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 1q91_1_A DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVDMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRP 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.327 176.300 0.044 0.000 0.893 34 R CA 0.000 56.122 56.100 0.036 0.000 0.921 34 R CB 0.000 30.321 30.300 0.034 0.000 0.687 35 A N 3.401 126.252 122.820 0.052 0.000 2.304 35 A HA 0.517 4.837 4.320 0.001 0.000 0.301 35 A C -0.743 176.887 177.584 0.076 0.000 1.132 35 A CA -0.580 51.494 52.037 0.062 0.000 0.819 35 A CB 0.885 19.923 19.000 0.062 0.000 1.094 35 A HN 0.580 nan 8.150 nan 0.000 0.492 36 L N 1.670 122.944 121.223 0.084 0.000 2.367 36 L HA 0.414 4.755 4.340 0.001 0.000 0.275 36 L C 0.595 177.537 176.870 0.118 0.000 1.129 36 L CA 0.279 55.178 54.840 0.099 0.000 0.839 36 L CB 0.496 42.617 42.059 0.105 0.000 1.133 36 L HN 0.733 nan 8.230 nan 0.000 0.453 37 R N 4.141 124.720 120.500 0.131 0.000 2.338 37 R HA 0.670 5.011 4.340 0.001 0.000 0.317 37 R C -1.772 174.628 176.300 0.167 0.000 0.968 37 R CA -0.631 55.571 56.100 0.169 0.000 0.849 37 R CB 1.228 31.626 30.300 0.163 0.000 1.128 37 R HN 0.567 nan 8.270 nan 0.000 0.448 38 V N 6.534 126.555 119.914 0.177 0.000 2.487 38 V HA 0.369 4.490 4.120 0.001 0.000 0.298 38 V C -0.199 175.977 176.094 0.137 0.000 1.028 38 V CA -0.831 61.555 62.300 0.144 0.000 0.860 38 V CB 1.753 33.658 31.823 0.137 0.000 0.991 38 V HN 0.664 nan 8.190 nan 0.000 0.427 39 L N 5.202 126.464 121.223 0.065 0.000 2.275 39 L HA 0.613 4.953 4.340 0.001 0.000 0.288 39 L C -0.585 176.271 176.870 -0.023 0.000 1.046 39 L CA -0.657 54.192 54.840 0.015 0.000 0.805 39 L CB 1.653 43.644 42.059 -0.114 0.000 1.193 39 L HN 0.360 nan 8.230 nan 0.000 0.426 40 V N 1.859 121.773 119.914 -0.001 0.000 2.384 40 V HA 0.186 4.306 4.120 0.001 0.000 0.287 40 V C -0.065 175.996 176.094 -0.054 0.000 1.020 40 V CA -0.694 61.603 62.300 -0.006 0.000 0.850 40 V CB 1.805 33.638 31.823 0.015 0.000 0.987 40 V HN 0.676 nan 8.190 nan 0.000 0.436 41 D N 3.214 123.561 120.400 -0.089 0.000 2.368 41 D HA 0.153 4.794 4.640 0.001 0.000 0.240 41 D C 0.627 176.864 176.300 -0.106 0.000 1.169 41 D CA 0.222 54.154 54.000 -0.114 0.000 0.906 41 D CB 1.157 41.878 40.800 -0.132 0.000 1.187 41 D HN 0.513 nan 8.370 nan 0.000 0.435 42 M N 0.955 120.487 119.600 -0.113 0.000 2.508 42 M HA 0.092 4.572 4.480 0.001 0.000 0.238 42 M C -0.225 175.983 176.300 -0.154 0.000 1.210 42 M CA 0.165 55.378 55.300 -0.146 0.000 1.231 42 M CB 0.275 32.779 32.600 -0.160 0.000 1.201 42 M HN 0.298 nan 8.290 nan 0.000 0.491 43 D N 0.879 121.220 120.400 -0.099 0.000 2.450 43 D HA 0.193 4.833 4.640 0.001 0.000 0.247 43 D C 0.797 177.074 176.300 -0.038 0.000 1.162 43 D CA 1.483 55.459 54.000 -0.039 0.000 0.879 43 D CB 0.713 41.496 40.800 -0.030 0.000 1.163 43 D HN 0.817 nan 8.370 nan 0.000 0.472 44 G N 1.202 110.014 108.800 0.021 0.000 2.179 44 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 44 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 44 G C 0.827 175.722 174.900 -0.010 0.000 0.977 44 G CA 0.395 45.538 45.100 0.073 0.000 0.641 44 G HN 0.477 nan 8.290 nan 0.000 0.533 45 V N -0.687 119.123 119.914 -0.175 0.000 3.103 45 V HA 0.361 4.482 4.120 0.001 0.000 0.229 45 V C 2.278 178.285 176.094 -0.145 0.000 1.304 45 V CA 1.219 63.197 62.300 -0.538 0.000 1.298 45 V CB 0.086 31.600 31.823 -0.516 0.000 1.093 45 V HN 0.224 nan 8.190 nan 0.000 0.489 46 L N -0.008 121.171 121.223 -0.074 0.000 2.362 46 L HA 0.542 4.882 4.340 0.001 0.000 0.204 46 L C 1.062 177.928 176.870 -0.006 0.000 1.060 46 L CA 0.853 55.704 54.840 0.018 0.000 0.827 46 L CB 0.049 42.140 42.059 0.053 0.000 1.027 46 L HN 0.281 nan 8.230 nan 0.000 0.474 47 A N -0.105 122.579 122.820 -0.228 0.000 2.317 47 A HA 0.294 4.615 4.320 0.001 0.000 0.327 47 A C -0.931 176.609 177.584 -0.073 0.000 1.178 47 A CA -0.385 51.474 52.037 -0.297 0.000 0.817 47 A CB 0.782 19.305 19.000 -0.795 0.000 1.189 47 A HN 0.094 nan 8.150 nan 0.000 0.489 48 D N 2.478 122.873 120.400 -0.008 0.000 2.551 48 D HA 0.087 4.728 4.640 0.001 0.000 0.223 48 D C 0.614 176.953 176.300 0.065 0.000 1.144 48 D CA -0.203 53.831 54.000 0.057 0.000 1.025 48 D CB -0.576 40.257 40.800 0.055 0.000 1.085 48 D HN 0.426 nan 8.370 nan 0.000 0.506 49 F N 2.534 122.466 119.950 -0.032 0.000 2.102 49 F HA -0.145 4.382 4.527 0.001 0.000 0.298 49 F C 1.902 177.800 175.800 0.163 0.000 1.105 49 F CA 1.319 59.334 58.000 0.025 0.000 1.239 49 F CB 0.330 39.340 39.000 0.016 0.000 0.991 49 F HN 0.232 nan 8.300 nan 0.000 0.474 50 E N 0.233 120.685 120.200 0.419 0.000 2.051 50 E HA -0.154 4.197 4.350 0.001 0.000 0.192 50 E C 2.517 179.280 176.600 0.270 0.000 0.991 50 E CA 1.274 57.890 56.400 0.360 0.000 0.799 50 E CB -1.177 28.698 29.700 0.291 0.000 0.748 50 E HN 0.537 nan 8.360 nan 0.000 0.449 51 G N 0.818 109.723 108.800 0.174 0.000 2.408 51 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 51 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 51 G C 1.680 176.621 174.900 0.070 0.000 1.150 51 G CA 0.938 46.104 45.100 0.111 0.000 0.776 51 G HN 0.395 nan 8.290 nan 0.000 0.542 52 G N 0.411 109.224 108.800 0.022 0.000 2.402 52 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 52 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 52 G C 1.590 176.561 174.900 0.117 0.000 1.162 52 G CA 0.897 45.962 45.100 -0.058 0.000 0.777 52 G HN 0.360 nan 8.290 nan 0.000 0.539 53 F N 1.044 121.055 119.950 0.101 0.000 2.075 53 F HA -0.040 4.488 4.527 0.001 0.000 0.297 53 F C 2.288 178.154 175.800 0.110 0.000 1.113 53 F CA 1.458 59.543 58.000 0.141 0.000 1.218 53 F CB -0.449 38.549 39.000 -0.003 0.000 0.984 53 F HN 0.107 nan 8.300 nan 0.000 0.472 54 L N 1.127 122.388 121.223 0.063 0.000 2.012 54 L HA -0.190 4.151 4.340 0.001 0.000 0.210 54 L C 2.641 179.441 176.870 -0.117 0.000 1.073 54 L CA 2.068 56.888 54.840 -0.033 0.000 0.748 54 L CB -1.041 41.086 42.059 0.112 0.000 0.891 54 L HN 0.249 nan 8.230 nan 0.000 0.431 55 R N -0.492 119.963 120.500 -0.076 0.000 2.083 55 R HA -0.180 4.160 4.340 0.001 0.000 0.237 55 R C 2.273 178.505 176.300 -0.113 0.000 1.137 55 R CA 1.859 57.904 56.100 -0.091 0.000 0.951 55 R CB -0.130 30.135 30.300 -0.059 0.000 0.851 55 R HN 0.373 nan 8.270 nan 0.000 0.434 56 K N -0.712 119.620 120.400 -0.114 0.000 2.217 56 K HA -0.117 4.203 4.320 0.001 0.000 0.202 56 K C 1.840 178.304 176.600 -0.227 0.000 1.051 56 K CA 0.969 57.172 56.287 -0.139 0.000 0.952 56 K CB -0.122 32.350 32.500 -0.047 0.000 0.736 56 K HN 0.162 nan 8.250 nan 0.000 0.453 57 F N 2.171 121.846 119.950 -0.458 0.000 2.113 57 F HA -0.113 4.414 4.527 0.001 0.000 0.297 57 F C 2.092 177.802 175.800 -0.150 0.000 1.103 57 F CA 1.302 