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 1o4z_1_C DATA FIRST_RESID 58 DATA SEQUENCE VDWKDIPVPA DAGPNMKWEF QEISDNFEYE APADNKGSEF LEKWDDFYHN DATA SEQUENCE AWAGPGLTEW KRDRSYVADG ELKMWATRKP GSDKINMGCI TSKTRVVYPV DATA SEQUENCE YIEARAKVMN STLASDVWLL SADDTQEIDI LEAYGADYSE SAGKDHSYFS DATA SEQUENCE KKVHISHHVF IRDPFQDYQP KDAGSWFEDG TVWNKEFHRF GVYWRDPWHL DATA SEQUENCE EYYIDGVLVR TVSGKDIIDP KHFTNTTDPG NTEIDTRTGL NKEMDIIINT DATA SEQUENCE EDQTWRSSPA SGLQSNTYTP TDNELSNIEN NTFGVDWIRI YKPVEK 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.130 176.094 0.059 0.000 1.182 58 V CA 0.000 62.320 62.300 0.034 0.000 1.235 58 V CB 0.000 31.843 31.823 0.033 0.000 1.184 59 D N 4.782 125.220 120.400 0.062 0.000 2.553 59 D HA 0.347 4.987 4.640 0.000 0.000 0.249 59 D C 1.096 177.470 176.300 0.125 0.000 1.062 59 D CA -0.194 53.882 54.000 0.127 0.000 1.085 59 D CB 1.284 42.182 40.800 0.163 0.000 1.350 59 D HN 0.934 nan 8.370 nan 0.000 0.575 60 W N 0.758 121.899 121.300 -0.265 0.000 2.359 60 W HA -0.081 4.579 4.660 0.000 0.000 0.275 60 W C 0.777 177.033 176.519 -0.439 0.000 1.217 60 W CA 0.731 57.718 57.345 -0.597 0.000 1.196 60 W CB -1.110 27.553 29.460 -1.329 0.000 1.129 60 W HN 0.318 nan 8.180 nan 0.000 0.566 61 K N 0.137 120.217 120.400 -0.534 0.000 2.314 61 K HA -0.052 4.268 4.320 0.000 0.000 0.198 61 K C 1.188 177.638 176.600 -0.250 0.000 1.045 61 K CA 0.892 56.853 56.287 -0.544 0.000 0.988 61 K CB -0.123 31.945 32.500 -0.721 0.000 0.783 61 K HN -0.008 nan 8.250 nan 0.000 0.484 62 D N 1.102 121.411 120.400 -0.153 0.000 2.347 62 D HA 0.008 4.648 4.640 0.000 0.000 0.215 62 D C 0.620 176.875 176.300 -0.074 0.000 0.976 62 D CA 0.539 54.484 54.000 -0.090 0.000 0.884 62 D CB 0.143 40.917 40.800 -0.043 0.000 0.915 62 D HN 0.168 nan 8.370 nan 0.000 0.526 63 I N 2.732 123.257 120.570 -0.075 0.000 2.471 63 I HA 0.084 4.254 4.170 0.000 0.000 0.286 63 I C -1.992 174.052 176.117 -0.121 0.000 1.079 63 I CA -1.722 59.553 61.300 -0.042 0.000 1.398 63 I CB 0.632 38.658 38.000 0.044 0.000 1.403 63 I HN -0.308 nan 8.210 nan 0.000 0.530 64 P HA 0.015 nan 4.420 nan 0.000 0.268 64 P C -0.511 176.588 177.300 -0.336 0.000 1.205 64 P CA -0.297 62.682 63.100 -0.202 0.000 0.771 64 P CB 0.650 32.270 31.700 -0.134 0.000 0.858 65 V N 3.721 123.296 119.914 -0.565 0.000 2.488 65 V HA 0.239 4.359 4.120 0.000 0.000 0.277 65 V C -1.500 174.113 176.094 -0.802 0.000 1.046 65 V CA -1.372 60.368 62.300 -0.933 0.000 0.986 65 V CB 0.769 31.597 31.823 -1.659 0.000 0.989 65 V HN 0.509 nan 8.190 nan 0.000 0.475 66 P HA 0.130 nan 4.420 nan 0.000 0.225 66 P C 0.643 177.517 177.300 -0.710 0.000 1.156 66 P CA 0.892 63.632 63.100 -0.600 0.000 0.787 66 P CB 0.163 31.586 31.700 -0.461 0.000 0.802 67 A N 0.752 122.859 122.820 -1.189 0.000 2.346 67 A HA 0.174 4.494 4.320 0.000 0.000 0.252 67 A C 0.093 177.633 177.584 -0.073 0.000 1.089 67 A CA -0.061 51.592 52.037 -0.640 0.000 0.797 67 A CB -0.295 18.181 19.000 -0.873 0.000 1.047 67 A HN -0.022 nan 8.150 nan 0.000 0.494 68 D N 0.817 121.313 120.400 0.160 0.000 2.412 68 D HA 0.489 5.129 4.640 0.000 0.000 0.224 68 D C 0.976 177.321 176.300 0.075 0.000 1.093 68 D CA 0.384 54.485 54.000 0.168 0.000 0.850 68 D CB 1.173 42.064 40.800 0.153 0.000 1.046 68 D HN 0.471 nan 8.370 nan 0.000 0.507 69 A N 3.003 125.686 122.820 -0.229 0.000 2.076 69 A HA 0.339 4.659 4.320 0.000 0.000 0.220 69 A C 1.307 178.654 177.584 -0.395 0.000 1.160 69 A CA 1.308 52.835 52.037 -0.850 0.000 0.653 69 A CB -0.682 17.486 19.000 -1.386 0.000 0.801 69 A HN 0.965 nan 8.150 nan 0.000 0.455 70 G N -1.873 106.811 108.800 -0.195 0.000 2.525 70 G HA2 0.092 4.052 3.960 0.000 0.000 0.685 70 G HA3 0.092 4.052 3.960 0.000 0.000 0.685 70 G C -3.182 171.649 174.900 -0.115 0.000 1.290 70 G CA -0.469 44.564 45.100 -0.112 0.000 0.915 70 G HN 0.350 nan 8.290 nan 0.000 0.548 71 P HA 0.280 nan 4.420 nan 0.000 0.276 71 P C 0.396 177.649 177.300 -0.078 0.000 1.235 71 P CA 0.195 63.257 63.100 -0.064 0.000 0.772 71 P CB 0.800 32.475 31.700 -0.043 0.000 0.871 72 N N 1.727 120.383 118.700 -0.075 0.000 2.708 72 N HA -0.160 4.580 4.740 0.000 0.000 0.251 72 N C -0.706 174.739 175.510 -0.108 0.000 1.017 72 N CA 0.976 53.979 53.050 -0.078 0.000 0.742 72 N CB -0.854 37.597 38.487 -0.060 0.000 0.943 72 N HN 0.349 nan 8.380 nan 0.000 0.539 73 M N -0.188 119.321 119.600 -0.152 0.000 2.602 73 M HA 0.415 4.895 4.480 0.000 0.000 0.312 73 M C 0.431 176.567 176.300 -0.272 0.000 1.181 73 M CA -0.600 54.567 55.300 -0.222 0.000 0.910 73 M CB 2.021 34.443 32.600 -0.296 0.000 1.723 73 M HN 0.253 nan 8.290 nan 0.000 0.459 74 K N -0.259 119.965 120.400 -0.293 0.000 2.444 74 K HA 0.670 4.990 4.320 0.000 0.000 0.252 74 K C -1.842 174.552 176.600 -0.343 0.000 0.993 74 K CA -0.792 55.329 56.287 -0.275 0.000 0.847 74 K CB 1.508 33.942 32.500 -0.110 0.000 1.340 74 K HN 0.550 nan 8.250 nan 0.000 0.446 75 W N 1.452 122.702 121.300 -0.082 0.000 2.331 75 W HA 0.255 4.915 4.660 0.000 0.000 0.306 75 W C -0.212 176.385 176.519 0.129 0.000 1.162 75 W CA -0.178 57.147 57.345 -0.034 0.000 1.232 75 W CB 1.347 30.661 29.460 -0.243 0.000 1.235 75 W HN 0.584 nan 8.180 nan 0.000 0.479 76 E N 4.656 125.098 120.200 0.403 0.000 2.109 76 E HA 0.139 4.490 4.350 0.000 0.000 0.278 76 E C -0.809 175.942 176.600 0.251 0.000 0.954 76 E CA -1.017 55.546 56.400 0.272 0.000 0.779 76 E CB 0.591 30.358 29.700 0.111 0.000 1.093 76 E HN 0.358 nan 8.360 nan 0.000 0.401 77 F N 4.207 124.143 119.950 -0.023 0.000 2.623 77 F HA -0.039 4.488 4.527 0.000 0.000 0.383 77 F C -0.063 175.541 175.800 -0.326 0.000 1.077 77 F CA 0.413 58.110 58.000 -0.504 0.000 1.268 77 F CB 0.535 39.271 39.000 -0.440 0.000 1.053 77 F HN 0.409 nan 8.300 nan 0.000 0.571 78 Q N 5.565 124.742 119.800 -1.038 0.000 2.256 78 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 78 Q C 0.777 176.211 176.000 -0.945 0.000 0.936 78 Q CA -0.553 54.828 55.803 -0.703 0.000 0.903 78 Q CB 1.531 29.988 28.738 -0.470 0.000 1.263 78 Q HN 0.669 nan 8.270 nan 0.000 0.440 79 E N 1.576 121.515 120.200 -0.435 0.000 2.347 79 E HA -0.087 4.263 4.350 0.000 0.000 0.196 79 E C 1.598 178.064 176.600 -0.223 0.000 1.008 79 E CA 0.481 56.749 56.400 -0.220 0.000 0.852 79 E CB -0.056 29.605 29.700 -0.065 0.000 0.783 79 E HN 0.666 nan 8.360 nan 0.000 0.505 80 I N -1.280 119.114 120.570 -0.294 0.000 3.083 80 I HA -0.029 4.141 4.170 0.000 0.000 0.273 80 I C 0.763 176.730 176.117 -0.251 0.000 1.297 80 I CA -0.026 61.101 61.300 -0.289 0.000 1.452 80 I CB -0.186 37.629 38.000 -0.310 0.000 1.078 80 I HN -0.290 nan 8.210 nan 0.000 0.484 81 S N 1.503 117.036 115.700 -0.277 0.000 2.569 81 S HA 0.077 4.547 4.470 0.000 0.000 0.274 81 S C 0.012 174.739 174.600 0.213 0.000 1.353 81 S CA 0.145 58.316 58.200 -0.048 0.000 1.023 81 S CB 0.423 63.449 63.200 -0.290 0.000 0.876 81 S HN 0.474 nan 8.310 nan 0.000 0.540 82 D N 0.085 120.672 120.400 0.312 0.000 2.966 82 D HA 0.233 4.873 4.640 0.000 0.000 0.222 82 D C -0.469 175.578 176.300 -0.421 0.000 1.292 82 D CA -0.636 53.340 54.000 -0.040 0.000 0.907 82 D CB 0.819 41.497 40.800 -0.204 0.000 1.621 82 D HN 0.451 nan 8.370 nan 0.000 0.557 83 N N 3.000 121.311 118.700 -0.648 0.000 2.230 83 N HA 0.037 4.777 4.740 0.000 0.000 0.202 83 N C 0.146 175.464 175.510 -0.321 0.000 1.119 83 N CA -0.291 52.301 53.050 -0.763 0.000 0.851 83 N CB -0.497 37.057 38.487 -1.555 0.000 0.990 83 N HN 0.371 nan 8.380 nan 0.000 0.497 84 F N 0.455 120.320 119.950 -0.142 0.000 3.067 84 F HA -0.186 4.341 4.527 0.000 0.000 0.279 84 F C 0.350 175.862 175.800 -0.480 0.000 0.945 84 F CA 0.229 57.962 58.000 -0.446 0.000 0.948 84 F CB -2.165 36.621 39.000 -0.356 0.000 0.898 84 F HN 0.205 nan 8.300 nan 0.000 0.746 85 E N 0.234 120.352 120.200 -0.136 0.000 2.311 85 E HA 0.099 4.449 4.350 0.000 0.000 0.198 85 E C 0.076 176.729 176.600 0.088 0.000 1.115 85 E CA 0.195 56.572 56.400 -0.039 0.000 1.140 85 E CB -0.097 29.596 29.700 -0.011 0.000 1.204 85 E HN 0.662 nan 8.360 nan 0.000 0.446 86 Y N -2.162 118.201 120.300 0.105 0.000 2.698 86 Y HA 0.606 5.156 4.550 0.000 0.000 0.332 86 Y C 0.013 175.983 175.900 0.117 0.000 1.119 86 Y CA -1.511 56.654 58.100 0.108 0.000 1.109 86 Y CB 0.740 39.280 38.460 0.134 0.000 1.308 86 Y HN -0.318 nan 8.280 nan 0.000 0.499 87 E N 0.724 121.124 120.200 0.334 0.000 2.179 87 E HA 0.644 4.994 4.350 0.000 0.000 0.275 87 E C -1.269 175.523 176.600 0.320 0.000 0.945 87 E CA -0.826 55.708 56.400 0.223 0.000 0.792 87 E CB 1.902 31.689 29.700 0.144 0.000 1.125 87 E HN 0.803 nan 8.360 nan 0.000 0.397 88 A N 4.389 127.350 122.820 0.235 0.000 2.745 88 A HA 0.474 4.794 4.320 0.000 0.000 0.301 88 A C -2.611 175.028 177.584 0.092 0.000 1.188 88 A CA -1.464 50.684 52.037 0.185 0.000 0.746 88 A CB 0.682 19.806 19.000 0.207 0.000 1.207 88 A HN 0.240 nan 8.150 nan 0.000 0.432 89 P HA 0.170 nan 4.420 nan 0.000 0.267 89 P C 1.241 178.562 177.300 0.034 0.000 1.200 89 P CA 0.665 63.791 63.100 0.044 0.000 0.772 89 P CB 0.980 32.696 31.700 0.027 0.000 0.855 90 A N 3.664 126.511 122.820 0.046 0.000 1.883 90 A HA -0.216 4.104 4.320 0.000 0.000 0.217 90 A C 1.572 179.189 177.584 0.056 0.000 1.186 90 A CA 2.242 54.339 52.037 0.099 0.000 0.624 90 A CB -1.149 17.958 19.000 0.178 0.000 0.822 90 A HN 0.658 nan 8.150 nan 0.000 0.444 91 D N -1.846 118.581 120.400 0.044 0.000 2.339 91 D HA 0.005 4.645 4.640 0.000 0.000 0.217 91 D C 0.315 176.636 176.300 0.034 0.000 1.050 91 D CA 0.236 54.260 54.000 0.040 0.000 0.856 91 D CB -0.556 40.267 40.800 0.038 0.000 0.922 91 D HN 0.517 nan 8.370 nan 0.000 0.518 92 N N 0.366 119.083 118.700 0.029 0.000 2.685 92 N HA 0.036 4.776 4.740 0.000 0.000 0.252 92 N C 0.560 176.095 175.510 0.041 0.000 1.261 92 N CA -0.376 52.697 53.050 0.038 0.000 0.768 92 N CB 0.647 39.157 38.487 0.038 0.000 1.304 92 N HN -0.234 nan 8.380 nan 0.000 0.536 93 K N 1.206 121.625 120.400 0.032 0.000 2.097 93 K HA 0.061 4.381 4.320 0.000 0.000 0.205 93 K C 1.139 177.817 176.600 0.131 0.000 1.050 93 K CA 1.196 57.482 56.287 -0.001 0.000 0.938 93 K CB -0.278 32.149 32.500 -0.122 0.000 0.718 93 K HN 0.761 nan 8.250 nan 0.000 0.442 94 G N 0.075 108.962 108.800 0.144 0.000 2.712 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.683 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.683 94 G C 0.651 175.644 174.900 0.155 0.000 1.320 94 G CA 0.215 45.396 45.100 0.135 0.000 0.847 94 G HN 0.175 nan 8.290 nan 0.000 0.553 95 S N -0.910 114.843 