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 3hxg_1_A DATA FIRST_RESID 21 DATA SEQUENCE EFPHPLQDSW SYYLFQFRKA LDWDECLEKV ATFSTIEDFW SVLTHTVRPR DATA SEQUENCE EITYGKDLYM FKSDIMPKWE DPKNENGGRW LINVTARQDV DFLWDELLML DATA SEQUENCE LIGSDWDTDE EDRQICGAVF QPRSRGSKLS VWLTSDNEEE TILSIGRRIK DATA SEQUENCE ERLELEDTIY FQPVSDQRSQ TRGSDICTGK YEI 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.647 176.600 0.079 0.000 1.382 21 E CA 0.000 56.448 56.400 0.080 0.000 0.976 21 E CB 0.000 29.741 29.700 0.069 0.000 0.812 22 F N 3.646 123.562 119.950 -0.057 0.000 2.543 22 F HA 0.315 4.816 4.527 -0.045 0.000 0.375 22 F C -2.076 173.641 175.800 -0.138 0.000 1.075 22 F CA -1.710 56.242 58.000 -0.079 0.000 1.225 22 F CB 0.602 39.547 39.000 -0.091 0.000 1.099 22 F HN -0.121 nan 8.300 nan 0.000 0.561 23 P HA 0.045 nan 4.420 nan 0.000 0.269 23 P C -1.568 175.541 177.300 -0.317 0.000 1.215 23 P CA 0.157 63.041 63.100 -0.359 0.000 0.780 23 P CB 0.328 31.819 31.700 -0.349 0.000 0.898 24 H N 2.172 121.223 119.070 -0.032 0.000 2.705 24 H HA 0.267 4.798 4.556 -0.042 0.000 0.291 24 H C -1.887 173.461 175.328 0.034 0.000 1.085 24 H CA -1.671 54.402 56.048 0.042 0.000 1.357 24 H CB -0.196 29.606 29.762 0.066 0.000 1.419 24 H HN 0.322 nan 8.280 nan 0.000 0.462 25 P HA 0.038 nan 4.420 nan 0.000 0.275 25 P C -0.338 177.038 177.300 0.126 0.000 1.227 25 P CA -0.181 62.984 63.100 0.108 0.000 0.781 25 P CB 1.315 33.076 31.700 0.102 0.000 0.906 26 L N 2.010 123.310 121.223 0.129 0.000 2.399 26 L HA 0.207 4.522 4.340 -0.042 0.000 0.265 26 L C 2.227 179.169 176.870 0.119 0.000 1.089 26 L CA -0.536 54.387 54.840 0.139 0.000 0.802 26 L CB 0.567 42.756 42.059 0.215 0.000 1.180 26 L HN 0.324 nan 8.230 nan 0.000 0.454 27 Q N 0.677 120.551 119.800 0.123 0.000 2.112 27 Q HA -0.130 4.185 4.340 -0.042 0.000 0.206 27 Q C -0.222 175.808 176.000 0.049 0.000 0.987 27 Q CA 1.776 57.637 55.803 0.096 0.000 0.858 27 Q CB 0.167 28.979 28.738 0.123 0.000 0.905 27 Q HN 0.540 nan 8.270 nan 0.000 0.420 28 D N -1.082 119.353 120.400 0.057 0.000 2.490 28 D HA 0.206 4.820 4.640 -0.042 0.000 0.232 28 D C -1.308 174.879 176.300 -0.187 0.000 1.053 28 D CA -0.298 53.594 54.000 -0.180 0.000 0.914 28 D CB 1.918 42.384 40.800 -0.556 0.000 1.431 28 D HN 0.094 nan 8.370 nan 0.000 0.483 29 S N 0.959 116.493 115.700 -0.277 0.000 2.537 29 S HA 0.415 4.860 4.470 -0.042 0.000 0.275 29 S C -1.253 173.048 174.600 -0.498 0.000 1.272 29 S CA -0.469 57.585 58.200 -0.243 0.000 1.050 29 S CB 0.334 63.449 63.200 -0.142 0.000 0.961 29 S HN 0.300 nan 8.310 nan 0.000 0.496 30 W N 2.098 123.099 121.300 -0.497 0.000 2.761 30 W HA 0.586 5.222 4.660 -0.040 0.000 0.340 30 W C -0.131 176.100 176.519 -0.480 0.000 1.072 30 W CA -0.612 56.424 57.345 -0.514 0.000 1.215 30 W CB 1.849 30.849 29.460 -0.767 0.000 1.420 30 W HN 0.487 nan 8.180 nan 0.000 0.519 31 S N 1.236 117.019 115.700 0.138 0.000 2.503 31 S HA 0.468 4.913 4.470 -0.042 0.000 0.301 31 S C -1.826 172.941 174.600 0.278 0.000 1.087 31 S CA -0.611 57.651 58.200 0.103 0.000 1.042 31 S CB 1.090 64.290 63.200 -0.001 0.000 1.043 31 S HN 0.361 nan 8.310 nan 0.000 0.489 32 Y N 2.269 122.568 120.300 -0.002 0.000 2.335 32 Y HA 0.538 5.064 4.550 -0.040 0.000 0.338 32 Y C -1.347 174.534 175.900 -0.031 0.000 0.977 32 Y CA -0.578 57.641 58.100 0.198 0.000 1.114 32 Y CB 0.733 39.376 38.460 0.305 0.000 1.182 32 Y HN 0.647 nan 8.280 nan 0.000 0.463 33 Y N 5.236 125.595 120.300 0.099 0.000 2.446 33 Y HA 0.576 5.100 4.550 -0.042 0.000 0.345 33 Y C -0.847 175.100 175.900 0.079 0.000 0.984 33 Y CA -1.217 56.935 58.100 0.087 0.000 1.058 33 Y CB 1.541 40.009 38.460 0.014 0.000 1.220 33 Y HN 0.319 nan 8.280 nan 0.000 0.455 34 L N 3.454 124.818 121.223 0.236 0.000 2.307 34 L HA 0.434 4.748 4.340 -0.042 0.000 0.284 34 L C -0.942 176.022 176.870 0.158 0.000 1.023 34 L CA -0.648 54.310 54.840 0.197 0.000 0.810 34 L CB 1.251 43.396 42.059 0.143 0.000 1.231 34 L HN 0.541 nan 8.230 nan 0.000 0.423 35 F N 3.076 123.053 119.950 0.044 0.000 2.410 35 F HA 0.425 4.926 4.527 -0.043 0.000 0.349 35 F C -0.321 175.463 175.800 -0.026 0.000 1.117 35 F CA -0.071 57.882 58.000 -0.078 0.000 1.104 35 F CB 1.011 39.968 39.000 -0.073 0.000 1.122 35 F HN 0.456 nan 8.300 nan 0.000 0.483 36 Q N 7.156 126.564 119.800 -0.653 0.000 2.294 36 Q HA 0.219 4.534 4.340 -0.042 0.000 0.264 36 Q C -1.442 174.204 176.000 -0.591 0.000 0.992 36 Q CA -0.819 54.737 55.803 -0.412 0.000 0.747 36 Q CB 2.357 30.973 28.738 -0.203 0.000 1.262 36 Q HN 0.731 nan 8.270 nan 0.000 0.452 37 F N 2.685 122.310 119.950 -0.542 0.000 2.495 37 F HA 0.431 4.932 4.527 -0.043 0.000 0.365 37 F C -0.538 175.145 175.800 -0.196 0.000 1.090 37 F CA 0.174 57.952 58.000 -0.370 0.000 1.235 37 F CB 0.505 39.456 39.000 -0.082 0.000 1.119 37 F HN 0.392 nan 8.300 nan 0.000 0.562 38 R N 3.739 123.560 120.500 -1.132 0.000 2.621 38 R HA 0.507 4.822 4.340 -0.042 0.000 0.284 38 R C -0.423 175.128 176.300 -1.248 0.000 0.998 38 R CA -0.765 54.750 56.100 -0.974 0.000 0.895 38 R CB 1.156 31.174 30.300 -0.470 0.000 1.195 38 R HN 0.724 nan 8.270 nan 0.000 0.450 39 K N 1.219 121.104 120.400 -0.859 0.000 2.518 39 K HA 0.406 4.701 4.320 -0.042 0.000 0.276 39 K C 0.978 177.429 176.600 -0.249 0.000 0.974 39 K CA 0.539 56.589 56.287 -0.395 0.000 0.986 39 K CB -0.426 32.017 32.500 -0.095 0.000 0.901 39 K HN 1.271 nan 8.250 nan 0.000 0.497 40 A N -0.027 122.736 122.820 -0.096 0.000 3.021 40 A HA -0.098 4.196 4.320 -0.042 0.000 0.257 40 A C 0.210 177.747 177.584 -0.079 0.000 1.277 40 A CA 1.220 53.223 52.037 -0.057 0.000 1.012 40 A CB -2.415 16.551 19.000 -0.057 0.000 1.147 40 A HN 0.943 nan 8.150 nan 0.000 0.861 41 L N 0.660 121.809 121.223 -0.124 0.000 2.329 41 L HA 0.504 4.818 4.340 -0.042 0.000 0.279 41 L C -0.090 176.795 176.870 0.025 0.000 1.014 41 L CA -1.179 53.606 54.840 -0.092 0.000 0.814 41 L CB 1.337 43.278 42.059 -0.196 0.000 1.257 41 L HN 0.196 nan 8.230 nan 0.000 0.424 42 D N 0.469 120.901 120.400 0.053 0.000 2.360 42 D HA -0.069 4.546 4.640 -0.042 0.000 0.242 42 D C 0.479 176.892 176.300 0.189 0.000 1.184 42 D CA -0.188 53.897 54.000 0.142 0.000 0.930 42 D CB 0.863 41.734 40.800 0.119 0.000 1.161 42 D HN 0.530 nan 8.370 nan 0.000 0.447 43 W N 1.593 122.970 121.300 0.128 0.000 2.302 43 W HA -0.275 4.360 4.660 -0.043 0.000 0.320 43 W C 1.829 178.439 176.519 0.151 0.000 1.241 43 W CA 2.366 59.829 57.345 0.197 0.000 1.264 43 W CB -0.060 29.456 29.460 0.095 0.000 1.154 43 W HN 0.510 nan 8.180 nan 0.000 0.483 44 D N -0.278 120.271 120.400 0.248 0.000 2.264 44 D HA -0.203 4.412 4.640 -0.042 0.000 0.208 44 D C 1.350 177.564 176.300 -0.144 0.000 0.966 44 D CA 1.632 55.637 54.000 0.008 0.000 0.864 44 D CB -1.022 39.877 40.800 0.166 0.000 0.933 44 D HN 0.440 nan 8.370 nan 0.000 0.499 45 E N -0.666 119.474 120.200 -0.100 0.000 2.435 45 E HA 0.029 4.353 4.350 -0.042 0.000 0.195 45 E C 1.322 177.786 176.600 -0.227 0.000 1.029 45 E CA 0.123 56.446 56.400 -0.128 0.000 0.865 45 E CB 0.023 29.676 29.700 -0.079 0.000 0.833 45 E HN 0.309 nan 8.360 nan 0.000 0.510 46 C N 0.816 119.904 119.300 -0.353 0.000 2.562 46 C HA 0.152 4.587 4.460 -0.042 0.000 0.266 46 C C 1.020 175.665 174.990 -0.576 0.000 1.382 46 C CA -0.317 58.347 59.018 -0.590 0.000 1.742 46 C CB -0.930 26.191 27.740 -1.031 0.000 1.812 46 C HN 0.244 nan 8.230 nan 0.000 0.559 47 L N 2.094 123.076 121.223 -0.403 0.000 2.375 47 L HA 0.364 4.679 4.340 -0.042 0.000 0.271 47 L C 0.091 176.899 176.870 -0.104 0.000 1.107 47 L CA 0.353 55.038 54.840 -0.259 0.000 0.806 47 L CB 0.677 42.520 42.059 -0.361 0.000 1.146 47 L HN 0.373 nan 8.230 nan 0.000 0.447 48 E N 2.226 122.439 120.200 0.020 0.000 2.304 48 E HA 0.280 4.604 4.350 -0.042 0.000 0.277 48 E C -1.375 175.289 176.600 0.106 0.000 0.898 48 E CA -1.065 55.370 56.400 0.058 0.000 0.764 48 E CB 1.929 31.625 29.700 -0.007 0.000 1.216 48 E HN 0.319 nan 8.360 nan 0.000 0.419 49 K N 2.871 123.287 120.400 0.026 0.000 2.338 49 K HA 0.117 4.412 4.320 -0.042 0.000 0.290 49 K C 0.678 177.212 176.600 -0.110 0.000 1.069 49 K CA -0.081 56.042 56.287 -0.272 0.000 0.941 49 K CB 0.906 33.220 32.500 -0.309 0.000 1.023 49 K HN 0.567 nan 8.250 nan 0.000 0.477 50 V N 0.935 120.823 119.914 -0.043 0.000 3.660 50 V HA 0.453 4.547 4.120 -0.042 0.000 0.276 50 V C 0.181 176.323 176.094 0.080 0.000 1.317 50 V CA 0.351 62.687 62.300 0.060 0.000 1.097 50 V CB -0.128 31.780 31.823 0.141 0.000 0.863 50 V HN 0.649 nan 8.190 nan 0.000 0.438 51 A N -0.808 122.055 122.820 0.072 0.000 2.590 51 A HA 0.701 4.995 4.320 -0.042 0.000 0.294 51 A C -0.565 177.085 177.584 0.109 0.000 1.046 51 A CA -0.148 51.960 52.037 0.118 0.000 0.684 51 A CB 1.161 20.270 19.000 0.182 0.000 1.279 51 A HN 0.148 nan 8.150 nan 0.000 0.415 52 T N 2.013 116.633 114.554 0.110 0.000 2.841 52 T HA 0.697 5.021 4.350 -0.042 0.000 0.285 52 T C -0.852 173.938 174.700 0.151 0.000 0.991 52 T CA -0.101 62.034 62.100 0.058 0.000 0.966 52 T CB 0.365 69.238 68.868 0.008 0.000 0.962 52 T HN 1.093 nan 8.240 nan 0.000 0.438 53 F N 0.235 120.270 119.950 0.141 0.000 2.593 53 F HA 0.804 5.308 4.527 -0.037 0.000 0.320 53 F C 0.562 176.458 175.800 0.160 0.000 1.060 53 F CA -1.250 56.826 58.000 0.126 0.000 0.940 53 F CB 1.605 40.675 39.000 0.118 0.000 1.268 53 F HN 0.435 nan 8.300 nan 0.000 0.475 54 S N -1.387 114.506 115.700 0.322 0.000 2.911 54 S HA 0.282 4.726 4.470 -0.042 0.000 0.261 54 S C -0.098 174.637 174.600 0.226 0.000 1.021 54 S CA 0.367 58.693 58.200 0.210 0.000 1.222 54 S CB -0.559 62.695 63.200 0.091 0.000 1.171 54 S HN 1.121 nan 8.310 nan 0.000 0.669 55 T N -1.240 113.477 114.554 0.271 0.000 2.906 55 T HA 0.687 5.011 4.350 -0.042 0.000 0.295 55 T C 1.006 175.809 174.700 0.171 0.000 1.075 55 T CA -0.898 61.306 62.100 0.173 0.000 1.005 55 T CB 0.861 69.783 68.868 0.090 0.000 1.136 55 T HN -0.014 nan 8.240 nan 0.000 0.498 56 I N 0.573 121.221 120.570 0.129 0.000 2.208 56 I HA -0.154 3.991 4.170 -0.042 0.000 0.245 56 I C 2.464 178.655 176.117 0.124 0.000 1.097 56 I CA 1.481 62.827 61.300 0.077 0.000 1.363 56 I CB -0.344 37.703 38.000 0.078 0.000 1.051 56 I HN 0.714 nan 8.210 nan 0.000 0.413 57 E N 0.865 121.155 120.200 0.150 0.000 2.077 57 E HA -0.215 4.109 4.350 -0.042 0.000 0.193 57 E C 1.755 178.381 176.600 0.043 0.000 0.989 57 E CA 1.305 57.784 56.400 0.132 0.000 0.800 57 E CB -0.231 29.531 29.700 0.103 0.000 0.746 57 E HN 0.400 nan 8.360 nan 0.000 0.452 58 D N -0.587 119.831 120.400 0.029 0.000 2.224 58 D HA -0.089 4.525 4.640 -0.042 0.000 0.205 58 D C 1.534 177.680 176.300 -0.256 0.000 0.965 58 D CA 0.329 54.320 54.000 -0.015 0.000 0.852 58 D CB -0.226 40.648 40.800 0.124 0.000 0.947 58 D HN 0.125 nan 8.370 nan 0.000 0.494 59 F N 0.123 119.705 119.950 -0.614 0.000 2.069 59 F HA -0.185 4.314 4.527 -0.046 0.000 0.298 59 F C 1.936 177.213 175.800 -0.872 0.000 1.113 59 F CA 1.552 58.746 58.000 -1.343 0.000 1.214 59 F CB -0.795 37.477 39.000 -1.212 0.000 0.978 59 F HN -0.022 nan 8.300 nan 0.000 0.474 60 W N 0.416 121.225 121.300 -0.819 0.000 2.363 60 W HA -0.156 4.497 4.660 -0.011 0.000 0.296 60 W C 2.791 178.929 176.519 -0.635 0.000 1.212 60 W CA 1.013 57.881 57.345 -0.795 0.000 1.260 60 W CB -0.689 28.524 29.460 -0.411 0.000 1.131 60 W HN -0.054 nan 8.180 nan 0.000 0.530 61 S N 0.463 115.994 115.700 -0.282 0.000 2.359 61 S HA -0.218 4.226 4.470 -0.042 0.000 0.224 61 S C 1.852 176.166 174.600 -0.477 0.000 1.035 61 S CA 1.614 59.573 58.200 -0.401 0.000 1.018 61 S CB -0.878 62.192 63.200 -0.217 0.000 0.876 61 S HN 0.044 nan 8.310 nan 0.000 0.448 62 V N 2.207 121.866 119.914 -0.425 0.000 2.252 62 V HA -0.215 3.879 4.120 -0.042 0.000 0.249 62 V C 2.185 178.002 176.094 -0.461 0.000 1.056 62 V CA 1.743 63.794 62.300 -0.417 0.000 1.022 62 V CB -0.706 30.790 31.823 -0.545 0.000 0.641 62 V HN 0.445 nan 8.190 nan 0.000 0.445 63 L N -0.674 120.210 121.223 -0.565 0.000 2.141 63 L HA -0.130 4.184 4.340 -0.042 0.000 0.209 63 L C 2.531 179.274 176.870 -0.211 0.000 1.094 63 L CA 1.690 56.301 54.840 -0.381 0.000 0.763 63 L CB -0.805 41.007 42.059 -0.411 0.000 0.908 63 L HN 0.362 nan 8.230 nan 0.000 0.437 64 T N -2.163 112.225 114.554 -0.276 0.000 2.951 64 T HA -0.105 4.220 4.350 -0.042 0.000 0.268 64 T C 1.414 176.054 174.700 -0.099 0.000 1.073 64 T CA 0.941 62.902 62.100 -0.231 0.000 1.134 64 T CB -0.125 68.540 68.868 -0.339 0.000 0.884 64 T HN 0.301 nan 8.240 nan 0.000 0.479 65 H N 0.912 119.931 119.070 -0.085 0.000 2.586 65 H HA 0.289 4.821 4.556 -0.040 0.000 0.273 65 H C 1.092 176.402 175.328 -0.030 0.000 0.997 65 H CA 0.067 56.083 56.048 -0.054 0.000 1.177 65 H CB -0.029 29.701 29.762 -0.055 0.000 1.471 65 H HN 0.418 nan 8.280 nan 0.000 0.538 66 T N -2.863 111.733 114.554 0.070 0.000 2.926 66 T HA 0.418 4.742 4.350 -0.042 0.000 0.289 66 T C 0.075 174.834 174.700 0.098 0.000 1.054 66 T CA -0.913 61.243 62.100 0.093 0.000 