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 2oen_1_G DATA FIRST_RESID 58 DATA SEQUENCE KKTTTVGVII PDISNIFYAE LARGIEDIAT MYKYNIILSN SDQNQDKELH DATA SEQUENCE LLNNMLGKQV DGIIFMSGNV TEEHVEELKK SPVPVVLAAS IESTNQIPSV DATA SEQUENCE TIDYEQAAFD AVQSLIDSGH KNIAFVSGTL EEPINHAKKV KGYKRALTES DATA SEQUENCE GLPVRDSYIV EGDYTYDSGI EAVEKLLEED EKPTAIFVGT DEMALGVIHG DATA SEQUENCE AQDRGLNVPN DLEIIGFDNT RLSTMVRPQL TSVVQPMYDI GAVAMRLLTK DATA SEQUENCE YMNKETVDSS IVQLPHRIEF RQSTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.582 176.600 -0.031 0.000 0.988 58 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 58 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 59 K N 1.614 121.994 120.400 -0.033 0.000 2.440 59 K HA 0.002 4.322 4.320 -0.000 0.000 0.275 59 K C 0.331 176.874 176.600 -0.095 0.000 1.082 59 K CA 1.020 57.273 56.287 -0.057 0.000 1.135 59 K CB -0.012 32.459 32.500 -0.047 0.000 0.864 59 K HN 0.586 nan 8.250 nan 0.000 0.479 60 T N -1.510 112.973 114.554 -0.117 0.000 3.107 60 T HA -0.061 4.289 4.350 -0.000 0.000 0.249 60 T C 0.860 175.433 174.700 -0.211 0.000 1.096 60 T CA 0.105 62.128 62.100 -0.129 0.000 1.012 60 T CB -0.467 68.349 68.868 -0.086 0.000 0.977 60 T HN 0.812 nan 8.240 nan 0.000 0.527 61 T N -0.437 113.876 114.554 -0.401 0.000 4.194 61 T HA -0.184 4.166 4.350 -0.000 0.000 0.339 61 T C -0.119 174.299 174.700 -0.470 0.000 0.757 61 T CA 0.960 62.624 62.100 -0.726 0.000 1.931 61 T CB -2.947 65.688 68.868 -0.388 0.000 1.886 61 T HN 0.640 nan 8.240 nan 0.000 0.878 62 T N 0.823 115.202 114.554 -0.291 0.000 3.011 62 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 62 T C -0.139 174.579 174.700 0.030 0.000 0.997 62 T CA -0.395 61.668 62.100 -0.061 0.000 1.007 62 T CB 1.956 70.795 68.868 -0.049 0.000 1.017 62 T HN 0.859 nan 8.240 nan 0.000 0.443 63 V N 1.440 121.440 119.914 0.143 0.000 2.334 63 V HA 0.830 4.949 4.120 -0.000 0.000 0.281 63 V C 0.937 177.081 176.094 0.084 0.000 1.016 63 V CA -0.889 61.501 62.300 0.151 0.000 0.832 63 V CB 0.862 32.817 31.823 0.220 0.000 0.999 63 V HN 1.000 nan 8.190 nan 0.000 0.439 64 G N 2.471 111.304 108.800 0.055 0.000 2.651 64 G HA2 0.573 4.533 3.960 -0.000 0.000 0.260 64 G HA3 0.573 4.533 3.960 -0.000 0.000 0.260 64 G C -0.396 174.528 174.900 0.041 0.000 1.216 64 G CA 0.144 45.266 45.100 0.035 0.000 0.913 64 G HN 1.782 nan 8.290 nan 0.000 0.535 65 V N -0.968 118.963 119.914 0.029 0.000 2.950 65 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 65 V C -1.322 174.774 176.094 0.004 0.000 1.297 65 V CA -0.979 61.335 62.300 0.023 0.000 0.962 65 V CB 1.632 33.453 31.823 -0.003 0.000 1.081 65 V HN 0.686 nan 8.190 nan 0.000 0.432 66 I N 6.800 127.369 120.570 -0.000 0.000 2.464 66 I HA 0.527 4.697 4.170 -0.000 0.000 0.277 66 I C -0.432 175.535 176.117 -0.249 0.000 1.040 66 I CA -0.406 60.866 61.300 -0.047 0.000 1.153 66 I CB 1.357 39.449 38.000 0.153 0.000 1.274 66 I HN 0.715 nan 8.210 nan 0.000 0.469 67 I N 7.814 128.242 120.570 -0.236 0.000 2.493 67 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 67 I C -1.801 174.069 176.117 -0.412 0.000 0.998 67 I CA -2.337 58.750 61.300 -0.356 0.000 1.137 67 I CB 2.353 40.203 38.000 -0.250 0.000 1.310 67 I HN 0.255 nan 8.210 nan 0.000 0.445 68 P HA -0.179 nan 4.420 nan 0.000 0.206 68 P C -0.918 176.155 177.300 -0.378 0.000 1.142 68 P CA 1.443 64.213 63.100 -0.550 0.000 0.946 68 P CB 0.114 31.299 31.700 -0.858 0.000 0.777 69 D N -1.961 118.187 120.400 -0.420 0.000 2.736 69 D HA 0.205 4.845 4.640 -0.000 0.000 0.243 69 D C -0.576 175.656 176.300 -0.114 0.000 1.304 69 D CA -0.531 53.355 54.000 -0.190 0.000 0.934 69 D CB 0.269 41.003 40.800 -0.110 0.000 1.382 69 D HN -0.161 nan 8.370 nan 0.000 0.571 70 I N 1.694 122.225 120.570 -0.066 0.000 3.784 70 I HA 0.286 4.456 4.170 -0.000 0.000 0.314 70 I C 0.921 177.052 176.117 0.024 0.000 1.401 70 I CA -0.007 61.293 61.300 0.001 0.000 1.254 70 I CB -0.368 37.629 38.000 -0.006 0.000 1.165 70 I HN 0.134 nan 8.210 nan 0.000 0.420 71 S N -0.236 115.481 115.700 0.029 0.000 2.499 71 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 71 S C 1.041 175.679 174.600 0.064 0.000 1.050 71 S CA -0.098 58.123 58.200 0.035 0.000 0.928 71 S CB -0.207 63.008 63.200 0.025 0.000 0.803 71 S HN 0.616 nan 8.310 nan 0.000 0.506 72 N N 2.489 121.247 118.700 0.098 0.000 2.434 72 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 72 N C 1.159 176.754 175.510 0.141 0.000 1.256 72 N CA -0.070 53.071 53.050 0.151 0.000 0.914 72 N CB 0.533 39.195 38.487 0.292 0.000 1.088 72 N HN 0.260 nan 8.380 nan 0.000 0.478 73 I N 4.004 124.636 120.570 0.104 0.000 2.113 73 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 73 I C 2.158 178.348 176.117 0.121 0.000 1.064 73 I CA 1.337 62.690 61.300 0.088 0.000 1.320 73 I CB -0.836 37.197 38.000 0.055 0.000 1.028 73 I HN 0.526 nan 8.210 nan 0.000 0.406 74 F N 1.159 121.026 119.950 -0.139 0.000 2.021 74 F HA -0.420 4.107 4.527 -0.000 0.000 0.297 74 F C 2.584 178.215 175.800 -0.282 0.000 1.152 74 F CA 1.898 59.720 58.000 -0.296 0.000 1.201 74 F CB -0.472 38.203 39.000 -0.541 0.000 0.951 74 F HN 0.040 nan 8.300 nan 0.000 0.504 75 Y N 0.883 121.216 120.300 0.054 0.000 2.315 75 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 75 Y C 2.470 178.367 175.900 -0.006 0.000 1.154 75 Y CA 0.779 58.809 58.100 -0.116 0.000 1.229 75 Y CB -1.452 36.846 38.460 -0.269 0.000 0.980 75 Y HN 0.265 nan 8.280 nan 0.000 0.540 76 A N 0.626 123.538 122.820 0.154 0.000 1.827 76 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 76 A C 2.002 179.642 177.584 0.093 0.000 1.212 76 A CA 1.805 53.903 52.037 0.102 0.000 0.624 76 A CB -0.959 18.093 19.000 0.086 0.000 0.853 76 A HN 0.470 nan 8.150 nan 0.000 0.450 77 E N -0.510 119.753 120.200 0.105 0.000 2.483 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.205 77 E C 1.635 178.296 176.600 0.100 0.000 1.075 77 E CA 0.506 56.979 56.400 0.122 0.000 0.889 77 E CB -0.342 29.435 29.700 0.129 0.000 0.816 77 E HN 0.588 nan 8.360 nan 0.000 0.567 78 L N -0.340 120.935 121.223 0.086 0.000 2.209 78 L HA -0.041 4.298 4.340 -0.000 0.000 0.207 78 L C 2.311 179.155 176.870 -0.044 0.000 1.094 78 L CA 0.451 55.316 54.840 0.042 0.000 0.790 78 L CB -0.167 41.958 42.059 0.109 0.000 0.932 78 L HN 0.107 nan 8.230 nan 0.000 0.447 79 A N 0.332 123.142 122.820 -0.017 0.000 1.829 79 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 79 A C 2.161 179.672 177.584 -0.123 0.000 1.207 79 A CA 2.074 54.081 52.037 -0.048 0.000 0.622 79 A CB -0.738 18.254 19.000 -0.013 0.000 0.846 79 A HN 0.326 nan 8.150 nan 0.000 0.447 80 R N -0.535 119.913 120.500 -0.087 0.000 2.224 80 R HA -0.234 4.106 4.340 -0.000 0.000 0.251 80 R C 2.091 178.059 176.300 -0.554 0.000 1.123 80 R CA 2.674 58.703 56.100 -0.117 0.000 0.944 80 R CB -1.529 28.838 30.300 0.113 0.000 0.910 80 R HN 0.552 nan 8.270 nan 0.000 0.440 81 G N 0.567 108.903 108.800 -0.774 0.000 2.672 81 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 81 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 81 G C 1.415 175.959 174.900 -0.593 0.000 1.238 81 G CA 1.517 45.975 45.100 -1.070 0.000 0.791 81 G HN 0.310 nan 8.290 nan 0.000 0.606 82 I N 0.977 121.362 120.570 -0.309 0.000 2.090 82 I HA -0.114 4.056 4.170 -0.000 0.000 0.236 82 I C 2.593 178.613 176.117 -0.162 0.000 1.064 82 I CA 1.814 63.002 61.300 -0.187 0.000 1.324 82 I CB -1.449 36.489 38.000 -0.103 0.000 1.044 82 I HN 0.296 nan 8.210 nan 0.000 0.399 83 E N 2.192 122.317 120.200 -0.124 0.000 2.095 83 E HA -0.300 4.050 4.350 -0.000 0.000 0.212 83 E C 1.639 178.191 176.600 -0.080 0.000 1.044 83 E CA 2.397 58.754 56.400 -0.073 0.000 0.857 83 E CB -0.433 29.239 29.700 -0.047 0.000 0.764 83 E HN 0.414 nan 8.360 nan 0.000 0.462 84 D N -0.999 119.334 120.400 -0.111 0.000 2.221 84 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 84 D C 1.559 177.804 176.300 -0.092 0.000 0.982 84 D CA 0.967 54.929 54.000 -0.063 0.000 0.857 84 D CB -0.046 40.762 40.800 0.013 0.000 0.934 84 D HN 0.265 nan 8.370 nan 0.000 0.475 85 I N 0.099 120.564 120.570 -0.176 0.000 2.729 85 I HA 0.125 4.294 4.170 -0.000 0.000 0.256 85 I C 2.162 178.117 176.117 -0.270 0.000 1.115 85 I CA 0.074 61.206 61.300 -0.281 0.000 1.446 85 I CB -1.082 36.713 38.000 -0.342 0.000 1.176 85 I HN -0.137 nan 8.210 nan 0.000 0.446 86 A N -0.227 122.489 122.820 -0.172 0.000 2.234 86 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 86 A C 2.170 179.753 177.584 -0.001 0.000 1.167 86 A CA 2.143 54.123 52.037 -0.095 0.000 0.698 86 A CB -0.918 18.063 19.000 -0.033 0.000 0.779 86 A HN 0.451 nan 8.150 nan 0.000 0.475 87 T N -1.276 113.269 114.554 -0.015 0.000 2.953 87 T HA 0.032 4.382 4.350 -0.000 0.000 0.247 87 T C 1.915 176.654 174.700 0.064 0.000 1.029 87 T CA 0.904 63.028 62.100 0.039 0.000 1.144 87 T CB -0.242 68.639 68.868 0.023 0.000 0.870 87 T HN 0.457 nan 8.240 nan 0.000 0.446 88 M N 0.666 120.273 119.600 0.013 0.000 2.088 88 M HA -0.142 4.338 4.480 -0.000 0.000 0.256 88 M C 0.575 177.041 176.300 0.277 0.000 1.071 88 M CA 1.862 57.206 55.300 0.073 0.000 1.097 88 M CB -0.231 32.315 32.600 -0.089 0.000 1.315 88 M HN 0.345 nan 8.290 nan 0.000 0.406 89 Y N 1.436 121.720 120.300 -0.027 0.000 2.881 89 Y HA 0.101 4.651 4.550 -0.000 0.000 0.369 89 Y C 0.217 176.128 175.900 0.019 0.000 1.066 89 Y CA -0.810 57.258 58.100 -0.054 0.000 1.616 89 Y CB -0.734 37.617 38.460 -0.181 0.000 1.436 89 Y HN 0.329 nan 8.280 nan 0.000 0.505 90 K N -1.233 119.318 120.400 0.252 0.000 3.772 90 K HA -0.271 4.049 4.320 -0.000 0.000 0.274 90 K C -1.749 175.120 176.600 0.448 0.000 0.815 90 K CA 1.031 57.480 56.287 0.270 0.000 0.642 90 K CB -1.971 30.651 32.500 0.204 0.000 1.709 90 K HN 0.259 nan 8.250 nan 0.000 0.438 91 Y N 0.529 120.868 120.300 0.065 0.000 2.391 91 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 91 Y C 0.068 175.985 175.900 0.030 