA 0.940 64.062 63.100 0.036 0.000 0.814 88 P CB -0.005 31.722 31.700 0.045 0.000 0.787 89 L N 0.389 121.657 121.223 0.076 0.000 2.027 89 L HA -0.048 4.230 4.340 -0.102 0.000 0.206 89 L C 2.545 179.492 176.870 0.129 0.000 1.074 89 L CA 2.100 57.008 54.840 0.113 0.000 0.745 89 L CB -1.538 40.540 42.059 0.031 0.000 0.898 89 L HN -0.103 nan 8.230 nan 0.000 0.433 90 A N -1.123 121.733 122.820 0.061 0.000 1.908 90 A HA -0.280 3.978 4.320 -0.102 0.000 0.218 90 A C 2.173 179.755 177.584 -0.003 0.000 1.181 90 A CA 1.949 54.055 52.037 0.116 0.000 0.627 90 A CB -0.642 18.411 19.000 0.088 0.000 0.818 90 A HN 0.666 nan 8.150 nan 0.000 0.445 91 Q N 0.032 119.806 119.800 -0.044 0.000 2.061 91 Q HA -0.172 4.107 4.340 -0.102 0.000 0.204 91 Q C 2.514 178.398 176.000 -0.193 0.000 0.984 91 Q CA 2.142 57.862 55.803 -0.138 0.000 0.846 91 Q CB -0.318 28.369 28.738 -0.085 0.000 0.902 91 Q HN 0.869 nan 8.270 nan 0.000 0.421 92 S N -0.291 115.361 115.700 -0.080 0.000 2.387 92 S HA -0.148 4.261 4.470 -0.102 0.000 0.226 92 S C 1.560 175.955 174.600 -0.342 0.000 1.026 92 S CA 1.067 59.128 58.200 -0.232 0.000 0.972 92 S CB -0.362 62.774 63.200 -0.106 0.000 0.814 92 S HN 0.386 nan 8.310 nan 0.000 0.477 93 H N 1.929 120.937 119.070 -0.104 0.000 2.395 93 H HA 0.383 4.876 4.556 -0.104 0.000 0.299 93 H C 2.467 177.661 175.328 -0.225 0.000 1.070 93 H CA 1.244 57.312 56.048 0.032 0.000 1.356 93 H CB -0.592 29.306 29.762 0.225 0.000 1.401 93 H HN 0.575 nan 8.280 nan 0.000 0.524 94 A N -0.148 122.359 122.820 -0.523 0.000 1.874 94 A HA -0.119 4.140 4.320 -0.102 0.000 0.214 94 A C 2.405 179.333 177.584 -1.093 0.000 1.189 94 A CA 1.999 53.328 52.037 -1.181 0.000 0.615 94 A CB -0.717 17.236 19.000 -1.746 0.000 0.830 94 A HN 0.550 nan 8.150 nan 0.000 0.443 95 T N -3.398 110.644 114.554 -0.852 0.000 3.040 95 T HA 0.142 4.431 4.350 -0.102 0.000 0.252 95 T C 1.686 176.182 174.700 -0.339 0.000 1.064 95 T CA 1.205 62.916 62.100 -0.649 0.000 1.110 95 T CB 0.100 68.704 68.868 -0.439 0.000 0.921 95 T HN 0.446 nan 8.240 nan 0.000 0.480 96 K N -0.397 119.760 120.400 -0.405 0.000 2.286 96 K HA 0.098 4.356 4.320 -0.102 0.000 0.203 96 K C 2.051 178.462 176.600 -0.315 0.000 1.078 96 K CA 0.128 56.193 56.287 -0.370 0.000 0.957 96 K CB 0.178 32.380 32.500 -0.495 0.000 1.018 96 K HN 0.282 nan 8.250 nan 0.000 0.484 97 H N 1.528 120.460 119.070 -0.230 0.000 2.525 97 H HA 0.153 4.646 4.556 -0.106 0.000 0.275 97 H C -0.121 175.100 175.328 -0.177 0.000 0.984 97 H CA 0.607 56.507 56.048 -0.247 0.000 1.264 97 H CB 0.422 29.940 29.762 -0.407 0.000 1.432 97 H HN 0.094 nan 8.280 nan 0.000 0.549 98 K N 