115.700 0.088 0.000 2.395 95 S HA 0.003 4.473 4.470 0.000 0.000 0.225 95 S C 1.816 176.419 174.600 0.005 0.000 1.027 95 S CA 1.800 60.032 58.200 0.053 0.000 0.965 95 S CB -0.057 63.157 63.200 0.024 0.000 0.812 95 S HN 0.845 nan 8.310 nan 0.000 0.482 96 E N 0.223 120.383 120.200 -0.067 0.000 2.077 96 E HA -0.098 4.252 4.350 0.000 0.000 0.193 96 E C 1.738 178.168 176.600 -0.285 0.000 0.989 96 E CA 1.235 57.471 56.400 -0.273 0.000 0.800 96 E CB -0.279 29.110 29.700 -0.518 0.000 0.746 96 E HN 0.643 nan 8.360 nan 0.000 0.452 97 F N 0.750 120.575 119.950 -0.208 0.000 2.134 97 F HA -0.117 4.410 4.527 0.000 0.000 0.299 97 F C 1.758 177.697 175.800 0.232 0.000 1.097 97 F CA 1.219 59.337 58.000 0.198 0.000 1.264 97 F CB 0.006 39.233 39.000 0.378 0.000 1.001 97 F HN -0.016 nan 8.300 nan 0.000 0.479 98 L N 0.339 121.711 121.223 0.249 0.000 2.478 98 L HA -0.094 4.246 4.340 0.000 0.000 0.223 98 L C 2.266 179.129 176.870 -0.012 0.000 1.140 98 L CA 1.154 56.084 54.840 0.151 0.000 0.842 98 L CB -0.643 41.546 42.059 0.216 0.000 0.953 98 L HN 0.314 nan 8.230 nan 0.000 0.452 99 E N 0.612 120.774 120.200 -0.063 0.000 2.152 99 E HA -0.190 4.160 4.350 0.000 0.000 0.192 99 E C 1.854 178.327 176.600 -0.212 0.000 0.983 99 E CA 1.176 57.508 56.400 -0.113 0.000 0.818 99 E CB 0.164 29.802 29.700 -0.104 0.000 0.758 99 E HN 0.339 nan 8.360 nan 0.000 0.467 100 K N -1.197 119.010 120.400 -0.322 0.000 2.370 100 K HA 0.159 4.479 4.320 0.000 0.000 0.194 100 K C -0.595 175.466 176.600 -0.898 0.000 1.070 100 K CA 0.111 56.011 56.287 -0.645 0.000 0.998 100 K CB 0.548 32.580 32.500 -0.780 0.000 0.911 100 K HN 0.066 nan 8.250 nan 0.000 0.533 101 W N 0.889 121.954 121.300 -0.392 0.000 3.022 101 W HA 0.257 4.917 4.660 -0.000 0.000 0.335 101 W C -0.915 175.435 176.519 -0.282 0.000 1.133 101 W CA -0.926 56.138 57.345 -0.468 0.000 1.219 101 W CB 1.217 30.088 29.460 -0.981 0.000 1.409 101 W HN -0.196 nan 8.180 nan 0.000 0.507 102 D N 1.623 122.144 120.400 0.200 0.000 2.168 102 D HA 0.117 4.757 4.640 0.000 0.000 0.246 102 D C 0.118 176.667 176.300 0.414 0.000 1.050 102 D CA -0.367 53.806 54.000 0.288 0.000 0.857 102 D CB 1.189 42.110 40.800 0.202 0.000 1.169 102 D HN 0.417 nan 8.370 nan 0.000 0.453 103 D N 3.181 123.887 120.400 0.510 0.000 2.870 103 D HA 0.126 4.766 4.640 0.000 0.000 0.241 103 D C -0.463 176.066 176.300 0.383 0.000 1.234 103 D CA -0.334 53.930 54.000 0.441 0.000 0.844 103 D CB -0.791 40.213 40.800 0.340 0.000 1.051 103 D HN 0.101 nan 8.370 nan 0.000 0.469 104 F N -0.134 119.896 119.950 0.133 0.000 2.754 104 F HA 0.376 4.903 4.527 0.000 0.000 0.320 104 F C -0.922 174.903 175.800 0.043 0.000 1.156 104 F CA -1.779 56.271 58.000 0.083 0.000 0.950 104 F CB 0.942 40.025 39.000 0.139 0.000 1.388 104 F HN -0.117 nan 8.300 nan 0.000 0.485 105 Y N 1.701 121.621 120.300 -0.632 0.000 2.459 105 Y HA 0.067 4.617 4.550 -0.000 0.000 0.349 105 Y C 1.805 177.814 175.900 0.181 0.000 1.266 105 Y CA 0.869 58.756 58.100 -0.354 0.000 1.483 105 Y CB 0.285 38.475 38.460 -0.450 0.000 1.362 105 Y HN 0.663 nan 8.280 nan 0.000 0.628 106 H N 0.753 119.453 119.070 -0.618 0.000 2.563 106 H HA 0.131 4.687 4.556 0.000 0.000 0.272 106 H C -0.411 174.831 175.328 -0.143 0.000 1.005 106 H CA 0.264 56.106 56.048 -0.343 0.000 1.171 106 H CB -0.157 29.356 29.762 -0.415 0.000 1.351 106 H HN 0.604 nan 8.280 nan 0.000 0.602 107 N N -0.823 117.886 118.700 0.015 0.000 3.278 107 N HA 0.322 5.062 4.740 0.000 0.000 0.307 107 N C 0.491 176.359 175.510 0.596 0.000 1.551 107 N CA -0.372 52.798 53.050 0.200 0.000 0.794 107 N CB 0.605 39.125 38.487 0.055 0.000 1.770 107 N HN 0.027 nan 8.380 nan 0.000 0.612 108 A N -1.591 121.517 122.820 0.480 0.000 2.119 108 A HA 0.071 4.391 4.320 0.000 0.000 0.216 108 A C 0.072 178.066 177.584 0.682 0.000 1.152 108 A CA -0.087 52.250 52.037 0.501 0.000 0.708 108 A CB -1.059 18.089 19.000 0.247 0.000 0.805 108 A HN 0.573 nan 8.150 nan 0.000 0.460 109 W N 0.522 122.102 121.300 0.466 0.000 2.493 109 W HA 0.093 4.753 4.660 0.000 0.000 0.337 109 W C 0.995 177.758 176.519 0.406 0.000 1.234 109 W CA 0.191 57.745 57.345 0.348 0.000 1.286 109 W CB 0.371 30.000 29.460 0.280 0.000 1.188 109 W HN 0.225 nan 8.180 nan 0.000 0.564 110 A N 4.961 127.697 122.820 -0.140 0.000 2.308 110 A HA 0.568 4.888 4.320 0.000 0.000 0.217 110 A C 0.952 177.790 177.584 -1.242 0.000 1.216 110 A CA 0.845 52.739 52.037 -0.237 0.000 0.864 110 A CB -0.653 18.316 19.000 -0.051 0.000 0.902 110 A HN 1.561 nan 8.150 nan 0.000 0.499 111 G N -1.023 106.445 108.800 -2.221 0.000 2.354 111 G HA2 0.219 4.179 3.960 0.000 0.000 0.582 111 G HA3 0.219 4.179 3.960 0.000 0.000 0.582 111 G C -3.558 170.235 174.900 -1.845 0.000 1.316 111 G CA -0.357 42.988 45.100 -2.925 0.000 0.995 111 G HN 0.157 nan 8.290 nan 0.000 0.573 112 P HA 0.606 nan 4.420 nan 0.000 0.283 112 P C 1.196 178.309 177.300 -0.311 0.000 1.278 112 P CA 1.287 64.199 63.100 -0.313 0.000 0.834 112 P CB 1.231 32.906 31.700 -0.042 0.000 1.150 113 G N 0.466 109.176 108.800 -0.150 0.000 2.622 113 G HA2 -0.315 3.645 3.960 0.000 0.000 0.307 113 G HA3 -0.315 3.645 3.960 0.000 0.000 0.307 113 G C 0.718 175.503 174.900 -0.193 0.000 1.226 113 G CA 0.497 45.507 45.100 -0.150 0.000 0.997 113 G HN 0.514 nan 8.290 nan 0.000 0.551 114 L N 1.991 123.092 121.223 -0.204 0.000 2.591 114 L HA 0.190 4.530 4.340 0.000 0.000 0.228 114 L C 1.252 177.959 176.870 -0.272 0.000 1.133 114 L CA 0.429 55.148 54.840 -0.201 0.000 0.880 114 L CB -0.442 41.521 42.059 -0.160 0.000 1.033 114 L HN 0.442 nan 8.230 nan 0.000 0.450 115 T N 1.074 115.392 114.554 -0.393 0.000 2.902 115 T HA 0.011 4.361 4.350 0.000 0.000 0.301 115 T C 0.273 174.620 174.700 -0.588 0.000 1.012 115 T CA 0.296 62.056 62.100 -0.566 0.000 1.151 115 T CB 0.837 69.158 68.868 -0.912 0.000 0.946 115 T HN 0.182 nan 8.240 nan 0.000 0.542 116 E N 2.925 122.853 120.200 -0.454 0.000 2.460 116 E HA 0.141 4.491 4.350 0.000 0.000 0.249 116 E C -0.663 175.837 176.600 -0.167 0.000 0.962 116 E CA -0.715 55.492 56.400 -0.322 0.000 0.787 116 E CB 0.598 30.197 29.700 -0.169 0.000 1.341 116 E HN 0.542 nan 8.360 nan 0.000 0.407 117 W N 3.092 124.300 121.300 -0.154 0.000 2.170 117 W HA 0.221 4.881 4.660 -0.000 0.000 0.342 117 W C 0.427 177.030 176.519 0.141 0.000 1.294 117 W CA -0.185 57.083 57.345 -0.128 0.000 1.246 117 W CB 0.612 29.811 29.460 -0.436 0.000 1.156 117 W HN 0.289 nan 8.180 nan 0.000 0.572 118 K N 2.133 122.749 120.400 0.361 0.000 2.501 118 K HA 0.248 4.568 4.320 0.000 0.000 0.252 118 K C 0.954 177.707 176.600 0.255 0.000 0.934 118 K CA -0.918 55.541 56.287 0.286 0.000 0.797 118 K CB 2.380 34.928 32.500 0.081 0.000 1.270 118 K HN 0.350 nan 8.250 nan 0.000 0.431 119 R N 0.605 121.264 120.500 0.265 0.000 2.105 119 R HA -0.161 4.179 4.340 0.000 0.000 0.239 119 R C 0.771 177.136 176.300 0.109 0.000 1.135 119 R CA 2.106 58.329 56.100 0.204 0.000 0.967 119 R CB 0.043 30.432 30.300 0.148 0.000 0.861 119 R HN 0.597 nan 8.270 nan 0.000 0.442 120 D N -0.331 120.109 120.400 0.067 0.000 2.325 120 D HA -0.051 4.589 4.640 0.000 0.000 0.234 120 D C 0.945 177.232 176.300 -0.022 0.000 1.122 120 D CA 0.190 54.221 54.000 0.051 0.000 0.850 120 D CB 0.124 40.952 40.800 0.046 0.000 0.921 120 D HN -0.047 nan 8.370 nan 0.000 0.513 121 R N 0.220 120.660 120.500 -0.100 0.000 2.432 121 R HA 0.182 4.522 4.340 0.000 0.000 0.260 121 R C 0.112 176.445 176.300 0.055 0.000 0.935 121 R CA 0.028 55.916 56.100 -0.353 0.000 1.080 121 R CB 0.457 30.496 30.300 -0.435 0.000 1.155 121 R HN 0.277 nan 8.270 nan 0.000 0.531 122 S N -0.006 115.795 115.700 0.169 0.000 2.568 122 S HA 0.748 5.218 4.470 0.000 0.000 0.302 122 S C -0.655 174.100 174.600 0.257 0.000 1.082 122 S CA -0.738 57.567 58.200 0.176 0.000 1.009 122 S CB 1.849 65.063 63.200 0.023 0.000 1.069 122 S HN 0.251 nan 8.310 nan 0.000 0.500 123 Y N -1.530 118.736 120.300 -0.057 0.000 2.741 123 Y HA 0.741 5.291 4.550 0.000 0.000 0.339 123 Y C -1.605 174.192 175.900 -0.171 0.000 1.226 123 Y CA -1.442 56.584 58.100 -0.124 0.000 1.072 123 Y CB 0.769 39.214 38.460 -0.024 0.000 1.331 123 Y HN 0.948 nan 8.280 nan 0.000 0.453 124 V N 0.737 120.586 119.914 -0.109 0.000 2.588 124 V HA 1.045 5.165 4.120 0.000 0.000 0.304 124 V C -1.138 174.916 176.094 -0.067 0.000 1.042 124 V CA -0.028 62.129 62.300 -0.239 0.000 0.877 124 V CB 0.705 32.379 31.823 -0.248 0.000 0.996 124 V HN 1.929 nan 8.190 nan 0.000 0.425 125 A N 3.595 126.342 122.820 -0.123 0.000 2.604 125 A HA 0.756 5.076 4.320 0.000 0.000 0.295 125 A C -0.320 177.229 177.584 -0.058 0.000 1.067 125 A CA 0.105 52.137 52.037 -0.008 0.000 0.683 125 A CB 1.328 20.416 19.000 0.148 0.000 1.281 125 A HN 1.377 nan 8.150 nan 0.000 0.407 126 D N 0.474 120.856 120.400 -0.031 0.000 2.772 126 D HA -0.173 4.467 4.640 0.000 0.000 0.233 126 D C 1.064 177.322 176.300 -0.069 0.000 1.143 126 D CA 2.916 56.894 54.000 -0.037 0.000 0.700 126 D CB -1.410 39.376 40.800 -0.022 0.000 1.076 126 D HN 2.305 nan 8.370 nan 0.000 0.430 127 G N -0.418 108.331 108.800 -0.085 0.000 2.143 127 G HA2 -0.303 3.657 3.960 0.000 0.000 0.249 127 G HA3 -0.303 3.657 3.960 0.000 0.000 0.249 127 G C -0.049 174.785 174.900 -0.110 0.000 0.981 127 G CA 0.571 45.613 45.100 -0.097 0.000 0.665 127 G HN 0.521 nan 8.290 nan 0.000 0.528 128 E N -0.920 119.183 120.200 -0.162 0.000 2.314 128 E HA 0.546 4.896 4.350 0.000 0.000 0.272 128 E C -0.624 175.690 176.600 -0.477 0.000 0.884 128 E CA -1.231 55.022 56.400 -0.245 0.000 0.753 128 E CB 2.264 31.842 29.700 -0.203 0.000 1.213 128 E HN 0.229 nan 8.360 nan 0.000 0.432 129 L N 2.484 123.179 121.223 -0.880 0.000 2.462 129 L HA 0.208 4.548 4.340 0.000 0.000 0.272 129 L C -0.883 175.547 176.870 -0.733 0.000 1.166 129 L CA 0.771 54.960 54.840 -1.085 0.000 0.880 129 L CB -0.084 40.937 42.059 -1.731 0.000 1.142 129 L HN 0.411 nan 8.230 nan 0.000 0.473 130 K N 6.045 126.001 120.400 -0.741 0.000 2.385 130 K HA 0.695 5.015 4.320 0.000 0.000 0.248 130 K C -1.244 175.107 176.600 -0.414 0.000 0.955 130 K CA -0.833 55.063 56.287 -0.651 0.000 0.816 130 K CB 2.495 34.429 32.500 -0.942 0.000 1.250 130 K HN 0.646 nan 8.250 nan 0.000 0.434 131 M N 2.554 122.131 119.600 -0.039 0.000 2.294 131 M HA 0.318 4.798 4.480 0.000 0.000 0.280 131 M C -2.222 174.319 176.300 0.402 0.000 1.085 131 M CA -0.493 54.930 55.300 0.204 0.000 0.969 131 M CB 1.534 34.203 32.600 0.115 0.000 1.770 131 M HN 0.847 nan 8.290 nan 0.000 0.485 132 W N 3.750 