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 2pau_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQSHFFAHLS RLKLINRWPL MRNVRTENVS EHSLQVAMVA HALAAIKNRK DATA SEQUENCE FGGNVNAERI ALLAMYHDAS AVLTGDLPTP XXXXXXXXAQ EYKAIEKIAQ DATA SEQUENCE QKLVDMVPEE LRDIFAPLID EHAYSDEEKS LVKQADALCA YLKCLEELAA DATA SEQUENCE GNNEFLLAKT RLEATLEARR SQEMDYFMEI FVPSF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.633 176.600 0.055 0.000 0.988 2 K CA 0.000 56.310 56.287 0.038 0.000 0.838 2 K CB 0.000 32.523 32.500 0.038 0.000 1.064 3 Q N 0.672 120.519 119.800 0.078 0.000 2.214 3 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 3 Q C -0.720 175.375 176.000 0.159 0.000 0.936 3 Q CA -0.609 55.263 55.803 0.116 0.000 0.894 3 Q CB 1.899 30.715 28.738 0.131 0.000 1.252 3 Q HN 0.405 nan 8.270 nan 0.000 0.448 4 S N 0.216 116.029 115.700 0.187 0.000 2.482 4 S HA 0.241 4.711 4.470 -0.000 0.000 0.303 4 S C -0.026 174.788 174.600 0.356 0.000 1.091 4 S CA -0.572 57.758 58.200 0.217 0.000 1.057 4 S CB 0.561 63.851 63.200 0.150 0.000 1.031 4 S HN 0.682 nan 8.310 nan 0.000 0.485 5 H N 3.807 122.965 119.070 0.146 0.000 2.543 5 H HA 0.062 4.618 4.556 0.000 0.000 0.269 5 H C 0.976 176.444 175.328 0.233 0.000 1.005 5 H CA 0.136 56.275 56.048 0.151 0.000 1.146 5 H CB 0.082 29.952 29.762 0.180 0.000 1.353 5 H HN 0.713 nan 8.280 nan 0.000 0.595 6 F N 1.032 121.069 119.950 0.146 0.000 2.069 6 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 6 F C 1.553 177.283 175.800 -0.118 0.000 1.113 6 F CA 1.539 59.512 58.000 -0.045 0.000 1.214 6 F CB -0.632 38.211 39.000 -0.261 0.000 0.978 6 F HN 0.008 nan 8.300 nan 0.000 0.474 7 F N -0.057 119.854 119.950 -0.065 0.000 2.407 7 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 7 F C 2.443 178.164 175.800 -0.132 0.000 1.097 7 F CA 0.748 58.627 58.000 -0.202 0.000 1.422 7 F CB -0.769 38.186 39.000 -0.075 0.000 1.067 7 F HN 0.084 nan 8.300 nan 0.000 0.539 8 A N -0.602 122.252 122.820 0.057 0.000 1.933 8 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 8 A C 2.023 179.538 177.584 -0.114 0.000 1.175 8 A CA 1.573 53.575 52.037 -0.060 0.000 0.628 8 A CB -0.831 18.073 19.000 -0.160 0.000 0.814 8 A HN 0.366 nan 8.150 nan 0.000 0.444 9 H N -0.403 118.638 119.070 -0.049 0.000 2.333 9 H HA 0.039 4.595 4.556 0.001 0.000 0.302 9 H C 2.128 177.382 175.328 -0.124 0.000 1.075 9 H CA 1.531 57.539 56.048 -0.066 0.000 1.348 9 H CB -0.278 29.458 29.762 -0.044 0.000 1.393 9 H HN 0.397 nan 8.280 nan 0.000 0.509 10 L N -0.038 121.109 121.223 -0.126 0.000 2.042 10 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 10 L C 2.671 179.504 176.870 -0.062 0.000 1.076 10 L CA 0.951 55.682 54.840 -0.182 0.000 0.749 10 L CB -0.453 41.378 42.059 -0.379 0.000 0.893 10 L HN 0.144 nan 8.230 nan 0.000 0.432 11 S N -0.463 115.229 115.700 -0.013 0.000 2.461 11 S HA -0.252 4.217 4.470 -0.000 0.000 0.246 11 S C 2.041 176.634 174.600 -0.011 0.000 1.007 11 S CA 1.393 59.593 58.200 0.000 0.000 0.976 11 S CB -0.267 62.934 63.200 0.001 0.000 0.763 11 S HN 0.316 nan 8.310 nan 0.000 0.508 12 R N 0.042 120.535 120.500 -0.011 0.000 2.240 12 R HA 0.221 4.561 4.340 -0.000 0.000 0.203 12 R C 2.006 178.306 176.300 0.001 0.000 1.011 12 R CA 0.357 56.456 56.100 -0.001 0.000 1.007 12 R CB -0.187 30.125 30.300 0.019 0.000 0.911 12 R HN 0.397 nan 8.270 nan 0.000 0.468 13 L N 1.634 122.852 121.223 -0.009 0.000 2.051 13 L HA -0.297 4.043 4.340 -0.000 0.000 0.214 13 L C 2.300 179.174 176.870 0.006 0.000 1.076 13 L CA 2.059 56.893 54.840 -0.010 0.000 0.758 13 L CB -0.538 41.504 42.059 -0.029 0.000 0.890 13 L HN 0.298 nan 8.230 nan 0.000 0.433 14 K N 0.316 120.720 120.400 0.007 0.000 2.515 14 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 14 K C 1.634 178.246 176.600 0.019 0.000 1.038 14 K CA 1.148 57.445 56.287 0.017 0.000 0.967 14 K CB -0.129 32.378 32.500 0.013 0.000 0.780 14 K HN 0.401 nan 8.250 nan 0.000 0.483 15 L N 0.940 122.171 121.223 0.014 0.000 2.416 15 L HA 0.168 4.508 4.340 -0.000 0.000 0.216 15 L C 0.581 177.462 176.870 0.019 0.000 1.098 15 L CA -0.251 54.599 54.840 0.015 0.000 0.840 15 L CB 0.040 42.105 42.059 0.010 0.000 0.981 15 L HN 0.110 nan 8.230 nan 0.000 0.462 16 I N 1.443 122.023 120.570 0.017 0.000 2.322 16 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 16 I C -0.124 176.006 176.117 0.023 0.000 1.060 16 I CA 0.119 61.427 61.300 0.012 0.000 1.309 16 I CB -0.090 37.911 38.000 0.001 0.000 1.415 16 I HN 0.168 nan 8.210 nan 0.000 0.492 17 N N 6.410 125.127 118.700 0.029 0.000 2.524 17 N HA 0.456 5.195 4.740 -0.000 0.000 0.283 17 N C -0.051 175.483 175.510 0.040 0.000 1.142 17 N CA -0.647 52.435 53.050 0.052 0.000 0.984 17 N CB 1.476 40.000 38.487 0.062 0.000 1.155 17 N HN 0.451 nan 8.380 nan 0.000 0.467 18 R N 0.321 120.869 120.500 0.079 0.000 2.797 18 R HA 0.282 4.621 4.340 -0.000 0.000 0.251 18 R C -0.660 175.742 176.300 0.169 0.000 1.107 18 R CA -0.713 55.392 56.100 0.008 0.000 1.084 18 R CB 0.823 31.103 30.300 -0.034 0.000 1.205 18 R HN 0.675 nan 8.270 nan 0.000 0.515 19 W N 0.136 121.448 121.300 0.020 0.000 6.486 19 W HA -0.126 4.533 4.660 -0.001 0.000 0.411 19 W C -1.662 174.865 176.519 0.014 0.000 1.595 19 W CA -0.297 57.066 57.345 0.031 0.000 1.075 19 W CB -1.280 28.284 29.460 0.173 0.000 2.798 19 W HN 0.551 nan 8.180 nan 0.000 1.534 20 P HA -0.127 nan 4.420 nan 0.000 0.222 20 P C 1.218 178.555 177.300 0.061 0.000 1.153 20 P CA 1.290 64.436 63.100 0.077 0.000 0.798 20 P CB 0.131 31.844 31.700 0.021 0.000 0.796 21 L N -1.094 120.153 121.223 0.040 0.000 2.610 21 L HA 0.116 4.455 4.340 -0.000 0.000 0.232 21 L C 1.322 178.197 176.870 0.008 0.000 1.149 21 L CA 0.387 55.235 54.840 0.012 0.000 0.872 21 L CB -0.765 41.288 42.059 -0.011 0.000 0.992 21 L HN 0.004 nan 8.230 nan 0.000 0.447 22 M N -0.791 118.831 119.600 0.036 0.000 2.518 22 M HA 0.385 4.864 4.480 -0.000 0.000 0.300 22 M C -0.465 175.892 176.300 0.095 0.000 1.175 22 M CA -0.704 54.601 55.300 0.009 0.000 0.890 22 M CB 2.317 34.813 32.600 -0.172 0.000 1.710 22 M HN -0.112 nan 8.290 nan 0.000 0.453 23 R N 2.072 122.628 120.500 0.094 0.000 2.449 23 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 23 R C -0.895 175.529 176.300 0.207 0.000 1.047 23 R CA 0.323 56.494 56.100 0.118 0.000 1.018 23 R CB 0.365 30.715 30.300 0.084 0.000 