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 1sxg_1_B DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATMY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNMLGKQVDG IIFMSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE MALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STMVRPQLTS VVQPMYDIGA VAMRLLTKYM DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.705 174.700 0.008 0.000 1.109 60 T CA 0.000 62.122 62.100 0.036 0.000 1.349 60 T CB 0.000 68.895 68.868 0.045 0.000 0.612 61 T N 2.814 117.371 114.554 0.005 0.000 2.918 61 T HA 0.517 4.860 4.350 -0.011 0.000 0.302 61 T C 0.040 174.649 174.700 -0.151 0.000 1.045 61 T CA -0.278 61.738 62.100 -0.140 0.000 1.114 61 T CB 0.518 69.177 68.868 -0.349 0.000 0.965 61 T HN 0.620 nan 8.240 nan 0.000 0.540 62 T N 2.404 116.839 114.554 -0.198 0.000 2.965 62 T HA 0.483 4.826 4.350 -0.011 0.000 0.306 62 T C -0.299 174.300 174.700 -0.168 0.000 0.991 62 T CA -0.756 61.265 62.100 -0.131 0.000 1.001 62 T CB 0.997 69.825 68.868 -0.067 0.000 0.984 62 T HN 0.659 nan 8.240 nan 0.000 0.446 63 V N 1.511 121.333 119.914 -0.152 0.000 2.483 63 V HA 1.003 5.117 4.120 -0.011 0.000 0.295 63 V C 0.349 176.411 176.094 -0.055 0.000 1.035 63 V CA -0.524 61.702 62.300 -0.124 0.000 0.896 63 V CB 1.352 33.099 31.823 -0.126 0.000 0.986 63 V HN 0.869 nan 8.190 nan 0.000 0.447 64 G N 3.930 112.701 108.800 -0.048 0.000 2.338 64 G HA2 0.592 4.545 3.960 -0.011 0.000 0.298 64 G HA3 0.592 4.545 3.960 -0.011 0.000 0.298 64 G C -0.764 174.134 174.900 -0.004 0.000 1.140 64 G CA -0.525 44.560 45.100 -0.026 0.000 0.860 64 G HN 1.175 nan 8.290 nan 0.000 0.470 65 V N 3.245 123.162 119.914 0.006 0.000 2.604 65 V HA 0.615 4.729 4.120 -0.011 0.000 0.305 65 V C 0.102 176.213 176.094 0.029 0.000 1.043 65 V CA -0.796 61.517 62.300 0.022 0.000 0.888 65 V CB 1.520 33.347 31.823 0.007 0.000 0.995 65 V HN 0.823 nan 8.190 nan 0.000 0.429 66 I N 2.974 123.583 120.570 0.065 0.000 2.503 66 I HA 0.703 4.867 4.170 -0.011 0.000 0.282 66 I C -0.861 175.254 176.117 -0.005 0.000 1.059 66 I CA -0.590 60.747 61.300 0.061 0.000 1.081 66 I CB 1.440 39.517 38.000 0.129 0.000 1.210 66 I HN 0.540 nan 8.210 nan 0.000 0.450 67 I N 5.323 125.831 120.570 -0.103 0.000 2.793 67 I HA 0.676 4.839 4.170 -0.011 0.000 0.313 67 I C -1.842 174.069 176.117 -0.343 0.000 0.998 67 I CA -2.328 58.801 61.300 -0.284 0.000 1.140 67 I CB 0.185 38.025 38.000 -0.266 0.000 1.327 67 I HN 0.257 nan 8.210 nan 0.000 0.491 68 P HA -0.077 nan 4.420 nan 0.000 0.213 68 P C -0.172 176.954 177.300 -0.290 0.000 1.169 68 P CA 1.317 64.170 63.100 -0.412 0.000 0.885 68 P CB 0.304 31.706 31.700 -0.496 0.000 0.779 69 D N -0.591 119.596 120.400 -0.356 0.000 2.505 69 D HA 0.170 4.803 4.640 -0.011 0.000 0.250 69 D C 0.664 176.971 176.300 0.011 0.000 1.164 69 D CA -0.586 53.359 54.000 -0.092 0.000 0.870 69 D CB 1.402 42.211 40.800 0.014 0.000 1.160 69 D HN -0.099 nan 8.370 nan 0.000 0.549 70 I N 1.979 122.553 120.570 0.006 0.000 2.830 70 I HA -0.100 4.063 4.170 -0.011 0.000 0.263 70 I C 0.681 176.836 176.117 0.064 0.000 1.230 70 I CA 0.741 62.065 61.300 0.040 0.000 1.480 70 I CB 0.368 38.376 38.000 0.014 0.000 1.095 70 I HN 0.078 nan 8.210 nan 0.000 0.455 71 S N 1.941 117.679 115.700 0.062 0.000 2.699 71 S HA 0.151 4.614 4.470 -0.011 0.000 0.251 71 S C -0.176 174.476 174.600 0.087 0.000 1.179 71 S CA -0.211 58.026 58.200 0.062 0.000 1.200 71 S CB -0.809 62.417 63.200 0.045 0.000 0.848 71 S HN 0.448 nan 8.310 nan 0.000 0.472 72 N N 1.820 120.595 118.700 0.126 0.000 2.558 72 N HA 0.157 4.890 4.740 -0.011 0.000 0.285 72 N C 0.948 176.526 175.510 0.114 0.000 1.112 72 N CA -0.638 52.496 53.050 0.141 0.000 0.857 72 N CB 0.371 39.006 38.487 0.247 0.000 1.376 72 N HN 0.029 nan 8.380 nan 0.000 0.526 73 I N 1.300 121.913 120.570 0.072 0.000 2.229 73 I HA -0.258 3.906 4.170 -0.011 0.000 0.250 73 I C 1.848 177.978 176.117 0.021 0.000 1.096 73 I CA 1.360 62.687 61.300 0.045 0.000 1.358 73 I CB -1.511 36.513 38.000 0.040 0.000 1.047 73 I HN 0.429 nan 8.210 nan 0.000 0.422 74 F N 1.778 121.656 119.950 -0.120 0.000 2.095 74 F HA -0.274 4.246 4.527 -0.011 0.000 0.298 74 F C 2.523 178.185 175.800 -0.230 0.000 1.104 74 F CA 1.730 59.600 58.000 -0.217 0.000 1.232 74 F CB -0.467 38.304 39.000 -0.381 0.000 0.987 74 F HN -0.116 nan 8.300 nan 0.000 0.475 75 Y N 0.224 120.471 120.300 -0.087 0.000 2.314 75 Y HA 0.001 4.545 4.550 -0.009 0.000 0.293 75 Y C 2.523 178.322 175.900 -0.168 0.000 1.129 75 Y CA 0.804 58.801 58.100 -0.172 0.000 1.201 75 Y CB -1.344 37.093 38.460 -0.039 0.000 0.999 75 Y HN 0.171 nan 8.280 nan 0.000 0.541 76 A N 0.102 122.946 122.820 0.039 0.000 1.898 76 A HA -0.158 4.156 4.320 -0.011 0.000 0.216 76 A C 2.089 179.645 177.584 -0.046 0.000 1.181 76 A CA 1.672 53.713 52.037 0.007 0.000 0.620 76 A CB -0.466 18.547 19.000 0.022 0.000 0.819 76 A HN 0.473 nan 8.150 nan 0.000 0.442 77 E N -0.281 119.863 120.200 -0.094 0.000 2.107 77 E HA -0.067 4.277 4.350 -0.011 0.000 0.191 77 E C 1.995 178.508 176.600 -0.144 0.000 0.982 77 E CA 0.589 56.931 56.400 -0.096 0.000 0.809 77 E CB -0.234 29.415 29.700 -0.085 0.000 0.756 77 E HN 0.577 nan 8.360 nan 0.000 0.459 78 L N 0.832 121.888 121.223 -0.279 0.000 1.989 78 L HA -0.231 4.103 4.340 -0.011 0.000 0.211 78 L C 2.599 179.386 176.870 -0.139 0.000 1.071 78 L CA 1.338 56.010 54.840 -0.280 0.000 0.749 78 L CB -0.459 41.347 42.059 -0.422 0.000 0.890 78 L HN 0.145 nan 8.230 nan 0.000 0.431 79 A N -0.378 122.384 122.820 -0.096 0.000 1.978 79 A HA -0.283 4.031 4.320 -0.011 0.000 0.220 79 A C 2.242 179.803 177.584 -0.039 0.000 1.170 79 A CA 1.948 53.956 52.037 -0.048 0.000 0.636 79 A CB -0.503 18.485 19.000 -0.020 0.000 0.810 79 A HN 0.329 nan 8.150 nan 0.000 0.448 80 R N -0.094 120.383 120.500 -0.038 0.000 2.148 80 R HA 0.010 4.343 4.340 -0.011 0.000 0.223 80 R C 2.077 178.367 176.300 -0.017 0.000 1.088 80 R CA 1.500 57.591 56.100 -0.016 0.000 0.985 80 R CB -1.070 29.227 30.300 -0.005 0.000 0.880 80 R HN 0.405 nan 8.270 nan 0.000 0.451 81 G N 0.347 109.120 108.800 -0.045 0.000 2.404 81 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.214 81 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.214 81 G C 1.431 176.248 174.900 -0.138 0.000 1.189 81 G CA 0.788 45.837 45.100 -0.086 0.000 0.789 81 G HN 0.328 nan 8.290 nan 0.000 0.533 82 I N 0.770 121.272 120.570 -0.113 0.000 2.502 82 I HA -0.164 3.999 4.170 -0.011 0.000 0.258 82 I C 2.567 178.660 176.117 -0.041 0.000 1.172 82 I CA 1.194 62.442 61.300 -0.086 0.000 1.430 82 I CB -0.047 37.920 38.000 -0.054 0.000 1.086 82 I HN 0.180 nan 8.210 nan 0.000 0.440 83 E N 1.137 121.321 120.200 -0.026 0.000 2.033 83 E HA -0.171 4.173 4.350 -0.011 0.000 0.189 83 E C 1.740 178.348 176.600 0.013 0.000 0.979 83 E CA 1.357 57.759 56.400 0.003 0.000 0.802 83 E CB -0.061 29.642 29.700 0.006 0.000 0.763 83 E HN 0.338 nan 8.360 nan 0.000 0.449 84 D N 0.166 120.572 120.400 0.011 0.000 2.117 84 D HA -0.139 4.494 4.640 -0.011 0.000 0.197 84 D C 2.085 178.407 176.300 0.036 0.000 0.987 84 D CA 1.161 55.186 54.000 0.040 0.000 0.829 84 D CB -0.187 40.666 40.800 0.089 0.000 0.961 84 D HN 0.306 nan 8.370 nan 0.000 0.460 85 I N 1.274 121.833 120.570 -0.018 0.000 2.361 85 I HA -0.206 3.957 4.170 -0.011 0.000 0.251 85 I C 2.495 178.660 176.117 0.081 0.000 1.133 85 I CA 0.778 62.082 61.300 0.007 0.000 1.413 85 I CB -0.221 37.709 38.000 -0.118 0.000 1.073 85 I HN -0.094 nan 8.210 nan 0.000 0.424 86 A N 0.267 123.111 122.820 0.041 0.000 1.968 86 A HA -0.146 4.168 4.320 -0.011 0.000 0.217 86 A C 2.372 179.982 177.584 0.044 0.000 1.169 86 A CA 1.984 54.055 52.037 0.057 0.000 0.638 86 A CB -0.868 18.192 19.000 0.099 0.000 0.812 86 A HN 0.334 nan 8.150 nan 0.000 0.446 87 T N -0.309 114.268 114.554 0.039 0.000 2.788 87 T HA -0.116 4.228 4.350 -0.011 0.000 0.268 87 T C 1.927 176.627 174.700 -0.001 0.000 1.044 87 T CA 1.620 63.737 62.100 0.028 0.000 1.139 87 T CB -0.256 68.628 68.868 0.028 0.000 0.867 87 T HN 0.443 nan 8.240 nan 0.000 0.454 88 M N -0.378 119.217 119.600 -0.008 0.000 2.067 88 M HA -0.068 4.406 4.480 -0.011 0.000 0.260 88 M C 1.743 177.952 176.300 -0.151 0.000 1.069 88 M CA 1.749 57.008 55.300 -0.070 0.000 1.117 88 M CB -0.303 32.252 32.600 -0.075 0.000 1.334 88 M HN 0.249 nan 8.290 nan 0.000 0.407 89 Y N 0.707 120.819 120.300 -0.313 0.000 2.639 89 Y HA -0.099 4.444 4.550 -0.012 0.000 0.297 89 Y C 0.324 175.906 175.900 -0.529 0.000 1.151 89 Y CA 0.797 58.545 58.100 -0.587 0.000 1.335 89 Y CB -0.271 37.483 38.460 -1.176 0.000 0.994 89 Y HN 0.184 nan 8.280 nan 0.000 0.548 90 K N -0.161 120.177 120.400 -0.104 0.000 3.393 90 K HA -0.244 4.070 4.320 -0.011 0.000 0.272 90 K C -1.254 175.481 176.600 0.225 0.000 1.004 90 K CA 0.384 56.693 56.287 0.036 0.000 0.764 90 K CB -1.914 30.610 32.500 0.041 0.000 1.373 90 K HN 0.449 nan 8.250 nan 0.000 0.458 91 Y N -0.391 119.953 120.300 0.075 0.000 2.524 91 Y HA 0.351 4.894 4.550 -0.011 0.000 0.344 91 Y C 0.985 176.898 175.900 0.022 0.000 1.012 91 Y CA -1.697 56.428 58.100 0.041 0.000 1.068 91 Y CB 1.648 40.120 38.460 0.019 0.000 1.249 91 Y HN 0.068 nan 8.280 nan 0.000 0.468 92 N N 1.490 120.284 118.700 0.158 0.000 2.508 92 N HA 0.399 5.132 4.740 -0.011 0.000 0.285 92 N C -1.402 174.142 175.510 0.058 0.000 1.144 92 N CA -0.289 52.809 53.050 0.080 0.000 0.978 92 N CB 1.955 40.464 38.487 0.038 0.000 1.180 92 N HN 0.380 nan 8.380 nan 0.000 0.484 93 I N 1.956 122.551 120.570 0.042 0.000 2.498 93 I HA 0.357 4.521 4.170 -0.011 0.000 0.290 93 I C -0.740 175.382 176.117 0.009 0.000 1.032 93 I CA -0.504 60.811 61.300 0.025 0.000 1.073 93 I CB 1.627 39.646 38.000 0.032 