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 2a7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.044 0.000 1.182 1 V CA 0.000 62.323 62.300 0.039 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 V N 3.118 123.063 119.914 0.051 0.000 2.465 2 V HA 0.708 5.049 4.120 0.369 0.000 0.279 2 V C 1.312 177.439 176.094 0.054 0.000 1.045 2 V CA 0.837 63.167 62.300 0.050 0.000 0.938 2 V CB 1.123 32.975 31.823 0.048 0.000 0.986 2 V HN 1.662 nan 8.190 nan 0.000 0.467 3 G N 3.508 112.339 108.800 0.052 0.000 2.221 3 G HA2 -0.144 4.038 3.960 0.369 0.000 0.265 3 G HA3 -0.144 4.038 3.960 0.369 0.000 0.265 3 G C 0.465 175.410 174.900 0.075 0.000 1.041 3 G CA 0.099 45.235 45.100 0.060 0.000 0.807 3 G HN 1.323 nan 8.290 nan 0.000 0.502 4 G N -1.087 107.754 108.800 0.067 0.000 2.535 4 G HA2 0.867 5.049 3.960 0.369 0.000 0.303 4 G HA3 0.867 5.049 3.960 0.369 0.000 0.303 4 G C 0.256 175.201 174.900 0.075 0.000 1.237 4 G CA 0.549 45.696 45.100 0.078 0.000 0.986 4 G HN 1.372 nan 8.290 nan 0.000 0.494 5 T N -2.611 111.993 114.554 0.084 0.000 2.916 5 T HA 0.534 5.106 4.350 0.369 0.000 0.292 5 T C -0.401 174.333 174.700 0.057 0.000 1.055 5 T CA -0.745 61.398 62.100 0.071 0.000 1.009 5 T CB 2.218 71.138 68.868 0.085 0.000 1.118 5 T HN 0.561 nan 8.240 nan 0.000 0.497 6 E N 0.858 121.091 120.200 0.055 0.000 2.366 6 E HA 0.425 4.997 4.350 0.369 0.000 0.266 6 E C 0.252 176.910 176.600 0.097 0.000 1.015 6 E CA -0.649 55.792 56.400 0.069 0.000 0.906 6 E CB 0.413 30.172 29.700 0.098 0.000 0.979 6 E HN 0.859 nan 8.360 nan 0.000 0.443 7 A N 5.047 127.945 122.820 0.131 0.000 2.462 7 A HA 0.061 4.603 4.320 0.369 0.000 0.243 7 A C -0.043 177.621 177.584 0.133 0.000 1.076 7 A CA -0.549 51.588 52.037 0.166 0.000 0.773 7 A CB 0.473 19.643 19.000 0.283 0.000 1.010 7 A HN 0.665 nan 8.150 nan 0.000 0.493 8 Q N 1.020 120.802 119.800 -0.030 0.000 2.361 8 Q HA 0.032 4.594 4.340 0.369 0.000 0.276 8 Q C 1.190 177.104 176.000 -0.145 0.000 1.022 8 Q CA 0.102 55.836 55.803 -0.115 0.000 0.898 8 Q CB 0.335 28.970 28.738 -0.172 0.000 1.246 8 Q HN 0.844 nan 8.270 nan 0.000 0.410 9 R N 1.956 122.307 120.500 -0.248 0.000 2.170 9 R HA -0.203 4.359 4.340 0.369 0.000 0.242 9 R C 0.487 176.805 176.300 0.031 0.000 1.145 9 R CA 1.882 57.848 56.100 -0.224 0.000 0.984 9 R CB 0.225 30.435 30.300 -0.150 0.000 0.869 9 R HN 0.683 nan 8.270 nan 0.000 0.455 10 N N -1.753 116.893 118.700 -0.089 0.000 2.235 10 N HA 0.071 5.032 4.740 0.369 0.000 0.231 10 N C 0.322 175.650 175.510 -0.304 0.000 1.177 10 N CA -0.178 52.771 53.050 -0.168 0.000 0.874 10 N CB 0.725 39.041 38.487 -0.285 0.000 1.097 10 N HN -0.127 nan 8.380 nan 0.000 0.518 11 S N -0.449 114.983 115.700 -0.447 0.000 2.387 11 S HA 0.050 4.741 4.470 0.369 0.000 0.226 11 S C -0.256 173.699 174.600 -1.076 0.000 1.026 11 S CA 0.648 58.280 58.200 -0.947 0.000 0.972 11 S CB -0.173 62.178 63.200 -1.415 0.000 0.814 11 S HN 0.624 nan 8.310 nan 0.000 0.477 12 W N 1.791 122.969 121.300 -0.203 0.000 1.759 12 W HA 0.375 5.260 4.660 0.375 0.000 0.291 12 W C -2.254 174.242 176.519 -0.039 0.000 0.855 12 W CA -1.597 55.619 57.345 -0.215 0.000 2.167 12 W CB 0.481 29.769 29.460 -0.286 0.000 2.351 12 W HN 0.086 nan 8.180 nan 0.000 0.423 13 P HA -0.146 nan 4.420 nan 0.000 0.230 13 P C 1.443 178.842 177.300 0.164 0.000 1.158 13 P CA 1.395 64.569 63.100 0.124 0.000 0.769 13 P CB 0.269 31.986 31.700 0.029 0.000 0.807 14 S N -1.849 113.973 115.700 0.204 0.000 2.558 14 S HA -0.005 4.686 4.470 0.369 0.000 0.217 14 S C 1.094 175.824 174.600 0.216 0.000 0.975 14 S CA -0.298 58.020 58.200 0.196 0.000 0.912 14 S CB -0.727 62.594 63.200 0.201 0.000 0.776 14 S HN 0.055 nan 8.310 nan 0.000 0.526 15 Q N 1.896 121.855 119.800 0.264 0.000 2.311 15 Q HA 0.459 5.021 4.340 0.369 0.000 0.272 15 Q C -0.372 175.803 176.000 0.291 0.000 1.012 15 Q CA -0.206 55.750 55.803 0.254 0.000 0.891 15 Q CB 0.339 29.206 28.738 0.215 0.000 1.201 15 Q HN 0.622 nan 8.270 nan 0.000 0.391 16 I N -0.128 120.616 120.570 0.290 0.000 2.957 16 I HA 0.673 5.064 4.170 0.369 0.000 0.310 16 I C -0.759 175.594 176.117 0.392 0.000 1.063 16 I CA -0.779 60.690 61.300 0.280 0.000 1.033 16 I CB 2.376 40.462 38.000 0.142 0.000 1.230 16 I HN 0.454 nan 8.210 nan 0.000 0.447 17 S N 3.518 119.344 115.700 0.209 0.000 2.433 17 S HA 0.676 5.368 4.470 0.369 0.000 0.310 17 S C -0.886 173.736 174.600 0.038 0.000 1.097 17 S CA -0.558 57.717 58.200 0.124 0.000 1.103 17 S CB 0.492 63.545 63.200 -0.244 0.000 0.992 17 S HN 0.727 nan 8.310 nan 0.000 0.469 18 L N 5.880 127.105 121.223 0.002 0.000 2.264 18 L HA 0.560 5.122 4.340 0.369 0.000 0.289 18 L C -0.493 176.394 176.870 0.029 0.000 1.044 18 L CA 0.410 55.256 54.840 0.011 0.000 0.807 18 L CB 1.085 43.128 42.059 -0.027 0.000 1.192 18 L HN 0.749 nan 8.230 nan 0.000 0.425 19 Q N 4.253 124.155 119.800 0.170 0.000 2.413 19 Q HA 0.473 5.035 4.340 0.369 0.000 0.276 19 Q C -1.679 174.596 176.000 0.459 0.000 1.099 19 Q CA -0.788 55.141 55.803 0.211 0.000 0.814 19 Q CB 2.600 31.420 28.738 0.137 0.000 1.379 19 Q HN 0.660 nan 8.270 nan 0.000 0.436 20 Y N -1.810 118.675 120.300 0.307 0.000 2.509 20 Y HA 0.734 5.496 4.550 0.354 0.000 0.341 20 Y C -0.625 175.277 175.900 0.003 0.000 1.038 20 Y CA -1.575 56.586 58.100 0.101 0.000 1.089 20 Y CB 1.012 39.342 38.460 -0.218 0.000 1.241 20 Y HN 0.473 nan 8.280 nan 0.000 0.468 21 R N 1.965 122.292 120.500 -0.288 0.000 2.347 21 R HA 0.470 5.031 4.340 0.369 0.000 0.304 21 R C -1.145 174.936 176.300 -0.367 0.000 1.072 21 R CA 0.131 55.703 56.100 -0.880 0.000 0.980 21 R CB 0.208 29.940 30.300 -0.947 0.000 0.986 21 R HN 0.857 nan 8.270 nan 0.000 0.448 22 S N 3.029 118.478 115.700 -0.420 0.000 2.789 22 S HA 0.623 5.315 4.470 0.369 0.000 0.286 22 S C 0.480 174.952 174.600 -0.213 0.000 1.153 22 S CA -0.309 57.780 58.200 -0.184 0.000 1.084 22 S CB 1.252 64.388 63.200 -0.107 0.000 1.036 22 S HN 1.065 nan 8.310 nan 0.000 0.484 23 G N 3.629 112.327 108.800 -0.169 0.000 2.591 23 G HA2 -0.366 3.816 3.960 0.369 0.000 0.298 23 G HA3 -0.366 3.816 3.960 0.369 0.000 0.298 23 G C 0.944 175.722 174.900 -0.203 0.000 1.195 23 G CA 0.728 45.738 45.100 -0.149 0.000 0.989 23 G HN 2.055 nan 8.290 nan 0.000 0.551 24 S N 0.059 115.661 115.700 -0.164 0.000 2.605 24 S HA 0.548 5.239 4.470 0.369 0.000 0.217 24 S C 0.901 175.387 174.600 -0.190 0.000 0.958 24 S CA 1.084 59.189 58.200 -0.158 0.000 0.919 24 S CB -0.115 63.031 63.200 -0.091 0.000 0.780 24 S HN 2.049 nan 8.310 nan 0.000 0.507 25 S N -0.517 115.028 115.700 -0.258 0.000 2.841 25 S HA 0.825 5.517 4.470 0.369 0.000 0.318 25 S C -1.534 172.785 174.600 -0.468 0.000 1.127 25 S CA -1.071 57.000 58.200 -0.215 0.000 0.883 25 S CB 0.350 63.493 63.200 -0.095 0.000 1.271 25 S HN 0.472 nan 8.310 nan 0.000 0.567 26 W N -0.342 120.866 121.300 -0.152 0.000 2.819 26 W HA 0.763 5.643 4.660 0.367 0.000 0.337 26 W C -0.395 175.963 176.519 -0.270 0.000 1.077 26 W CA -0.610 56.609 57.345 -0.210 0.000 1.226 