0.962 23 R HN 0.713 nan 8.270 nan 0.000 0.428 24 N N 3.077 121.877 118.700 0.166 0.000 2.372 24 N HA 0.071 4.811 4.740 -0.000 0.000 0.291 24 N C 0.786 176.318 175.510 0.036 0.000 1.024 24 N CA -0.423 52.713 53.050 0.143 0.000 0.873 24 N CB 2.193 40.768 38.487 0.147 0.000 1.206 24 N HN 0.324 nan 8.380 nan 0.000 0.486 25 V N 2.008 121.897 119.914 -0.042 0.000 2.427 25 V HA -0.086 4.033 4.120 -0.000 0.000 0.248 25 V C 1.048 177.119 176.094 -0.037 0.000 1.051 25 V CA 1.512 63.784 62.300 -0.047 0.000 1.048 25 V CB -0.294 31.477 31.823 -0.086 0.000 0.666 25 V HN 0.590 nan 8.190 nan 0.000 0.456 26 R N -0.217 120.251 120.500 -0.053 0.000 2.515 26 R HA 0.300 4.640 4.340 -0.000 0.000 0.291 26 R C -0.879 175.425 176.300 0.007 0.000 1.046 26 R CA -0.329 55.757 56.100 -0.023 0.000 0.914 26 R CB 1.695 31.972 30.300 -0.038 0.000 1.191 26 R HN 0.227 nan 8.270 nan 0.000 0.435 27 T N 3.208 117.787 114.554 0.042 0.000 2.853 27 T HA 0.025 4.375 4.350 -0.000 0.000 0.298 27 T C -0.037 174.718 174.700 0.093 0.000 0.978 27 T CA 0.212 62.362 62.100 0.083 0.000 1.152 27 T CB 0.736 69.648 68.868 0.074 0.000 0.914 27 T HN 0.460 nan 8.240 nan 0.000 0.539 28 E N 2.842 123.130 120.200 0.148 0.000 2.191 28 E HA 0.292 4.641 4.350 -0.000 0.000 0.278 28 E C -0.119 176.576 176.600 0.158 0.000 0.972 28 E CA -0.881 55.618 56.400 0.166 0.000 0.804 28 E CB 0.698 30.549 29.700 0.252 0.000 1.110 28 E HN 0.744 nan 8.360 nan 0.000 0.394 29 N N 1.425 120.201 118.700 0.125 0.000 2.518 29 N HA 0.138 4.878 4.740 -0.000 0.000 0.284 29 N C 0.257 175.840 175.510 0.122 0.000 1.230 29 N CA -0.688 52.421 53.050 0.099 0.000 0.941 29 N CB 1.048 39.575 38.487 0.067 0.000 1.219 29 N HN 0.176 nan 8.380 nan 0.000 0.560 30 V N -0.474 119.494 119.914 0.089 0.000 2.667 30 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 30 V C 2.317 178.479 176.094 0.113 0.000 1.065 30 V CA 1.748 64.117 62.300 0.115 0.000 1.083 30 V CB -0.862 30.987 31.823 0.043 0.000 0.692 30 V HN 0.843 nan 8.190 nan 0.000 0.468 31 S N 0.299 116.037 115.700 0.063 0.000 2.351 31 S HA -0.269 4.201 4.470 -0.000 0.000 0.220 31 S C 1.968 176.601 174.600 0.056 0.000 1.035 31 S CA 2.229 60.451 58.200 0.036 0.000 1.031 31 S CB -0.216 62.997 63.200 0.021 0.000 0.928 31 S HN 0.746 nan 8.310 nan 0.000 0.433 32 E N -0.390 119.859 120.200 0.082 0.000 2.070 32 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 32 E C 2.043 178.723 176.600 0.133 0.000 1.004 32 E CA 1.653 58.111 56.400 0.096 0.000 0.805 32 E CB -0.448 29.316 29.700 0.106 0.000 0.744 32 E HN 0.769 nan 8.360 nan 0.000 0.451 33 H N 0.789 119.917 119.070 0.097 0.000 2.289 33 H HA -0.104 4.452 4.556 -0.001 0.000 0.296 33 H C 2.019 177.432 175.328 0.142 0.000 1.091 33 H CA 2.259 58.386 56.048 0.132 0.000 1.274 33 H CB -0.197 29.651 29.762 0.143 0.000 1.364 33 H HN -0.023 nan 8.280 nan 0.000 0.490 34 S N -0.078 115.588 115.700 -0.058 0.000 2.383 34 S HA -0.093 4.376 4.470 -0.000 0.000 0.227 34 S C 2.127 176.697 174.600 -0.050 0.000 1.026 34 S CA 0.969 59.130 58.200 -0.065 0.000 0.981 34 S CB -0.405 62.784 63.200 -0.019 0.000 0.818 34 S HN 0.372 nan 8.310 nan 0.000 0.472 35 L N 1.755 122.963 121.223 -0.025 0.000 2.131 35 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 35 L C 2.353 179.213 176.870 -0.017 0.000 1.092 35 L CA 1.690 56.521 54.840 -0.016 0.000 0.759 35 L CB -0.496 41.564 42.059 0.002 0.000 0.903 35 L HN 0.292 nan 8.230 nan 0.000 0.435 36 Q N -1.344 118.446 119.800 -0.018 0.000 2.096 36 Q HA -0.118 4.221 4.340 -0.000 0.000 0.197 36 Q C 2.107 178.078 176.000 -0.049 0.000 0.964 36 Q CA 1.574 57.380 55.803 0.005 0.000 0.838 36 Q CB 0.096 28.869 28.738 0.058 0.000 0.906 36 Q HN 0.449 nan 8.270 nan 0.000 0.444 37 V N 1.214 121.045 119.914 -0.137 0.000 2.332 37 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 37 V C 2.392 178.411 176.094 -0.126 0.000 1.055 37 V CA 1.833 64.018 62.300 -0.191 0.000 1.038 37 V CB -1.100 30.506 31.823 -0.361 0.000 0.651 37 V HN 0.472 nan 8.190 nan 0.000 0.450 38 A N -0.696 122.080 122.820 -0.073 0.000 1.902 38 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 38 A C 2.259 179.845 177.584 0.003 0.000 1.181 38 A CA 2.317 54.337 52.037 -0.028 0.000 0.623 38 A CB -0.460 18.532 19.000 -0.014 0.000 0.818 38 A HN 0.494 nan 8.150 nan 0.000 0.443 39 M N -0.918 118.683 119.600 0.000 0.000 2.156 39 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 39 M C 2.114 178.447 176.300 0.055 0.000 1.067 39 M CA 1.281 56.604 55.300 0.039 0.000 1.131 39 M CB -0.280 32.339 32.600 0.031 0.000 1.368 39 M HN 0.272 nan 8.290 nan 0.000 0.416 40 V N 0.160 120.060 119.914 -0.023 0.000 2.307 40 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 40 V C 2.578 178.585 176.094 -0.146 0.000 1.045 40 V CA 1.958 64.174 62.300 -0.139 0.000 1.024 40 V CB -1.245 30.405 31.823 -0.289 0.000 0.651 40 V HN 0.500 nan 8.190 nan 0.000 0.449 41 A N -0.694 122.061 122.820 -0.110 0.000 1.902 41 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 41 A C 2.252 179.820 177.584 -0.028 0.000 1.181 41 A CA 1.989 53.970 52.037 -0.093 0.000 0.623 41 A CB -0.940 17.998 19.000 -0.102 0.000 0.818 41 A HN 0.725 nan 8.150 nan 0.000 0.443 42 H N 0.140 119.173 119.070 -0.062 0.000 2.290 42 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 42 H C 2.295 177.619 175.328 -0.006 0.000 1.087 42 H CA 1.939 57.968 56.048 -0.031 0.000 1.291 42 H CB -0.255 29.495 29.762 -0.020 0.000 1.369 42 H HN 0.399 nan 8.280 nan 0.000 0.492 43 A N 1.389 124.180 122.820 -0.049 0.000 1.917 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 43 A C 2.882 180.451 177.584 -0.025 0.000 1.182 43 A CA 1.618 53.635 52.037 -0.034 0.000 0.633 43 A CB -0.951 18.140 19.000 0.151 0.000 0.819 43 A HN 0.460 nan 8.150 nan 0.000 0.448 44 L N -1.046 120.158 121.223 -0.032 0.000 2.056 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 44 L C 3.130 179.978 176.870 -0.038 0.000 1.078 44 L CA 1.018 55.852 54.840 -0.010 0.000 0.749 44 L CB -0.551 41.467 42.059 -0.069 0.000 0.901 44 L HN 0.449 nan 8.230 nan 0.000 0.433 45 A N 0.039 122.803 122.820 -0.093 0.000 1.877 45 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 45 A C 2.518 180.031 177.584 -0.119 0.000 1.186 45 A CA 1.853 53.835 52.037 -0.092 0.000 0.620 45 A CB -0.755 18.186 19.000 -0.098 0.000 0.822 45 A HN 0.410 nan 