1.015 66 T CB 2.071 71.007 68.868 0.113 0.000 1.167 66 T HN -0.106 nan 8.240 nan 0.000 0.526 67 V N 2.042 122.032 119.914 0.126 0.000 2.673 67 V HA 0.239 4.334 4.120 -0.042 0.000 0.303 67 V C 0.471 176.629 176.094 0.108 0.000 1.046 67 V CA -0.307 62.054 62.300 0.102 0.000 1.126 67 V CB -0.045 31.837 31.823 0.098 0.000 0.934 67 V HN 0.748 nan 8.190 nan 0.000 0.487 68 R N 6.582 127.123 120.500 0.069 0.000 2.543 68 R HA 0.204 4.519 4.340 -0.042 0.000 0.277 68 R C -1.667 174.644 176.300 0.019 0.000 1.074 68 R CA -1.550 54.582 56.100 0.054 0.000 1.076 68 R CB 0.413 30.733 30.300 0.035 0.000 0.993 68 R HN 0.555 nan 8.270 nan 0.000 0.459 69 P HA -0.222 nan 4.420 nan 0.000 0.217 69 P C 1.270 178.561 177.300 -0.016 0.000 1.151 69 P CA 1.973 64.934 63.100 -0.232 0.000 0.849 69 P CB 0.169 31.422 31.700 -0.744 0.000 0.787 70 R N -0.426 120.067 120.500 -0.012 0.000 2.235 70 R HA 0.050 4.365 4.340 -0.042 0.000 0.213 70 R C 1.994 178.309 176.300 0.025 0.000 1.059 70 R CA 1.916 58.034 56.100 0.031 0.000 0.997 70 R CB -1.927 28.388 30.300 0.026 0.000 0.884 70 R HN 0.433 nan 8.270 nan 0.000 0.462 71 E N 0.236 120.450 120.200 0.023 0.000 2.415 71 E HA 0.364 4.689 4.350 -0.042 0.000 0.197 71 E C 0.834 177.436 176.600 0.004 0.000 1.007 71 E CA 0.215 56.621 56.400 0.010 0.000 0.890 71 E CB -0.081 29.629 29.700 0.017 0.000 0.891 71 E HN 0.722 nan 8.360 nan 0.000 0.496 72 I N 1.910 122.502 120.570 0.037 0.000 2.692 72 I HA 0.389 4.534 4.170 -0.042 0.000 0.284 72 I C 1.231 177.323 176.117 -0.041 0.000 1.159 72 I CA 0.090 61.415 61.300 0.042 0.000 1.423 72 I CB 1.129 39.204 38.000 0.125 0.000 1.380 72 I HN 0.319 nan 8.210 nan 0.000 0.580 73 T N 4.885 119.413 114.554 -0.042 0.000 2.913 73 T HA 0.284 4.608 4.350 -0.042 0.000 0.297 73 T C -0.083 174.594 174.700 -0.039 0.000 1.029 73 T CA -0.283 61.755 62.100 -0.104 0.000 1.104 73 T CB 0.104 68.956 68.868 -0.028 0.000 0.964 73 T HN 0.229 nan 8.240 nan 0.000 0.532 74 Y N 1.006 121.328 120.300 0.037 0.000 2.805 74 Y HA 0.305 4.830 4.550 -0.042 0.000 0.337 74 Y C 1.851 177.772 175.900 0.035 0.000 1.252 74 Y CA 0.757 58.868 58.100 0.017 0.000 1.515 74 Y CB 0.119 38.588 38.460 0.016 0.000 1.305 74 Y HN 1.064 nan 8.280 nan 0.000 0.600 75 G N 0.009 108.930 108.800 0.202 0.000 2.184 75 G HA2 -0.264 3.671 3.960 -0.042 0.000 0.264 75 G HA3 -0.264 3.671 3.960 -0.042 0.000 0.264 75 G C 0.184 175.229 174.900 0.242 0.000 0.975 75 G CA 0.307 45.514 45.100 0.178 0.000 0.642 75 G HN 0.855 nan 8.290 nan 0.000 0.536 76 K N 0.537 121.045 120.400 0.180 0.000 2.263 76 K HA 0.659 4.954 4.320 -0.042 0.000 0.272 76 K C -0.377 176.316 176.600 0.153 0.000 1.033 76 K CA -0.122 56.283 56.287 0.196 0.000 0.884 76 K CB 0.822 33.395 32.500 0.121 0.000 1.107 76 K HN 0.237 nan 8.250 nan 0.000 0.460 77 D N 0.919 121.468 120.400 0.248 0.000 2.299 77 D HA 0.584 5.198 4.640 -0.042 0.000 0.243 77 D C -0.359 176.038 176.300 0.161 0.000 0.982 77 D CA -0.468 53.599 54.000 0.113 0.000 0.924 77 D CB 1.560 42.421 40.800 0.102 0.000 1.238 77 D HN 0.439 nan 8.370 nan 0.000 0.484 78 L N 1.418 122.628 121.223 -0.021 0.000 2.333 78 L HA 0.443 4.757 4.340 -0.042 0.000 0.280 78 L C -1.053 175.814 176.870 -0.005 0.000 1.004 78 L CA -0.851 53.986 54.840 -0.005 0.000 0.820 78 L CB 0.897 42.881 42.059 -0.126 0.000 1.247 78 L HN 0.238 nan 8.230 nan 0.000 0.416 79 Y N 3.649 123.997 120.300 0.081 0.000 2.350 79 Y HA 0.540 5.064 4.550 -0.042 0.000 0.338 79 Y C 0.005 176.122 175.900 0.361 0.000 0.961 79 Y CA -0.533 57.724 58.100 0.262 0.000 1.100 79 Y CB 2.295 40.807 38.460 0.088 0.000 1.179 79 Y HN 0.476 nan 8.280 nan 0.000 0.454 80 M N 5.750 125.693 119.600 0.573 0.000 2.085 80 M HA 0.510 4.965 4.480 -0.042 0.000 0.309 80 M C -2.229 174.393 176.300 0.537 0.000 0.947 80 M CA -0.248 55.374 55.300 0.537 0.000 0.918 80 M CB 0.743 33.548 32.600 0.343 0.000 1.504 80 M HN 0.669 nan 8.290 nan 0.000 0.420 81 F N 2.590 122.862 119.950 0.537 0.000 2.577 81 F HA 0.480 4.982 4.527 -0.042 0.000 0.318 81 F C 0.038 176.031 175.800 0.321 0.000 1.065 81 F CA -0.884 57.383 58.000 0.444 0.000 0.929 81 F CB 1.944 41.073 39.000 0.215 0.000 1.237 81 F HN 0.400 nan 8.300 nan 0.000 0.468 82 K N 0.932 121.337 120.400 0.009 0.000 2.489 82 K HA 0.036 4.330 4.320 -0.042 0.000 0.278 82 K C 0.911 177.456 176.600 -0.092 0.000 1.000 82 K CA 0.062 56.060 56.287 -0.482 0.000 1.012 82 K CB 0.597 32.740 32.500 -0.594 0.000 0.903 82 K HN 0.634 nan 8.250 nan 0.000 0.485 83 S N 2.174 117.788 115.700 -0.143 0.000 2.402 83 S HA -0.145 4.299 4.470 -0.042 0.000 0.233 83 S C 0.799 175.421 174.600 0.036 0.000 1.030 83 S CA 1.386 59.583 58.200 -0.004 0.000 1.003 83 S CB -0.085 63.079 63.200 -0.060 0.000 0.813 83 S HN 0.555 nan 8.310 nan 0.000 0.477 84 D N 0.473 120.869 120.400 -0.006 0.000 2.349 84 D HA 0.185 4.800 4.640 -0.042 0.000 0.224 84 D C 0.034 176.363 176.300 0.048 0.000 1.029 84 D CA 0.296 54.306 54.000 0.017 0.000 0.879 84 D CB 0.030 40.826 40.800 -0.007 0.000 0.906 84 D HN 0.374 nan 8.370 nan 0.000 0.528 85 I N 1.169 121.789 120.570 0.085 0.000 2.330 85 I HA 0.189 4.334 4.170 -0.042 0.000 0.289 85 I C 0.261 176.416 176.117 0.064 0.000 1.001 85 I CA -0.532 60.842 61.300 0.124 0.000 1.193 85 I CB 1.201 39.346 38.000 0.241 0.000 1.345 85 I HN -0.334 nan 8.210 nan 0.000 0.461 86 M N 8.283 127.866 119.600 -0.028 0.000 2.245 86 M HA 0.165 4.620 4.480 -0.042 0.000 0.344 86 M C -1.919 174.085 176.300 -0.493 0.000 1.170 86 M CA -1.163 54.014 55.300 -0.205 0.000 1.135 86 M CB 0.440 32.966 32.600 -0.123 0.000 1.574 86 M HN 0.264 nan 8.290 nan 0.000 0.452 87 P HA 0.099 nan 4.420 nan 0.000 0.220 87 P C -1.548 175.250 177.300 -0.837 0.000 1.806 87 P CA 0.132 62.325 63.100 -1.512 0.000 0.976 87 P CB -0.714 29.993 31.700 -1.656 0.000 1.952 88 K N -1.042 119.146 120.400 -0.352 0.000 2.551 88 K HA 0.276 4.570 4.320 -0.042 0.000 0.269 88 K C 0.020 176.787 176.600 0.278 0.000 0.949 88 K CA -0.959 55.315 56.287 -0.023 0.000 0.849 88 K CB 0.447 32.964 32.500 0.028 0.000 1.411 88 K HN -0.211 nan 8.250 nan 0.000 0.432 89 W N 1.395 122.829 121.300 0.224 0.000 2.364 89 W HA -0.091 4.544 4.660 -0.042 0.000 0.281 89 W C 0.979 177.523 176.519 0.042 0.000 1.219 89 W CA 1.155 58.543 57.345 0.072 0.000 1.220 89 W CB -0.718 28.677 29.460 -0.110 0.000 1.127 89 W HN 0.808 nan 8.180 nan 0.000 0.556 90 E N -0.152 120.196 120.200 0.247 0.000 2.274 90 E HA -0.104 4.221 4.350 -0.042 0.000 0.194 90 E