0.000 1.251 93 I HN 0.299 nan 8.210 nan 0.000 0.426 94 I N 7.101 127.670 120.570 -0.002 0.000 2.382 94 I HA 0.370 4.533 4.170 -0.011 0.000 0.285 94 I C -0.819 175.294 176.117 -0.006 0.000 1.007 94 I CA -0.666 60.630 61.300 -0.007 0.000 1.142 94 I CB 1.361 39.351 38.000 -0.017 0.000 1.289 94 I HN 0.242 nan 8.210 nan 0.000 0.453 95 L N 6.627 127.848 121.223 -0.003 0.000 2.334 95 L HA 0.737 5.070 4.340 -0.011 0.000 0.273 95 L C -0.148 176.719 176.870 -0.005 0.000 1.013 95 L CA -0.072 54.766 54.840 -0.003 0.000 0.816 95 L CB 1.806 43.864 42.059 -0.002 0.000 1.278 95 L HN 0.805 nan 8.230 nan 0.000 0.431 96 S N 2.310 118.007 115.700 -0.006 0.000 2.537 96 S HA 0.586 5.049 4.470 -0.011 0.000 0.271 96 S C -1.241 173.352 174.600 -0.011 0.000 1.148 96 S CA -1.035 57.161 58.200 -0.006 0.000 0.868 96 S CB 1.491 64.688 63.200 -0.006 0.000 1.115 96 S HN 0.590 nan 8.310 nan 0.000 0.461 97 N N 0.902 119.595 118.700 -0.012 0.000 2.443 97 N HA 0.552 5.285 4.740 -0.011 0.000 0.295 97 N C 0.705 176.211 175.510 -0.006 0.000 1.076 97 N CA -0.432 52.601 53.050 -0.029 0.000 0.919 97 N CB 1.675 40.144 38.487 -0.031 0.000 1.176 97 N HN 0.765 nan 8.380 nan 0.000 0.487 98 S N -0.160 115.530 115.700 -0.016 0.000 2.523 98 S HA 0.066 4.529 4.470 -0.011 0.000 0.217 98 S C 0.412 175.016 174.600 0.007 0.000 0.996 98 S CA -0.128 58.087 58.200 0.024 0.000 0.921 98 S CB -0.021 63.216 63.200 0.061 0.000 0.829 98 S HN 0.582 nan 8.310 nan 0.000 0.495 99 D N 1.834 122.217 120.400 -0.028 0.000 2.911 99 D HA -0.245 4.388 4.640 -0.011 0.000 0.227 99 D C 0.429 176.719 176.300 -0.015 0.000 1.164 99 D CA 1.394 55.382 54.000 -0.020 0.000 0.782 99 D CB -1.808 38.995 40.800 0.005 0.000 1.094 99 D HN 0.736 nan 8.370 nan 0.000 0.425 100 Q N -3.371 116.403 119.800 -0.043 0.000 2.282 100 Q HA -0.316 4.017 4.340 -0.011 0.000 0.182 100 Q C -0.027 175.990 176.000 0.028 0.000 0.609 100 Q CA 1.431 57.218 55.803 -0.026 0.000 1.397 100 Q CB -1.584 27.152 28.738 -0.004 0.000 1.458 100 Q HN 0.616 nan 8.270 nan 0.000 0.852 101 N N 1.088 119.813 118.700 0.042 0.000 2.458 101 N HA 0.086 4.819 4.740 -0.011 0.000 0.270 101 N C 0.705 176.279 175.510 0.106 0.000 1.102 101 N CA 0.372 53.460 53.050 0.064 0.000 0.967 101 N CB 0.995 39.511 38.487 0.047 0.000 1.078 101 N HN 0.245 nan 8.380 nan 0.000 0.471 102 Q N 2.380 122.260 119.800 0.134 0.000 2.096 102 Q HA -0.208 4.125 4.340 -0.011 0.000 0.204 102 Q C 0.241 176.327 176.000 0.143 0.000 0.982 102 Q CA 1.750 57.680 55.803 0.212 0.000 0.850 102 Q CB 0.079 28.921 28.738 0.173 0.000 0.901 102 Q HN 0.697 nan 8.270 nan 0.000 0.422 103 D N 0.160 120.606 120.400 0.076 0.000 2.149 103 D HA -0.161 4.473 4.640 -0.011 0.000 0.198 103 D C 1.562 177.912 176.300 0.084 0.000 0.990 103 D CA 1.193 55.221 54.000 0.047 0.000 0.839 103 D CB -0.049 40.758 40.800 0.013 0.000 0.948 103 D HN 0.242 nan 8.370 nan 0.000 0.460 104 K N 0.423 120.882 120.400 0.100 0.000 2.186 104 K HA -0.034 4.279 4.320 -0.011 0.000 0.202 104 K C 1.775 178.464 176.600 0.149 0.000 1.052 104 K CA 0.480 56.848 56.287 0.136 0.000 0.965 104 K CB 0.317 32.875 32.500 0.097 0.000 0.746 104 K HN 0.078 nan 8.250 nan 0.000 0.457 105 E N 0.752 121.048 120.200 0.159 0.000 2.031 105 E HA -0.205 4.138 4.350 -0.011 0.000 0.193 105 E C 1.994 178.653 176.600 0.099 0.000 0.994 105 E CA 1.284 57.795 56.400 0.184 0.000 0.800 105 E CB -0.101 29.783 29.700 0.308 0.000 0.752 105 E HN 0.276 nan 8.360 nan 0.000 0.447 106 L N 0.306 121.600 121.223 0.119 0.000 2.141 106 L HA -0.174 4.159 4.340 -0.011 0.000 0.209 106 L C 2.607 179.501 176.870 0.040 0.000 1.094 106 L CA 0.974 55.837 54.840 0.040 0.000 0.763 106 L CB -0.450 41.616 42.059 0.012 0.000 0.908 106 L HN 0.205 nan 8.230 nan 0.000 0.437 107 H N 0.555 119.619 119.070 -0.010 0.000 2.326 107 H HA -0.126 4.423 4.556 -0.011 0.000 0.301 107 H C 2.148 177.464 175.328 -0.021 0.000 1.081 107 H CA 1.646 57.684 56.048 -0.016 0.000 1.334 107 H CB -0.128 29.631 29.762 -0.006 0.000 1.385 107 H HN 0.126 nan 8.280 nan 0.000 0.504 108 L N -0.052 121.088 121.223 -0.139 0.000 2.079 108 L HA -0.174 4.160 4.340 -0.011 0.000 0.210 108 L C 2.707 179.477 176.870 -0.166 0.000 1.081 108 L CA 1.283 56.016 54.840 -0.178 0.000 0.752 108 L CB -0.534 41.500 42.059 -0.042 0.000 0.896 108 L HN 0.347 nan 8.230 nan 0.000 0.433 109 L N 0.118 121.254 121.223 -0.144 0.000 2.013 109 L HA -0.301 4.033 4.340 -0.011 0.000 0.212 109 L C 2.114 178.898 176.870 -0.143 0.000 1.073 109 L CA 2.035 56.778 54.840 -0.161 0.000 0.753 109 L CB -0.320 41.622 42.059 -0.194 0.000 0.890 109 L HN 0.357 nan 8.230 nan 0.000 0.432 110 N N -0.346 118.266 118.700 -0.146 0.000 2.166 110 N HA -0.190 4.544 4.740 -0.011 0.000 0.186 110 N C 1.477 176.897 175.510 -0.149 0.000 1.019 110 N CA 1.548 54.522 53.050 -0.127 0.000 0.856 110 N CB -0.179 38.249 38.487 -0.097 0.000 0.993 110 N HN 0.426 nan 8.380 nan 0.000 0.426 111 N N 0.194 118.759 118.700 -0.225 0.000 2.142 111 N HA -0.069 4.665 4.740 -0.011 0.000 0.186 111 N C 1.590 177.027 175.510 -0.121 0.000 1.023 111 N CA 0.849 53.784 53.050 -0.192 0.000 0.852 111 N CB 0.012 38.350 38.487 -0.249 0.000 0.998 111 N HN 0.122 nan 8.380 nan 0.000 0.424 112 M N 0.471 120.002 119.600 -0.116 0.000 2.084 112 M HA -0.075 4.398 4.480 -0.011 0.000 0.259 112 M C 1.548 177.802 176.300 -0.076 0.000 1.072 112 M CA 1.512 56.761 55.300 -0.085 0.000 1.107 112 M CB -0.397 32.154 32.600 -0.082 0.000 1.299 112 M HN 0.116 nan 8.290 nan 0.000 0.413 113 L N -1.497 119.677 121.223 -0.081 0.000 2.079 113 L HA -0.134 4.200 4.340 -0.011 0.000 0.210 113 L C 2.423 179.258 176.870 -0.060 0.000 1.081 113 L CA 1.261 56.060 54.840 -0.069 0.000 0.752 113 L CB -1.857 40.160 42.059 -0.069 0.000 0.896 113 L HN 0.530 nan 8.230 nan 0.000 0.433 114 G N 0.070 108.831 108.800 -0.066 0.000 2.479 114 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.220 114 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.220 114 G C 1.561 176.434 174.900 -0.046 0.000 1.115 114 G CA 0.458 45.526 45.100 -0.054 0.000 0.757 114 G HN 0.190 nan 8.290 nan 0.000 0.560 115 K N 0.057 120.427 120.400 -0.050 0.000 2.410 115 K HA 0.135 4.448 4.320 -0.011 0.000 0.200 115 K C 0.512 177.088 176.600 -0.040 0.000 1.023 115 K CA -0.115 56.148 56.287 -0.041 0.000 1.149 115 K CB 0.575 33.049 32.500 -0.042 0.000 0.859 115 K HN 0.287 nan 8.250 nan 0.000 0.514 116 Q N -0.341 119.433 119.800 -0.043 0.000 2.463 116 Q HA -0.135 4.199 4.340 -0.011 0.000 0.299 116 Q C -0.246 175.723 176.000 -0.052 0.000 1.353 116 Q CA 0.455 56.231 55.803 -0.043 0.000 0.828 116 Q CB -2.362 26.355 28.738 -0.035 0.000 1.157 116 Q HN 0.249 nan 8.270 nan 0.000 0.436 117 V N -2.788 117.090 119.914 -0.059 0.000 2.555 117 V HA 0.151 4.265 4.120 -0.011 0.000 0.286 117 V C 1.085 177.131 176.094 -0.080 0.000 1.044 117 V CA 0.180 62.438 62.300 -0.070 0.000 1.026 117 V CB 1.435 33.217 31.823 -0.067 0.000 0.981 117 V HN 0.257 nan 8.190 nan 0.000 0.480 118 D N 3.193 123.531 120.400 -0.104 0.000 2.178 118 D HA 0.255 4.889 4.640 -0.011 0.000 0.202 118 D C 0.975 177.215 176.300 -0.100 0.000 0.974 118 D CA 1.789 55.725 54.000 -0.107 0.000 0.841 118 D CB 0.109 40.821 40.800 -0.148 0.000 0.953 118 D HN 0.937 nan 8.370 nan 0.000 0.478 119 G N -0.779 107.953 108.800 -0.114 0.000 2.708 119 G HA2 0.673 4.627 3.960 -0.011 0.000 0.289 119 G HA3 0.673 4.627 3.960 -0.011 0.000 0.289 119 G C -1.585 173.276 174.900 -0.066 0.000 1.416 119 G CA -0.646 44.405 45.100 -0.083 0.000 0.829 119 G HN -0.013 nan 8.290 nan 0.000 0.480 120 I N 0.330 120.879 120.570 -0.036 0.000 2.571 120 I HA 0.317 4.481 4.170 -0.011 0.000 0.289 120 I C -1.260 174.877 176.117 0.033 0.000 1.115 120 I CA -0.526 60.768 61.300 -0.011 0.000 1.045 120 I CB 2.222 40.209 38.000 -0.023 0.000 1.238 120 I HN 0.198 nan 8.210 nan 0.000 0.424 121 I N 6.228 126.828 120.570 0.049 0.000 2.359 121 I HA 0.372 4.535 4.170 -0.011 0.000 0.294 121 I C -0.618 175.589 176.117 0.149 0.000 0.987 121 I CA -0.180 61.165 61.300 0.075 0.000 1.225 121 I CB 1.230 39.251 38.000 0.035 0.000 1.366 121 I HN 0.328 nan 8.210 nan 0.000 0.466 122 F N 7.283 127.220 119.950 -0.021 0.000 2.547 122 F HA 0.738 5.259 4.527 -0.010 0.000 0.316 122 F C -1.161 174.626 175.800 -0.022 0.000 1.121 122 F CA -0.744 57.234 58.000 -0.035 0.000 0.911 122 F CB 1.304 40.276 39.000 -0.046 0.000 1.179 122 F HN 0.261 nan 8.300 nan 0.000 0.443 123 M N 5.670 124.878 119.600 -0.654 0.000 2.321 123 M HA 0.452 4.926 4.480 -0.011 0.000 0.315 123 M C -0.928 174.819 176.300 -0.922 0.000 1.052 123 M CA -0.669 54.281 55.300 -0.582 0.000 0.936 123 M CB 2.143 34.632 32.600 -0.185 0.000 1.639 123 M HN 0.567 nan 8.290 nan 0.000 0.433 124 S N 0.887 116.143 115.700 -0.740 0.000 2.533 124 S HA 0.576 5.040 4.470 -0.011 0.000 0.271 124 S C 0.684 175.118 174.600 -0.278 0.000 1.143 124 S CA -0.274 57.582 58.200 -0.573 0.000 0.891 124 S CB 1.622 64.404 63.200 -0.698 0.000 1.105 124 S HN 0.913 nan 8.310 nan 0.000 0.468 125 G N 2.337 111.024 108.800 -0.189 0.000 2.471 125 G HA2 0.053 4.006 3.960 -0.011 0.000 0.219 125 G HA3 0.053 4.006 3.960 -0.011 0.000 0.219 125 G C 0.378 175.236 174.900 -0.070 0.000 1.125 125 G CA 0.222 45.258 45.100 -0.107 0.000 0.775 125 G HN 0.756 nan 8.290 nan 0.000 0.548 126 N N -0.525 118.133 118.700 -0.069 0.000 2.629 126 N HA 0.239 4.973 4.740 -0.011 0.000 0.277 126 N C -1.329 174.169 175.510 -0.020 0.000 1.188 126 N CA -0.541 52.504 53.050 -0.008 0.000 0.835 126 N CB 1.744 40.267 38.487 0.061 0.000 1.420 126 N HN -0.166 nan 8.380 nan 0.000 0.542 127 V N 3.021 122.932 119.914 -0.004 0.000 2.222 127 V HA 0.133 4.246 4.120 -0.011 0.000 0.253 127 V C 1.101 177.310 176.094 