26 W CB 2.208 31.585 29.460 -0.139 0.000 1.419 26 W HN 0.965 nan 8.180 nan 0.000 0.502 27 A N 1.551 124.221 122.820 -0.251 0.000 2.343 27 A HA 0.478 5.020 4.320 0.369 0.000 0.316 27 A C -1.337 176.126 177.584 -0.202 0.000 1.104 27 A CA -0.829 51.018 52.037 -0.316 0.000 0.768 27 A CB 0.470 19.107 19.000 -0.605 0.000 1.213 27 A HN 0.771 nan 8.150 nan 0.000 0.456 28 H N 1.261 120.271 119.070 -0.100 0.000 2.964 28 H HA 0.294 4.996 4.556 0.244 0.000 0.328 28 H C 0.955 176.350 175.328 0.112 0.000 1.030 28 H CA 1.884 57.920 56.048 -0.020 0.000 1.445 28 H CB 1.023 30.734 29.762 -0.085 0.000 1.449 28 H HN 0.582 nan 8.280 nan 0.000 0.581 29 T N 2.949 117.301 114.554 -0.337 0.000 2.989 29 T HA 0.245 4.816 4.350 0.369 0.000 0.250 29 T C -0.420 174.169 174.700 -0.183 0.000 0.981 29 T CA 0.508 62.594 62.100 -0.024 0.000 0.980 29 T CB 0.193 69.273 68.868 0.354 0.000 1.133 29 T HN 0.616 nan 8.240 nan 0.000 0.489 30 c N 0.143 118.469 118.600 -0.456 0.000 3.288 30 c HA 0.783 5.575 4.570 0.369 0.000 0.318 30 c C 0.739 174.810 174.090 -0.031 0.000 1.356 30 c CA -1.047 55.197 56.329 -0.141 0.000 1.359 30 c CB 1.230 43.680 42.510 -0.100 0.000 1.688 30 c HN 0.557 nan 8.230 nan 0.000 0.467 31 G N -0.122 108.778 108.800 0.166 0.000 2.535 31 G HA2 0.756 4.937 3.960 0.369 0.000 0.303 31 G HA3 0.756 4.937 3.960 0.369 0.000 0.303 31 G C -0.231 174.730 174.900 0.101 0.000 1.237 31 G CA 0.275 45.521 45.100 0.245 0.000 0.986 31 G HN 1.395 nan 8.290 nan 0.000 0.494 32 G N -2.166 106.708 108.800 0.123 0.000 2.559 32 G HA2 0.539 4.720 3.960 0.369 0.000 0.291 32 G HA3 0.539 4.720 3.960 0.369 0.000 0.291 32 G C -1.372 173.582 174.900 0.091 0.000 1.424 32 G CA -0.398 44.741 45.100 0.066 0.000 0.786 32 G HN 0.671 nan 8.290 nan 0.000 0.485 33 T N 0.828 115.425 114.554 0.071 0.000 2.809 33 T HA 0.433 5.004 4.350 0.369 0.000 0.284 33 T C -0.492 174.267 174.700 0.098 0.000 0.992 33 T CA -0.346 61.807 62.100 0.088 0.000 0.957 33 T CB 1.569 70.472 68.868 0.057 0.000 0.942 33 T HN 0.526 nan 8.240 nan 0.000 0.439 34 L N 5.592 126.883 121.223 0.113 0.000 2.418 34 L HA 0.369 4.930 4.340 0.369 0.000 0.274 34 L C 0.854 177.789 176.870 0.108 0.000 1.135 34 L CA 0.386 55.292 54.840 0.109 0.000 0.870 34 L CB -0.092 42.028 42.059 0.102 0.000 1.154 34 L HN 0.782 nan 8.230 nan 0.000 0.462 35 I N 0.733 121.373 120.570 0.118 0.000 4.323 35 I HA 0.407 4.799 4.170 0.369 0.000 0.328 35 I C 0.444 176.620 176.117 0.098 0.000 1.310 35 I CA -0.241 61.114 61.300 0.093 0.000 1.186 35 I CB 0.047 38.083 38.000 0.060 0.000 1.130 35 I HN 0.384 nan 8.210 nan 0.000 0.411 36 R N 1.118 121.714 120.500 0.160 0.000 2.855 36 R HA 0.400 4.962 4.340 0.369 0.000 0.266 36 R C 0.082 176.470 176.300 0.146 0.000 1.034 36 R CA -0.630 55.572 56.100 0.169 0.000 0.944 36 R CB 0.967 31.440 30.300 0.288 0.000 1.219 36 R HN 0.064 nan 8.270 nan 0.000 0.474 37 Q N 0.836 120.700 119.800 0.106 0.000 2.291 37 Q HA -0.130 4.431 4.340 0.369 0.000 0.206 37 Q C 0.576 176.595 176.000 0.032 0.000 0.976 37 Q CA 1.529 57.369 55.803 0.061 0.000 0.875 37 Q CB 0.109 28.872 28.738 0.042 0.000 0.927 37 Q HN 0.424 nan 8.270 nan 0.000 0.450 38 N N -1.758 116.962 118.700 0.033 0.000 2.291 38 N HA 0.040 5.001 4.740 0.369 0.000 0.244 38 N C -1.366 173.981 175.510 -0.272 0.000 1.216 38 N CA -0.142 52.829 53.050 -0.131 0.000 0.879 38 N CB 0.026 38.383 38.487 -0.216 0.000 1.167 38 N HN 0.057 nan 8.380 nan 0.000 0.515 39 W N 0.148 121.439 121.300 -0.015 0.000 2.957 39 W HA 0.594 5.469 4.660 0.358 0.000 0.336 39 W C -0.973 175.538 176.519 -0.013 0.000 1.087 39 W CA -0.757 56.575 57.345 -0.023 0.000 1.235 39 W CB 1.968 31.406 29.460 -0.037 0.000 1.399 39 W HN -0.319 nan 8.180 nan 0.000 0.480 40 V N 4.510 124.578 119.914 0.258 0.000 2.555 40 V HA 0.442 4.784 4.120 0.369 0.000 0.302 40 V C -0.166 176.018 176.094 0.149 0.000 1.038 40 V CA -1.115 61.277 62.300 0.154 0.000 0.887 40 V CB 1.810 33.679 31.823 0.076 0.000 0.991 40 V HN 0.601 nan 8.190 nan 0.000 0.434 41 M N 4.254 123.913 119.600 0.099 0.000 2.157 41 M HA 0.569 5.271 4.480 0.369 0.000 0.354 41 M C -0.276 176.033 176.300 0.016 0.000 1.170 41 M CA 0.463 55.803 55.300 0.068 0.000 1.060 41 M CB 1.262 33.896 32.600 0.057 0.000 1.615 41 M HN 0.852 nan 8.290 nan 0.000 0.460 42 T N 2.756 117.293 114.554 -0.030 0.000 2.618 42 T HA 0.809 5.381 4.350 0.369 0.000 0.286 42 T C -1.479 173.108 174.700 -0.189 0.000 1.027 42 T CA -0.475 61.563 62.100 -0.102 0.000 1.063 42 T CB 1.383 70.172 68.868 -0.131 0.000 1.440 42 T HN 0.787 nan 8.240 nan 0.000 0.505 43 A N 0.543 123.186 122.820 -0.294 0.000 2.327 43 A HA 0.716 5.257 4.320 0.369 0.000 0.283 43 A C 1.516 178.768 177.584 -0.554 0.000 1.127 43 A CA 0.247 52.020 52.037 -0.439 0.000 0.810 43 A CB 0.257 18.916 19.000 -0.568 0.000 1.066 43 A HN 1.179 nan 8.150 nan 0.000 0.492 44 A N 1.409 123.808 122.820 -0.702 0.000 1.917 44 A HA -0.218 4.324 4.320 0.369 0.000 0.219 44 A C 1.850 178.986 177.584 -0.746 0.000 1.182 44 A CA 2.009 53.519 52.037 -0.879 0.000 0.633 44 A CB -1.155 16.883 19.000 -1.604 0.000 0.819 44 A HN 1.128 nan 8.150 nan 0.000 0.448 45 H N -1.739 116.896 119.070 -0.724 0.000 2.489 45 H HA -0.095 4.692 4.556 0.384 0.000 0.293 45 H C 1.866 177.162 175.328 -0.053 0.000 1.066 45 H CA 1.413 57.369 56.048 -0.153 0.000 1.305 45 H CB -0.794 29.011 29.762 0.072 0.000 1.386 45 H HN 0.430 nan 8.280 nan 0.000 0.551 46 c N 1.504 119.797 118.600 -0.511 0.000 2.432 46 c HA -0.007 4.785 4.570 0.369 0.000 0.282 46 c C 2.356 176.339 174.090 -0.178 0.000 1.388 46 c CA 0.851 56.996 56.329 -0.308 0.000 1.777 46 c CB -0.635 41.644 42.510 -0.386 0.000 1.882 46 c HN 0.691 nan 8.230 nan 0.000 0.520 47 V N -3.352 116.436 119.914 -0.210 0.000 3.070 47 V HA 0.283 4.625 4.120 0.369 0.000 0.345 47 V C 0.823 176.966 176.094 0.082 0.000 1.403 47 V CA 0.331 62.526 62.300 -0.174 0.000 1.155 47 V CB -0.522 31.058 31.823 -0.405 0.000 1.140 47 V HN 0.187 nan 8.190 nan 0.000 0.505 48 D N 1.674 122.164 120.400 0.149 0.000 2.144 48 D HA -0.040 4.822 4.640 0.369 0.000 0.200 48 D C 1.187 177.601 176.300 0.191 0.000 0.978 48 D CA 0.955 55.088 54.000 0.222 0.000 0.833 48 D CB 0.137 41.108 40.800 0.284 0.000 0.961 48 D HN 0.517 nan 8.370 nan 0.000 0.470 49 R N 1.423 122.041 120.500 0.197 0.000 2.543 49 R HA 0.094 4.656 4.340 0.369 0.000 0.277 49 R C 0.431 176.824 176.300 0.155 0.000 1.074 49 R CA -0.089 56.089 56.100 0.130 0.000 1.076 49 R CB 0.667 30.993 30.300 0.042 0.000 0.993 49 R HN -0.027 nan 8.270 nan 0.000 0.459 50 E N 3.647 123.883 120.200 0.060 0.000 2.515 50 E HA 0.059 4.631 4.350 0.369 0.000 0.315 50 E C -0.087 176.480 176.600 -0.055 0.000 1.523 50 E CA 0.125 56.555 56.400 0.050 0.000 1.704 50 E CB -0.213 29.504 29.700 0.029 0.000 1.395 50 E HN 0.346 nan 8.360 nan 0.000 0.490 51 L N -0.067 121.040 121.223 -0.194 0.000 2.400 51 L HA 0.332 4.894 4.340 0.369 0.000 0.264 51 L C 0.783 177.356 176.870 -0.496 0.000 1.061 51 L CA -0.734 53.822 54.840 -0.473 0.000 0.799 51 L CB 0.977 42.522 42.059 -0.857 0.000 1.240 51 L HN -0.113 nan 8.230 nan 0.000 0.461 52 T N 1.291 115.634 114.554 -0.351 0.000 2.749 52 T HA 0.429 5.001 4.350 0.369 0.000 0.295 52 T C -0.589 174.046 174.700 -0.108 0.000 0.936 52 T CA 0.017 62.031 62.100 -0.144 0.000 1.060 52 T CB -0.151 68.685 68.868 -0.054 0.000 0.904 52 T HN 0.089 nan 8.240 nan 0.000 0.500 53 F N 3.095 123.204 119.950 0.266 0.000 2.492 53 F HA 0.637 5.382 4.527 0.362 0.000 0.327 53 F C 0.797 176.735 175.800 0.231 0.000 1.079 53 F CA -1.189 56.980 58.000 0.282 0.000 0.967 53 F CB 1.530 40.620 39.000 0.149 0.000 1.169 53 F HN 0.440 nan 8.300 nan 0.000 0.472 54 R N 0.439 121.131 120.500 0.319 0.000 2.867 54 R HA 0.916 5.477 4.340 0.369 0.000 0.268 54 R C -2.232 174.063 176.300 -0.008 0.000 1.014 54 R CA -0.961 55.128 56.100 -0.018 0.000 0.946 54 R CB 1.676 31.655 30.300 -0.535 0.000 1.208 54 R HN 0.416 nan 8.270 nan 0.000 0.477 55 V N 1.692 121.573 119.914 -0.055 0.000 2.513 55 V HA 0.426 4.768 4.120 0.369 0.000 0.299 55 V C -0.612 175.419 176.094 -0.105 0.000 1.035 55 V CA -0.737 61.534 62.300 -0.048 0.000 0.889 55 V CB 1.950 33.757 31.823 -0.028 0.000 0.988 55 V HN 0.566 nan 8.190 nan 0.000 0.440 56 V N 5.507 125.350 119.914 -0.117 0.000 2.409 56 V HA 0.553 4.895 4.120 0.369 0.000 0.291 56 V C -0.079 175.936 176.094 -0.133 0.000 1.020 56 V CA -0.633 61.529 62.300 -0.229 0.000 0.848 56 V CB 1.625 33.273 31.823 -0.292 0.000 0.990 56 V HN 0.731 nan 8.190 nan 0.000 0.430 57 V N 1.572 121.399 119.914 -0.145 0.000 2.975 57 V HA 0.993 5.335 4.120 0.369 0.000 0.318 57 V C 0.988 177.050 176.094 -0.053 0.000 1.077 57 V CA 0.082 62.362 62.300 -0.032 0.000 1.000 57 V CB 1.159 32.978 31.823 -0.006 0.000 1.066 57 V HN 1.613 nan 8.190 nan 0.000 0.452 58 G N 1.113 109.951 108.800 0.062 0.000 2.198 58 G HA2 -0.241 3.940 3.960 0.369 0.000 0.260 58 G HA3 -0.241 3.940 3.960 0.369 0.000 0.260 58 G C -0.080 174.843 174.900 0.039 0.000 1.025 58 G CA 0.713 45.858 45.100 0.076 0.000 0.769 58 G HN 1.427 nan 8.290 nan 0.000 0.507 59 E N -1.139 119.136 120.200 0.125 0.000 2.231 59 E HA 0.688 5.260 4.350 0.369 0.000 0.277 59 E C 0.695 177.566 176.600 0.452 0.000 0.999 59 E CA -0.812 55.673 56.400 0.142 0.000 0.827 59 E CB 1.003 30.672 29.700 -0.052 0.000 1.101 59 E HN 0.382 nan 8.360 nan 0.000 0.393 60 H N 2.501 121.740 119.070 0.282 0.000 2.348 60 H HA 0.353 5.133 4.556 0.373 0.000 0.233 60 H C -0.594 175.001 175.328 0.445 0.000 0.889 60 H CA 0.014 56.285 56.048 0.372 0.000 1.034 60 H CB 0.551 30.414 29.762 0.168 0.000 1.393 60 H HN 0.372 nan 8.280 nan 0.000 0.422 61 N N 1.203 120.012 118.700 0.182 0.000 2.443 61 N HA 0.124 5.085 4.740 0.369 0.000 0.269 61 N C 0.347 175.853 175.510 -0.007 0.000 0.985 61 N CA -0.150 52.952 53.050 0.087 0.000 0.921 61 N CB 1.293 39.843 38.487 0.106 0.000 1.195 61 N HN 0.379 nan 8.380 nan 0.000 0.492 62 L N 2.784 123.937 121.223 -0.117 0.000 2.456 62 L HA -0.014 4.547 4.340 0.369 0.000 0.224 62 L C 0.502 177.321 176.870 -0.085 0.000 1.148 62 L CA 0.886 55.589 54.840 -0.228 0.000 0.825 62 L CB -0.059 41.781 42.059 -0.365 0.000 0.937 62 L HN 0.485 nan 8.230 nan 0.000 0.450 63 N N -1.384 117.298 118.700 -0.030 0.000 2.187 63 N HA 0.127 5.088 4.740 0.369 0.000 0.212 63 N C -0.499 175.019 175.510 0.013 0.000 1.152 63 N CA -0.020 53.028 53.050 -0.004 0.000 0.872 63 N CB 0.734 39.224 38.487 0.006 0.000 1.025 63 N HN 0.253 nan 8.380 nan 0.000 0.514 64 Q N -0.181 119.632 119.800 0.021 0.000 2.416 64 Q HA 0.279 4.841 4.340 0.369 0.000 0.281 64 Q C -1.458 174.563 176.000 0.036 0.000 1.067 64 Q CA -0.965 54.857 55.803 0.031 0.000 0.809 64 Q CB 1.715 30.480 28.738 0.044 0.000 1.418 64 Q HN 0.015 nan 8.270 nan 0.000 0.411 65 N N 1.256 119.975 118.700 0.032 0.000 2.452 65 N HA -0.007 4.954 4.740 0.369 0.000 0.266 65 N C -0.360 175.162 175.510 0.020 0.000 1.175 65 N CA 0.633 53.702 53.050 0.032 0.000 0.945 65 N CB 0.630 39.132 38.487 0.025 0.000 1.063 65 N HN 0.525 nan 8.380 nan 0.000 0.472 66 D N 2.719 123.124 120.400 0.008 0.000 2.354 66 D HA 0.104 4.965 4.640 0.369 0.000 0.209 66 D C 0.886 177.135 176.300 -0.086 0.000 1.015 66 D CA 0.670 54.655 54.000 -0.026 0.000 0.867 66 D CB 0.099 40.889 40.800 -0.017 0.000 0.933 66 D HN 0.816 nan 8.370 nan 0.000 0.520 67 G N 1.596 110.359 108.800 -0.062 0.000 2.155 67 G HA2 -0.314 3.867 3.960 0.369 0.000 0.257 67 G HA3 -0.314 3.867 3.960 0.369 0.000 0.257 67 G C 1.027 175.851 174.900 -0.127 0.000 0.983 67 G CA 1.284 46.341 45.100 -0.072 0.000 0.676 67 G HN 0.432 nan 8.290 nan 0.000 0.528 68 T N -3.067 111.378 114.554 -0.183 0.000 3.041 68 T HA 0.440 5.012 4.350 0.369 0.000 0.276 68 T C 0.401 175.001 174.700 -0.165 0.000 0.948 68 T CA 0.528 62.481 62.100 -0.245 0.000 0.885 68 T CB 0.823 69.338 68.868 -0.590 0.000 1.175 68 T HN 0.317 nan 8.240 nan 0.000 0.529 69 E N 2.125 122.219 120.200 -0.175 0.000 2.373 69 E HA 0.438 5.010 4.350 0.369 0.000 0.267 69 E C -0.320 176.061 176.600 -0.365 0.000 1.032 69 E CA 0.136 56.338 56.400 -0.330 0.000 0.889 69 E CB 0.537 29.942 29.700 -0.492 0.000 0.984 69 E HN 0.485 nan 8.360 nan 0.000 0.425 70 Q N 1.702 121.243 119.800 -0.432 0.000 2.353 70 Q HA 0.420 4.981 4.340 0.369 0.000 0.268 70 Q C -1.277 174.431 176.000 -0.486 0.000 1.045 70 Q CA -0.713 54.899 55.803 -0.319 0.000 0.811 70 Q CB 1.610 30.269 28.738 -0.131 0.000 1.305 70 Q HN 0.500 nan 8.270 nan 0.000 0.447 71 Y N 0.479 120.714 120.300 -0.108 0.000 2.352 71 Y HA 0.636 5.407 4.550 0.369 0.000 0.339 71 Y C -0.347 175.464 175.900 -0.149 0.000 0.992 71 Y CA -0.942 57.054 58.100 -0.173 0.000 1.100 71 Y CB 1.883 40.203 38.460 -0.234 0.000 1.192 71 Y HN 0.356 nan 8.280 nan 0.000 0.458 72 V N 2.597 122.490 119.914 -0.035 0.000 2.808 72 V HA 0.787 5.129 4.120 0.369 0.000 0.308 72 V C -0.089 175.970 176.094 -0.059 0.000 1.099 72 V CA -0.590 61.683 62.300 -0.044 0.000 0.920 72 V CB 1.819 33.613 31.823 -0.049 0.000 1.014 72 V HN 0.910 nan 8.190 nan 0.000 0.425 73 G N 4.105 112.885 108.800 -0.035 0.000 2.544 73 G HA2 0.449 4.631 3.960 0.369 0.000 0.242 73 G HA3 0.449 4.631 3.960 0.369 0.000 0.242 73 G C -0.441 174.459 174.900 0.001 0.000 1.247 73 G CA -0.277 44.824 45.100 0.002 0.000 0.840 73 G HN 0.915 nan 8.290 nan 0.000 0.578 74 V N 1.651 121.598 119.914 0.054 0.000 2.408 74 V HA 0.124 4.466 4.120 0.369 0.000 0.267 74 V C 1.191 177.297 176.094 0.020 0.000 1.047 74 V CA -0.007 62.311 62.300 0.031 0.000 0.937 74 V CB 1.154 33.036 31.823 0.097 0.000 0.999 74 V HN 1.008 nan 8.190 nan 0.000 0.472 75 Q N 4.328 124.095 119.800 -0.054 0.000 2.297 75 Q HA 0.157 4.718 4.340 0.369 0.000 0.203 75 Q C 0.755 176.725 176.000 -0.049 0.000 0.931 75 Q CA 0.823 56.592 55.803 -0.057 0.000 0.885 75 Q CB 0.509 29.180 28.738 -0.110 0.000 0.991 75 Q HN 0.685 nan 8.270 nan 0.000 0.498 76 K N 0.205 120.556 120.400 -0.082 0.000 2.542 76 K HA 0.422 4.964 4.320 0.369 0.000 0.259 76 K C -1.791 174.806 176.600 -0.005 0.000 0.932 76 