0.460 120.808 120.400 -0.087 0.000 3.239 98 K HA -0.127 4.132 4.320 -0.102 0.000 0.270 98 K C -0.668 175.918 176.600 -0.023 0.000 1.049 98 K CA 0.238 56.493 56.287 -0.053 0.000 0.769 98 K CB -2.136 30.357 32.500 -0.011 0.000 1.305 98 K HN 0.244 nan 8.250 nan 0.000 0.469 99 I N 1.482 122.068 120.570 0.026 0.000 2.307 99 I HA 0.226 4.335 4.170 -0.102 0.000 0.289 99 I C -1.791 174.354 176.117 0.047 0.000 1.021 99 I CA -2.756 58.575 61.300 0.052 0.000 1.224 99 I CB 0.686 38.831 38.000 0.241 0.000 1.376 99 I HN -0.114 nan 8.210 nan 0.000 0.470 100 P HA 0.141 nan 4.420 nan 0.000 0.269 100 P C 1.408 178.611 177.300 -0.162 0.000 1.209 100 P CA -0.319 62.661 63.100 -0.199 0.000 0.776 100 P CB 0.999 32.394 31.700 -0.508 0.000 0.876 101 I N 1.679 122.137 120.570 -0.186 0.000 2.236 101 I HA -0.266 3.843 4.170 -0.102 0.000 0.249 101 I C 2.011 177.989 176.117 -0.231 0.000 1.102 101 I CA 1.934 63.053 61.300 -0.301 0.000 1.365 101 I CB -1.139 36.658 38.000 -0.339 0.000 1.051 101 I HN 0.470 nan 8.210 nan 0.000 0.420 102 K N 0.748 121.007 120.400 -0.234 0.000 2.152 102 K HA -0.172 4.086 4.320 -0.102 0.000 0.206 102 K C 2.111 178.374 176.600 -0.561 0.000 1.048 102 K CA 1.478 57.546 56.287 -0.365 0.000 0.933 102 K CB -0.505 31.819 32.500 -0.293 0.000 0.721 102 K HN 0.423 nan 8.250 nan 0.000 0.447 103 Y N -0.201 119.828 120.300 -0.451 0.000 2.439 103 Y HA -0.071 4.419 4.550 -0.099 0.000 0.292 103 Y C 1.642 177.483 175.900 -0.098 0.000 1.130 103 Y CA 0.060 57.990 58.100 -0.283 0.000 1.254 103 Y CB 0.122 38.623 38.460 0.067 0.000 1.000 103 Y HN -0.029 nan 8.280 nan 0.000 0.554 104 L N -0.036 121.216 121.223 0.048 0.000 2.156 104 L HA -0.172 4.107 4.340 -0.102 0.000 0.208 104 L C 2.407 179.307 176.870 0.051 0.000 1.095 104 L CA 1.095 55.989 54.840 0.090 0.000 0.770 104 L CB -0.409 41.662 42.059 0.020 0.000 0.914 104 L HN 0.278 nan 8.230 nan 0.000 0.439 105 E N 0.884 121.031 120.200 -0.089 0.000 2.077 105 E HA -0.223 4.066 4.350 -0.102 0.000 0.193 105 E C 2.235 178.870 176.600 0.059 0.000 0.989 105 E CA 1.408 57.775 56.400 -0.055 0.000 0.800 105 E CB -0.131 29.481 29.700 -0.146 0.000 0.746 105 E HN 0.480 nan 8.360 nan 0.000 0.452 106 F N 0.574 120.494 119.950 -0.050 0.000 2.134 106 F HA -0.160 4.325 4.527 -0.070 0.000 0.299 106 F C 2.581 178.371 175.800 -0.018 0.000 1.097 106 F CA 0.371 58.262 58.000 -0.183 0.000 1.264 106 F CB -0.129 38.551 39.000 -0.534 0.000 1.001 106 F HN 0.114 nan 8.300 nan 0.000 0.479 107 I N -0.434 120.273 120.570 0.228 0.000 2.394 107 I HA -0.261 3.848 4.170 -0.102 0.000 0.251 107 I C 2.246 178.449 176.117 0.144 0.000 1.136 107 I CA 0.989 