8.150 nan 0.000 0.443 46 A N -0.182 122.507 122.820 -0.218 0.000 1.902 46 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 46 A C 2.125 179.620 177.584 -0.147 0.000 1.181 46 A CA 1.504 53.417 52.037 -0.207 0.000 0.623 46 A CB -0.616 18.188 19.000 -0.326 0.000 0.818 46 A HN 0.496 nan 8.150 nan 0.000 0.443 47 I N -0.384 120.108 120.570 -0.130 0.000 2.163 47 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 47 I C 2.538 178.600 176.117 -0.092 0.000 1.085 47 I CA 2.017 63.213 61.300 -0.174 0.000 1.347 47 I CB -0.247 37.674 38.000 -0.132 0.000 1.044 47 I HN 0.416 nan 8.210 nan 0.000 0.408 48 K N 1.061 121.493 120.400 0.053 0.000 2.009 48 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 48 K C 2.009 178.633 176.600 0.039 0.000 1.049 48 K CA 2.070 58.448 56.287 0.151 0.000 0.929 48 K CB -0.103 32.456 32.500 0.098 0.000 0.714 48 K HN 0.200 nan 8.250 nan 0.000 0.440 49 N N 0.707 119.392 118.700 -0.024 0.000 2.018 49 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 49 N C 1.867 177.322 175.510 -0.091 0.000 1.043 49 N CA 1.590 54.612 53.050 -0.047 0.000 0.856 49 N CB -0.473 37.982 38.487 -0.054 0.000 1.042 49 N HN 0.186 nan 8.380 nan 0.000 0.423 50 R N 1.289 121.704 120.500 -0.142 0.000 2.070 50 R HA 0.035 4.375 4.340 -0.000 0.000 0.233 50 R C 1.423 177.556 176.300 -0.278 0.000 1.137 50 R CA 1.715 57.704 56.100 -0.185 0.000 0.945 50 R CB -0.059 30.119 30.300 -0.202 0.000 0.845 50 R HN 0.259 nan 8.270 nan 0.000 0.430 51 K N -1.816 118.289 120.400 -0.492 0.000 2.367 51 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 51 K C 0.022 176.153 176.600 -0.782 0.000 1.060 51 K CA 0.226 56.034 56.287 -0.799 0.000 1.022 51 K CB 0.660 32.376 32.500 -1.305 0.000 0.894 51 K HN 0.108 nan 8.250 nan 0.000 0.540 52 F N 0.276 120.200 119.950 -0.043 0.000 2.814 52 F HA 0.315 4.842 4.527 -0.001 0.000 0.326 52 F C 0.905 176.693 175.800 -0.021 0.000 1.159 52 F CA -0.640 57.345 58.000 -0.025 0.000 1.234 52 F CB 1.064 40.052 39.000 -0.021 0.000 1.016 52 F HN 0.118 nan 8.300 nan 0.000 0.510 53 G N 0.318 109.161 108.800 0.073 0.000 2.148 53 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 53 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 53 G C 0.757 175.683 174.900 0.043 0.000 0.981 53 G CA -0.155 44.975 45.100 0.051 0.000 0.670 53 G HN 0.803 nan 8.290 nan 0.000 0.528 54 G N -0.707 108.120 108.800 0.044 0.000 2.594 54 G HA2 0.413 4.373 3.960 -0.000 0.000 0.243 54 G HA3 0.413 4.373 3.960 -0.000 0.000 0.243 54 G C 0.335 175.240 174.900 0.007 0.000 1.229 54 G CA 0.342 45.459 45.100 0.028 0.000 0.843 54 G HN 0.497 nan 8.290 nan 0.000 0.578 55 N N -0.380 118.322 118.700 0.004 0.000 2.536 55 N HA 0.118 4.857 4.740 -0.000 0.000 0.286 55 N C -0.115 175.393 175.510 -0.004 0.000 1.577 55 N CA -0.371 52.678 53.050 -0.002 0.000 0.883 55 N CB 0.771 39.259 38.487 0.001 0.000 1.390 55 N HN 0.455 nan 8.380 nan 0.000 0.491 56 V N -1.095 118.814 119.914 -0.008 0.000 2.716 56 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 56 V C 0.506 176.591 176.094 -0.014 0.000 1.053 56 V CA -1.061 61.232 62.300 -0.013 0.000 0.984 56 V CB 1.550 33.362 31.823 -0.018 0.000 1.021 56 V HN 0.167 nan 8.190 nan 0.000 0.467 57 N N 2.394 121.086 118.700 -0.014 0.000 2.415 57 N HA 0.366 5.106 4.740 -0.000 0.000 0.246 57 N C 0.777 176.287 175.510 -0.000 0.000 1.078 57 N CA 0.443 53.490 53.050 -0.006 0.000 0.942 57 N CB 1.430 39.911 38.487 -0.009 0.000 1.140 57 N HN 0.957 nan 8.380 nan 0.000 0.501 58 A N 4.065 126.895 122.820 0.016 0.000 1.929 58 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 58 A C 1.849 179.530 177.584 0.161 0.000 1.176 58 A CA 1.037 53.101 52.037 0.045 0.000 0.628 58 A CB -0.287 18.707 19.000 -0.009 0.000 0.816 58 A HN 0.776 nan 8.150 nan 0.000 0.444 59 E N -0.637 119.644 120.200 0.135 0.000 2.058 59 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 59 E C 2.275 178.898 176.600 0.038 0.000 0.997 59 E CA 1.531 57.981 56.400 0.083 0.000 0.801 59 E CB -0.141 29.586 29.700 0.045 0.000 0.746 59 E HN 0.482 nan 8.360 nan 0.000 0.450 60 R N 1.182 121.690 120.500 0.013 0.000 2.083 60 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 60 R C 2.026 178.303 176.300 -0.038 0.000 1.137 60 R CA 1.385 57.474 56.100 -0.017 0.000 0.951 60 R CB -0.593 29.687 30.300 -0.033 0.000 0.851 60 R HN 0.187 nan 8.270 nan 0.000 0.434 61 I N 0.404 120.952 120.570 -0.037 0.000 2.335 61 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 61 I C 2.277 178.372 176.117 -0.036 0.000 1.129 61 I CA 1.336 62.593 61.300 -0.072 0.000 1.402 61 I CB -0.407 37.557 38.000 -0.061 0.000 1.069 61 I HN 0.348 nan 8.210 nan 0.000 0.424 62 A N 0.554 123.390 122.820 0.027 0.000 1.877 62 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 62 A C 2.234 179.839 177.584 0.035 0.000 1.186 62 A CA 1.558 53.613 52.037 0.031 0.000 0.620 62 A CB -0.749 18.256 19.000 0.009 0.000 0.822 62 A HN 0.378 nan 8.150 nan 0.000 0.443 63 L N -0.162 121.091 121.223 0.050 0.000 2.093 63 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 63 L C 2.242 179.226 176.870 0.189 0.000 1.085 63 L CA 1.480 56.399 54.840 0.133 0.000 0.755 63 L CB -0.495 41.624 42.059 0.101 0.000 0.904 63 L HN 0.406 nan 8.230 nan 0.000 0.435 64 L N -0.632 120.612 121.223 0.036 0.000 2.046 64 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 64 L C 2.681 179.611 176.870 0.100 0.000 1.077 64 L CA 1.222 56.041 54.840 -0.034 0.000 0.747 64 L CB -1.119 40.633 42.059 -0.511 0.000 0.896 64 L HN 0.348 nan 8.230 nan 0.000 0.432 65 A N -0.168 122.671 122.820 0.032 0.000 1.933 65 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 65 A C 2.325 180.032 177.584 0.206 0.000 1.175 65 A CA 1.644 53.722 52.037 0.068 0.000 0.628 65 A CB -0.507 18.457 19.000 -0.060 0.000 0.814 65 A HN 0.329 nan 8.150 nan 0.000 0.444 66 M N -2.190 117.482 119.600 0.119 0.000 2.144 66 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 66 M C 1.527 177.784 176.300 -0.072 0.000 1.067 66 M CA 1.723 57.027 55.300 0.007 0.000 1.095 66 M CB -0.346 32.228 32.600 -0.043 0.000 1.365 66 M HN 0.564 nan 8.290 nan 0.000 0.406 67 Y N -1.325 119.080 120.300 0.175 0.000 2.457 67 Y HA -0.019 4.531 4.550 -0.001 0.000 0.263 67 Y C 2.436 178.432 175.900 0.161 0.000 1.164 67 Y CA 0.204 58.404 58.100 0.166 0.000 1.274 67 Y CB -0.471 38.116 