59.066 58.000 -0.394 0.000 1.248 57 F CB 0.104 38.651 39.000 -0.756 0.000 0.999 57 F HN -0.179 nan 8.300 nan 0.000 0.475 58 R N 0.138 120.635 120.500 -0.005 0.000 2.115 58 R HA -0.079 4.262 4.340 0.001 0.000 0.230 58 R C 2.371 178.585 176.300 -0.144 0.000 1.111 58 R CA 1.064 57.139 56.100 -0.042 0.000 0.976 58 R CB -0.733 29.485 30.300 -0.137 0.000 0.870 58 R HN 0.399 nan 8.270 nan 0.000 0.445 59 A N 0.985 123.693 122.820 -0.187 0.000 1.929 59 A HA -0.124 4.196 4.320 0.001 0.000 0.216 59 A C 2.107 179.518 177.584 -0.288 0.000 1.176 59 A CA 1.007 52.928 52.037 -0.193 0.000 0.628 59 A CB -0.267 18.634 19.000 -0.164 0.000 0.816 59 A HN 0.187 nan 8.150 nan 0.000 0.444 60 R N -2.152 118.070 120.500 -0.463 0.000 2.140 60 R HA 0.077 4.418 4.340 0.001 0.000 0.213 60 R C -0.593 175.126 176.300 -0.969 0.000 1.059 60 R CA 0.625 56.272 56.100 -0.755 0.000 1.000 60 R CB 0.053 29.740 30.300 -1.023 0.000 0.910 60 R HN 0.379 nan 8.270 nan 0.000 0.455 61 F N 1.297 120.980 119.950 -0.445 0.000 2.542 61 F HA 0.377 4.904 4.527 0.001 0.000 0.323 61 F C -1.729 173.916 175.800 -0.258 0.000 1.411 61 F CA -2.687 55.055 58.000 -0.431 0.000 1.124 61 F CB 1.694 40.219 39.000 -0.791 0.000 1.331 61 F HN -0.043 nan 8.300 nan 0.000 0.560 62 P HA -0.170 nan 4.420 nan 0.000 0.218 62 P C 0.402 177.758 177.300 0.093 0.000 1.148 62 P CA 1.543 64.659 63.100 0.026 0.000 0.822 62 P CB 0.445 32.137 31.700 -0.014 0.000 0.784 63 D N -0.709 119.741 120.400 0.085 0.000 2.336 63 D HA 0.073 4.713 4.640 0.001 0.000 0.228 63 D C 0.672 177.043 176.300 0.119 0.000 1.120 63 D CA 0.440 54.495 54.000 0.092 0.000 0.839 63 D CB 0.205 41.042 40.800 0.062 0.000 0.932 63 D HN 0.265 nan 8.370 nan 0.000 0.509 64 Q N 1.120 121.024 119.800 0.174 0.000 2.257 64 Q HA 0.379 4.720 4.340 0.001 0.000 0.262 64 Q C -2.262 173.936 176.000 0.330 0.000 0.997 64 Q CA -1.842 54.095 55.803 0.223 0.000 0.873 64 Q CB 2.001 30.876 28.738 0.229 0.000 1.312 64 Q HN 0.057 nan 8.270 nan 0.000 0.450 65 P HA 0.281 nan 4.420 nan 0.000 0.274 65 P C -0.965 176.504 177.300 0.282 0.000 1.231 65 P CA -0.123 63.051 63.100 0.123 0.000 0.790 65 P CB 0.484 32.183 31.700 -0.001 0.000 0.951 66 F N -0.139 119.906 119.950 0.157 0.000 2.664 66 F HA 0.723 5.250 4.527 0.001 0.000 0.329 66 F C -0.913 174.833 175.800 -0.089 0.000 1.090 66 F CA -1.709 56.361 58.000 0.116 0.000 0.978 66 F CB 0.817 40.004 39.000 0.313 0.000 1.378 66 F HN 0.029 nan 8.300 nan 0.000 0.495 67 I N 2.181 122.869 120.570 0.196 0.000 2.382 67 I HA 0.544 4.715 4.170 0.001 0.000 0.286 67 I C 0.056 176.394 176.117 0.368 0.000 1.002 67 I CA -1.068 60.273 61.300 0.068 0.000 1.135 67 I CB 1.365 39.245 38.000 -0.200 0.000 1.288 67 I HN 0.939 nan 8.210 nan 0.000 0.448 68 A N 6.481 129.495 122.820 0.323 0.000 2.483 68 A HA 0.248 4.568 4.320 0.001 0.000 0.238 68 A C 1.279 178.997 177.584 0.222 0.000 1.070 68 A CA -0.107 52.126 52.037 0.326 0.000 0.770 68 A CB 0.330 19.477 19.000 0.245 0.000 1.008 68 A HN 0.892 nan 8.150 nan 0.000 0.497 69 L N 0.729 122.075 121.223 0.204 0.000 2.079 69 L HA -0.206 4.134 4.340 0.001 0.000 0.210 69 L C 2.132 179.086 176.870 0.140 0.000 1.081 69 L CA 1.679 56.623 54.840 0.174 0.000 0.752 69 L CB -0.607 41.542 42.059 0.150 0.000 0.896 69 L HN 0.757 nan 8.230 nan 0.000 0.433 70 E N 0.050 120.325 120.200 0.126 0.000 2.204 70 E HA -0.174 4.177 4.350 0.001 0.000 0.195 70 E C 1.268 177.940 176.600 0.120 0.000 0.990 70 E CA 0.958 57.426 56.400 0.113 0.000 0.821 70 E CB -0.193 29.566 29.700 0.098 0.000 0.750 70 E HN 0.449 nan 8.360 nan 0.000 0.477 71 D N -0.093 120.372 120.400 0.108 0.000 2.363 71 D HA 0.023 4.664 4.640 0.001 0.000 0.214 71 D C 0.106 176.457 176.300 0.085 0.000 1.093 71 D CA -0.024 54.023 54.000 0.078 0.000 0.837 71 D CB 0.327 41.151 40.800 0.040 0.000 0.948 71 D HN -0.044 nan 8.370 nan 0.000 0.507 72 R N 1.686 122.260 120.500 0.123 0.000 2.442 72 R HA 0.258 4.598 4.340 0.001 0.000 0.291 72 R C 0.316 176.703 176.300 0.145 0.000 1.069 72 R CA 0.102 56.285 56.100 0.138 0.000 1.022 72 R CB 0.822 31.230 30.300 0.180 0.000 0.976 72 R HN -0.089 nan 8.270 nan 0.000 0.443 73 R N 0.783 121.359 120.500 0.126 0.000 2.533 73 R HA 0.433 4.774 4.340 0.001 0.000 0.288 73 R C -0.380 175.989 176.300 0.114 0.000 1.039 73 R CA -0.552 55.624 56.100 0.127 0.000 0.909 73 R CB 2.121 32.471 30.300 0.083 0.000 1.195 73 R HN 0.894 nan 8.270 nan 0.000 0.438 74 G N 1.858 110.735 108.800 0.128 0.000 2.785 74 G HA2 -0.261 3.700 3.960 0.001 0.000 0.686 74 G HA3 -0.261 3.700 3.960 0.001 0.000 0.686 74 G C 0.021 174.872 174.900 -0.083 0.000 1.155 74 G CA -0.372 44.769 45.100 0.069 0.000 0.760 74 G HN 0.492 nan 8.290 nan 0.000 0.624 75 F N 0.998 120.659 119.950 -0.481 0.000 2.134 75 F HA 0.158 4.685 4.527 0.000 0.000 0.299 75 F C 1.677 176.947 175.800 -0.883 0.000 1.097 75 F CA 1.402 58.798 58.000 -1.007 0.000 1.264 75 F CB -0.023 38.242 39.000 -1.225 0.000 1.001 75 F HN 0.505 nan 8.300 nan 0.000 0.479 76 W N 0.614 121.831 121.300 -0.139 0.000 2.481 76 W HA 0.346 5.006 4.660 0.000 0.000 0.320 76 W C 1.003 177.444 176.519 -0.130 0.000 1.209 76 W CA -0.795 56.440 57.345 -0.183 0.000 1.400 76 W CB 0.283 29.727 29.460 -0.026 0.000 1.361 76 W HN -0.310 nan 8.180 nan 0.000 0.456 77 V N 2.413 122.319 119.914 -0.014 0.000 2.287 77 V HA -0.371 3.750 4.120 0.001 0.000 0.248 77 V C 2.378 178.600 176.094 0.212 0.000 1.053 77 V CA 2.648 64.966 62.300 0.030 0.000 1.027 77 V CB -0.906 30.777 31.823 -0.233 0.000 0.646 77 V HN 0.786 nan 8.190 nan 0.000 0.447 78 S N -0.368 115.514 115.700 0.305 0.000 2.399 78 S HA -0.257 4.214 4.470 0.001 0.000 0.231 78 S C 1.789 176.533 174.600 0.241 0.000 1.022 78 S CA 1.786 60.160 58.200 0.291 0.000 0.983 78 S CB -0.484 62.925 63.200 0.347 0.000 0.803 78 S HN 0.726 nan 8.310 nan 0.000 0.480 79 E N 0.832 121.173 120.200 0.234 0.000 2.106 79 E HA -0.155 4.196 4.350 0.001 0.000 0.192 79 E C 2.324 179.018 176.600 0.157 0.000 0.984 79 E CA 1.161 57.670 56.400 0.181 0.000 0.806 79 E CB -0.176 29.648 29.700 0.208 0.000 0.750 79 E HN 0.752 nan 8.360 nan 0.000 0.458 80 Q N -0.369 119.534 119.800 0.172 0.000 2.172 80 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 80 Q C 1.501 177.526 176.000 0.043 0.000 0.964 80 Q CA 0.979 56.839 55.803 0.094 0.000 0.855 80 Q CB 0.058 28.843 28.738 0.077 0.000 0.918 80 Q HN 0.347 nan 8.270 nan 0.000 0.444 81 Y N -0.599 119.720 120.300 0.032 0.000 2.314 81 Y HA -0.039 4.512 4.550 0.001 0.000 0.293 81 Y C 2.288 178.201 175.900 0.022 0.000 1.129 81 Y CA 1.224 59.331 58.100 0.011 0.000 1.201 81 Y CB -0.229 38.224 38.460 -0.011 0.000 0.999 81 Y HN 0.287 nan 8.280 nan 0.000 0.541 82 G N -0.329 108.574 108.800 0.171 0.000 2.432 82 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 