62.394 61.300 0.174 0.000 1.425 107 I CB -0.127 37.982 38.000 0.181 0.000 1.079 107 I HN 0.030 nan 8.210 nan 0.000 0.425 108 S N 0.752 116.539 115.700 0.145 0.000 2.382 108 S HA -0.174 4.234 4.470 -0.102 0.000 0.228 108 S C 1.781 176.473 174.600 0.153 0.000 1.027 108 S CA 1.195 59.473 58.200 0.131 0.000 0.991 108 S CB -0.247 63.030 63.200 0.128 0.000 0.823 108 S HN 0.481 nan 8.310 nan 0.000 0.469 109 E N 1.577 121.880 120.200 0.172 0.000 2.110 109 E HA -0.034 4.254 4.350 -0.102 0.000 0.193 109 E C 2.345 179.056 176.600 0.185 0.000 0.988 109 E CA 1.072 57.583 56.400 0.185 0.000 0.804 109 E CB -0.533 29.291 29.700 0.206 0.000 0.745 109 E HN 0.504 nan 8.360 nan 0.000 0.458 110 A N 1.153 124.068 122.820 0.158 0.000 1.898 110 A HA -0.132 4.127 4.320 -0.102 0.000 0.216 110 A C 2.348 180.015 177.584 0.138 0.000 1.181 110 A CA 1.044 53.153 52.037 0.120 0.000 0.620 110 A CB -0.638 18.403 19.000 0.067 0.000 0.819 110 A HN 0.166 nan 8.150 nan 0.000 0.442 111 I N -0.324 120.325 120.570 0.132 0.000 2.163 111 I HA -0.277 3.832 4.170 -0.102 0.000 0.243 111 I C 2.308 178.513 176.117 0.147 0.000 1.085 111 I CA 1.415 62.796 61.300 0.134 0.000 1.347 111 I CB -0.317 37.767 38.000 0.140 0.000 1.044 111 I HN 0.305 nan 8.210 nan 0.000 0.408 112 I N -0.283 120.410 120.570 0.205 0.000 2.226 112 I HA -0.350 3.759 4.170 -0.102 0.000 0.245 112 I C 2.722 179.015 176.117 0.293 0.000 1.100 112 I CA 1.397 62.879 61.300 0.303 0.000 1.374 112 I CB -0.670 37.529 38.000 0.333 0.000 1.057 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.769 119.932 119.070 0.155 0.000 2.321 113 H HA -0.130 4.364 4.556 -0.103 0.000 0.300 113 H C 2.299 177.690 175.328 0.106 0.000 1.087 113 H CA 1.987 58.116 56.048 0.135 0.000 1.319 113 H CB 0.136 29.946 29.762 0.079 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.274 121.292 119.914 0.174 0.000 2.427 114 V HA -0.219 3.840 4.120 -0.102 0.000 0.248 114 V C 2.982 179.030 176.094 -0.076 0.000 1.051 114 V CA 1.167 63.493 62.300 0.044 0.000 1.048 114 V CB -0.505 31.341 31.823 0.038 0.000 0.666 114 V HN 0.315 nan 8.190 nan 0.000 0.456 115 L N -0.557 120.596 121.223 -0.116 0.000 2.093 115 L HA -0.205 4.074 4.340 -0.102 0.000 0.208 115 L C 2.536 179.195 176.870 -0.352 0.000 1.085 115 L CA 1.896 56.536 54.840 -0.333 0.000 0.755 115 L CB -0.626 40.907 42.059 -0.877 0.000 0.904 115 L HN 0.476 nan 8.230 nan 0.000 0.435 116 H N -0.631 118.323 119.070 -0.193 0.000 2.357 116 H HA -0.113 4.382 4.556 -0.102 0.000 0.301 116 H C 2.384 177.673 175.328 -0.065 0.000 1.082 116 H CA 1.787 57.909 56.048 0.124 0.000 1.342 116 H CB 0.194 30.079 29.762 