38.460 0.213 0.000 1.097 67 Y HN 0.371 nan 8.280 nan 0.000 0.523 68 H N -1.484 117.744 119.070 0.262 0.000 2.421 68 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 68 H C 0.058 175.486 175.328 0.166 0.000 1.087 68 H CA 1.682 57.891 56.048 0.267 0.000 1.330 68 H CB -0.007 29.911 29.762 0.259 0.000 1.388 68 H HN 0.210 nan 8.280 nan 0.000 0.526 69 D N 0.483 120.522 120.400 -0.603 0.000 2.424 69 D HA 0.308 4.947 4.640 -0.000 0.000 0.220 69 D C 1.739 177.955 176.300 -0.140 0.000 1.150 69 D CA 0.517 54.295 54.000 -0.370 0.000 0.831 69 D CB 0.467 41.024 40.800 -0.404 0.000 0.981 69 D HN 0.498 nan 8.370 nan 0.000 0.500 70 A N 0.542 123.336 122.820 -0.043 0.000 2.070 70 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 70 A C 2.190 179.776 177.584 0.003 0.000 1.159 70 A CA 1.604 53.648 52.037 0.011 0.000 0.656 70 A CB -0.311 18.788 19.000 0.165 0.000 0.800 70 A HN 0.269 nan 8.150 nan 0.000 0.453 71 S N -0.338 115.359 115.700 -0.005 0.000 2.515 71 S HA 0.224 4.694 4.470 -0.000 0.000 0.231 71 S C 1.828 176.407 174.600 -0.034 0.000 0.987 71 S CA 0.864 59.052 58.200 -0.019 0.000 0.936 71 S CB -0.408 62.775 63.200 -0.028 0.000 0.766 71 S HN 0.806 nan 8.310 nan 0.000 0.528 72 A N 2.160 124.956 122.820 -0.040 0.000 2.024 72 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 72 A C 2.425 179.996 177.584 -0.022 0.000 1.164 72 A CA 1.594 53.608 52.037 -0.039 0.000 0.643 72 A CB -1.241 17.731 19.000 -0.047 0.000 0.806 72 A HN 1.125 nan 8.150 nan 0.000 0.451 73 V N -2.344 117.561 119.914 -0.016 0.000 2.594 73 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 73 V C 2.018 178.121 176.094 0.015 0.000 1.069 73 V CA 2.033 64.339 62.300 0.010 0.000 1.082 73 V CB -0.774 31.064 31.823 0.024 0.000 0.680 73 V HN 0.482 nan 8.190 nan 0.000 0.469 74 L N 0.917 122.127 121.223 -0.021 0.000 2.298 74 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 74 L C 2.668 179.524 176.870 -0.023 0.000 1.084 74 L CA 1.459 56.279 54.840 -0.033 0.000 0.816 74 L CB -0.552 41.465 42.059 -0.071 0.000 0.967 74 L HN 0.583 nan 8.230 nan 0.000 0.460 75 T N -3.573 110.966 114.554 -0.026 0.000 3.014 75 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 75 T C 1.040 175.725 174.700 -0.025 0.000 1.060 75 T CA 0.345 62.429 62.100 -0.027 0.000 1.040 75 T CB 0.620 69.466 68.868 -0.036 0.000 0.971 75 T HN 0.395 nan 8.240 nan 0.000 0.497 76 G N 1.379 110.165 108.800 -0.023 0.000 2.782 76 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.228 76 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.228 76 G C -1.029 173.846 174.900 -0.042 0.000 1.372 76 G CA -0.299 44.786 45.100 -0.025 0.000 0.862 76 G HN 0.697 nan 8.290 nan 0.000 0.547 77 D N -0.803 119.567 120.400 -0.050 0.000 2.274 77 D HA 0.530 5.169 4.640 -0.000 0.000 0.239 77 D C 0.012 176.262 176.300 -0.083 0.000 1.104 77 D CA -0.547 53.406 54.000 -0.078 0.000 0.840 77 D CB 1.231 41.976 40.800 -0.092 0.000 1.100 77 D HN 0.609 nan 8.370 nan 0.000 0.477 78 L N 5.800 126.969 121.223 -0.090 0.000 2.264 78 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 78 L C -2.208 174.587 176.870 -0.125 0.000 1.044 78 L CA -1.603 53.184 54.840 -0.090 0.000 0.807 78 L CB 0.922 42.940 42.059 -0.069 0.000 1.192 78 L HN 0.391 nan 8.230 nan 0.000 0.425 79 P HA 0.141 nan 4.420 nan 0.000 0.265 79 P C 0.723 177.936 177.300 -0.145 0.000 1.193 79 P CA -0.073 62.923 63.100 -0.172 0.000 0.765 79 P CB 0.562 32.184 31.700 -0.129 0.000 0.823 80 T N 2.011 116.457 114.554 -0.179 0.000 2.653 80 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 80 T C -0.694 173.960 174.700 -0.077 0.000 1.035 80 T CA 1.389 63.416 62.100 -0.122 0.000 1.154 80 T CB -1.746 67.047 68.868 -0.124 0.000 0.862 80 T HN 0.571 nan 8.240 nan 0.000 0.441 91 Q N -0.463 119.328 119.800 -0.015 0.000 2.230 91 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 91 Q C 1.916 177.907 176.000 -0.015 0.000 0.963 91 Q CA 2.670 58.465 55.803 -0.013 0.000 0.866 91 Q CB -1.287 27.446 28.738 -0.009 0.000 0.931 91 Q HN 1.344 nan 8.270 nan 0.000 0.452 92 E N -1.212 118.978 120.200 -0.016 0.000 2.046 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 92 E C 2.077 178.663 176.600 -0.023 0.000 0.982 92 E CA 1.346 57.735 56.400 -0.018 0.000 0.800 92 E CB -1.480 28.210 29.700 -0.016 0.000 0.756 92 E HN 0.933 nan 8.360 nan 0.000 0.449 93 Y N 1.149 121.433 120.300 -0.027 0.000 2.207 93 Y HA -0.103 4.447 4.550 -0.000 0.000 0.287 93 Y C 2.979 178.855 175.900 -0.039 0.000 1.156 93 Y CA 2.852 60.932 58.100 -0.034 0.000 1.182 93 Y CB -1.032 37.406 38.460 -0.037 0.000 0.979 93 Y HN 0.638 nan 8.280 nan 0.000 0.521 94 K N 0.297 120.675 120.400 -0.037 0.000 2.103 94 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 94 K C 2.399 178.972 176.600 -0.045 0.000 1.048 94 K CA 1.673 57.933 56.287 -0.045 0.000 0.930 94 K CB -1.615 30.863 32.500 -0.036 0.000 0.716 94 K HN 0.810 nan 8.250 nan 0.000 0.444 95 A N 1.131 123.932 122.820 -0.031 0.000 1.834 95 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 95 A C 2.778 180.344 177.584 -0.031 0.000 1.203 95 A CA 3.223 55.246 52.037 -0.024 0.000 0.621 95 A CB -1.228 17.762 19.000 -0.017 0.000 0.841 95 A HN 1.213 nan 8.150 nan 0.000 0.446 96 I N 0.021 120.573 120.570 -0.031 0.000 2.118 96 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 96 I C 2.463 178.555 176.117 -0.041 0.000 1.070 96 I CA 3.016 64.297 61.300 -0.033 0.000 1.327 96 I CB -1.613 36.368 38.000 -0.032 0.000 1.034 96 I HN 0.713 nan 8.210 nan 0.000 0.405 97 E N 0.337 120.508 120.200 -0.048 0.000 2.065 97 E HA -0.304 4.046 4.350 -0.000 0.000 0.201 97 E C 2.528 179.086 176.600 -0.070 0.000 1.016 97 E CA 2.397 58.761 56.400 -0.059 0.000 0.818 97 E CB -0.110 29.550 29.700 -0.066 0.000 0.749 97 E HN 0.605 nan 8.360 nan 0.000 0.453 98 K N -0.138 120.214 120.400 -0.081 0.000 2.147 98 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 98 K C 2.092 178.659 176.600 -0.054 0.000 1.049 98 K CA 1.146 57.374 56.287 -0.097 0.000 0.936 98 K CB -0.406 32.024 32.500 -0.116 0.000 0.722 98 K HN 0.353 nan 8.250 nan 0.000 0.446 99 I N 0.720 121.267 120.570 -0.039 0.000 2.315 99 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 99 I C 2.522 178.617 176.117 -0.037 0.000 1.117 99 I CA 1.520 62.802 61.300 -0.030 0.000 1.404 99 I CB -1.727 36.257 38.000 -0.026 0.000 