82 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 82 G C 1.703 176.638 174.900 0.058 0.000 1.135 82 G CA 0.498 45.660 45.100 0.104 0.000 0.767 82 G HN 0.288 nan 8.290 nan 0.000 0.550 83 R N -0.833 119.692 120.500 0.043 0.000 2.193 83 R HA 0.137 4.477 4.340 0.001 0.000 0.213 83 R C 2.300 178.593 176.300 -0.011 0.000 1.055 83 R CA 0.243 56.353 56.100 0.016 0.000 0.995 83 R CB -0.286 30.022 30.300 0.014 0.000 0.893 83 R HN 0.333 nan 8.270 nan 0.000 0.459 84 L N 1.184 122.385 121.223 -0.036 0.000 1.976 84 L HA -0.134 4.207 4.340 0.001 0.000 0.209 84 L C 0.699 177.553 176.870 -0.026 0.000 1.071 84 L CA 1.834 56.633 54.840 -0.069 0.000 0.746 84 L CB -0.127 41.841 42.059 -0.152 0.000 0.890 84 L HN 0.070 nan 8.230 nan 0.000 0.432 85 R N -2.190 118.314 120.500 0.007 0.000 2.663 85 R HA 0.454 4.795 4.340 0.001 0.000 0.267 85 R C -2.835 173.484 176.300 0.032 0.000 1.038 85 R CA -1.535 54.576 56.100 0.018 0.000 0.886 85 R CB 0.443 30.756 30.300 0.022 0.000 1.249 85 R HN -0.235 nan 8.270 nan 0.000 0.463 86 P HA 0.102 nan 4.420 nan 0.000 0.264 86 P C 0.456 177.766 177.300 0.016 0.000 1.193 86 P CA 1.693 64.805 63.100 0.019 0.000 0.763 86 P CB 0.945 32.653 31.700 0.012 0.000 0.810 87 G N 2.219 111.027 108.800 0.014 0.000 2.213 87 G HA2 -0.286 3.674 3.960 0.001 0.000 0.236 87 G HA3 -0.286 3.674 3.960 0.001 0.000 0.236 87 G C 0.709 175.601 174.900 -0.013 0.000 0.991 87 G CA -0.040 45.055 45.100 -0.008 0.000 0.629 87 G HN 0.467 nan 8.290 nan 0.000 0.517 88 L N 1.562 122.814 121.223 0.048 0.000 2.217 88 L HA 0.240 4.580 4.340 0.001 0.000 0.211 88 L C 2.810 179.748 176.870 0.114 0.000 1.107 88 L CA 2.523 57.438 54.840 0.125 0.000 0.783 88 L CB -0.542 41.667 42.059 0.249 0.000 0.919 88 L HN 0.419 nan 8.230 nan 0.000 0.442 89 S N -0.560 115.191 115.700 0.085 0.000 2.356 89 S HA -0.189 4.281 4.470 0.001 0.000 0.223 89 S C 1.881 176.479 174.600 -0.004 0.000 1.032 89 S CA 1.398 59.640 58.200 0.070 0.000 1.005 89 S CB -0.011 63.233 63.200 0.073 0.000 0.867 89 S HN 0.452 nan 8.310 nan 0.000 0.449 90 E N 1.343 121.529 120.200 -0.024 0.000 2.110 90 E HA -0.041 4.310 4.350 0.001 0.000 0.193 90 E C 2.142 178.677 176.600 -0.108 0.000 0.988 90 E CA 1.123 57.489 56.400 -0.056 0.000 0.804 90 E CB -0.162 29.513 29.700 -0.042 0.000 0.745 90 E HN 0.545 nan 8.360 nan 0.000 0.458 91 K N 0.237 120.547 120.400 -0.150 0.000 2.057 91 K HA 0.020 4.340 4.320 0.001 0.000 0.206 91 K C 2.176 178.740 176.600 -0.060 0.000 1.050 91 K CA 1.031 57.159 56.287 -0.265 0.000 0.935 91 K CB -0.164 31.858 32.500 -0.797 0.000 0.715 91 K HN 0.121 nan 8.250 nan 0.000 0.439 92 A N 1.717 124.514 122.820 -0.037 0.000 1.883 92 A HA -0.168 4.153 4.320 0.001 0.000 0.217 92 A C 2.127 179.231 177.584 -0.800 0.000 1.186 92 A CA 1.356 53.322 52.037 -0.119 0.000 0.624 92 A CB -0.659 18.200 19.000 -0.234 0.000 0.822 92 A HN 0.179 nan 8.150 nan 0.000 0.444 93 I N 0.813 120.914 120.570 -0.782 0.000 2.264 93 I HA -0.273 3.897 4.170 0.001 0.000 0.248 93 I C 2.810 178.411 176.117 -0.860 0.000 1.111 93 I CA 1.639 62.311 61.300 -1.046 0.000 1.382 93 I CB -0.300 37.543 38.000 -0.263 0.000 1.060 93 I HN 0.530 nan 8.210 nan 0.000 0.418 94 S N 0.900 116.356 115.700 -0.406 0.000 2.442 94 S HA -0.118 4.352 4.470 0.001 0.000 0.236 94 S C 1.927 176.372 174.600 -0.257 0.000 1.007 94 S CA 0.650 58.723 58.200 -0.212 0.000 0.965 94 S CB -0.422 62.760 63.200 -0.029 0.000 0.773 94 S HN 0.282 nan 8.310 nan 0.000 0.504 95 I N 1.505 121.837 120.570 -0.397 0.000 2.193 95 I HA -0.033 4.138 4.170 0.001 0.000 0.240 95 I C 2.515 178.279 176.117 -0.589 0.000 1.084 95 I CA 1.019 62.086 61.300 -0.389 0.000 1.365 95 I CB -1.802 36.002 38.000 -0.328 0.000 1.064 95 I HN 0.689 nan 8.210 nan 0.000 0.410 96 W N 1.617 122.544 121.300 -0.621 0.000 2.800 96 W HA 0.089 4.749 4.660 0.000 0.000 0.249 96 W C 1.598 178.087 176.519 -0.051 0.000 1.294 96 W CA 0.020 56.856 57.345 -0.849 0.000 1.402 96 W CB -1.395 27.691 29.460 -0.624 0.000 1.126 96 W HN 0.114 nan 8.180 nan 0.000 0.652 97 E N 0.757 121.017 120.200 0.100 0.000 2.478 97 E HA 0.049 4.399 4.350 0.001 0.000 0.194 97 E C 0.308 177.090 176.600 0.304 0.000 1.045 97 E CA 0.159 56.730 56.400 0.285 0.000 0.868 97 E CB 0.146 29.939 29.700 0.155 0.000 0.885 97 E HN 0.049 nan 8.360 nan 0.000 0.505 98 S N 1.522 117.314 115.700 0.153 0.000 2.584 98 S HA 0.092 4.562 4.470 0.001 0.000 0.273 98 S C 0.169 174.764 174.600 -0.010 0.000 1.311 98 S CA -0.437 57.811 58.200 0.080 0.000 1.034 98 S CB 1.289 64.486 63.200 -0.004 0.000 0.939 98 S HN 0.117 nan 8.310 nan 0.000 0.513 99 K N 1.757 121.899 120.400 -0.430 0.000 2.485 99 K HA -0.045 4.275 4.320 0.001 0.000 0.277 99 K C 0.259 176.760 176.600 -0.165 0.000 0.990 99 K CA 0.277 56.094 56.287 -0.784 0.000 0.994 99 K CB 0.051 32.026 32.500 -0.874 0.000 0.906 99 K HN 0.642 nan 8.250 nan 0.000 0.488 100 N N 1.585 120.290 118.700 0.008 0.000 2.936 100 N HA -0.266 4.475 4.740 0.001 0.000 0.236 100 N C 0.541 176.171 175.510 0.200 0.000 0.930 100 N CA 1.295 54.453 53.050 0.180 0.000 0.966 100 N CB -1.311 37.252 38.487 0.127 0.000 1.090 100 N HN 0.628 nan 8.380 nan 0.000 0.592 101 F N 0.821 120.814 119.950 0.072 0.000 2.075 101 F HA -0.030 4.498 4.527 0.001 0.000 0.297 101 F C 2.095 177.848 175.800 -0.077 0.000 1.113 101 F CA 1.701 59.670 58.000 -0.052 0.000 1.218 101 F CB -0.583 38.331 39.000 -0.144 0.000 0.984 101 F HN 0.021 nan 8.300 nan 0.000 0.472 102 F N -0.890 119.112 119.950 0.086 0.000 2.146 102 F HA -0.122 4.405 4.527 0.001 0.000 0.298 102 F C 2.281 178.097 175.800 0.027 0.000 1.096 102 F CA 1.476 59.458 58.000 -0.030 0.000 1.275 102 F CB -1.188 37.925 39.000 0.188 0.000 1.008 102 F HN 0.055 nan 8.300 nan 0.000 0.480 103 F N 1.358 121.451 119.950 0.239 0.000 2.216 103 F HA -0.145 4.382 4.527 0.001 0.000 0.300 103 F C 1.928 177.903 175.800 0.292 0.000 1.085 103 F CA 1.548 59.719 58.000 0.286 0.000 1.326 103 F CB -0.465 38.646 39.000 0.184 0.000 1.027 103 F HN 0.005 nan 8.300 nan 0.000 0.497 104 E N 0.583 120.802 120.200 0.031 0.000 2.476 104 E HA 0.078 4.428 4.350 0.001 0.000 0.191 104 E C 0.285 176.831 176.600 -0.091 0.000 1.064 104 E CA -0.238 56.114 56.400 -0.079 0.000 0.866 104 E CB -0.036 29.656 29.700 -0.013 0.000 0.952 104 E HN 0.339 nan 8.360 nan 0.000 0.492 105 L N 2.191 123.351 121.223 -0.104 0.000 2.456 105 L HA 0.045 4.385 4.340 0.001 0.000 0.272 105 L C 0.843 177.806 176.870 0.156 0.000 1.189 105 L CA 0.113 54.877 54.840 -0.127 0.000 0.846 105 L CB 0.361 42.239 42.059 -0.302 0.000 1.111 105 L HN 0.014 nan 8.230 nan 0.000 0.475 106 E N 3.166 123.399 120.200 0.055 0.000 2.313 106 E HA 0.319 4.669 4.350 0.001 0.000 0.272 106 E C -2.243 174.404 176.600 0.078 