C 0.765 177.436 176.600 0.119 0.000 0.996 90 E CA 0.478 56.969 56.400 0.151 0.000 0.840 90 E CB -0.409 29.357 29.700 0.110 0.000 0.772 90 E HN 0.032 nan 8.360 nan 0.000 0.491 91 D N 0.148 120.627 120.400 0.132 0.000 2.488 91 D HA -0.056 4.559 4.640 -0.042 0.000 0.238 91 D C -1.651 174.720 176.300 0.117 0.000 1.138 91 D CA -1.320 52.747 54.000 0.111 0.000 0.873 91 D CB 1.177 42.046 40.800 0.114 0.000 1.183 91 D HN -0.125 nan 8.370 nan 0.000 0.458 92 P HA -0.162 nan 4.420 nan 0.000 0.216 92 P C 1.011 178.365 177.300 0.089 0.000 1.153 92 P CA 1.304 64.448 63.100 0.073 0.000 0.858 92 P CB 0.266 31.998 31.700 0.054 0.000 0.789 93 K N -1.213 119.254 120.400 0.112 0.000 2.439 93 K HA 0.023 4.317 4.320 -0.042 0.000 0.197 93 K C 1.129 177.843 176.600 0.191 0.000 1.041 93 K CA 0.771 57.139 56.287 0.134 0.000 0.970 93 K CB -0.449 32.134 32.500 0.138 0.000 0.773 93 K HN 0.231 nan 8.250 nan 0.000 0.479 94 N N 0.611 119.444 118.700 0.222 0.000 2.407 94 N HA -0.065 4.649 4.740 -0.042 0.000 0.182 94 N C 1.506 177.105 175.510 0.149 0.000 1.079 94 N CA 0.410 53.631 53.050 0.285 0.000 0.882 94 N CB 0.340 39.121 38.487 0.490 0.000 1.106 94 N HN 0.429 nan 8.380 nan 0.000 0.461 95 E N 0.837 121.103 120.200 0.110 0.000 2.153 95 E HA -0.117 4.208 4.350 -0.042 0.000 0.194 95 E C 0.385 176.965 176.600 -0.034 0.000 0.988 95 E CA 1.201 57.623 56.400 0.038 0.000 0.811 95 E CB -0.481 29.244 29.700 0.041 0.000 0.746 95 E HN 0.314 nan 8.360 nan 0.000 0.466 96 N N 0.583 119.278 118.700 -0.008 0.000 2.251 96 N HA 0.157 4.871 4.740 -0.042 0.000 0.217 96 N C 0.189 175.686 175.510 -0.022 0.000 1.124 96 N CA -0.075 52.958 53.050 -0.029 0.000 0.843 96 N CB 1.115 39.599 38.487 -0.006 0.000 1.024 96 N HN 0.227 nan 8.380 nan 0.000 0.501 97 G N -0.536 108.245 108.800 -0.032 0.000 2.782 97 G HA2 0.779 4.713 3.960 -0.042 0.000 0.201 97 G HA3 0.779 4.713 3.960 -0.042 0.000 0.201 97 G C -0.206 174.609 174.900 -0.141 0.000 1.374 97 G CA -0.413 44.686 45.100 -0.002 0.000 1.039 97 G HN 0.183 nan 8.290 nan 0.000 0.576 98 G N -1.504 107.182 108.800 -0.190 0.000 2.523 98 G HA2 0.575 4.510 3.960 -0.042 0.000 0.291 98 G HA3 0.575 4.510 3.960 -0.042 0.000 0.291 98 G C -1.337 173.207 174.900 -0.594 0.000 1.450 98 G CA -0.790 43.920 45.100 -0.651 0.000 0.790 98 G HN 0.872 nan 8.290 nan 0.000 0.496 99 R N -1.090 118.921 120.500 -0.815 0.000 2.740 99 R HA 0.627 4.942 4.340 -0.042 0.000 0.282 99 R C -1.508 174.670 176.300 -0.203 0.000 0.969 99 R CA -1.120 54.807 56.100 -0.290 0.000 0.918 99 R CB 1.925 32.115 30.300 -0.182 0.000 1.175 99 R HN 0.465 nan 8.270 nan 0.000 0.464 100 W N 3.288 124.764 121.300 0.294 0.000 2.345 100 W HA 0.285 4.920 4.660 -0.041 0.000 0.308 100 W C -0.420 176.251 176.519 0.254 0.000 1.273 100 W CA -0.680 56.865 57.345 0.333 0.000 1.243 100 W CB 1.237 30.904 29.460 0.346 0.000 1.260 100 W HN 0.370 nan 8.180 nan 0.000 0.509 101 L N 6.360 127.880 121.223 0.495 0.000 2.282 101 L HA 0.598 4.912 4.340 -0.042 0.000 0.288 101 L C -0.785 176.324 176.870 0.399 0.000 1.033 101 L CA -0.560 54.511 54.840 0.384 0.000 0.807 101 L CB 0.612 42.843 42.059 0.288 0.000 1.209 101 L HN 0.294 nan 8.230 nan 0.000 0.423 102 I N 5.123 125.887 120.570 0.324 0.000 2.355 102 I HA 0.361 4.506 4.170 -0.042 0.000 0.288 102 I C -0.496 175.767 176.117 0.243 0.000 0.999 102 I CA -0.515 60.948 61.300 0.271 0.000 1.163 102 I CB 1.210 39.358 38.000 0.247 0.000 1.316 102 I HN 0.538 nan 8.210 nan 0.000 0.454 103 N N 6.176 125.017 118.700 0.235 0.000 2.420 103 N HA 0.217 4.931 4.740 -0.042 0.000 0.249 103 N C -0.404 175.208 175.510 0.170 0.000 1.033 103 N CA -0.280 52.885 53.050 0.192 0.000 0.944 103 N CB 1.737 40.343 38.487 0.198 0.000 1.113 103 N HN 0.221 nan 8.380 nan 0.000 0.502 104 V N 2.129 122.144 119.914 0.168 0.000 2.655 104 V HA 0.086 4.180 4.120 -0.042 0.000 0.300 104 V C 1.196 177.371 176.094 0.135 0.000 1.044 104 V CA -0.108 62.294 62.300 0.171 0.000 1.095 104 V CB 0.629 32.580 31.823 0.212 0.000 0.952 104 V HN 0.695 nan 8.190 nan 0.000 0.485 105 T N 1.938 116.566 114.554 0.123 0.000 2.944 105 T HA 0.610 4.935 4.350 -0.042 0.000 0.284 105 T C 1.206 175.962 174.700 0.093 0.000 1.010 105 T CA -0.129 62.029 62.100 0.097 0.000 1.025 105 T CB 1.782 70.699 68.868 0.082 0.000 1.079 105 T HN 0.740 nan 8.240 nan 0.000 0.516 106 A N 1.371 124.237 122.820 0.077 0.000 1.978 106 A HA -0.129 4.165 4.320 -0.042 0.000 0.220 106 A C 2.377 180.000 177.584 0.064 0.000 1.170 106 A CA 1.858 53.938 52.037 0.072 0.000 0.636 106 A CB -0.912 18.123 19.000 0.059 0.000 0.810 106 A HN 0.990 nan 8.150 nan 0.000 0.448 107 R N -0.323 120.209 120.500 0.054 0.000 2.235 107 R HA 0.026 4.340 4.340 -0.042 0.000 0.213 107 R C 0.412 176.734 176.300 0.037 0.000 1.059 107 R CA 0.520 56.642 56.100 0.037 0.000 0.997 107 R CB -0.222 30.093 30.300 0.025 0.000 0.884 107 R HN 0.560 nan 8.270 nan 0.000 0.462 108 Q N 1.496 121.335 119.800 0.065 0.000 2.261 108 Q HA 0.068 4.383 4.340 -0.042 0.000 0.252 108 Q C -1.179 174.880 176.000 0.097 0.000 0.915 108 Q CA -0.598 55.254 55.803 0.082 0.000 0.915 108 Q CB 1.501 30.314 28.738 0.124 0.000 1.204 108 Q HN 0.074 nan 8.270 nan 0.000 0.421 109 D N 1.522 121.978 120.400 0.092 0.000 2.317 109 D HA 0.044 4.659 4.640 -0.042 0.000 0.252 109 D C 0.765 177.167 176.300 0.170 0.000 1.174 109 D CA -0.320 53.748 54.000 0.114 0.000 0.866 109 D CB 1.389 42.244 40.800 0.092 0.000 1.127 109 D HN 0.366 nan 8.370 nan 0.000 0.467 110 V N 1.258 121.238 119.914 0.109 0.000 2.719 110 V HA -0.050 4.045 4.120 -0.042 0.000 0.252 110 V C 1.361 177.426 176.094 -0.049 0.000 1.065 110 V CA 0.942 63.256 62.300 0.023 0.000 1.086 110 V CB -0.309 31.490 31.823 -0.038 0.000 0.700 110 V HN 0.316 nan 8.190 nan 0.000 0.467 111 D N 0.742 121.157 120.400 0.024 0.000 2.084 111 D HA -0.170 4.445 4.640 -0.042 0.000 0.194 111 D C 1.804 178.190 176.300 0.144 0.000 0.990 111 D CA 1.926 55.970 54.000 0.073 0.000 0.826 111 D CB -0.470 40.378 40.800 0.081 0.000 0.971 111 D HN 0.541 nan 8.370 nan 0.000 0.453 112 F N 1.441 121.415 119.950 0.040 0.000 2.065 112 F HA -0.199 4.300 4.527 -0.047 0.000 0.298 112 F C 2.186 178.025 175.800 0.065 0.000 1.112 112 F CA 1.350 59.377 58.000 0.047 0.000 1.212 112 F CB -0.372 38.647 39.000 0.032 0.000 0.975 112 F HN -0.102 nan 8.300 nan 0.000 0.476 113 L N -0.757 120.551 121.223 0.141 0.000 1.989 113 L HA -0.298 4.016 4.340 -0.042 0.000 0.211 113 L C 2.591 179.495 176.870 