K CA -0.516 55.749 56.287 -0.036 0.000 0.820 76 K CB 1.589 34.053 32.500 -0.059 0.000 1.345 76 K HN 0.062 nan 8.250 nan 0.000 0.432 77 I N 3.887 124.488 120.570 0.051 0.000 2.418 77 I HA 0.293 4.684 4.170 0.369 0.000 0.287 77 I C -0.860 175.326 176.117 0.114 0.000 1.008 77 I CA -1.139 60.202 61.300 0.069 0.000 1.104 77 I CB 2.021 40.048 38.000 0.045 0.000 1.264 77 I HN 0.225 nan 8.210 nan 0.000 0.438 78 V N 7.421 127.435 119.914 0.166 0.000 2.304 78 V HA 0.298 4.640 4.120 0.369 0.000 0.278 78 V C 0.155 176.408 176.094 0.266 0.000 1.018 78 V CA -0.644 61.772 62.300 0.194 0.000 0.814 78 V CB 1.508 33.431 31.823 0.165 0.000 1.021 78 V HN 0.389 nan 8.190 nan 0.000 0.440 79 V N 3.853 123.894 119.914 0.212 0.000 2.686 79 V HA 0.261 4.603 4.120 0.369 0.000 0.295 79 V C 0.646 176.878 176.094 0.230 0.000 1.057 79 V CA -0.668 61.736 62.300 0.172 0.000 1.012 79 V CB 1.268 33.163 31.823 0.121 0.000 1.006 79 V HN 0.810 nan 8.190 nan 0.000 0.477 80 H N 7.103 126.134 119.070 -0.066 0.000 3.034 80 H HA 0.041 4.817 4.556 0.367 0.000 0.324 80 H C -1.664 173.610 175.328 -0.091 0.000 1.015 80 H CA -1.163 54.677 56.048 -0.346 0.000 1.429 80 H CB 1.669 30.980 29.762 -0.752 0.000 1.429 80 H HN 0.373 nan 8.280 nan 0.000 0.585 81 P HA -0.126 nan 4.420 nan 0.000 0.225 81 P C 0.278 177.720 177.300 0.237 0.000 1.148 81 P CA 1.133 64.216 63.100 -0.028 0.000 0.779 81 P CB 0.033 31.667 31.700 -0.109 0.000 0.780 82 Y N -2.958 117.423 120.300 0.135 0.000 2.457 82 Y HA 0.154 4.926 4.550 0.371 0.000 0.263 82 Y C 1.220 177.080 175.900 -0.066 0.000 1.164 82 Y CA -1.892 56.079 58.100 -0.214 0.000 1.274 82 Y CB -1.311 36.594 38.460 -0.925 0.000 1.097 82 Y HN 0.068 nan 8.280 nan 0.000 0.523 83 W N 3.375 124.742 121.300 0.111 0.000 2.223 83 W HA 0.108 5.001 4.660 0.388 0.000 0.334 83 W C -0.570 176.008 176.519 0.098 0.000 1.334 83 W CA 0.318 57.739 57.345 0.128 0.000 1.246 83 W CB 0.637 30.151 29.460 0.091 0.000 1.184 83 W HN 0.066 nan 8.180 nan 0.000 0.563 84 N N 3.930 122.106 118.700 -0.873 0.000 2.504 84 N HA 0.049 5.010 4.740 0.369 0.000 0.280 84 N C 0.521 175.206 175.510 -1.374 0.000 1.052 84 N CA -0.189 52.346 53.050 -0.859 0.000 0.887 84 N CB 1.672 39.919 38.487 -0.400 0.000 1.323 84 N HN 0.462 nan 8.380 nan 0.000 0.509 85 T N 1.097 115.012 114.554 -1.065 0.000 2.849 85 T HA -0.087 4.485 4.350 0.369 0.000 0.270 85 T C 0.362 174.842 174.700 -0.367 0.000 1.066 85 T CA 1.406 63.150 62.100 -0.595 0.000 1.130 85 T CB -0.064 68.781 68.868 -0.038 0.000 0.864 85 T HN 0.477 nan 8.240 nan 0.000 0.481 86 D N 0.755 120.956 120.400 -0.331 0.000 2.328 86 D HA 0.099 4.961 4.640 0.369 0.000 0.226 86 D C 0.203 176.370 176.300 -0.223 0.000 1.066 86 D CA 0.353 54.229 54.000 -0.207 0.000 0.861 86 D CB 0.204 40.917 40.800 -0.144 0.000 0.912 86 D HN 0.377 nan 8.370 nan 0.000 0.521 87 D N 0.494 120.697 120.400 -0.328 0.000 2.846 87 D HA -0.021 4.841 4.640 0.369 0.000 0.279 87 D C 0.983 177.120 176.300 -0.272 0.000 1.222 87 D CA -0.323 53.525 54.000 -0.254 0.000 0.769 87 D CB 0.364 41.046 40.800 -0.195 0.000 1.299 87 D HN -0.232 nan 8.370 nan 0.000 0.537 88 V N 1.727 121.498 119.914 -0.238 0.000 2.490 88 V HA -0.136 4.206 4.120 0.369 0.000 0.250 88 V C 2.082 178.103 176.094 -0.123 0.000 1.061 88 V CA 2.514 64.781 62.300 -0.055 0.000 1.064 88 V CB -0.237 31.553 31.823 -0.054 0.000 0.670 88 V HN 0.477 nan 8.190 nan 0.000 0.461 89 A N -0.402 122.251 122.820 -0.278 0.000 2.125 89 A HA 0.078 4.620 4.320 0.369 0.000 0.219 89 A C 2.309 179.860 177.584 -0.055 0.000 1.156 89 A CA 1.611 53.513 52.037 -0.224 0.000 0.671 89 A CB -0.665 18.212 19.000 -0.205 0.000 0.794 89 A HN 0.836 nan 8.150 nan 0.000 0.459 90 A N -1.402 121.402 122.820 -0.027 0.000 2.119 90 A HA 0.427 4.968 4.320 0.369 0.000 0.217 90 A C 1.666 179.243 177.584 -0.012 0.000 1.153 90 A CA 1.566 53.620 52.037 0.029 0.000 0.692 90 A CB -0.863 18.189 19.000 0.087 0.000 0.799 90 A HN 2.049 nan 8.150 nan 0.000 0.458 91 G N -2.360 106.465 108.800 0.041 0.000 2.512 91 G HA2 -0.054 4.128 3.960 0.369 0.000 0.210 91 G HA3 -0.054 4.128 3.960 0.369 0.000 0.210 91 G C 0.161 175.123 174.900 0.102 0.000 1.295 91 G CA -0.015 45.050 45.100 -0.058 0.000 0.934 91 G HN 1.120 nan 8.290 nan 0.000 0.554 92 Y N -1.331 119.020 120.300 0.085 0.000 4.177 92 Y HA -0.155 4.615 4.550 0.367 0.000 0.227 92 Y C 0.854 176.659 175.900 -0.159 0.000 1.154 92 Y CA 1.042 59.046 58.100 -0.160 0.000 1.887 92 Y CB -1.816 36.604 38.460 -0.066 0.000 1.594 92 Y HN 0.759 nan 8.280 nan 0.000 0.668 93 D N 1.626 121.962 120.400 -0.106 0.000 2.558 93 D HA 0.488 5.350 4.640 0.369 0.000 0.221 93 D C -0.076 175.925 176.300 -0.498 0.000 1.143 93 D CA 0.339 54.087 54.000 -0.421 0.000 1.010 93 D CB -0.323 40.369 40.800 -0.180 0.000 1.068 93 D HN 0.467 nan 8.370 nan 0.000 0.511 94 I N 0.815 121.045 120.570 -0.566 0.000 2.842 94 I HA 0.647 5.039 4.170 0.369 0.000 0.297 94 I C -1.936 173.992 176.117 -0.315 0.000 1.380 94 I CA -0.578 60.441 61.300 -0.468 0.000 1.018 94 I CB 1.757 39.358 38.000 -0.665 0.000 1.311 94 I HN 0.242 nan 8.210 nan 0.000 0.439 95 A N 7.001 129.764 122.820 -0.095 0.000 2.594 95 A HA 0.800 5.342 4.320 0.369 0.000 0.295 95 A C -2.139 175.554 177.584 0.183 0.000 1.071 95 A CA -0.535 51.558 52.037 0.094 0.000 0.685 95 A CB 1.748 20.702 19.000 -0.077 0.000 1.285 95 A HN 0.602 nan 8.150 nan 0.000 0.405 96 L N 1.471 122.850 121.223 0.260 0.000 2.346 96 L HA 0.610 5.172 4.340 0.369 0.000 0.276 96 L C -1.013 176.035 176.870 0.298 0.000 1.006 96 L CA -0.602 54.386 54.840 0.246 0.000 0.817 96 L CB 1.722 43.849 42.059 0.114 0.000 1.272 96 L HN 0.611 nan 8.230 nan 0.000 0.421 97 L N 3.323 124.708 121.223 0.270 0.000 2.325 97 L HA 0.550 5.112 4.340 0.369 0.000 0.281 97 L C -0.136 176.687 176.870 -0.078 0.000 1.004 97 L CA -0.520 54.370 54.840 0.083 0.000 0.823 97 L CB 1.770 43.823 42.059 -0.010 0.000 1.236 97 L HN 0.569 nan 8.230 nan 0.000 0.415 98 R N 3.552 123.761 120.500 -0.485 0.000 2.265 98 R HA 0.546 5.108 4.340 0.369 0.000 0.314 98 R C -0.797 175.202 176.300 -0.501 0.000 1.053 98 R CA -0.483 54.980 56.100 -1.062 0.000 0.931 98 R CB 0.742 30.203 30.300 -1.399 0.000 1.024 98 R HN 0.600 nan 8.270 nan 0.000 0.457 99 L N 3.563 124.532 121.223 -0.424 0.000 2.399 99 L HA 0.298 4.859 4.340 0.369 0.000 0.266 99 L C 1.368 178.118 176.870 -0.199 0.000 1.114 99 L CA -0.386 54.321 54.840 -0.222 0.000 0.804 99 L CB 1.436 43.400 42.059 -0.157 0.000 1.146 99 L HN 0.827 nan 8.230 nan 0.000 0.451 100 A N 1.700 124.449 122.820 -0.119 0.000 2.066 100 A HA -0.011 4.530 4.320 0.369 0.000 0.218 100 A C 0.681 178.218 177.584 -0.079 0.000 1.157 100 A CA 1.048 53.031 52.037 -0.089 0.000 0.670 100 A CB -0.059 18.913 19.000 -0.047 0.000 0.804 100 A HN 0.769 nan 8.150 nan 0.000 0.453 101 Q N -1.323 118.431 119.800 -0.075 0.000 2.451 101 Q HA 0.555 5.117 4.340 0.369 0.000 0.281 101 Q C -0.876 175.086 176.000 -0.064 0.000 1.099 101 Q CA -0.343 55.426 55.803 -0.058 0.000 