1.071 99 I HN 0.200 nan 8.210 nan 0.000 0.419 100 A N 0.257 123.051 122.820 -0.043 0.000 1.929 100 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 100 A C 2.283 179.843 177.584 -0.041 0.000 1.176 100 A CA 1.071 53.080 52.037 -0.046 0.000 0.628 100 A CB -0.488 18.484 19.000 -0.047 0.000 0.816 100 A HN 0.473 nan 8.150 nan 0.000 0.444 101 Q N -1.294 118.483 119.800 -0.039 0.000 2.079 101 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 101 Q C 2.735 178.723 176.000 -0.020 0.000 0.974 101 Q CA 1.925 57.713 55.803 -0.026 0.000 0.840 101 Q CB -0.397 28.308 28.738 -0.055 0.000 0.898 101 Q HN 0.837 nan 8.270 nan 0.000 0.430 102 Q N 1.252 121.036 119.800 -0.027 0.000 2.020 102 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 102 Q C 2.104 178.083 176.000 -0.034 0.000 0.982 102 Q CA 1.982 57.772 55.803 -0.022 0.000 0.838 102 Q CB -0.984 27.745 28.738 -0.014 0.000 0.899 102 Q HN 0.205 nan 8.270 nan 0.000 0.423 103 K N 0.388 120.763 120.400 -0.041 0.000 2.089 103 K HA -0.077 4.243 4.320 -0.000 0.000 0.210 103 K C 2.331 178.896 176.600 -0.059 0.000 1.048 103 K CA 1.384 57.637 56.287 -0.057 0.000 0.926 103 K CB -0.980 31.479 32.500 -0.070 0.000 0.714 103 K HN 0.632 nan 8.250 nan 0.000 0.448 104 L N 0.162 121.363 121.223 -0.035 0.000 2.046 104 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 104 L C 2.408 179.273 176.870 -0.007 0.000 1.077 104 L CA 1.433 56.290 54.840 0.028 0.000 0.747 104 L CB -0.573 41.548 42.059 0.104 0.000 0.896 104 L HN 0.135 nan 8.230 nan 0.000 0.432 105 V N -0.259 119.627 119.914 -0.047 0.000 2.407 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 105 V C 1.807 177.814 176.094 -0.144 0.000 1.055 105 V CA 1.784 64.017 62.300 -0.113 0.000 1.049 105 V CB -0.500 31.289 31.823 -0.056 0.000 0.662 105 V HN 0.438 nan 8.190 nan 0.000 0.455 106 D N -0.743 119.600 120.400 -0.096 0.000 2.347 106 D HA -0.027 4.612 4.640 -0.000 0.000 0.215 106 D C 2.003 178.243 176.300 -0.101 0.000 0.976 106 D CA 0.781 54.728 54.000 -0.088 0.000 0.884 106 D CB -0.071 40.691 40.800 -0.064 0.000 0.915 106 D HN 0.395 nan 8.370 nan 0.000 0.526 107 M N -0.033 119.502 119.600 -0.108 0.000 2.419 107 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 107 M C 0.504 176.706 176.300 -0.163 0.000 1.082 107 M CA 0.314 55.567 55.300 -0.077 0.000 1.119 107 M CB 0.483 33.119 32.600 0.060 0.000 1.398 107 M HN -0.267 nan 8.290 nan 0.000 0.453 108 V N 2.263 121.953 119.914 -0.375 0.000 2.655 108 V HA 0.065 4.185 4.120 -0.000 0.000 0.300 108 V C -1.995 173.968 176.094 -0.217 0.000 1.044 108 V CA -1.297 60.696 62.300 -0.512 0.000 1.095 108 V CB -0.171 31.217 31.823 -0.726 0.000 0.952 108 V HN 0.104 nan 8.190 nan 0.000 0.485 109 P HA 0.009 nan 4.420 nan 0.000 0.265 109 P C 0.879 178.152 177.300 -0.046 0.000 1.187 109 P CA 0.169 63.238 63.100 -0.051 0.000 0.766 109 P CB 0.539 32.235 31.700 -0.006 0.000 0.820 110 E N 2.924 123.105 120.200 -0.031 0.000 2.097 110 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 110 E C 1.447 178.044 176.600 -0.006 0.000 1.000 110 E CA 1.558 57.944 56.400 -0.023 0.000 0.804 110 E CB 0.016 29.706 29.700 -0.016 0.000 0.740 110 E HN 0.615 nan 8.360 nan 0.000 0.454 111 E N 0.078 120.282 120.200 0.006 0.000 2.409 111 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 111 E C 1.681 178.301 176.600 0.033 0.000 1.024 111 E CA 0.795 57.205 56.400 0.018 0.000 0.861 111 E CB -0.036 29.678 29.700 0.023 0.000 0.788 111 E HN 0.404 nan 8.360 nan 0.000 0.521 112 L N -0.108 121.143 121.223 0.047 0.000 2.766 112 L HA 0.267 4.606 4.340 -0.000 0.000 0.242 112 L C 2.485 179.424 176.870 0.116 0.000 1.136 112 L CA -0.376 54.528 54.840 0.107 0.000 0.933 112 L CB 0.002 42.176 42.059 0.192 0.000 1.241 112 L HN 0.009 nan 8.230 nan 0.000 0.522 113 R N 1.583 122.103 120.500 0.033 0.000 2.103 113 R HA -0.223 4.116 4.340 -0.000 0.000 0.242 113 R C 1.696 178.006 176.300 0.016 0.000 1.142 113 R CA 2.341 58.442 56.100 0.002 0.000 0.960 113 R CB -0.203 30.080 30.300 -0.029 0.000 0.858 113 R HN 0.535 nan 8.270 nan 0.000 0.439 114 D N -0.438 119.963 120.400 0.001 0.000 2.348 114 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 114 D C 1.782 178.050 176.300 -0.053 0.000 0.970 114 D CA 0.646 54.635 54.000 -0.018 0.000 0.889 114 D CB -0.095 40.694 40.800 -0.017 0.000 0.912 114 D HN 0.359 nan 8.370 nan 0.000 0.524 115 I N -0.738 119.784 120.570 -0.080 0.000 2.406 115 I HA -0.116 4.054 4.170 -0.000 0.000 0.249 115 I C 1.652 177.527 176.117 -0.403 0.000 1.122 115 I CA 0.802 61.947 61.300 -0.258 0.000 1.431 115 I CB -0.081 37.705 38.000 -0.357 0.000 1.087 115 I HN -0.135 nan 8.210 nan 0.000 0.424 116 F N -0.147 119.719 119.950 -0.140 0.000 2.437 116 F HA 0.224 4.752 4.527 0.000 0.000 0.288 116 F C 2.467 178.158 175.800 -0.182 0.000 1.085 116 F CA 0.649 58.518 58.000 -0.220 0.000 1.430 116 F CB -0.706 38.081 39.000 -0.356 0.000 1.120 116 F HN -0.111 nan 8.300 nan 0.000 0.556 117 A N 1.457 124.293 122.820 0.026 0.000 1.903 117 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 117 A C -0.411 177.189 177.584 0.027 0.000 1.191 117 A CA 2.093 54.136 52.037 0.010 0.000 0.638 117 A CB -2.186 16.815 19.000 0.002 0.000 0.823 117 A HN 0.226 nan 8.150 nan 0.000 0.451 118 P HA 0.058 nan 4.420 nan 0.000 0.245 118 P C 0.967 178.335 177.300 0.114 0.000 1.212 118 P CA 0.535 63.673 63.100 0.064 0.000 0.774 118 P CB 0.035 31.753 31.700 0.030 0.000 0.999 119 L N -1.586 119.666 121.223 0.049 0.000 2.357 119 L HA 0.151 4.491 4.340 -0.000 0.000 0.211 119 L C 2.407 179.398 176.870 0.203 0.000 1.075 119 L CA 0.615 55.501 54.840 0.077 0.000 0.830 119 L CB -0.324 41.629 42.059 -0.177 0.000 0.996 119 L HN -0.154 nan 8.230 nan 0.000 0.467 120 I N -0.926 119.707 120.570 0.105 0.000 2.731 120 I HA -0.043 4.127 4.170 -0.000 0.000 0.260 120 I C 0.719 176.876 176.117 0.067 0.000 1.138 120 I CA 0.343 61.721 61.300 0.131 0.000 1.461 120 I CB 0.263 38.320 38.000 0.095 0.000 1.128 120 I HN 0.089 nan 8.210 nan 0.000 0.438 121 D N 1.715 122.130 120.400 0.025 0.000 2.365 121 D HA -0.041 4.598 4.640 -0.000 0.000 0.237 121 D C 0.999 177.165 176.300 -0.224 0.000 1.190 121 D CA 0.166 54.123 54.000 -0.071 0.000 0.867 121 D CB 1.104 41.909 40.800 0.008 0.000 1.050 121 D HN 0.209 nan 8.370 nan 0.000 0.491 122 E N 2.768 122.698 120.200 -0.450 0.000 