125.124 121.300 0.122 0.000 3.032 132 W HA 0.953 5.613 4.660 0.000 0.000 0.341 132 W C -2.020 174.548 176.519 0.083 0.000 1.202 132 W CA -0.807 56.601 57.345 0.106 0.000 1.132 132 W CB 1.120 30.651 29.460 0.119 0.000 1.465 132 W HN 0.744 nan 8.180 nan 0.000 0.576 133 A N 2.107 124.941 122.820 0.023 0.000 2.343 133 A HA 0.838 5.158 4.320 0.000 0.000 0.316 133 A C -0.605 176.928 177.584 -0.085 0.000 1.104 133 A CA -0.384 51.578 52.037 -0.123 0.000 0.768 133 A CB 1.154 20.138 19.000 -0.027 0.000 1.213 133 A HN 0.905 nan 8.150 nan 0.000 0.456 134 T N -0.493 113.961 114.554 -0.168 0.000 2.909 134 T HA 0.654 5.004 4.350 0.000 0.000 0.299 134 T C -0.277 174.380 174.700 -0.071 0.000 1.073 134 T CA -0.826 61.239 62.100 -0.059 0.000 0.999 134 T CB 1.309 70.154 68.868 -0.038 0.000 1.098 134 T HN 0.782 nan 8.240 nan 0.000 0.477 135 R N 1.244 121.723 120.500 -0.035 0.000 2.570 135 R HA 0.239 4.579 4.340 0.000 0.000 0.277 135 R C 0.201 176.472 176.300 -0.049 0.000 1.039 135 R CA -0.366 55.706 56.100 -0.046 0.000 1.065 135 R CB 0.420 30.702 30.300 -0.030 0.000 0.964 135 R HN 0.747 nan 8.270 nan 0.000 0.428 136 K N 5.907 126.271 120.400 -0.060 0.000 2.383 136 K HA 0.165 4.485 4.320 0.000 0.000 0.286 136 K C -2.188 174.389 176.600 -0.037 0.000 1.051 136 K CA -1.638 54.618 56.287 -0.052 0.000 0.974 136 K CB 0.744 33.206 32.500 -0.062 0.000 0.968 136 K HN 0.353 nan 8.250 nan 0.000 0.475 137 P HA -0.022 nan 4.420 nan 0.000 0.262 137 P C 0.199 177.486 177.300 -0.021 0.000 1.182 137 P CA 0.837 63.925 63.100 -0.019 0.000 0.761 137 P CB 0.653 32.346 31.700 -0.012 0.000 0.795 138 G N 1.135 109.924 108.800 -0.020 0.000 2.153 138 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 138 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 138 G C 0.267 175.152 174.900 -0.026 0.000 0.994 138 G CA 0.360 45.447 45.100 -0.020 0.000 0.698 138 G HN 0.810 nan 8.290 nan 0.000 0.521 139 S N -1.623 114.057 115.700 -0.032 0.000 2.607 139 S HA 0.582 5.052 4.470 0.000 0.000 0.273 139 S C 0.284 174.856 174.600 -0.047 0.000 1.148 139 S CA 0.040 58.215 58.200 -0.041 0.000 0.833 139 S CB 1.347 64.519 63.200 -0.047 0.000 1.130 139 S HN 0.017 nan 8.310 nan 0.000 0.470 140 D N 1.280 121.647 120.400 -0.055 0.000 2.323 140 D HA 0.113 4.753 4.640 0.000 0.000 0.209 140 D C 0.100 176.352 176.300 -0.079 0.000 0.973 140 D CA 0.692 54.655 54.000 -0.063 0.000 0.874 140 D CB 0.212 40.973 40.800 -0.065 0.000 0.930 140 D HN 0.376 nan 8.370 nan 0.000 0.521 141 K N 0.497 120.845 120.400 -0.087 0.000 2.219 141 K HA 0.340 4.660 4.320 0.000 0.000 0.258 141 K C 0.182 176.714 176.600 -0.113 0.000 1.008 141 K CA 0.023 56.241 56.287 -0.114 0.000 0.928 141 K CB 1.303 33.729 32.500 -0.122 0.000 0.983 141 K HN -0.102 nan 8.250 nan 0.000 0.484 142 I N 2.165 122.650 120.570 -0.142 0.000 2.389 142 I HA 0.150 4.320 4.170 0.000 0.000 0.288 142 I C -0.543 175.481 176.117 -0.156 0.000 0.999 142 I CA -0.688 60.532 61.300 -0.132 0.000 1.129 142 I CB 1.708 39.633 38.000 -0.124 0.000 1.288 142 I HN 0.560 nan 8.210 nan 0.000 0.444 143 N N 7.321 125.937 118.700 -0.141 0.000 2.520 143 N HA 0.575 5.315 4.740 0.000 0.000 0.273 143 N C -0.699 174.705 175.510 -0.176 0.000 1.155 143 N CA -0.012 52.951 53.050 -0.146 0.000 0.967 143 N CB 0.953 39.352 38.487 -0.147 0.000 1.092 143 N HN 0.475 nan 8.380 nan 0.000 0.457 144 M N 0.197 119.739 119.600 -0.097 0.000 2.644 144 M HA 0.393 4.873 4.480 0.000 0.000 0.273 144 M C -0.497 175.865 176.300 0.105 0.000 1.253 144 M CA -0.769 54.516 55.300 -0.025 0.000 0.852 144 M CB 2.234 34.868 32.600 0.058 0.000 1.708 144 M HN 0.589 nan 8.290 nan 0.000 0.471 145 G N 0.137 108.986 108.800 0.081 0.000 2.476 145 G HA2 0.577 4.537 3.960 0.000 0.000 0.286 145 G HA3 0.577 4.537 3.960 0.000 0.000 0.286 145 G C -1.603 173.263 174.900 -0.057 0.000 1.177 145 G CA -0.270 44.861 45.100 0.051 0.000 0.870 145 G HN 0.800 nan 8.290 nan 0.000 0.528 146 C N 2.537 121.699 119.300 -0.231 0.000 2.871 146 C HA 0.620 5.080 4.460 0.000 0.000 0.378 146 C C -0.535 174.323 174.990 -0.219 0.000 1.052 146 C CA -0.955 57.776 59.018 -0.478 0.000 1.250 146 C CB -0.301 26.585 27.740 -1.423 0.000 1.689 146 C HN 0.862 nan 8.230 nan 0.000 0.506 147 I N 3.544 124.044 120.570 -0.118 0.000 2.785 147 I HA 0.925 5.095 4.170 0.000 0.000 0.302 147 I C -0.487 175.658 176.117 0.046 0.000 1.069 147 I CA -0.070 61.254 61.300 0.040 0.000 1.045 147 I CB 2.462 40.515 38.000 0.088 0.000 1.236 147 I HN 0.678 nan 8.210 nan 0.000 0.429 148 T N 1.827 116.491 114.554 0.183 0.000 2.909 148 T HA 0.509 4.859 4.350 0.000 0.000 0.299 148 T C -0.124 174.759 174.700 0.304 0.000 1.073 148 T CA -0.239 61.970 62.100 0.182 0.000 0.999 148 T CB 1.491 70.336 68.868 -0.037 0.000 1.098 148 T HN 1.031 nan 8.240 nan 0.000 0.477 149 S N 2.960 118.771 115.700 0.184 0.000 2.568 149 S HA 0.257 4.727 4.470 0.000 0.000 0.282 149 S C 0.927 175.416 174.600 -0.184 0.000 1.338 149 S CA -0.424 57.630 58.200 -0.243 0.000 1.045 149 S CB 0.715 63.699 63.200 -0.360 0.000 0.873 149 S HN 0.867 nan 8.310 nan 0.000 0.516 150 K N 0.739 120.971 120.400 -0.280 0.000 2.365 150 K HA 0.122 4.442 4.320 0.000 0.000 0.197 150 K C 0.047 176.547 176.600 -0.165 0.000 1.042 150 K CA 0.541 56.722 56.287 -0.176 0.000 0.987 150 K CB 0.193 32.586 32.500 -0.179 0.000 0.779 150 K HN 0.669 nan 8.250 nan 0.000 0.484 151 T N 0.878 115.303 114.554 -0.217 0.000 2.856 151 T HA 0.375 4.725 4.350 0.000 0.000 0.283 151 T C -0.435 174.181 174.700 -0.139 0.000 1.008 151 T CA -0.793 61.206 62.100 -0.168 0.000 0.997 151 T CB 1.684 70.435 68.868 -0.196 0.000 0.992 151 T HN 0.009 nan 8.240 nan 0.000 0.454 152 R N 1.027 121.474 120.500 -0.088 0.000 2.532 152 R HA 0.741 5.081 4.340 0.000 0.000 0.272 152 R C -0.288 175.989 176.300 -0.037 0.000 1.032 152 R CA -0.774 55.300 56.100 -0.044 0.000 1.089 152 R CB 1.116 31.409 30.300 -0.012 0.000 1.098 152 R HN 0.500 nan 8.270 nan 0.000 0.526 153 V N -1.757 118.173 119.914 0.027 0.000 2.960 153 V HA 0.819 4.939 4.120 0.000 0.000 0.315 153 V C -0.440 175.688 176.094 0.056 0.000 1.087 153 V CA -0.824 61.496 62.300 0.033 0.000 0.982 153 V CB 1.934 33.817 31.823 0.101 0.000 1.039 153 V HN 0.495 nan 8.190 nan 0.000 0.437 154 V N 2.738 122.539 119.914 -0.189 0.000 3.120 154 V HA 0.568 4.688 4.120 0.000 0.000 0.303 154 V C -0.856 174.677 176.094 -0.934 0.000 1.238 154 V CA -0.825 61.096 62.300 -0.631 0.000 1.008 154 V CB 2.354 33.890 31.823 -0.478 0.000 1.064 154 V HN 1.291 nan 8.190 nan 0.000 0.434 155 Y N 4.908 124.246 120.300 -1.603 0.000 2.652 155 Y HA 0.551 5.101 4.550 0.000 0.000 0.344 155 Y C -2.292 173.321 175.900 -0.478 0.000 1.254 155 Y CA -1.932 55.502 58.100 -1.109 0.000 1.480 155 Y CB -0.525 37.169 38.460 -1.277 0.000 1.345 155 Y HN 0.456 nan 8.280 nan 0.000 0.617 156 P HA 0.312 nan 4.420 nan 0.000 0.281 156 P C -1.182 176.232 177.300 0.191 0.000 1.252 156 P CA -0.287 62.878 63.100 0.108 0.000 0.778 156 P CB 1.980 33.810 31.700 0.216 0.000 0.895 157 V N 4.518 124.656 119.914 0.374 0.000 2.924 157 V HA 0.364 4.484 4.120 0.000 0.000 0.300 157 V C -2.066 174.339 176.094 0.519 0.000 1.227 157 V CA -0.770 61.758 62.300 0.381 0.000 0.954 157 V CB 2.194 34.113 31.823 0.160 0.000 1.055 157 V HN 0.475 nan 8.190 nan 0.000 0.429 158 Y N 6.591 127.015 120.300 0.207 0.000 2.328 158 Y HA 0.791 5.341 4.550 -0.000 0.000 0.337 158 Y C -0.465 175.480 175.900 0.076 0.000 0.966 158 Y CA -0.764 57.333 58.100 -0.005 0.000 1.136 158 Y CB 1.438 39.503 38.460 -0.657 0.000 1.170 158 Y HN 0.585 nan 8.280 nan 0.000 0.470 159 I N 6.063 126.357 120.570 -0.459 0.000 2.466 159 I HA 0.390 4.560 4.170 0.000 0.000 0.289 159 I C -1.023 174.893 176.117 -0.334 0.000 1.026 159 I CA -0.729 60.442 61.300 -0.215 0.000 1.078 159 I CB 2.103 40.108 38.000 0.007 0.000 1.249 159 I HN 0.584 nan 8.210 nan 0.000 0.429 160 E N 5.148 125.330 120.200 -0.030 0.000 2.278 160 E HA 0.707 5.057 4.350 0.000 0.000 0.272 160 E C -1.660 175.181 176.600 0.401 0.000 0.890 160 E CA -0.697 55.795 56.400 0.154 0.000 0.770 160 E CB 2.170 32.032 29.700 0.269 0.000 1.212 160 E HN 0.719 nan 8.360 nan 0.000 0.415 161 A N 4.567 127.579 122.820 0.320 0.000 2.304 161 A HA 0.529 4.849 4.320 0.000 0.000 0.323 161 A C -0.483 177.132 177.584 0.051 0.000 1.195 161 A CA -0.675 51.523 52.037 0.268 0.000 0.826 161 A CB 0.994 20.158 19.000 0.275 0.000 1.184 161 A HN 0.657 nan 8.150 nan 0.000 0.496 162 R N 1.929 122.171 120.500 -0.431 0.000 2.196 162 R HA 0.587 4.927 4.340 0.000 0.000 0.340 162 R C -0.464 175.802 176.300 -0.056 0.000 1.043 162 R CA 0.194 55.956 56.100 -0.564 0.000 0.883 162 R CB 0.525 29.871 30.300 -1.590 0.000 1.078 162 R HN 0.904 nan 8.270 nan 0.000 0.462 163 A N 4.034 127.031 122.820 0.295 0.000 2.556 163 A HA 0.437 4.757 4.320 0.000 0.000 0.294 163 A C -1.467 176.260 177.584 0.239 0.000 1.091 163 A CA -0.861 51.360 52.037 0.306 0.000 0.704 163 A CB 1.720 20.902 19.000 0.303 0.000 1.300 163 A HN 0.653 nan 8.150 nan 0.000 0.406 164 K N 1.796 122.095 120.400 -0.168 0.000 2.449 164 K HA 0.529 4.849 4.320 0.000 0.000 0.257 164 K C -1.011 175.675 176.600 0.143 0.000 0.989 164 K CA -0.434 55.676 56.287 -0.296 0.000 0.916 164 K CB 1.129 32.977 32.500 -1.087 0.000 1.136 164 K HN 0.527 nan 8.250 nan 0.000 0.439 165 V N 5.834 125.881 119.914 0.222 0.000 2.617 165 V HA -0.069 4.051 4.120 0.000 0.000 0.304 165 V C 0.956 177.087 176.094 0.063 0.000 1.040 165 V CA 0.463 62.819 62.300 0.093 0.000 1.149 165 V CB 0.298 32.179 31.823 0.097 0.000 0.914 165 V HN 0.842 nan 8.190 nan 0.000 0.487 166 M N 4.049 123.639 119.600 -0.016 0.000 2.249 166 M HA 0.046 4.527 4.480 0.000 0.000 0.340 166 M C 0.832 177.135 176.300 0.006 0.000 1.166 166 M CA 0.138 55.441 55.300 0.005 0.000 1.115 166 M CB -0.124 32.452 32.600 -0.040 0.000 1.606 166 M HN 0.639 nan 8.290 nan 0.000 0.448 167 N N 2.033 120.747 118.700 0.023 0.000 3.178 167 N HA 0.111 4.851 4.740 0.000 0.000 0.300 167 N C -1.401 174.104 175.510 -0.008 0.000 1.242 167 N CA 0.043 53.107 53.050 0.023 0.000 1.192 167 N CB 0.167 38.678 38.487 0.040 0.000 1.463 167 N HN 0.608 nan 8.380 nan 0.000 0.539 168 S N -0.750 114.918 115.700 -0.053 0.000 2.579 168 S HA 0.310 4.780 4.470 0.000 0.000 0.272 168 S C 1.042 175.543 174.600 -0.166 0.000 1.141 168 S CA -0.418 57.731 58.200 -0.085 0.000 0.843 168 S CB 0.520 63.690 63.200 -0.051 0.000 1.122 168 S HN 0.397 nan 8.310 nan 0.000 0.468 169 T N 1.354 115.794 114.554 -0.189 0.000 3.035 