0.000 0.965 91 Y CA -2.126 56.002 58.100 0.047 0.000 1.067 91 Y CB 1.728 40.221 38.460 0.056 0.000 1.199 91 Y HN 0.232 nan 8.280 nan 0.000 0.450 92 N N 3.888 122.677 118.700 0.148 0.000 2.470 92 N HA 0.375 5.115 4.740 -0.000 0.000 0.268 92 N C -0.900 174.660 175.510 0.083 0.000 1.136 92 N CA -0.519 52.581 53.050 0.083 0.000 0.961 92 N CB 0.892 39.404 38.487 0.040 0.000 1.067 92 N HN 0.415 nan 8.380 nan 0.000 0.468 93 I N 0.230 120.838 120.570 0.063 0.000 2.325 93 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 93 I C -0.399 175.734 176.117 0.027 0.000 1.019 93 I CA -0.486 60.843 61.300 0.049 0.000 1.302 93 I CB 0.498 38.515 38.000 0.029 0.000 1.401 93 I HN 0.351 nan 8.210 nan 0.000 0.485 94 I N 7.181 127.765 120.570 0.024 0.000 2.241 94 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 94 I C 0.083 176.202 176.117 0.003 0.000 1.145 94 I CA -0.463 60.843 61.300 0.011 0.000 1.261 94 I CB 0.065 38.069 38.000 0.007 0.000 1.475 94 I HN 0.653 nan 8.210 nan 0.000 0.533 95 L N 5.067 126.289 121.223 -0.002 0.000 2.492 95 L HA 0.216 4.555 4.340 -0.000 0.000 0.280 95 L C 0.366 177.225 176.870 -0.017 0.000 1.240 95 L CA 1.000 55.832 54.840 -0.014 0.000 0.831 95 L CB 0.734 42.784 42.059 -0.016 0.000 1.100 95 L HN 0.571 nan 8.230 nan 0.000 0.505 96 S N 2.938 118.620 115.700 -0.030 0.000 2.550 96 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 96 S C -1.182 173.387 174.600 -0.051 0.000 1.110 96 S CA -0.865 57.318 58.200 -0.030 0.000 1.013 96 S CB 0.063 63.252 63.200 -0.018 0.000 1.152 96 S HN 0.784 nan 8.310 nan 0.000 0.450 97 N N 2.158 120.825 118.700 -0.055 0.000 2.468 97 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 97 N C 1.033 176.498 175.510 -0.075 0.000 1.199 97 N CA 0.248 53.248 53.050 -0.084 0.000 0.928 97 N CB 1.640 40.086 38.487 -0.069 0.000 1.059 97 N HN 0.622 nan 8.380 nan 0.000 0.467 98 S N 1.654 117.282 115.700 -0.121 0.000 2.503 98 S HA -0.048 4.422 4.470 -0.000 0.000 0.217 98 S C 0.165 174.718 174.600 -0.078 0.000 0.999 98 S CA 0.103 58.250 58.200 -0.089 0.000 0.914 98 S CB 0.075 63.187 63.200 -0.147 0.000 0.782 98 S HN 0.526 nan 8.310 nan 0.000 0.520 99 D N 1.809 122.142 120.400 -0.112 0.000 2.845 99 D HA -0.160 4.480 4.640 -0.000 0.000 0.229 99 D C -0.533 175.729 176.300 -0.062 0.000 1.170 99 D CA 1.134 55.084 54.000 -0.084 0.000 0.717 99 D CB -1.463 39.309 40.800 -0.047 0.000 1.073 99 D HN 0.655 nan 8.370 nan 0.000 0.424 100 Q N -1.066 118.689 119.800 -0.076 0.000 2.556 100 Q HA -0.244 4.095 4.340 -0.000 0.000 0.216 100 Q C -0.273 175.732 176.000 0.010 0.000 1.348 100 Q CA 0.998 56.783 55.803 -0.031 0.000 0.729 100 Q CB -0.918 27.794 28.738 -0.043 0.000 0.830 100 Q HN 0.547 nan 8.270 nan 0.000 0.308 101 N N 0.923 119.654 118.700 0.051 0.000 2.929 101 N HA 0.011 4.751 4.740 -0.000 0.000 0.245 101 N C 0.112 175.677 175.510 0.090 0.000 1.081 101 N CA -0.257 52.825 53.050 0.054 0.000 1.048 101 N CB 1.041 39.543 38.487 0.026 0.000 1.629 101 N HN 0.474 nan 8.380 nan 0.000 0.598 102 Q N 1.299 121.164 119.800 0.109 0.000 2.376 102 Q HA -0.121 4.219 4.340 -0.000 0.000 0.211 102 Q C 0.003 176.010 176.000 0.012 0.000 0.986 102 Q CA 1.978 57.847 55.803 0.109 0.000 0.886 102 Q CB 0.316 29.134 28.738 0.134 0.000 0.927 102 Q HN 0.572 nan 8.270 nan 0.000 0.457 103 D N -1.021 119.393 120.400 0.024 0.000 2.379 103 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 103 D C 1.420 177.752 176.300 0.054 0.000 1.006 103 D CA 0.166 54.175 54.000 0.015 0.000 0.893 103 D CB 0.153 40.952 40.800 -0.000 0.000 1.019 103 D HN 0.155 nan 8.370 nan 0.000 0.503 104 K N 1.389 121.821 120.400 0.054 0.000 2.097 104 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 104 K C 1.858 178.510 176.600 0.087 0.000 1.049 104 K CA 0.927 57.255 56.287 0.067 0.000 0.933 104 K CB 0.060 32.585 32.500 0.042 0.000 0.717 104 K HN 0.376 nan 8.250 nan 0.000 0.442 105 E N 0.866 121.123 120.200 0.095 0.000 2.013 105 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 105 E C 2.008 178.622 176.600 0.023 0.000 0.973 105 E CA 0.127 56.616 56.400 0.148 0.000 0.842 105 E CB -0.217 29.623 29.700 0.233 0.000 0.801 105 E HN -0.028 nan 8.360 nan 0.000 0.476 106 L N 1.288 122.447 121.223 -0.106 0.000 2.123 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.217 106 L C 2.430 179.272 176.870 -0.047 0.000 1.081 106 L CA 2.029 56.770 54.840 -0.164 0.000 0.772 106 L CB -1.455 40.481 42.059 -0.205 0.000 0.890 106 L HN 0.361 nan 8.230 nan 0.000 0.437 107 H N -0.505 118.524 119.070 -0.068 0.000 2.281 107 H HA -0.071 4.484 4.556 -0.000 0.000 0.310 107 H C 2.289 177.598 175.328 -0.032 0.000 1.052 107 H CA 1.486 57.506 56.048 -0.047 0.000 1.331 107 H CB -0.534 29.209 29.762 -0.032 0.000 1.419 107 H HN 0.079 nan 8.280 nan 0.000 0.518 108 L N -0.214 120.914 121.223 -0.160 0.000 2.251 108 L HA -0.345 3.995 4.340 -0.000 0.000 0.226 108 L C 2.626 179.366 176.870 -0.217 0.000 1.103 108 L CA 1.615 56.329 54.840 -0.209 0.000 0.827 108 L CB -0.699 41.350 42.059 -0.016 0.000 0.907 108 L HN 0.405 nan 8.230 nan 0.000 0.449 109 L N -0.608 120.530 121.223 -0.142 0.000 1.908 109 L HA -0.338 4.002 4.340 -0.000 0.000 0.227 109 L C 2.106 178.878 176.870 -0.163 0.000 1.087 109 L CA 1.945 56.715 54.840 -0.117 0.000 0.797 109 L CB -0.485 41.492 42.059 -0.137 0.000 0.893 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 N N -0.152 118.447 118.700 -0.169 0.000 2.006 110 N HA -0.358 4.382 4.740 -0.000 0.000 0.147 110 N C 1.204 176.631 175.510 -0.139 0.000 0.608 110 N CA 2.519 55.480 53.050 -0.149 0.000 0.854 110 N CB -1.032 37.358 38.487 -0.161 0.000 0.873 110 N HN 0.449 nan 8.380 nan 0.000 1.238 111 N N -0.591 117.986 118.700 -0.204 0.000 2.080 111 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 111 N C 1.611 177.070 175.510 -0.084 0.000 1.036 111 N CA 1.125 54.093 53.050 -0.138 0.000 0.846 111 N CB -0.355 38.032 38.487 -0.166 0.000 1.015 111 N HN 0.181 nan 8.380 nan 0.000 0.423 112 M N 0.580 120.133 119.600 -0.078 0.000 2.124 112 M HA -0.186 4.294 4.480 -0.000 0.000 0.253 112 M C 1.604 177.882 176.300 -0.037 0.000 1.077 112 M CA 1.516 56.791 55.300 -0.040 0.000 1.085 112 M CB -0.640 31.946 32.600 -0.024 0.000 1.320 112 M HN 0.165 nan 8.290 nan 0.000 0.404 113 L N -2.351 118.843 121.223 -0.049 0.000 2.027 113 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 113 L C 2.539 179.388 176.870 -0.036 0.000 1.074 113 L CA 1.363 56.179 54.840 -0.041 0.000 0.745 113 L CB -1.802 40.226 42.059 -0.050 0.000 0.898 113 L HN 0.461 nan 8.230 nan 0.000 0.433 114 G N 0.303 109.077 108.800 -0.043 0.000 2.453 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 114 G C 1.207 176.091 174.900 -0.026 0.000 1.201 114 G CA 0.269 45.350 45.100 -0.032 0.000 0.784 114 G HN 0.143 nan 8.290 nan 0.000 0.545 115 K N 1.987 122.370 120.400 -0.029 0.000 3.233 115 K HA 0.146 4.465 4.320 -0.000 0.000 0.283 115 K C 0.359 176.944 176.600 -0.025 0.000 1.209 115 K CA -0.230 56.042 56.287 -0.024 0.000 1.197 115 K CB -1.152 31.334 32.500 -0.023 0.000 1.431 115 K HN 0.392 nan 8.250 nan 0.000 0.326 116 Q N 0.261 120.046 119.800 -0.025 0.000 3.485 116 Q HA -0.177 4.163 4.340 -0.000 0.000 0.311 116 Q C -0.334 175.648 176.000 -0.029 0.000 1.507 116 Q CA 0.839 56.627 55.803 -0.025 0.000 0.824 116 Q CB -0.468 28.254 28.738 -0.026 0.000 1.130 116 Q HN 0.342 nan 8.270 nan 0.000 0.512 117 V N -0.078 119.824 119.914 -0.020 0.000 2.525 117 V HA 0.218 4.337 4.120 -0.000 0.000 0.299 117 V C 0.001 176.100 176.094 0.007 0.000 1.034 117 V CA -1.038 61.255 62.300 -0.013 0.000 0.863 117 V CB 2.025 33.852 31.823 0.007 0.000 0.999 117 V HN 0.587 nan 8.190 nan 0.000 0.423 118 D N 4.125 124.525 120.400 -0.000 0.000 2.413 118 D HA 0.364 5.003 4.640 -0.000 0.000 0.262 118 D C 0.860 177.235 176.300 0.126 0.000 1.254 118 D CA 1.675 55.704 54.000 0.049 0.000 0.942 118 D CB -0.013 40.797 40.800 0.016 0.000 0.937 118 D HN 1.315 nan 8.370 nan 0.000 0.508 119 G N -0.544 108.314 108.800 0.097 0.000 2.337 119 G HA2 0.393 4.353 3.960 -0.000 0.000 0.298 119 G HA3 0.393 4.353 3.960 -0.000 0.000 0.298 119 G C -1.770 173.173 174.900 0.072 0.000 1.335 119 G CA -1.010 44.147 45.100 0.094 0.000 0.875 119 G HN 0.108 nan 8.290 nan 0.000 0.579 120 I N 0.386 120.991 120.570 0.059 0.000 2.690 120 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 120 I C -0.674 175.488 176.117 0.074 0.000 1.313 120 I CA -0.459 60.878 61.300 0.063 0.000 1.070 120 I CB 2.058 40.088 38.000 0.051 0.000 1.323 120 I HN 0.396 nan 8.210 nan 0.000 0.432 121 I N 6.134 126.750 120.570 0.075 0.000 2.287 121 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 121 I C -0.390 175.792 176.117 0.109 0.000 1.069 121 I CA -0.320 61.025 61.300 0.074 0.000 1.237 121 I CB 0.504 38.526 38.000 0.037 0.000 1.418 121 I HN 0.381 nan 8.210 nan 0.000 0.481 122 F N 7.975 127.918 119.950 -0.012 0.000 2.399 122 F HA 0.708 5.234 4.527 -0.000 0.000 0.328 122 F C -0.438 175.357 175.800 -0.008 0.000 1.084 122 F CA -0.480 57.511 58.000 -0.015 0.000 1.053 122 F CB 1.251 40.244 39.000 -0.012 0.000 1.209 122 F HN 0.290 nan 8.300 nan 0.000 0.502 123 M N 4.460 123.411 119.600 -1.082 0.000 2.433 123 M HA 0.433 4.912 4.480 -0.000 0.000 0.290 123 M C -1.057 174.592 176.300 -1.084 0.000 1.173 123 M CA -0.564 54.269 55.300 -0.778 0.000 0.905 123 M CB 2.299 34.666 32.600 -0.388 0.000 1.692 123 M HN 0.662 nan 8.290 nan 0.000 0.462 124 S N 0.232 115.625 115.700 -0.511 0.000 2.615 124 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 124 S C 0.008 174.543 174.600 -0.109 0.000 1.161 124 S CA -0.099 57.929 58.200 -0.286 0.000 0.817 124 S CB 1.594 64.787 63.200 -0.013 0.000 1.131 124 S HN 0.898 nan 8.310 nan 0.000 0.467 125 G N 0.930 109.698 108.800 -0.054 0.000 3.284 125 G HA2 0.293 4.253 3.960 -0.000 0.000 0.236 125 G HA3 0.293 4.253 3.960 -0.000 0.000 0.236 125 G C 0.069 174.965 174.900 -0.006 0.000 