0.806 101 Q CB 1.986 30.704 28.738 -0.034 0.000 1.419 101 Q HN 0.137 nan 8.270 nan 0.000 0.427 102 S N 0.704 116.377 115.700 -0.046 0.000 2.499 102 S HA 0.374 5.066 4.470 0.369 0.000 0.275 102 S C 0.019 174.609 174.600 -0.018 0.000 1.257 102 S CA -0.731 57.451 58.200 -0.031 0.000 1.050 102 S CB 0.211 63.402 63.200 -0.015 0.000 0.937 102 S HN 0.455 nan 8.310 nan 0.000 0.490 103 V N 2.562 122.468 119.914 -0.013 0.000 3.051 103 V HA 0.475 4.817 4.120 0.369 0.000 0.306 103 V C 0.361 176.459 176.094 0.006 0.000 1.083 103 V CA -0.467 61.829 62.300 -0.007 0.000 1.104 103 V CB 0.520 32.338 31.823 -0.007 0.000 1.027 103 V HN 0.679 nan 8.190 nan 0.000 0.483 104 T N 5.166 119.725 114.554 0.008 0.000 2.799 104 T HA 0.564 5.136 4.350 0.369 0.000 0.286 104 T C -0.072 174.643 174.700 0.025 0.000 0.973 104 T CA -0.274 61.835 62.100 0.015 0.000 1.035 104 T CB 0.709 69.585 68.868 0.015 0.000 0.932 104 T HN 0.602 nan 8.240 nan 0.000 0.469 105 L N 4.464 125.702 121.223 0.024 0.000 2.350 105 L HA 0.573 5.135 4.340 0.369 0.000 0.275 105 L C 0.425 177.307 176.870 0.021 0.000 1.099 105 L CA -0.649 54.206 54.840 0.026 0.000 0.808 105 L CB 0.613 42.685 42.059 0.021 0.000 1.149 105 L HN 0.819 nan 8.230 nan 0.000 0.442 106 N N -1.410 117.299 118.700 0.016 0.000 3.441 106 N HA 0.057 5.019 4.740 0.369 0.000 0.313 106 N C 0.144 175.601 175.510 -0.087 0.000 1.526 106 N CA -0.205 52.839 53.050 -0.010 0.000 0.871 106 N CB 0.363 38.880 38.487 0.049 0.000 1.779 106 N HN 0.322 nan 8.380 nan 0.000 0.529 107 S N -1.992 113.566 115.700 -0.236 0.000 2.474 107 S HA -0.086 4.605 4.470 0.369 0.000 0.235 107 S C 0.448 174.732 174.600 -0.527 0.000 0.997 107 S CA 0.755 58.697 58.200 -0.430 0.000 0.949 107 S CB -0.779 62.067 63.200 -0.590 0.000 0.766 107 S HN 0.547 nan 8.310 nan 0.000 0.517 108 Y N 0.633 120.923 120.300 -0.016 0.000 2.449 108 Y HA 0.521 5.290 4.550 0.364 0.000 0.254 108 Y C 0.263 176.177 175.900 0.024 0.000 1.140 108 Y CA -0.572 57.528 58.100 0.001 0.000 1.272 108 Y CB 0.652 39.113 38.460 0.003 0.000 1.114 108 Y HN 0.113 nan 8.280 nan 0.000 0.525 109 V N 1.845 121.827 119.914 0.112 0.000 2.509 109 V HA 0.402 4.744 4.120 0.369 0.000 0.289 109 V C -0.760 175.368 176.094 0.057 0.000 1.026 109 V CA -0.759 61.597 62.300 0.095 0.000 0.872 109 V CB 1.376 33.249 31.823 0.084 0.000 1.017 109 V HN -0.018 nan 8.190 nan 0.000 0.436 110 Q N 3.095 122.934 119.800 0.065 0.000 2.456 110 Q HA 0.626 5.187 4.340 0.369 0.000 0.284 110 Q C -0.980 175.066 176.000 0.076 0.000 1.061 110 Q CA -0.789 55.045 55.803 0.053 0.000 0.799 110 Q CB 3.313 32.071 28.738 0.034 0.000 1.445 110 Q HN 0.600 nan 8.270 nan 0.000 0.411 111 L N 0.706 121.970 121.223 0.069 0.000 2.397 111 L HA 0.415 4.976 4.340 0.369 0.000 0.271 111 L C 1.023 177.951 176.870 0.096 0.000 1.148 111 L CA -0.454 54.434 54.840 0.080 0.000 0.825 111 L CB 0.356 42.454 42.059 0.066 0.000 1.117 111 L HN 0.643 nan 8.230 nan 0.000 0.456 112 G N 2.242 111.109 108.800 0.111 0.000 2.403 112 G HA2 0.393 4.574 3.960 0.369 0.000 0.259 112 G HA3 0.393 4.574 3.960 0.369 0.000 0.259 112 G C -0.275 174.686 174.900 0.102 0.000 1.244 112 G CA -0.417 44.764 45.100 0.134 0.000 0.849 112 G HN 0.335 nan 8.290 nan 0.000 0.532 113 V N 3.476 123.461 119.914 0.119 0.000 2.498 113 V HA 0.280 4.622 4.120 0.369 0.000 0.279 113 V C 0.543 176.673 176.094 0.061 0.000 1.048 113 V CA -0.268 62.084 62.300 0.086 0.000 0.967 113 V CB 0.924 32.809 31.823 0.103 0.000 0.988 113 V HN 0.476 nan 8.190 nan 0.000 0.473 114 L N 6.771 128.003 121.223 0.014 0.000 2.334 114 L HA 0.560 5.121 4.340 0.369 0.000 0.272 114 L C -2.129 174.689 176.870 -0.087 0.000 1.020 114 L CA -1.906 52.910 54.840 -0.041 0.000 0.812 114 L CB 1.912 43.953 42.059 -0.029 0.000 1.264 114 L HN 0.431 nan 8.230 nan 0.000 0.439 115 P HA 0.196 nan 4.420 nan 0.000 0.272 115 P C -0.899 176.335 177.300 -0.110 0.000 1.240 115 P CA -0.614 62.347 63.100 -0.231 0.000 0.791 115 P CB 0.481 31.845 31.700 -0.561 0.000 0.978 116 R N 0.390 120.855 120.500 -0.059 0.000 2.643 116 R HA 0.422 4.983 4.340 0.369 0.000 0.270 116 R C 0.377 176.656 176.300 -0.035 0.000 1.061 116 R CA -0.153 55.927 56.100 -0.033 0.000 1.107 116 R CB -0.608 29.684 30.300 -0.013 0.000 0.999 116 R HN 0.555 nan 8.270 nan 0.000 0.460 117 A N 1.576 124.381 122.820 -0.025 0.000 2.584 117 A HA 0.336 4.877 4.320 0.369 0.000 0.239 117 A C 1.454 179.023 177.584 -0.024 0.000 1.043 117 A CA 0.919 52.942 52.037 -0.023 0.000 0.756 117 A CB -0.851 18.139 19.000 -0.016 0.000 0.963 117 A HN 0.966 nan 8.150 nan 0.000 0.511 118 G N 2.026 110.807 108.800 -0.031 0.000 2.199 118 G HA2 -0.222 3.960 3.960 0.369 0.000 0.254 118 G HA3 -0.222 3.960 3.960 0.369 0.000 0.254 118 G C 0.488 175.380 174.900 -0.012 0.000 0.982 118 G CA 0.523 45.605 45.100 -0.030 0.000 0.632 118 G HN 1.289 nan 8.290 nan 0.000 0.529 119 T N 2.464 117.019 114.554 0.002 0.000 2.853 119 T HA 0.487 5.059 4.350 0.369 0.000 0.298 119 T C 0.422 175.162 174.700 0.065 0.000 0.978 119 T CA 0.409 62.533 62.100 0.040 0.000 1.152 119 T CB 0.975 69.887 68.868 0.073 0.000 0.914 119 T HN 0.264 nan 8.240 nan 0.000 0.539 120 I N 3.994 124.593 120.570 0.050 0.000 2.465 120 I HA 0.363 4.755 4.170 0.369 0.000 0.291 120 I C 0.099 176.232 176.117 0.026 0.000 1.014 120 I CA -0.869 60.455 61.300 0.040 0.000 1.093 120 I CB 1.650 39.655 38.000 0.009 0.000 1.267 120 I HN 0.486 nan 8.210 nan 0.000 0.431 121 L N 4.435 125.659 121.223 0.000 0.000 2.349 121 L HA 0.471 5.032 4.340 0.369 0.000 0.275 121 L C 0.936 177.779 176.870 -0.045 0.000 1.115 121 L CA -0.422 54.381 54.840 -0.061 0.000 0.820 121 L CB 1.126 43.095 42.059 -0.151 0.000 1.135 121 L HN 0.721 nan 8.230 nan 0.000 0.445 122 A N 2.819 125.612 122.820 -0.046 0.000 2.466 122 A HA 0.047 4.588 4.320 0.369 0.000 0.238 122 A C 0.223 177.780 177.584 -0.045 0.000 1.074 122 A CA -0.277 51.739 52.037 -0.034 0.000 0.774 122 A CB -0.070 18.913 19.000 -0.030 0.000 1.015 122 A HN 0.808 nan 8.150 nan 0.000 0.498 123 N N 0.690 119.369 118.700 -0.035 0.000 2.353 123 N HA -0.080 4.882 4.740 0.369 0.000 0.248 123 N C 0.591 176.073 175.510 -0.047 0.000 1.240 123 N CA 1.603 54.627 53.050 -0.044 0.000 0.862 123 N CB -0.056 38.407 38.487 -0.040 0.000 1.086 123 N HN 0.784 nan 8.380 nan 0.000 0.453 124 N N 0.129 118.795 118.700 -0.058 0.000 2.776 124 N HA -0.215 4.747 4.740 0.369 0.000 0.250 124 N C -1.350 174.119 175.510 -0.068 0.000 1.112 124 N CA 0.970 53.986 53.050 -0.056 0.000 0.733 124 N CB -1.318 37.156 38.487 -0.023 0.000 1.097 124 N HN 0.439 nan 8.380 nan 0.000 0.558 125 S N 1.116 116.758 115.700 -0.097 0.000 2.564 125 S HA 0.295 4.986 4.470 0.369 0.000 0.278 125 S C -2.257 172.254 174.600 -0.147 0.000 1.333 125 S CA -0.630 57.506 58.200 -0.108 0.000 1.048 125 S CB 1.045 64.160 63.200 -0.141 0.000 0.900 125 S HN 0.196 nan 8.310 nan 0.000 0.505 126 P HA 0.338 nan 4.420 nan 0.000 0.282 126 P C -0.994 176.251 177.300 -0.091 0.000 1.262 126 P CA -0.244 62.821 