0.205 0.000 1.389 116 H HN 0.128 nan 8.280 nan 0.000 0.511 117 S N 0.082 115.677 115.700 -0.175 0.000 2.368 117 S HA -0.107 4.302 4.470 -0.102 0.000 0.225 117 S C 2.008 176.430 174.600 -0.297 0.000 1.030 117 S CA 1.454 59.517 58.200 -0.228 0.000 0.999 117 S CB -0.083 63.017 63.200 -0.167 0.000 0.844 117 S HN 0.464 nan 8.310 nan 0.000 0.459 118 R N -0.152 120.103 120.500 -0.408 0.000 2.210 118 R HA 0.128 4.406 4.340 -0.102 0.000 0.203 118 R C 0.075 175.896 176.300 -0.797 0.000 1.010 118 R CA 0.662 56.368 56.100 -0.656 0.000 1.008 118 R CB 0.193 29.953 30.300 -0.900 0.000 0.923 118 R HN 0.404 nan 8.270 nan 0.000 0.469 119 H N -0.521 118.479 119.070 -0.116 0.000 2.716 119 H HA 0.167 4.661 4.556 -0.103 0.000 0.230 119 H C -2.016 173.303 175.328 -0.014 0.000 1.401 119 H CA -1.794 54.219 56.048 -0.058 0.000 1.168 119 H CB 0.948 30.674 29.762 -0.060 0.000 1.935 119 H HN 0.061 nan 8.280 nan 0.000 0.538 120 P HA -0.113 nan 4.420 nan 0.000 0.216 120 P C 1.733 179.064 177.300 0.053 0.000 1.150 120 P CA 1.312 64.371 63.100 -0.068 0.000 0.837 120 P CB 0.018 31.617 31.700 -0.168 0.000 0.786 121 G N -0.360 108.480 108.800 0.066 0.000 2.534 121 G HA2 -0.131 3.768 3.960 -0.102 0.000 0.217 121 G HA3 -0.131 3.768 3.960 -0.102 0.000 0.217 121 G C 1.018 175.997 174.900 0.133 0.000 1.128 121 G CA 0.453 45.602 45.100 0.081 0.000 0.784 121 G HN 0.239 nan 8.290 nan 0.000 0.542 122 D N -1.006 119.512 120.400 0.197 0.000 2.440 122 D HA 0.152 4.731 4.640 -0.102 0.000 0.216 122 D C -0.554 175.969 176.300 0.371 0.000 1.150 122 D CA -0.293 53.870 54.000 0.272 0.000 0.832 122 D CB 0.608 41.566 40.800 0.263 0.000 0.992 122 D HN 0.235 nan 8.370 nan 0.000 0.502 123 F N 1.216 121.229 119.950 0.104 0.000 2.556 123 F HA 0.325 4.788 4.527 -0.106 0.000 0.384 123 F C 0.823 176.695 175.800 0.119 0.000 1.493 123 F CA -0.741 57.331 58.000 0.119 0.000 1.119 123 F CB 0.499 39.583 39.000 0.140 0.000 1.280 123 F HN -0.217 nan 8.300 nan 0.000 0.525 124 G N 0.467 109.295 108.800 0.048 0.000 2.647 124 G HA2 0.304 4.203 3.960 -0.102 0.000 0.271 124 G HA3 0.304 4.203 3.960 -0.102 0.000 0.271 124 G C 1.134 175.954 174.900 -0.133 0.000 1.300 124 G CA 0.073 45.166 45.100 -0.011 0.000 0.997 124 G HN 0.491 nan 8.290 nan 0.000 0.533 125 A N -0.199 122.566 122.820 -0.091 0.000 1.933 125 A HA -0.098 4.161 4.320 -0.102 0.000 0.218 125 A C 2.088 179.581 177.584 -0.151 0.000 1.175 125 A CA 2.315 54.276 52.037 -0.128 0.000 0.628 125 A CB -0.574 18.383 19.000 -0.072 0.000 0.814 125 A HN 0.727 nan 8.150 nan 0.000 0.444 126 D N 0.699 121.033 120.400 -0.110 0.000 2.104 126 D HA -0.092 4.486 4.640 -0.102 