1.158 125 G CA -0.181 44.920 45.100 0.001 0.000 0.774 125 G HN 0.817 nan 8.290 nan 0.000 0.545 126 N N -0.368 118.322 118.700 -0.016 0.000 3.560 126 N HA 0.039 4.779 4.740 -0.000 0.000 0.183 126 N C -1.175 174.287 175.510 -0.079 0.000 1.495 126 N CA -0.469 52.558 53.050 -0.038 0.000 0.793 126 N CB 0.923 39.389 38.487 -0.033 0.000 1.681 126 N HN -0.165 nan 8.380 nan 0.000 0.667 127 V N 2.469 122.369 119.914 -0.023 0.000 2.341 127 V HA 0.109 4.229 4.120 -0.000 0.000 0.248 127 V C 0.912 176.887 176.094 -0.198 0.000 1.107 127 V CA 0.323 62.614 62.300 -0.015 0.000 1.069 127 V CB 0.175 32.094 31.823 0.160 0.000 1.177 127 V HN 0.494 nan 8.190 nan 0.000 0.492 128 T N 4.444 118.623 114.554 -0.625 0.000 2.932 128 T HA 0.031 4.381 4.350 -0.000 0.000 0.312 128 T C 1.361 176.011 174.700 -0.083 0.000 1.071 128 T CA -0.136 61.694 62.100 -0.449 0.000 1.128 128 T CB 0.745 69.242 68.868 -0.619 0.000 0.984 128 T HN 0.839 nan 8.240 nan 0.000 0.549 129 E N 1.498 121.684 120.200 -0.023 0.000 2.160 129 E HA -0.299 4.051 4.350 -0.000 0.000 0.237 129 E C 2.027 178.664 176.600 0.061 0.000 1.069 129 E CA 2.219 58.633 56.400 0.023 0.000 0.950 129 E CB -0.205 29.509 29.700 0.024 0.000 0.832 129 E HN 0.824 nan 8.360 nan 0.000 0.496 130 E N -0.103 120.157 120.200 0.101 0.000 2.013 130 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 130 E C 1.953 178.606 176.600 0.087 0.000 1.018 130 E CA 1.843 58.293 56.400 0.082 0.000 0.834 130 E CB -0.267 29.479 29.700 0.077 0.000 0.770 130 E HN 0.363 nan 8.360 nan 0.000 0.459 131 H N 0.071 119.100 119.070 -0.068 0.000 2.330 131 H HA -0.262 4.294 4.556 -0.000 0.000 0.278 131 H C 2.165 177.406 175.328 -0.146 0.000 1.141 131 H CA 2.374 58.344 56.048 -0.129 0.000 1.145 131 H CB -1.126 28.561 29.762 -0.125 0.000 1.363 131 H HN 0.117 nan 8.280 nan 0.000 0.468 132 V N 0.372 120.314 119.914 0.046 0.000 2.252 132 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 132 V C 2.373 178.447 176.094 -0.033 0.000 1.056 132 V CA 2.281 64.574 62.300 -0.012 0.000 1.022 132 V CB -0.647 31.177 31.823 0.001 0.000 0.641 132 V HN 0.511 nan 8.190 nan 0.000 0.445 133 E N 0.164 120.352 120.200 -0.020 0.000 2.035 133 E HA -0.342 4.008 4.350 -0.000 0.000 0.204 133 E C 2.211 178.779 176.600 -0.053 0.000 1.025 133 E CA 2.235 58.617 56.400 -0.029 0.000 0.835 133 E CB -0.135 29.554 29.700 -0.020 0.000 0.764 133 E HN 0.651 nan 8.360 nan 0.000 0.457 134 E N 0.507 120.661 120.200 -0.076 0.000 2.130 134 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 134 E C 2.076 178.613 176.600 -0.105 0.000 0.998 134 E CA 0.880 57.221 56.400 -0.097 0.000 0.806 134 E CB -0.177 29.441 29.700 -0.137 0.000 0.738 134 E HN 0.323 nan 8.360 nan 0.000 0.459 135 L N 0.235 121.386 121.223 -0.120 0.000 2.027 135 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 135 L C 2.191 179.012 176.870 -0.082 0.000 1.074 135 L CA 1.350 56.117 54.840 -0.123 0.000 0.745 135 L CB -0.257 41.718 42.059 -0.140 0.000 0.898 135 L HN 0.105 nan 8.230 nan 0.000 0.433 136 K N -0.194 120.170 120.400 -0.061 0.000 2.063 136 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 136 K C 2.133 178.707 176.600 -0.042 0.000 1.048 136 K CA 1.329 57.589 56.287 -0.044 0.000 0.928 136 K CB -0.017 32.466 32.500 -0.029 0.000 0.713 136 K HN 0.010 nan 8.250 nan 0.000 0.442 137 K N 1.064 121.438 120.400 -0.045 0.000 2.032 137 K HA -0.009 4.311 4.320 -0.000 0.000 0.209 137 K C 0.653 177.228 176.600 -0.041 0.000 1.048 137 K CA 0.710 56.974 56.287 -0.039 0.000 0.927 137 K CB -0.502 31.972 32.500 -0.042 0.000 0.712 137 K HN -0.094 nan 8.250 nan 0.000 0.441 138 S N 2.235 117.903 115.700 -0.055 0.000 3.631 138 S HA -0.055 4.415 4.470 -0.000 0.000 0.431 138 S C -1.872 172.706 174.600 -0.037 0.000 1.132 138 S CA -0.514 57.655 58.200 -0.052 0.000 1.188 138 S CB 0.092 63.251 63.200 -0.068 0.000 0.805 138 S HN 0.091 nan 8.310 nan 0.000 0.526 139 P HA -0.067 nan 4.420 nan 0.000 0.224 139 P C 0.007 177.303 177.300 -0.006 0.000 1.142 139 P CA 0.705 63.797 63.100 -0.014 0.000 0.778 139 P CB -0.032 31.660 31.700 -0.014 0.000 0.764 140 V N -5.917 113.990 119.914 -0.012 0.000 2.919 140 V HA 0.611 4.731 4.120 -0.000 0.000 0.316 140 V C -2.806 173.280 176.094 -0.013 0.000 1.077 140 V CA -3.419 58.882 62.300 0.001 0.000 0.977 140 V CB 1.258 33.084 31.823 0.005 0.000 1.039 140 V HN -0.325 nan 8.190 nan 0.000 0.441 141 P HA 0.395 nan 4.420 nan 0.000 0.276 141 P C -0.845 176.416 177.300 -0.065 0.000 1.235 141 P CA -0.033 63.031 63.100 -0.060 0.000 0.772 141 P CB 0.957 32.647 31.700 -0.017 0.000 0.871 142 V N 4.262 124.110 119.914 -0.110 0.000 2.555 142 V HA 0.338 4.458 4.120 -0.000 0.000 0.302 142 V C 0.243 176.288 176.094 -0.082 0.000 1.038 142 V CA -0.513 61.751 62.300 -0.060 0.000 0.887 142 V CB 2.360 34.149 31.823 -0.056 0.000 0.991 142 V HN 0.290 nan 8.190 nan 0.000 0.434 143 V N 6.241 126.147 119.914 -0.013 0.000 2.562 143 V HA 0.335 4.455 4.120 -0.000 0.000 0.274 143 V C 0.134 176.261 176.094 0.056 0.000 1.075 143 V CA -0.302 61.996 62.300 -0.004 0.000 1.204 143 V CB 0.094 31.922 31.823 0.008 0.000 1.478 143 V HN 0.758 nan 8.190 nan 0.000 0.622 144 L N 2.619 123.896 121.223 0.091 0.000 3.595 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.425 144 L C 0.587 177.514 176.870 0.094 0.000 1.139 144 L CA 1.787 56.707 54.840 0.134 0.000 0.733 144 L CB -0.573 41.559 42.059 0.122 0.000 1.061 144 L HN 0.619 nan 8.230 nan 0.000 0.766 145 A N 3.583 126.450 122.820 0.078 0.000 2.355 145 A HA 0.698 5.018 4.320 -0.000 0.000 0.317 145 A C 0.810 178.446 177.584 0.087 0.000 1.094 145 A CA 0.002 52.083 52.037 0.073 0.000 0.764 145 A CB 1.581 20.612 19.000 0.051 0.000 1.230 145 A HN 1.545 nan 8.150 nan 0.000 0.448 146 A N 1.425 124.331 122.820 0.144 0.000 2.714 146 A HA -0.073 4.247 4.320 -0.000 0.000 0.305 146 A C 0.669 178.326 177.584 0.122 0.000 1.520 146 A CA 1.630 53.804 52.037 0.227 0.000 0.879 146 A CB -2.216 16.965 19.000 0.302 0.000 0.976 146 A HN 1.482 nan 8.150 nan 0.000 0.487 147 S N -1.556 114.170 115.700 0.044 0.000 2.667 147 S HA 0.890 5.360 4.470 -0.000 0.000 0.292 147 S C -0.167 174.406 174.600 -0.046 0.000 1.126 147 S CA -0.041 58.145 58.200 -0.023 0.000 0.881 147 S CB 2.129 65.337 63.200 0.013 0.000 1.132 147 S HN 1.515 nan 8.310 nan 0.000 0.492 148 I N -0.063 120.465 120.570 -0.071 0.000 2.827 148 I HA 0.870 5.040 4.170 -0.000 0.000 0.298 148 I C -2.161 173.937 176.117 -0.032 0.000 1.235 148 I CA -0.827 60.437 61.300 -0.061 0.000 1.021 148 I CB 2.424 40.342 38.000 -0.136 0.000 1.259 148 I HN 0.695 nan 8.210 nan 0.000 0.427 149 E N 2.891 123.084 120.200 -0.012 0.000 2.367 149 E HA 0.299 4.649 4.350 -0.000 0.000 0.292 149 E C 0.321 176.921 176.600 -0.001 0.000 0.900 149 E CA -0.164 56.231 56.400 -0.008 0.000 0.807 149 E CB 1.450 31.151 29.700 0.002 0.000 1.337 149 E HN 0.831 nan 8.360 nan 0.000 0.394 150 S N 2.699 118.397 115.700 -0.004 0.000 2.642 150 S HA -0.466 4.004 4.470 -0.000 0.000 0.330 150 S C 1.899 176.506 174.600 0.011 0.000 1.309 150 S CA 2.774 60.977 58.200 0.004 0.000 1.141 150 S CB -2.154 61.050 63.200 0.005 0.000 1.210 150 S HN 1.101 nan 8.310 nan 0.000 0.440 151 T N -1.377 113.184 114.554 0.011 0.000 3.007 151 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 151 T C 0.978 175.689 174.700 0.018 0.000 1.107 151 T CA 1.266 63.374 62.100 0.014 0.000 1.118 151 T CB -0.882 67.992 68.868 0.010 0.000 0.889 151 T HN 0.529 nan 8.240 nan 0.000 0.506 152 N N 0.368 119.080 118.700 0.021 0.000 2.809 152 N HA -0.212 4.528 4.740 -0.000 0.000 0.244 152 N C 1.015 176.539 175.510 0.024 0.000 1.018 152 N CA 1.390 54.457 53.050 0.028 0.000 0.917 152 N CB -1.295 37.211 38.487 0.033 0.000 1.130 152 N HN 0.569 nan 8.380 nan 0.000 0.591 153 Q N -0.788 119.021 119.800 0.015 0.000 2.197 153 Q HA -0.104 4.236 4.340 -0.000 0.000 0.207 153 Q C 0.415 176.411 176.000 -0.006 0.000 0.984 153 Q CA 1.193 57.001 55.803 0.007 0.000 0.869 153 Q CB -0.191 28.548 28.738 0.002 0.000 0.906 153 Q HN 0.708 nan 8.270 nan 0.000 0.426 154 I N -2.302 118.262 120.570 -0.009 0.000 2.378 154 I HA 0.405 4.574 4.170 -0.000 0.000 0.291 154 I C -2.645 173.460 176.117 -0.021 0.000 0.992 154 I CA -3.571 57.708 61.300 -0.034 0.000 1.154 154 I CB 0.801 38.783 38.000 -0.030 0.000 1.315 154 I HN -0.297 nan 8.210 nan 0.000 0.448 155 P HA 0.030 nan 4.420 nan 0.000 0.272 155 P C -0.317 177.000 177.300 0.027 0.000 1.210 155 P CA 0.148 63.247 63.100 -0.001 0.000 0.789 155 P CB 0.373 32.035 31.700 -0.063 0.000 0.849 156 S N 0.442 116.179 115.700 0.062 0.000 2.428 156 S HA 0.267 4.736 4.470 -0.000 0.000 0.269 156 S C -1.339 173.314 174.600 0.088 0.000 1.026 156 S CA -0.652 57.591 58.200 0.071 0.000 1.019 156 S CB 0.111 63.351 63.200 0.066 0.000 1.191 156 S HN 0.066 nan 8.310 nan 0.000 0.429 157 V N 5.323 125.292 119.914 0.091 0.000 2.406 157 V HA 0.811 4.931 4.120 -0.000 0.000 0.272 157 V C 0.681 176.847 176.094 0.122 0.000 1.043 157 V CA 0.434 62.792 62.300 0.097 0.000 0.915 157 V CB 0.870 32.743 31.823 0.083 0.000 0.988 157 V HN 1.032 nan 8.190 nan 0.000 0.466 158 T N 3.068 117.708 114.554 0.144 0.000 2.661 158 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 158 T C -0.981 173.802 174.700 0.139 0.000 1.441 158 T CA -0.617 61.614 62.100 0.218 0.000 0.999 158 T CB 1.444 70.554 68.868 0.404 0.000 1.650 158 T HN 0.270 nan 8.240 nan 0.000 0.489 159 I N 0.856 121.432 120.570 0.011 0.000 2.947 159 I HA 0.488 4.658 4.170 -0.000 0.000 0.314 159 I C -0.499 175.483 176.117 -0.225 0.000 1.028 159 I CA -0.580 60.609 61.300 -0.185 0.000 1.077 159 I CB 1.800 39.597 38.000 -0.339 0.000 1.274 159 I HN 0.954 nan 8.210 nan 0.000 0.485 160 D N 3.423 123.732 120.400 -0.151 0.000 2.416 160 D HA 0.010 4.650 4.640 -0.000 0.000 0.240 160 D C 0.540 176.743 176.300 -0.162 0.000 1.250 160 D CA 0.256 54.224 54.000 -0.052 0.000 0.967 160 D CB -0.074 40.773 40.800 