63.100 -0.059 0.000 0.773 126 P CB 0.096 31.912 31.700 0.192 0.000 0.879 127 c N 3.593 122.015 118.600 -0.298 0.000 3.090 127 c HA 0.550 5.342 4.570 0.369 0.000 0.305 127 c C -0.850 173.054 174.090 -0.309 0.000 1.292 127 c CA -0.470 55.768 56.329 -0.152 0.000 1.482 127 c CB 1.422 43.778 42.510 -0.256 0.000 1.897 127 c HN 0.501 nan 8.230 nan 0.000 0.469 128 Y N 0.901 121.202 120.300 0.003 0.000 2.376 128 Y HA 0.626 5.395 4.550 0.365 0.000 0.340 128 Y C 0.204 175.979 175.900 -0.208 0.000 0.965 128 Y CA -0.506 57.541 58.100 -0.089 0.000 1.078 128 Y CB 1.237 39.599 38.460 -0.164 0.000 1.193 128 Y HN 0.635 nan 8.280 nan 0.000 0.452 129 I N 3.683 124.244 120.570 -0.015 0.000 2.472 129 I HA 0.412 4.804 4.170 0.369 0.000 0.290 129 I C -0.301 175.751 176.117 -0.109 0.000 1.016 129 I CA -0.027 61.248 61.300 -0.040 0.000 1.348 129 I CB 0.799 38.864 38.000 0.109 0.000 1.417 129 I HN 0.794 nan 8.210 nan 0.000 0.521 130 T N 2.822 117.265 114.554 -0.184 0.000 2.907 130 T HA 0.925 5.496 4.350 0.369 0.000 0.292 130 T C -0.370 174.213 174.700 -0.195 0.000 1.043 130 T CA -0.515 61.422 62.100 -0.272 0.000 1.003 130 T CB 1.913 70.493 68.868 -0.480 0.000 1.084 130 T HN 1.047 nan 8.240 nan 0.000 0.483 131 G N -0.113 108.506 108.800 -0.301 0.000 2.316 131 G HA2 0.344 4.525 3.960 0.369 0.000 0.296 131 G HA3 0.344 4.525 3.960 0.369 0.000 0.296 131 G C -1.039 173.645 174.900 -0.360 0.000 1.399 131 G CA -0.858 44.086 45.100 -0.260 0.000 0.833 131 G HN 0.675 nan 8.290 nan 0.000 0.565 132 W N 1.045 122.289 121.300 -0.093 0.000 3.239 132 W HA 0.354 5.107 4.660 0.156 0.000 0.368 132 W C 1.260 177.697 176.519 -0.137 0.000 1.154 132 W CA -0.045 57.165 57.345 -0.224 0.000 1.860 132 W CB 0.642 29.764 29.460 -0.564 0.000 1.094 132 W HN 0.825 nan 8.180 nan 0.000 0.643 133 G N 1.164 110.066 108.800 0.170 0.000 2.716 133 G HA2 0.230 4.411 3.960 0.369 0.000 0.251 133 G HA3 0.230 4.411 3.960 0.369 0.000 0.251 133 G C 0.207 175.180 174.900 0.120 0.000 1.224 133 G CA -0.649 44.557 45.100 0.177 0.000 0.891 133 G HN -0.048 nan 8.290 nan 0.000 0.561 134 L N -0.245 121.050 121.223 0.120 0.000 2.573 134 L HA 0.005 4.567 4.340 0.369 0.000 0.290 134 L C 2.032 178.946 176.870 0.072 0.000 1.247 134 L CA 0.615 55.511 54.840 0.093 0.000 0.876 134 L CB 0.286 42.399 42.059 0.089 0.000 1.123 134 L HN 0.796 nan 8.230 nan 0.000 0.505 135 T N -1.337 113.254 114.554 0.062 0.000 3.081 135 T HA 0.180 4.751 4.350 0.369 0.000 0.250 135 T C 0.689 175.417 174.700 0.048 0.000 1.100 135 T CA -0.139 61.992 62.100 0.051 0.000 1.038 135 T CB 0.216 69.111 68.868 0.045 0.000 0.962 135 T HN 0.466 nan 8.240 nan 0.000 0.516 136 R N 0.724 121.254 120.500 0.050 0.000 2.707 136 R HA 0.418 4.980 4.340 0.369 0.000 0.272 136 R C -0.958 175.371 176.300 0.048 0.000 1.011 136 R CA -0.600 55.526 56.100 0.044 0.000 0.893 136 R CB 0.982 31.305 30.300 0.039 0.000 1.233 136 R HN 0.107 nan 8.270 nan 0.000 0.464 137 T N 3.246 117.826 114.554 0.043 0.000 2.866 137 T HA -0.019 4.553 4.350 0.369 0.000 0.293 137 T C 0.652 175.378 174.700 0.042 0.000 1.005 137 T CA 0.472 62.598 62.100 0.043 0.000 1.162 137 T CB -0.167 68.722 68.868 0.035 0.000 0.968 137 T HN 0.472 nan 8.240 nan 0.000 0.530 138 N N 0.967 119.696 118.700 0.048 0.000 2.725 138 N HA -0.145 4.817 4.740 0.369 0.000 0.249 138 N C 0.597 176.136 175.510 0.047 0.000 1.103 138 N CA 1.093 54.171 53.050 0.047 0.000 0.707 138 N CB -1.189 37.321 38.487 0.037 0.000 1.043 138 N HN 0.835 nan 8.380 nan 0.000 0.553 139 G N -0.259 108.572 108.800 0.053 0.000 2.945 139 G HA2 0.528 4.710 3.960 0.369 0.000 0.156 139 G HA3 0.528 4.710 3.960 0.369 0.000 0.156 139 G C -0.013 174.923 174.900 0.060 0.000 1.375 139 G CA -0.054 45.077 45.100 0.051 0.000 1.039 139 G HN 0.311 nan 8.290 nan 0.000 0.586 140 Q N -0.922 118.915 119.800 0.061 0.000 2.433 140 Q HA 0.600 5.162 4.340 0.369 0.000 0.279 140 Q C -0.822 175.225 176.000 0.077 0.000 1.105 140 Q CA -0.893 54.950 55.803 0.068 0.000 0.815 140 Q CB 1.957 30.729 28.738 0.056 0.000 1.403 140 Q HN 0.363 nan 8.270 nan 0.000 0.435 141 L N 1.471 122.747 121.223 0.090 0.000 2.506 141 L HA 0.220 4.782 4.340 0.369 0.000 0.281 141 L C 0.542 177.461 176.870 0.082 0.000 1.228 141 L CA -0.116 54.782 54.840 0.096 0.000 0.850 141 L CB 0.248 42.363 42.059 0.094 0.000 1.110 141 L HN 0.868 nan 8.230 nan 0.000 0.496 142 A N 2.650 125.529 122.820 0.098 0.000 2.425 142 A HA 0.125 4.666 4.320 0.369 0.000 0.242 142 A C 0.852 178.522 177.584 0.143 0.000 1.077 142 A CA -0.124 51.974 52.037 0.102 0.000 0.781 142 A CB 0.506 19.551 19.000 0.075 0.000 1.020 142 A HN 0.905 nan 8.150 nan 0.000 0.494 143 Q N 0.069 119.932 119.800 0.105 0.000 2.061 143 Q HA -0.017 4.544 4.340 0.369 0.000 0.195 143 Q C 0.702 176.804 176.000 0.170 0.000 0.967 143 Q CA 1.535 57.397 55.803 0.098 0.000 0.829 143 Q CB -0.302 28.469 28.738 0.055 0.000 0.900 143 Q HN 0.946 nan 8.270 nan 0.000 0.450 144 T N -0.665 113.933 114.554 0.073 0.000 2.907 144 T HA 0.410 4.981 4.350 0.369 0.000 0.284 144 T C -0.043 174.506 174.700 -0.252 0.000 1.004 144 T CA -0.875 61.155 62.100 -0.115 0.000 1.063 144 T CB 1.300 70.079 68.868 -0.148 0.000 0.992 144 T HN 0.018 nan 8.240 nan 0.000 0.483 145 L N 2.797 123.671 121.223 -0.582 0.000 2.578 145 L HA 0.172 4.733 4.340 0.369 0.000 0.279 145 L C 0.117 176.731 176.870 -0.425 0.000 1.227 145 L CA 0.814 55.104 54.840 -0.917 0.000 0.900 145 L CB -0.081 41.520 42.059 -0.764 0.000 1.144 145 L HN 0.646 nan 8.230 nan 0.000 0.496 146 Q N 4.610 124.175 119.800 -0.391 0.000 2.248 146 Q HA 0.438 5.000 4.340 0.369 0.000 0.263 146 Q C -1.020 174.900 176.000 -0.133 0.000 1.007 146 Q CA -0.568 55.138 55.803 -0.161 0.000 0.877 146 Q CB 1.981 30.659 28.738 -0.099 0.000 1.315 146 Q HN 0.759 nan 8.270 nan 0.000 0.454 147 Q N -0.738 119.052 119.800 -0.018 0.000 2.397 147 Q HA 0.878 5.440 4.340 0.369 0.000 0.275 147 Q C -1.669 174.432 176.000 0.169 0.000 1.090 147 Q CA -1.119 54.702 55.803 0.029 0.000 0.809 147 Q CB 2.275 31.043 28.738 0.049 0.000 1.362 147 Q HN 0.532 nan 8.270 nan 0.000 0.431 148 A N 1.803 124.767 122.820 0.240 0.000 2.449 148 A HA 0.480 5.022 4.320 0.369 0.000 0.302 148 A C -2.090 175.633 177.584 0.231 0.000 1.048 148 A CA -0.664 51.524 52.037 0.252 0.000 0.708 148 A CB 1.308 20.387 19.000 0.131 0.000 1.274 148 A HN 0.724 nan 8.150 nan 0.000 0.410 149 Y N 2.817 123.102 120.300 -0.024 0.000 2.436 149 Y HA 0.556 5.328 4.550 0.368 0.000 0.343 149 Y C -0.762 175.024 175.900 -0.190 0.000 1.008 149 Y CA -0.315 57.540 58.100 -0.407 0.000 1.241 149 Y CB 0.362 38.615 38.460 -0.346 0.000 1.153 149 Y HN 0.481 nan 8.280 nan 0.000 0.521 150 L N 10.326 131.181 121.223 -0.613 0.000 2.442 150 L HA 0.367 4.928 4.340 0.369 0.000 0.261 150 L C -2.477 174.076 176.870 -0.528 0.000 1.000 150 L CA -2.076 52.528 54.840 -0.392 0.000 0.882 150 L CB 1.764 43.733 42.059 -0.151 0.000 1.207 150 L HN 0.525 nan 8.230 nan 0.000 0.443 151 P HA 0.094 nan 4.420 nan 0.000 