0.000 1.038 106 E CA -2.012 54.424 56.400 0.059 0.000 0.863 106 E CB 0.963 30.663 29.700 -0.000 0.000 1.060 106 E HN 0.269 nan 8.360 nan 0.000 0.402 107 P HA 0.073 nan 4.420 nan 0.000 0.271 107 P C -0.274 177.018 177.300 -0.014 0.000 1.218 107 P CA -0.368 62.704 63.100 -0.047 0.000 0.780 107 P CB 0.477 31.874 31.700 -0.506 0.000 0.901 108 L N 5.442 126.701 121.223 0.059 0.000 2.452 108 L HA 0.254 4.594 4.340 0.001 0.000 0.267 108 L C -1.899 175.036 176.870 0.109 0.000 1.188 108 L CA -1.200 53.714 54.840 0.124 0.000 0.821 108 L CB -0.731 41.474 42.059 0.244 0.000 1.102 108 L HN 0.323 nan 8.230 nan 0.000 0.470 109 P HA 0.108 nan 4.420 nan 0.000 0.264 109 P C 0.652 178.053 177.300 0.169 0.000 1.193 109 P CA 0.951 64.118 63.100 0.111 0.000 0.763 109 P CB 0.520 32.290 31.700 0.115 0.000 0.810 110 G N 2.957 111.802 108.800 0.074 0.000 2.189 110 G HA2 -0.379 3.581 3.960 0.001 0.000 0.267 110 G HA3 -0.379 3.581 3.960 0.001 0.000 0.267 110 G C 1.202 176.033 174.900 -0.114 0.000 0.975 110 G CA 0.589 45.731 45.100 0.069 0.000 0.644 110 G HN 0.662 nan 8.290 nan 0.000 0.537 111 A N -0.305 122.384 122.820 -0.219 0.000 1.858 111 A HA 0.244 4.564 4.320 0.001 0.000 0.216 111 A C 2.602 179.819 177.584 -0.612 0.000 1.190 111 A CA 2.658 54.255 52.037 -0.734 0.000 0.617 111 A CB -0.594 18.227 19.000 -0.297 0.000 0.827 111 A HN 1.061 nan 8.150 nan 0.000 0.443 112 V N 0.173 119.852 119.914 -0.391 0.000 2.295 112 V HA -0.263 3.858 4.120 0.001 0.000 0.246 112 V C 2.518 178.424 176.094 -0.315 0.000 1.049 112 V CA 2.466 64.505 62.300 -0.436 0.000 1.024 112 V CB -0.985 30.458 31.823 -0.632 0.000 0.648 112 V HN 0.607 nan 8.190 nan 0.000 0.447 113 E N 0.827 120.871 120.200 -0.261 0.000 2.051 113 E HA -0.165 4.185 4.350 0.001 0.000 0.192 113 E C 2.249 178.756 176.600 -0.156 0.000 0.991 113 E CA 1.582 57.891 56.400 -0.152 0.000 0.799 113 E CB -0.682 28.976 29.700 -0.071 0.000 0.748 113 E HN 0.580 nan 8.360 nan 0.000 0.449 114 A N 0.496 123.130 122.820 -0.309 0.000 1.873 114 A HA -0.139 4.182 4.320 0.001 0.000 0.215 114 A C 2.491 179.628 177.584 -0.744 0.000 1.186 114 A CA 1.417 53.155 52.037 -0.499 0.000 0.616 114 A CB -0.723 17.788 19.000 -0.815 0.000 0.823 114 A HN 0.155 nan 8.150 nan 0.000 0.442 115 V N 0.087 119.561 119.914 -0.734 0.000 2.427 115 V HA -0.245 3.876 4.120 0.001 0.000 0.248 115 V C 2.428 178.385 176.094 -0.229 0.000 1.051 115 V CA 2.262 64.245 62.300 -0.529 0.000 1.048 115 V CB -0.644 30.890 31.823 -0.481 0.000 0.666 115 V HN 0.529 nan 8.190 nan 0.000 0.456 116 K N -0.070 120.271 120.400 -0.099 0.000 2.057 116 K HA -0.238 4.083 4.320 0.001 0.000 0.207 116 K C 2.242 178.858 176.600 0.027 0.000 1.049 116 K CA 1.844 58.132 56.287 0.002 0.000 0.931 116 K CB -0.140 32.356 32.500 -0.007 0.000 0.714 116 K HN 0.578 nan 8.250 nan 0.000 0.440 117 E N 1.041 121.253 120.200 0.021 0.000 2.072 117 E HA -0.204 4.146 4.350 0.001 0.000 0.191 117 E C 2.098 178.809 176.600 0.185 0.000 0.985 117 E CA 0.954 57.438 56.400 0.141 0.000 0.801 117 E CB -0.007 29.861 29.700 0.280 0.000 0.750 117 E HN 0.200 nan 8.360 nan 0.000 0.452 118 M N 0.365 119.994 119.600 0.048 0.000 2.108 118 M HA -0.180 4.300 4.480 0.001 0.000 0.261 118 M C 2.216 178.571 176.300 0.092 0.000 1.066 118 M CA 1.973 57.318 55.300 0.075 0.000 1.107 118 M CB -0.146 32.289 32.600 -0.275 0.000 1.356 118 M HN 0.255 nan 8.290 nan 0.000 0.406 119 A N -0.270 122.582 122.820 0.054 0.000 2.015 119 A HA -0.135 4.186 4.320 0.001 0.000 0.219 119 A C 2.115 179.740 177.584 0.069 0.000 1.163 119 A CA 1.894 53.973 52.037 0.070 0.000 0.646 119 A CB -0.868 18.244 19.000 0.187 0.000 0.806 119 A HN 0.738 nan 8.150 nan 0.000 0.448 120 S N -0.711 115.044 115.700 0.092 0.000 2.527 120 S HA 0.237 4.708 4.470 0.001 0.000 0.222 120 S C 0.643 175.293 174.600 0.083 0.000 0.985 120 S CA -0.338 57.910 58.200 0.081 0.000 0.921 120 S CB -0.634 62.617 63.200 0.084 0.000 0.772 120 S HN 0.381 nan 8.310 nan 0.000 0.529 121 L N 2.045 123.334 121.223 0.110 0.000 2.467 121 L HA 0.168 4.509 4.340 0.001 0.000 0.270 121 L C 0.663 177.581 176.870 0.079 0.000 1.205 121 L CA -0.298 54.608 54.840 0.111 0.000 0.828 121 L CB 0.268 42.422 42.059 0.159 0.000 1.101 121 L HN 0.322 nan 8.230 nan 0.000 0.479 122 Q N 2.149 121.989 119.800 0.067 0.000 2.392 122 Q HA 0.052 4.392 4.340 0.001 0.000 0.262 122 Q C 0.052 176.086 176.000 0.057 0.000 1.003 122 Q CA -0.336 55.499 55.803 0.052 0.000 0.888 122 Q CB 0.223 28.988 28.738 0.044 0.000 1.260 122 Q HN 0.488 nan 8.270 nan 0.000 0.435 123 N N 0.686 119.415 118.700 0.048 0.000 2.714 123 N HA -0.151 4.590 4.740 0.001 0.000 0.252 123 N C -1.272 174.277 175.510 0.066 0.000 1.014 123 N CA 1.252 54.333 53.050 0.052 0.000 0.735 123 N CB -1.244 37.273 38.487 0.050 0.000 0.924 123 N HN 0.536 nan 8.380 nan 0.000 0.540 124 T N 0.481 115.073 114.554 0.064 0.000 3.031 124 T HA 0.244 4.594 4.350 0.001 0.000 0.305 124 T C -0.939 173.788 174.700 0.045 0.000 0.985 124 T CA -0.730 61.416 62.100 0.077 0.000 1.008 124 T CB 2.052 70.983 68.868 0.105 0.000 1.005 124 T HN -0.071 nan 8.240 nan 0.000 0.444 125 D N 2.455 122.890 120.400 0.058 0.000 2.344 125 D HA 0.498 5.139 4.640 0.001 0.000 0.239 125 D C -0.456 175.846 176.300 0.003 0.000 1.064 125 D CA -0.279 53.723 54.000 0.002 0.000 0.829 125 D CB 2.166 43.032 40.800 0.111 0.000 1.129 125 D HN 0.212 nan 8.370 nan 0.000 0.506 126 V N 3.073 122.874 119.914 -0.189 0.000 2.459 126 V HA 0.497 4.618 4.120 0.001 0.000 0.295 126 V C -0.503 175.339 176.094 -0.419 0.000 1.029 126 V CA -0.643 61.570 62.300 -0.145 0.000 0.874 126 V CB 0.966 32.744 31.823 -0.075 0.000 0.985 126 V HN 0.333 nan 8.190 nan 0.000 0.438 127 F N 3.719 123.618 119.950 -0.085 0.000 2.551 127 F HA 0.610 5.138 4.527 0.001 0.000 0.316 127 F C 0.061 175.816 175.800 -0.075 0.000 1.089 127 F CA -0.705 57.231 58.000 -0.105 0.000 0.915 127 F CB 1.880 40.833 39.000 -0.078 0.000 1.186 127 F HN 0.237 nan 8.300 nan 0.000 0.456 128 I N 2.913 123.540 120.570 0.095 0.000 2.304 128 I HA 0.208 4.378 4.170 0.001 0.000 0.291 128 I C -0.745 175.383 176.117 0.019 0.000 1.018 128 I CA -0.345 60.971 61.300 0.027 0.000 1.260 128 I CB 0.930 38.931 38.000 0.002 0.000 1.390 128 I HN 0.494 nan 8.210 nan 0.000 0.475 129 C N 6.013 125.301 119.300 -0.020 0.000 2.264 129 C HA 0.632 5.093 4.460 0.001 0.000 0.322 129 C C 0.280 175.221 174.990 -0.081 0.000 1.210 129 C CA -0.017 58.971 59.018 -0.050 0.000 1.539 129 C CB 0.186 27.879 27.740 -0.080 0.000 2.167 129 C HN 0.835 nan 8.230 nan 0.000 0.463 130 T N 3.642 118.151 114.554 -0.076 0.000 2.900 130 T HA 0.588 4.939 4.350 0.001 0.000 0.295 130 T C -0.608 174.053 174.700 -0.065 0.000 1.044 130 T CA -0.188 61.862 62.100 -0.084 0.000 0.995 