2.331 122 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 122 E C 0.745 177.049 176.600 -0.493 0.000 1.008 122 E CA 0.947 56.844 56.400 -0.838 0.000 0.843 122 E CB 0.052 29.337 29.700 -0.692 0.000 0.761 122 E HN 0.667 nan 8.360 nan 0.000 0.507 123 H N -0.918 118.036 119.070 -0.194 0.000 2.457 123 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 123 H C 1.789 177.105 175.328 -0.021 0.000 1.092 123 H CA 0.921 56.916 56.048 -0.088 0.000 1.309 123 H CB 0.109 29.841 29.762 -0.050 0.000 1.382 123 H HN 0.260 nan 8.280 nan 0.000 0.535 124 A N 0.277 123.175 122.820 0.131 0.000 2.238 124 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 124 A C -0.245 177.517 177.584 0.297 0.000 1.177 124 A CA -0.017 52.134 52.037 0.190 0.000 0.804 124 A CB -0.197 18.913 19.000 0.183 0.000 0.823 124 A HN 0.186 nan 8.150 nan 0.000 0.482 125 Y N 1.588 121.916 120.300 0.047 0.000 2.377 125 Y HA 0.287 4.837 4.550 -0.001 0.000 0.330 125 Y C 1.419 177.336 175.900 0.030 0.000 1.108 125 Y CA -1.015 57.105 58.100 0.034 0.000 1.308 125 Y CB 0.184 38.664 38.460 0.033 0.000 1.216 125 Y HN 0.313 nan 8.280 nan 0.000 0.518 126 S N 1.099 116.885 115.700 0.144 0.000 2.587 126 S HA -0.019 4.451 4.470 -0.000 0.000 0.260 126 S C 0.789 175.442 174.600 0.088 0.000 1.353 126 S CA -0.346 57.907 58.200 0.088 0.000 0.995 126 S CB 0.692 63.919 63.200 0.045 0.000 0.912 126 S HN 0.592 nan 8.310 nan 0.000 0.568 127 D N 0.747 121.183 120.400 0.060 0.000 2.123 127 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 127 D C 1.910 178.235 176.300 0.042 0.000 0.992 127 D CA 1.851 55.881 54.000 0.050 0.000 0.833 127 D CB -0.263 40.556 40.800 0.033 0.000 0.954 127 D HN 0.782 nan 8.370 nan 0.000 0.455 128 E N 0.104 120.321 120.200 0.028 0.000 2.158 128 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 128 E C 1.943 178.546 176.600 0.004 0.000 0.982 128 E CA 0.478 56.886 56.400 0.013 0.000 0.823 128 E CB 0.065 29.769 29.700 0.006 0.000 0.766 128 E HN 0.387 nan 8.360 nan 0.000 0.468 129 E N 0.620 120.823 120.200 0.004 0.000 2.028 129 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 129 E C 2.176 178.776 176.600 0.001 0.000 0.988 129 E CA 0.896 57.272 56.400 -0.040 0.000 0.799 129 E CB 0.058 29.711 29.700 -0.080 0.000 0.755 129 E HN -0.113 nan 8.360 nan 0.000 0.447 130 K N 0.411 120.880 120.400 0.114 0.000 2.059 130 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 130 K C 2.374 179.027 176.600 0.088 0.000 1.050 130 K CA 1.626 58.026 56.287 0.188 0.000 0.927 130 K CB -0.767 31.835 32.500 0.169 0.000 0.714 130 K HN 0.140 nan 8.250 nan 0.000 0.447 131 S N -0.209 115.516 115.700 0.043 0.000 2.356 131 S HA -0.014 4.455 4.470 -0.000 0.000 0.223 131 S C 1.898 176.493 174.600 -0.009 0.000 1.032 131 S CA 1.697 59.905 58.200 0.014 0.000 1.005 131 S CB -0.332 62.870 63.200 0.003 0.000 0.867 131 S HN 0.450 nan 8.310 nan 0.000 0.449 132 L N 0.860 122.070 121.223 -0.022 0.000 2.046 132 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 132 L C 2.396 179.223 176.870 -0.072 0.000 1.077 132 L CA 0.965 55.775 54.840 -0.051 0.000 0.747 132 L CB -0.517 41.509 42.059 -0.055 0.000 0.896 132 L HN 0.227 nan 8.230 nan 0.000 0.432 133 V N -0.304 119.573 119.914 -0.061 0.000 2.379 133 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 133 V C 2.379 178.426 176.094 -0.079 0.000 1.044 133 V CA 1.629 63.877 62.300 -0.088 0.000 1.036 133 V CB -0.467 31.331 31.823 -0.042 0.000 0.664 133 V HN 0.413 nan 8.190 nan 0.000 0.453 134 K N -0.366 120.025 120.400 -0.014 0.000 2.217 134 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 134 K C 2.217 178.799 176.600 -0.030 0.000 1.051 134 K CA 1.067 57.351 56.287 -0.005 0.000 0.952 134 K CB -0.135 32.379 32.500 0.024 0.000 0.736 134 K HN 0.528 nan 8.250 nan 0.000 0.453 135 Q N 0.266 120.037 119.800 -0.049 0.000 2.079 135 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 135 Q C 2.176 178.112 176.000 -0.108 0.000 0.974 135 Q CA 1.325 57.086 55.803 -0.070 0.000 0.840 135 Q CB -0.085 28.607 28.738 -0.077 0.000 0.898 135 Q HN 0.325 nan 8.270 nan 0.000 0.430 136 A N 0.975 123.712 122.820 -0.138 0.000 1.930 136 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 136 A C 1.643 179.154 177.584 -0.121 0.000 1.175 136 A CA 1.762 53.690 52.037 -0.183 0.000 0.627 136 A CB -0.551 18.329 19.000 -0.200 0.000 0.815 136 A HN 0.363 nan 8.150 nan 0.000 0.443 137 D N -0.124 120.217 120.400 -0.098 0.000 2.104 137 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 137 D C 2.057 178.423 176.300 0.110 0.000 0.994 137 D CA 1.815 55.825 54.000 0.017 0.000 0.830 137 D CB -0.184 40.633 40.800 0.029 0.000 0.959 137 D HN 0.338 nan 8.370 nan 0.000 0.452 138 A N -0.108 122.747 122.820 0.059 0.000 1.930 138 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 138 A C 2.395 180.048 177.584 0.114 0.000 1.175 138 A CA 0.889 52.981 52.037 0.091 0.000 0.627 138 A CB -0.807 18.217 19.000 0.040 0.000 0.815 138 A HN 0.358 nan 8.150 nan 0.000 0.443 139 L N -0.694 120.547 121.223 0.030 0.000 1.990 139 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 139 L C 2.771 179.709 176.870 0.113 0.000 1.072 139 L CA 1.791 56.646 54.840 0.025 0.000 0.755 139 L CB -0.645 41.319 42.059 -0.158 0.000 0.889 139 L HN 0.507 nan 8.230 nan 0.000 0.432 140 C N -0.722 118.636 119.300 0.096 0.000 2.425 140 C HA -0.148 4.311 4.460 -0.000 0.000 0.277 140 C C 3.090 178.253 174.990 0.287 0.000 1.280 140 C CA 0.560 59.679 59.018 0.169 0.000 1.744 140 C CB -1.193 26.661 27.740 0.190 0.000 1.989 140 C HN 0.639 nan 8.230 nan 0.000 0.491 141 A N -0.728 122.305 122.820 0.355 0.000 1.902 141 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 141 A C 1.990 179.827 177.584 0.423 0.000 1.181 141 A CA 1.688 54.038 52.037 0.521 0.000 0.623 141 A CB -0.963 18.310 19.000 0.455 0.000 0.818 141 A HN 0.635 nan 8.150 nan 0.000 0.443 142 Y N 0.641 121.051 120.300 0.182 0.000 2.128 142 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 142 Y C 2.032 177.948 175.900 0.026 0.000 1.154 142 Y CA 1.928 60.088 58.100 0.099 0.000 1.149 142 Y CB -0.314 38.182 38.460 0.060 0.000 0.976 142 Y HN 0.228 nan 8.280 nan 0.000 0.505 143 L N -0.015 121.248 121.223 0.066 0.000 2.046 143 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 143 L C 2.490 179.310 176.870 -0.084 0.000 1.077 143 L