0.056 0.000 1.071 113 L CA 1.974 56.855 54.840 0.068 0.000 0.749 113 L CB -1.136 41.044 42.059 0.201 0.000 0.890 113 L HN 0.494 nan 8.230 nan 0.000 0.431 114 W N 1.496 122.705 121.300 -0.152 0.000 2.354 114 W HA -0.249 4.386 4.660 -0.043 0.000 0.315 114 W C 2.224 178.682 176.519 -0.101 0.000 1.206 114 W CA 1.518 58.778 57.345 -0.141 0.000 1.290 114 W CB -0.027 29.289 29.460 -0.240 0.000 1.152 114 W HN 0.277 nan 8.180 nan 0.000 0.489 115 D N 0.320 120.700 120.400 -0.034 0.000 2.104 115 D HA -0.209 4.406 4.640 -0.042 0.000 0.194 115 D C 1.942 178.122 176.300 -0.201 0.000 0.994 115 D CA 1.554 55.497 54.000 -0.094 0.000 0.830 115 D CB -0.689 40.138 40.800 0.045 0.000 0.959 115 D HN 0.150 nan 8.370 nan 0.000 0.452 116 E N 0.280 120.279 120.200 -0.336 0.000 2.085 116 E HA -0.144 4.180 4.350 -0.042 0.000 0.194 116 E C 2.208 178.616 176.600 -0.320 0.000 0.994 116 E CA 0.242 56.406 56.400 -0.393 0.000 0.801 116 E CB -0.436 28.876 29.700 -0.646 0.000 0.743 116 E HN 0.216 nan 8.360 nan 0.000 0.453 117 L N 0.867 121.924 121.223 -0.277 0.000 1.994 117 L HA -0.140 4.174 4.340 -0.042 0.000 0.208 117 L C 2.331 178.972 176.870 -0.382 0.000 1.071 117 L CA 1.505 56.196 54.840 -0.247 0.000 0.745 117 L CB -0.693 41.297 42.059 -0.115 0.000 0.892 117 L HN 0.078 nan 8.230 nan 0.000 0.431 118 L N -1.693 119.216 121.223 -0.523 0.000 2.083 118 L HA -0.244 4.070 4.340 -0.042 0.000 0.209 118 L C 2.615 179.081 176.870 -0.673 0.000 1.083 118 L CA 1.426 55.893 54.840 -0.621 0.000 0.752 118 L CB -0.629 41.080 42.059 -0.584 0.000 0.899 118 L HN 0.348 nan 8.230 nan 0.000 0.433 119 M N -0.377 118.909 119.600 -0.523 0.000 2.080 119 M HA -0.253 4.202 4.480 -0.042 0.000 0.260 119 M C 2.374 178.375 176.300 -0.498 0.000 1.068 119 M CA 1.720 56.703 55.300 -0.527 0.000 1.109 119 M CB -0.417 32.020 32.600 -0.273 0.000 1.342 119 M HN 0.247 nan 8.290 nan 0.000 0.405 120 L N 0.605 121.553 121.223 -0.459 0.000 1.989 120 L HA -0.190 4.125 4.340 -0.042 0.000 0.211 120 L C 2.054 178.593 176.870 -0.552 0.000 1.071 120 L CA 1.917 56.428 54.840 -0.547 0.000 0.749 120 L CB -0.802 40.917 42.059 -0.565 0.000 0.890 120 L HN 0.141 nan 8.230 nan 0.000 0.431 121 L N -0.520 120.460 121.223 -0.405 0.000 1.988 121 L HA -0.161 4.153 4.340 -0.042 0.000 0.207 121 L C 2.441 179.140 176.870 -0.285 0.000 1.071 121 L CA 2.253 56.967 54.840 -0.210 0.000 0.744 121 L CB -0.923 40.921 42.059 -0.357 0.000 0.893 121 L HN 0.529 nan 8.230 nan 0.000 0.433 122 I N -2.878 117.286 120.570 -0.677 0.000 2.315 122 I HA 0.003 4.147 4.170 -0.042 0.000 0.248 122 I C 2.128 178.083 176.117 -0.270 0.000 1.117 122 I CA 1.732 62.665 61.300 -0.612 0.000 1.404 122 I CB -1.374 35.987 38.000 -1.065 0.000 1.071 122 I HN 0.084 nan 8.210 nan 0.000 0.419 123 G N -0.171 108.414 108.800 -0.358 0.000 2.744 123 G HA2 -0.091 3.843 3.960 -0.042 0.000 0.211 123 G HA3 -0.091 3.843 3.960 -0.042 0.000 0.211 123 G C 0.957 175.780 174.900 -0.129 0.000 1.143 123 G CA 0.495 45.459 45.100 -0.227 0.000 0.788 123 G HN 0.568 nan 8.290 nan 0.000 0.534 124 S N -0.209 115.439 115.700 -0.086 0.000 3.550 124 S HA -0.229 4.216 4.470 -0.042 0.000 0.372 124 S C 0.278 174.794 174.600 -0.141 0.000 0.966 124 S CA 0.776 59.004 58.200 0.047 0.000 1.229 124 S CB -1.465 61.861 63.200 0.211 0.000 0.917 124 S HN 0.437 nan 8.310 nan 0.000 0.496 125 D N 1.131 121.236 120.400 -0.492 0.000 3.060 125 D HA 0.371 4.986 4.640 -0.042 0.000 0.245 125 D C -0.040 175.972 176.300 -0.480 0.000 1.274 125 D CA -0.226 53.530 54.000 -0.405 0.000 0.864 125 D CB -0.123 40.455 40.800 -0.371 0.000 1.073 125 D HN 0.580 nan 8.370 nan 0.000 0.473 126 W N -0.000 121.290 121.300 -0.016 0.000 2.448 126 W HA 0.309 4.946 4.660 -0.038 0.000 0.339 126 W C 1.452 177.965 176.519 -0.008 0.000 1.124 126 W CA -1.006 56.332 57.345 -0.011 0.000 1.262 126 W CB 0.754 30.217 29.460 0.005 0.000 1.251 126 W HN -0.130 nan 8.180 nan 0.000 0.597 127 D N 0.317 120.847 120.400 0.217 0.000 2.178 127 D HA -0.094 4.521 4.640 -0.042 0.000 0.201 127 D C 0.964 177.329 176.300 0.109 0.000 0.980 127 D CA 1.445 55.515 54.000 0.117 0.000 0.842 127 D CB -0.093 40.756 40.800 0.082 0.000 0.948 127 D HN 0.360 nan 8.370 nan 0.000 0.472 128 T N -2.421 112.212 114.554 0.131 0.000 2.907 128 T HA 0.280 4.605 4.350 -0.042 0.000 0.292 128 T C 0.457 175.207 174.700 0.083 0.000 1.043 128 T CA -0.908 61.241 62.100 0.081 0.000 1.003 128 T CB 2.441 71.335 68.868 0.044 0.000 1.084 128 T HN -0.367 nan 8.240 nan 0.000 0.483 129 D N 0.716 121.149 120.400 0.056 0.000 2.123 129 D HA -0.102 4.513 4.640 -0.042 0.000 0.196 129 D C 1.737 178.043 176.300 0.009 0.000 0.992 129 D CA 1.377 55.404 54.000 0.045 0.000 0.833 129 D CB -0.106 40.713 40.800 0.032 0.000 0.954 129 D HN 0.805 nan 8.370 nan 0.000 0.455 130 E N 1.072 121.267 120.200 -0.008 0.000 2.110 130 E HA -0.174 4.150 4.350 -0.042 0.000 0.193 130 E C 1.753 178.299 176.600 -0.089 0.000 0.988 130 E CA 1.111 57.489 56.400 -0.037 0.000 0.804 130 E CB -0.042 29.640 29.700 -0.030 0.000 0.745 130 E HN 0.339 nan 8.360 nan 0.000 0.458 131 E N -0.175 119.955 120.200 -0.116 0.000 2.077 131 E HA -0.211 4.113 4.350 -0.042 0.000 0.193 131 E C 1.729 178.042 176.600 -0.478 0.000 0.989 131 E CA 1.334 57.560 56.400 -0.290 0.000 0.800 131 E CB -0.158 29.396 29.700 -0.244 0.000 0.746 131 E HN 0.387 nan 8.360 nan 0.000 0.452 132 D N 0.351 120.581 120.400 -0.282 0.000 2.144 132 D HA -0.127 4.488 4.640 -0.042 0.000 0.200 132 D C 1.883 178.124 176.300 -0.099 0.000 0.978 132 D CA 0.904 54.807 54.000 -0.162 0.000 0.833 132 D CB 0.165 41.033 40.800 0.114 0.000 0.961 132 D HN -0.035 nan 8.370 nan 0.000 0.470 133 R N -0.325 120.130 120.500 -0.076 0.000 2.159 133 R HA -0.108 4.206 4.340 -0.042 0.000 0.237 133 R C 2.184 178.453 176.300 -0.051 0.000 1.131 133 R CA 0.937 57.008 56.100 -0.048 0.000 0.982 133 R CB -0.100 30.180 30.300 -0.033 0.000 0.868 133 R HN 0.328 nan 8.270 nan 0.000 0.453 134 Q N 0.224 119.967 119.800 -0.096 0.000 2.230 134 Q HA 0.003 4.317 4.340 -0.042 0.000 0.202 134 Q C 0.547 176.538 176.000 -0.016 0.000 0.963 134 Q CA 0.589 56.355 55.803 -0.061 0.000 0.866 134 Q CB 0.156 28.828 28.738 -0.109 0.000 0.931 134 Q HN 0.214 nan 8.270 nan 0.000 0.452 135 I N 0.700 121.235 120.570 -0.059 0.000 2.598 135 I HA -0.125 4.019 4.170 -0.042 0.000 0.284 135 I C 1.209 177.390 176.117 0.105 0.000 1.140 135 I CA 0.095 61.420 61.300 0.042 0.000 1.420 135 I CB 0.364 38.426 38.000 