0.080 0.000 1.059 160 D HN 0.259 nan 8.370 nan 0.000 0.512 161 Y N 1.241 121.530 120.300 -0.019 0.000 2.421 161 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 161 Y C 2.204 178.170 175.900 0.110 0.000 1.136 161 Y CA 0.462 58.588 58.100 0.044 0.000 1.255 161 Y CB 0.052 38.520 38.460 0.013 0.000 0.991 161 Y HN 0.382 nan 8.280 nan 0.000 0.552 162 E N 0.336 120.669 120.200 0.221 0.000 2.004 162 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 162 E C 2.118 178.833 176.600 0.193 0.000 0.985 162 E CA 0.778 57.297 56.400 0.198 0.000 0.832 162 E CB -0.204 29.578 29.700 0.137 0.000 0.787 162 E HN 0.308 nan 8.360 nan 0.000 0.466 163 Q N 0.286 120.155 119.800 0.115 0.000 2.133 163 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 163 Q C 2.007 178.114 176.000 0.178 0.000 0.991 163 Q CA 1.742 57.587 55.803 0.071 0.000 0.867 163 Q CB -0.488 28.258 28.738 0.012 0.000 0.911 163 Q HN 0.340 nan 8.270 nan 0.000 0.417 164 A N 0.759 123.631 122.820 0.086 0.000 1.873 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 164 A C 2.342 180.008 177.584 0.137 0.000 1.193 164 A CA 2.495 54.542 52.037 0.017 0.000 0.629 164 A CB -0.984 17.786 19.000 -0.382 0.000 0.826 164 A HN 0.457 nan 8.150 nan 0.000 0.447 165 A N -0.907 122.089 122.820 0.294 0.000 1.884 165 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 165 A C 2.064 179.685 177.584 0.063 0.000 1.197 165 A CA 2.038 54.321 52.037 0.409 0.000 0.637 165 A CB -0.942 18.341 19.000 0.472 0.000 0.827 165 A HN 0.857 nan 8.150 nan 0.000 0.450 166 F N 1.669 121.597 119.950 -0.037 0.000 2.025 166 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 166 F C 2.007 177.711 175.800 -0.161 0.000 1.132 166 F CA 2.242 60.181 58.000 -0.101 0.000 1.191 166 F CB -0.735 38.251 39.000 -0.024 0.000 0.963 166 F HN 0.364 nan 8.300 nan 0.000 0.481 167 D N 0.714 121.417 120.400 0.505 0.000 2.160 167 D HA -0.317 4.323 4.640 -0.000 0.000 0.189 167 D C 2.325 178.623 176.300 -0.003 0.000 1.003 167 D CA 2.104 56.269 54.000 0.274 0.000 0.846 167 D CB -0.870 40.013 40.800 0.138 0.000 0.949 167 D HN 0.449 nan 8.370 nan 0.000 0.446 168 A N 1.053 123.780 122.820 -0.154 0.000 1.908 168 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 168 A C 2.674 180.051 177.584 -0.345 0.000 1.181 168 A CA 1.924 53.818 52.037 -0.239 0.000 0.627 168 A CB -0.858 18.014 19.000 -0.214 0.000 0.818 168 A HN 0.186 nan 8.150 nan 0.000 0.445 169 V N -0.036 119.530 119.914 -0.579 0.000 2.231 169 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 169 V C 2.691 178.615 176.094 -0.282 0.000 1.054 169 V CA 2.421 64.434 62.300 -0.477 0.000 1.015 169 V CB -1.150 30.381 31.823 -0.487 0.000 0.638 169 V HN 0.706 nan 8.190 nan 0.000 0.444 170 Q N 0.473 120.091 119.800 -0.304 0.000 2.230 170 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 170 Q C 1.953 177.916 176.000 -0.061 0.000 0.963 170 Q CA 1.704 57.381 55.803 -0.210 0.000 0.866 170 Q CB -0.446 28.128 28.738 -0.274 0.000 0.931 170 Q HN 0.539 nan 8.270 nan 0.000 0.452 171 S N -0.492 115.189 115.700 -0.031 0.000 2.763 171 S HA 0.276 4.746 4.470 -0.000 0.000 0.237 171 S C 0.721 175.363 174.600 0.071 0.000 0.966 171 S CA -0.188 58.039 58.200 0.046 0.000 1.017 171 S CB -0.183 63.063 63.200 0.078 0.000 0.780 171 S HN 0.492 nan 8.310 nan 0.000 0.476 172 L N -0.736 120.524 121.223 0.061 0.000 2.641 172 L HA 0.367 4.707 4.340 -0.000 0.000 0.207 172 L C 1.639 178.669 176.870 0.267 0.000 1.049 172 L CA 0.262 55.221 54.840 0.199 0.000 0.866 172 L CB -0.117 42.005 42.059 0.104 0.000 1.264 172 L HN 0.298 nan 8.230 nan 0.000 0.483 173 I N 1.107 121.757 120.570 0.133 0.000 2.248 173 I HA -0.358 3.812 4.170 -0.000 0.000 0.248 173 I C 1.525 177.676 176.117 0.057 0.000 1.107 173 I CA 1.599 62.968 61.300 0.115 0.000 1.373 173 I CB -0.228 37.772 38.000 0.000 0.000 1.055 173 I HN 0.393 nan 8.210 nan 0.000 0.418 174 D N -0.467 119.946 120.400 0.020 0.000 2.317 174 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 174 D C 1.682 177.954 176.300 -0.046 0.000 0.966 174 D CA 0.601 54.596 54.000 -0.008 0.000 0.876 174 D CB -0.156 40.646 40.800 0.003 0.000 0.927 174 D HN 0.103 nan 8.370 nan 0.000 0.519 175 S N 0.448 116.103 115.700 -0.075 0.000 3.120 175 S HA 0.279 4.749 4.470 -0.000 0.000 0.259 175 S C 0.925 175.325 174.600 -0.333 0.000 1.191 175 S CA 0.280 58.368 58.200 -0.186 0.000 1.257 175 S CB -1.343 61.739 63.200 -0.197 0.000 0.964 175 S HN 0.388 nan 8.310 nan 0.000 0.473 176 G N 2.847 111.547 108.800 -0.166 0.000 2.325 176 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.274 176 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.274 176 G C -0.437 174.369 174.900 -0.158 0.000 0.921 176 G CA 0.079 45.103 45.100 -0.126 0.000 1.340 176 G HN 0.663 nan 8.290 nan 0.000 0.447 177 H N 0.402 119.473 119.070 0.002 0.000 2.547 177 H HA 0.334 4.890 4.556 -0.000 0.000 0.342 177 H C 1.166 176.500 175.328 0.010 0.000 1.048 177 H CA -0.388 55.665 56.048 0.009 0.000 1.204 177 H CB 1.700 31.465 29.762 0.006 0.000 1.493 177 H HN 0.581 nan 8.280 nan 0.000 0.511 178 K N 2.078 122.605 120.400 0.212 0.000 2.118 178 K HA 0.129 4.449 4.320 -0.000 0.000 0.214 178 K C -0.272 176.383 176.600 0.092 0.000 1.023 178 K CA 0.038 56.392 56.287 0.112 0.000 0.948 178 K CB 0.216 32.776 32.500 0.099 0.000 0.851 178 K HN 0.139 nan 8.250 nan 0.000 0.455 179 N N 1.359 120.126 118.700 0.112 0.000 2.500 179 N HA 0.269 5.009 4.740 -0.000 0.000 0.236 179 N C -0.841 174.757 175.510 0.148 0.000 1.022 179 N CA -0.292 52.880 53.050 0.204 0.000 0.935 179 N CB 0.799 39.450 38.487 0.272 0.000 1.147 179 N HN 0.137 nan 8.380 nan 0.000 0.512 180 I N 1.138 121.794 120.570 0.142 0.000 3.244 180 I HA 0.678 4.848 4.170 -0.000 0.000 0.314 180 I C 0.575 176.737 176.117 0.075 0.000 1.043 180 I CA -0.705 60.620 61.300 0.041 0.000 1.099 180 I CB 0.808 38.848 38.000 0.066 0.000 1.449 180 I HN 0.562 nan 8.210 nan 0.000 0.625 181 A N 1.888 124.721 122.820 0.022 0.000 2.608 181 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 181 A C -1.602 175.908 177.584 -0.123 0.000 1.066 181 A CA -0.511 51.471 52.037 -0.092 0.000 0.676 181 A CB 0.895 19.650 19.000 -0.407 0.000 1.277 181 A HN 0.490 nan 8.150 nan 0.000 0.413 182 F N 1.321 121.013 119.950 -0.430 0.000 2.520 182 F HA 0.655 5.182 4.527 -0.000 0.000 0.322 182 F C -0.945 174.725 175.800 -0.217 0.000 1.103 182 F CA -0.902 56.806 58.000 -0.487 0.000 0.926 182 F CB 2.061 40.541 39.000 -0.866 0.000 1.154 182 F HN 0.369 nan 8.300 nan 0.000 0.453 183 V N 4.636 124.553 119.914 0.005 0.000 2.516 183 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 183 V C -0.573 175.290 176.094 -0.384 0.000 0.992 183 V CA -0.446 61.733 62.300 -0.203 0.000 0.857 183 V CB 1.233 33.009 31.823 -0.079 0.000 1.047 183 V HN 0.763 nan 8.190 nan 0.000 0.455 184 S N 2.836 118.151 115.700 -0.641 0.000 2.726 184 S HA 0.959 5.429 4.470 -0.000 0.000 0.308 184 S C 0.211 174.680 174.600 -0.219 0.000 1.115 184 S CA -0.131 57.766 58.200 -0.505 0.000 0.965 184 S CB 2.255 64.964 63.200 -0.819 0.000 1.145 184 S HN 0.795 nan 8.310 nan 0.000 0.532 185 G N -0.486 108.311 108.800 -0.005 0.000 2.642 185 G HA2 0.507 4.466 3.960 -0.000 0.000 0.291 185 G HA3 0.507 4.466 3.960 -0.000 0.000 0.291 185 G C -0.515 174.305 174.900 -0.133 0.000 1.345 185 G CA -0.736 44.289 45.100 -0.125 0.000 1.043 185 G HN 1.103 nan 8.290 nan 0.000 0.528 186 T N 0.643 115.034 114.554 -0.271 0.000 2.382 186 T HA -0.158 4.191 4.350 -0.000 0.000 0.556 186 T C 1.371 176.051 174.700 -0.033 0.000 0.888 186 T CA 0.313 62.330 62.100 -0.138 0.000 3.764 186 T CB -0.603 68.211 68.868 -0.091 0.000 0.911 186 T HN 0.372 nan 8.240 nan 0.000 0.236 187 L N 1.374 122.570 121.223 -0.045 0.000 2.622 187 L HA -0.021 4.319 4.340 -0.000 0.000 0.233 187 L C 2.255 179.130 176.870 0.009 0.000 1.156 187 L CA 0.916 55.759 54.840 0.005 0.000 0.866 187 L CB -0.205 41.846 42.059 -0.014 0.000 0.980 187 L HN 0.633 nan 8.230 nan 0.000 0.448 188 E N 0.610 120.807 120.200 -0.005 0.000 2.024 188 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 188 E C 0.289 176.960 176.600 0.118 0.000 0.974 188 E CA 0.005 56.399 56.400 -0.009 0.000 0.810 188 E CB 0.248 29.932 29.700 -0.027 0.000 0.775 188 E HN 0.340 nan 8.360 nan 0.000 0.453 189 E N 2.606 122.859 120.200 0.088 0.000 3.072 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.241 189 E C -1.853 174.819 176.600 0.120 0.000 0.962 189 E CA -0.602 55.850 56.400 0.086 0.000 0.955 189 E CB 0.511 30.262 29.700 0.084 0.000 0.899 189 E HN 0.298 nan 8.360 nan 0.000 0.547 190 P HA -0.203 nan 4.420 nan 0.000 0.227 190 P C 0.990 178.239 177.300 -0.084 0.000 1.145 190 P CA 0.797 63.892 63.100 -0.008 0.000 0.769 190 P CB 0.208 31.897 31.700 -0.019 0.000 0.769 191 I N -0.775 119.754 120.570 -0.069 0.000 2.876 191 I HA -0.021 4.148 4.170 -0.000 0.000 0.264 191 I C 1.524 177.621 176.117 -0.034 0.000 1.204 191 I CA 0.892 62.100 61.300 -0.153 0.000 1.485 191 I CB -0.631 37.252 38.000 -0.195 0.000 1.103 191 I HN -0.062 nan 8.210 nan 0.000 0.446 192 N N -0.196 118.534 118.700 0.050 0.000 2.518 192 N HA -0.092 4.647 4.740 -0.000 0.000 0.230 192 N C 1.846 177.457 175.510 0.169 0.000 1.022 192 N CA 0.537 53.663 53.050 0.125 0.000 1.172 192 N CB -0.533 38.024 38.487 0.117 0.000 1.498 192 N HN 0.371 nan 8.380 nan 0.000 0.602 193 H N 0.958 120.086 119.070 0.096 0.000 2.431 193 H HA -0.056 4.500 4.556 -0.000 0.000 0.297 193 H C 0.989 176.394 175.328 0.127 0.000 1.115 193 H CA 1.789 57.906 56.048 0.114 0.000 1.277 193 H CB 0.026 29.830 29.762 0.071 0.000 1.372 193 H HN 0.196 nan 8.280 nan 0.000 0.516 194 A N -0.450 122.089 122.820 -0.468 0.000 2.348 194 A HA 0.233 4.553 4.320 -0.000 0.000 0.224 194 A C 1.728 179.271 177.584 -0.068 0.000 1.227 194 A CA 0.027 51.846 52.037 -0.363 0.000 0.885 194 A CB 0.301 19.010 19.000 -0.484 0.000 0.933 194 A HN 0.282 nan 8.150 nan 0.000 