130 T CB 1.316 70.122 68.868 -0.103 0.000 1.072 130 T HN 0.625 nan 8.240 nan 0.000 0.473 131 S N 5.676 121.343 115.700 -0.055 0.000 2.420 131 S HA 0.523 4.994 4.470 0.001 0.000 0.313 131 S C -2.320 172.259 174.600 -0.035 0.000 1.079 131 S CA -0.914 57.271 58.200 -0.026 0.000 1.104 131 S CB 1.083 64.283 63.200 -0.000 0.000 0.969 131 S HN 0.664 nan 8.310 nan 0.000 0.471 132 P HA 0.302 nan 4.420 nan 0.000 0.277 132 P C 0.042 177.352 177.300 0.016 0.000 1.240 132 P CA -0.668 62.398 63.100 -0.056 0.000 0.798 132 P CB 0.508 32.205 31.700 -0.005 0.000 0.979 133 I N -1.206 119.384 120.570 0.034 0.000 3.138 133 I HA 0.160 4.330 4.170 0.001 0.000 0.288 133 I C 1.424 177.639 176.117 0.163 0.000 1.148 133 I CA -0.625 60.755 61.300 0.133 0.000 1.315 133 I CB 0.297 38.449 38.000 0.254 0.000 1.426 133 I HN 0.255 nan 8.210 nan 0.000 0.615 134 K N 1.113 121.615 120.400 0.170 0.000 2.057 134 K HA -0.007 4.314 4.320 0.001 0.000 0.207 134 K C 0.891 177.623 176.600 0.218 0.000 1.049 134 K CA 1.237 57.635 56.287 0.185 0.000 0.931 134 K CB -0.112 32.474 32.500 0.143 0.000 0.714 134 K HN 0.570 nan 8.250 nan 0.000 0.440 135 M N 2.211 121.904 119.600 0.155 0.000 2.266 135 M HA 0.018 4.498 4.480 0.001 0.000 0.340 135 M C -0.116 176.197 176.300 0.021 0.000 1.486 135 M CA 0.062 55.361 55.300 -0.000 0.000 1.209 135 M CB -0.056 32.577 32.600 0.055 0.000 1.714 135 M HN 0.054 nan 8.290 nan 0.000 0.459 136 F N 2.312 122.289 119.950 0.045 0.000 2.732 136 F HA 0.231 4.758 4.527 0.001 0.000 0.303 136 F C 1.430 177.222 175.800 -0.014 0.000 1.110 136 F CA -0.314 57.706 58.000 0.035 0.000 1.355 136 F CB -0.548 38.469 39.000 0.030 0.000 1.081 136 F HN 0.388 nan 8.300 nan 0.000 0.565 137 K N 1.095 121.286 120.400 -0.348 0.000 2.063 137 K HA -0.170 4.150 4.320 0.001 0.000 0.208 137 K C 0.941 177.350 176.600 -0.319 0.000 1.048 137 K CA 2.251 58.261 56.287 -0.462 0.000 0.928 137 K CB -0.537 31.405 32.500 -0.930 0.000 0.713 137 K HN 0.483 nan 8.250 nan 0.000 0.442 138 Y N -2.487 117.943 120.300 0.217 0.000 2.589 138 Y HA 0.165 4.716 4.550 0.001 0.000 0.271 138 Y C 2.343 178.446 175.900 0.338 0.000 1.107 138 Y CA -0.287 58.002 58.100 0.315 0.000 1.273 138 Y CB -1.011 37.649 38.460 0.332 0.000 1.266 138 Y HN 0.138 nan 8.280 nan 0.000 0.504 139 C N 2.507 122.048 119.300 0.402 0.000 2.359 139 C HA -0.166 4.295 4.460 0.001 0.000 0.277 139 C C -0.134 174.915 174.990 0.097 0.000 1.192 139 C CA 1.852 60.943 59.018 0.121 0.000 1.759 139 C CB -1.241 26.442 27.740 -0.096 0.000 2.038 139 C HN 0.317 nan 8.230 nan 0.000 0.448 140 P HA -0.154 nan 4.420 nan 0.000 0.214 140 P C 1.471 179.020 177.300 0.415 0.000 1.163 140 P CA 1.881 65.142 63.100 0.269 0.000 0.889 140 P CB -0.437 31.430 31.700 0.279 0.000 0.790 141 Y N 1.355 121.826 120.300 0.285 0.000 2.081 141 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 141 Y C 2.020 178.119 175.900 0.330 0.000 1.163 141 Y CA 1.723 59.987 58.100 0.273 0.000 1.135 141 Y CB -1.055 37.523 38.460 0.197 0.000 0.970 141 Y HN 0.010 nan 8.280 nan 0.000 0.498 142 E N -0.034 120.176 120.200 0.016 0.000 2.153 142 E HA -0.191 4.160 4.350 0.001 0.000 0.194 142 E C 2.114 178.846 176.600 0.221 0.000 0.988 142 E CA 1.226 57.647 56.400 0.034 0.000 0.811 142 E CB -0.088 29.831 29.700 0.366 0.000 0.746 142 E HN 0.524 nan 8.360 nan 0.000 0.466 143 K N -0.117 120.385 120.400 0.169 0.000 2.057 143 K HA -0.131 4.189 4.320 0.001 0.000 0.206 143 K C 1.870 178.560 176.600 0.150 0.000 1.050 143 K CA 1.124 57.482 56.287 0.118 0.000 0.935 143 K CB -0.105 32.357 32.500 -0.063 0.000 0.715 143 K HN 0.145 nan 8.250 nan 0.000 0.439 144 Y N 0.651 121.022 120.300 0.119 0.000 2.200 144 Y HA -0.197 4.353 4.550 0.001 0.000 0.290 144 Y C 2.431 178.414 175.900 0.139 0.000 1.137 144 Y CA 1.267 59.446 58.100 0.133 0.000 1.163 144 Y CB -0.386 38.137 38.460 0.105 0.000 0.988 144 Y HN 0.082 nan 8.280 nan 0.000 0.518 145 A N -0.894 122.032 122.820 0.176 0.000 1.933 145 A HA -0.251 4.070 4.320 0.001 0.000 0.218 145 A C 1.997 179.818 177.584 0.395 0.000 1.175 145 A CA 1.555 53.679 52.037 0.145 0.000 0.628 145 A CB -1.333 17.527 19.000 -0.234 0.000 0.814 145 A HN 0.730 nan 8.150 nan 0.000 0.444 146 W N 0.297 121.765 121.300 0.280 0.000 2.381 146 W HA -0.148 4.513 4.660 0.001 0.000 0.301 146 W C 2.072 178.715 176.519 0.207 0.000 1.205 146 W CA 2.124 59.593 57.345 0.206 0.000 1.285 146 W CB -0.143 29.427 29.460 0.183 0.000 1.133 146 W HN 0.110 nan 8.180 nan 0.000 0.521 147 V N 0.513 120.757 119.914 0.550 0.000 2.358 147 V HA -0.312 3.808 4.120 0.001 0.000 0.246 147 V C 2.220 178.485 176.094 0.286 0.000 1.047 147 V CA 2.352 64.946 62.300 0.490 0.000 1.035 147 V CB -0.928 31.124 31.823 0.383 0.000 0.658 147 V HN 0.283 nan 8.190 nan 0.000 0.452 148 E N 0.583 120.910 120.200 0.212 0.000 2.077 148 E HA -0.311 4.039 4.350 0.001 0.000 0.193 148 E C 2.314 178.897 176.600 -0.028 0.000 0.989 148 E CA 1.799 58.275 56.400 0.127 0.000 0.800 148 E CB -0.110 29.667 29.700 0.129 0.000 0.746 148 E HN 0.600 nan 8.360 nan 0.000 0.452 149 K N -0.641 119.671 120.400 -0.146 0.000 2.032 149 K HA -0.199 4.122 4.320 0.001 0.000 0.209 149 K C 1.731 177.900 176.600 -0.718 0.000 1.048 149 K CA 1.778 57.792 56.287 -0.456 0.000 0.927 149 K CB -0.172 31.920 32.500 -0.681 0.000 0.712 149 K HN 0.187 nan 8.250 nan 0.000 0.441 150 Y N -1.617 118.350 120.300 -0.555 0.000 2.503 150 Y HA 0.116 4.667 4.550 0.001 0.000 0.278 150 Y C 1.113 176.460 175.900 -0.922 0.000 1.111 150 Y CA 0.328 57.930 58.100 -0.830 0.000 1.270 150 Y CB 0.455 38.151 38.460 -1.274 0.000 1.063 150 Y HN 0.012 nan 8.280 nan 0.000 0.548 151 F N -0.943 118.881 119.950 -0.210 0.000 2.746 151 F HA 0.507 5.034 4.527 0.001 0.000 0.313 151 F C 1.189 176.931 175.800 -0.097 0.000 1.095 151 F CA 0.254 58.089 58.000 -0.275 0.000 1.224 151 F CB 0.521 39.158 39.000 -0.605 0.000 1.060 151 F HN -0.075 nan 8.300 nan 0.000 0.584 152 G N 0.895 109.744 108.800 0.081 0.000 2.699 152 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 152 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 152 G C -2.219 172.773 174.900 0.152 0.000 1.301 152 G CA -0.884 44.268 45.100 0.086 0.000 0.816 152 G HN -0.027 nan 8.290 nan 0.000 0.595 153 P HA -0.073 nan 4.420 nan 0.000 0.216 153 P C 1.320 178.697 177.300 0.128 0.000 1.154 153 P CA 1.785 64.953 63.100 0.114 0.000 0.865 153 P CB 0.050 31.795 31.700 0.074 0.000 0.789 154 D N -1.858 118.614 120.400 0.120 0.000 2.218 154 D HA -0.131 4.510 4.640 0.001 0.000 0.204 154 D C 1.565 177.916 176.300 0.085 0.000 0.976 154 D CA 0.868 54.921 54.000 0.089 0.000 0.853 154 D CB -0.784 40.059 40.800 0.071 0.000 0.939 154 D HN 0.205 nan 8.370 nan 0.000 0.481 155 F N 0.762 120.728 119.950 0.027 