0.103 0.000 1.387 135 I HN 0.128 nan 8.210 nan 0.000 0.553 136 C N 4.518 123.913 119.300 0.158 0.000 2.480 136 C HA 0.558 4.992 4.460 -0.042 0.000 0.304 136 C C 1.199 176.145 174.990 -0.073 0.000 1.399 136 C CA 0.533 59.647 59.018 0.159 0.000 1.900 136 C CB 0.243 28.216 27.740 0.388 0.000 2.194 136 C HN 0.968 nan 8.230 nan 0.000 0.550 137 G N -0.799 107.760 108.800 -0.402 0.000 2.428 137 G HA2 0.602 4.537 3.960 -0.042 0.000 0.304 137 G HA3 0.602 4.537 3.960 -0.042 0.000 0.304 137 G C -2.152 172.424 174.900 -0.541 0.000 1.303 137 G CA 0.341 44.968 45.100 -0.788 0.000 0.825 137 G HN 0.628 nan 8.290 nan 0.000 0.484 138 A N -1.218 121.374 122.820 -0.380 0.000 2.413 138 A HA 0.901 5.195 4.320 -0.042 0.000 0.307 138 A C -1.135 176.563 177.584 0.190 0.000 1.087 138 A CA -0.688 51.350 52.037 0.001 0.000 0.750 138 A CB 2.098 21.107 19.000 0.015 0.000 1.296 138 A HN 1.647 nan 8.150 nan 0.000 0.423 139 V N 1.128 121.205 119.914 0.273 0.000 2.623 139 V HA 0.484 4.579 4.120 -0.042 0.000 0.304 139 V C -1.320 174.810 176.094 0.060 0.000 1.054 139 V CA -0.323 61.974 62.300 -0.005 0.000 0.882 139 V CB 1.509 33.121 31.823 -0.351 0.000 1.002 139 V HN 0.821 nan 8.190 nan 0.000 0.424 140 F N 4.068 123.710 119.950 -0.512 0.000 2.411 140 F HA 0.617 5.120 4.527 -0.039 0.000 0.352 140 F C 0.084 175.674 175.800 -0.351 0.000 1.123 140 F CA -0.304 57.346 58.000 -0.583 0.000 1.044 140 F CB 1.582 39.818 39.000 -1.273 0.000 1.135 140 F HN 0.538 nan 8.300 nan 0.000 0.461 141 Q N 8.384 127.633 119.800 -0.919 0.000 2.464 141 Q HA 0.322 4.637 4.340 -0.042 0.000 0.256 141 Q C -2.592 172.939 176.000 -0.781 0.000 1.020 141 Q CA -2.212 53.189 55.803 -0.669 0.000 0.716 141 Q CB 1.866 30.429 28.738 -0.292 0.000 1.230 141 Q HN 0.369 nan 8.270 nan 0.000 0.494 142 P HA 0.197 nan 4.420 nan 0.000 0.282 142 P C -0.773 176.542 177.300 0.024 0.000 1.262 142 P CA -0.349 62.559 63.100 -0.321 0.000 0.773 142 P CB 0.885 32.523 31.700 -0.104 0.000 0.879 143 R N 1.774 122.288 120.500 0.024 0.000 2.621 143 R HA 0.227 4.541 4.340 -0.042 0.000 0.284 143 R C 1.420 177.458 176.300 -0.436 0.000 0.998 143 R CA -0.563 55.444 56.100 -0.155 0.000 0.895 143 R CB 1.585 31.807 30.300 -0.129 0.000 1.195 143 R HN 0.519 nan 8.270 nan 0.000 0.450 144 S N 1.166 116.265 115.700 -1.002 0.000 2.383 144 S HA -0.231 4.213 4.470 -0.042 0.000 0.229 144 S C 2.000 176.400 174.600 -0.333 0.000 1.030 144 S CA 1.533 59.186 58.200 -0.912 0.000 1.002 144 S CB -0.243 62.471 63.200 -0.811 0.000 0.829 144 S HN 0.727 nan 8.310 nan 0.000 0.467 145 R N 1.570 121.928 120.500 -0.236 0.000 2.280 145 R HA 0.484 4.798 4.340 -0.042 0.000 0.207 145 R C 1.247 177.508 176.300 -0.066 0.000 1.043 145 R CA 0.962 56.991 56.100 -0.119 0.000 1.006 145 R CB -1.487 28.755 30.300 -0.096 0.000 0.885 145 R HN 1.532 nan 8.270 nan 0.000 0.467 146 G N -0.694 108.068 108.800 -0.063 0.000 2.677 146 G HA2 0.206 4.140 3.960 -0.042 0.000 0.321 146 G HA3 0.206 4.140 3.960 -0.042 0.000 0.321 146 G C -0.581 174.321 174.900 0.003 0.000 1.449 146 G CA -0.246 44.854 45.100 0.000 0.000 1.064 146 G HN 0.420 nan 8.290 nan 0.000 0.627 147 S N 0.948 116.673 115.700 0.042 0.000 2.603 147 S HA 0.646 5.090 4.470 -0.042 0.000 0.268 147 S C 0.389 175.013 174.600 0.041 0.000 1.317 147 S CA -0.191 58.014 58.200 0.008 0.000 1.012 147 S CB 1.189 64.434 63.200 0.075 0.000 0.926 147 S HN 0.630 nan 8.310 nan 0.000 0.539 148 K N 0.851 121.234 120.400 -0.028 0.000 2.427 148 K HA 0.578 4.873 4.320 -0.042 0.000 0.252 148 K C -1.664 175.008 176.600 0.121 0.000 0.931 148 K CA -0.634 55.693 56.287 0.066 0.000 0.793 148 K CB 1.529 34.057 32.500 0.046 0.000 1.211 148 K HN 0.222 nan 8.250 nan 0.000 0.426 149 L N 1.137 122.510 121.223 0.250 0.000 2.346 149 L HA 0.533 4.848 4.340 -0.042 0.000 0.274 149 L C -0.655 176.412 176.870 0.327 0.000 1.007 149 L CA -0.173 54.869 54.840 0.336 0.000 0.818 149 L CB 2.225 44.532 42.059 0.413 0.000 1.284 149 L HN 0.581 nan 8.230 nan 0.000 0.424 150 S N 0.754 116.672 115.700 0.364 0.000 2.549 150 S HA 0.775 5.219 4.470 -0.042 0.000 0.280 150 S C -1.186 173.688 174.600 0.455 0.000 1.109 150 S CA -0.650 57.806 58.200 0.427 0.000 0.905 150 S CB 2.307 65.804 63.200 0.496 0.000 1.081 150 S HN 0.195 nan 8.310 nan 0.000 0.477 151 V N 2.450 122.669 119.914 0.508 0.000 2.409 151 V HA 0.424 4.519 4.120 -0.042 0.000 0.291 151 V C -1.260 175.193 176.094 0.598 0.000 1.020 151 V CA -0.620 61.967 62.300 0.479 0.000 0.848 151 V CB 1.037 33.127 31.823 0.444 0.000 0.990 151 V HN 0.854 nan 8.190 nan 0.000 0.430 152 W N 5.493 126.906 121.300 0.188 0.000 2.351 152 W HA 0.688 5.323 4.660 -0.042 0.000 0.311 152 W C -0.184 176.452 176.519 0.195 0.000 1.168 152 W CA -0.762 56.713 57.345 0.217 0.000 1.200 152 W CB 0.721 30.372 29.460 0.319 0.000 1.221 152 W HN 0.309 nan 8.180 nan 0.000 0.519 153 L N 1.836 123.291 121.223 0.387 0.000 2.319 153 L HA 0.356 4.671 4.340 -0.042 0.000 0.267 153 L C 1.290 178.303 176.870 0.237 0.000 1.011 153 L CA -0.678 54.336 54.840 0.289 0.000 0.818 153 L CB 1.807 44.054 42.059 0.313 0.000 1.316 153 L HN 0.366 nan 8.230 nan 0.000 0.432 154 T N -0.629 114.027 114.554 0.169 0.000 2.985 154 T HA -0.014 4.311 4.350 -0.042 0.000 0.266 154 T C 0.745 175.509 174.700 0.107 0.000 1.076 154 T CA 0.963 63.146 62.100 0.139 0.000 1.135 154 T CB 0.073 69.001 68.868 0.099 0.000 0.890 154 T HN 0.715 nan 8.240 nan 0.000 0.480 155 S N 0.596 116.361 115.700 0.109 0.000 2.677 155 S HA 0.525 4.970 4.470 -0.042 0.000 0.304 155 S C -0.305 174.401 174.600 0.177 0.000 1.108 155 S CA -0.381 57.875 58.200 0.094 0.000 0.944 155 S CB 1.880 65.112 63.200 0.053 0.000 1.127 155 S HN 0.281 nan 8.310 nan 0.000 0.511 156 D N -1.116 119.375 120.400 0.153 0.000 2.469 156 D HA 0.126 4.741 4.640 -0.042 0.000 0.215 156 D C 0.402 176.829 176.300 0.212 0.000 1.154 156 D CA -0.168 54.002 54.000 0.284 0.000 0.832 156 D CB -0.420 40.447 40.800 0.111 0.000 1.008 156 D HN 0.554 nan 8.370 nan 0.000 0.506 157 N N -0.382 118.391 118.700 0.122 0.000 2.116 157 N HA -0.022 4.692 4.740 -0.042 0.000 0.230 157 N C -0.278 175.269 175.510 0.062 0.000 1.326 157 N CA -0.145 52.972 53.050 0.112 0.000 0.867 157 N CB -0.085 38.438 38.487 0.061 0.000 1.174 157 N HN -0.090 nan 8.380 nan 0.000 0.506 158 E N 1.499 121.703 120.200 0.007 0.000 1.972 158 E HA -0.001 4.324 4.350 -0.042 0.000 0.292 158 E C 0.531 177.055 176.600 -0.126 0.000 1.193 158 E CA -0.024 56.347 56.400 -0.047 