0.506 195 K N -0.909 119.516 120.400 0.041 0.000 2.641 195 K HA 0.318 4.638 4.320 -0.000 0.000 0.222 195 K C 1.259 178.025 176.600 0.277 0.000 1.474 195 K CA 0.613 56.986 56.287 0.143 0.000 0.873 195 K CB -0.165 32.406 32.500 0.118 0.000 1.817 195 K HN 0.009 nan 8.250 nan 0.000 0.419 196 K N 0.589 121.210 120.400 0.370 0.000 2.362 196 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 196 K C 1.567 178.560 176.600 0.655 0.000 1.046 196 K CA 0.791 57.416 56.287 0.565 0.000 0.952 196 K CB 0.080 33.006 32.500 0.711 0.000 0.753 196 K HN -0.036 nan 8.250 nan 0.000 0.466 197 V N 0.339 120.624 119.914 0.618 0.000 2.426 197 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 197 V C 2.059 178.390 176.094 0.396 0.000 1.036 197 V CA 0.939 63.636 62.300 0.662 0.000 1.044 197 V CB -0.296 31.854 31.823 0.545 0.000 0.688 197 V HN 0.137 nan 8.190 nan 0.000 0.462 198 K N 1.091 121.660 120.400 0.282 0.000 2.030 198 K HA -0.266 4.054 4.320 -0.000 0.000 0.222 198 K C 2.180 178.889 176.600 0.182 0.000 1.056 198 K CA 2.316 58.716 56.287 0.188 0.000 0.957 198 K CB -1.280 31.308 32.500 0.148 0.000 0.727 198 K HN 0.533 nan 8.250 nan 0.000 0.452 199 G N -0.469 108.469 108.800 0.229 0.000 2.408 199 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.217 199 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.217 199 G C 1.614 176.568 174.900 0.089 0.000 1.150 199 G CA 0.939 46.191 45.100 0.254 0.000 0.776 199 G HN 0.524 nan 8.290 nan 0.000 0.542 200 Y N 1.118 121.368 120.300 -0.083 0.000 2.165 200 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 200 Y C 2.802 178.586 175.900 -0.194 0.000 1.155 200 Y CA 2.090 60.005 58.100 -0.308 0.000 1.164 200 Y CB 0.006 38.191 38.460 -0.459 0.000 0.978 200 Y HN 0.129 nan 8.280 nan 0.000 0.513 201 K N 0.056 120.306 120.400 -0.249 0.000 2.021 201 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 201 K C 2.380 178.832 176.600 -0.247 0.000 1.047 201 K CA 1.149 57.236 56.287 -0.333 0.000 0.943 201 K CB -0.273 32.179 32.500 -0.080 0.000 0.725 201 K HN 0.208 nan 8.250 nan 0.000 0.439 202 R N 0.885 121.332 120.500 -0.089 0.000 2.096 202 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 202 R C 2.083 178.276 176.300 -0.179 0.000 1.139 202 R CA 1.764 57.849 56.100 -0.026 0.000 0.952 202 R CB -0.304 30.102 30.300 0.175 0.000 0.854 202 R HN 0.208 nan 8.270 nan 0.000 0.436 203 A N 0.800 123.266 122.820 -0.590 0.000 2.067 203 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 203 A C 1.946 179.172 177.584 -0.598 0.000 1.158 203 A CA 0.850 52.167 52.037 -1.200 0.000 0.661 203 A CB -0.363 17.227 19.000 -2.350 0.000 0.801 203 A HN 0.374 nan 8.150 nan 0.000 0.452 204 L N 0.161 121.091 121.223 -0.489 0.000 1.993 204 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 204 L C 2.877 179.600 176.870 -0.245 0.000 1.074 204 L CA 2.967 57.578 54.840 -0.382 0.000 0.746 204 L CB -1.223 40.519 42.059 -0.530 0.000 0.896 204 L HN 0.555 nan 8.230 nan 0.000 0.435 205 T N -1.658 112.774 114.554 -0.204 0.000 2.569 205 T HA -0.300 4.050 4.350 -0.000 0.000 0.263 205 T C 1.268 175.912 174.700 -0.095 0.000 1.074 205 T CA 1.043 63.071 62.100 -0.120 0.000 1.176 205 T CB -0.936 67.885 68.868 -0.079 0.000 0.863 205 T HN 0.472 nan 8.240 nan 0.000 0.410 206 E N 1.580 121.732 120.200 -0.080 0.000 2.413 206 E HA 0.074 4.424 4.350 -0.000 0.000 0.277 206 E C -0.333 176.227 176.600 -0.066 0.000 1.114 206 E CA 0.437 56.813 56.400 -0.041 0.000 1.111 206 E CB -1.050 28.662 29.700 0.020 0.000 1.066 206 E HN 0.594 nan 8.360 nan 0.000 0.454 207 S N 2.393 118.056 115.700 -0.061 0.000 4.703 207 S HA -0.018 4.452 4.470 -0.000 0.000 0.037 207 S C 0.118 174.682 174.600 -0.061 0.000 0.861 207 S CA -0.031 58.134 58.200 -0.059 0.000 0.893 207 S CB -1.262 61.885 63.200 -0.087 0.000 0.338 207 S HN 0.840 nan 8.310 nan 0.000 0.804 208 G N 1.812 110.582 108.800 -0.049 0.000 2.741 208 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.341 208 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.341 208 G C -0.358 174.511 174.900 -0.051 0.000 0.174 208 G CA 1.264 46.337 45.100 -0.046 0.000 1.200 208 G HN 0.936 nan 8.290 nan 0.000 0.461 209 L N 4.239 125.421 121.223 -0.067 0.000 2.424 209 L HA 0.496 4.836 4.340 -0.000 0.000 0.258 209 L C -2.011 174.815 176.870 -0.073 0.000 0.995 209 L CA -2.190 52.611 54.840 -0.066 0.000 0.821 209 L CB 2.866 44.878 42.059 -0.078 0.000 1.383 209 L HN 0.209 nan 8.230 nan 0.000 0.410 210 P HA 0.038 nan 4.420 nan 0.000 0.263 210 P C -0.341 176.909 177.300 -0.083 0.000 1.247 210 P CA -0.070 62.983 63.100 -0.078 0.000 0.876 210 P CB 0.518 32.161 31.700 -0.096 0.000 0.928 211 V N 5.999 125.867 119.914 -0.076 0.000 2.149 211 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 211 V C 1.381 177.468 176.094 -0.012 0.000 1.349 211 V CA -0.047 62.213 62.300 -0.067 0.000 1.289 211 V CB -1.289 30.485 31.823 -0.082 0.000 1.401 211 V HN 0.400 nan 8.190 nan 0.000 0.501 212 R N 3.043 123.531 120.500 -0.020 0.000 2.606 212 R HA 0.014 4.354 4.340 -0.000 0.000 0.276 212 R C 1.015 177.366 176.300 0.084 0.000 1.416 212 R CA -0.134 55.939 56.100 -0.046 0.000 1.064 212 R CB -0.142 29.982 30.300 -0.295 0.000 1.117 212 R HN 0.740 nan 8.270 nan 0.000 0.543 213 D N 1.059 121.506 120.400 0.079 0.000 2.431 213 D HA -0.141 4.499 4.640 -0.000 0.000 0.255 213 D C 0.165 176.541 176.300 0.127 0.000 1.221 213 D CA 0.690 54.760 54.000 0.116 0.000 1.004 213 D CB -0.031 40.816 40.800 0.078 0.000 0.914 213 D HN 0.368 nan 8.370 nan 0.000 0.504 214 S N -2.553 113.244 115.700 0.161 0.000 2.968 214 S HA 0.045 4.515 4.470 -0.000 0.000 0.243 214 S C -0.041 174.738 174.600 0.299 0.000 0.799 214 S CA -0.788 57.511 58.200 0.166 0.000 1.101 214 S CB -0.868 62.394 63.200 0.104 0.000 1.313 214 S HN 0.101 nan 8.310 nan 0.000 0.521 215 Y N 2.793 123.166 120.300 0.121 0.000 2.507 215 Y HA 0.530 5.080 4.550 -0.000 0.000 0.254 215 Y C 0.265 176.247 175.900 0.135 0.000 1.171 215 Y CA -1.704 56.474 58.100 0.131 0.000 1.238 215 Y CB 0.490 39.056 38.460 0.177 0.000 1.148 215 Y HN 0.656 nan 8.280 nan 0.000 0.525 216 I N -1.328 119.392 120.570 0.251 0.000 2.439 216 I HA 0.579 4.749 4.170 -0.000 0.000 0.283 216 I C -1.275 174.868 176.117 0.044 0.000 1.023 216 I CA -0.984 60.396 61.300 0.133 0.000 1.100 216 I CB 1.603 39.729 38.000 0.210 0.000 1.238 216 I HN -0.252 nan 8.210 nan 0.000 0.445 217 V N 6.045 125.945 119.914 -0.024 0.000 2.667 217 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 217 V C -0.423 175.606 176.094 -0.109 0.000 1.048 217 V CA -0.070 62.202 62.300 -0.047 0.000 0.928 217 V CB 1.909 33.710 31.823 -0.038 0.000 1.004 217 V HN 0.925 nan 8.190 nan 0.000 0.444 218 E N 5.398 125.535 120.200 -0.106 0.000 3.303 218 E HA 0.372 4.722 4.350 -0.000 0.000 0.215 218 E C 0.074 176.592 176.600 -0.137 0.000 1.181 218 E CA -0.179 56.136 56.400 -0.141 0.000 0.998 218 E CB 0.710 30.322 29.700 -0.147 0.000 1.312 218 E HN 0.886 nan 8.360 nan 0.000 0.412 219 G N 2.676 111.402 108.800 -0.122 0.000 2.744 219 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.257 219 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.257 219 G C 0.455 175.249 174.900 -0.176 0.000 1.244 219 G CA 0.098 45.126 45.100 -0.120 0.000 0.916 219 G HN 0.610 nan 8.290 nan 0.000 0.564 220 D N -0.875 119.415 120.400 -0.182 0.000 1.962 220 D HA -0.060 4.580 4.640 -0.000 0.000 0.273 220 D C 0.216 176.352 176.300 -0.275 0.000 1.105 220 D CA 0.499 54.308 54.000 -0.319 0.000 0.975 220 D CB 0.070 40.748 40.800 -0.204 0.000 1.186 220 D HN 0.299 nan 8.370 nan 0.000 0.468 221 Y N -0.183 120.112 120.300 -0.009 0.000 2.681 221 Y HA 0.197 4.747 4.550 -0.000 0.000 0.267 221 Y C 0.461 176.373 175.900 0.019 0.000 1.166 221 Y CA -0.699 57.404 58.100 0.004 0.000 1.209 221 Y CB -0.313 38.165 38.460 0.031 0.000 1.161 221 Y HN 0.176 nan 8.280 nan 0.000 0.534 222 T N -4.203 110.431 114.554 0.134 0.000 2.902 222 T HA 0.129 4.479 4.350 -0.000 0.000 0.280 222 T C 0.998 175.764 174.700 0.110 0.000 0.992 222 T CA -0.542 61.626 62.100 0.112 0.000 1.015 222 T CB 1.326 70.236 68.868 0.070 0.000 1.044 222 T HN 0.320 nan 8.240 nan 0.000 0.520 223 Y N 0.759 121.062 120.300 0.003 0.000 2.092 223 Y HA -0.133 4.417 4.550 -0.000 0.000 0.282 223 Y C 2.444 178.332 175.900 -0.019 0.000 1.126 223 Y CA 1.787 59.873 58.100 -0.023 0.000 1.111 223 Y CB -0.375 38.065 38.460 -0.033 0.000 0.987 223 Y HN 0.809 nan 8.280 nan 0.000 0.489 224 D N -0.061 120.296 120.400 -0.072 0.000 2.200 224 D HA -0.247 4.392 4.640 -0.000 0.000 0.192 224 D C 2.167 178.365 176.300 -0.171 0.000 1.008 224 D CA 2.241 56.147 54.000 -0.157 0.000 0.872 224 D CB -0.228 40.568 40.800 -0.007 0.000 0.923 224 D HN 0.555 nan 8.370 nan 0.000 0.447 225 S N -0.928 114.710 115.700 -0.105 0.000 2.461 225 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 225 S C 2.167 176.697 174.600 -0.116 0.000 1.005 225 S CA 0.922 59.064 58.200 -0.095 0.000 0.942 225 S CB -0.172 62.988 63.200 -0.066 0.000 0.776 225 S HN 0.253 nan 8.310 nan 0.000 0.514 226 G N 1.658 110.373 108.800 -0.141 0.000 2.443 226 G HA2 0.074 4.034 3.960 -0.000 0.000 0.219 226 G HA3 0.074 4.034 3.960 -0.000 0.000 0.219 226 G C 1.321 176.115 174.900 -0.178 0.000 1.131 226 G CA 0.686 45.706 45.100 -0.134 0.000 0.775 226 G HN 0.566 nan 8.290 nan 0.000 0.547 227 I N -0.167 120.240 120.570 -0.272 0.000 2.429 227 I HA 0.012 4.182 4.170 -0.000 0.000 0.247 227 I C 2.482 178.513 176.117 -0.143 0.000 1.099 227 I CA 0.725 61.883 61.300 -0.237 0.000 1.422 227 I CB -0.137 37.662 38.000 -0.336 0.000 1.112 227 I HN 0.198 nan 8.210 nan 0.000 0.430 228 E N 1.551 121.668 120.200 -0.138 0.000 2.265 228 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 228 E C 2.053 178.609 176.600 -0.074 0.000 0.996 228 E CA 1.140 57.485 56.400 -0.091 0.000 0.832 228 E CB 0.157 29.806 29.700 -0.085 0.000 0.756 228 E HN 0.498 nan 8.360 nan 0.000 