0.000 2.661 155 F HA 0.057 4.584 4.527 0.001 0.000 0.298 155 F C 1.996 177.793 175.800 -0.005 0.000 1.137 155 F CA 0.246 58.238 58.000 -0.014 0.000 1.454 155 F CB 0.026 39.036 39.000 0.016 0.000 1.103 155 F HN -0.113 nan 8.300 nan 0.000 0.577 156 L N -0.376 120.959 121.223 0.188 0.000 2.187 156 L HA -0.207 4.134 4.340 0.001 0.000 0.213 156 L C 2.144 179.080 176.870 0.110 0.000 1.100 156 L CA 0.999 55.955 54.840 0.193 0.000 0.765 156 L CB -0.592 41.610 42.059 0.237 0.000 0.904 156 L HN 0.066 nan 8.230 nan 0.000 0.437 157 E N 0.028 120.232 120.200 0.008 0.000 2.333 157 E HA -0.171 4.179 4.350 0.001 0.000 0.198 157 E C 1.648 178.192 176.600 -0.093 0.000 1.007 157 E CA 0.743 57.127 56.400 -0.027 0.000 0.845 157 E CB -0.021 29.633 29.700 -0.075 0.000 0.766 157 E HN 0.559 nan 8.360 nan 0.000 0.507 158 Q N -0.097 119.546 119.800 -0.263 0.000 2.280 158 Q HA 0.208 4.549 4.340 0.001 0.000 0.201 158 Q C 0.685 176.660 176.000 -0.043 0.000 0.890 158 Q CA -0.031 55.531 55.803 -0.403 0.000 0.947 158 Q CB 0.489 28.645 28.738 -0.970 0.000 1.081 158 Q HN 0.307 nan 8.270 nan 0.000 0.502 159 I N 1.013 121.604 120.570 0.035 0.000 2.395 159 I HA 0.170 4.341 4.170 0.001 0.000 0.289 159 I C -0.290 175.876 176.117 0.082 0.000 1.023 159 I CA -0.614 60.701 61.300 0.025 0.000 1.350 159 I CB 1.388 39.306 38.000 -0.136 0.000 1.409 159 I HN -0.299 nan 8.210 nan 0.000 0.507 160 V N 7.752 127.696 119.914 0.050 0.000 2.443 160 V HA 0.366 4.487 4.120 0.001 0.000 0.293 160 V C -0.163 175.929 176.094 -0.003 0.000 1.021 160 V CA -0.510 61.813 62.300 0.038 0.000 0.848 160 V CB 1.817 33.646 31.823 0.009 0.000 0.998 160 V HN 0.492 nan 8.190 nan 0.000 0.424 161 L N 4.362 125.597 121.223 0.020 0.000 2.272 161 L HA 0.786 5.126 4.340 0.001 0.000 0.289 161 L C -0.003 176.878 176.870 0.017 0.000 1.032 161 L CA 0.187 55.034 54.840 0.010 0.000 0.810 161 L CB 1.814 43.909 42.059 0.060 0.000 1.205 161 L HN 0.782 nan 8.230 nan 0.000 0.422 162 T N 2.479 117.034 114.554 0.001 0.000 2.957 162 T HA 0.293 4.644 4.350 0.001 0.000 0.336 162 T C 0.202 174.906 174.700 0.005 0.000 1.462 162 T CA -0.587 61.517 62.100 0.007 0.000 1.073 162 T CB 1.355 70.226 68.868 0.005 0.000 1.319 162 T HN 0.658 nan 8.240 nan 0.000 0.485 163 R N 1.342 121.852 120.500 0.016 0.000 2.317 163 R HA 0.217 4.558 4.340 0.001 0.000 0.208 163 R C -0.363 175.951 176.300 0.023 0.000 0.914 163 R CA -0.008 56.106 56.100 0.023 0.000 1.060 163 R CB 0.338 30.658 30.300 0.034 0.000 1.015 163 R HN 0.418 nan 8.270 nan 0.000 0.498 164 D N 0.499 120.913 120.400 0.023 0.000 2.421 164 D HA 0.120 4.761 4.640 0.001 0.000 0.254 164 D C 0.053 176.386 176.300 0.056 0.000 1.238 164 D CA -0.255 53.766 54.000 0.036 0.000 0.919 164 D CB 1.102 41.919 40.800 0.029 0.000 1.152 164 D HN -0.135 nan 8.370 nan 0.000 0.552 165 K N 0.771 121.219 120.400 0.080 0.000 2.400 165 K HA -0.008 4.312 4.320 0.001 0.000 0.194 165 K C 1.741 178.575 176.600 0.390 0.000 1.033 165 K CA 0.629 56.997 56.287 0.135 0.000 1.021 165 K CB 0.331 32.822 32.500 -0.016 0.000 0.808 165 K HN 0.412 nan 8.250 nan 0.000 0.505 166 T N -1.126 113.615 114.554 0.312 0.000 3.035 166 T HA -0.056 4.294 4.350 0.001 0.000 0.268 166 T C 1.861 176.578 174.700 0.029 0.000 1.109 166 T CA 0.880 63.086 62.100 0.175 0.000 1.119 166 T CB -0.360 68.513 68.868 0.008 0.000 0.900 166 T HN 0.088 nan 8.240 nan 0.000 0.503 167 V N -0.864 119.086 119.914 0.060 0.000 3.649 167 V HA 0.440 4.560 4.120 0.001 0.000 0.275 167 V C 0.550 176.658 176.094 0.024 0.000 1.281 167 V CA -0.626 61.679 62.300 0.009 0.000 1.143 167 V CB -0.714 31.109 31.823 0.000 0.000 0.892 167 V HN 0.294 nan 8.190 nan 0.000 0.441 168 V N 2.700 122.676 119.914 0.104 0.000 2.370 168 V HA 0.521 4.641 4.120 0.001 0.000 0.279 168 V C 0.563 176.747 176.094 0.150 0.000 1.029 168 V CA 0.265 62.612 62.300 0.080 0.000 0.870 168 V CB 1.312 33.175 31.823 0.067 0.000 0.984 168 V HN 0.637 nan 8.190 nan 0.000 0.451 169 S N 4.069 119.793 115.700 0.039 0.000 2.525 169 S HA 0.911 5.381 4.470 0.001 0.000 0.278 169 S C -0.204 174.451 174.600 0.093 0.000 1.234 169 S CA 0.073 58.303 58.200 0.049 0.000 1.058 169 S CB 1.718 64.906 63.200 -0.021 0.000 0.983 169 S HN 1.528 nan 8.310 nan 0.000 0.495 170 A N 1.845 124.778 122.820 0.187 0.000 2.483 170 A HA 0.551 4.871 4.320 0.001 0.000 0.294 170 A C -0.198 177.514 177.584 0.215 0.000 1.077 170 A CA -0.651 51.496 52.037 0.183 0.000 0.633 170 A CB 0.063 19.178 19.000 0.191 0.000 1.318 170 A HN 0.699 nan 8.150 nan 0.000 0.455 171 D N -0.587 119.921 120.400 0.180 0.000 2.240 171 D HA 0.216 4.857 4.640 0.001 0.000 0.206 171 D C -0.006 176.421 176.300 0.212 0.000 0.963 171 D CA 1.218 55.320 54.000 0.169 0.000 0.863 171 D CB 0.389 41.266 40.800 0.128 0.000 0.973 171 D HN 0.349 nan 8.370 nan 0.000 0.501 172 L N 0.706 122.049 121.223 0.200 0.000 2.434 172 L HA 0.410 4.750 4.340 0.001 0.000 0.260 172 L C -1.471 175.426 176.870 0.046 0.000 0.983 172 L CA -0.957 53.981 54.840 0.163 0.000 0.820 172 L CB 3.084 45.225 42.059 0.136 0.000 1.361 172 L HN -0.175 nan 8.230 nan 0.000 0.410 173 L N 3.637 124.817 121.223 -0.072 0.000 2.406 173 L HA 0.580 4.920 4.340 0.001 0.000 0.270 173 L C -1.178 175.615 176.870 -0.130 0.000 0.982 173 L CA 0.037 54.678 54.840 -0.333 0.000 0.843 173 L CB 1.432 42.851 42.059 -1.067 0.000 1.225 173 L HN 0.389 nan 8.230 nan 0.000 0.412 174 I N 5.157 125.687 120.570 -0.067 0.000 2.291 174 I HA 0.424 4.595 4.170 0.001 0.000 0.290 174 I C -0.639 175.456 176.117 -0.036 0.000 1.050 174 I CA -0.082 61.225 61.300 0.012 0.000 1.245 174 I CB 0.961 38.985 38.000 0.039 0.000 1.405 174 I HN 0.570 nan 8.210 nan 0.000 0.478 175 D N 5.500 125.928 120.400 0.046 0.000 2.859 175 D HA 0.064 4.704 4.640 0.001 0.000 0.223 175 D C -0.084 176.316 176.300 0.167 0.000 1.218 175 D CA -0.353 53.641 54.000 -0.010 0.000 0.850 175 D CB 2.358 42.997 40.800 -0.268 0.000 1.656 175 D HN 0.600 nan 8.370 nan 0.000 0.484 176 D N 2.052 122.537 120.400 0.142 0.000 2.355 176 D HA -0.059 4.581 4.640 0.001 0.000 0.218 176 D C 0.590 177.034 176.300 0.239 0.000 1.004 176 D CA -0.114 54.020 54.000 0.222 0.000 0.880 176 D CB 0.389 41.357 40.800 0.280 0.000 0.911 176 D HN 0.165 nan 8.370 nan 0.000 0.528 177 R N 1.148 121.658 120.500 0.018 0.000 2.298 177 R HA 0.193 4.534 4.340 0.001 0.000 0.310 177 R C -1.818 174.395 176.300 -0.146 0.000 1.068 177 R CA -1.284 54.575 56.100 -0.401 0.000 0.957 177 R CB 1.260 30.978 30.300 -0.970 0.000 1.003 177 R HN -0.194 nan 8.270 nan 0.000 0.454 178 P HA -0.123 nan 4.420 nan 0.000 0.215 178 P C -0.695 176.619 177.300 0.024 0.000 1.157 178 P CA 1.200 64.306 63.100 0.010 0.000 0.863 178 P CB 0.129 31.819 31.700 -0.016 0.000 0.787 179 D N 0.515 120.847 120.400 -0.113 0.000 2.443 179 D HA 0.141 4.781 4.640 0.001 0.000 0.221 179 D C -0.452 175.781 176.300 -0.113 0.000 1.097 179 D CA -0.250 53.711 54.000 -0.065 0.000 0.865 179 D CB 0.385 41.153 40.800 -0.053 0.000 1.034 179 D HN 0.159 nan 8.370 nan 0.000 0.511 180 I N 2.655 123.198 120.570 -0.045 0.000 2.371 180 I HA 0.170 4.340 4.170 0.001 0.000 0.282 180 I C 0.338 176.510 176.117 0.091 0.000 1.031 180 I CA -0.327 60.941 61.300 -0.054 0.000 1.180 180 I CB 1.299 39.178 38.000 -0.202 0.000 1.336 180 I HN 0.368 nan 8.210 nan 0.000 0.467 181 T N 1.513 116.098 114.554 0.051 0.000 2.888 181 T HA 0.971 5.321 4.350 0.001 0.000 0.288 181 T C -0.069 174.659 174.700 0.047 0.000 1.063 181 T CA -0.711 61.421 62.100 0.054 0.000 1.010 181 T CB 2.720 71.607 68.868 0.031 0.000 1.214 181 T HN 0.698 nan 8.240 nan 0.000 0.533 182 G N -0.740 108.076 108.800 0.027 0.000 2.393 182 G HA2 0.550 4.510 3.960 0.001 0.000 0.264 182 G HA3 0.550 4.510 3.960 0.001 0.000 0.264 182 G C 0.629 175.528 174.900 -0.001 0.000 1.221 182 G CA 0.018 45.130 45.100 0.020 0.000 0.912 182 G HN 1.089 nan 8.290 nan 0.000 0.483 183 A N -0.864 121.953 122.820 -0.005 0.000 2.067 183 A HA 0.318 4.639 4.320 0.001 0.000 0.219 183 A C 1.075 178.638 177.584 -0.035 0.000 1.158 183 A CA 2.231 54.258 52.037 -0.017 0.000 0.661 183 A CB -0.244 18.748 19.000 -0.014 0.000 0.801 183 A HN 0.595 nan 8.150 nan 0.000 0.452 184 E N 0.499 120.668 120.200 -0.052 0.000 2.081 184 E HA 0.283 4.634 4.350 0.001 0.000 0.281 184 E C -1.698 174.838 176.600 -0.107 0.000 0.986 184 E CA -2.721 53.626 56.400 -0.088 0.000 0.796 184 E CB 1.122 30.747 29.700 -0.126 0.000 1.085 184 E HN 0.160 nan 8.360 nan 0.000 0.398 185 P HA -0.066 nan 4.420 nan 0.000 0.223 185 P C -0.138 177.091 177.300 -0.118 0.000 1.151 185 P CA 0.779 63.830 63.100 -0.083 0.000 0.787 185 P CB 0.217 31.882 31.700 -0.059 0.000 0.788 186 T N -3.025 111.438 114.554 -0.153 0.000 3.317 186 T HA 0.494 4.844 4.350 0.001 0.000 0.361 186 T C -2.948 171.576 174.700 -0.293 0.000 1.499 186 T CA -2.277 59.711 62.100 -0.187 0.000 1.529 186 T CB 0.524 69.315 68.868 -0.128 0.000 0.997 186 T HN -0.139 nan 8.240 nan 0.000 0.624 187 P HA 0.112 nan 4.420 nan 0.000 0.267 187 P C 1.149 178.059 177.300 -0.650 0.000 1.200 187 P CA -0.235 62.363 63.100 -0.837 0.000 0.772 187 P CB 0.705 31.335 31.700 -1.783 0.000 0.855 188 S N 1.050 116.419 115.700 -0.551 0.000 2.461 188 S HA -0.010 4.460 4.470 0.001 0.000 0.228 188 S C 0.609 175.137 174.600 -0.121 0.000 1.005 188 S CA -0.193 57.855 58.200 -0.253 0.000 0.942 188 S CB -0.597 62.524 63.200 -0.132 0.000 0.776 188 S HN 0.595 nan 8.310 nan 0.000 0.514 189 W N 1.500 122.801 121.300 0.003 0.000 2.283 189 W HA 0.615 5.275 4.660 0.000 0.000 0.341 189 W C 0.019 176.560 176.519 0.036 0.000 1.206 189 W CA -0.941 56.415 57.345 0.019 0.000 1.294 189 W CB 0.327 29.797 29.460 0.016 0.000 1.154 189 W HN 0.102 nan 8.180 nan 0.000 0.613 190 E N 1.438 121.911 120.200 0.456 0.000 2.174 190 E HA 0.044 4.395 4.350 0.001 0.000 0.282 190 E C -0.937 175.907 176.600 0.407 0.000 0.992 190 E CA -0.540 56.070 56.400 0.350 0.000 0.803 190 E CB 0.817 30.632 29.700 0.191 0.000 1.090 190 E HN 0.542 nan 8.360 nan 0.000 0.396 191 H N 4.392 123.642 119.070 0.300 0.000 2.723 191 H HA 0.269 4.825 4.556 0.001 0.000 0.294 191 H C -1.085 174.256 175.328 0.022 0.000 1.079 191 H CA -0.796 55.300 56.048 0.079 0.000 1.411 191 H CB 0.807 30.631 29.762 0.104 0.000 1.439 191 H HN 0.189 nan 8.280 nan 0.000 0.474 192 V N 7.468 127.417 119.914 0.058 0.000 2.370 192 V HA 0.033 4.153 4.120 0.001 0.000 0.279 192 V C 0.009 175.992 176.094 -0.184 0.000 1.029 192 V CA -0.752 61.487 62.300 -0.102 0.000 0.870 192 V CB 1.150 32.969 31.823 -0.006 0.000 0.984 192 V HN 0.588 nan 8.190 nan 0.000 0.451 193 L N 6.257 127.253 121.223 -0.379 0.000 2.369 193 L HA 0.366 4.707 4.340 0.001 0.000 0.279 193 L C -0.462 176.310 176.870 -0.163 0.000 1.108 193 L CA 0.360 55.033 54.840 -0.278 0.000 0.852 193 L CB 0.128 41.990 42.059 -0.328 0.000 1.169 193 L HN 0.550 nan 8.230 nan 0.000 0.452 194 F N 4.449 124.290 119.950 -0.182 0.000 2.445 194 F HA 0.292 4.820 4.527 0.001 0.000 0.359 194 F C 0.775 176.439 175.800 -0.227 0.000 1.101 194 F CA -0.189 57.666 58.000 -0.241 0.000 1.177 194 F CB 0.539 39.409 39.000 -0.217 0.000 1.110 194 F HN 0.558 nan 8.300 nan 0.000 0.522 195 T N 5.814 119.955 114.554 -0.689 0.000 2.928 195 T HA 0.495 4.845 4.350 0.001 0.000 0.305 195 T C -0.025 174.489 174.700 -0.310 0.000 1.035 195 T CA 0.267 62.082 62.100 -0.476 0.000 1.145 195 T CB 0.433 69.008 68.868 -0.488 0.000 0.963 195 T HN 0.764 nan 8.240 nan 0.000 0.545 196 A N 1.173 123.820 122.820 -0.288 0.000 2.556 196 A HA 0.539 4.860 4.320 0.001 0.000 0.294 196 A C 1.565 178.961 177.584 -0.314 0.000 1.091 196 A CA -0.634 51.240 52.037 -0.272 0.000 0.704 196 A CB 0.254 19.001 19.000 -0.422 0.000 1.300 196 A HN 1.064 nan 8.150 nan 0.000 0.406 197 C N -0.313 118.893 119.300 -0.157 0.000 2.391 197 C HA -0.196 4.265 4.460 0.001 0.000 0.276 197 C C 2.191 177.152 174.990 -0.048 0.000 1.217 197 C CA 2.050 61.031 59.018 -0.061 0.000 1.766 197 C CB -2.162 25.612 27.740 0.056 0.000 2.046 197 C HN 1.109 nan 8.230 nan 0.000 0.475 198 H N 2.494 121.587 119.070 0.039 0.000 2.546 198 H HA 0.080 4.637 4.556 0.001 0.000 0.277 198 H C 1.359 176.713 175.328 0.043 0.000 1.004 198 H CA 1.524 57.597 56.048 0.043 0.000 1.231 198 H CB -0.754 29.011 29.762 0.006 0.000 1.382 198 H HN 0.738 nan 8.280 nan 0.000 0.580 199 N N 0.330 118.891 118.700 -0.232 0.000 2.159 199 N HA -0.094 4.646 4.740 0.001 0.000 0.217 199 N C 1.374 176.806 175.510 -0.131 0.000 1.223 199 N CA 0.344 53.346 53.050 -0.080 0.000 0.896 199 N CB -0.231 38.203 38.487 -0.089 0.000 1.064 199 N HN 0.666 nan 8.380 nan 0.000 0.518 200 Q N 0.035 119.709 119.800 -0.209 0.000 2.248 200 Q HA -0.210 4.131 4.340 0.001 0.000 0.208 200 Q C 0.393 176.194 176.000 -0.332 0.000 0.984 200 Q CA 1.699 57.319 55.803 -0.305 0.000 0.875 200 Q CB -0.697 27.801 28.738 -0.399 0.000 0.910 200 Q HN 0.604 nan 8.270 nan 0.000 0.433 201 H N -0.152 118.899 119.070 -0.032 0.000 2.551 201 H HA 0.333 4.889 4.556 0.001 0.000 0.271 201 H C -0.090 175.229 175.328 -0.016 0.000 0.984 201 H CA -0.420 55.617 56.048 -0.017 0.000 1.164 201 H CB 0.381 30.140 29.762 -0.004 0.000 1.437 201 H HN 0.089 nan 8.280 nan 0.000 0.550 202 L N 2.047 123.303 121.223 0.055 0.000 2.462 202 L HA 0.025 4.366 4.340 0.001 0.000 0.272 202 L C 0.458 177.329 176.870 0.003 0.000 1.166 202 L CA 0.130 54.988 54.840 0.030 0.000 0.880 202 L CB 0.671 42.737 42.059 0.012 0.000 1.142 202 L HN 0.339 nan 8.230 nan 0.000 0.473 203 Q N 4.207 124.014 119.800 0.011 0.000 2.294 203 Q HA 0.426 4.767 4.340 