169 T HA 0.213 4.563 4.350 0.000 0.000 0.268 169 T C 1.039 175.693 174.700 -0.076 0.000 1.109 169 T CA 0.422 62.395 62.100 -0.212 0.000 1.119 169 T CB -0.645 68.140 68.868 -0.139 0.000 0.900 169 T HN 0.463 nan 8.240 nan 0.000 0.503 170 L N 1.534 122.711 121.223 -0.077 0.000 2.473 170 L HA 0.452 4.792 4.340 0.000 0.000 0.268 170 L C 0.952 177.761 176.870 -0.102 0.000 1.215 170 L CA -0.836 53.963 54.840 -0.069 0.000 0.823 170 L CB 0.018 42.025 42.059 -0.087 0.000 1.099 170 L HN 0.202 nan 8.230 nan 0.000 0.483 171 A N 1.827 124.557 122.820 -0.150 0.000 2.401 171 A HA 0.418 4.738 4.320 0.000 0.000 0.259 171 A C -0.009 177.297 177.584 -0.464 0.000 1.103 171 A CA -0.241 51.526 52.037 -0.450 0.000 0.789 171 A CB 0.225 18.992 19.000 -0.388 0.000 1.035 171 A HN 0.641 nan 8.150 nan 0.000 0.491 172 S N 2.188 117.493 115.700 -0.658 0.000 2.422 172 S HA 0.476 4.946 4.470 0.000 0.000 0.308 172 S C -1.007 173.137 174.600 -0.759 0.000 1.097 172 S CA -0.643 56.945 58.200 -1.020 0.000 1.099 172 S CB 0.615 63.000 63.200 -1.359 0.000 0.976 172 S HN 0.688 nan 8.310 nan 0.000 0.471 173 D N 1.973 122.098 120.400 -0.458 0.000 2.649 173 D HA 0.457 5.097 4.640 0.000 0.000 0.249 173 D C -0.958 175.504 176.300 0.270 0.000 1.112 173 D CA -0.339 53.600 54.000 -0.103 0.000 0.850 173 D CB 2.111 42.834 40.800 -0.129 0.000 1.399 173 D HN 0.213 nan 8.370 nan 0.000 0.503 174 V N 3.495 123.574 119.914 0.275 0.000 2.483 174 V HA 0.603 4.723 4.120 0.000 0.000 0.297 174 V C -0.599 175.748 176.094 0.420 0.000 1.027 174 V CA -0.735 61.779 62.300 0.357 0.000 0.855 174 V CB 1.466 33.445 31.823 0.260 0.000 0.995 174 V HN 0.548 nan 8.190 nan 0.000 0.424 175 W N 4.718 126.061 121.300 0.073 0.000 2.988 175 W HA 0.832 5.492 4.660 -0.000 0.000 0.355 175 W C -2.499 174.056 176.519 0.059 0.000 1.233 175 W CA -1.506 55.875 57.345 0.059 0.000 1.176 175 W CB 1.336 30.829 29.460 0.055 0.000 1.477 175 W HN 0.370 nan 8.180 nan 0.000 0.582 176 L N 2.320 123.612 121.223 0.114 0.000 2.386 176 L HA 0.761 5.101 4.340 0.000 0.000 0.271 176 L C -1.198 175.640 176.870 -0.054 0.000 0.993 176 L CA -1.082 53.717 54.840 -0.069 0.000 0.819 176 L CB 1.922 43.953 42.059 -0.047 0.000 1.294 176 L HN 0.308 nan 8.230 nan 0.000 0.414 177 L N 2.206 123.322 121.223 -0.179 0.000 2.493 177 L HA 0.495 4.835 4.340 0.000 0.000 0.265 177 L C 0.021 176.848 176.870 -0.072 0.000 0.954 177 L CA -0.064 54.714 54.840 -0.103 0.000 0.844 177 L CB 2.331 44.220 42.059 -0.283 0.000 1.302 177 L HN 0.730 nan 8.230 nan 0.000 0.405 178 S N 3.240 118.976 115.700 0.059 0.000 2.584 178 S HA 0.470 4.940 4.470 0.000 0.000 0.270 178 S C 1.358 176.046 174.600 0.146 0.000 1.346 178 S CA 0.065 58.328 58.200 0.106 0.000 1.018 178 S CB 1.214 64.501 63.200 0.145 0.000 0.899 178 S HN 1.068 nan 8.310 nan 0.000 0.542 179 A N 1.474 124.384 122.820 0.150 0.000 1.933 179 A HA -0.107 4.213 4.320 0.000 0.000 0.218 179 A C 1.650 179.329 177.584 0.158 0.000 1.175 179 A CA 1.648 53.791 52.037 0.177 0.000 0.628 179 A CB -1.005 18.046 19.000 0.085 0.000 0.814 179 A HN 0.988 nan 8.150 nan 0.000 0.444 180 D N -1.702 118.777 120.400 0.132 0.000 2.328 180 D HA 0.055 4.695 4.640 0.000 0.000 0.221 180 D C -0.346 176.034 176.300 0.133 0.000 1.072 180 D CA 0.543 54.606 54.000 0.105 0.000 0.850 180 D CB -0.366 40.486 40.800 0.087 0.000 0.922 180 D HN 0.339 nan 8.370 nan 0.000 0.516 181 D N -0.630 119.882 120.400 0.187 0.000 3.041 181 D HA -0.177 4.463 4.640 0.000 0.000 0.220 181 D C 0.962 177.380 176.300 0.196 0.000 1.157 181 D CA 1.544 55.648 54.000 0.172 0.000 0.876 181 D CB -1.939 38.929 40.800 0.113 0.000 1.107 181 D HN 0.584 nan 8.370 nan 0.000 0.422 182 T N -3.657 111.052 114.554 0.258 0.000 3.044 182 T HA 0.146 4.496 4.350 0.000 0.000 0.250 182 T C 0.708 175.659 174.700 0.418 0.000 1.081 182 T CA 0.190 62.499 62.100 0.349 0.000 1.040 182 T CB 0.759 69.759 68.868 0.220 0.000 0.962 182 T HN 0.174 nan 8.240 nan 0.000 0.506 183 Q N 0.434 120.442 119.800 0.347 0.000 2.331 183 Q HA 0.626 4.966 4.340 0.000 0.000 0.272 183 Q C -1.443 174.712 176.000 0.259 0.000 1.062 183 Q CA -0.628 55.331 55.803 0.261 0.000 0.806 183 Q CB 2.839 31.665 28.738 0.147 0.000 1.312 183 Q HN 0.460 nan 8.270 nan 0.000 0.431 184 E N 2.919 123.273 120.200 0.256 0.000 2.321 184 E HA 0.510 4.860 4.350 0.000 0.000 0.278 184 E C -1.594 175.123 176.600 0.196 0.000 0.902 184 E CA -0.517 56.062 56.400 0.299 0.000 0.758 184 E CB 1.607 31.623 29.700 0.526 0.000 1.213 184 E HN 0.570 nan 8.360 nan 0.000 0.426 185 I N 3.498 124.142 120.570 0.123 0.000 2.447 185 I HA 0.270 4.440 4.170 0.000 0.000 0.287 185 I C -1.048 175.194 176.117 0.209 0.000 1.023 185 I CA -0.876 60.472 61.300 0.079 0.000 1.083 185 I CB 1.720 39.599 38.000 -0.201 0.000 1.245 185 I HN 0.387 nan 8.210 nan 0.000 0.434 186 D N 7.747 128.275 120.400 0.213 0.000 2.396 186 D HA 0.306 4.946 4.640 0.000 0.000 0.225 186 D C 1.092 177.489 176.300 0.163 0.000 1.121 186 D CA -0.153 53.946 54.000 0.165 0.000 0.853 186 D CB 2.111 42.910 40.800 -0.002 0.000 1.043 186 D HN 0.422 nan 8.370 nan 0.000 0.500 187 I N 1.093 121.778 120.570 0.192 0.000 2.333 187 I HA -0.102 4.068 4.170 0.000 0.000 0.246 187 I C 0.709 176.870 176.117 0.074 0.000 1.106 187 I CA 0.801 62.226 61.300 0.208 0.000 1.411 187 I CB 0.185 38.298 38.000 0.188 0.000 1.082 187 I HN 0.173 nan 8.210 nan 0.000 0.420 188 L N 0.641 121.840 121.223 -0.040 0.000 2.476 188 L HA 0.463 4.803 4.340 0.000 0.000 0.269 188 L C -0.852 175.846 176.870 -0.287 0.000 0.965 188 L CA -0.150 54.519 54.840 -0.285 0.000 0.845 188 L CB 1.648 43.440 42.059 -0.445 0.000 1.259 188 L HN 0.050 nan 8.230 nan 0.000 0.403 189 E N 4.420 124.399 120.200 -0.369 0.000 2.283 189 E HA 0.798 5.148 4.350 0.000 0.000 0.258 189 E C -1.888 174.429 176.600 -0.472 0.000 0.893 189 E CA -0.535 55.627 56.400 -0.395 0.000 0.798 189 E CB 1.572 31.130 29.700 -0.237 0.000 1.242 189 E HN 0.870 nan 8.360 nan 0.000 0.414 190 A N 4.088 126.527 122.820 -0.635 0.000 2.488 190 A HA 0.557 4.877 4.320 0.000 0.000 0.298 190 A C -1.957 175.283 177.584 -0.574 0.000 1.044 190 A CA -0.651 51.108 52.037 -0.463 0.000 0.693 190 A CB 0.764 19.552 19.000 -0.354 0.000 1.272 190 A HN 0.564 nan 8.150 nan 0.000 0.402 191 Y N 1.519 121.858 120.300 0.066 0.000 2.587 191 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 191 Y C 1.344 177.304 175.900 0.101 0.000 0.980 191 Y CA -0.226 57.879 58.100 0.008 0.000 1.272 191 Y CB 1.497 39.917 38.460 -0.066 0.000 1.094 191 Y HN 0.752 nan 8.280 nan 0.000 0.503 192 G N 1.387 110.241 108.800 0.091 0.000 3.042 192 G HA2 0.254 4.214 3.960 0.000 0.000 0.212 192 G HA3 0.254 4.214 3.960 0.000 0.000 0.212 192 G C 0.705 175.665 174.900 0.100 0.000 1.166 192 G CA 0.097 45.284 45.100 0.145 0.000 0.767 192 G HN 0.705 nan 8.290 nan 0.000 0.546 193 A N 0.832 123.611 122.820 -0.069 0.000 2.540 193 A HA 0.254 4.574 4.320 0.000 0.000 0.239 193 A C 1.200 178.828 177.584 0.074 0.000 1.061 193 A CA 0.136 52.114 52.037 -0.098 0.000 0.758 193 A CB 0.375 19.178 19.000 -0.327 0.000 0.991 193 A HN 0.197 nan 8.150 nan 0.000 0.502 194 D N -0.292 120.186 120.400 0.130 0.000 2.178 194 D HA -0.044 4.596 4.640 0.000 0.000 0.201 194 D C 0.055 176.536 176.300 0.301 0.000 0.980 194 D CA 1.998 56.117 54.000 0.198 0.000 0.842 194 D CB -0.001 40.891 40.800 0.154 0.000 0.948 194 D HN 0.636 nan 8.370 nan 0.000 0.472 195 Y N -0.683 119.688 120.300 0.119 0.000 2.562 195 Y HA 0.360 4.910 4.550 0.000 0.000 0.345 195 Y C -1.271 174.706 175.900 0.129 0.000 1.045 195 Y CA -1.135 57.054 58.100 0.148 0.000 1.028 195 Y CB 2.113 40.627 38.460 0.089 0.000 1.297 195 Y HN -0.324 nan 8.280 nan 0.000 0.463 196 S N 3.269 118.641 115.700 -0.547 0.000 2.605 196 S HA 0.242 4.712 4.470 0.000 0.000 0.308 196 S C 0.256 174.536 174.600 -0.534 0.000 1.113 196 S CA -0.196 57.825 58.200 -0.299 0.000 1.049 196 S CB 0.747 64.021 63.200 0.122 0.000 1.001 196 S HN 0.880 nan 8.310 nan 0.000 0.480 197 E N 3.578 123.691 120.200 -0.145 0.000 2.299 197 E HA -0.049 4.301 4.350 0.000 0.000 0.193 197 E C 1.500 178.068 176.600 -0.054 0.000 0.998 197 E CA 1.110 57.511 56.400 0.002 0.000 0.851 197 E CB -0.229 29.590 29.700 0.198 0.000 0.795 197 E HN 0.656 nan 8.360 nan 0.000 0.492 198 S N 1.219 116.869 115.700 -0.084 0.000 2.382 198 S HA -0.068 4.402 4.470 0.000 0.000 0.228 198 S C 2.165 176.657 174.600 -0.179 0.000 1.027 198 S CA 0.924 59.053 58.200 -0.117 0.000 0.991 198 S CB -0.164 62.959 63.200 -0.129 0.000 0.823 198 S HN 0.400 nan 8.310 nan 0.000 0.469 199 A N 0.810 123.493 122.820 -0.228 0.000 2.147 199 A HA 0.582 4.902 4.320 0.000 0.000 0.211 199 A C 1.652 179.127 177.584 -0.182 0.000 1.160 199 A CA 0.490 52.352 52.037 -0.291 0.000 0.781 199 A CB -0.967 17.770 19.000 -0.439 0.000 0.842 199 A HN 1.601 nan 8.150 nan 0.000 0.475 200 G N 0.471 109.167 108.800 -0.173 0.000 2.333 200 G HA2 -0.236 3.724 3.960 0.000 0.000 0.296 200 G HA3 -0.236 3.724 3.960 0.000 0.000 0.296 200 G C -0.139 174.707 174.900 -0.090 0.000 1.059 200 G CA 0.801 45.851 45.100 -0.083 0.000 1.050 200 G HN 1.224 nan 8.290 nan 0.000 0.508 201 K N -0.743 119.464 120.400 -0.322 0.000 2.568 201 K HA 0.549 4.870 4.320 0.000 0.000 0.273 201 K C -0.827 175.675 176.600 -0.164 0.000 0.951 201 K CA -1.159 55.061 56.287 -0.111 0.000 0.854 201 K CB 1.489 33.985 32.500 -0.006 0.000 1.424 201 K HN -0.029 nan 8.250 nan 0.000 0.427 202 D N 1.695 122.212 120.400 0.195 0.000 2.586 202 D HA -0.163 4.477 4.640 0.000 0.000 0.234 202 D C -0.250 176.153 176.300 0.171 0.000 1.132 202 D CA 0.712 54.868 54.000 0.261 0.000 0.860 202 D CB 0.482 41.400 40.800 0.197 0.000 1.159 202 D HN 0.684 nan 8.370 nan 0.000 0.490 203 H N 2.485 121.630 119.070 0.125 0.000 2.505 203 H HA 0.055 4.611 4.556 0.000 0.000 0.286 203 H C 1.303 176.730 175.328 0.165 0.000 1.072 203 H CA 0.444 56.569 56.048 0.129 0.000 1.141 203 H CB 0.361 30.184 29.762 0.102 0.000 1.550 203 H HN 0.419 nan 8.280 nan 0.000 0.547 204 S N -0.780 115.033 115.700 0.189 0.000 2.453 204 S HA -0.174 4.296 4.470 0.000 0.000 0.231 204 S C 1.968 176.612 174.600 0.074 0.000 1.005 204 S CA 0.288 58.578 58.200 0.150 0.000 0.949 204 S CB -0.711 62.551 63.200 0.104 0.000 0.774 204 S HN 0.529 nan 8.310 nan 0.000 0.510 205 Y N 1.631 121.840 120.300 -0.152 0.000 2.151 205 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 205 Y C 1.540 177.214 175.900 -0.378 0.000 1.166 205 Y CA 1.865 59.758 58.100 -0.345 0.000 1.163 205 Y