0.000 1.228 158 E CB 0.606 30.275 29.700 -0.052 0.000 1.167 158 E HN 0.549 nan 8.360 nan 0.000 0.479 159 E N 2.095 122.216 120.200 -0.132 0.000 2.048 159 E HA -0.310 4.015 4.350 -0.042 0.000 0.202 159 E C 1.668 178.058 176.600 -0.350 0.000 1.021 159 E CA 1.795 57.983 56.400 -0.353 0.000 0.825 159 E CB 0.176 29.741 29.700 -0.225 0.000 0.756 159 E HN 0.473 nan 8.360 nan 0.000 0.454 160 E N -0.957 119.128 120.200 -0.192 0.000 2.077 160 E HA -0.168 4.156 4.350 -0.042 0.000 0.193 160 E C 1.969 178.493 176.600 -0.127 0.000 0.989 160 E CA 1.856 58.172 56.400 -0.141 0.000 0.800 160 E CB 0.004 29.653 29.700 -0.086 0.000 0.746 160 E HN 0.268 nan 8.360 nan 0.000 0.452 161 T N 1.048 115.529 114.554 -0.120 0.000 2.737 161 T HA -0.084 4.241 4.350 -0.042 0.000 0.265 161 T C 1.920 176.553 174.700 -0.112 0.000 1.038 161 T CA 1.224 63.261 62.100 -0.104 0.000 1.144 161 T CB -0.202 68.608 68.868 -0.097 0.000 0.866 161 T HN 0.166 nan 8.240 nan 0.000 0.434 162 I N 0.925 121.397 120.570 -0.164 0.000 2.151 162 I HA -0.188 3.957 4.170 -0.042 0.000 0.243 162 I C 2.278 178.446 176.117 0.086 0.000 1.080 162 I CA 1.378 62.587 61.300 -0.151 0.000 1.339 162 I CB -0.431 37.236 38.000 -0.555 0.000 1.039 162 I HN 0.194 nan 8.210 nan 0.000 0.409 163 L N 0.234 121.414 121.223 -0.072 0.000 2.093 163 L HA -0.179 4.135 4.340 -0.042 0.000 0.208 163 L C 2.781 179.626 176.870 -0.042 0.000 1.085 163 L CA 1.607 56.448 54.840 0.001 0.000 0.755 163 L CB -0.605 41.383 42.059 -0.118 0.000 0.904 163 L HN 0.373 nan 8.230 nan 0.000 0.435 164 S N -0.229 115.444 115.700 -0.045 0.000 2.402 164 S HA -0.110 4.334 4.470 -0.042 0.000 0.229 164 S C 1.904 176.512 174.600 0.014 0.000 1.021 164 S CA 0.712 58.899 58.200 -0.022 0.000 0.974 164 S CB -0.567 62.628 63.200 -0.007 0.000 0.800 164 S HN 0.337 nan 8.310 nan 0.000 0.484 165 I N 2.321 122.893 120.570 0.002 0.000 2.226 165 I HA -0.065 4.080 4.170 -0.042 0.000 0.245 165 I C 2.901 178.978 176.117 -0.066 0.000 1.100 165 I CA 1.212 62.531 61.300 0.031 0.000 1.374 165 I CB -0.952 36.980 38.000 -0.113 0.000 1.057 165 I HN 0.480 nan 8.210 nan 0.000 0.413 166 G N 0.422 108.971 108.800 -0.419 0.000 2.418 166 G HA2 -0.316 3.619 3.960 -0.042 0.000 0.217 166 G HA3 -0.316 3.619 3.960 -0.042 0.000 0.217 166 G C 2.015 176.579 174.900 -0.560 0.000 1.158 166 G CA 1.236 45.647 45.100 -1.148 0.000 0.771 166 G HN 0.383 nan 8.290 nan 0.000 0.545 167 R N 0.535 120.850 120.500 -0.308 0.000 2.083 167 R HA -0.028 4.287 4.340 -0.042 0.000 0.237 167 R C 2.432 178.674 176.300 -0.096 0.000 1.137 167 R CA 2.134 58.134 56.100 -0.167 0.000 0.951 167 R CB -1.015 29.229 30.300 -0.095 0.000 0.851 167 R HN 0.421 nan 8.270 nan 0.000 0.434 168 R N 0.718 121.207 120.500 -0.018 0.000 2.081 168 R HA 0.070 4.385 4.340 -0.042 0.000 0.235 168 R C 2.227 178.504 176.300 -0.038 0.000 1.131 168 R CA 1.919 58.028 56.100 0.014 0.000 0.960 168 R CB -0.760 29.632 30.300 0.153 0.000 0.856 168 R HN 0.588 nan 8.270 nan 0.000 0.436 169 I N 0.612 121.176 120.570 -0.009 0.000 2.163 169 I HA -0.328 3.816 4.170 -0.042 0.000 0.243 169 I C 2.187 178.269 176.117 -0.059 0.000 1.085 169 I CA 1.693 62.974 61.300 -0.032 0.000 1.347 169 I CB -0.279 37.712 38.000 -0.015 0.000 1.044 169 I HN 0.198 nan 8.210 nan 0.000 0.408 170 K N 0.492 120.836 120.400 -0.094 0.000 2.057 170 K HA -0.197 4.097 4.320 -0.042 0.000 0.207 170 K C 1.997 178.579 176.600 -0.032 0.000 1.049 170 K CA 1.481 57.729 56.287 -0.064 0.000 0.931 170 K CB -0.178 32.263 32.500 -0.098 0.000 0.714 170 K HN 0.410 nan 8.250 nan 0.000 0.440 171 E N 0.381 120.554 120.200 -0.045 0.000 2.017 171 E HA -0.159 4.166 4.350 -0.042 0.000 0.193 171 E C 2.168 178.756 176.600 -0.022 0.000 0.997 171 E CA 0.960 57.342 56.400 -0.031 0.000 0.804 171 E CB 0.046 29.721 29.700 -0.043 0.000 0.757 171 E HN 0.119 nan 8.360 nan 0.000 0.448 172 R N 0.237 120.700 120.500 -0.060 0.000 2.096 172 R HA -0.103 4.211 4.340 -0.042 0.000 0.235 172 R C 2.069 178.341 176.300 -0.047 0.000 1.127 172 R CA 0.901 56.950 56.100 -0.085 0.000 0.968 172 R CB -0.452 29.744 30.300 -0.173 0.000 0.861 172 R HN 0.164 nan 8.270 nan 0.000 0.440 173 L N 0.969 122.186 121.223 -0.009 0.000 2.592 173 L HA 0.093 4.407 4.340 -0.042 0.000 0.227 173 L C 0.124 177.121 176.870 0.212 0.000 1.127 173 L CA 0.461 55.341 54.840 0.067 0.000 0.884 173 L CB -0.376 41.717 42.059 0.055 0.000 1.065 173 L HN 0.190 nan 8.230 nan 0.000 0.457 174 E N 0.111 120.396 120.200 0.143 0.000 2.320 174 E HA -0.231 4.093 4.350 -0.042 0.000 0.234 174 E C -0.370 176.285 176.600 0.093 0.000 1.183 174 E CA 0.080 56.552 56.400 0.120 0.000 0.713 174 E CB -1.761 28.031 29.700 0.154 0.000 1.226 174 E HN 0.373 nan 8.360 nan 0.000 0.382 175 L N -0.231 121.032 121.223 0.066 0.000 2.326 175 L HA 0.323 4.638 4.340 -0.042 0.000 0.278 175 L C 1.709 178.597 176.870 0.030 0.000 1.092 175 L CA 0.687 55.561 54.840 0.057 0.000 0.810 175 L CB 0.765 42.852 42.059 0.046 0.000 1.153 175 L HN 0.360 nan 8.230 nan 0.000 0.439 176 E N 1.911 122.132 120.200 0.035 0.000 2.134 176 E HA 0.009 4.334 4.350 -0.042 0.000 0.194 176 E C 0.312 176.924 176.600 0.019 0.000 0.937 176 E CA 0.177 56.591 56.400 0.023 0.000 0.874 176 E CB -0.119 29.598 29.700 0.028 0.000 0.853 176 E HN 0.713 nan 8.360 nan 0.000 0.471 177 D N 1.498 121.919 120.400 0.035 0.000 2.423 177 D HA 0.172 4.786 4.640 -0.042 0.000 0.238 177 D C -0.094 176.202 176.300 -0.007 0.000 1.142 177 D CA 0.210 54.232 54.000 0.037 0.000 0.884 177 D CB 0.891 41.737 40.800 0.077 0.000 1.199 177 D HN 0.173 nan 8.370 nan 0.000 0.438 178 T N 1.576 116.102 114.554 -0.047 0.000 2.905 178 T HA 0.193 4.517 4.350 -0.042 0.000 0.299 178 T C 0.681 175.166 174.700 -0.358 0.000 1.024 178 T CA 0.094 62.074 62.100 -0.200 0.000 1.151 178 T CB -0.232 68.493 68.868 -0.238 0.000 0.987 178 T HN 0.244 nan 8.240 nan 0.000 0.535 179 I N 0.333 120.725 120.570 -0.297 0.000 2.577 179 I HA 0.690 4.835 4.170 -0.042 0.000 0.305 179 I C -1.163 174.905 176.117 -0.082 0.000 0.986 179 I CA -1.291 59.928 61.300 -0.136 0.000 1.189 179 I CB 1.203 39.242 38.000 0.066 0.000 1.355 179 I HN 0.415 nan 8.210 nan 0.000 0.476 180 Y N 3.717 124.324 120.300 0.511 0.000 2.350 180 Y HA 0.483 5.007 4.550 -0.042 0.000 0.338 180 Y C -0.817 175.225 175.900 0.238 0.000 0.961 180 Y CA -0.692 57.627 58.100 0.365 0.000 1.100 180 Y CB 1.745 40.303 38.460 0.163 0.000 1.179 180 Y HN 0.490 nan 8.280 nan 0.000 0.454 181 F N 4.473 