CA 1.846 56.613 54.840 -0.121 0.000 0.747 143 L CB -0.735 41.181 42.059 -0.238 0.000 0.896 143 L HN 0.134 nan 8.230 nan 0.000 0.432 144 K N 0.360 120.739 120.400 -0.036 0.000 2.034 144 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 144 K C 2.082 178.417 176.600 -0.442 0.000 1.051 144 K CA 2.392 58.560 56.287 -0.198 0.000 0.931 144 K CB -0.822 31.588 32.500 -0.149 0.000 0.715 144 K HN 0.313 nan 8.250 nan 0.000 0.446 145 C N 0.363 119.446 119.300 -0.361 0.000 2.413 145 C HA -0.066 4.394 4.460 -0.000 0.000 0.276 145 C C 2.581 177.370 174.990 -0.335 0.000 1.248 145 C CA 0.805 59.627 59.018 -0.327 0.000 1.742 145 C CB -1.071 26.588 27.740 -0.135 0.000 2.017 145 C HN 0.507 nan 8.230 nan 0.000 0.481 146 L N 0.523 121.546 121.223 -0.334 0.000 2.042 146 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 146 L C 2.692 179.483 176.870 -0.131 0.000 1.076 146 L CA 1.679 56.384 54.840 -0.225 0.000 0.749 146 L CB -0.816 41.139 42.059 -0.173 0.000 0.893 146 L HN 0.504 nan 8.230 nan 0.000 0.432 147 E N -0.325 119.797 120.200 -0.130 0.000 2.031 147 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 147 E C 2.141 178.600 176.600 -0.234 0.000 0.994 147 E CA 0.949 57.271 56.400 -0.129 0.000 0.800 147 E CB -0.020 29.621 29.700 -0.098 0.000 0.752 147 E HN 0.395 nan 8.360 nan 0.000 0.447 148 E N 0.798 120.741 120.200 -0.428 0.000 2.085 148 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 148 E C 2.295 178.727 176.600 -0.279 0.000 0.994 148 E CA 0.878 56.967 56.400 -0.518 0.000 0.801 148 E CB -0.241 28.729 29.700 -1.218 0.000 0.743 148 E HN 0.292 nan 8.360 nan 0.000 0.453 149 L N 0.373 121.464 121.223 -0.220 0.000 2.056 149 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 149 L C 2.530 179.350 176.870 -0.082 0.000 1.078 149 L CA 0.973 55.747 54.840 -0.109 0.000 0.749 149 L CB -0.495 41.511 42.059 -0.087 0.000 0.901 149 L HN 0.050 nan 8.230 nan 0.000 0.433 150 A N 0.052 122.820 122.820 -0.087 0.000 2.084 150 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 150 A C 2.193 179.739 177.584 -0.064 0.000 1.161 150 A CA 1.775 53.774 52.037 -0.062 0.000 0.653 150 A CB -0.596 18.371 19.000 -0.056 0.000 0.802 150 A HN 0.423 nan 8.150 nan 0.000 0.457 151 A N -2.091 120.679 122.820 -0.084 0.000 2.307 151 A HA 0.443 4.762 4.320 -0.000 0.000 0.218 151 A C 1.718 179.270 177.584 -0.053 0.000 1.228 151 A CA 1.039 53.033 52.037 -0.072 0.000 0.857 151 A CB -0.883 18.062 19.000 -0.092 0.000 0.897 151 A HN 1.859 nan 8.150 nan 0.000 0.495 152 G N -0.254 108.518 108.800 -0.046 0.000 2.176 152 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 152 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 152 G C 0.163 175.054 174.900 -0.016 0.000 0.979 152 G CA 0.221 45.306 45.100 -0.026 0.000 0.641 152 G HN 0.646 nan 8.290 nan 0.000 0.530 153 N N 0.933 119.618 118.700 -0.026 0.000 2.482 153 N HA 0.327 5.067 4.740 -0.000 0.000 0.242 153 N C 0.865 176.411 175.510 0.060 0.000 1.100 153 N CA -0.130 52.929 53.050 0.014 0.000 0.946 153 N CB -0.244 38.241 38.487 -0.004 0.000 1.227 153 N HN 0.376 nan 8.380 nan 0.000 0.508 154 N N 1.570 120.304 118.700 0.056 0.000 2.461 154 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 154 N C 0.784 176.338 175.510 0.074 0.000 1.134 154 N CA 0.078 53.162 53.050 0.057 0.000 0.878 154 N CB 0.333 38.838 38.487 0.032 0.000 0.972 154 N HN 0.610 nan 8.380 nan 0.000 0.456 155 E N -0.404 119.860 120.200 0.106 0.000 2.268 155 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 155 E C 0.209 176.789 176.600 -0.033 0.000 0.995 155 E CA 0.791 57.219 56.400 0.047 0.000 0.836 155 E CB 0.099 29.825 29.700 0.045 0.000 0.763 155 E HN 0.381 nan 8.360 nan 0.000 0.491 156 F N -0.095 119.810 119.950 -0.074 0.000 2.732 156 F HA 0.134 4.660 4.527 -0.001 0.000 0.303 156 F C 1.464 177.222 175.800 -0.069 0.000 1.110 156 F CA -0.027 57.905 58.000 -0.113 0.000 1.355 156 F CB 0.111 38.968 39.000 -0.237 0.000 1.081 156 F HN 0.034 nan 8.300 nan 0.000 0.565 157 L N -0.185 121.091 121.223 0.089 0.000 1.970 157 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 157 L C 2.883 179.787 176.870 0.056 0.000 1.071 157 L CA 1.639 56.514 54.840 0.058 0.000 0.751 157 L CB -0.748 41.336 42.059 0.041 0.000 0.889 157 L HN 0.264 nan 8.230 nan 0.000 0.432 158 L N -1.253 119.994 121.223 0.040 0.000 2.046 158 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 158 L C 2.764 179.678 176.870 0.073 0.000 1.077 158 L CA 2.291 57.158 54.840 0.045 0.000 0.747 158 L CB -2.175 39.899 42.059 0.025 0.000 0.896 158 L HN 0.467 nan 8.230 nan 0.000 0.432 159 A N -0.956 121.909 122.820 0.075 0.000 1.917 159 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 159 A C 2.499 180.197 177.584 0.189 0.000 1.182 159 A CA 2.172 54.301 52.037 0.154 0.000 0.633 159 A CB -0.671 18.445 19.000 0.194 0.000 0.819 159 A HN 0.736 nan 8.150 nan 0.000 0.448 160 K N -0.899 119.588 120.400 0.146 0.000 2.001 160 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 160 K C 2.102 178.837 176.600 0.224 0.000 1.050 160 K CA 2.137 58.518 56.287 0.158 0.000 0.934 160 K CB -0.579 31.955 32.500 0.056 0.000 0.718 160 K HN 0.472 nan 8.250 nan 0.000 0.443 161 T N 1.247 115.891 114.554 0.150 0.000 2.635 161 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 161 T C 1.967 176.738 174.700 0.118 0.000 1.040 161 T CA 1.297 63.473 62.100 0.126 0.000 1.156 161 T CB -0.237 68.682 68.868 0.084 0.000 0.863 161 T HN 0.247 nan 8.240 nan 0.000 0.430 162 R N 0.608 121.174 120.500 0.110 0.000 2.092 162 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 162 R C 2.483 178.848 176.300 0.109 0.000 1.119 162 R CA 0.917 57.072 56.100 0.092 0.000 0.970 162 R CB -0.699 29.647 30.300 0.077 0.000 0.864 162 R HN 0.421 nan 8.270 nan 0.000 0.440 163 L N 0.470 121.795 121.223 0.170 0.000 2.191 163 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 163 L C 2.182 179.115 176.870 0.106 0.000 1.103 163 L CA 1.358 56.311 54.840 0.188 0.000 0.769 163 L CB -0.251 42.006 42.059 0.330 0.000 0.908 163 L HN 0.203 nan 8.230 nan 0.000 0.438 164 E N -0.148 120.122 120.200 0.116 0.000 2.072 164 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 164 E C 2.340 178.933 176.600 -0.011 0.000 0.985 164 E CA 1.079 57.479 56.400 -0.000 0.000 0.801 164 E CB -0.147 29.590 29.700 0.062 0.000 0.750 164 E HN 