CB -0.423 37.693 38.460 -0.572 0.000 0.974 205 Y HN 0.302 nan 8.280 nan 0.000 0.511 206 F N -0.887 119.045 119.950 -0.030 0.000 2.446 206 F HA -0.006 4.521 4.527 0.000 0.000 0.292 206 F C 2.784 178.747 175.800 0.272 0.000 1.096 206 F CA 0.966 59.016 58.000 0.083 0.000 1.438 206 F CB -0.972 38.069 39.000 0.068 0.000 1.107 206 F HN 0.111 nan 8.300 nan 0.000 0.546 207 S N 0.179 116.157 115.700 0.462 0.000 2.419 207 S HA -0.185 4.285 4.470 0.000 0.000 0.233 207 S C 1.613 176.434 174.600 0.368 0.000 1.016 207 S CA 1.116 59.551 58.200 0.391 0.000 0.974 207 S CB -0.486 62.891 63.200 0.296 0.000 0.786 207 S HN 0.401 nan 8.310 nan 0.000 0.492 208 K N 0.610 121.169 120.400 0.266 0.000 2.374 208 K HA 0.257 4.577 4.320 0.000 0.000 0.196 208 K C -0.118 176.758 176.600 0.459 0.000 1.023 208 K CA 0.136 56.561 56.287 0.230 0.000 1.103 208 K CB 0.330 32.851 32.500 0.034 0.000 0.848 208 K HN 0.360 nan 8.250 nan 0.000 0.528 209 K N 1.054 121.726 120.400 0.452 0.000 2.207 209 K HA 0.408 4.728 4.320 0.000 0.000 0.255 209 K C -1.005 175.774 176.600 0.299 0.000 0.941 209 K CA -0.731 55.800 56.287 0.406 0.000 0.825 209 K CB 2.772 35.503 32.500 0.384 0.000 1.119 209 K HN -0.253 nan 8.250 nan 0.000 0.430 210 V N 2.500 122.473 119.914 0.099 0.000 2.444 210 V HA 0.130 4.250 4.120 0.000 0.000 0.294 210 V C -0.376 175.629 176.094 -0.148 0.000 1.022 210 V CA -0.834 61.354 62.300 -0.187 0.000 0.850 210 V CB 1.195 32.707 31.823 -0.517 0.000 0.992 210 V HN 0.761 nan 8.190 nan 0.000 0.426 211 H N 6.479 125.268 119.070 -0.469 0.000 2.742 211 H HA 0.508 5.064 4.556 0.000 0.000 0.302 211 H C -0.655 174.315 175.328 -0.597 0.000 1.069 211 H CA -0.403 55.118 56.048 -0.878 0.000 1.446 211 H CB 0.889 29.906 29.762 -1.241 0.000 1.462 211 H HN 0.701 nan 8.280 nan 0.000 0.499 212 I N 2.617 122.643 120.570 -0.906 0.000 2.439 212 I HA 0.469 4.639 4.170 0.000 0.000 0.285 212 I C -0.571 174.910 176.117 -1.060 0.000 1.021 212 I CA -0.567 60.175 61.300 -0.930 0.000 1.091 212 I CB 1.815 39.211 38.000 -1.007 0.000 1.242 212 I HN 0.314 nan 8.210 nan 0.000 0.439 213 S N 3.497 118.754 115.700 -0.738 0.000 2.757 213 S HA 0.705 5.175 4.470 0.000 0.000 0.285 213 S C -1.618 172.956 174.600 -0.044 0.000 1.196 213 S CA -0.569 57.334 58.200 -0.494 0.000 0.856 213 S CB 1.552 64.260 63.200 -0.821 0.000 1.212 213 S HN 1.029 nan 8.310 nan 0.000 0.516 214 H N -0.595 118.339 119.070 -0.226 0.000 3.064 214 H HA 0.765 5.321 4.556 -0.000 0.000 0.352 214 H C -1.748 173.419 175.328 -0.269 0.000 1.260 214 H CA -0.712 55.281 56.048 -0.093 0.000 1.160 214 H CB 0.548 30.272 29.762 -0.063 0.000 1.879 214 H HN 0.555 nan 8.280 nan 0.000 0.544 215 H N 0.664 119.613 119.070 -0.202 0.000 2.622 215 H HA 0.573 5.129 4.556 0.000 0.000 0.363 215 H C -0.661 174.511 175.328 -0.260 0.000 1.151 215 H CA -0.643 55.145 56.048 -0.433 0.000 1.184 215 H CB 2.249 31.634 29.762 -0.628 0.000 1.643 215 H HN 0.696 nan 8.280 nan 0.000 0.531 216 V N 0.183 119.993 119.914 -0.174 0.000 2.540 216 V HA 0.647 4.767 4.120 0.000 0.000 0.302 216 V C -0.938 175.130 176.094 -0.043 0.000 1.035 216 V CA -0.850 61.464 62.300 0.023 0.000 0.873 216 V CB 0.900 32.832 31.823 0.182 0.000 0.992 216 V HN 0.480 nan 8.190 nan 0.000 0.428 217 F N 3.344 123.429 119.950 0.226 0.000 2.556 217 F HA 0.757 5.284 4.527 0.000 0.000 0.327 217 F C 0.097 175.815 175.800 -0.137 0.000 1.059 217 F CA -1.004 57.008 58.000 0.020 0.000 0.953 217 F CB 2.044 41.028 39.000 -0.027 0.000 1.227 217 F HN 0.384 nan 8.300 nan 0.000 0.478 218 I N 2.545 122.994 120.570 -0.203 0.000 2.406 218 I HA 0.383 4.553 4.170 0.000 0.000 0.290 218 I C 0.619 176.666 176.117 -0.117 0.000 0.999 218 I CA -0.803 60.369 61.300 -0.213 0.000 1.124 218 I CB 1.840 39.581 38.000 -0.432 0.000 1.289 218 I HN 0.556 nan 8.210 nan 0.000 0.441 219 R N 2.147 122.645 120.500 -0.003 0.000 2.127 219 R HA 0.126 4.466 4.340 0.000 0.000 0.217 219 R C -0.243 176.116 176.300 0.098 0.000 1.074 219 R CA 0.663 56.808 56.100 0.076 0.000 0.991 219 R CB -0.361 29.973 30.300 0.056 0.000 0.895 219 R HN 0.558 nan 8.270 nan 0.000 0.450 220 D N 0.694 121.118 120.400 0.040 0.000 2.616 220 D HA 0.289 4.929 4.640 0.000 0.000 0.238 220 D C -2.510 173.797 176.300 0.012 0.000 1.354 220 D CA -1.568 52.457 54.000 0.042 0.000 0.970 220 D CB 1.625 42.444 40.800 0.033 0.000 1.369 220 D HN -0.155 nan 8.370 nan 0.000 0.585 221 P HA 0.300 nan 4.420 nan 0.000 0.274 221 P C -0.516 176.820 177.300 0.061 0.000 1.231 221 P CA -0.530 62.600 63.100 0.051 0.000 0.790 221 P CB 0.310 32.035 31.700 0.041 0.000 0.951 222 F N 2.790 122.730 119.950 -0.015 0.000 2.571 222 F HA 0.061 4.588 4.527 0.000 0.000 0.384 222 F C 0.194 176.007 175.800 0.023 0.000 1.058 222 F CA 0.704 58.708 58.000 0.007 0.000 1.200 222 F CB 0.248 39.258 39.000 0.017 0.000 1.077 222 F HN 0.160 nan 8.300 nan 0.000 0.558 223 Q N 4.469 123.899 119.800 -0.617 0.000 2.413 223 Q HA 0.357 4.697 4.340 0.000 0.000 0.276 223 Q C -1.576 174.105 176.000 -0.532 0.000 1.099 223 Q CA -0.863 54.645 55.803 -0.492 0.000 0.814 223 Q CB 2.304 30.658 28.738 -0.640 0.000 1.379 223 Q HN 0.624 nan 8.270 nan 0.000 0.436 224 D N 0.818 121.188 120.400 -0.049 0.000 2.763 224 D HA 0.280 4.920 4.640 0.000 0.000 0.235 224 D C -1.960 174.440 176.300 0.167 0.000 1.334 224 D CA -0.342 53.669 54.000 0.018 0.000 0.950 224 D CB 0.869 41.755 40.800 0.144 0.000 1.433 224 D HN 0.434 nan 8.370 nan 0.000 0.580 225 Y N 3.433 123.688 120.300 -0.076 0.000 2.429 225 Y HA 0.551 5.101 4.550 0.000 0.000 0.342 225 Y C -0.932 174.700 175.900 -0.446 0.000 1.004 225 Y CA -0.386 57.550 58.100 -0.273 0.000 1.075 225 Y CB 1.316 39.473 38.460 -0.506 0.000 1.214 225 Y HN 0.468 nan 8.280 nan 0.000 0.455 226 Q N 4.950 123.837 119.800 -1.522 0.000 2.462 226 Q HA 0.625 4.965 4.340 0.000 0.000 0.285 226 Q C -3.183 171.869 176.000 -1.579 0.000 1.035 226 Q CA -2.666 52.154 55.803 -1.638 0.000 0.799 226 Q CB 2.599 30.571 28.738 -1.277 0.000 1.452 226 Q HN 0.356 nan 8.270 nan 0.000 0.404 227 P HA 0.054 nan 4.420 nan 0.000 0.268 227 P C -0.545 176.580 177.300 -0.291 0.000 1.204 227 P CA -0.160 62.688 63.100 -0.420 0.000 0.768 227 P CB 0.535 32.130 31.700 -0.176 0.000 0.842 228 K N 1.178 121.490 120.400 -0.148 0.000 2.438 228 K HA 0.087 4.407 4.320 0.000 0.000 0.206 228 K C 0.287 176.905 176.600 0.029 0.000 1.081 228 K CA 0.072 56.330 56.287 -0.047 0.000 1.053 228 K CB 0.371 32.832 32.500 -0.066 0.000 0.908 228 K HN 0.612 nan 8.250 nan 0.000 0.556 229 D N 0.290 120.703 120.400 0.021 0.000 2.361 229 D HA 0.006 4.646 4.640 0.000 0.000 0.239 229 D C 0.946 177.301 176.300 0.092 0.000 1.200 229 D CA 0.055 54.081 54.000 0.043 0.000 0.915 229 D CB 1.051 41.870 40.800 0.030 0.000 1.170 229 D HN -0.087 nan 8.370 nan 0.000 0.444 230 A N 1.164 124.033 122.820 0.081 0.000 1.969 230 A HA 0.000 4.320 4.320 0.000 0.000 0.218 230 A C 2.148 179.819 177.584 0.145 0.000 1.169 230 A CA 1.687 53.789 52.037 0.108 0.000 0.635 230 A CB -1.171 17.858 19.000 0.048 0.000 0.810 230 A HN 0.741 nan 8.150 nan 0.000 0.445 231 G N 0.111 108.970 108.800 0.098 0.000 2.498 231 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 231 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 231 G C 1.721 176.658 174.900 0.062 0.000 1.119 231 G CA 1.427 46.582 45.100 0.092 0.000 0.766 231 G HN 0.858 nan 8.290 nan 0.000 0.552 232 S N -1.300 114.425 115.700 0.040 0.000 2.507 232 S HA -0.003 4.467 4.470 0.000 0.000 0.235 232 S C 0.330 174.819 174.600 -0.185 0.000 0.988 232 S CA -0.118 58.001 58.200 -0.135 0.000 0.944 232 S CB -0.224 62.886 63.200 -0.150 0.000 0.762 232 S HN 0.354 nan 8.310 nan 0.000 0.526 233 W N 1.641 122.973 121.300 0.053 0.000 2.322 233 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 233 W C -0.529 176.032 176.519 0.071 0.000 0.991 233 W CA -1.649 55.742 57.345 0.076 0.000 1.448 233 W CB 0.072 29.547 29.460 0.024 0.000 1.239 233 W HN 0.079 nan 8.180 nan 0.000 0.399 234 F N 3.905 123.903 119.950 0.081 0.000 2.484 234 F HA 0.318 4.845 4.527 -0.000 0.000 0.360 234 F C 0.340 176.257 175.800 0.195 0.000 1.101 234 F CA 0.011 58.064 58.000 0.089 0.000 1.251 234 F CB 0.605 39.617 39.000 0.020 0.000 1.132 234 F HN 0.337 nan 8.300 nan 0.000 0.570 235 E N 3.980 123.752 120.200 -0.714 0.000 2.321 235 E HA 0.227 4.577 4.350 0.000 0.000 0.281 235 E C -1.560 174.634 176.600 -0.678 0.000 0.910 235 E CA -0.603 55.534 56.400 -0.439 0.000 0.770 235 E CB 1.219 30.814 29.700 -0.176 0.000 1.225 235 E HN 0.653 nan 8.360 nan 0.000 0.417 236 D N 2.994 123.157 120.400 -0.395 0.000 2.594 236 D HA 0.233 4.873 4.640 0.000 0.000 0.256 236 D C 0.951 177.172 176.300 -0.131 0.000 1.393 236 D CA 0.367 54.230 54.000 -0.227 0.000 0.797 236 D CB 0.743 41.482 40.800 -0.101 0.000 1.110 236 D HN 0.733 nan 8.370 nan 0.000 0.495 237 G N -0.103 108.611 108.800 -0.144 0.000 2.259 237 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 237 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 237 G C 0.457 175.235 174.900 -0.203 0.000 1.001 237 G CA 0.032 45.054 45.100 -0.131 0.000 0.627 237 G HN 0.408 nan 8.290 nan 0.000 0.501 238 T N 1.734 116.080 114.554 -0.347 0.000 2.888 238 T HA 0.416 4.766 4.350 0.000 0.000 0.301 238 T C 0.561 174.818 174.700 -0.740 0.000 1.001 238 T CA 0.214 61.941 62.100 -0.622 0.000 1.147 238 T CB 2.045 70.202 68.868 -1.186 0.000 0.931 238 T HN 0.493 nan 8.240 nan 0.000 0.541 239 V N 5.286 124.931 119.914 -0.449 0.000 2.339 239 V HA 0.084 4.205 4.120 0.000 0.000 0.261 239 V C 0.552 176.513 176.094 -0.222 0.000 1.058 239 V CA -0.570 61.571 62.300 -0.265 0.000 0.897 239 V CB 0.173 31.956 31.823 -0.066 0.000 1.052 239 V HN 1.011 nan 8.190 nan 0.000 0.480 240 W N 2.857 124.247 121.300 0.151 0.000 2.392 240 W HA -0.152 4.508 4.660 0.000 0.000 0.279 240 W C 2.222 178.873 176.519 0.219 0.000 1.225 240 W CA 1.128 58.601 57.345 0.214 0.000 1.233 240 W CB -0.340 29.241 29.460 0.202 0.000 1.122 240 W HN 0.752 nan 8.180 nan 0.000 0.561 241 N N 0.934 119.804 118.700 0.283 0.000 2.512 241 N HA -0.113 4.627 4.740 0.000 0.000 0.183 241 N C 1.296 176.869 175.510 0.106 0.000 1.073 241 N CA 0.786 53.939 53.050 0.172 0.000 0.911 241 N CB -0.392 38.167 38.487 0.120 0.000 0.964 241 N HN 0.269 nan 8.380 nan 0.000 0.447 242 K N -0.098 120.368 120.400 0.110 0.000 2.167 242 K HA 0.088 4.408 4.320 0.000 0.000 0.203 242 K C 0.202 176.831 176.600 0.047 0.000 1.052 242 K CA 0.785 57.111 56.287 0.065 0.000 0.956 242 K CB 0.228 32.758 