0.000 0.194 126 D C 1.805 178.026 176.300 -0.132 0.000 0.994 126 D CA 1.756 55.697 54.000 -0.098 0.000 0.830 126 D CB -0.887 39.877 40.800 -0.060 0.000 0.959 126 D HN 0.393 nan 8.370 nan 0.000 0.452 127 A N 0.191 122.913 122.820 -0.164 0.000 1.968 127 A HA -0.141 4.118 4.320 -0.102 0.000 0.217 127 A C 2.287 179.605 177.584 -0.442 0.000 1.169 127 A CA 1.305 53.241 52.037 -0.168 0.000 0.638 127 A CB -0.642 18.347 19.000 -0.019 0.000 0.812 127 A HN 0.258 nan 8.150 nan 0.000 0.446 128 Q N -0.597 118.742 119.800 -0.769 0.000 2.084 128 Q HA -0.108 4.170 4.340 -0.102 0.000 0.202 128 Q C 2.169 178.000 176.000 -0.281 0.000 0.978 128 Q CA 1.345 56.678 55.803 -0.783 0.000 0.844 128 Q CB -0.405 27.994 28.738 -0.564 0.000 0.898 128 Q HN 0.678 nan 8.270 nan 0.000 0.426 129 G N 0.384 109.062 108.800 -0.204 0.000 2.402 129 G HA2 -0.201 3.698 3.960 -0.102 0.000 0.216 129 G HA3 -0.201 3.698 3.960 -0.102 0.000 0.216 129 G C 1.458 176.295 174.900 -0.105 0.000 1.162 129 G CA 0.757 45.785 45.100 -0.119 0.000 0.777 129 G HN 0.415 nan 8.290 nan 0.000 0.539 130 A N 0.332 123.083 122.820 -0.115 0.000 1.898 130 A HA 0.026 4.285 4.320 -0.102 0.000 0.216 130 A C 2.303 179.832 177.584 -0.092 0.000 1.181 130 A CA 2.177 54.139 52.037 -0.126 0.000 0.620 130 A CB -0.352 18.584 19.000 -0.106 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.757 120.369 119.600 0.021 0.000 2.175 131 M HA -0.117 4.302 4.480 -0.102 0.000 0.264 131 M C 1.743 178.090 176.300 0.079 0.000 1.063 131 M CA 1.914 57.291 55.300 0.128 0.000 1.119 131 M CB -0.855 31.990 32.600 0.409 0.000 1.377 131 M HN 0.611 nan 8.290 nan 0.000 0.415 132 N N -0.162 118.568 118.700 0.050 0.000 2.166 132 N HA -0.198 4.481 4.740 -0.102 0.000 0.186 132 N C 1.564 177.074 175.510 -0.000 0.000 1.019 132 N CA 1.305 54.379 53.050 0.039 0.000 0.856 132 N CB 0.001 38.497 38.487 0.015 0.000 0.993 132 N HN 0.462 nan 8.380 nan 0.000 0.426 133 K N 0.434 120.799 120.400 -0.057 0.000 2.057 133 K HA -0.058 4.201 4.320 -0.102 0.000 0.207 133 K C 2.160 178.698 176.600 -0.102 0.000 1.049 133 K CA 1.161 57.391 56.287 -0.096 0.000 0.931 133 K CB -0.129 32.272 32.500 -0.165 0.000 0.714 133 K HN 0.208 nan 8.250 nan 0.000 0.440 134 A N 1.453 124.190 122.820 -0.140 0.000 1.902 134 A HA -0.123 4.136 4.320 -0.102 0.000 0.217 134 A C 2.100 179.733 177.584 0.081 0.000 1.181 134 A CA 1.240 53.229 52.037 -0.080 0.000 0.623 134 A CB -0.582 18.372 19.000 -0.078 0.000 0.818 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 L N -0.836 120.428 121.223 0.067 0.000 2.156 135 L HA -0.139 4.140 4.340 -0.102 0.000 0.208 135 L C 2.544 179.514 176.870 