0.001 0.000 0.257 203 Q C -1.127 174.866 176.000 -0.012 0.000 0.955 203 Q CA -0.538 55.265 55.803 -0.000 0.000 0.936 203 Q CB 0.987 29.730 28.738 0.009 0.000 1.188 203 Q HN 0.551 nan 8.270 nan 0.000 0.420 204 L N 3.150 124.357 121.223 -0.027 0.000 2.343 204 L HA 0.330 4.671 4.340 0.001 0.000 0.275 204 L C 0.145 177.002 176.870 -0.023 0.000 1.056 204 L CA -1.010 53.809 54.840 -0.035 0.000 0.804 204 L CB 1.448 43.467 42.059 -0.066 0.000 1.203 204 L HN 0.548 nan 8.230 nan 0.000 0.440 205 Q N 2.387 122.176 119.800 -0.017 0.000 2.288 205 Q HA 0.285 4.625 4.340 0.001 0.000 0.258 205 Q C -2.226 173.768 176.000 -0.011 0.000 0.957 205 Q CA -1.741 54.057 55.803 -0.009 0.000 0.919 205 Q CB 1.064 29.800 28.738 -0.002 0.000 1.185 205 Q HN 0.265 nan 8.270 nan 0.000 0.408 206 P HA -0.005 nan 4.420 nan 0.000 0.267 206 P C -1.847 175.451 177.300 -0.002 0.000 1.200 206 P CA -0.605 62.491 63.100 -0.007 0.000 0.772 206 P CB 0.157 31.855 31.700 -0.004 0.000 0.855 207 P HA 0.168 nan 4.420 nan 0.000 0.249 207 P C -0.301 176.993 177.300 -0.009 0.000 1.583 207 P CA -0.054 63.045 63.100 -0.002 0.000 0.988 207 P CB 0.504 32.207 31.700 0.005 0.000 1.530 208 R N 1.714 122.202 120.500 -0.019 0.000 2.570 208 R HA 0.203 4.543 4.340 0.001 0.000 0.277 208 R C 1.053 177.313 176.300 -0.067 0.000 1.039 208 R CA 0.377 56.449 56.100 -0.047 0.000 1.065 208 R CB 0.333 30.596 30.300 -0.062 0.000 0.964 208 R HN 0.376 nan 8.270 nan 0.000 0.428 209 R N 1.553 121.998 120.500 -0.091 0.000 2.905 209 R HA 0.595 4.935 4.340 0.001 0.000 0.260 209 R C -0.656 175.540 176.300 -0.174 0.000 1.086 209 R CA -1.171 54.870 56.100 -0.099 0.000 0.978 209 R CB 1.588 31.859 30.300 -0.049 0.000 1.215 209 R HN 0.431 nan 8.270 nan 0.000 0.480 210 R N -0.144 120.226 120.500 -0.218 0.000 2.892 210 R HA 0.500 4.840 4.340 0.001 0.000 0.265 210 R C -1.289 174.783 176.300 -0.380 0.000 1.025 210 R CA -1.168 54.702 56.100 -0.384 0.000 0.982 210 R CB 1.614 31.512 30.300 -0.671 0.000 1.185 210 R HN 0.401 nan 8.270 nan 0.000 0.484 211 L N 1.599 122.561 121.223 -0.435 0.000 2.342 211 L HA 0.343 4.683 4.340 0.001 0.000 0.276 211 L C -0.060 176.421 176.870 -0.648 0.000 0.997 211 L CA -0.170 54.464 54.840 -0.343 0.000 0.838 211 L CB 1.000 42.920 42.059 -0.232 0.000 1.224 211 L HN 0.629 nan 8.230 nan 0.000 0.416 212 H N 1.546 120.381 119.070 -0.392 0.000 2.491 212 H HA 0.236 4.792 4.556 0.001 0.000 0.290 212 H C 0.589 175.556 175.328 -0.601 0.000 1.050 212 H CA 0.792 56.577 56.048 -0.439 0.000 1.309 212 H CB 0.128 29.740 29.762 -0.251 0.000 1.392 212 H HN 0.710 nan 8.280 nan 0.000 0.554 213 S N -3.044 112.332 115.700 -0.541 0.000 2.701 213 S HA -0.035 4.435 4.470 0.001 0.000 0.267 213 S C -0.736 173.781 174.600 -0.139 0.000 1.034 213 S CA -0.982 56.948 58.200 -0.450 0.000 0.867 213 S CB -0.612 62.522 63.200 -0.110 0.000 1.123 213 S HN 0.242 nan 8.310 nan 0.000 0.470 214 W N 0.728 122.212 121.300 0.307 0.000 2.825 214 W HA 0.332 4.993 4.660 0.001 0.000 0.243 214 W C 2.364 179.067 176.519 0.306 0.000 1.293 214 W CA 0.452 57.988 57.345 0.318 0.000 1.403 214 W CB -0.069 29.518 29.460 0.212 0.000 1.134 214 W HN 0.877 nan 8.180 nan 0.000 0.666 215 A N -0.575 122.456 122.820 0.351 0.000 2.072 215 A HA -0.059 4.261 4.320 0.001 0.000 0.216 215 A C 0.889 178.589 177.584 0.194 0.000 1.156 215 A CA 0.596 52.783 52.037 0.251 0.000 0.701 215 A CB -0.411 18.679 19.000 0.149 0.000 0.816 215 A HN 0.041 nan 8.150 nan 0.000 0.458 216 D N 0.331 120.833 120.400 0.171 0.000 2.363 216 D HA 0.068 4.709 4.640 0.001 0.000 0.240 216 D C -0.475 175.916 176.300 0.151 0.000 1.236 216 D CA -0.235 53.832 54.000 0.112 0.000 0.927 216 D CB 0.445 41.296 40.800 0.085 0.000 1.150 216 D HN 0.078 nan 8.370 nan 0.000 0.458 217 D N 2.222 122.656 120.400 0.057 0.000 2.545 217 D HA -0.018 4.622 4.640 0.001 0.000 0.227 217 D C 1.105 177.412 176.300 0.012 0.000 1.150 217 D CA -0.363 53.615 54.000 -0.037 0.000 1.046 217 D CB -0.313 40.453 40.800 -0.057 0.000 1.098 217 D HN 0.444 nan 8.370 nan 0.000 0.502 218 W N 2.755 124.128 121.300 0.122 0.000 2.467 218 W HA -0.045 4.616 4.660 0.001 0.000 0.275 218 W C 1.015 177.614 176.519 0.133 0.000 1.239 218 W CA -0.033 57.398 57.345 0.143 0.000 1.266 218 W CB -0.479 29.154 29.460 0.287 0.000 1.112 218 W HN 0.162 nan 8.180 nan 0.000 0.576 219 K N 1.109 121.214 120.400 -0.493 0.000 2.097 219 K HA -0.078 4.243 4.320 0.001 0.000 0.206 219 K C 2.584 179.127 176.600 -0.096 0.000 1.049 219 K CA 1.796 57.858 56.287 -0.375 0.000 0.933 219 K CB -0.414 31.701 32.500 -0.640 0.000 0.717 219 K HN 0.121 nan 8.250 nan 0.000 0.442 220 A N 1.403 124.168 122.820 -0.092 0.000 1.933 220 A HA -0.129 4.192 4.320 0.001 0.000 0.218 220 A C 2.073 179.675 177.584 0.030 0.000 1.175 220 A CA 1.184 53.204 52.037 -0.029 0.000 0.628 220 A CB -0.502 18.479 19.000 -0.033 0.000 0.814 220 A HN 0.164 nan 8.150 nan 0.000 0.444 221 I N -0.973 119.641 120.570 0.074 0.000 2.202 221 I HA -0.221 3.950 4.170 0.001 0.000 0.242 221 I C 2.244 178.434 176.117 0.121 0.000 1.091 221 I CA 0.854 62.215 61.300 0.101 0.000 1.368 221 I CB -0.319 37.761 38.000 0.133 0.000 1.058 221 I HN 0.222 nan 8.210 nan 0.000 0.410 222 L N 0.492 121.815 121.223 0.168 0.000 2.046 222 L HA -0.243 4.097 4.340 0.001 0.000 0.208 222 L C 2.055 178.993 176.870 0.113 0.000 1.077 222 L CA 1.844 56.788 54.840 0.172 0.000 0.747 222 L CB -0.856 41.353 42.059 0.249 0.000 0.896 222 L HN 0.200 nan 8.230 nan 0.000 0.432 223 D N -1.060 119.388 120.400 0.080 0.000 2.178 223 D HA -0.148 4.493 4.640 0.001 0.000 0.201 223 D C 2.314 178.643 176.300 0.048 0.000 0.980 223 D CA 1.452 55.483 54.000 0.053 0.000 0.842 223 D CB -0.170 40.644 40.800 0.023 0.000 0.948 223 D HN 0.430 nan 8.370 nan 0.000 0.472 224 S N -0.220 115.511 115.700 0.050 0.000 2.507 224 S HA -0.057 4.413 4.470 0.001 0.000 0.235 224 S C 1.484 176.114 174.600 0.051 0.000 0.988 224 S CA 0.570 58.796 58.200 0.044 0.000 0.944 224 S CB 0.080 63.305 63.200 0.042 0.000 0.762 224 S HN 0.035 nan 8.310 nan 0.000 0.526 225 K N 0.743 121.182 120.400 0.065 0.000 2.354 225 K HA 0.286 4.606 4.320 0.001 0.000 0.194 225 K C 0.479 177.117 176.600 0.064 0.000 1.038 225 K CA 0.011 56.340 56.287 0.069 0.000 1.052 225 K CB 0.231 32.785 32.500 0.090 0.000 0.861 225 K HN 0.445 nan 8.250 nan 0.000 0.535 226 R N 2.256 122.792 120.500 0.060 0.000 2.582 226 R HA 0.166 4.507 4.340 0.001 0.000 0.271 226 R C -1.636 174.689 176.300 0.042 0.000 1.078 226 R CA -1.189 54.944 56.100 0.054 0.000 1.127 226 R CB -0.315 30.017 30.300 0.053 0.000 1.038 226 R HN 0.045 nan 8.270 nan 0.000 0.500 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.118 63.100 0.030 0.000 0.800 227 P CB 0.000 31.717 31.700 0.029 0.000 0.726