0.275 151 P C 0.013 177.184 177.300 -0.215 0.000 1.228 151 P CA -0.123 62.731 63.100 -0.411 0.000 0.786 151 P CB 0.858 32.388 31.700 -0.283 0.000 0.927 152 T N -0.701 113.743 114.554 -0.184 0.000 2.856 152 T HA 0.250 4.822 4.350 0.369 0.000 0.306 152 T C 0.167 174.825 174.700 -0.070 0.000 1.062 152 T CA -0.425 61.604 62.100 -0.119 0.000 1.083 152 T CB 0.078 68.872 68.868 -0.123 0.000 0.984 152 T HN 0.175 nan 8.240 nan 0.000 0.542 153 V N 3.694 123.585 119.914 -0.039 0.000 2.407 153 V HA 0.323 4.665 4.120 0.369 0.000 0.291 153 V C 0.064 176.123 176.094 -0.058 0.000 1.018 153 V CA -1.088 61.178 62.300 -0.058 0.000 0.842 153 V CB 1.100 32.900 31.823 -0.037 0.000 0.996 153 V HN 1.155 nan 8.190 nan 0.000 0.426 154 D N 2.918 123.278 120.400 -0.067 0.000 2.363 154 D HA -0.060 4.802 4.640 0.369 0.000 0.240 154 D C 1.094 177.393 176.300 -0.003 0.000 1.236 154 D CA -0.175 53.815 54.000 -0.015 0.000 0.927 154 D CB 0.644 41.441 40.800 -0.005 0.000 1.150 154 D HN 0.457 nan 8.370 nan 0.000 0.458 155 Y N 0.708 120.980 120.300 -0.047 0.000 2.128 155 Y HA -0.199 4.572 4.550 0.368 0.000 0.284 155 Y C 2.441 178.319 175.900 -0.037 0.000 1.154 155 Y CA 2.717 60.798 58.100 -0.031 0.000 1.149 155 Y CB -0.687 37.761 38.460 -0.020 0.000 0.976 155 Y HN 0.477 nan 8.280 nan 0.000 0.505 156 A N 0.258 123.035 122.820 -0.070 0.000 1.902 156 A HA -0.168 4.374 4.320 0.369 0.000 0.217 156 A C 2.302 179.744 177.584 -0.237 0.000 1.181 156 A CA 2.071 54.013 52.037 -0.158 0.000 0.623 156 A CB -1.065 17.923 19.000 -0.020 0.000 0.818 156 A HN 0.593 nan 8.150 nan 0.000 0.443 157 I N -1.463 118.958 120.570 -0.247 0.000 2.277 157 I HA -0.216 4.175 4.170 0.369 0.000 0.243 157 I C 2.610 178.413 176.117 -0.525 0.000 1.094 157 I CA 0.954 62.017 61.300 -0.396 0.000 1.393 157 I CB -0.415 37.309 38.000 -0.460 0.000 1.078 157 I HN 0.487 nan 8.210 nan 0.000 0.417 158 c N 0.913 119.289 118.600 -0.374 0.000 2.422 158 c HA -0.103 4.688 4.570 0.369 0.000 0.279 158 c C 3.007 177.093 174.090 -0.007 0.000 1.305 158 c CA 1.540 57.779 56.329 -0.151 0.000 1.757 158 c CB -1.057 41.448 42.510 -0.008 0.000 1.962 158 c HN 0.628 nan 8.230 nan 0.000 0.499 159 S N 0.358 115.909 115.700 -0.249 0.000 2.605 159 S HA 0.125 4.817 4.470 0.369 0.000 0.217 159 S C 0.572 175.104 174.600 -0.114 0.000 0.958 159 S CA 0.421 58.483 58.200 -0.231 0.000 0.919 159 S CB -0.563 62.208 63.200 -0.714 0.000 0.780 159 S HN 0.759 nan 8.310 nan 0.000 0.507 160 S N 1.726 117.386 115.700 -0.067 0.000 2.614 160 S HA 0.311 5.002 4.470 0.369 0.000 0.265 160 S C 1.415 176.070 174.600 0.091 0.000 1.303 160 S CA -0.045 58.161 58.200 0.009 0.000 1.000 160 S CB 1.117 64.325 63.200 0.013 0.000 0.935 160 S HN 0.506 nan 8.310 nan 0.000 0.551 161 S N 1.252 116.991 115.700 0.063 0.000 2.383 161 S HA -0.174 4.517 4.470 0.369 0.000 0.229 161 S C 1.865 176.486 174.600 0.034 0.000 1.030 161 S CA 1.281 59.510 58.200 0.048 0.000 1.002 161 S CB -1.357 61.858 63.200 0.025 0.000 0.829 161 S HN 1.177 nan 8.310 nan 0.000 0.467 162 S N -0.528 115.203 115.700 0.052 0.000 2.527 162 S HA 0.205 4.896 4.470 0.369 0.000 0.222 162 S C 0.972 175.461 174.600 -0.186 0.000 0.985 162 S CA -0.349 57.817 58.200 -0.057 0.000 0.921 162 S CB -0.503 62.656 63.200 -0.069 0.000 0.772 162 S HN 0.583 nan 8.310 nan 0.000 0.529 163 Y N -0.135 120.113 120.300 -0.087 0.000 3.255 163 Y HA 0.382 5.152 4.550 0.368 0.000 0.254 163 Y C 1.451 177.243 175.900 -0.180 0.000 0.887 163 Y CA -0.078 57.947 58.100 -0.126 0.000 1.161 163 Y CB -0.528 37.932 38.460 0.000 0.000 1.152 163 Y HN 0.180 nan 8.280 nan 0.000 0.513 164 W N 0.273 121.689 121.300 0.194 0.000 3.278 164 W HA 0.351 5.234 4.660 0.371 0.000 0.308 164 W C 1.232 177.798 176.519 0.079 0.000 1.253 164 W CA 0.683 58.103 57.345 0.125 0.000 1.759 164 W CB -0.143 29.409 29.460 0.153 0.000 1.093 164 W HN 0.663 nan 8.180 nan 0.000 0.648 165 G N 1.414 110.361 108.800 0.245 0.000 2.596 165 G HA2 -0.470 3.712 3.960 0.369 0.000 0.295 165 G HA3 -0.470 3.712 3.960 0.369 0.000 0.295 165 G C 1.220 176.204 174.900 0.140 0.000 1.240 165 G CA 1.340 46.525 45.100 0.142 0.000 0.985 165 G HN 0.423 nan 8.290 nan 0.000 0.555 166 S N -1.378 114.393 115.700 0.119 0.000 2.515 166 S HA 0.020 4.711 4.470 0.369 0.000 0.231 166 S C 2.099 176.776 174.600 0.129 0.000 0.987 166 S CA 2.133 60.398 58.200 0.108 0.000 0.936 166 S CB -0.309 62.939 63.200 0.080 0.000 0.766 166 S HN 0.935 nan 8.310 nan 0.000 0.528 167 T N 1.646 116.306 114.554 0.176 0.000 2.833 167 T HA 0.050 4.622 4.350 0.369 0.000 0.269 167 T C 0.770 175.556 174.700 0.144 0.000 1.054 167 T CA 1.052 63.246 62.100 0.156 0.000 1.135 167 T CB -0.311 68.725 68.868 0.279 0.000 0.869 167 T HN 0.397 nan 8.240 nan 0.000 0.466 168 V N 2.614 122.636 119.914 0.179 0.000 2.498 168 V HA 0.384 4.726 4.120 0.369 0.000 0.279 168 V C -0.476 175.755 176.094 0.228 0.000 1.048 168 V CA -0.566 61.817 62.300 0.139 0.000 0.967 168 V CB 0.846 32.718 31.823 0.081 0.000 0.988 168 V HN 0.065 nan 8.190 nan 0.000 0.473 169 K N 4.409 124.927 120.400 0.197 0.000 2.238 169 K HA 0.426 4.968 4.320 0.369 0.000 0.239 169 K C 0.577 177.249 176.600 0.120 0.000 0.987 169 K CA -0.885 55.508 56.287 0.178 0.000 0.857 169 K CB 0.921 33.440 32.500 0.031 0.000 1.154 169 K HN 0.595 nan 8.250 nan 0.000 0.439 170 N N 0.642 119.254 118.700 -0.145 0.000 2.550 170 N HA -0.090 4.871 4.740 0.369 0.000 0.186 170 N C 0.699 176.127 175.510 -0.136 0.000 1.110 170 N CA 0.573 53.443 53.050 -0.300 0.000 0.912 170 N CB 0.195 38.361 38.487 -0.534 0.000 0.968 170 N HN 0.530 nan 8.380 nan 0.000 0.448 171 S N -0.987 114.650 115.700 -0.105 0.000 2.701 171 S HA 0.205 4.897 4.470 0.369 0.000 0.220 171 S C 0.673 175.281 174.600 0.015 0.000 0.954 171 S CA -0.176 57.975 58.200 -0.082 0.000 0.936 171 S CB -0.029 63.077 63.200 -0.157 0.000 0.777 171 S HN 0.081 nan 8.310 nan 0.000 0.518 172 M N 0.890 120.504 119.600 0.023 0.000 2.644 172 M HA 0.549 5.251 4.480 0.369 0.000 0.304 172 M C -1.349 174.984 176.300 0.055 0.000 1.215 172 M CA -0.818 54.505 55.300 0.038 0.000 0.871 172 M CB 2.530 35.129 32.600 -0.001 0.000 1.740 172 M HN -0.146 nan 8.290 nan 0.000 0.464 173 V N 0.820 120.779 119.914 0.074 0.000 2.459 173 V HA 0.404 4.746 4.120 0.369 0.000 0.295 173 V C -0.730 175.443 176.094 0.132 0.000 1.029 173 V CA -0.807 61.539 62.300 0.077 0.000 0.874 173 V CB 1.561 33.401 31.823 0.028 0.000 0.985 173 V HN 0.953 nan 8.190 nan 0.000 0.438 174 c N 3.984 122.633 118.600 0.082 0.000 2.365 174 c HA 0.940 5.731 4.570 0.369 0.000 0.351 174 c C 0.574 174.740 174.090 0.125 0.000 1.240 174 c CA -0.424 55.972 56.329 0.113 0.000 2.062 174 c CB 0.477 43.045 42.510 0.096 0.000 2.387 174 c HN 1.055 nan 8.230 nan 0.000 0.537 175 A N 2.169 125.120 122.820 0.217 0.000 2.520 175 A HA 0.896 5.438 4.320 0.369 0.000 0.298 175 A C 0.092 177.754 177.584 0.130 0.000 1.051 175 A CA 0.476 52.573 52.037 0.099 0.000 0.690 175 A CB 0.898 19.873 19.000 -0.041 0.000 1.281 