0.491 229 A N 0.071 122.842 122.820 -0.082 0.000 1.911 229 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 229 A C 2.227 179.775 177.584 -0.061 0.000 1.189 229 A CA 0.702 52.698 52.037 -0.069 0.000 0.639 229 A CB -0.237 18.717 19.000 -0.077 0.000 0.839 229 A HN 0.186 nan 8.150 nan 0.000 0.449 230 V N 0.313 120.187 119.914 -0.067 0.000 2.867 230 V HA -0.230 3.889 4.120 -0.000 0.000 0.260 230 V C 2.131 178.199 176.094 -0.044 0.000 1.099 230 V CA 2.133 64.399 62.300 -0.057 0.000 1.122 230 V CB -0.910 30.882 31.823 -0.052 0.000 0.708 230 V HN 0.616 nan 8.190 nan 0.000 0.490 231 E N 0.514 120.687 120.200 -0.044 0.000 2.021 231 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 231 E C 2.254 178.842 176.600 -0.021 0.000 0.971 231 E CA 0.532 56.914 56.400 -0.030 0.000 0.825 231 E CB -0.167 29.514 29.700 -0.033 0.000 0.788 231 E HN 0.379 nan 8.360 nan 0.000 0.460 232 K N 0.782 121.168 120.400 -0.022 0.000 2.442 232 K HA -0.173 4.147 4.320 -0.000 0.000 0.200 232 K C 1.975 178.575 176.600 0.001 0.000 1.045 232 K CA 0.616 56.897 56.287 -0.010 0.000 0.937 232 K CB -0.029 32.464 32.500 -0.012 0.000 0.757 232 K HN 0.167 nan 8.250 nan 0.000 0.474 233 L N 0.190 121.405 121.223 -0.013 0.000 2.249 233 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 233 L C 1.445 178.312 176.870 -0.004 0.000 1.090 233 L CA 0.362 55.195 54.840 -0.013 0.000 0.802 233 L CB 0.254 42.275 42.059 -0.064 0.000 0.947 233 L HN 0.116 nan 8.230 nan 0.000 0.453 234 L N -0.425 120.791 121.223 -0.011 0.000 2.783 234 L HA 0.103 4.443 4.340 -0.000 0.000 0.236 234 L C 1.213 178.093 176.870 0.015 0.000 1.225 234 L CA 0.097 54.937 54.840 0.001 0.000 1.026 234 L CB 0.141 42.194 42.059 -0.010 0.000 1.314 234 L HN 0.272 nan 8.230 nan 0.000 0.489 235 E N -0.174 120.039 120.200 0.022 0.000 2.364 235 E HA -0.055 4.294 4.350 -0.000 0.000 0.196 235 E C 0.662 177.283 176.600 0.036 0.000 0.990 235 E CA -0.161 56.253 56.400 0.023 0.000 0.886 235 E CB 0.604 30.315 29.700 0.018 0.000 0.866 235 E HN 0.367 nan 8.360 nan 0.000 0.493 236 E N 1.231 121.463 120.200 0.053 0.000 2.436 236 E HA -0.114 4.236 4.350 -0.000 0.000 0.262 236 E C 0.327 176.971 176.600 0.072 0.000 1.063 236 E CA 0.203 56.649 56.400 0.076 0.000 0.944 236 E CB 0.676 30.456 29.700 0.133 0.000 0.950 236 E HN -0.025 nan 8.360 nan 0.000 0.444 237 D N 2.558 122.996 120.400 0.063 0.000 2.088 237 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 237 D C -0.090 176.253 176.300 0.071 0.000 0.983 237 D CA 1.137 55.168 54.000 0.052 0.000 0.846 237 D CB -0.074 40.747 40.800 0.036 0.000 0.992 237 D HN 0.523 nan 8.370 nan 0.000 0.448 238 E N 2.197 122.447 120.200 0.084 0.000 2.037 238 E HA 0.045 4.395 4.350 -0.000 0.000 0.253 238 E C -0.317 176.408 176.600 0.210 0.000 1.265 238 E CA 0.308 56.777 56.400 0.115 0.000 0.972 238 E CB 0.051 29.788 29.700 0.061 0.000 1.054 238 E HN 0.063 nan 8.360 nan 0.000 0.432 239 K N 3.474 123.957 120.400 0.139 0.000 2.368 239 K HA 0.164 4.484 4.320 -0.000 0.000 0.282 239 K C -2.365 174.305 176.600 0.116 0.000 1.035 239 K CA -1.577 54.776 56.287 0.110 0.000 0.973 239 K CB 0.152 32.690 32.500 0.063 0.000 0.957 239 K HN 0.138 nan 8.250 nan 0.000 0.474 240 P HA 0.018 nan 4.420 nan 0.000 0.270 240 P C 0.104 177.379 177.300 -0.042 0.000 1.242 240 P CA -0.165 62.908 63.100 -0.045 0.000 0.768 240 P CB 0.809 32.352 31.700 -0.263 0.000 0.820 241 T N 0.565 115.100 114.554 -0.032 0.000 3.051 241 T HA 0.208 4.558 4.350 -0.000 0.000 0.269 241 T C 0.715 175.249 174.700 -0.277 0.000 1.127 241 T CA 0.705 62.785 62.100 -0.033 0.000 1.107 241 T CB -0.131 68.828 68.868 0.150 0.000 0.898 241 T HN 0.505 nan 8.240 nan 0.000 0.517 242 A N 0.056 122.672 122.820 -0.341 0.000 2.536 242 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 242 A C -1.815 175.673 177.584 -0.160 0.000 1.119 242 A CA -1.100 50.752 52.037 -0.309 0.000 0.654 242 A CB 1.020 19.660 19.000 -0.600 0.000 1.291 242 A HN 0.314 nan 8.150 nan 0.000 0.439 243 I N -0.369 120.165 120.570 -0.061 0.000 2.787 243 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 243 I C -1.678 174.537 176.117 0.163 0.000 1.365 243 I CA -0.227 61.080 61.300 0.011 0.000 1.029 243 I CB 2.186 40.181 38.000 -0.008 0.000 1.313 243 I HN 0.648 nan 8.210 nan 0.000 0.431 244 F N 5.893 125.825 119.950 -0.029 0.000 2.523 244 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 244 F C -0.661 175.274 175.800 0.225 0.000 1.061 244 F CA -0.813 57.204 58.000 0.029 0.000 0.967 244 F CB 1.876 40.757 39.000 -0.197 0.000 1.218 244 F HN 0.072 nan 8.300 nan 0.000 0.480 245 V N 2.350 122.155 119.914 -0.181 0.000 2.950 245 V HA 0.458 4.577 4.120 -0.000 0.000 0.295 245 V C 0.132 176.079 176.094 -0.245 0.000 1.297 245 V CA -0.425 61.802 62.300 -0.121 0.000 0.962 245 V CB 0.760 32.550 31.823 -0.055 0.000 1.081 245 V HN 0.930 nan 8.190 nan 0.000 0.432 246 G N 1.589 110.327 108.800 -0.104 0.000 2.551 246 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 246 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 246 G C 0.612 175.469 174.900 -0.073 0.000 1.250 246 G CA 0.821 45.896 45.100 -0.042 0.000 0.825 246 G HN 0.789 nan 8.290 nan 0.000 0.549 247 T N 1.795 116.292 114.554 -0.094 0.000 2.709 247 T HA 0.008 4.357 4.350 -0.000 0.000 0.269 247 T C 0.994 175.664 174.700 -0.050 0.000 1.008 247 T CA 0.948 62.992 62.100 -0.094 0.000 1.194 247 T CB 0.891 69.779 68.868 0.033 0.000 0.986 247 T HN 0.311 nan 8.240 nan 0.000 0.508 248 D N 2.599 122.958 120.400 -0.069 0.000 2.158 248 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 248 D C 2.029 178.320 176.300 -0.014 0.000 0.995 248 D CA 1.603 55.578 54.000 -0.040 0.000 0.846 248 D CB 0.103 40.866 40.800 -0.062 0.000 0.941 248 D HN 0.891 nan 8.370 nan 0.000 0.456 249 E N -0.710 119.492 120.200 0.004 0.000 2.481 249 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 249 E C 1.430 178.084 176.600 0.090 0.000 1.047 249 E CA 0.109 56.533 56.400 0.039 0.000 0.867 249 E CB -0.133 29.596 29.700 0.047 0.000 0.858 249 E HN 0.333 nan 8.360 nan 0.000 0.513 250 M N 0.567 120.200 119.600 0.055 0.000 2.633 250 M HA 0.174 4.654 4.480 -0.000 0.000 0.226 250 M C 1.606 177.913 176.300 0.011 0.000 1.137 250 M CA 0.327 55.649 55.300 0.037 0.000 1.020 250 M CB 0.429 33.044 32.600 0.025 0.000 1.675 250 M HN 0.315 nan 8.290 nan 0.000 0.500 251 A N 0.226 123.059 122.820 0.021 0.000 1.901 251 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 251 A C 1.739 179.337 177.584 0.023 0.000 1.208 251 A CA 0.645 52.690 52.037 0.013 0.000 0.644 251 A CB -0.111 18.893 19.000 0.007 0.000 0.863 251 A HN 0.336 nan 8.150 nan 0.000 0.454 252 L N 0.403 121.646 121.223 0.033 0.000 2.093 252 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 252 L C 2.701 179.662 176.870 0.152 0.000 1.085 252 L CA 1.709 56.538 54.840 -0.019 0.000 0.755 252 L CB -1.576 40.406 42.059 -0.129 0.000 0.904 252 L HN 0.395 nan 8.230 nan 0.000 0.435 253 G N -0.954 107.944 108.800 0.163 0.000 2.475 253 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 253 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 253 G C 1.560 176.330 174.900 -0.216 0.000 1.125 253 G CA 1.285 46.205 45.100 -0.301 0.000 0.755 253 G HN 0.317 nan 8.290 nan 0.000 0.565 254 V N 0.796 120.670 119.914 -0.067 0.000 2.575 254 V HA 0.065 4.185 4.120 -0.000 0.000 0.242 254 V C 2.669 178.776 176.094 0.022 0.000 1.045 254 V CA 0.366 62.645 62.300 -0.035 0.000 1.065 254 V CB -0.147 31.667 31.823 -0.016 0.000 0.717 254 V HN 0.211 nan 8.190 nan 0.000 0.467 255 I N 0.874 121.483 120.570 0.064 0.000 2.072 255 I HA -0.239 3.931 4.170 -0.000 0.000 0.235 255 I C 2.234 178.484 176.117 0.221 0.000 1.058 255 I CA 2.063 63.445 61.300 0.138 0.000 1.320 255 I CB -1.387 36.719 38.000 0.177 0.000 1.047 255 I HN 0.448 nan 8.210 nan 0.000 0.397 256 H N 0.071 119.214 119.070 0.121 0.000 2.566 256 H HA 0.017 4.572 4.556 -0.000 0.000 0.277 256 H C 1.934 177.296 175.328 0.057 0.000 1.046 256 H CA 0.063 56.187 56.048 0.126 0.000 1.172 256 H CB -0.155 29.758 29.762 0.251 0.000 1.319 256 H HN 0.434 nan 8.280 nan 0.000 0.621 257 G N 0.588 109.448 108.800 0.099 0.000 2.471 257 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 257 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 257 G C 1.794 176.702 174.900 0.013 0.000 1.194 257 G CA 0.494 45.590 45.100 -0.006 0.000 0.816 257 G HN 0.406 nan 8.290 nan 0.000 0.545 258 A N 0.392 123.228 122.820 0.026 0.000 1.970 258 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 258 A C 2.222 179.828 177.584 0.037 0.000 1.170 258 A CA 1.404 53.455 52.037 0.023 0.000 0.645 258 A CB -0.327 18.686 19.000 0.022 0.000 0.816 258 A HN 0.417 nan 8.150 nan 0.000 0.447 259 Q N -0.398 119.438 119.800 0.060 0.000 2.368 259 Q HA -0.205 4.135 4.340 -0.000 0.000 0.210 259 Q C 0.857 176.885 176.000 0.047 0.000 0.982 259 Q CA 1.541 57.378 55.803 0.057 0.000 0.884 259 Q CB -0.225 28.562 28.738 0.081 0.000 0.933 259 Q HN 0.722 nan 8.270 nan 0.000 0.460 260 D N -0.230 120.200 120.400 0.050 0.000 2.271 260 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 260 D C 0.877 177.191 176.300 0.024 0.000 0.967 260 D CA 0.409 54.433 54.000 0.040 0.000 0.867 260 D CB 0.361 41.190 40.800 0.048 0.000 0.960 260 D HN -0.030 nan 8.370 nan 0.000 0.509 261 R N 0.341 120.853 120.500 0.020 0.000 2.568 261 R HA 0.269 4.609 4.340 -0.000 0.000 0.288 261 R C -0.012 176.297 176.300 0.016 0.000 1.077 261 R CA -0.038 56.071 56.100 0.014 0.000 1.102 261 R CB 0.477 30.783 30.300 0.010 0.000 1.278 261 R HN 0.061 nan 8.270 nan 0.000 0.560 262 G N 1.590 110.401 108.800 0.018 0.000 2.434 262 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 262 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 262 G C -0.710 174.202 174.900 0.020 0.000 0.807 262 G CA -0.369 44.742 45.100 0.018 0.000 1.113 262 G HN 0.244 nan 8.290 nan 0.000 0.327 263 L N 2.126 