0.191 0.000 1.210 127 V CA -0.416 61.904 62.300 0.033 0.000 1.079 127 V CB -0.472 31.399 31.823 0.080 0.000 1.265 127 V HN 0.667 nan 8.190 nan 0.000 0.494 128 T N -0.300 114.472 114.554 0.364 0.000 2.748 128 T HA 0.109 4.453 4.350 -0.011 0.000 0.304 128 T C 1.163 175.989 174.700 0.209 0.000 1.041 128 T CA -0.128 62.130 62.100 0.263 0.000 1.033 128 T CB 1.106 70.106 68.868 0.219 0.000 0.995 128 T HN 0.471 nan 8.240 nan 0.000 0.536 129 E N 0.213 120.483 120.200 0.116 0.000 2.147 129 E HA -0.235 4.108 4.350 -0.011 0.000 0.199 129 E C 2.009 178.639 176.600 0.049 0.000 1.005 129 E CA 2.027 58.471 56.400 0.073 0.000 0.810 129 E CB -0.279 29.450 29.700 0.048 0.000 0.736 129 E HN 0.889 nan 8.360 nan 0.000 0.460 130 E N -1.397 118.809 120.200 0.011 0.000 2.047 130 E HA -0.228 4.115 4.350 -0.011 0.000 0.191 130 E C 1.816 178.360 176.600 -0.093 0.000 0.987 130 E CA 1.328 57.681 56.400 -0.077 0.000 0.799 130 E CB -0.114 29.485 29.700 -0.168 0.000 0.752 130 E HN 0.520 nan 8.360 nan 0.000 0.449 131 H N -0.412 118.666 119.070 0.013 0.000 2.326 131 H HA -0.100 4.449 4.556 -0.011 0.000 0.301 131 H C 2.212 177.527 175.328 -0.022 0.000 1.081 131 H CA 1.585 57.625 56.048 -0.014 0.000 1.334 131 H CB -0.219 29.557 29.762 0.024 0.000 1.385 131 H HN 0.009 nan 8.280 nan 0.000 0.504 132 V N 1.892 121.898 119.914 0.154 0.000 2.231 132 V HA -0.343 3.771 4.120 -0.011 0.000 0.248 132 V C 2.277 178.391 176.094 0.033 0.000 1.054 132 V CA 2.408 64.757 62.300 0.081 0.000 1.015 132 V CB -0.749 31.121 31.823 0.079 0.000 0.638 132 V HN 0.659 nan 8.190 nan 0.000 0.444 133 E N 0.475 120.688 120.200 0.021 0.000 2.118 133 E HA -0.329 4.015 4.350 -0.011 0.000 0.195 133 E C 2.047 178.638 176.600 -0.015 0.000 0.992 133 E CA 1.756 58.156 56.400 -0.000 0.000 0.804 133 E CB -0.331 29.365 29.700 -0.006 0.000 0.741 133 E HN 0.648 nan 8.360 nan 0.000 0.458 134 E N 1.864 122.052 120.200 -0.021 0.000 2.015 134 E HA -0.137 4.207 4.350 -0.011 0.000 0.191 134 E C 2.293 178.865 176.600 -0.047 0.000 0.991 134 E CA 1.411 57.788 56.400 -0.038 0.000 0.802 134 E CB -0.266 29.403 29.700 -0.053 0.000 0.759 134 E HN 0.471 nan 8.360 nan 0.000 0.447 135 L N -1.118 120.075 121.223 -0.051 0.000 2.610 135 L HA 0.180 4.513 4.340 -0.011 0.000 0.232 135 L C 1.797 178.629 176.870 -0.063 0.000 1.149 135 L CA 0.850 55.641 54.840 -0.082 0.000 0.872 135 L CB -0.161 41.823 42.059 -0.125 0.000 0.992 135 L HN -0.013 nan 8.230 nan 0.000 0.447 136 K N 2.430 122.805 120.400 -0.042 0.000 2.148 136 K HA -0.112 4.202 4.320 -0.011 0.000 0.204 136 K C 1.679 178.253 176.600 -0.043 0.000 1.050 136 K CA 1.544 57.808 56.287 -0.038 0.000 0.942 136 K CB 0.007 32.494 32.500 -0.021 0.000 0.724 136 K HN 0.633 nan 8.250 nan 0.000 0.446 137 K N -0.284 120.091 120.400 -0.042 0.000 2.577 137 K HA 0.152 4.465 4.320 -0.011 0.000 0.210 137 K C -0.281 176.290 176.600 -0.047 0.000 1.048 137 K CA -0.135 56.128 56.287 -0.039 0.000 1.188 137 K CB 0.649 33.130 32.500 -0.032 0.000 0.910 137 K HN -0.122 nan 8.250 nan 0.000 0.483 138 S N 2.247 117.911 115.700 -0.059 0.000 2.465 138 S HA 0.162 4.625 4.470 -0.011 0.000 0.280 138 S C -1.631 172.934 174.600 -0.057 0.000 1.232 138 S CA -1.285 56.875 58.200 -0.067 0.000 1.066 138 S CB 0.772 63.921 63.200 -0.084 0.000 0.929 138 S HN 0.170 nan 8.310 nan 0.000 0.494 139 P HA 0.003 nan 4.420 nan 0.000 0.234 139 P C -0.306 176.969 177.300 -0.041 0.000 1.162 139 P CA 0.589 63.664 63.100 -0.041 0.000 0.759 139 P CB -0.067 31.610 31.700 -0.038 0.000 0.813 140 V N -7.281 112.602 119.914 -0.051 0.000 3.147 140 V HA 0.647 4.760 4.120 -0.011 0.000 0.306 140 V C -3.127 172.931 176.094 -0.060 0.000 1.209 140 V CA -3.252 59.019 62.300 -0.049 0.000 1.023 140 V CB 1.723 33.514 31.823 -0.053 0.000 1.059 140 V HN -0.376 nan 8.190 nan 0.000 0.435 141 P HA 0.421 nan 4.420 nan 0.000 0.269 141 P C -0.953 176.309 177.300 -0.063 0.000 1.215 141 P CA 0.028 63.087 63.100 -0.069 0.000 0.780 141 P CB 1.008 32.709 31.700 0.002 0.000 0.898 142 V N 3.650 123.515 119.914 -0.081 0.000 2.752 142 V HA 0.519 4.632 4.120 -0.011 0.000 0.302 142 V C -1.433 174.652 176.094 -0.016 0.000 1.133 142 V CA -0.766 61.512 62.300 -0.036 0.000 0.919 142 V CB 2.114 33.900 31.823 -0.062 0.000 1.026 142 V HN 0.361 nan 8.190 nan 0.000 0.429 143 V N 7.543 127.486 119.914 0.049 0.000 2.735 143 V HA 0.671 4.784 4.120 -0.011 0.000 0.310 143 V C -0.481 175.683 176.094 0.116 0.000 1.061 143 V CA -0.601 61.744 62.300 0.075 0.000 0.913 143 V CB 2.020 33.908 31.823 0.109 0.000 1.005 143 V HN 0.925 nan 8.190 nan 0.000 0.428 144 L N 5.244 126.538 121.223 0.118 0.000 2.439 144 L HA 0.805 5.139 4.340 -0.011 0.000 0.261 144 L C 0.316 177.233 176.870 0.078 0.000 1.153 144 L CA -0.020 54.882 54.840 0.105 0.000 0.808 144 L CB 1.366 43.484 42.059 0.098 0.000 1.126 144 L HN 0.858 nan 8.230 nan 0.000 0.460 145 A N 1.674 124.524 122.820 0.050 0.000 2.408 145 A HA 0.641 4.954 4.320 -0.011 0.000 0.295 145 A C 0.330 177.990 177.584 0.127 0.000 1.040 145 A CA 0.009 52.094 52.037 0.079 0.000 0.707 145 A CB 1.489 20.520 19.000 0.051 0.000 1.235 145 A HN 1.197 nan 8.150 nan 0.000 0.418 146 A N 1.224 124.168 122.820 0.205 0.000 2.765 146 A HA -0.077 4.237 4.320 -0.011 0.000 0.286 146 A C 0.632 178.374 177.584 0.264 0.000 1.457 146 A CA 1.710 53.952 52.037 0.342 0.000 0.899 146 A CB -2.246 17.028 19.000 0.457 0.000 0.983 146 A HN 1.693 nan 8.150 nan 0.000 0.584 147 S N -1.453 114.350 115.700 0.171 0.000 2.599 147 S HA 0.823 5.286 4.470 -0.011 0.000 0.294 147 S C -0.247 174.422 174.600 0.116 0.000 1.094 147 S CA -0.143 58.093 58.200 0.060 0.000 0.931 147 S CB 1.571 64.725 63.200 -0.077 0.000 1.093 147 S HN 1.218 nan 8.310 nan 0.000 0.488 148 I N -0.457 120.155 120.570 0.070 0.000 2.910 148 I HA 0.788 4.951 4.170 -0.011 0.000 0.310 148 I C -0.228 175.929 176.117 0.067 0.000 1.043 148 I CA -0.686 60.676 61.300 0.104 0.000 1.053 148 I CB 1.034 39.108 38.000 0.123 0.000 1.242 148 I HN 0.570 nan 8.210 nan 0.000 0.452 149 E N 1.873 122.122 120.200 0.082 0.000 2.850 149 E HA 0.183 4.526 4.350 -0.011 0.000 0.368 149 E C -0.169 176.479 176.600 0.080 0.000 1.116 149 E CA 0.023 56.472 56.400 0.082 0.000 0.787 149 E CB 0.989 30.743 29.700 0.090 0.000 1.561 149 E HN 0.752 nan 8.360 nan 0.000 0.381 150 S N 0.144 115.891 115.700 0.079 0.000 2.455 150 S HA -0.224 4.239 4.470 -0.011 0.000 0.252 150 S C 1.529 176.170 174.600 0.069 0.000 1.075 150 S CA 2.313 60.559 58.200 0.076 0.000 1.038 150 S CB -0.063 63.184 63.200 0.080 0.000 0.835 150 S HN 0.501 nan 8.310 nan 0.000 0.482 151 T N 0.850 115.444 114.554 0.066 0.000 3.035 151 T HA 0.024 4.368 4.350 -0.011 0.000 0.268 151 T C 0.613 175.345 174.700 0.053 0.000 1.109 151 T CA 0.624 62.758 62.100 0.057 0.000 1.119 151 T CB -0.400 68.501 68.868 0.054 0.000 0.900 151 T HN 0.476 nan 8.240 nan 0.000 0.503 152 N N 0.942 119.677 118.700 0.058 0.000 2.735 152 N HA -0.177 4.557 4.740 -0.011 0.000 0.248 152 N C 0.765 176.303 175.510 0.047 0.000 1.083 152 N CA 0.605 53.688 53.050 0.056 0.000 0.703 152 N CB -1.000 37.519 38.487 0.053 0.000 1.005 152 N HN 0.597 nan 8.380 nan 0.000 0.550 153 Q N -0.321 119.505 119.800 0.043 0.000 2.080 153 Q HA 0.224 4.558 4.340 -0.011 0.000 0.195 153 Q C 0.721 176.730 176.000 0.016 0.000 0.989 153 Q CA -0.061 55.759 55.803 0.028 0.000 0.838 153 Q CB 0.240 28.993 28.738 0.025 0.000 0.915 153 Q HN 0.497 nan 8.270 nan 0.000 0.482 154 I N 3.001 123.580 120.570 0.016 0.000 2.826 154 I HA -0.026 4.137 4.170 -0.011 0.000 0.295 154 I C -2.354 173.770 176.117 0.012 0.000 1.213 154 I CA -1.736 59.562 61.300 -0.003 0.000 1.436 154 I CB 0.473 38.489 38.000 0.027 0.000 1.348 154 I HN 0.023 nan 8.210 nan 0.000 0.570 155 P HA 0.138 nan 4.420 nan 0.000 0.266 155 P C -1.513 175.834 177.300 0.077 0.000 1.195 155 P CA -0.031 63.093 63.100 0.039 0.000 0.768 155 P CB 0.525 32.230 31.700 0.009 0.000 0.838 156 S N 1.316 117.075 115.700 0.098 0.000 2.535 156 S HA 0.513 4.976 4.470 -0.011 0.000 0.272 156 S C -1.231 173.426 174.600 0.096 0.000 1.149 156 S CA -0.837 57.422 58.200 0.098 0.000 0.888 156 S CB 1.380 64.638 63.200 0.096 0.000 1.110 156 S HN 0.325 nan 8.310 nan 0.000 0.463 157 V N 3.366 123.337 119.914 0.096 0.000 2.376 157 V HA 0.867 4.980 4.120 -0.011 0.000 0.287 157 V C -0.112 176.039 176.094 0.096 0.000 1.015 157 V CA 0.805 63.155 62.300 0.085 0.000 0.834 157 V CB 0.710 32.580 31.823 0.077 0.000 1.001 157 V HN 1.483 nan 8.190 nan 0.000 0.428 158 T N 5.054 119.650 114.554 0.070 0.000 2.573 158 T HA 0.687 5.031 4.350 -0.011 0.000 0.259 158 T C -0.396 174.268 174.700 -0.059 0.000 0.886 158 T CA -0.472 61.657 62.100 0.049 0.000 1.110 158 T CB 1.573 70.465 68.868 0.041 0.000 1.421 158 T HN 1.052 nan 8.240 nan 0.000 0.523 159 I N -0.252 120.140 120.570 -0.298 0.000 3.095 159 I HA 0.522 4.685 4.170 -0.011 0.000 0.310 159 I C -1.783 174.029 176.117 -0.509 0.000 1.196 159 I CA -0.694 60.456 61.300 -0.250 0.000 0.985 159 I CB 2.399 40.334 38.000 -0.108 0.000 1.250 159 I HN 0.852 nan 8.210 nan 0.000 0.446 160 D N 3.491 123.781 120.400 -0.183 0.000 2.416 160 D HA 0.185 4.819 4.640 -0.011 0.000 0.240 160 D C 0.511 176.716 176.300 -0.158 0.000 1.250 160 D CA 0.237 54.147 54.000 -0.151 0.000 0.967 160 D CB 0.017 40.849 40.800 0.053 0.000 1.059 160 D HN 0.390 nan 8.370 nan 0.000 0.512 161 Y N 1.766 122.132 120.300 0.110 0.000 2.207 161 Y HA -0.228 4.315 4.550 -0.012 0.000 0.287 161 Y C 2.294 178.271 175.900 0.128 0.000 1.156 161 Y CA 1.017 59.206 58.100 0.148 0.000 1.182 161 Y CB -0.161 38.347 38.460 0.079 0.000 0.979 161 Y HN 0.451 nan 8.280 nan 0.000 0.521 162 E N 0.443 120.777 120.200 0.224 0.000 2.051 162 E HA -0.226 