32.500 0.051 0.000 0.735 242 K HN 0.292 nan 8.250 nan 0.000 0.451 243 E N -0.312 119.928 120.200 0.066 0.000 2.416 243 E HA 0.229 4.579 4.350 0.000 0.000 0.273 243 E C -0.919 175.648 176.600 -0.055 0.000 0.935 243 E CA -0.811 55.578 56.400 -0.020 0.000 0.784 243 E CB 0.984 30.595 29.700 -0.149 0.000 1.301 243 E HN -0.126 nan 8.360 nan 0.000 0.454 244 F N 1.670 121.581 119.950 -0.066 0.000 2.538 244 F HA 0.117 4.644 4.527 0.000 0.000 0.371 244 F C 1.180 176.841 175.800 -0.230 0.000 1.087 244 F CA 0.748 58.717 58.000 -0.051 0.000 1.250 244 F CB 0.429 39.369 39.000 -0.099 0.000 1.110 244 F HN 0.118 nan 8.300 nan 0.000 0.570 245 H N 2.320 121.512 119.070 0.203 0.000 2.894 245 H HA 0.487 5.043 4.556 0.000 0.000 0.368 245 H C -0.497 174.609 175.328 -0.370 0.000 1.181 245 H CA -1.071 54.926 56.048 -0.086 0.000 1.146 245 H CB 1.870 31.540 29.762 -0.154 0.000 1.839 245 H HN 0.425 nan 8.280 nan 0.000 0.557 246 R N 1.388 121.716 120.500 -0.287 0.000 2.294 246 R HA 0.342 4.682 4.340 0.000 0.000 0.319 246 R C -1.056 174.987 176.300 -0.428 0.000 0.984 246 R CA -0.450 55.512 56.100 -0.230 0.000 0.861 246 R CB 0.659 30.985 30.300 0.044 0.000 1.104 246 R HN 0.233 nan 8.270 nan 0.000 0.451 247 F N 0.729 120.767 119.950 0.147 0.000 2.477 247 F HA 0.549 5.076 4.527 -0.000 0.000 0.335 247 F C 0.741 176.616 175.800 0.125 0.000 1.130 247 F CA -0.746 57.322 58.000 0.114 0.000 0.948 247 F CB 2.296 41.329 39.000 0.056 0.000 1.154 247 F HN 0.552 nan 8.300 nan 0.000 0.439 248 G N 1.093 110.064 108.800 0.285 0.000 2.642 248 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 248 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 248 G C -2.174 172.801 174.900 0.125 0.000 1.341 248 G CA -1.097 44.057 45.100 0.090 0.000 0.916 248 G HN 0.572 nan 8.290 nan 0.000 0.474 249 V N 0.761 120.609 119.914 -0.110 0.000 2.686 249 V HA 0.575 4.695 4.120 0.000 0.000 0.306 249 V C -1.729 174.456 176.094 0.151 0.000 1.065 249 V CA -0.985 61.303 62.300 -0.020 0.000 0.894 249 V CB 1.815 33.535 31.823 -0.172 0.000 1.004 249 V HN 0.741 nan 8.190 nan 0.000 0.424 250 Y N 7.339 127.825 120.300 0.310 0.000 2.595 250 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 250 Y C -0.548 175.559 175.900 0.345 0.000 1.025 250 Y CA -1.873 56.481 58.100 0.424 0.000 1.295 250 Y CB 0.770 39.551 38.460 0.536 0.000 1.147 250 Y HN 0.831 nan 8.280 nan 0.000 0.515 251 W N 8.895 130.334 121.300 0.232 0.000 2.247 251 W HA 0.295 4.955 4.660 -0.000 0.000 0.394 251 W C 1.038 177.533 176.519 -0.039 0.000 0.939 251 W CA -0.980 56.387 57.345 0.037 0.000 1.548 251 W CB 0.011 29.523 29.460 0.087 0.000 1.610 251 W HN 0.750 nan 8.180 nan 0.000 0.336 252 R N 2.323 122.667 120.500 -0.261 0.000 2.062 252 R HA -0.014 4.326 4.340 0.000 0.000 0.226 252 R C -0.222 175.939 176.300 -0.232 0.000 1.125 252 R CA 2.032 57.774 56.100 -0.597 0.000 0.966 252 R CB 0.231 29.970 30.300 -0.935 0.000 0.861 252 R HN 0.524 nan 8.270 nan 0.000 0.433 253 D N -3.703 116.561 120.400 -0.227 0.000 2.692 253 D HA 0.196 4.836 4.640 0.000 0.000 0.303 253 D C -2.407 173.603 176.300 -0.484 0.000 1.278 253 D CA -1.472 52.211 54.000 -0.529 0.000 0.852 253 D CB 1.255 41.879 40.800 -0.294 0.000 1.375 253 D HN -0.304 nan 8.370 nan 0.000 0.453 254 P HA 0.055 nan 4.420 nan 0.000 0.231 254 P C -0.287 176.547 177.300 -0.776 0.000 1.158 254 P CA 0.899 63.591 63.100 -0.681 0.000 0.763 254 P CB -0.019 31.172 31.700 -0.848 0.000 0.805 255 W N -2.627 118.630 121.300 -0.072 0.000 2.467 255 W HA 0.287 4.947 4.660 0.000 0.000 0.369 255 W C 0.196 176.721 176.519 0.011 0.000 0.938 255 W CA -0.366 56.954 57.345 -0.043 0.000 1.845 255 W CB 0.259 29.698 29.460 -0.036 0.000 1.167 255 W HN -0.031 nan 8.180 nan 0.000 0.558 256 H N 0.476 119.568 119.070 0.037 0.000 3.149 256 H HA 0.485 5.041 4.556 -0.000 0.000 0.334 256 H C -1.266 174.034 175.328 -0.046 0.000 1.000 256 H CA -0.552 55.497 56.048 0.003 0.000 1.415 256 H CB 0.768 30.526 29.762 -0.006 0.000 1.819 256 H HN -0.177 nan 8.280 nan 0.000 0.486 257 L N 4.305 125.540 121.223 0.021 0.000 2.381 257 L HA 0.514 4.854 4.340 0.000 0.000 0.268 257 L C -0.687 176.158 176.870 -0.042 0.000 0.997 257 L CA -0.741 54.080 54.840 -0.032 0.000 0.818 257 L CB 2.400 44.331 42.059 -0.213 0.000 1.310 257 L HN 0.633 nan 8.230 nan 0.000 0.416 258 E N 1.832 122.036 120.200 0.008 0.000 2.234 258 E HA 0.449 4.799 4.350 0.000 0.000 0.266 258 E C -1.784 174.734 176.600 -0.137 0.000 0.877 258 E CA -0.703 55.710 56.400 0.022 0.000 0.758 258 E CB 2.350 32.219 29.700 0.280 0.000 1.170 258 E HN 0.308 nan 8.360 nan 0.000 0.415 259 Y N 1.353 121.582 120.300 -0.118 0.000 2.330 259 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 259 Y C -0.706 175.027 175.900 -0.279 0.000 1.036 259 Y CA -0.601 57.458 58.100 -0.068 0.000 1.125 259 Y CB 0.934 39.336 38.460 -0.097 0.000 1.194 259 Y HN 0.448 nan 8.280 nan 0.000 0.469 260 Y N 3.298 123.720 120.300 0.204 0.000 2.350 260 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 260 Y C -0.491 175.453 175.900 0.073 0.000 0.961 260 Y CA -1.017 57.164 58.100 0.134 0.000 1.100 260 Y CB 1.436 40.026 38.460 0.216 0.000 1.179 260 Y HN 0.384 nan 8.280 nan 0.000 0.454 261 I N 3.542 124.163 120.570 0.085 0.000 2.406 261 I HA 0.237 4.407 4.170 0.000 0.000 0.290 261 I C -0.659 175.497 176.117 0.065 0.000 0.999 261 I CA -0.773 60.518 61.300 -0.015 0.000 1.124 261 I CB 1.635 39.545 38.000 -0.150 0.000 1.289 261 I HN 0.676 nan 8.210 nan 0.000 0.441 262 D N 5.382 125.817 120.400 0.058 0.000 2.701 262 D HA -0.206 4.434 4.640 0.000 0.000 0.235 262 D C 1.101 177.487 176.300 0.144 0.000 1.155 262 D CA 1.648 55.725 54.000 0.130 0.000 0.649 262 D CB -0.911 40.008 40.800 0.198 0.000 1.050 262 D HN 1.159 nan 8.370 nan 0.000 0.425 263 G N -2.302 106.595 108.800 0.162 0.000 2.159 263 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 263 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 263 G C 0.277 175.298 174.900 0.202 0.000 0.977 263 G CA 0.278 45.462 45.100 0.140 0.000 0.652 263 G HN 0.606 nan 8.290 nan 0.000 0.531 264 V N 1.607 121.661 119.914 0.234 0.000 2.495 264 V HA 0.530 4.650 4.120 0.000 0.000 0.298 264 V C 0.846 177.028 176.094 0.147 0.000 1.031 264 V CA -0.957 61.459 62.300 0.193 0.000 0.871 264 V CB 1.977 33.871 31.823 0.118 0.000 0.988 264 V HN 0.332 nan 8.190 nan 0.000 0.432 265 L N 5.867 127.135 121.223 0.075 0.000 2.500 265 L HA 0.149 4.489 4.340 0.000 0.000 0.272 265 L C 1.013 177.778 176.870 -0.175 0.000 1.149 265 L CA 0.332 55.003 54.840 -0.282 0.000 0.897 265 L CB 1.335 43.290 42.059 -0.174 0.000 1.178 265 L HN 0.788 nan 8.230 nan 0.000 0.473 266 V N 2.202 121.962 119.914 -0.256 0.000 3.621 266 V HA 0.366 4.486 4.120 0.000 0.000 0.263 266 V C 0.569 176.604 176.094 -0.098 0.000 1.272 266 V CA -0.167 61.991 62.300 -0.237 0.000 1.080 266 V CB 0.162 31.547 31.823 -0.729 0.000 0.816 266 V HN 0.879 nan 8.190 nan 0.000 0.451 267 R N -0.514 119.938 120.500 -0.080 0.000 2.633 267 R HA 0.537 4.877 4.340 0.000 0.000 0.255 267 R C -1.681 174.654 176.300 0.058 0.000 1.106 267 R CA -0.017 56.089 56.100 0.009 0.000 0.959 267 R CB 2.032 32.326 30.300 -0.011 0.000 1.259 267 R HN 0.247 nan 8.270 nan 0.000 0.453 268 T N 3.061 117.633 114.554 0.030 0.000 2.840 268 T HA 0.419 4.769 4.350 0.000 0.000 0.287 268 T C -1.212 173.464 174.700 -0.041 0.000 0.991 268 T CA -0.500 61.588 62.100 -0.020 0.000 0.964 268 T CB 1.591 70.424 68.868 -0.059 0.000 0.954 268 T HN 0.216 nan 8.240 nan 0.000 0.438 269 V N 3.117 122.998 119.914 -0.054 0.000 2.350 269 V HA 0.748 4.868 4.120 0.000 0.000 0.285 269 V C -0.203 175.807 176.094 -0.140 0.000 1.014 269 V CA -0.466 61.816 62.300 -0.030 0.000 0.831 269 V CB 1.463 33.342 31.823 0.093 0.000 1.000 269 V HN 0.885 nan 8.190 nan 0.000 0.433 270 S N 3.489 119.122 115.700 -0.112 0.000 2.566 270 S HA 0.838 5.308 4.470 0.000 0.000 0.273 270 S C -0.328 174.274 174.600 0.003 0.000 1.157 270 S CA 0.417 58.549 58.200 -0.113 0.000 0.938 270 S CB 1.447 64.481 63.200 -0.276 0.000 1.087 270 S HN 2.026 nan 8.310 nan 0.000 0.474 271 G N 3.579 112.427 108.800 0.081 0.000 2.663 271 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 271 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 271 G C 0.024 174.916 174.900 -0.013 0.000 1.246 271 G CA -0.098 44.992 45.100 -0.017 0.000 0.795 271 G HN 0.748 nan 8.290 nan 0.000 0.627 272 K N -0.239 119.974 120.400 -0.312 0.000 2.097 272 K HA -0.071 4.249 4.320 0.000 0.000 0.206 272 K C 1.933 178.430 176.600 -0.171 0.000 1.049 272 K CA 1.841 57.887 56.287 -0.402 0.000 0.933 272 K CB -0.086 31.992 32.500 -0.702 0.000 0.717 272 K HN 0.502 nan 8.250 nan 0.000 0.442 273 D N 0.474 120.782 120.400 -0.154 0.000 2.178 273 D HA -0.139 4.501 4.640 0.000 0.000 0.201 273 D C 1.674 177.929 176.300 -0.075 0.000 0.980 273 D CA 0.932 54.855 54.000 -0.128 0.000 0.842 273 D CB 0.106 40.850 40.800 -0.094 0.000 0.948 273 D HN 0.211 nan 8.370 nan 0.000 0.472 274 I N -0.327 120.249 120.570 0.011 0.000 3.265 274 I HA -0.067 4.103 4.170 0.000 0.000 0.282 274 I C 1.616 177.895 176.117 0.271 0.000 1.207 274 I CA 0.220 61.592 61.300 0.120 0.000 1.449 274 I CB 0.422 38.485 38.000 0.104 0.000 1.121 274 I HN -0.161 nan 8.210 nan 0.000 0.442 275 I N 0.483 121.201 120.570 0.248 0.000 2.277 275 I HA -0.083 4.087 4.170 0.000 0.000 0.243 275 I C 0.419 176.728 176.117 0.319 0.000 1.094 275 I CA 1.347 62.863 61.300 0.361 0.000 1.393 275 I CB -0.609 37.596 38.000 0.341 0.000 1.078 275 I HN 0.261 nan 8.210 nan 0.000 0.417 276 D N 0.093 120.559 120.400 0.110 0.000 3.118 276 D HA 0.141 4.781 4.640 0.000 0.000 0.286 276 D C -1.870 174.170 176.300 -0.432 0.000 1.255 276 D CA -1.267 52.626 54.000 -0.177 0.000 0.748 276 D CB 0.698 41.558 40.800 0.100 0.000 1.332 276 D HN -0.044 nan 8.370 nan 0.000 0.575 277 P HA -0.105 nan 4.420 nan 0.000 0.221 277 P C 0.603 177.548 177.300 -0.593 0.000 1.150 277 P CA 0.723 63.490 63.100 -0.554 0.000 0.800 277 P CB 0.259 31.683 31.700 -0.460 0.000 0.787 278 K N -1.042 118.942 120.400 -0.694 0.000 2.504 278 K HA 0.038 4.359 4.320 0.000 0.000 0.199 278 K C -0.089 176.412 176.600 -0.164 0.000 1.028 278 K CA -0.187 55.813 56.287 -0.477 0.000 1.164 278 K CB -0.531 31.520 32.500 -0.748 0.000 0.877 278 K HN 0.204 nan 8.250 nan 0.000 0.508 279 H N -0.915 118.096 119.070 -0.099 0.000 2.820 279 H HA -0.179 4.377 4.556 0.000 0.000 0.295 279 H C 0.459 175.942 175.328 0.258 0.000 1.187 279 H CA 0.628 