123.363 121.223 0.024 0.000 2.830 263 L HA 0.283 4.623 4.340 -0.000 0.000 0.259 263 L C -0.384 176.506 176.870 0.033 0.000 0.943 263 L CA -0.994 53.862 54.840 0.027 0.000 0.997 263 L CB 1.335 43.410 42.059 0.027 0.000 1.427 263 L HN 0.432 nan 8.230 nan 0.000 0.456 264 N N 1.914 120.632 118.700 0.031 0.000 2.508 264 N HA 0.531 5.271 4.740 -0.000 0.000 0.264 264 N C -0.574 174.962 175.510 0.044 0.000 1.216 264 N CA -0.229 52.841 53.050 0.034 0.000 0.943 264 N CB 1.842 40.346 38.487 0.028 0.000 1.113 264 N HN 0.251 nan 8.380 nan 0.000 0.447 265 V N 2.332 122.275 119.914 0.049 0.000 2.588 265 V HA 0.311 4.430 4.120 -0.000 0.000 0.304 265 V C -1.594 174.534 176.094 0.056 0.000 1.042 265 V CA -1.206 61.129 62.300 0.060 0.000 0.877 265 V CB 2.363 34.229 31.823 0.071 0.000 0.996 265 V HN 0.611 nan 8.190 nan 0.000 0.425 266 P HA 0.048 nan 4.420 nan 0.000 0.253 266 P C 0.644 177.983 177.300 0.064 0.000 1.260 266 P CA 0.206 63.350 63.100 0.073 0.000 0.800 266 P CB 0.296 32.041 31.700 0.074 0.000 1.162 267 N N 1.701 120.430 118.700 0.048 0.000 2.005 267 N HA -0.176 4.564 4.740 -0.000 0.000 0.199 267 N C 1.048 176.587 175.510 0.048 0.000 1.054 267 N CA 1.841 54.915 53.050 0.040 0.000 0.864 267 N CB -0.710 37.796 38.487 0.032 0.000 1.063 267 N HN 0.226 nan 8.380 nan 0.000 0.428 268 D N 0.525 120.955 120.400 0.049 0.000 2.162 268 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 268 D C 0.569 176.907 176.300 0.063 0.000 0.964 268 D CA 0.626 54.655 54.000 0.050 0.000 0.847 268 D CB 0.209 41.032 40.800 0.039 0.000 0.988 268 D HN 0.215 nan 8.370 nan 0.000 0.480 269 L N 0.375 121.637 121.223 0.065 0.000 2.388 269 L HA 0.435 4.775 4.340 -0.000 0.000 0.264 269 L C -0.358 176.570 176.870 0.097 0.000 0.998 269 L CA -0.869 54.012 54.840 0.069 0.000 0.817 269 L CB 2.660 44.740 42.059 0.034 0.000 1.338 269 L HN -0.287 nan 8.230 nan 0.000 0.414 270 E N 2.812 123.094 120.200 0.137 0.000 2.073 270 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 270 E C -0.960 175.712 176.600 0.120 0.000 0.917 270 E CA -0.633 55.877 56.400 0.184 0.000 0.757 270 E CB 2.193 32.144 29.700 0.418 0.000 1.111 270 E HN 0.257 nan 8.360 nan 0.000 0.410 271 I N 3.334 123.967 120.570 0.105 0.000 2.793 271 I HA 0.483 4.653 4.170 -0.000 0.000 0.313 271 I C 0.459 176.648 176.117 0.120 0.000 0.998 271 I CA -0.696 60.662 61.300 0.096 0.000 1.140 271 I CB 0.960 39.005 38.000 0.076 0.000 1.327 271 I HN 0.441 nan 8.210 nan 0.000 0.491 272 I N 0.443 121.099 120.570 0.144 0.000 3.298 272 I HA 0.734 4.904 4.170 -0.000 0.000 0.315 272 I C 0.022 176.206 176.117 0.111 0.000 1.293 272 I CA -0.606 60.783 61.300 0.147 0.000 0.926 272 I CB 2.231 40.353 38.000 0.204 0.000 1.321 272 I HN 0.663 nan 8.210 nan 0.000 0.487 273 G N 0.550 109.358 108.800 0.014 0.000 2.588 273 G HA2 0.606 4.566 3.960 -0.000 0.000 0.281 273 G HA3 0.606 4.566 3.960 -0.000 0.000 0.281 273 G C -2.320 172.450 174.900 -0.216 0.000 1.223 273 G CA -0.241 44.762 45.100 -0.162 0.000 0.871 273 G HN 0.259 nan 8.290 nan 0.000 0.492 274 F N 0.454 120.268 119.950 -0.228 0.000 2.588 274 F HA 0.564 5.091 4.527 -0.000 0.000 0.314 274 F C 0.651 176.324 175.800 -0.212 0.000 1.069 274 F CA -0.035 57.837 58.000 -0.214 0.000 0.931 274 F CB 2.177 41.024 39.000 -0.254 0.000 1.260 274 F HN 0.663 nan 8.300 nan 0.000 0.465 275 D N 0.753 121.324 120.400 0.286 0.000 2.655 275 D HA -0.280 4.360 4.640 -0.000 0.000 0.219 275 D C 0.883 177.150 176.300 -0.055 0.000 1.241 275 D CA 1.334 55.328 54.000 -0.009 0.000 1.868 275 D CB -0.777 39.906 40.800 -0.195 0.000 1.358 275 D HN 0.699 nan 8.370 nan 0.000 0.583 276 N N 0.181 118.851 118.700 -0.049 0.000 2.955 276 N HA -0.204 4.536 4.740 -0.000 0.000 0.230 276 N C -0.055 175.426 175.510 -0.048 0.000 0.891 276 N CA 2.767 55.786 53.050 -0.051 0.000 1.002 276 N CB -1.892 36.562 38.487 -0.055 0.000 1.063 276 N HN 0.709 nan 8.380 nan 0.000 0.601 277 T N -1.583 112.933 114.554 -0.063 0.000 2.923 277 T HA -0.070 4.279 4.350 -0.000 0.000 0.320 277 T C 1.481 176.161 174.700 -0.034 0.000 1.074 277 T CA 0.827 62.895 62.100 -0.054 0.000 1.131 277 T CB 0.439 69.264 68.868 -0.072 0.000 1.058 277 T HN 0.414 nan 8.240 nan 0.000 0.535 278 R N 1.371 121.857 120.500 -0.024 0.000 2.292 278 R HA -0.238 4.102 4.340 -0.000 0.000 0.268 278 R C 2.239 178.529 176.300 -0.016 0.000 1.150 278 R CA 2.325 58.416 56.100 -0.016 0.000 0.993 278 R CB -1.124 29.170 30.300 -0.011 0.000 0.901 278 R HN 0.721 nan 8.270 nan 0.000 0.470 279 L N 0.058 121.269 121.223 -0.021 0.000 2.351 279 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 279 L C 1.987 178.846 176.870 -0.018 0.000 1.127 279 L CA 0.994 55.820 54.840 -0.024 0.000 0.786 279 L CB -0.277 41.765 42.059 -0.029 0.000 0.914 279 L HN 0.043 nan 8.230 nan 0.000 0.443 280 S N -1.532 114.159 115.700 -0.015 0.000 2.763 280 S HA 0.034 4.503 4.470 -0.000 0.000 0.237 280 S C 1.350 175.954 174.600 0.007 0.000 0.966 280 S CA 0.669 58.866 58.200 -0.005 0.000 1.017 280 S CB -0.445 62.747 63.200 -0.014 0.000 0.780 280 S HN 0.660 nan 8.310 nan 0.000 0.476 281 T N -2.432 112.127 114.554 0.008 0.000 3.254 281 T HA 0.250 4.600 4.350 -0.000 0.000 0.267 281 T C 1.193 175.905 174.700 0.020 0.000 0.946 281 T CA -0.247 61.862 62.100 0.014 0.000 0.991 281 T CB -0.513 68.359 68.868 0.006 0.000 1.205 281 T HN 0.284 nan 8.240 nan 0.000 0.494 282 M N 3.586 123.195 119.600 0.014 0.000 2.804 282 M HA 0.243 4.723 4.480 -0.000 0.000 0.208 282 M C -0.148 176.182 176.300 0.049 0.000 1.109 282 M CA 0.032 55.343 55.300 0.018 0.000 1.029 282 M CB -0.627 31.972 32.600 -0.001 0.000 1.806 282 M HN 0.410 nan 8.290 nan 0.000 0.491 283 V N -2.832 117.126 119.914 0.073 0.000 2.962 283 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 283 V C -0.873 175.292 176.094 0.119 0.000 1.099 283 V CA -1.162 61.231 62.300 0.154 0.000 0.971 283 V CB 2.425 34.346 31.823 0.163 0.000 1.028 283 V HN 0.191 nan 8.190 nan 0.000 0.430 284 R N 3.593 124.171 120.500 0.129 0.000 2.422 284 R HA 0.634 4.974 4.340 -0.000 0.000 0.307 284 R C -2.671 173.672 176.300 0.071 0.000 1.004 284 R CA -1.790 54.346 56.100 0.061 0.000 0.882 284 R CB 1.773 32.077 30.300 0.006 0.000 1.164 284 R HN 0.784 nan 8.270 nan 0.000 0.489 285 P HA -0.070 nan 4.420 nan 0.000 0.270 285 P C -0.777 176.573 177.300 0.083 0.000 1.227 285 P CA -0.081 63.063 63.100 0.073 0.000 0.788 285 P CB 0.756 32.499 31.700 0.073 0.000 0.926 286 Q N 0.085 119.924 119.800 0.065 0.000 2.394 286 Q HA 0.254 4.594 4.340 -0.000 0.000 0.248 286 Q C -0.083 175.956 176.000 0.065 0.000 0.992 286 Q CA -0.574 55.265 55.803 0.060 0.000 0.888 286 Q CB 0.572 29.338 28.738 0.048 0.000 1.257 286 Q HN 0.404 nan 8.270 nan 0.000 0.462 287 L N 2.173 123.429 121.223 0.054 0.000 2.290 287 L HA 0.223 4.562 4.340 -0.000 0.000 0.284 287 L C -0.636 176.261 176.870 0.045 0.000 1.078 287 L CA 0.204 55.074 54.840 0.050 0.000 0.815 287 L CB 1.170 43.249 42.059 0.033 0.000 1.162 287 L HN 0.576 nan 8.230 nan 0.000 0.435 288 T N 4.613 119.205 114.554 0.062 0.000 2.738 288 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 288 T C 0.138 174.837 174.700 -0.002 0.000 0.914 288 T CA 0.147 62.284 62.100 0.062 0.000 1.052 288 T CB 0.299 69.249 68.868 0.137 0.000 0.897 288 T HN 0.724 nan 8.240 nan 0.000 0.522 289 S N 2.671 118.333 115.700 -0.063 0.000 2.651 289 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 289 S C -0.439 174.048 174.600 -0.189 0.000 1.148 289 S CA -0.777 57.358 58.200 -0.108 0.000 0.837 289 S CB 1.128 64.284 63.200 -0.074 0.000 1.138 289 S HN 0.350 nan 8.310 nan 0.000 0.478 290 V N 2.445 122.194 119.914 -0.275 0.000 2.599 290 V HA 0.185 4.304 4.120 -0.000 0.000 0.300 290 V C 0.075 176.046 176.094 -0.206 0.000 1.034 290 V CA -0.036 62.032 62.300 -0.387 0.000 1.115 290 V CB 0.869 32.053 31.823 -1.065 0.000 0.934 290 V HN 0.601 nan 8.190 nan 0.000 0.485 291 V N 6.128 125.962 119.914 -0.134 0.000 2.383 291 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 291 V C 0.101 176.191 176.094 -0.008 0.000 1.036 291 V CA -0.076 62.188 62.300 -0.060 0.000 0.889 291 V CB 1.280 33.069 31.823 -0.057 0.000 0.985 291 V HN 0.984 nan 8.190 nan 0.000 0.459 292 Q N 7.867 127.658 119.800 -0.014 0.000 2.337 292 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 292 Q C -2.702 173.253 176.000 -0.075 0.000 1.043 292 Q CA -1.964 53.809 55.803 -0.050 0.000 0.794 292 Q CB 3.230 31.901 28.738 -0.111 0.000 1.281 292 Q HN 0.472 nan 8.270 nan 0.000 0.446 293 P HA 0.098 nan 4.420 nan 0.000 0.226 293 P C 0.621 177.930 177.300 0.016 0.000 1.832 293 P CA -0.325 62.769 63.100 -0.009 0.000 1.092 293 P CB 0.428 32.142 31.700 0.023 0.000 1.873 294 M N 1.075 120.655 119.600 -0.033 0.000 2.124 294 M HA -0.243 4.237 4.480 -0.000 0.000 0.253 294 M C 1.744 178.116 176.300 0.120 0.000 1.077 294 M CA 2.079 57.386 55.300 0.012 0.000 1.085 294 M CB -1.926 30.667 32.600 -0.012 0.000 1.320 294 M HN 0.266 nan 8.290 nan 0.000 0.404 295 Y N 1.315 121.613 120.300 -0.002 0.000 2.114 295 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 295 Y C 1.994 177.895 175.900 0.002 0.000 1.119 295 Y CA 1.917 60.021 58.100 0.006 0.000 1.108 295 Y CB -0.765 37.692 38.460 -0.005 0.000 0.995 295 Y HN 0.238 nan 8.280 nan 0.000 0.491 296 D N 0.569 121.216 120.400 0.412 0.000 2.218 296 D HA -0.276 4.363 4.640 -0.000 0.000 0.194 296 D C 2.230 178.604 176.300 0.123 0.000 1.007 296 D CA 2.111 56.266 54.000 0.258 0.000 0.879 296 D CB -0.439 40.438 40.800 0.129 0.000 0.918 296 D HN 0.505 nan 8.370 nan 0.000 0.449 297 I N 0.148 120.771 120.570 0.089 0.000 2.315 297 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 297 I C 2.443 178.574 176.117 0.023 0.000 1.117 297 I CA 1.068 62.406 61.300 0.064 0.000 1.404 297 I CB -0.502 37.550 38.000 0.087 0.000 1.071 297 I HN 0.046 nan 8.210 nan 0.000 0.419 298 G N 0.836 109.617 108.800 -0.033 0.000 2.604 298 