4.117 4.350 -0.011 0.000 0.192 162 E C 1.950 178.671 176.600 0.202 0.000 0.991 162 E CA 1.658 58.173 56.400 0.193 0.000 0.799 162 E CB -0.373 29.427 29.700 0.166 0.000 0.748 162 E HN 0.266 nan 8.360 nan 0.000 0.449 163 Q N -0.316 119.574 119.800 0.151 0.000 2.230 163 Q HA 0.080 4.414 4.340 -0.011 0.000 0.202 163 Q C 2.109 178.150 176.000 0.068 0.000 0.963 163 Q CA 1.273 57.174 55.803 0.163 0.000 0.866 163 Q CB -0.169 28.660 28.738 0.151 0.000 0.931 163 Q HN 0.468 nan 8.270 nan 0.000 0.452 164 A N 0.767 123.472 122.820 -0.192 0.000 1.898 164 A HA -0.071 4.242 4.320 -0.011 0.000 0.216 164 A C 2.266 179.850 177.584 -0.000 0.000 1.181 164 A CA 1.745 53.539 52.037 -0.406 0.000 0.620 164 A CB -0.536 18.249 19.000 -0.357 0.000 0.819 164 A HN 0.350 nan 8.150 nan 0.000 0.442 165 A N -1.355 121.571 122.820 0.177 0.000 1.930 165 A HA 0.055 4.369 4.320 -0.011 0.000 0.217 165 A C 1.974 179.448 177.584 -0.184 0.000 1.175 165 A CA 1.424 53.473 52.037 0.021 0.000 0.627 165 A CB -0.657 18.439 19.000 0.159 0.000 0.815 165 A HN 0.529 nan 8.150 nan 0.000 0.443 166 F N 1.710 121.592 119.950 -0.114 0.000 2.010 166 F HA -0.224 4.289 4.527 -0.024 0.000 0.296 166 F C 1.984 177.707 175.800 -0.127 0.000 1.146 166 F CA 2.341 60.280 58.000 -0.100 0.000 1.181 166 F CB -0.409 38.573 39.000 -0.031 0.000 0.965 166 F HN 0.297 nan 8.300 nan 0.000 0.480 167 D N 0.432 121.016 120.400 0.308 0.000 2.149 167 D HA -0.203 4.430 4.640 -0.011 0.000 0.198 167 D C 2.302 178.608 176.300 0.010 0.000 0.990 167 D CA 1.417 55.529 54.000 0.188 0.000 0.839 167 D CB -0.827 40.084 40.800 0.184 0.000 0.948 167 D HN 0.398 nan 8.370 nan 0.000 0.460 168 A N 1.103 123.829 122.820 -0.158 0.000 1.851 168 A HA -0.169 4.144 4.320 -0.011 0.000 0.216 168 A C 2.642 180.034 177.584 -0.319 0.000 1.195 168 A CA 1.774 53.626 52.037 -0.308 0.000 0.622 168 A CB -0.955 17.672 19.000 -0.621 0.000 0.831 168 A HN 0.143 nan 8.150 nan 0.000 0.444 169 V N -0.003 119.639 119.914 -0.453 0.000 2.252 169 V HA -0.348 3.766 4.120 -0.011 0.000 0.249 169 V C 2.752 178.762 176.094 -0.140 0.000 1.056 169 V CA 2.525 64.657 62.300 -0.279 0.000 1.022 169 V CB -1.047 30.605 31.823 -0.284 0.000 0.641 169 V HN 0.728 nan 8.190 nan 0.000 0.445 170 Q N 0.585 120.322 119.800 -0.104 0.000 2.173 170 Q HA -0.247 4.086 4.340 -0.011 0.000 0.208 170 Q C 2.370 178.390 176.000 0.033 0.000 0.989 170 Q CA 2.269 58.072 55.803 -0.000 0.000 0.872 170 Q CB -0.671 28.148 28.738 0.135 0.000 0.909 170 Q HN 0.662 nan 8.270 nan 0.000 0.420 171 S N -1.135 114.587 115.700 0.037 0.000 2.383 171 S HA -0.137 4.326 4.470 -0.011 0.000 0.229 171 S C 1.713 176.341 174.600 0.047 0.000 1.030 171 S CA 1.361 59.620 58.200 0.099 0.000 1.002 171 S CB -0.219 63.054 63.200 0.121 0.000 0.829 171 S HN 0.511 nan 8.310 nan 0.000 0.467 172 L N 0.943 122.147 121.223 -0.032 0.000 2.131 172 L HA 0.014 4.347 4.340 -0.011 0.000 0.206 172 L C 2.446 179.312 176.870 -0.006 0.000 1.087 172 L CA 0.457 55.225 54.840 -0.121 0.000 0.767 172 L CB -0.510 41.445 42.059 -0.172 0.000 0.917 172 L HN 0.299 nan 8.230 nan 0.000 0.441 173 I N 0.651 121.239 120.570 0.030 0.000 2.069 173 I HA -0.329 3.834 4.170 -0.011 0.000 0.237 173 I C 2.048 178.215 176.117 0.083 0.000 1.053 173 I CA 1.836 63.173 61.300 0.062 0.000 1.311 173 I CB -1.350 36.664 38.000 0.024 0.000 1.030 173 I HN 0.288 nan 8.210 nan 0.000 0.398 174 D N 1.021 121.461 120.400 0.066 0.000 2.271 174 D HA -0.133 4.501 4.640 -0.011 0.000 0.207 174 D C 2.211 178.561 176.300 0.084 0.000 0.983 174 D CA 1.185 55.225 54.000 0.067 0.000 0.878 174 D CB -0.268 40.568 40.800 0.061 0.000 0.920 174 D HN 0.274 nan 8.370 nan 0.000 0.479 175 S N -0.997 114.767 115.700 0.107 0.000 2.461 175 S HA 0.253 4.716 4.470 -0.011 0.000 0.228 175 S C 1.354 176.096 174.600 0.237 0.000 1.005 175 S CA 0.618 58.906 58.200 0.148 0.000 0.942 175 S CB 0.432 63.689 63.200 0.094 0.000 0.776 175 S HN 0.469 nan 8.310 nan 0.000 0.514 176 G N 1.537 110.490 108.800 0.254 0.000 3.035 176 G HA2 -0.077 3.876 3.960 -0.011 0.000 0.214 176 G HA3 -0.077 3.876 3.960 -0.011 0.000 0.214 176 G C -0.922 174.099 174.900 0.203 0.000 1.063 176 G CA -0.855 44.354 45.100 0.182 0.000 1.109 176 G HN 0.475 nan 8.290 nan 0.000 0.563 177 H N -0.405 118.689 119.070 0.040 0.000 2.877 177 H HA 0.596 5.144 4.556 -0.013 0.000 0.347 177 H C 0.641 175.993 175.328 0.040 0.000 1.042 177 H CA -0.598 55.480 56.048 0.051 0.000 1.276 177 H CB 2.141 31.943 29.762 0.067 0.000 1.681 177 H HN 0.149 nan 8.280 nan 0.000 0.521 178 K N 2.806 123.272 120.400 0.110 0.000 2.306 178 K HA 0.111 4.425 4.320 -0.011 0.000 0.200 178 K C -0.614 176.037 176.600 0.085 0.000 1.083 178 K CA 0.401 56.725 56.287 0.061 0.000 0.959 178 K CB 0.500 33.010 32.500 0.015 0.000 0.994 178 K HN 0.799 nan 8.250 nan 0.000 0.492 179 N N 2.360 121.146 118.700 0.144 0.000 2.602 179 N HA 0.251 4.985 4.740 -0.011 0.000 0.238 179 N C -0.799 174.971 175.510 0.433 0.000 1.084 179 N CA -0.195 53.027 53.050 0.287 0.000 0.952 179 N CB 0.661 39.338 38.487 0.317 0.000 1.244 179 N HN 0.031 nan 8.380 nan 0.000 0.512 180 I N 1.619 122.457 120.570 0.446 0.000 2.410 180 I HA 0.373 4.537 4.170 -0.011 0.000 0.286 180 I C 0.300 176.779 176.117 0.604 0.000 1.009 180 I CA -0.676 60.880 61.300 0.425 0.000 1.111 180 I CB 1.621 39.818 38.000 0.329 0.000 1.262 180 I HN 0.483 nan 8.210 nan 0.000 0.443 181 A N 6.499 129.547 122.820 0.380 0.000 2.257 181 A HA 0.665 4.979 4.320 -0.011 0.000 0.290 181 A C -0.934 176.785 177.584 0.225 0.000 1.201 181 A CA -0.285 51.925 52.037 0.289 0.000 0.863 181 A CB 0.738 19.642 19.000 -0.159 0.000 1.256 181 A HN 0.697 nan 8.150 nan 0.000 0.506 182 F N 0.494 120.338 119.950 -0.177 0.000 2.716 182 F HA 0.455 4.978 4.527 -0.007 0.000 0.354 182 F C -0.944 174.669 175.800 -0.310 0.000 1.168 182 F CA -0.815 56.933 58.000 -0.420 0.000 1.045 182 F CB 1.349 39.764 39.000 -0.976 0.000 1.311 182 F HN 0.240 nan 8.300 nan 0.000 0.477 183 V N 5.588 125.267 119.914 -0.392 0.000 2.326 183 V HA 0.117 4.230 4.120 -0.011 0.000 0.249 183 V C 0.371 175.933 176.094 -0.888 0.000 1.114 183 V CA 0.245 62.227 62.300 -0.530 0.000 1.028 183 V CB 0.437 32.069 31.823 -0.318 0.000 1.170 183 V HN 0.745 nan 8.190 nan 0.000 0.494 184 S N 4.086 119.049 115.700 -1.228 0.000 2.730 184 S HA 0.784 5.247 4.470 -0.011 0.000 0.284 184 S C 0.540 174.707 174.600 -0.722 0.000 1.153 184 S CA 0.084 57.537 58.200 -1.245 0.000 0.995 184 S CB 1.599 63.899 63.200 -1.500 0.000 1.058 184 S HN 0.767 nan 8.310 nan 0.000 0.552 185 G N 0.408 108.833 108.800 -0.624 0.000 2.557 185 G HA2 0.423 4.377 3.960 -0.011 0.000 0.292 185 G HA3 0.423 4.377 3.960 -0.011 0.000 0.292 185 G C -0.071 174.466 174.900 -0.604 0.000 1.237 185 G CA -0.164 44.440 45.100 -0.827 0.000 0.978 185 G HN 1.101 nan 8.290 nan 0.000 0.498 186 T N -0.208 113.960 114.554 -0.645 0.000 2.609 186 T HA -0.076 4.267 4.350 -0.011 0.000 0.257 186 T C 1.599 176.206 174.700 -0.155 0.000 1.032 186 T CA -0.071 61.850 62.100 -0.298 0.000 1.244 186 T CB -0.195 68.571 68.868 -0.169 0.000 1.003 186 T HN 0.351 nan 8.240 nan 0.000 0.507 187 L N 2.107 123.256 121.223 -0.125 0.000 2.351 187 L HA -0.129 4.204 4.340 -0.011 0.000 0.220 187 L C 2.542 179.482 176.870 0.116 0.000 1.127 187 L CA 1.476 56.309 54.840 -0.012 0.000 0.786 187 L CB -0.549 41.498 42.059 -0.019 0.000 0.914 187 L HN 0.729 nan 8.230 nan 0.000 0.443 188 E N -0.258 119.981 120.200 0.065 0.000 2.515 188 E HA -0.060 4.284 4.350 -0.011 0.000 0.201 188 E C 0.129 176.837 176.600 0.181 0.000 1.071 188 E CA 0.312 56.778 56.400 0.111 0.000 0.880 188 E CB 0.033 29.762 29.700 0.048 0.000 0.828 188 E HN 0.499 nan 8.360 nan 0.000 0.540 189 E N 0.503 120.781 120.200 0.130 0.000 2.156 189 E HA 0.085 4.428 4.350 -0.011 0.000 0.279 189 E C -1.989 174.506 176.600 -0.175 0.000 0.965 189 E CA -2.261 54.163 56.400 0.040 0.000 0.789 189 E CB 1.441 31.163 29.700 0.037 0.000 1.098 189 E HN -0.146 nan 8.360 nan 0.000 0.397 190 P HA -0.255 nan 4.420 nan 0.000 0.219 190 P C 0.959 178.001 177.300 -0.430 0.000 1.161 190 P CA 1.397 64.198 63.100 -0.498 0.000 0.909 190 P CB 0.098 31.715 31.700 -0.138 0.000 0.793 191 I N -1.335 119.076 120.570 -0.264 0.000 2.315 191 I HA -0.243 3.920 4.170 -0.011 0.000 0.251 191 I C 2.012 177.995 176.117 -0.224 0.000 1.125 191 I CA 1.578 62.715 61.300 -0.273 0.000 1.392 191 I CB -1.143 36.594 38.000 -0.437 0.000 1.065 191 I HN 0.008 nan 8.210 nan 0.000 0.424 192 N N 0.262 118.837 118.700 -0.208 0.000 2.124 192 N HA -0.141 4.592 4.740 -0.011 0.000 0.189 192 N C 1.973 177.491 175.510 0.014 0.000 1.050 192 N CA 1.841 54.842 53.050 -0.081 0.000 0.848 192 N CB -0.690 37.754 38.487 -0.072 0.000 1.027 192 N HN 0.582 nan 8.380 nan 0.000 0.435 193 H N 0.377 119.482 119.070 0.059 0.000 2.293 193 H HA 0.195 4.745 4.556 -0.011 0.000 0.300 193 H C 1.916 177.298 175.328 0.091 0.000 1.082 193 H CA 1.746 57.843 56.048 0.082 0.000 1.308 193 H CB -0.759 29.035 29.762 0.053 0.000 1.375 193 H HN 0.212 nan 8.280 nan 0.000 0.495 194 A N 1.380 124.176 122.820 -0.041 0.000 1.855 194 A HA -0.116 4.197 4.320 -0.011 0.000 0.215 194 A C 2.101 179.736 177.584 0.084 0.000 1.191 194 A CA 1.792 53.894 52.037 0.108 0.000 0.613 194 A CB -0.193 18.819 19.000 0.019 0.000 0.829 194 A HN 0.353 nan 8.150 nan 0.000 0.442 195 K N -0.042 120.380 120.400 0.038 0.000 2.054 195 K HA 0.091 4.405 4.320 -0.011 0.000 0.207 195 K C 1.972 178.647 176.600 0.124 0.000 1.031 195 K CA 1.167 57.519 56.287 0.109 0.000 0.952 195 K CB -0.802 31.795 32.500 0.161 0.000 0.775 195 K HN 0.403 nan 8.250 nan 0.000 0.447 196 K N 1.082 121.540 120.400 0.096 0.000 1.965 196 K HA -0.085 4.229 4.320 -0.011 0.000 