0.166 0.000 1.095 135 L CA 1.114 56.026 54.840 0.120 0.000 0.770 135 L CB -0.581 41.529 42.059 0.085 0.000 0.914 135 L HN 0.457 nan 8.230 nan 0.000 0.439 136 E N 0.266 120.520 120.200 0.090 0.000 2.051 136 E HA -0.261 4.028 4.350 -0.102 0.000 0.192 136 E C 2.147 178.790 176.600 0.072 0.000 0.991 136 E CA 1.249 57.685 56.400 0.060 0.000 0.799 136 E CB -0.165 29.547 29.700 0.021 0.000 0.748 136 E HN 0.261 nan 8.360 nan 0.000 0.449 137 L N 0.782 122.066 121.223 0.100 0.000 2.046 137 L HA -0.165 4.114 4.340 -0.102 0.000 0.208 137 L C 2.147 179.128 176.870 0.186 0.000 1.077 137 L CA 1.511 56.437 54.840 0.143 0.000 0.747 137 L CB -0.644 41.535 42.059 0.199 0.000 0.896 137 L HN 0.093 nan 8.230 nan 0.000 0.432 138 F N 0.427 120.406 119.950 0.050 0.000 2.065 138 F HA -0.277 4.207 4.527 -0.072 0.000 0.298 138 F C 2.542 178.284 175.800 -0.097 0.000 1.112 138 F CA 1.933 59.889 58.000 -0.073 0.000 1.212 138 F CB -0.247 38.706 39.000 -0.079 0.000 0.975 138 F HN 0.002 nan 8.300 nan 0.000 0.476 139 R N 0.393 120.814 120.500 -0.132 0.000 2.096 139 R HA -0.180 4.099 4.340 -0.102 0.000 0.235 139 R C 2.378 178.532 176.300 -0.243 0.000 1.127 139 R CA 1.622 57.553 56.100 -0.281 0.000 0.968 139 R CB -0.524 29.714 30.300 -0.103 0.000 0.861 139 R HN 0.363 nan 8.270 nan 0.000 0.440 140 K N 0.959 121.287 120.400 -0.120 0.000 2.026 140 K HA -0.174 4.084 4.320 -0.102 0.000 0.208 140 K C 1.131 177.672 176.600 -0.098 0.000 1.048 140 K CA 1.983 58.218 56.287 -0.086 0.000 0.929 140 K CB 0.052 32.538 32.500 -0.023 0.000 0.713 140 K HN -0.001 nan 8.250 nan 0.000 0.439 141 D N 0.715 121.060 120.400 -0.091 0.000 2.183 141 D HA -0.078 4.500 4.640 -0.102 0.000 0.203 141 D C 1.936 178.142 176.300 -0.157 0.000 0.969 141 D CA 0.629 54.589 54.000 -0.066 0.000 0.842 141 D CB 0.043 40.877 40.800 0.057 0.000 0.957 141 D HN 0.209 nan 8.370 nan 0.000 0.484 142 I N 1.140 121.514 120.570 -0.327 0.000 2.252 142 I HA -0.170 3.938 4.170 -0.102 0.000 0.245 142 I C 2.337 178.293 176.117 -0.268 0.000 1.102 142 I CA 0.645 61.736 61.300 -0.348 0.000 1.385 142 I CB -0.896 36.713 38.000 -0.651 0.000 1.064 142 I HN -0.105 nan 8.210 nan 0.000 0.414 143 A N 0.861 123.495 122.820 -0.310 0.000 1.972 143 A HA -0.102 4.157 4.320 -0.102 0.000 0.219 143 A C 2.555 180.107 177.584 -0.052 0.000 1.169 143 A CA 1.732 53.626 52.037 -0.238 0.000 0.635 143 A CB -0.585 18.294 19.000 -0.203 0.000 0.810 143 A HN 0.418 nan 8.150 nan 0.000 0.446 144 A N -0.107 122.687 122.820 -0.044 0.000 1.930 144 A HA -0.136 4.122 4.320 -0.102 0.000 0.217 144 A C 2.102 179.712 177.584 0.043 0.000 1.175 144 A CA 1.705 53.745 52.037 