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 298 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 298 G C 1.752 176.566 174.900 -0.142 0.000 1.265 298 G CA 1.138 46.159 45.100 -0.132 0.000 0.804 298 G HN 0.473 nan 8.290 nan 0.000 0.579 299 A N 0.078 122.779 122.820 -0.199 0.000 2.127 299 A HA -0.206 4.113 4.320 -0.000 0.000 0.225 299 A C 2.433 179.989 177.584 -0.046 0.000 1.543 299 A CA 3.216 55.194 52.037 -0.098 0.000 0.873 299 A CB -1.325 17.732 19.000 0.095 0.000 0.808 299 A HN 0.758 nan 8.150 nan 0.000 0.510 300 V N 0.088 120.009 119.914 0.012 0.000 3.099 300 V HA -0.183 3.937 4.120 -0.000 0.000 0.269 300 V C 2.576 178.687 176.094 0.028 0.000 1.150 300 V CA 1.789 64.104 62.300 0.025 0.000 1.165 300 V CB -1.944 29.907 31.823 0.047 0.000 0.756 300 V HN 0.771 nan 8.190 nan 0.000 0.527 301 A N 0.072 122.897 122.820 0.009 0.000 1.831 301 A HA -0.137 4.183 4.320 -0.000 0.000 0.213 301 A C 2.099 179.693 177.584 0.017 0.000 1.223 301 A CA 1.793 53.843 52.037 0.022 0.000 0.604 301 A CB -0.528 18.478 19.000 0.011 0.000 0.878 301 A HN 0.415 nan 8.150 nan 0.000 0.450 302 M N -0.342 119.242 119.600 -0.026 0.000 2.073 302 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 302 M C 2.082 178.372 176.300 -0.017 0.000 1.070 302 M CA 2.418 57.695 55.300 -0.039 0.000 1.103 302 M CB -0.453 32.086 32.600 -0.102 0.000 1.321 302 M HN 0.383 nan 8.290 nan 0.000 0.405 303 R N -0.061 120.412 120.500 -0.045 0.000 2.153 303 R HA -0.208 4.131 4.340 -0.000 0.000 0.252 303 R C 1.849 178.213 176.300 0.107 0.000 1.158 303 R CA 2.082 58.197 56.100 0.027 0.000 0.975 303 R CB -1.086 29.218 30.300 0.006 0.000 0.871 303 R HN 0.528 nan 8.270 nan 0.000 0.450 304 L N -0.615 120.665 121.223 0.095 0.000 2.068 304 L HA 0.036 4.376 4.340 -0.000 0.000 0.204 304 L C 1.940 178.955 176.870 0.242 0.000 1.076 304 L CA 1.409 56.342 54.840 0.156 0.000 0.753 304 L CB -0.765 41.385 42.059 0.150 0.000 0.910 304 L HN 0.342 nan 8.230 nan 0.000 0.439 305 L N -0.701 120.622 121.223 0.166 0.000 1.994 305 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 305 L C 2.520 179.495 176.870 0.176 0.000 1.071 305 L CA 2.636 57.577 54.840 0.168 0.000 0.745 305 L CB -1.359 40.750 42.059 0.082 0.000 0.892 305 L HN 0.547 nan 8.230 nan 0.000 0.431 306 T N -1.904 112.705 114.554 0.091 0.000 2.653 306 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 306 T C 1.893 176.646 174.700 0.088 0.000 1.035 306 T CA 1.821 63.954 62.100 0.054 0.000 1.154 306 T CB -0.645 68.311 68.868 0.147 0.000 0.862 306 T HN 0.360 nan 8.240 nan 0.000 0.441 307 K N 0.089 120.548 120.400 0.099 0.000 2.218 307 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 307 K C 2.102 178.684 176.600 -0.031 0.000 1.046 307 K CA 1.490 57.786 56.287 0.013 0.000 0.933 307 K CB -0.308 32.177 32.500 -0.025 0.000 0.728 307 K HN 0.479 nan 8.250 nan 0.000 0.454 308 Y N 0.253 120.575 120.300 0.037 0.000 2.314 308 Y HA 0.027 4.577 4.550 -0.000 0.000 0.294 308 Y C 2.187 178.117 175.900 0.050 0.000 1.119 308 Y CA 0.855 58.979 58.100 0.040 0.000 1.179 308 Y CB 0.084 38.569 38.460 0.042 0.000 1.025 308 Y HN -0.043 nan 8.280 nan 0.000 0.541 309 M N -0.687 119.051 119.600 0.230 0.000 2.394 309 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 309 M C -0.204 176.189 176.300 0.154 0.000 1.073 309 M CA 1.409 56.830 55.300 0.200 0.000 1.111 309 M CB -0.240 32.520 32.600 0.267 0.000 1.401 309 M HN 0.168 nan 8.290 nan 0.000 0.448 310 N N 1.559 120.319 118.700 0.100 0.000 2.990 310 N HA 0.168 4.908 4.740 -0.000 0.000 0.288 310 N C -1.004 174.512 175.510 0.011 0.000 1.624 310 N CA -0.336 52.745 53.050 0.051 0.000 0.961 310 N CB 0.517 39.009 38.487 0.008 0.000 1.259 310 N HN 0.130 nan 8.380 nan 0.000 0.489 311 K N 1.727 122.139 120.400 0.021 0.000 4.321 311 K HA -0.226 4.094 4.320 -0.000 0.000 0.255 311 K C -0.305 176.270 176.600 -0.043 0.000 0.855 311 K CA 0.962 57.242 56.287 -0.011 0.000 0.904 311 K CB -0.522 31.980 32.500 0.003 0.000 1.921 311 K HN 0.564 nan 8.250 nan 0.000 0.419 312 E N 0.357 120.511 120.200 -0.078 0.000 2.281 312 E HA 0.217 4.567 4.350 -0.000 0.000 0.262 312 E C -0.557 175.965 176.600 -0.130 0.000 0.933 312 E CA -0.885 55.463 56.400 -0.085 0.000 0.809 312 E CB 1.614 31.268 29.700 -0.076 0.000 1.242 312 E HN 0.207 nan 8.360 nan 0.000 0.418 313 T N 1.058 115.550 114.554 -0.104 0.000 2.723 313 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 313 T C 0.110 174.730 174.700 -0.133 0.000 0.925 313 T CA -0.590 61.441 62.100 -0.115 0.000 1.030 313 T CB 0.245 69.072 68.868 -0.068 0.000 0.905 313 T HN 0.092 nan 8.240 nan 0.000 0.502 314 V N 3.802 123.587 119.914 -0.215 0.000 2.614 314 V HA 0.100 4.220 4.120 -0.000 0.000 0.291 314 V C 1.272 177.315 176.094 -0.085 0.000 1.049 314 V CA -0.223 61.957 62.300 -0.200 0.000 1.038 314 V CB 1.135 32.719 31.823 -0.398 0.000 0.980 314 V HN 0.902 nan 8.190 nan 0.000 0.481 315 D N 2.714 123.093 120.400 -0.034 0.000 2.089 315 D HA -0.010 4.629 4.640 -0.000 0.000 0.246 315 D C 0.598 176.910 176.300 0.019 0.000 1.015 315 D CA 0.848 54.845 54.000 -0.005 0.000 0.917 315 D CB 0.266 41.071 40.800 0.008 0.000 1.015 315 D HN 0.584 nan 8.370 nan 0.000 0.425 316 S N -0.655 115.069 115.700 0.040 0.000 2.457 316 S HA 0.197 4.667 4.470 -0.000 0.000 0.289 316 S C 0.502 175.159 174.600 0.095 0.000 1.163 316 S CA -0.501 57.734 58.200 0.059 0.000 1.078 316 S CB 1.565 64.797 63.200 0.054 0.000 0.987 316 S HN 0.259 nan 8.310 nan 0.000 0.482 317 S N 2.135 117.906 115.700 0.118 0.000 2.453 317 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 317 S C 0.715 175.391 174.600 0.126 0.000 1.005 317 S CA 0.343 58.648 58.200 0.174 0.000 0.949 317 S CB -0.264 63.044 63.200 0.179 0.000 0.774 317 S HN 0.703 nan 8.310 nan 0.000 0.510 318 I N 0.690 121.316 120.570 0.095 0.000 2.410 318 I HA 0.631 4.801 4.170 -0.000 0.000 0.286 318 I C -0.969 175.196 176.117 0.079 0.000 1.009 318 I CA -1.011 60.338 61.300 0.083 0.000 1.111 318 I CB 0.934 38.976 38.000 0.070 0.000 1.262 318 I HN -0.195 nan 8.210 nan 0.000 0.443 319 V N 5.996 125.961 119.914 0.085 0.000 3.019 319 V HA 0.571 4.691 4.120 -0.000 0.000 0.317 319 V C -0.087 176.059 176.094 0.087 0.000 1.094 319 V CA -0.595 61.752 62.300 0.079 0.000 1.000 319 V CB 1.939 33.807 31.823 0.075 0.000 1.060 319 V HN 0.775 nan 8.190 nan 0.000 0.443 320 Q N 2.040 121.887 119.800 0.078 0.000 3.605 320 Q HA 0.421 4.761 4.340 -0.000 0.000 0.222 320 Q C -1.119 174.921 176.000 0.067 0.000 0.915 320 Q CA -0.390 55.461 55.803 0.080 0.000 0.731 320 Q CB 1.537 30.329 28.738 0.089 0.000 1.423 320 Q HN 0.627 nan 8.270 nan 0.000 0.446 321 L N 1.196 122.453 121.223 0.057 0.000 2.558 321 L HA 0.009 4.349 4.340 -0.000 0.000 0.301 321 L C -1.889 175.017 176.870 0.059 0.000 1.267 321 L CA -1.018 53.851 54.840 0.048 0.000 0.854 321 L CB -0.485 41.599 42.059 0.042 0.000 1.103 321 L HN 0.120 nan 8.230 nan 0.000 0.522 322 P HA 0.004 nan 4.420 nan 0.000 0.269 322 P C -1.025 176.323 177.300 0.080 0.000 1.211 322 P CA 0.364 63.484 63.100 0.033 0.000 0.781 322 P CB 0.355 32.051 31.700 -0.007 0.000 0.877 323 H N 0.884 119.924 119.070 -0.050 0.000 2.947 323 H HA 0.574 5.130 4.556 -0.000 0.000 0.354 323 H C -0.970 174.310 175.328 -0.080 0.000 1.085 323 H CA -0.911 55.096 56.048 -0.069 0.000 1.253 323 H CB 1.643 31.361 29.762 -0.075 0.000 1.757 323 H HN 0.369 nan 8.280 nan 0.000 0.523 324 R N 3.682 124.148 120.500 -0.057 0.000 2.987 324 R HA 0.563 4.903 4.340 -0.000 0.000 0.248 324 R C -1.353 174.856 176.300 -0.152 0.000 1.264 324 R CA -0.923 55.101 56.100 -0.127 0.000 1.026 324 R CB 1.097 31.340 30.300 -0.095 0.000 1.286 324 R HN 0.646 nan 8.270 nan 0.000 0.483 325 I N 1.251 121.668 120.570 -0.254 0.000 2.460 325 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 325 I C -0.276 175.524 176.117 -0.528 0.000 0.989 325 I CA -0.679 60.326 61.300 -0.491 0.000 1.173 325 I CB 1.838 39.330 38.000 -0.846 0.000 1.338 325 I HN 0.457 nan 8.210 nan 0.000 0.456 326 E N 6.660 126.603 120.200 -0.430 0.000 2.346 326 E HA 0.255 4.604 4.350 -0.000 0.000 0.239 326 E C -1.291 175.235 176.600 -0.123 0.000 0.943 326 E CA -0.598 55.694 56.400 -0.180 0.000 0.751 326 E CB 0.594 30.246 29.700 -0.081 0.000 1.241 326 E HN 0.177 nan 8.360 nan 0.000 0.423 327 F N 1.885 121.834 119.950 -0.002 0.000 2.438 327 F HA 0.404 4.931 4.527 -0.000 0.000 0.360 327 F C 1.458 177.262 175.800 0.007 0.000 1.118 327 F CA -0.765 57.239 58.000 0.006 0.000 1.164 327 F CB 0.412 39.416 39.000 0.007 0.000 1.131 327 F HN 0.137 nan 8.300 nan 0.000 0.527 328 R N 1.104 121.712 120.500 0.180 0.000 1.909 328 R HA 0.211 4.551 4.340 -0.000 0.000 0.181 328 R C 1.305 177.668 176.300 0.106 0.000 1.604 328 R CA 0.678 56.847 56.100 0.115 0.000 1.298 328 R CB 0.066 30.411 30.300 0.074 0.000 0.937 328 R HN 0.570 nan 8.270 nan 0.000 0.490 329 Q N -0.852 119.003 119.800 0.092 0.000 2.101 329 Q HA 0.125 4.465 4.340 -0.000 0.000 0.236 329 Q C 0.968 177.019 176.000 0.086 0.000 0.772 329 Q CA 0.384 56.234 55.803 0.079 0.000 0.944 329 Q CB 1.246 30.020 28.738 0.060 0.000 1.171 329 Q HN 0.328 nan 8.270 nan 0.000 0.463 330 S N 0.183 115.940 115.700 0.094 0.000 2.803 330 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 330 S C 0.493 175.160 174.600 0.113 0.000 0.962 330 S CA 0.107 58.364 58.200 0.096 0.000 0.968 330 S CB -0.074 63.179 63.200 0.090 0.000 0.786 330 S HN 0.101 nan 8.310 nan 0.000 0.527 331 T N 1.190 115.817 114.554 0.122 0.000 2.916 331 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 331 T C -0.712 174.044 174.700 0.093 0.000 1.119 331 T CA -0.903 61.280 62.100 0.138 0.000 1.008 331 T CB 1.717 70.710 68.868 0.208 0.000 1.129 331 T HN 0.550 nan 8.240 nan 0.000 0.480 332 K N 0.000 120.436 120.400 0.060 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.294 56.287 0.012 0.000 0.838 332 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543