0.214 196 K C 2.269 178.907 176.600 0.062 0.000 1.046 196 K CA 1.419 57.770 56.287 0.107 0.000 0.944 196 K CB -0.641 31.924 32.500 0.108 0.000 0.726 196 K HN -0.145 nan 8.250 nan 0.000 0.441 197 V N 2.457 122.493 119.914 0.203 0.000 2.226 197 V HA -0.370 3.744 4.120 -0.011 0.000 0.254 197 V C 2.469 178.678 176.094 0.192 0.000 1.065 197 V CA 1.946 64.415 62.300 0.281 0.000 1.039 197 V CB -0.549 31.493 31.823 0.364 0.000 0.653 197 V HN 0.393 nan 8.190 nan 0.000 0.450 198 K N 0.282 120.779 120.400 0.162 0.000 2.034 198 K HA -0.224 4.090 4.320 -0.011 0.000 0.214 198 K C 2.179 178.819 176.600 0.067 0.000 1.051 198 K CA 2.110 58.466 56.287 0.116 0.000 0.931 198 K CB -1.115 31.460 32.500 0.124 0.000 0.715 198 K HN 0.586 nan 8.250 nan 0.000 0.446 199 G N -0.274 108.576 108.800 0.083 0.000 2.462 199 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.220 199 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.220 199 G C 1.464 176.303 174.900 -0.102 0.000 1.121 199 G CA 1.039 46.179 45.100 0.067 0.000 0.758 199 G HN 0.554 nan 8.290 nan 0.000 0.559 200 Y N 1.040 121.185 120.300 -0.259 0.000 2.397 200 Y HA 0.196 4.738 4.550 -0.013 0.000 0.292 200 Y C 2.521 178.253 175.900 -0.280 0.000 1.115 200 Y CA 0.998 58.879 58.100 -0.365 0.000 1.208 200 Y CB 0.134 38.303 38.460 -0.486 0.000 1.046 200 Y HN -0.022 nan 8.280 nan 0.000 0.552 201 K N 1.138 121.352 120.400 -0.310 0.000 1.973 201 K HA -0.150 4.163 4.320 -0.011 0.000 0.212 201 K C 2.000 178.378 176.600 -0.370 0.000 1.047 201 K CA 1.766 57.840 56.287 -0.355 0.000 0.937 201 K CB -0.629 31.804 32.500 -0.110 0.000 0.721 201 K HN 0.390 nan 8.250 nan 0.000 0.440 202 R N 0.905 121.240 120.500 -0.275 0.000 2.165 202 R HA -0.227 4.107 4.340 -0.011 0.000 0.254 202 R C 2.423 178.386 176.300 -0.563 0.000 1.153 202 R CA 1.590 57.522 56.100 -0.280 0.000 0.971 202 R CB -0.890 29.342 30.300 -0.113 0.000 0.878 202 R HN 0.299 nan 8.270 nan 0.000 0.449 203 A N 1.801 124.106 122.820 -0.859 0.000 1.827 203 A HA -0.170 4.144 4.320 -0.011 0.000 0.215 203 A C 2.333 179.645 177.584 -0.453 0.000 1.212 203 A CA 1.455 52.981 52.037 -0.852 0.000 0.624 203 A CB -0.895 17.679 19.000 -0.710 0.000 0.853 203 A HN 0.194 nan 8.150 nan 0.000 0.450 204 L N -0.143 120.819 121.223 -0.436 0.000 2.010 204 L HA -0.303 4.030 4.340 -0.011 0.000 0.219 204 L C 2.971 179.713 176.870 -0.213 0.000 1.077 204 L CA 2.383 57.040 54.840 -0.304 0.000 0.773 204 L CB -1.575 40.257 42.059 -0.379 0.000 0.892 204 L HN 0.690 nan 8.230 nan 0.000 0.436 205 T N -2.356 112.067 114.554 -0.219 0.000 2.652 205 T HA -0.252 4.091 4.350 -0.011 0.000 0.267 205 T C 1.549 176.197 174.700 -0.087 0.000 1.039 205 T CA 1.435 63.454 62.100 -0.134 0.000 1.153 205 T CB -0.591 68.208 68.868 -0.115 0.000 0.863 205 T HN 0.378 nan 8.240 nan 0.000 0.428 206 E N 1.252 121.402 120.200 -0.082 0.000 2.501 206 E HA 0.000 4.344 4.350 -0.011 0.000 0.203 206 E C 0.907 177.505 176.600 -0.004 0.000 1.072 206 E CA 0.480 56.876 56.400 -0.007 0.000 0.885 206 E CB -0.088 29.663 29.700 0.084 0.000 0.813 206 E HN 0.455 nan 8.360 nan 0.000 0.556 207 S N -0.799 114.878 115.700 -0.038 0.000 2.937 207 S HA 0.250 4.714 4.470 -0.011 0.000 0.252 207 S C 0.422 175.004 174.600 -0.030 0.000 1.022 207 S CA 0.138 58.325 58.200 -0.022 0.000 1.079 207 S CB 1.624 64.810 63.200 -0.024 0.000 1.035 207 S HN 0.375 nan 8.310 nan 0.000 0.594 208 G N 2.287 111.064 108.800 -0.039 0.000 2.353 208 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.294 208 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.294 208 G C -0.433 174.436 174.900 -0.051 0.000 1.077 208 G CA -0.005 45.071 45.100 -0.039 0.000 1.098 208 G HN 0.457 nan 8.290 nan 0.000 0.511 209 L N -0.528 120.649 121.223 -0.076 0.000 2.371 209 L HA 0.535 4.868 4.340 -0.011 0.000 0.262 209 L C -2.191 174.610 176.870 -0.114 0.000 1.006 209 L CA -2.552 52.234 54.840 -0.090 0.000 0.818 209 L CB 2.361 44.362 42.059 -0.097 0.000 1.354 209 L HN -0.071 nan 8.230 nan 0.000 0.415 210 P HA 0.049 nan 4.420 nan 0.000 0.267 210 P C -0.424 176.776 177.300 -0.166 0.000 1.209 210 P CA -0.165 62.851 63.100 -0.140 0.000 0.763 210 P CB 0.653 32.254 31.700 -0.165 0.000 0.816 211 V N 5.403 125.240 119.914 -0.128 0.000 2.112 211 V HA 0.147 4.260 4.120 -0.011 0.000 0.271 211 V C 0.782 176.846 176.094 -0.050 0.000 1.465 211 V CA -0.236 62.003 62.300 -0.101 0.000 1.419 211 V CB -1.106 30.668 31.823 -0.080 0.000 1.409 211 V HN 0.463 nan 8.190 nan 0.000 0.495 212 R N 1.576 122.018 120.500 -0.096 0.000 2.404 212 R HA 0.072 4.405 4.340 -0.011 0.000 0.315 212 R C 1.228 177.588 176.300 0.100 0.000 1.032 212 R CA -0.198 55.862 56.100 -0.065 0.000 0.992 212 R CB 0.542 30.663 30.300 -0.299 0.000 0.959 212 R HN 0.391 nan 8.270 nan 0.000 0.428 213 D N 1.822 122.280 120.400 0.096 0.000 2.144 213 D HA -0.158 4.475 4.640 -0.011 0.000 0.199 213 D C 1.615 178.007 176.300 0.153 0.000 0.984 213 D CA 1.808 55.883 54.000 0.126 0.000 0.834 213 D CB 0.240 41.086 40.800 0.077 0.000 0.955 213 D HN 0.540 nan 8.370 nan 0.000 0.465 214 S N -0.822 114.974 115.700 0.160 0.000 2.440 214 S HA -0.208 4.256 4.470 -0.011 0.000 0.238 214 S C 1.918 176.651 174.600 0.222 0.000 1.010 214 S CA 0.543 58.839 58.200 0.161 0.000 0.972 214 S CB -0.803 62.499 63.200 0.170 0.000 0.774 214 S HN 0.257 nan 8.310 nan 0.000 0.501 215 Y N 2.303 122.649 120.300 0.075 0.000 2.632 215 Y HA 0.329 4.871 4.550 -0.013 0.000 0.301 215 Y C 0.981 176.948 175.900 0.112 0.000 1.172 215 Y CA -0.586 57.579 58.100 0.109 0.000 1.328 215 Y CB -0.299 38.263 38.460 0.169 0.000 1.016 215 Y HN 0.518 nan 8.280 nan 0.000 0.529 216 I N -1.196 119.486 120.570 0.187 0.000 2.555 216 I HA 0.440 4.604 4.170 -0.011 0.000 0.275 216 I C -0.499 175.566 176.117 -0.088 0.000 1.082 216 I CA -1.182 60.151 61.300 0.054 0.000 1.167 216 I CB 0.521 38.625 38.000 0.173 0.000 1.312 216 I HN -0.227 nan 8.210 nan 0.000 0.493 217 V N 2.132 121.948 119.914 -0.164 0.000 2.732 217 V HA 0.478 4.592 4.120 -0.011 0.000 0.297 217 V C 0.129 176.051 176.094 -0.288 0.000 1.060 217 V CA -0.284 61.905 62.300 -0.185 0.000 1.038 217 V CB 1.579 33.301 31.823 -0.168 0.000 1.003 217 V HN 0.910 nan 8.190 nan 0.000 0.481 218 E N 3.086 123.137 120.200 -0.248 0.000 2.113 218 E HA 0.627 4.971 4.350 -0.011 0.000 0.273 218 E C 0.200 176.628 176.600 -0.287 0.000 0.924 218 E CA -0.390 55.829 56.400 -0.302 0.000 0.764 218 E CB 1.158 30.714 29.700 -0.240 0.000 1.104 218 E HN 1.068 nan 8.360 nan 0.000 0.406 219 G N 2.485 111.073 108.800 -0.354 0.000 2.557 219 G HA2 0.186 4.139 3.960 -0.011 0.000 0.302 219 G HA3 0.186 4.139 3.960 -0.011 0.000 0.302 219 G C -0.189 174.487 174.900 -0.373 0.000 1.311 219 G CA -0.319 44.594 45.100 -0.311 0.000 1.030 219 G HN 0.740 nan 8.290 nan 0.000 0.509 220 D N -2.468 117.753 120.400 -0.299 0.000 2.788 220 D HA 0.112 4.745 4.640 -0.011 0.000 0.289 220 D C -0.195 176.008 176.300 -0.163 0.000 1.340 220 D CA -0.970 52.852 54.000 -0.297 0.000 0.831 220 D CB -0.332 40.394 40.800 -0.124 0.000 1.103 220 D HN 0.346 nan 8.370 nan 0.000 0.476 221 Y N -1.691 118.551 120.300 -0.098 0.000 4.881 221 Y HA -0.269 4.274 4.550 -0.012 0.000 0.241 221 Y C 0.481 176.364 175.900 -0.029 0.000 0.985 221 Y CA 0.828 58.883 58.100 -0.074 0.000 1.976 221 Y CB -2.448 35.987 38.460 -0.041 0.000 1.528 221 Y HN 0.169 nan 8.280 nan 0.000 0.581 222 T N -0.468 114.134 114.554 0.080 0.000 2.902 222 T HA 0.282 4.625 4.350 -0.011 0.000 0.283 222 T C 0.854 175.598 174.700 0.073 0.000 1.009 222 T CA -0.084 62.069 62.100 0.088 0.000 1.051 222 T CB 1.086 69.991 68.868 0.061 0.000 0.999 222 T HN 0.226 nan 8.240 nan 0.000 0.474 223 Y N 2.614 122.912 120.300 -0.003 0.000 2.274 223 Y HA -0.170 4.373 4.550 -0.012 0.000 0.290 223 Y C 1.624 177.512 175.900 -0.019 0.000 1.145 223 Y CA 1.858 59.948 58.100 -0.017 0.000 1.203 223 Y CB -0.002 38.456 38.460 -0.003 0.000 0.984 223 Y HN 0.661 nan 8.280 nan 0.000 0.533 224 D N -0.349 120.036 120.400 -0.024 0.000 2.117 224 D HA -0.190 4.443 4.640 -0.011 0.000 0.198 224 D C 2.448 178.652 176.300 -0.158 0.000 0.982 224 D CA 1.831 55.764 54.000 -0.112 0.000 0.828 224 D CB -0.689 40.118 40.800 0.012 0.000 0.967 224 D HN 0.439 nan 8.370 nan 0.000 0.464 225 S N -0.177 115.454 115.700 -0.114 0.000 2.500 225 S HA -0.048 4.416 4.470 -0.011 0.000 0.239 225 S C 2.051 176.541 174.600 -0.184 0.000 0.989 225 S CA 1.211 59.329 58.200 -0.137 0.000 0.951 225 S CB -0.608 62.513 63.200 -0.132 0.000 0.759 225 S HN 0.275 nan 8.310 nan 0.000 0.523 226 G N 1.770 110.434 108.800 -0.226 0.000 2.395 226 G HA2 0.063 4.016 3.960 -0.011 0.000 0.214 226 G HA3 0.063 4.016 3.960 -0.011 0.000 0.214 226 G C 1.387 176.134 174.900 -0.254 0.000 1.177 226 G CA 0.669 45.618 45.100 -0.251 0.000 0.794 226 G HN 0.565 nan 8.290 nan 0.000 0.532 227 I N 0.722 121.104 120.570 -0.314 0.000 2.208 227 I HA -0.175 3.988 4.170 -0.011 0.000 0.245 227 I C 2.710 178.734 176.117 -0.154 0.000 1.097 227 I CA 1.298 62.460 61.300 -0.231 0.000 1.363 227 I CB -0.252 37.611 38.000 -0.229 0.000 1.051 227 I HN 0.243 nan 8.210 nan 0.000 0.413 228 E N 0.840 120.952 120.200 -0.147 0.000 2.150 228 E HA -0.177 4.166 4.350 -0.011 0.000 0.193 228 E C 2.334 178.861 176.600 -0.122 0.000 0.985 228 E CA 1.100 57.430 56.400 -0.116 0.000 0.814 228 E CB -0.142 29.494 29.700 -0.106 0.000 0.752 228 E HN 0.522 nan 8.360 nan 0.000 0.466 229 A N 1.007 123.738 122.820 -0.148 0.000 1.933 229 A HA -0.150 4.164 4.320 -0.011 0.000 0.218 229 A C 2.482 179.983 177.584 -0.138 0.000 1.175 229 A CA 1.629 53.572 52.037 -0.157 0.000 0.628 229 A CB -0.560 18.324 19.000 -0.193 0.000 0.814 229 A HN 0.225 nan 8.150 nan 0.000 0.444 230 V N -2.772 117.066 119.914 -0.126 0.000 2.725 230 V HA -0.055 4.059 4.120 -0.011 0.000 0.247 230 V C 1.941 177.985 176.094 -0.084 0.000 1.058 230 V CA 1.374 63.612 62.300 -0.103 0.000 1.080 230 V CB -0.855 30.916 31.823 -0.086 0.000 0.713 230 V HN 0.412 nan 8.190 nan 0.000 0.465 231 E N 1.549 121.702 120.200 -0.079 0.000 2.085 231 E HA -0.263 4.080 4.350 -0.011 0.000 0.194 231 E C 2.050 178.613 176.600 -0.062 0.000 0.994 231 E CA 1.928 58.291 56.400 -0.061 0.000 0.801 231 E CB -0.189 29.477 29.700 -0.057 0.000 0.743 231 E HN 0.682 nan 8.360 nan 0.000 0.453 232 K N 1.608 121.964 120.400 -0.074 0.000 1.978 232 K HA -0.119 4.194 4.320 -0.011 0.000 0.214 232 K C 2.189 178.742 176.600 -0.078 0.000 1.049 232 K CA 1.220 57.465 56.287 -0.071 0.000 0.939 232 K CB -0.665 31.786 32.500 -0.083 0.000 0.721 232 K HN 0.050 nan 8.250 nan 0.000 0.441 233 L N 0.785 121.944 121.223 -0.105 0.000 2.349 233 L HA -0.114 4.219 4.340 -0.011 0.000 0.220 233 L C 1.864 178.668 176.870 -0.110 0.000 1.130 233 L CA 0.677 55.434 54.840 -0.140 0.000 0.791 233 L CB -0.333 41.617 42.059 -0.182 0.000 0.918 233 L HN 0.238 nan 8.230 nan 0.000 0.444 234 L N -0.995 120.184 121.223 -0.074 0.000 2.591 234 L HA -0.013 4.320 4.340 -0.011 0.000 0.228 234 L C 1.703 178.553 176.870 -0.033 0.000 1.133 234 L CA 0.302 55.113 54.840 -0.049 0.000 0.880 234 L CB -0.044 41.992 42.059 -0.038 0.000 1.033 234 L HN 0.254 nan 8.230 nan 0.000 0.450 235 E N -0.547 119.631 120.200 -0.035 0.000 2.431 235 E HA -0.011 4.332 4.350 -0.011 0.000 0.200 235 E C 0.204 176.800 176.600 -0.007 0.000 0.995 235 E CA -0.191 56.197 56.400 -0.019 0.000 0.915 235 E CB 0.581 30.268 29.700 -0.021 0.000 0.930 235 E HN 0.143 nan 8.360 nan 0.000 0.496 236 E N 1.939 122.131 120.200 -0.013 0.000 2.480 236 E HA -0.084 4.259 4.350 -0.011 0.000 0.258 236 E C 0.346 176.968 176.600 0.036 0.000 0.984 236 E CA 0.191 56.604 56.400 0.021 0.000 0.930 236 E CB 0.415 30.120 29.700 0.009 0.000 0.936 236 E HN 0.088 nan 8.360 nan 0.000 0.466 237 D N 3.134 123.562 120.400 0.047 0.000 2.158 237 D HA -0.188 4.445 4.640 -0.011 0.000 0.197 237 D C 0.204 176.538 176.300 0.056 0.000 0.995 237 D CA 1.095 55.120 54.000 0.042 0.000 0.846 237 D CB 0.148 40.971 40.800 0.039 0.000 0.941 237 D HN 0.534 nan 8.370 nan 0.000 0.456 238 E N 2.143 122.400 120.200 0.095 0.000 2.136 238 E HA 0.164 4.508 4.350 -0.011 0.000 0.246 238 E C -0.404 176.294 176.600 0.165 0.000 1.017 238 E CA -0.326 56.152 56.400 0.130 0.000 0.883 238 E CB 0.196 29.989 29.700 0.155 0.000 1.199 238 E HN 0.068 nan 8.360 nan 0.000 0.447 239 K N 3.047 123.495 120.400 0.080 0.000 2.401 239 K HA 0.204 4.517 4.320 -0.011 0.000 0.278 239 K C -2.243 174.393 176.600 0.061 0.000 1.018 239 K CA -1.373 54.929 56.287 0.025 0.000 0.981 239 K CB 0.073 32.578 32.500 0.009 0.000 0.933 239 K HN 0.278 nan 8.250 nan 0.000 0.477 240 P HA 0.056 nan 4.420 nan 0.000 0.277 240 P C 0.365 177.722 177.300 0.095 0.000 1.240 240 P CA -0.353 62.796 63.100 0.081 0.000 0.798 240 P CB 0.705 32.351 31.700 -0.089 0.000 0.979 241 T N -1.859 112.791 114.554 0.160 0.000 3.107 241 T HA 0.510 4.853 4.350 -0.011 0.000 0.249 241 T C 0.441 175.329 174.700 0.312 0.000 1.096 241 T CA -0.049 62.149 62.100 0.163 0.000 1.012 241 T CB -0.103 68.744 68.868 -0.035 0.000 0.977 241 T HN 0.544 nan 8.240 nan 0.000 0.527 242 A N 0.770 123.758 122.820 0.281 0.000 2.565 242 A HA 0.678 4.992 4.320 -0.011 0.000 0.298 242 A C -1.398 176.276 177.584 0.150 0.000 1.062 242 A CA -0.966 51.182 52.037 0.185 0.000 0.723 242 A CB 0.967 20.018 19.000 0.085 0.000 1.282 242 A HN 0.360 nan 8.150 nan 0.000 0.400 243 I N 1.643 122.277 120.570 0.108 0.000 2.530 243 I HA 0.483 4.646 4.170 -0.011 0.000 0.297 243 I C -0.973 175.255 176.117 0.185 0.000 1.011 243 I CA -0.582 60.787 61.300 0.115 0.000 1.107 243 I CB 1.978 39.993 38.000 0.026 0.000 1.285 243 I HN 0.684 nan 8.210 nan 0.000 0.436 244 F N 7.573 127.563 119.950 0.067 0.000 2.332 244 F HA 0.549 5.075 4.527 -0.002 0.000 0.368 244 F C -0.740 175.161 175.800 0.168 0.000 1.110 244 F CA -0.805 57.245 58.000 0.083 0.000 1.087 244 F CB 0.734 39.754 39.000 0.034 0.000 1.235 244 F HN 0.038 nan 8.300 nan 0.000 0.470 245 V N 6.378 126.151 119.914 -0.236 0.000 2.607 245 V HA 0.318 4.431 4.120 -0.011 0.000 0.289 245 V C 1.304 177.076 176.094 -0.537 0.000 1.053 245 V CA 0.219 62.309 62.300 -0.351 0.000 0.996 245 V CB 1.172 32.885 31.823 -0.183 0.000 0.995 245 V HN 0.942 nan 8.190 nan 0.000 0.476 246 G N 3.101 111.605 108.800 -0.493 0.000 2.484 246 G HA2 0.042 3.995 3.960 -0.011 0.000 0.218 246 G HA3 0.042 3.995 3.960 -0.011 0.000 0.218 246 G C 0.566 175.287 174.900 -0.297 0.000 1.130 246 G CA 0.703 45.519 45.100 -0.474 0.000 0.784 246 G HN 0.642 nan 8.290 nan 0.000 0.543 247 T N -0.587 113.870 114.554 -0.161 0.000 2.900 247 T HA 0.313 4.656 4.350 -0.011 0.000 0.303 247 T C -0.225 174.463 174.700 -0.020 0.000 1.142 247 T CA -0.607 61.452 62.100 -0.068 0.000 1.007 247 T CB 2.196 71.041 68.868 -0.038 0.000 1.156 247 T HN -0.157 nan 8.240 nan 0.000 0.490 248 D N 0.746 121.156 120.400 0.017 0.000 2.219 248 D HA -0.051 4.582 4.640 -0.011 0.000 0.205 248 D C 1.771 178.089 176.300 0.030 0.000 0.970 248 D CA 0.983 54.999 54.000 0.026 0.000 0.851 248 D CB 0.270 41.096 40.800 0.043 0.000 0.943 248 D HN 0.580 nan 8.370 nan 0.000 0.488 249 E N 0.179 120.404 120.200 0.042 0.000 2.015 249 E HA -0.056 4.288 4.350 -0.011 0.000 0.191 249 E C 2.013 178.666 176.600 0.089 0.000 0.991 249 E CA 0.929 57.381 56.400 0.086 0.000 0.802 249 E CB -0.019 29.738 29.700 0.094 0.000 0.759 249 E HN 0.202 nan 8.360 nan 0.000 0.447 250 M N -0.439 119.167 119.600 0.010 0.000 2.549 250 M HA 0.011 4.485 4.480 -0.011 0.000 0.260 250 M C 1.995 178.237 176.300 -0.096 0.000 1.076 250 M CA 0.957 56.214 55.300 -0.071 0.000 1.090 250 M CB 0.094 32.614 32.600 -0.134 0.000 1.418 250 M HN 0.154 nan 8.290 nan 0.000 0.486 251 A N 0.430 123.217 122.820 -0.055 0.000 1.935 251 A HA 0.001 4.314 4.320 -0.011 0.000 0.214 251 A C 1.964 179.513 177.584 -0.058 0.000 1.178 251 A CA 0.876 52.878 52.037 -0.058 0.000 0.640 251 A CB -0.362 18.620 19.000 -0.031 0.000 0.825 251 A HN 0.329 nan 8.150 nan 0.000 0.447 252 L N 0.162 121.375 121.223 -0.016 0.000 2.083 252 L HA -0.054 4.279 4.340 -0.011 0.000 0.209 252 L C 2.665 179.475 176.870 -0.100 0.000 1.083 252 L CA 1.828 56.633 54.840 -0.059 0.000 0.752 252 L CB -1.065 41.023 42.059 0.047 0.000 0.899 252 L HN 0.400 nan 8.230 nan 0.000 0.433 253 G N -1.386 107.313 108.800 -0.168 0.000 2.418 253 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.217 253 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.217 253 G C 1.688 176.420 174.900 -0.280 0.000 1.158 253 G CA 0.954 45.702 45.100 -0.587 0.000 0.771 253 G HN 0.244 nan 8.290 nan 0.000 0.545 254 V N 1.190 120.994 119.914 -0.183 0.000 2.261 254 V HA -0.178 3.935 4.120 -0.011 0.000 0.246 254 V C 2.826 178.883 176.094 -0.063 0.000 1.047 254 V CA 1.726 63.954 62.300 -0.120 0.000 1.015 254 V CB -0.397 31.365 31.823 -0.103 0.000 0.642 254 V HN 0.407 nan 8.190 nan 0.000 0.446 255 I N -0.609 119.928 120.570 -0.054 0.000 2.163 255 I HA -0.329 3.834 4.170 -0.011 0.000 0.243 255 I C 2.374 178.553 176.117 0.104 0.000 1.085 255 I CA 2.120 63.422 61.300 0.003 0.000 1.347 255 I CB -0.592 37.390 38.000 -0.029 0.000 1.044 255 I HN 0.431 nan 8.210 nan 0.000 0.408 256 H N -0.200 118.884 119.070 0.022 0.000 2.462 256 H HA -0.045 4.504 4.556 -0.011 0.000 0.292 256 H C 2.361 177.678 175.328 -0.019 0.000 1.049 256 H CA 0.421 56.489 56.048 0.033 0.000 1.334 256 H CB -0.087 29.743 29.762 0.114 0.000 1.404 256 H HN 0.404 nan 8.280 nan 0.000 0.544 257 G N 1.045 109.875 108.800 0.051 0.000 2.480 257 G HA2 -0.327 3.626 3.960 -0.011 0.000 0.216 257 G HA3 -0.327 3.626 3.960 -0.011 0.000 0.216 257 G C 1.912 176.813 174.900 0.002 0.000 1.200 257 G CA 0.980 46.068 45.100 -0.020 0.000 0.782 257 G HN 0.456 nan 8.290 nan 0.000 0.554 258 A N 0.333 123.158 122.820 0.008 0.000 1.841 258 A HA -0.157 4.157 4.320 -0.011 0.000 0.216 258 A C 2.325 179.926 177.584 0.027 0.000 1.199 258 A CA 2.231 54.276 52.037 0.013 0.000 0.621 258 A CB -0.862 18.149 19.000 0.018 0.000 0.835 258 A HN 0.450 nan 8.150 nan 0.000 0.445 259 Q N -0.501 119.331 119.800 0.053 0.000 2.142 259 Q HA -0.289 4.045 4.340 -0.011 0.000 0.213 259 Q C 1.774 177.788 176.000 0.023 0.000 1.004 259 Q CA 1.954 57.787 55.803 0.049 0.000 0.883 259 Q CB -0.430 28.358 28.738 0.083 0.000 0.939 259 Q HN 0.655 nan 8.270 nan 0.000 0.413 260 D N -0.120 120.291 120.400 0.019 0.000 2.116 260 D HA -0.175 4.458 4.640 -0.011 0.000 0.193 260 D C 1.766 178.066 176.300 0.001 0.000 0.998 260 D CA 1.106 55.107 54.000 0.002 0.000 0.836 260 D CB -0.263 40.538 40.800 0.001 0.000 0.951 260 D HN 0.221 nan 8.370 nan 0.000 0.449 261 R N -0.226 120.275 120.500 0.002 0.000 2.293 261 R HA -0.009 4.324 4.340 -0.011 0.000 0.219 261 R C 1.539 177.841 176.300 0.003 0.000 1.091 261 R CA 0.919 57.018 56.100 -0.001 0.000 1.004 261 R CB -0.176 30.122 30.300 -0.004 0.000 0.865 261 R HN 0.349 nan 8.270 nan 0.000 0.469 262 G N 0.277 109.081 108.800 0.007 0.000 2.179 262 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.220 262 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.220 262 G C 0.182 175.091 174.900 0.014 0.000 0.990 262 G CA -0.297 44.808 45.100 0.009 0.000 0.646 262 G HN 0.170 nan 8.290 nan 0.000 0.517 263 L N 0.852 122.085 121.223 0.017 0.000 2.464 263 L HA 0.410 4.743 4.340 -0.011 0.000 0.264 263 L C 0.647 177.536 176.870 0.030 0.000 1.199 263 L CA -0.577 54.277 54.840 0.022 0.000 0.818 263 L CB 0.661 42.733 42.059 0.022 0.000 1.102 263 L HN 0.317 