0.511 nan 8.360 nan 0.000 0.452 165 A N 0.632 123.467 122.820 0.024 0.000 1.883 165 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 165 A C 2.371 179.957 177.584 0.003 0.000 1.186 165 A CA 2.038 54.083 52.037 0.014 0.000 0.624 165 A CB -0.980 18.035 19.000 0.025 0.000 0.822 165 A HN 0.203 nan 8.150 nan 0.000 0.444 166 T N 0.425 114.988 114.554 0.014 0.000 2.788 166 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 166 T C 1.795 176.486 174.700 -0.015 0.000 1.044 166 T CA 1.396 63.501 62.100 0.008 0.000 1.139 166 T CB -0.358 68.528 68.868 0.029 0.000 0.867 166 T HN 0.363 nan 8.240 nan 0.000 0.454 167 L N 0.654 121.852 121.223 -0.041 0.000 2.027 167 L HA -0.065 4.274 4.340 -0.000 0.000 0.206 167 L C 2.937 179.769 176.870 -0.064 0.000 1.074 167 L CA 1.215 56.008 54.840 -0.078 0.000 0.745 167 L CB -0.458 41.499 42.059 -0.169 0.000 0.898 167 L HN 0.170 nan 8.230 nan 0.000 0.433 168 E N 0.101 120.267 120.200 -0.056 0.000 2.153 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 168 E C 2.182 178.764 176.600 -0.029 0.000 0.988 168 E CA 1.265 57.641 56.400 -0.040 0.000 0.811 168 E CB -0.024 29.659 29.700 -0.030 0.000 0.746 168 E HN 0.476 nan 8.360 nan 0.000 0.466 169 A N 1.098 123.905 122.820 -0.023 0.000 1.898 169 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 169 A C 1.937 179.509 177.584 -0.020 0.000 1.181 169 A CA 0.951 52.978 52.037 -0.016 0.000 0.620 169 A CB -0.207 18.787 19.000 -0.009 0.000 0.819 169 A HN 0.064 nan 8.150 nan 0.000 0.442 170 R N -0.644 119.841 120.500 -0.025 0.000 2.391 170 R HA 0.155 4.495 4.340 -0.000 0.000 0.249 170 R C 0.371 176.648 176.300 -0.037 0.000 0.957 170 R CA -0.365 55.719 56.100 -0.027 0.000 1.093 170 R CB -0.059 30.226 30.300 -0.025 0.000 1.156 170 R HN 0.377 nan 8.270 nan 0.000 0.526 171 R N 1.850 122.326 120.500 -0.040 0.000 2.583 171 R HA -0.044 4.296 4.340 -0.000 0.000 0.274 171 R C -0.371 175.894 176.300 -0.057 0.000 0.998 171 R CA 0.760 56.832 56.100 -0.047 0.000 1.081 171 R CB 0.421 30.694 30.300 -0.045 0.000 0.940 171 R HN 0.162 nan 8.270 nan 0.000 0.413 172 S N 1.492 117.151 115.700 -0.069 0.000 2.638 172 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 172 S C 0.446 174.948 174.600 -0.163 0.000 1.157 172 S CA -1.096 57.038 58.200 -0.110 0.000 0.826 172 S CB 1.810 64.954 63.200 -0.093 0.000 1.139 172 S HN 0.693 nan 8.310 nan 0.000 0.474 173 Q N 0.861 120.459 119.800 -0.338 0.000 2.061 173 Q HA -0.176 4.163 4.340 -0.000 0.000 0.204 173 Q C 1.992 177.778 176.000 -0.358 0.000 0.984 173 Q CA 1.976 57.403 55.803 -0.628 0.000 0.846 173 Q CB -0.283 27.529 28.738 -1.543 0.000 0.902 173 Q HN 0.895 nan 8.270 nan 0.000 0.421 174 E N 0.838 120.939 120.200 -0.164 0.000 2.150 174 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 174 E C 1.899 178.640 176.600 0.235 0.000 0.985 174 E CA 0.985 57.507 56.400 0.203 0.000 0.814 174 E CB -0.434 29.382 29.700 0.193 0.000 0.752 174 E HN 0.400 nan 8.360 nan 0.000 0.466 175 M N 1.191 120.854 119.600 0.105 0.000 2.099 175 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 175 M C 1.252 177.660 176.300 0.180 0.000 1.067 175 M CA 2.005 57.378 55.300 0.121 0.000 1.124 175 M CB -0.003 32.606 32.600 0.015 0.000 1.353 175 M HN -0.130 nan 8.290 nan 0.000 0.410 176 D N -0.405 120.057 120.400 0.103 0.000 2.123 176 D HA -0.214 4.425 4.640 -0.000 0.000 0.196 176 D C 1.720 178.125 176.300 0.175 0.000 0.992 176 D CA 1.456 55.514 54.000 0.096 0.000 0.833 176 D CB -0.657 40.161 40.800 0.030 0.000 0.954 176 D HN 0.545 nan 8.370 nan 0.000 0.455 177 Y N 0.207 120.594 120.300 0.145 0.000 2.128 177 Y HA -0.284 4.265 4.550 -0.001 0.000 0.284 177 Y C 2.278 178.262 175.900 0.139 0.000 1.154 177 Y CA 1.473 59.670 58.100 0.162 0.000 1.149 177 Y CB -0.442 38.186 38.460 0.280 0.000 0.976 177 Y HN -0.109 nan 8.280 nan 0.000 0.505 178 F N 0.190 120.377 119.950 0.394 0.000 2.065 178 F HA -0.364 4.163 4.527 -0.001 0.000 0.298 178 F C 2.228 178.152 175.800 0.206 0.000 1.112 178 F CA 2.024 60.262 58.000 0.396 0.000 1.212 178 F CB -0.414 38.778 39.000 0.320 0.000 0.975 178 F HN 0.058 nan 8.300 nan 0.000 0.476 179 M N 0.604 120.395 119.600 0.319 0.000 2.084 179 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 179 M C 2.249 178.560 176.300 0.018 0.000 1.072 179 M CA 2.331 57.734 55.300 0.172 0.000 1.107 179 M CB -1.680 30.989 32.600 0.115 0.000 1.299 179 M HN 0.362 nan 8.290 nan 0.000 0.413 180 E N -0.330 119.848 120.200 -0.038 0.000 2.267 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 180 E C 1.722 178.189 176.600 -0.222 0.000 0.998 180 E CA 1.123 57.456 56.400 -0.111 0.000 0.830 180 E CB -0.133 29.495 29.700 -0.120 0.000 0.751 180 E HN 0.409 nan 8.360 nan 0.000 0.491 181 I N -0.810 119.536 120.570 -0.373 0.000 3.300 181 I HA 0.045 4.214 4.170 -0.000 0.000 0.279 181 I C 1.345 177.099 176.117 -0.605 0.000 1.172 181 I CA 0.531 61.458 61.300 -0.622 0.000 1.431 181 I CB -0.296 37.064 38.000 -1.067 0.000 1.240 181 I HN 0.063 nan 8.210 nan 0.000 0.453 182 F N 0.024 119.776 119.950 -0.329 0.000 2.653 182 F HA 0.169 4.696 4.527 -0.000 0.000 0.288 182 F C 2.255 178.026 175.800 -0.048 0.000 1.121 182 F CA 0.424 58.229 58.000 -0.324 0.000 1.384 182 F CB -0.565 37.902 39.000 -0.889 0.000 1.115 182 F HN -0.279 nan 8.300 nan 0.000 0.599 183 V N 0.960 120.941 119.914 0.112 0.000 2.488 183 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 183 V C -0.524 175.758 176.094 0.314 0.000 1.046 183 V CA 1.354 63.791 62.300 0.228 0.000 1.053 183 V CB -1.491 30.442 31.823 0.184 0.000 0.679 183 V HN 0.093 nan 8.190 nan 0.000 0.458 184 P HA -0.127 nan 4.420 nan 0.000 0.216 184 P C 1.880 179.261 177.300 0.135 0.000 1.150 184 P CA 1.596 64.774 63.100 0.130 0.000 0.843 184 P CB -0.102 31.628 31.700 0.051 0.000 0.787 185 S N -1.691 114.093 115.700 0.140 0.000 2.440 185 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 185 S C 0.742 175.323 174.600 -0.032 0.000 1.010 185 S CA 0.942 59.165 58.200 0.039 0.000 0.972 185 S CB -0.758 62.437 63.200 -0.009 0.000 0.774 185 S HN 0.039 nan 8.310 nan 0.000 0.501 186 F N 0.000 119.967 119.950 0.029 0.000 2.286 186 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 186 F CA 0.000 58.008 58.000 0.014 0.000 1.383 186 F CB 0.000 39.022 39.000 0.037 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574