0.004 0.000 0.627 144 A CB -0.353 18.645 19.000 -0.004 0.000 0.815 144 A HN 0.550 nan 8.150 nan 0.000 0.443 145 K N -1.583 118.849 120.400 0.054 0.000 2.103 145 K HA -0.086 4.172 4.320 -0.102 0.000 0.204 145 K C 1.837 178.535 176.600 0.163 0.000 1.052 145 K CA 1.443 57.782 56.287 0.086 0.000 0.945 145 K CB -0.343 32.196 32.500 0.064 0.000 0.722 145 K HN 0.661 nan 8.250 nan 0.000 0.443 146 Y N 1.542 121.826 120.300 -0.027 0.000 2.165 146 Y HA -0.277 4.247 4.550 -0.043 0.000 0.286 146 Y C 2.642 178.591 175.900 0.082 0.000 1.155 146 Y CA 1.182 59.297 58.100 0.024 0.000 1.164 146 Y CB 0.068 38.531 38.460 0.005 0.000 0.978 146 Y HN 0.036 nan 8.280 nan 0.000 0.513 147 K N 0.763 121.284 120.400 0.202 0.000 2.026 147 K HA -0.272 3.987 4.320 -0.102 0.000 0.208 147 K C 2.064 178.717 176.600 0.087 0.000 1.048 147 K CA 1.754 58.110 56.287 0.115 0.000 0.929 147 K CB -0.228 32.311 32.500 0.065 0.000 0.713 147 K HN 0.333 nan 8.250 nan 0.000 0.439 148 E N 0.650 120.897 120.200 0.078 0.000 2.065 148 E HA -0.233 4.055 4.350 -0.102 0.000 0.201 148 E C 1.681 178.322 176.600 0.067 0.000 1.016 148 E CA 1.690 58.124 56.400 0.057 0.000 0.818 148 E CB -0.135 29.594 29.700 0.047 0.000 0.749 148 E HN 0.379 nan 8.360 nan 0.000 0.453 149 L N -0.495 120.794 121.223 0.110 0.000 2.599 149 L HA 0.155 4.434 4.340 -0.102 0.000 0.230 149 L C 1.279 178.266 176.870 0.194 0.000 1.141 149 L CA 0.385 55.328 54.840 0.171 0.000 0.877 149 L CB 0.131 42.302 42.059 0.187 0.000 1.009 149 L HN 0.503 nan 8.230 nan 0.000 0.447 150 G N -0.730 108.122 108.800 0.087 0.000 2.142 150 G HA2 -0.323 3.576 3.960 -0.102 0.000 0.225 150 G HA3 -0.323 3.576 3.960 -0.102 0.000 0.225 150 G C 0.089 174.830 174.900 -0.265 0.000 1.015 150 G CA -0.050 44.988 45.100 -0.102 0.000 0.716 150 G HN 0.446 nan 8.290 nan 0.000 0.508 151 Y N -1.130 119.147 120.300 -0.040 0.000 2.626 151 Y HA 0.301 4.780 4.550 -0.118 0.000 0.248 151 Y C 2.142 178.101 175.900 0.099 0.000 1.147 151 Y CA 0.498 58.571 58.100 -0.044 0.000 1.219 151 Y CB 0.521 38.830 38.460 -0.252 0.000 1.279 151 Y HN 0.377 nan 8.280 nan 0.000 0.541 152 Q N 0.963 120.896 119.800 0.221 0.000 2.119 152 Q HA 0.202 4.481 4.340 -0.102 0.000 0.201 152 Q C 0.964 177.019 176.000 0.092 0.000 0.972 152 Q CA 1.287 57.199 55.803 0.182 0.000 0.847 152 Q CB 0.117 28.920 28.738 0.107 0.000 0.903 152 Q HN 0.561 nan 8.270 nan 0.000 0.433 153 G N 0.000 108.829 108.800 0.049 0.000 5.446 153 G HA2 0.000 3.899 3.960 -0.102 0.000 0.244 153 G HA3 0.000 3.899 3.960 -0.102 0.000 0.244 153 G CA 0.000 45.109 45.100 0.016 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925