nan 8.230 nan 0.000 0.473 264 N N 0.710 119.431 118.700 0.035 0.000 2.342 264 N HA 0.358 5.091 4.740 -0.011 0.000 0.293 264 N C -1.461 174.078 175.510 0.049 0.000 1.026 264 N CA -0.400 52.674 53.050 0.041 0.000 0.857 264 N CB 2.052 40.560 38.487 0.037 0.000 1.256 264 N HN 0.224 nan 8.380 nan 0.000 0.484 265 V N 5.166 125.112 119.914 0.054 0.000 2.435 265 V HA 0.432 4.546 4.120 -0.011 0.000 0.290 265 V C -1.269 174.859 176.094 0.057 0.000 1.030 265 V CA -1.252 61.083 62.300 0.058 0.000 0.881 265 V CB 1.699 33.556 31.823 0.058 0.000 0.983 265 V HN 0.660 nan 8.190 nan 0.000 0.445 266 P HA 0.051 nan 4.420 nan 0.000 0.245 266 P C 0.834 178.182 177.300 0.079 0.000 1.199 266 P CA 0.223 63.367 63.100 0.072 0.000 0.807 266 P CB 0.404 32.150 31.700 0.076 0.000 1.002 267 N N 0.825 119.563 118.700 0.065 0.000 2.314 267 N HA -0.185 4.548 4.740 -0.011 0.000 0.191 267 N C 0.863 176.408 175.510 0.057 0.000 1.007 267 N CA 1.556 54.642 53.050 0.059 0.000 0.883 267 N CB -0.168 38.346 38.487 0.045 0.000 0.969 267 N HN 0.338 nan 8.380 nan 0.000 0.441 268 D N -0.449 119.987 120.400 0.060 0.000 2.999 268 D HA 0.225 4.858 4.640 -0.011 0.000 0.273 268 D C 0.457 176.803 176.300 0.077 0.000 1.485 268 D CA 0.070 54.102 54.000 0.054 0.000 1.101 268 D CB 0.452 41.277 40.800 0.042 0.000 1.109 268 D HN 0.114 nan 8.370 nan 0.000 0.368 269 L N -0.782 120.489 121.223 0.080 0.000 2.346 269 L HA 0.689 5.022 4.340 -0.011 0.000 0.274 269 L C -0.885 176.046 176.870 0.102 0.000 1.007 269 L CA -0.780 54.124 54.840 0.106 0.000 0.818 269 L CB 2.350 44.452 42.059 0.072 0.000 1.284 269 L HN -0.148 nan 8.230 nan 0.000 0.424 270 E N 2.690 122.964 120.200 0.123 0.000 2.214 270 E HA 0.659 5.003 4.350 -0.011 0.000 0.274 270 E C -1.307 175.319 176.600 0.043 0.000 0.977 270 E CA -0.747 55.694 56.400 0.067 0.000 0.827 270 E CB 2.638 32.353 29.700 0.025 0.000 1.130 270 E HN 0.517 nan 8.360 nan 0.000 0.394 271 I N 2.387 122.974 120.570 0.029 0.000 2.647 271 I HA 0.419 4.582 4.170 -0.011 0.000 0.295 271 I C -0.781 175.350 176.117 0.023 0.000 1.078 271 I CA -0.472 60.847 61.300 0.032 0.000 1.048 271 I CB 1.884 39.895 38.000 0.018 0.000 1.239 271 I HN 0.429 nan 8.210 nan 0.000 0.421 272 I N 3.854 124.465 120.570 0.068 0.000 2.447 272 I HA 0.710 4.874 4.170 -0.011 0.000 0.287 272 I C 0.365 176.573 176.117 0.151 0.000 1.023 272 I CA -0.065 61.277 61.300 0.069 0.000 1.083 272 I CB 1.264 39.295 38.000 0.052 0.000 1.245 272 I HN 0.707 nan 8.210 nan 0.000 0.434 273 G N 5.498 114.346 108.800 0.080 0.000 2.509 273 G HA2 0.441 4.394 3.960 -0.011 0.000 0.269 273 G HA3 0.441 4.394 3.960 -0.011 0.000 0.269 273 G C -1.514 173.508 174.900 0.203 0.000 1.416 273 G CA -0.204 44.953 45.100 0.094 0.000 1.052 273 G HN 0.467 nan 8.290 nan 0.000 0.542 274 F N -1.395 118.546 119.950 -0.015 0.000 2.628 274 F HA 0.425 4.947 4.527 -0.009 0.000 0.309 274 F C -0.082 175.691 175.800 -0.046 0.000 1.108 274 F CA -0.377 57.622 58.000 -0.001 0.000 0.971 274 F CB 2.178 41.152 39.000 -0.043 0.000 1.279 274 F HN 0.584 nan 8.300 nan 0.000 0.441 275 D N 1.253 121.691 120.400 0.064 0.000 1.827 275 D HA -0.228 4.405 4.640 -0.011 0.000 0.210 275 D C -0.170 176.203 176.300 0.122 0.000 1.216 275 D CA 1.429 55.511 54.000 0.137 0.000 1.334 275 D CB -1.018 39.859 40.800 0.128 0.000 1.400 275 D HN 0.702 nan 8.370 nan 0.000 0.649 276 N N 0.622 119.357 118.700 0.059 0.000 2.573 276 N HA -0.176 4.557 4.740 -0.011 0.000 0.280 276 N C -1.049 174.514 175.510 0.088 0.000 1.187 276 N CA 1.549 54.629 53.050 0.050 0.000 0.717 276 N CB -0.591 37.913 38.487 0.029 0.000 0.899 276 N HN 0.394 nan 8.380 nan 0.000 0.546 277 T N 1.140 115.747 114.554 0.089 0.000 2.923 277 T HA 0.335 4.678 4.350 -0.011 0.000 0.281 277 T C 1.496 176.227 174.700 0.053 0.000 0.995 277 T CA -0.432 61.721 62.100 0.089 0.000 0.985 277 T CB 1.438 70.370 68.868 0.107 0.000 1.114 277 T HN 0.461 nan 8.240 nan 0.000 0.548 278 R N 0.429 120.954 120.500 0.041 0.000 2.127 278 R HA 0.002 4.335 4.340 -0.011 0.000 0.238 278 R C 2.133 178.448 176.300 0.024 0.000 1.134 278 R CA 1.296 57.413 56.100 0.028 0.000 0.975 278 R CB -0.374 29.939 30.300 0.021 0.000 0.865 278 R HN 0.566 nan 8.270 nan 0.000 0.447 279 L N 0.333 121.571 121.223 0.025 0.000 2.187 279 L HA -0.170 4.164 4.340 -0.011 0.000 0.213 279 L C 2.130 179.008 176.870 0.014 0.000 1.100 279 L CA 1.225 56.074 54.840 0.015 0.000 0.765 279 L CB -0.298 41.770 42.059 0.016 0.000 0.904 279 L HN 0.257 nan 8.230 nan 0.000 0.437 280 S N -0.991 114.722 115.700 0.022 0.000 2.419 280 S HA -0.138 4.325 4.470 -0.011 0.000 0.233 280 S C 1.703 176.314 174.600 0.019 0.000 1.016 280 S CA 1.643 59.854 58.200 0.018 0.000 0.974 280 S CB -0.200 63.013 63.200 0.022 0.000 0.786 280 S HN 0.475 nan 8.310 nan 0.000 0.492 281 T N 1.197 115.763 114.554 0.021 0.000 3.086 281 T HA 0.312 4.655 4.350 -0.011 0.000 0.250 281 T C 1.016 175.730 174.700 0.022 0.000 1.074 281 T CA 0.174 62.288 62.100 0.023 0.000 0.988 281 T CB -0.080 68.802 68.868 0.023 0.000 0.988 281 T HN 0.326 nan 8.240 nan 0.000 0.530 282 M N 1.449 121.060 119.600 0.018 0.000 2.419 282 M HA 0.236 4.710 4.480 -0.011 0.000 0.252 282 M C -0.077 176.240 176.300 0.028 0.000 1.143 282 M CA -0.067 55.244 55.300 0.019 0.000 0.985 282 M CB 0.425 33.030 32.600 0.008 0.000 1.489 282 M HN 0.049 nan 8.290 nan 0.000 0.484 283 V N -1.574 118.358 119.914 0.030 0.000 3.204 283 V HA 0.691 4.804 4.120 -0.011 0.000 0.316 283 V C -0.583 175.554 176.094 0.072 0.000 1.160 283 V CA -1.116 61.215 62.300 0.052 0.000 1.044 283 V CB 1.909 33.731 31.823 -0.002 0.000 1.136 283 V HN 0.176 nan 8.190 nan 0.000 0.455 284 R N 1.602 122.168 120.500 0.109 0.000 2.512 284 R HA 0.581 4.914 4.340 -0.011 0.000 0.291 284 R C -2.974 173.385 176.300 0.098 0.000 1.097 284 R CA -1.368 54.785 56.100 0.089 0.000 0.940 284 R CB 2.122 32.471 30.300 0.082 0.000 1.198 284 R HN 0.771 nan 8.270 nan 0.000 0.429 285 P HA 0.078 nan 4.420 nan 0.000 0.274 285 P C -0.929 176.400 177.300 0.048 0.000 1.237 285 P CA -0.406 62.728 63.100 0.057 0.000 0.793 285 P CB 0.834 32.566 31.700 0.054 0.000 0.977 286 Q N 0.378 120.204 119.800 0.043 0.000 2.315 286 Q HA 0.087 4.420 4.340 -0.011 0.000 0.289 286 Q C 0.055 176.071 176.000 0.028 0.000 1.044 286 Q CA -0.034 55.790 55.803 0.035 0.000 0.920 286 Q CB 0.053 28.813 28.738 0.037 0.000 1.214 286 Q HN 0.349 nan 8.270 nan 0.000 0.392 287 L N 3.072 124.304 121.223 0.016 0.000 2.360 287 L HA 0.188 4.522 4.340 -0.011 0.000 0.276 287 L C -0.127 176.736 176.870 -0.012 0.000 1.121 287 L CA 0.219 55.061 54.840 0.003 0.000 0.845 287 L CB 0.844 42.902 42.059 -0.001 0.000 1.143 287 L HN 0.663 nan 8.230 nan 0.000 0.452 288 T N 2.128 116.656 114.554 -0.042 0.000 2.794 288 T HA 0.536 4.879 4.350 -0.011 0.000 0.296 288 T C 0.055 174.676 174.700 -0.132 0.000 0.949 288 T CA -0.355 61.675 62.100 -0.117 0.000 1.101 288 T CB 0.812 69.536 68.868 -0.240 0.000 0.905 288 T HN 0.764 nan 8.240 nan 0.000 0.516 289 S N 2.520 118.148 115.700 -0.121 0.000 2.569 289 S HA 0.507 4.970 4.470 -0.011 0.000 0.280 289 S C -0.539 173.978 174.600 -0.138 0.000 1.111 289 S CA -0.863 57.284 58.200 -0.088 0.000 0.887 289 S CB 1.586 64.771 63.200 -0.025 0.000 1.095 289 S HN 0.757 nan 8.310 nan 0.000 0.476 290 V N 4.095 123.887 119.914 -0.203 0.000 2.409 290 V HA 0.127 4.240 4.120 -0.011 0.000 0.270 290 V C 0.346 176.255 176.094 -0.308 0.000 1.019 290 V CA -0.199 61.881 62.300 -0.368 0.000 1.066 290 V CB 0.259 31.539 31.823 -0.905 0.000 1.021 290 V HN 0.673 nan 8.190 nan 0.000 0.476 291 V N 5.738 125.574 119.914 -0.131 0.000 2.599 291 V HA 0.062 4.176 4.120 -0.011 0.000 0.300 291 V C 0.365 176.445 176.094 -0.023 0.000 1.034 291 V CA 0.348 62.623 62.300 -0.041 0.000 1.115 291 V CB 1.015 32.848 31.823 0.017 0.000 0.934 291 V HN 0.981 nan 8.190 nan 0.000 0.485 292 Q N 7.242 127.074 119.800 0.054 0.000 2.320 292 Q HA 0.355 4.689 4.340 -0.011 0.000 0.268 292 Q C -2.510 173.586 176.000 0.160 0.000 1.023 292 Q CA -1.890 53.996 55.803 0.140 0.000 0.744 292 Q CB 2.280 31.177 28.738 0.266 0.000 1.246 292 Q HN 0.542 nan 8.270 nan 0.000 0.462 293 P HA -0.029 nan 4.420 nan 0.000 0.259 293 P C 0.304 177.684 177.300 0.133 0.000 1.635 293 P CA 0.321 63.494 63.100 0.121 0.000 1.199 293 P CB 0.273 32.035 31.700 0.103 0.000 1.850 294 M N 1.583 121.254 119.600 0.117 0.000 2.080 294 M HA -0.205 4.268 4.480 -0.011 0.000 0.260 294 M C 2.015 178.351 176.300 0.060 0.000 1.068 294 M CA 2.012 57.340 55.300 0.047 0.000 1.109 294 M CB -0.828 31.744 32.600 -0.046 0.000 1.342 294 M HN 0.180 nan 8.290 nan 0.000 0.405 295 Y N 1.724 122.024 120.300 -0.001 0.000 2.053 295 Y HA -0.343 4.200 4.550 -0.011 0.000 0.277 295 Y C 1.919 177.832 175.900 0.022 0.000 1.159 295 Y CA 2.217 60.320 58.100 0.006 0.000 1.125 295 Y CB -0.313 38.153 38.460 0.009 0.000 0.969 295 Y HN 0.264 nan 8.280 nan 0.000 0.492 296 D N 0.369 120.937 120.400 0.281 0.000 2.116 296 D HA -0.249 4.385 4.640 -0.011 0.000 0.193 296 D C 2.270 178.612 176.300 0.070 0.000 0.998 296 D CA 2.153 56.264 54.000 0.186 0.000 0.836 296 D CB -0.614 40.278 40.800 0.154 0.000 0.951 296 D HN 0.478 nan 8.370 nan 0.000 0.449 297 I N 0.969 121.577 120.570 0.064 0.000 2.091 297 I HA -0.246 3.918 4.170 -0.011 0.000 0.239 297 I C 2.635 178.753 176.117 0.002 0.000 1.061 297 I CA 1.701 63.031 61.300 0.050 0.000 1.317 297 I CB -0.829 37.217 38.000 0.077 0.000 1.031 297 I HN 0.069 nan 8.210 nan 0.000 0.401 298 G N 0.309 109.075 108.800 -0.055 0.000 2.469 298 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.219 298 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.219 298 G C 1.830 176.660 174.900 -0.117 0.000 1.150 298 