56.727 56.048 0.084 0.000 1.144 279 H CB -1.705 28.102 29.762 0.076 0.000 1.354 279 H HN 0.239 nan 8.280 nan 0.000 0.395 280 F N 0.759 120.738 119.950 0.049 0.000 2.365 280 F HA -0.079 4.448 4.527 0.000 0.000 0.300 280 F C 2.647 178.495 175.800 0.080 0.000 1.090 280 F CA 1.792 59.823 58.000 0.052 0.000 1.408 280 F CB -0.426 38.583 39.000 0.014 0.000 1.060 280 F HN 0.314 nan 8.300 nan 0.000 0.534 281 T N -3.052 111.669 114.554 0.278 0.000 3.206 281 T HA 0.117 4.467 4.350 0.000 0.000 0.253 281 T C 0.463 175.282 174.700 0.199 0.000 1.042 281 T CA -0.412 61.809 62.100 0.201 0.000 0.931 281 T CB -0.743 68.209 68.868 0.139 0.000 1.029 281 T HN -0.181 nan 8.240 nan 0.000 0.564 282 N N 3.308 122.139 118.700 0.218 0.000 2.411 282 N HA 0.042 4.782 4.740 0.000 0.000 0.261 282 N C 1.696 177.283 175.510 0.128 0.000 1.248 282 N CA 0.541 53.697 53.050 0.176 0.000 0.885 282 N CB 1.513 40.090 38.487 0.150 0.000 1.062 282 N HN 0.563 nan 8.380 nan 0.000 0.471 283 T N -1.372 113.249 114.554 0.112 0.000 2.788 283 T HA -0.088 4.263 4.350 0.000 0.000 0.268 283 T C 0.676 175.416 174.700 0.068 0.000 1.044 283 T CA 0.991 63.142 62.100 0.086 0.000 1.139 283 T CB -0.140 68.775 68.868 0.079 0.000 0.867 283 T HN 0.358 nan 8.240 nan 0.000 0.454 284 T N 2.958 117.550 114.554 0.063 0.000 2.788 284 T HA 0.436 4.787 4.350 0.000 0.000 0.296 284 T C -0.936 173.790 174.700 0.043 0.000 1.009 284 T CA -0.361 61.766 62.100 0.045 0.000 0.949 284 T CB 0.896 69.784 68.868 0.032 0.000 0.946 284 T HN 0.392 nan 8.240 nan 0.000 0.453 285 D N 3.340 123.764 120.400 0.041 0.000 3.729 285 D HA -0.095 4.545 4.640 0.000 0.000 0.242 285 D C -2.739 173.599 176.300 0.062 0.000 1.091 285 D CA -0.379 53.644 54.000 0.039 0.000 1.096 285 D CB -0.112 40.704 40.800 0.026 0.000 0.901 285 D HN 0.236 nan 8.370 nan 0.000 0.416 286 P HA 0.352 nan 4.420 nan 0.000 0.267 286 P C 1.126 178.472 177.300 0.078 0.000 1.209 286 P CA 1.193 64.344 63.100 0.084 0.000 0.763 286 P CB 0.821 32.536 31.700 0.025 0.000 0.816 287 G N 2.780 111.703 108.800 0.205 0.000 2.238 287 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 287 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 287 G C 0.386 175.404 174.900 0.196 0.000 0.996 287 G CA -0.336 44.913 45.100 0.247 0.000 0.632 287 G HN 0.650 nan 8.290 nan 0.000 0.503 288 N N 1.839 120.616 118.700 0.128 0.000 2.402 288 N HA 0.394 5.134 4.740 0.000 0.000 0.259 288 N C 1.476 176.982 175.510 -0.007 0.000 1.167 288 N CA 0.903 53.985 53.050 0.054 0.000 0.949 288 N CB 0.790 39.284 38.487 0.011 0.000 1.212 288 N HN 0.382 nan 8.380 nan 0.000 0.493 289 T N 0.054 114.631 114.554 0.038 0.000 3.219 289 T HA 0.001 4.351 4.350 0.000 0.000 0.249 289 T C 0.940 175.563 174.700 -0.128 0.000 1.099 289 T CA 0.318 62.453 62.100 0.059 0.000 0.988 289 T CB -0.299 68.722 68.868 0.255 0.000 0.999 289 T HN 0.708 nan 8.240 nan 0.000 0.550 290 E N 0.798 120.914 120.200 -0.140 0.000 2.364 290 E HA 0.249 4.599 4.350 0.000 0.000 0.196 290 E C 0.331 176.837 176.600 -0.157 0.000 0.990 290 E CA -0.136 56.197 56.400 -0.112 0.000 0.886 290 E CB 0.060 29.728 29.700 -0.053 0.000 0.866 290 E HN 0.511 nan 8.360 nan 0.000 0.493 291 I N 1.960 122.399 120.570 -0.219 0.000 2.406 291 I HA 0.210 4.380 4.170 0.000 0.000 0.290 291 I C -1.016 174.937 176.117 -0.273 0.000 0.999 291 I CA -1.094 60.100 61.300 -0.178 0.000 1.124 291 I CB 1.816 39.760 38.000 -0.092 0.000 1.289 291 I HN -0.081 nan 8.210 nan 0.000 0.441 292 D N 4.873 125.167 120.400 -0.177 0.000 2.428 292 D HA 0.199 4.839 4.640 0.000 0.000 0.221 292 D C 0.402 176.720 176.300 0.030 0.000 1.123 292 D CA -0.121 53.830 54.000 -0.080 0.000 0.869 292 D CB 0.828 41.644 40.800 0.028 0.000 1.032 292 D HN 0.610 nan 8.370 nan 0.000 0.506 293 T N 0.499 115.099 114.554 0.076 0.000 3.415 293 T HA 0.323 4.673 4.350 0.000 0.000 0.282 293 T C 0.654 175.464 174.700 0.183 0.000 1.007 293 T CA -0.720 61.446 62.100 0.111 0.000 0.958 293 T CB -0.112 68.801 68.868 0.075 0.000 1.171 293 T HN 0.121 nan 8.240 nan 0.000 0.500 294 R N 1.437 122.100 120.500 0.272 0.000 2.491 294 R HA 0.327 4.667 4.340 0.000 0.000 0.283 294 R C 1.729 178.254 176.300 0.375 0.000 1.072 294 R CA 0.435 56.752 56.100 0.361 0.000 1.048 294 R CB 0.696 31.301 30.300 0.509 0.000 0.983 294 R HN 0.511 nan 8.270 nan 0.000 0.450 295 T N -0.491 114.204 114.554 0.234 0.000 3.051 295 T HA 0.185 4.535 4.350 0.000 0.000 0.255 295 T C 1.166 175.770 174.700 -0.160 0.000 1.085 295 T CA 0.241 62.413 62.100 0.121 0.000 1.109 295 T CB 0.093 69.008 68.868 0.079 0.000 0.921 295 T HN 0.835 nan 8.240 nan 0.000 0.488 296 G N 1.826 110.379 108.800 -0.412 0.000 2.598 296 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 296 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 296 G C -0.350 174.249 174.900 -0.502 0.000 1.302 296 G CA -0.321 44.085 45.100 -1.156 0.000 0.903 296 G HN 0.644 nan 8.290 nan 0.000 0.575 297 L N 2.544 123.475 121.223 -0.486 0.000 2.391 297 L HA 0.229 4.569 4.340 0.000 0.000 0.249 297 L C 1.753 178.736 176.870 0.189 0.000 1.308 297 L CA 0.254 55.021 54.840 -0.122 0.000 1.209 297 L CB -0.356 41.575 42.059 -0.214 0.000 1.401 297 L HN 0.680 nan 8.230 nan 0.000 0.416 298 N N 0.595 119.394 118.700 0.166 0.000 2.322 298 N HA -0.026 4.714 4.740 0.000 0.000 0.181 298 N C 0.273 176.029 175.510 0.409 0.000 1.088 298 N CA -0.136 53.113 53.050 0.332 0.000 0.885 298 N CB 0.520 39.100 38.487 0.155 0.000 1.013 298 N HN 0.345 nan 8.380 nan 0.000 0.472 299 K N 1.445 122.050 120.400 0.341 0.000 2.205 299 K HA 0.168 4.488 4.320 0.000 0.000 0.279 299 K C -0.131 176.682 176.600 0.355 0.000 1.027 299 K CA -0.464 55.980 56.287 0.262 0.000 0.932 299 K CB 1.652 34.264 32.500 0.187 0.000 1.032 299 K HN 0.127 nan 8.250 nan 0.000 0.466 300 E N 2.164 122.495 120.200 0.219 0.000 2.508 300 E HA -0.092 4.258 4.350 0.000 0.000 0.266 300 E C -0.475 176.261 176.600 0.227 0.000 1.010 300 E CA 0.855 57.373 56.400 0.197 0.000 0.955 300 E CB 0.495 30.240 29.700 0.074 0.000 0.946 300 E HN 0.290 nan 8.360 nan 0.000 0.454 301 M N 2.277 122.021 119.600 0.240 0.000 2.446 301 M HA 0.224 4.704 4.480 0.000 0.000 0.294 301 M C -1.151 175.177 176.300 0.045 0.000 1.158 301 M CA -0.971 54.409 55.300 0.132 0.000 0.899 301 M CB 2.012 34.682 32.600 0.117 0.000 1.687 301 M HN 0.306 nan 8.290 nan 0.000 0.455 302 D N 2.730 123.103 120.400 -0.046 0.000 2.382 302 D HA 0.312 4.952 4.640 0.000 0.000 0.245 302 D C -0.351 175.863 176.300 -0.144 0.000 1.120 302 D CA 0.263 54.199 54.000 -0.106 0.000 0.890 302 D CB 1.082 41.773 40.800 -0.182 0.000 1.201 302 D HN 0.424 nan 8.370 nan 0.000 0.433 303 I N 2.428 122.953 120.570 -0.075 0.000 2.371 303 I HA 0.222 4.392 4.170 0.000 0.000 0.290 303 I C 0.313 176.390 176.117 -0.067 0.000 1.028 303 I CA -0.236 61.051 61.300 -0.022 0.000 1.345 303 I CB 0.586 38.671 38.000 0.141 0.000 1.407 303 I HN 0.055 nan 8.210 nan 0.000 0.501 304 I N 7.393 127.783 120.570 -0.300 0.000 2.498 304 I HA 0.457 4.627 4.170 0.000 0.000 0.290 304 I C -0.581 175.430 176.117 -0.176 0.000 1.032 304 I CA -0.527 60.519 61.300 -0.423 0.000 1.073 304 I CB 2.108 39.451 38.000 -1.095 0.000 1.251 304 I HN 0.386 nan 8.210 nan 0.000 0.426 305 I N 6.433 126.987 120.570 -0.026 0.000 2.418 305 I HA 0.411 4.581 4.170 0.000 0.000 0.287 305 I C -0.739 175.446 176.117 0.113 0.000 1.008 305 I CA -0.397 60.968 61.300 0.107 0.000 1.104 305 I CB 1.532 39.512 38.000 -0.033 0.000 1.264 305 I HN 0.675 nan 8.210 nan 0.000 0.438 306 N N 3.322 122.179 118.700 0.263 0.000 3.243 306 N HA 0.559 5.299 4.740 0.000 0.000 0.280 306 N C -0.923 174.700 175.510 0.189 0.000 1.545 306 N CA -0.700 52.455 53.050 0.175 0.000 0.854 306 N CB 1.547 40.074 38.487 0.067 0.000 1.612 306 N HN 0.424 nan 8.380 nan 0.000 0.577 307 T N -3.340 111.316 114.554 0.169 0.000 2.924 307 T HA 0.772 5.122 4.350 0.000 0.000 0.291 307 T C -0.926 173.866 174.700 0.154 0.000 1.045 307 T CA -0.665 61.467 62.100 0.054 0.000 1.015 307 T CB 1.828 70.698 68.868 0.003 0.000 1.103 307 T HN 0.560 nan 8.240 nan 0.000 0.496 308 E N 0.465 120.669 120.200 0.008 0.000 2.321 308 E HA 0.315 4.665 4.350 0.000 0.000 0.278 308 E C -1.826 174.714 176.600 -0.101 0.000 0.902 308 E CA -0.734 55.641 56.400 -0.042 0.000 0.758 308 E CB 2.421 32.107 29.700 -0.023 0.000 1.213 308 E HN 0.830 nan 8.360 nan 0.000 0.426 309 D N 2.248 122.547 120.400 -0.168 0.000 2.295 309 D HA 0.086 4.726 4.640 0.000 0.000 0.248 309 D C -0.867 175.335 176.300 -0.164 0.000 1.154 309 D CA 0.098 54.000 54.000 -0.163 0.000 0.857 309 D CB 0.702 41.391 40.800 -0.185 0.000 1.117 309 D HN 0.170 nan 8.370 nan 0.000 0.468 310 Q N 2.242 121.964 119.800 -0.130 0.000 2.266 310 Q HA 0.270 4.610 4.340 0.000 0.000 0.261 310 Q C 0.977 176.908 176.000 -0.114 0.000 0.985 310 Q CA -0.794 54.974 55.803 -0.059 0.000 0.873 310 Q CB 1.847 30.655 28.738 0.117 0.000 1.306 310 Q HN 0.463 nan 8.270 nan 0.000 0.447 311 T N 1.316 115.873 114.554 0.004 0.000 2.684 311 T HA -0.159 4.191 4.350 0.000 0.000 0.267 311 T C 1.352 176.066 174.700 0.024 0.000 1.036 311 T CA 1.732 63.836 62.100 0.007 0.000 1.148 311 T CB -0.200 68.703 68.868 0.059 0.000 0.863 311 T HN 0.799 nan 8.240 nan 0.000 0.436 312 W N 2.610 123.899 121.300 -0.017 0.000 2.424 312 W HA -0.055 4.605 4.660 0.000 0.000 0.264 312 W C 1.390 177.889 176.519 -0.034 0.000 1.229 312 W CA 0.477 57.812 57.345 -0.017 0.000 1.208 312 W CB -0.702 28.759 29.460 0.000 0.000 1.127 312 W HN 0.286 nan 8.180 nan 0.000 0.588 313 R N 0.742 120.803 120.500 -0.732 0.000 2.123 313 R HA -0.019 4.321 4.340 0.000 0.000 0.209 313 R C 2.637 178.733 176.300 -0.341 0.000 1.078 313 R CA 1.471 57.149 56.100 -0.704 0.000 1.028 313 R CB -0.644 29.125 30.300 -0.886 0.000 0.939 313 R HN 0.163 nan 8.270 nan 0.000 0.463 314 S N -0.152 115.390 115.700 -0.263 0.000 2.478 314 S HA 0.102 4.572 4.470 0.000 0.000 0.222 314 S C 0.951 175.468 174.600 -0.140 0.000 1.008 314 S CA -0.013 58.076 58.200 -0.185 0.000 0.928 314 S CB 0.428 63.532 63.200 -0.161 0.000 0.781 314 S HN -0.041 nan 8.310 nan 0.000 0.518 315 S N 3.481 119.114 115.700 -0.111 0.000 2.204 315 S HA 0.393 4.863 4.470 0.000 0.000 0.178 315 S C -2.776 171.803 174.600 -0.034 0.000 1.493 315 S CA -1.083 57.076 58.200 -0.069 0.000 1.266 315 S CB 0.952 64.124 63.200 -0.046 0.000 1.232 315 S HN 0.439 nan 8.310 nan 0.000 0.406 316 P HA 0.133 nan 4.420 nan 0.000 0.267 316 P C 0.812 178.124 177.300 0.020 0.000 1.200 316 P CA -0.064 