124.326 119.950 -0.162 0.000 2.391 181 F HA 0.435 4.936 4.527 -0.043 0.000 0.359 181 F C -0.540 175.053 175.800 -0.346 0.000 1.122 181 F CA -0.534 57.079 58.000 -0.646 0.000 1.120 181 F CB 0.571 38.810 39.000 -1.268 0.000 1.142 181 F HN 0.461 nan 8.300 nan 0.000 0.483 182 Q N 8.136 127.401 119.800 -0.892 0.000 2.357 182 Q HA 0.362 4.677 4.340 -0.042 0.000 0.266 182 Q C -2.530 172.958 176.000 -0.854 0.000 1.021 182 Q CA -2.287 53.125 55.803 -0.652 0.000 0.784 182 Q CB 1.711 30.223 28.738 -0.376 0.000 1.243 182 Q HN 0.410 nan 8.270 nan 0.000 0.465 183 P HA -0.090 nan 4.420 nan 0.000 0.268 183 P C 0.789 177.764 177.300 -0.542 0.000 1.208 183 P CA -0.084 62.689 63.100 -0.546 0.000 0.777 183 P CB 0.795 32.286 31.700 -0.349 0.000 0.875 184 V N 1.665 121.253 119.914 -0.544 0.000 2.324 184 V HA -0.297 3.798 4.120 -0.042 0.000 0.250 184 V C 2.292 177.946 176.094 -0.734 0.000 1.060 184 V CA 2.801 64.668 62.300 -0.722 0.000 1.042 184 V CB -1.607 29.851 31.823 -0.610 0.000 0.650 184 V HN 0.712 nan 8.190 nan 0.000 0.450 185 S N 0.066 115.469 115.700 -0.496 0.000 2.374 185 S HA -0.286 4.158 4.470 -0.042 0.000 0.227 185 S C 1.658 176.010 174.600 -0.413 0.000 1.037 185 S CA 1.805 59.756 58.200 -0.415 0.000 1.024 185 S CB -0.586 62.444 63.200 -0.282 0.000 0.861 185 S HN 0.626 nan 8.310 nan 0.000 0.456 186 D N 1.616 121.783 120.400 -0.390 0.000 2.149 186 D HA -0.039 4.575 4.640 -0.042 0.000 0.201 186 D C 2.315 178.402 176.300 -0.355 0.000 0.972 186 D CA 1.036 54.838 54.000 -0.330 0.000 0.835 186 D CB -0.375 40.250 40.800 -0.293 0.000 0.966 186 D HN 0.609 nan 8.370 nan 0.000 0.476 187 Q N 0.347 119.865 119.800 -0.469 0.000 2.050 187 Q HA -0.106 4.209 4.340 -0.042 0.000 0.202 187 Q C 2.282 177.968 176.000 -0.524 0.000 0.980 187 Q CA 0.888 56.438 55.803 -0.421 0.000 0.840 187 Q CB 0.004 28.474 28.738 -0.447 0.000 0.898 187 Q HN 0.162 nan 8.270 nan 0.000 0.424 188 R N 0.689 120.629 120.500 -0.934 0.000 2.073 188 R HA -0.140 4.175 4.340 -0.042 0.000 0.234 188 R C 2.470 178.570 176.300 -0.333 0.000 1.134 188 R CA 1.785 57.390 56.100 -0.826 0.000 0.952 188 R CB -0.185 29.608 30.300 -0.845 0.000 0.850 188 R HN 0.295 nan 8.270 nan 0.000 0.433 189 S N 0.012 115.532 115.700 -0.300 0.000 2.481 189 S HA -0.154 4.290 4.470 -0.042 0.000 0.231 189 S C 0.872 175.387 174.600 -0.142 0.000 0.996 189 S CA 0.139 58.226 58.200 -0.188 0.000 0.942 189 S CB -0.110 62.980 63.200 -0.183 0.000 0.768 189 S HN 0.355 nan 8.310 nan 0.000 0.520 190 Q N 2.875 122.584 119.800 -0.151 0.000 2.239 190 Q HA 0.157 4.472 4.340 -0.042 0.000 0.286 190 Q C -0.746 175.215 176.000 -0.066 0.000 1.102 190 Q CA 0.515 56.255 55.803 -0.106 0.000 0.936 190 Q CB -0.028 28.648 28.738 -0.102 0.000 1.127 190 Q HN 0.299 nan 8.270 nan 0.000 0.380 191 T N 5.834 120.351 114.554 -0.061 0.000 2.814 191 T HA 0.233 4.558 4.350 -0.042 0.000 0.297 191 T C -0.081 174.597 174.700 -0.038 0.000 0.956 191 T CA -0.412 61.661 62.100 -0.045 0.000 1.123 191 T CB 0.305 69.146 68.868 -0.044 0.000 0.902 191 T HN 0.581 nan 8.240 nan 0.000 0.528 192 R N 1.796 122.279 120.500 -0.028 0.000 2.583 192 R HA 0.307 4.622 4.340 -0.042 0.000 0.274 192 R C 1.613 177.893 176.300 -0.033 0.000 0.998 192 R CA 1.169 57.252 56.100 -0.028 0.000 1.081 192 R CB -0.053 30.232 30.300 -0.025 0.000 0.940 192 R HN 1.041 nan 8.270 nan 0.000 0.413 193 G N 1.234 110.013 108.800 -0.036 0.000 2.258 193 G HA2 -0.324 3.610 3.960 -0.042 0.000 0.233 193 G HA3 -0.324 3.610 3.960 -0.042 0.000 0.233 193 G C 0.284 175.161 174.900 -0.039 0.000 1.006 193 G CA 0.179 45.257 45.100 -0.037 0.000 0.620 193 G HN 0.661 nan 8.290 nan 0.000 0.511 194 S N 1.047 116.722 115.700 -0.042 0.000 2.549 194 S HA 0.444 4.888 4.470 -0.042 0.000 0.286 194 S C 1.189 175.759 174.600 -0.051 0.000 1.314 194 S CA 1.352 59.523 58.200 -0.047 0.000 1.062 194 S CB 0.677 63.845 63.200 -0.055 0.000 0.865 194 S HN 1.221 nan 8.310 nan 0.000 0.498 195 D N 2.469 122.840 120.400 -0.049 0.000 2.342 195 D HA 0.467 5.082 4.640 -0.042 0.000 0.221 195 D C 0.450 176.711 176.300 -0.065 0.000 1.101 195 D CA 0.434 54.404 54.000 -0.050 0.000 0.837 195 D CB -0.621 40.157 40.800 -0.037 0.000 0.938 195 D HN 0.964 nan 8.370 nan 0.000 0.508 196 I N -0.290 120.233 120.570 -0.077 0.000 2.441 196 I HA 0.580 4.725 4.170 -0.042 0.000 0.287 196 I C 0.425 176.450 176.117 -0.153 0.000 1.049 196 I CA -1.167 60.073 61.300 -0.099 0.000 1.381 196 I CB 0.421 38.367 38.000 -0.089 0.000 1.409 196 I HN 0.412 nan 8.210 nan 0.000 0.523 197 C N 4.996 124.166 119.300 -0.216 0.000 2.383 197 C HA 0.854 5.289 4.460 -0.042 0.000 0.330 197 C C 0.137 174.786 174.990 -0.568 0.000 1.168 197 C CA 0.114 58.887 59.018 -0.409 0.000 1.374 197 C CB 0.009 27.463 27.740 -0.476 0.000 2.014 197 C HN 1.172 nan 8.230 nan 0.000 0.439 198 T N 2.855 117.142 114.554 -0.445 0.000 2.864 198 T HA 0.871 5.195 4.350 -0.042 0.000 0.299 198 T C -0.492 174.163 174.700 -0.075 0.000 1.166 198 T CA 0.070 62.039 62.100 -0.218 0.000 1.007 198 T CB 1.801 70.609 68.868 -0.099 0.000 1.219 198 T HN 1.097 nan 8.240 nan 0.000 0.506 199 G N 1.097 109.969 108.800 0.120 0.000 2.696 199 G HA2 0.446 4.381 3.960 -0.042 0.000 0.295 199 G HA3 0.446 4.381 3.960 -0.042 0.000 0.295 199 G C 0.263 175.163 174.900 -0.000 0.000 1.398 199 G CA -0.476 44.675 45.100 0.085 0.000 0.920 199 G HN 0.802 nan 8.290 nan 0.000 0.492 200 K N -0.715 119.596 120.400 -0.149 0.000 2.103 200 K HA -0.058 4.236 4.320 -0.042 0.000 0.207 200 K C -0.305 176.079 176.600 -0.360 0.000 1.048 200 K CA 1.251 57.345 56.287 -0.321 0.000 0.930 200 K CB -0.148 32.049 32.500 -0.505 0.000 0.716 200 K HN 0.470 nan 8.250 nan 0.000 0.444 201 Y N -0.096 120.263 120.300 0.099 0.000 2.536 201 Y HA 0.437 4.961 4.550 -0.043 0.000 0.347 201 Y C -0.817 175.221 175.900 0.229 0.000 1.000 201 Y CA -1.262 56.908 58.100 0.117 0.000 1.051 201 Y CB 2.085 40.569 38.460 0.041 0.000 1.259 201 Y HN -0.089 nan 8.280 nan 0.000 0.468 202 E N 2.519 122.982 120.200 0.438 0.000 2.308 202 E HA 0.730 5.054 4.350 -0.042 0.000 0.275 202 E C -1.403 175.340 176.600 0.237 0.000 0.890 202 E CA -0.702 55.893 56.400 0.325 0.000 0.754 202 E CB 2.851 32.656 29.700 0.175 0.000 1.207 202 E HN 0.598 nan 8.360 nan 0.000 0.426 203 I N 0.000 120.645 120.570 0.125 0.000 2.984 203 I HA 0.000 4.145 4.170 -0.042 0.000 0.288 203 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 203 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494