G CA 1.031 46.069 45.100 -0.103 0.000 0.763 298 G HN 0.532 nan 8.290 nan 0.000 0.561 299 A N 0.154 122.877 122.820 -0.161 0.000 1.845 299 A HA 0.053 4.366 4.320 -0.011 0.000 0.215 299 A C 2.641 180.231 177.584 0.010 0.000 1.195 299 A CA 2.105 54.089 52.037 -0.090 0.000 0.616 299 A CB -0.839 18.120 19.000 -0.068 0.000 0.832 299 A HN 0.314 nan 8.150 nan 0.000 0.443 300 V N 0.142 120.074 119.914 0.030 0.000 2.287 300 V HA -0.280 3.833 4.120 -0.011 0.000 0.248 300 V C 3.056 179.172 176.094 0.037 0.000 1.053 300 V CA 2.057 64.385 62.300 0.048 0.000 1.027 300 V CB -1.516 30.339 31.823 0.053 0.000 0.646 300 V HN 0.626 nan 8.190 nan 0.000 0.447 301 A N -0.636 122.201 122.820 0.029 0.000 1.948 301 A HA -0.314 3.999 4.320 -0.011 0.000 0.220 301 A C 2.174 179.765 177.584 0.011 0.000 1.177 301 A CA 2.654 54.713 52.037 0.036 0.000 0.636 301 A CB -0.542 18.475 19.000 0.028 0.000 0.815 301 A HN 0.488 nan 8.150 nan 0.000 0.449 302 M N -0.836 118.739 119.600 -0.042 0.000 2.123 302 M HA -0.014 4.459 4.480 -0.011 0.000 0.263 302 M C 2.095 178.287 176.300 -0.179 0.000 1.069 302 M CA 2.022 57.237 55.300 -0.143 0.000 1.133 302 M CB -0.373 32.078 32.600 -0.249 0.000 1.356 302 M HN 0.392 nan 8.290 nan 0.000 0.415 303 R N -0.273 120.195 120.500 -0.054 0.000 2.096 303 R HA -0.135 4.198 4.340 -0.011 0.000 0.235 303 R C 1.895 178.196 176.300 0.002 0.000 1.127 303 R CA 1.482 57.619 56.100 0.061 0.000 0.968 303 R CB -0.768 29.625 30.300 0.154 0.000 0.861 303 R HN 0.406 nan 8.270 nan 0.000 0.440 304 L N 0.211 121.435 121.223 0.001 0.000 1.970 304 L HA -0.117 4.216 4.340 -0.011 0.000 0.212 304 L C 2.074 178.975 176.870 0.051 0.000 1.071 304 L CA 1.699 56.532 54.840 -0.011 0.000 0.751 304 L CB -0.818 41.302 42.059 0.101 0.000 0.889 304 L HN 0.344 nan 8.230 nan 0.000 0.432 305 L N -1.191 120.104 121.223 0.119 0.000 2.043 305 L HA -0.247 4.087 4.340 -0.011 0.000 0.212 305 L C 2.341 179.263 176.870 0.087 0.000 1.075 305 L CA 2.358 57.287 54.840 0.149 0.000 0.752 305 L CB -0.828 41.259 42.059 0.047 0.000 0.891 305 L HN 0.354 nan 8.230 nan 0.000 0.432 306 T N -0.627 113.941 114.554 0.024 0.000 2.643 306 T HA -0.227 4.117 4.350 -0.011 0.000 0.264 306 T C 1.893 176.619 174.700 0.043 0.000 1.045 306 T CA 1.811 63.948 62.100 0.061 0.000 1.155 306 T CB -0.167 68.769 68.868 0.112 0.000 0.863 306 T HN 0.313 nan 8.240 nan 0.000 0.420 307 K N -0.059 120.321 120.400 -0.034 0.000 2.020 307 K HA -0.154 4.159 4.320 -0.011 0.000 0.212 307 K C 2.215 178.752 176.600 -0.106 0.000 1.050 307 K CA 1.764 57.983 56.287 -0.114 0.000 0.929 307 K CB -0.386 31.959 32.500 -0.258 0.000 0.714 307 K HN 0.360 nan 8.250 nan 0.000 0.443 308 Y N 0.618 120.930 120.300 0.020 0.000 2.128 308 Y HA -0.152 4.391 4.550 -0.011 0.000 0.284 308 Y C 2.239 178.139 175.900 0.001 0.000 1.154 308 Y CA 1.212 59.317 58.100 0.009 0.000 1.149 308 Y CB -0.406 38.056 38.460 0.003 0.000 0.976 308 Y HN 0.041 nan 8.280 nan 0.000 0.505 309 M N -0.416 119.270 119.600 0.144 0.000 2.629 309 M HA -0.193 4.281 4.480 -0.011 0.000 0.257 309 M C 1.175 177.504 176.300 0.049 0.000 1.071 309 M CA 1.126 56.463 55.300 0.062 0.000 1.077 309 M CB -0.218 32.383 32.600 0.002 0.000 1.423 309 M HN 0.274 nan 8.290 nan 0.000 0.508 310 N N -0.095 118.639 118.700 0.056 0.000 2.184 310 N HA 0.011 4.744 4.740 -0.011 0.000 0.206 310 N C 0.013 175.547 175.510 0.039 0.000 1.151 310 N CA 0.242 53.318 53.050 0.045 0.000 0.878 310 N CB 0.632 39.148 38.487 0.047 0.000 1.014 310 N HN 0.048 nan 8.380 nan 0.000 0.512 311 K N 0.483 120.915 120.400 0.053 0.000 3.467 311 K HA -0.148 4.165 4.320 -0.011 0.000 0.309 311 K C -0.465 176.156 176.600 0.034 0.000 1.350 311 K CA 0.647 56.968 56.287 0.056 0.000 0.934 311 K CB -1.687 30.839 32.500 0.043 0.000 1.312 311 K HN 0.479 nan 8.250 nan 0.000 0.461 312 E N 1.005 121.208 120.200 0.004 0.000 2.392 312 E HA 0.137 4.481 4.350 -0.011 0.000 0.259 312 E C 0.600 177.172 176.600 -0.046 0.000 1.108 312 E CA 0.241 56.627 56.400 -0.023 0.000 0.916 312 E CB 0.533 30.209 29.700 -0.041 0.000 0.989 312 E HN 0.270 nan 8.360 nan 0.000 0.432 313 T N -1.703 112.832 114.554 -0.033 0.000 2.913 313 T HA 0.291 4.635 4.350 -0.011 0.000 0.297 313 T C -0.057 174.596 174.700 -0.078 0.000 1.029 313 T CA -0.852 61.231 62.100 -0.027 0.000 1.104 313 T CB 0.697 69.562 68.868 -0.005 0.000 0.964 313 T HN 0.109 nan 8.240 nan 0.000 0.532 314 V N 3.824 123.697 119.914 -0.069 0.000 2.385 314 V HA 0.214 4.327 4.120 -0.011 0.000 0.277 314 V C 0.416 176.506 176.094 -0.006 0.000 1.012 314 V CA -0.874 61.366 62.300 -0.100 0.000 0.832 314 V CB 1.121 32.795 31.823 -0.248 0.000 1.028 314 V HN 1.099 nan 8.190 nan 0.000 0.436 315 D N 2.006 122.403 120.400 -0.006 0.000 2.494 315 D HA 0.043 4.676 4.640 -0.011 0.000 0.249 315 D C 0.314 176.630 176.300 0.026 0.000 1.223 315 D CA 0.269 54.278 54.000 0.015 0.000 0.865 315 D CB 0.724 41.530 40.800 0.009 0.000 0.974 315 D HN 0.363 nan 8.370 nan 0.000 0.491 316 S N -0.425 115.299 115.700 0.040 0.000 2.284 316 S HA 0.040 4.503 4.470 -0.011 0.000 0.220 316 S C 0.305 174.955 174.600 0.083 0.000 0.692 316 S CA -0.071 58.160 58.200 0.053 0.000 0.895 316 S CB -0.476 62.746 63.200 0.037 0.000 1.346 316 S HN 0.234 nan 8.310 nan 0.000 0.391 317 S N 2.976 118.748 115.700 0.121 0.000 2.603 317 S HA 0.294 4.758 4.470 -0.011 0.000 0.220 317 S C 0.531 175.209 174.600 0.130 0.000 0.967 317 S CA 0.022 58.331 58.200 0.181 0.000 0.920 317 S CB -0.195 63.123 63.200 0.198 0.000 0.773 317 S HN 0.597 nan 8.310 nan 0.000 0.529 318 I N 2.835 123.460 120.570 0.092 0.000 2.563 318 I HA 0.399 4.563 4.170 -0.011 0.000 0.276 318 I C -0.344 175.810 176.117 0.062 0.000 1.074 318 I CA -0.582 60.764 61.300 0.076 0.000 1.124 318 I CB 1.259 39.297 38.000 0.065 0.000 1.225 318 I HN 0.020 nan 8.210 nan 0.000 0.482 319 V N 5.601 125.554 119.914 0.064 0.000 3.170 319 V HA 0.406 4.520 4.120 -0.011 0.000 0.309 319 V C 0.221 176.337 176.094 0.037 0.000 1.071 319 V CA -0.466 61.864 62.300 0.049 0.000 1.063 319 V CB 1.713 33.568 31.823 0.053 0.000 1.123 319 V HN 0.691 nan 8.190 nan 0.000 0.464 320 Q N 1.744 121.559 119.800 0.025 0.000 3.068 320 Q HA 0.281 4.614 4.340 -0.011 0.000 0.209 320 Q C -1.690 174.315 176.000 0.009 0.000 0.802 320 Q CA -0.449 55.358 55.803 0.007 0.000 0.848 320 Q CB 1.177 29.915 28.738 0.000 0.000 1.459 320 Q HN 0.543 nan 8.270 nan 0.000 0.455 321 L N 4.104 125.338 121.223 0.018 0.000 2.461 321 L HA 0.323 4.657 4.340 -0.011 0.000 0.272 321 L C -1.732 175.149 176.870 0.019 0.000 1.197 321 L CA -0.729 54.126 54.840 0.025 0.000 0.836 321 L CB -0.057 42.031 42.059 0.048 0.000 1.105 321 L HN 0.478 nan 8.230 nan 0.000 0.477 322 P HA 0.180 nan 4.420 nan 0.000 0.274 322 P C -0.893 176.387 177.300 -0.033 0.000 1.231 322 P CA -0.074 62.983 63.100 -0.072 0.000 0.790 322 P CB 0.890 32.535 31.700 -0.092 0.000 0.951 323 H N 0.856 119.909 119.070 -0.027 0.000 2.824 323 H HA 0.797 5.344 4.556 -0.015 0.000 0.345 323 H C -0.140 175.172 175.328 -0.028 0.000 1.252 323 H CA -0.955 55.072 56.048 -0.035 0.000 1.246 323 H CB 2.151 31.876 29.762 -0.061 0.000 1.908 323 H HN 0.573 nan 8.280 nan 0.000 0.601 324 R N -0.264 120.318 120.500 0.137 0.000 2.756 324 R HA 0.484 4.817 4.340 -0.011 0.000 0.273 324 R C -1.779 174.586 176.300 0.108 0.000 1.030 324 R CA -0.920 55.236 56.100 0.093 0.000 0.887 324 R CB 1.004 31.326 30.300 0.036 0.000 1.274 324 R HN 0.354 nan 8.270 nan 0.000 0.461 325 I N 1.551 122.199 120.570 0.131 0.000 2.420 325 I HA 0.293 4.457 4.170 -0.011 0.000 0.282 325 I C -0.558 175.657 176.117 0.164 0.000 1.019 325 I CA -0.712 60.636 61.300 0.081 0.000 1.130 325 I CB 1.024 39.081 38.000 0.096 0.000 1.262 325 I HN 0.720 nan 8.210 nan 0.000 0.454 326 E N 5.697 125.925 120.200 0.048 0.000 2.223 326 E HA 0.356 4.700 4.350 -0.011 0.000 0.282 326 E C -1.440 175.199 176.600 0.064 0.000 1.046 326 E CA 0.031 56.498 56.400 0.112 0.000 0.857 326 E CB 0.433 30.163 29.700 0.050 0.000 1.055 326 E HN 0.182 nan 8.360 nan 0.000 0.409 327 F N 5.027 124.983 119.950 0.010 0.000 2.415 327 F HA 0.464 4.995 4.527 0.007 0.000 0.348 327 F C 0.976 176.785 175.800 0.015 0.000 1.119 327 F CA -0.584 57.424 58.000 0.013 0.000 1.069 327 F CB 0.909 39.915 39.000 0.010 0.000 1.124 327 F HN 0.379 nan 8.300 nan 0.000 0.472 328 R N 1.596 122.185 120.500 0.148 0.000 3.006 328 R HA 0.357 4.690 4.340 -0.011 0.000 0.150 328 R C 0.637 176.999 176.300 0.104 0.000 1.285 328 R CA -0.446 55.716 56.100 0.103 0.000 0.813 328 R CB -0.287 30.047 30.300 0.057 0.000 1.582 328 R HN 0.349 nan 8.270 nan 0.000 0.441 329 Q N 0.678 120.521 119.800 0.072 0.000 2.396 329 Q HA 0.084 4.418 4.340 -0.011 0.000 0.209 329 Q C 1.591 177.629 176.000 0.062 0.000 0.906 329 Q CA 0.879 56.723 55.803 0.069 0.000 0.927 329 Q CB 0.130 28.902 28.738 0.056 0.000 1.069 329 Q HN 0.644 nan 8.270 nan 0.000 0.523 330 S N -0.698 115.031 115.700 0.049 0.000 2.469 330 S HA -0.078 4.386 4.470 -0.011 0.000 0.238 330 S C 1.087 175.713 174.600 0.043 0.000 0.998 330 S CA 0.891 59.114 58.200 0.039 0.000 0.957 330 S CB -0.565 62.647 63.200 0.020 0.000 0.764 330 S HN 0.394 nan 8.310 nan 0.000 0.514 331 T N -1.997 112.591 114.554 0.057 0.000 2.910 331 T HA 0.708 5.051 4.350 -0.011 0.000 0.287 331 T C -0.822 173.943 174.700 0.109 0.000 1.050 331 T CA -1.064 61.077 62.100 0.069 0.000 1.011 331 T CB 2.092 70.990 68.868 0.050 0.000 1.195 331 T HN 0.163 nan 8.240 nan 0.000 0.540 332 K N 0.000 120.467 120.400 0.111 0.000 2.780 332 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 332 K CA 0.000 56.354 56.287 0.111 0.000 0.838 332 K CB 0.000 32.563 32.500 0.106 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543