63.042 63.100 0.011 0.000 0.772 316 P CB 0.804 32.488 31.700 -0.027 0.000 0.855 317 A N 3.056 125.909 122.820 0.055 0.000 1.940 317 A HA -0.190 4.130 4.320 0.000 0.000 0.219 317 A C 2.289 179.883 177.584 0.017 0.000 1.176 317 A CA 2.224 54.285 52.037 0.040 0.000 0.631 317 A CB -1.651 17.383 19.000 0.056 0.000 0.814 317 A HN 0.678 nan 8.150 nan 0.000 0.446 318 S N -1.319 114.389 115.700 0.012 0.000 2.419 318 S HA 0.169 4.639 4.470 0.000 0.000 0.235 318 S C 1.718 176.304 174.600 -0.022 0.000 1.019 318 S CA 1.470 59.666 58.200 -0.007 0.000 0.982 318 S CB -0.963 62.229 63.200 -0.013 0.000 0.789 318 S HN 2.047 nan 8.310 nan 0.000 0.490 319 G N 0.695 109.477 108.800 -0.030 0.000 2.155 319 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 319 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 319 G C -0.105 174.759 174.900 -0.061 0.000 0.983 319 G CA 0.437 45.512 45.100 -0.043 0.000 0.676 319 G HN 0.589 nan 8.290 nan 0.000 0.528 320 L N -0.244 120.935 121.223 -0.073 0.000 2.292 320 L HA 0.432 4.772 4.340 0.000 0.000 0.284 320 L C 1.623 178.412 176.870 -0.135 0.000 1.065 320 L CA -0.698 54.088 54.840 -0.091 0.000 0.806 320 L CB 1.511 43.519 42.059 -0.086 0.000 1.175 320 L HN 0.145 nan 8.230 nan 0.000 0.431 321 Q N 1.589 121.309 119.800 -0.133 0.000 2.226 321 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 321 Q C 2.058 177.917 176.000 -0.235 0.000 0.975 321 Q CA 1.943 57.645 55.803 -0.168 0.000 0.866 321 Q CB 0.083 28.746 28.738 -0.125 0.000 0.915 321 Q HN 0.839 nan 8.270 nan 0.000 0.440 322 S N -0.384 115.197 115.700 -0.198 0.000 2.419 322 S HA -0.083 4.387 4.470 0.000 0.000 0.233 322 S C 0.969 175.363 174.600 -0.343 0.000 1.016 322 S CA 1.132 59.202 58.200 -0.217 0.000 0.974 322 S CB -0.202 62.919 63.200 -0.132 0.000 0.786 322 S HN 0.411 nan 8.310 nan 0.000 0.492 323 N N 1.330 119.821 118.700 -0.350 0.000 2.321 323 N HA 0.181 4.921 4.740 0.000 0.000 0.242 323 N C -0.948 174.163 175.510 -0.665 0.000 1.141 323 N CA 0.102 52.888 53.050 -0.440 0.000 0.864 323 N CB 0.861 39.281 38.487 -0.112 0.000 1.100 323 N HN 0.296 nan 8.380 nan 0.000 0.510 324 T N 1.213 115.308 114.554 -0.765 0.000 2.770 324 T HA 0.328 4.678 4.350 0.000 0.000 0.297 324 T C -0.769 173.534 174.700 -0.663 0.000 0.997 324 T CA -0.228 61.539 62.100 -0.554 0.000 0.949 324 T CB 0.158 68.836 68.868 -0.317 0.000 0.941 324 T HN 0.042 nan 8.240 nan 0.000 0.457 325 Y N 1.962 122.122 120.300 -0.233 0.000 2.575 325 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 325 Y C 0.662 176.419 175.900 -0.238 0.000 0.979 325 Y CA -0.826 57.145 58.100 -0.215 0.000 1.286 325 Y CB 1.563 39.876 38.460 -0.244 0.000 1.093 325 Y HN 0.526 nan 8.280 nan 0.000 0.501 326 T N 3.436 117.944 114.554 -0.076 0.000 2.942 326 T HA 0.459 4.809 4.350 0.000 0.000 0.327 326 T C -3.158 171.496 174.700 -0.076 0.000 1.360 326 T CA -2.114 59.928 62.100 -0.097 0.000 1.055 326 T CB 1.572 70.364 68.868 -0.126 0.000 1.261 326 T HN 0.059 nan 8.240 nan 0.000 0.485 327 P HA 0.223 nan 4.420 nan 0.000 0.268 327 P C -0.013 177.263 177.300 -0.039 0.000 1.204 327 P CA -0.062 63.011 63.100 -0.045 0.000 0.768 327 P CB 0.356 32.033 31.700 -0.038 0.000 0.842 328 T N -1.163 113.378 114.554 -0.022 0.000 2.788 328 T HA 0.169 4.519 4.350 0.000 0.000 0.280 328 T C 0.903 175.600 174.700 -0.006 0.000 0.984 328 T CA -0.457 61.633 62.100 -0.016 0.000 0.972 328 T CB 0.556 69.422 68.868 -0.003 0.000 1.039 328 T HN 0.210 nan 8.240 nan 0.000 0.530 329 D N 0.030 120.427 120.400 -0.005 0.000 2.144 329 D HA -0.138 4.502 4.640 0.000 0.000 0.199 329 D C 1.922 178.230 176.300 0.013 0.000 0.984 329 D CA 1.019 55.020 54.000 0.002 0.000 0.834 329 D CB -0.354 40.445 40.800 -0.001 0.000 0.955 329 D HN 0.725 nan 8.370 nan 0.000 0.465 330 N N 0.788 119.497 118.700 0.015 0.000 2.166 330 N HA -0.168 4.572 4.740 0.000 0.000 0.186 330 N C 1.457 176.985 175.510 0.030 0.000 1.019 330 N CA 0.814 53.877 53.050 0.022 0.000 0.856 330 N CB 0.200 38.702 38.487 0.025 0.000 0.993 330 N HN 0.214 nan 8.380 nan 0.000 0.426 331 E N 0.407 120.625 120.200 0.031 0.000 2.107 331 E HA -0.066 4.284 4.350 0.000 0.000 0.191 331 E C 2.006 178.627 176.600 0.035 0.000 0.982 331 E CA 0.528 56.950 56.400 0.037 0.000 0.809 331 E CB 0.069 29.790 29.700 0.034 0.000 0.756 331 E HN 0.397 nan 8.360 nan 0.000 0.459 332 L N 1.098 122.339 121.223 0.030 0.000 2.362 332 L HA -0.107 4.233 4.340 0.000 0.000 0.219 332 L C 2.453 179.359 176.870 0.060 0.000 1.134 332 L CA 0.809 55.675 54.840 0.043 0.000 0.807 332 L CB -0.329 41.748 42.059 0.029 0.000 0.927 332 L HN 0.178 nan 8.230 nan 0.000 0.447 333 S N -1.339 114.389 115.700 0.045 0.000 2.481 333 S HA -0.089 4.381 4.470 0.000 0.000 0.231 333 S C 1.080 175.706 174.600 0.044 0.000 0.996 333 S CA 0.089 58.315 58.200 0.044 0.000 0.942 333 S CB -0.334 62.884 63.200 0.030 0.000 0.768 333 S HN 0.370 nan 8.310 nan 0.000 0.520 334 N N 1.249 119.976 118.700 0.046 0.000 2.469 334 N HA 0.315 5.055 4.740 0.000 0.000 0.239 334 N C 0.486 176.033 175.510 0.061 0.000 1.053 334 N CA -0.197 52.879 53.050 0.043 0.000 0.937 334 N CB 0.448 38.957 38.487 0.037 0.000 1.163 334 N HN 0.315 nan 8.380 nan 0.000 0.509 335 I N 2.040 122.644 120.570 0.057 0.000 2.286 335 I HA -0.178 3.992 4.170 0.000 0.000 0.245 335 I C 2.201 178.361 176.117 0.071 0.000 1.104 335 I CA 0.827 62.175 61.300 0.081 0.000 1.397 335 I CB 0.057 38.060 38.000 0.006 0.000 1.072 335 I HN 0.600 nan 8.210 nan 0.000 0.417 336 E N 0.985 121.206 120.200 0.036 0.000 2.110 336 E HA -0.247 4.103 4.350 0.000 0.000 0.193 336 E C 1.807 178.438 176.600 0.052 0.000 0.988 336 E CA 1.212 57.633 56.400 0.036 0.000 0.804 336 E CB 0.078 29.790 29.700 0.020 0.000 0.745 336 E HN 0.416 nan 8.360 nan 0.000 0.458 337 N N 0.944 119.675 118.700 0.051 0.000 2.289 337 N HA -0.100 4.640 4.740 0.000 0.000 0.184 337 N C 0.476 176.021 175.510 0.058 0.000 1.016 337 N CA 0.825 53.904 53.050 0.048 0.000 0.872 337 N CB -0.084 38.429 38.487 0.043 0.000 0.973 337 N HN 0.186 nan 8.380 nan 0.000 0.433 338 N N -0.061 118.692 118.700 0.089 0.000 2.389 338 N HA 0.091 4.831 4.740 0.000 0.000 0.260 338 N C -0.752 174.872 175.510 0.190 0.000 1.191 338 N CA 0.147 53.264 53.050 0.112 0.000 0.885 338 N CB 0.914 39.469 38.487 0.114 0.000 1.162 338 N HN -0.048 nan 8.380 nan 0.000 0.512 339 T N 1.010 115.667 114.554 0.172 0.000 2.791 339 T HA 0.267 4.617 4.350 0.000 0.000 0.288 339 T C -0.800 174.019 174.700 0.198 0.000 0.999 339 T CA -0.411 61.815 62.100 0.211 0.000 0.952 339 T CB 1.078 70.034 68.868 0.147 0.000 0.938 339 T HN 0.003 nan 8.240 nan 0.000 0.444 340 F N 3.226 123.183 119.950 0.012 0.000 2.411 340 F HA 0.670 5.197 4.527 0.000 0.000 0.350 340 F C 0.432 176.181 175.800 -0.085 0.000 1.114 340 F CA -1.404 56.566 58.000 -0.050 0.000 1.135 340 F CB 0.636 39.607 39.000 -0.048 0.000 1.120 340 F HN 0.582 nan 8.300 nan 0.000 0.495 341 G N 5.031 113.660 108.800 -0.284 0.000 2.470 341 G HA2 0.568 4.528 3.960 0.000 0.000 0.320 341 G HA3 0.568 4.528 3.960 0.000 0.000 0.320 341 G C -2.004 172.629 174.900 -0.446 0.000 1.245 341 G CA -0.645 44.249 45.100 -0.342 0.000 0.935 341 G HN 0.557 nan 8.290 nan 0.000 0.476 342 V N 2.732 122.381 119.914 -0.442 0.000 2.376 342 V HA 0.157 4.277 4.120 0.000 0.000 0.287 342 V C 0.599 176.601 176.094 -0.153 0.000 1.015 342 V CA -0.452 61.669 62.300 -0.299 0.000 0.834 342 V CB 1.418 32.978 31.823 -0.438 0.000 1.001 342 V HN 0.886 nan 8.190 nan 0.000 0.428 343 D N 4.726 125.063 120.400 -0.105 0.000 2.097 343 D HA -0.028 4.612 4.640 0.000 0.000 0.197 343 D C 0.353 176.700 176.300 0.077 0.000 0.984 343 D CA 1.538 55.402 54.000 -0.226 0.000 0.826 343 D CB 0.420 40.837 40.800 -0.637 0.000 0.973 343 D HN 0.619 nan 8.370 nan 0.000 0.460 344 W N -1.101 120.286 121.300 0.145 0.000 3.059 344 W HA 0.481 5.141 4.660 -0.000 0.000 0.329 344 W C -1.544 175.165 176.519 0.316 0.000 1.246 344 W CA -1.085 56.363 57.345 0.171 0.000 1.190 344 W CB 0.204 29.618 29.460 -0.077 0.000 1.423 344 W HN -0.216 nan 8.180 nan 0.000 0.571 345 I N 3.237 124.277 120.570 0.783 0.000 2.512 345 I HA 0.470 4.640 4.170 0.000 0.000 0.287 345 I C -0.649 175.868 176.117 0.666 0.000 1.069 345 I CA -0.912 60.802 61.300 0.689 0.000 1.056 345 I CB 1.412 39.724 38.000 0.521 0.000 1.229 345 I HN 0.556 nan 8.210 nan 0.000 0.429 346 R N 6.841 127.696 120.500 0.591 0.000 2.670 346 R HA 0.800 5.140 4.340 0.000 0.000 0.289 346 R C -1.879 174.468 176.300 0.078 0.000 0.965 346 R CA -0.841 55.411 56.100 0.253 0.000 0.899 346 R CB 2.089 32.490 30.300 0.169 0.000 1.173 346 R HN 0.496 nan 8.270 nan 0.000 0.456 347 I N 2.602 123.018 120.570 -0.258 0.000 2.466 347 I HA 0.375 4.545 4.170 0.000 0.000 0.289 347 I C -1.251 174.618 176.117 -0.413 0.000 1.026 347 I CA -0.694 60.492 61.300 -0.191 0.000 1.078 347 I CB 1.727 39.620 38.000 -0.178 0.000 1.249 347 I HN 0.566 nan 8.210 nan 0.000 0.429 348 Y N 4.701 124.990 120.300 -0.019 0.000 2.485 348 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 348 Y C -0.104 175.944 175.900 0.246 0.000 0.998 348 Y CA -0.906 57.244 58.100 0.083 0.000 1.059 348 Y CB 2.000 40.508 38.460 0.081 0.000 1.234 348 Y HN 0.265 nan 8.280 nan 0.000 0.461 349 K N 3.236 123.889 120.400 0.421 0.000 2.316 349 K HA 0.445 4.765 4.320 0.000 0.000 0.251 349 K C -3.016 173.725 176.600 0.236 0.000 0.934 349 K CA -2.060 54.418 56.287 0.319 0.000 0.802 349 K CB 2.254 34.813 32.500 0.099 0.000 1.171 349 K HN 0.281 nan 8.250 nan 0.000 0.426 350 P HA 0.129 nan 4.420 nan 0.000 0.287 350 P C -0.589 176.588 177.300 -0.205 0.000 1.281 350 P CA -0.435 62.417 63.100 -0.413 0.000 0.781 350 P CB 0.952 32.282 31.700 -0.616 0.000 0.903 351 V N 0.072 119.870 119.914 -0.194 0.000 3.102 351 V HA 0.538 4.658 4.120 0.000 0.000 0.312 351 V C -0.009 176.005 176.094 -0.133 0.000 1.135 351 V CA -1.326 60.901 62.300 -0.123 0.000 1.022 351 V CB 1.832 33.613 31.823 -0.070 0.000 1.056 351 V HN 0.365 nan 8.190 nan 0.000 0.436 352 E N 1.294 121.434 120.200 -0.099 0.000 2.398 352 E HA 0.450 4.800 4.350 0.000 0.000 0.263 352 E C -0.293 176.260 176.600 -0.079 0.000 1.046 352 E CA 0.379 56.725 56.400 -0.090 0.000 0.908 352 E CB 0.791 30.451 29.700 -0.068 0.000 0.963 352 E HN 0.763 nan 8.360 nan 0.000 0.431 353 K N 0.000 120.353 120.400 -0.078 0.000 2.780 353 K HA 0.000 4.320 4.320 0.000 0.000 0.191 353 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 353 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543