175 A HN 2.389 nan 8.150 nan 0.000 0.402 176 G N 0.932 109.756 108.800 0.040 0.000 2.603 176 G HA2 0.412 4.593 3.960 0.369 0.000 0.245 176 G HA3 0.412 4.593 3.960 0.369 0.000 0.245 176 G C 1.461 176.419 174.900 0.097 0.000 1.195 176 G CA 1.480 46.608 45.100 0.047 0.000 0.953 176 G HN 2.867 nan 8.290 nan 0.000 0.566 177 G N -0.157 108.705 108.800 0.103 0.000 2.136 177 G HA2 -0.044 4.138 3.960 0.369 0.000 0.242 177 G HA3 -0.044 4.138 3.960 0.369 0.000 0.242 177 G C 0.822 175.745 174.900 0.039 0.000 0.989 177 G CA 1.501 46.654 45.100 0.088 0.000 0.682 177 G HN 2.240 nan 8.290 nan 0.000 0.522 178 D N -0.051 120.373 120.400 0.040 0.000 2.349 178 D HA 0.316 5.178 4.640 0.369 0.000 0.224 178 D C 1.902 178.209 176.300 0.011 0.000 1.029 178 D CA 0.882 54.898 54.000 0.028 0.000 0.879 178 D CB -0.672 40.152 40.800 0.041 0.000 0.906 178 D HN 1.602 nan 8.370 nan 0.000 0.528 179 G N -0.709 108.094 108.800 0.004 0.000 2.179 179 G HA2 -0.309 3.873 3.960 0.369 0.000 0.260 179 G HA3 -0.309 3.873 3.960 0.369 0.000 0.260 179 G C 0.879 175.786 174.900 0.011 0.000 0.977 179 G CA 0.496 45.594 45.100 -0.004 0.000 0.641 179 G HN 0.398 nan 8.290 nan 0.000 0.533 180 V N -0.377 119.552 119.914 0.025 0.000 2.996 180 V HA 0.363 4.704 4.120 0.369 0.000 0.235 180 V C 1.326 177.446 176.094 0.043 0.000 1.205 180 V CA 1.210 63.530 62.300 0.033 0.000 1.225 180 V CB 0.247 32.093 31.823 0.038 0.000 0.995 180 V HN 0.329 nan 8.190 nan 0.000 0.484 181 R N 0.847 121.378 120.500 0.050 0.000 2.514 181 R HA 0.721 5.283 4.340 0.369 0.000 0.301 181 R C -0.731 175.604 176.300 0.059 0.000 0.962 181 R CA 0.206 56.342 56.100 0.060 0.000 0.882 181 R CB 1.999 32.342 30.300 0.071 0.000 1.143 181 R HN 0.527 nan 8.270 nan 0.000 0.452 182 S N -0.188 115.549 115.700 0.063 0.000 2.611 182 S HA 0.457 5.149 4.470 0.369 0.000 0.270 182 S C -0.292 174.347 174.600 0.064 0.000 1.131 182 S CA -0.960 57.280 58.200 0.067 0.000 0.826 182 S CB 1.039 64.275 63.200 0.059 0.000 1.095 182 S HN 0.693 nan 8.310 nan 0.000 0.461 183 G N -0.569 108.263 108.800 0.054 0.000 2.634 183 G HA2 0.548 4.729 3.960 0.369 0.000 0.255 183 G HA3 0.548 4.729 3.960 0.369 0.000 0.255 183 G C -0.172 174.750 174.900 0.038 0.000 1.205 183 G CA -0.055 45.065 45.100 0.033 0.000 0.884 183 G HN 1.249 nan 8.290 nan 0.000 0.549 184 c N -1.249 117.384 118.600 0.056 0.000 3.320 184 c HA 0.510 5.301 4.570 0.369 0.000 0.335 184 c C -0.625 173.526 174.090 0.101 0.000 1.430 184 c CA -0.740 55.633 56.329 0.073 0.000 1.271 184 c CB 1.084 43.638 42.510 0.074 0.000 1.609 184 c HN 0.831 nan 8.230 nan 0.000 0.457 185 Q N 0.783 120.651 119.800 0.112 0.000 2.283 185 Q HA 0.413 4.974 4.340 0.369 0.000 0.301 185 Q C 1.037 177.150 176.000 0.187 0.000 1.063 185 Q CA 2.187 58.076 55.803 0.143 0.000 0.952 185 Q CB 0.232 29.049 28.738 0.132 0.000 1.166 185 Q HN 1.525 nan 8.270 nan 0.000 0.381 186 G N 2.358 111.295 108.800 0.228 0.000 2.213 186 G HA2 -0.236 3.945 3.960 0.369 0.000 0.236 186 G HA3 -0.236 3.945 3.960 0.369 0.000 0.236 186 G C 0.495 175.626 174.900 0.385 0.000 0.991 186 G CA 0.176 45.478 45.100 0.336 0.000 0.629 186 G HN 0.635 nan 8.290 nan 0.000 0.517 187 D N 0.919 121.462 120.400 0.239 0.000 2.305 187 D HA 0.168 5.029 4.640 0.369 0.000 0.206 187 D C 1.487 177.869 176.300 0.137 0.000 0.974 187 D CA 0.794 54.904 54.000 0.185 0.000 0.871 187 D CB -0.038 40.826 40.800 0.106 0.000 0.947 187 D HN 0.356 nan 8.370 nan 0.000 0.516 188 S N -0.416 115.363 115.700 0.132 0.000 2.643 188 S HA 0.204 4.895 4.470 0.369 0.000 0.310 188 S C 1.580 176.172 174.600 -0.013 0.000 1.253 188 S CA 1.001 59.255 58.200 0.091 0.000 1.047 188 S CB 0.610 63.938 63.200 0.213 0.000 0.767 188 S HN 0.509 nan 8.310 nan 0.000 0.498 189 G N 2.168 110.922 108.800 -0.076 0.000 2.253 189 G HA2 -0.205 3.977 3.960 0.369 0.000 0.251 189 G HA3 -0.205 3.977 3.960 0.369 0.000 0.251 189 G C 0.453 175.341 174.900 -0.020 0.000 0.998 189 G CA 0.142 45.176 45.100 -0.109 0.000 0.621 189 G HN 1.151 nan 8.290 nan 0.000 0.524 190 G N 0.839 109.661 108.800 0.036 0.000 2.588 190 G HA2 0.636 4.818 3.960 0.369 0.000 0.281 190 G HA3 0.636 4.818 3.960 0.369 0.000 0.281 190 G C -2.066 172.834 174.900 0.001 0.000 1.236 190 G CA -0.305 44.822 45.100 0.045 0.000 0.969 190 G HN 0.369 nan 8.290 nan 0.000 0.504 191 P HA 0.292 nan 4.420 nan 0.000 0.281 191 P C -1.036 176.034 177.300 -0.384 0.000 1.249 191 P CA -0.552 62.356 63.100 -0.320 0.000 0.810 191 P CB 1.887 33.169 31.700 -0.697 0.000 1.008 192 L N 3.844 124.807 121.223 -0.434 0.000 2.298 192 L HA 0.365 4.926 4.340 0.369 0.000 0.284 192 L C -0.272 176.354 176.870 -0.406 0.000 1.013 192 L CA -0.376 54.125 54.840 -0.564 0.000 0.824 192 L CB 0.142 41.583 42.059 -1.029 0.000 1.221 192 L HN 0.348 nan 8.230 nan 0.000 0.418 193 H N 4.459 123.437 119.070 -0.153 0.000 2.552 193 H HA 0.413 5.187 4.556 0.363 0.000 0.311 193 H C -0.850 174.632 175.328 0.256 0.000 1.071 193 H CA -0.540 55.556 56.048 0.080 0.000 1.307 193 H CB 1.183 30.921 29.762 -0.039 0.000 1.416 193 H HN 0.586 nan 8.280 nan 0.000 0.464 194 c N 4.033 122.872 118.600 0.398 0.000 2.498 194 c HA 0.206 4.998 4.570 0.369 0.000 0.316 194 c C 0.246 174.383 174.090 0.078 0.000 1.209 194 c CA -0.933 55.486 56.329 0.151 0.000 1.518 194 c CB 1.318 43.662 42.510 -0.278 0.000 2.147 194 c HN 0.636 nan 8.230 nan 0.000 0.483 195 L N 4.324 125.456 121.223 -0.153 0.000 2.278 195 L HA 0.664 5.225 4.340 0.369 0.000 0.287 195 L C -0.532 176.215 176.870 -0.206 0.000 1.072 195 L CA 0.587 55.155 54.840 -0.453 0.000 0.819 195 L CB 0.401 42.110 42.059 -0.583 0.000 1.176 195 L HN 0.568 nan 8.230 nan 0.000 0.435 196 V N 5.215 125.050 119.914 -0.131 0.000 2.577 196 V HA 0.409 4.751 4.120 0.369 0.000 0.303 196 V C -0.007 176.063 176.094 -0.039 0.000 1.042 196 V CA -1.050 61.215 62.300 -0.060 0.000 0.872 196 V CB 1.647 33.475 31.823 0.009 0.000 0.998 196 V HN 0.779 nan 8.190 nan 0.000 0.423 197 N N 3.653 122.331 118.700 -0.037 0.000 2.716 197 N HA -0.234 4.727 4.740 0.369 0.000 0.250 197 N C 1.234 176.725 175.510 -0.033 0.000 1.033 197 N CA 1.577 54.612 53.050 -0.025 0.000 0.727 197 N CB -0.873 37.610 38.487 -0.006 0.000 0.950 197 N HN 1.629 nan 8.380 nan 0.000 0.541 198 G N -1.708 107.055 108.800 -0.062 0.000 2.205 198 G HA2 -0.315 3.867 3.960 0.369 0.000 0.261 198 G HA3 -0.315 3.867 3.960 0.369 0.000 0.261 198 G C -0.221 174.633 174.900 -0.075 0.000 0.980 198 G CA 0.570 45.630 45.100 -0.066 0.000 0.632 198 G HN 0.452 nan 8.290 nan 0.000 0.533 199 Q N -0.618 119.140 119.800 -0.071 0.000 2.356 199 Q HA 0.554 5.115 4.340 0.369 0.000 0.270 199 Q C -0.876 175.112 176.000 -0.020 0.000 1.058 199 Q CA -0.851 54.947 55.803 -0.010 0.000 0.802 199 Q CB 1.508 30.274 28.738 0.046 0.000 1.303 199 Q HN 0.296 nan 8.270 nan 0.000 0.444 200 Y N 0.645 121.031 120.300 0.144 0.000 2.425 200 Y HA 0.417 5.192 4.550 0.375 0.000 0.331 200 Y C 0.474 176.516 175.900 0.235 0.000 1.157 200 Y CA 0.175 58.414 58.100 0.232 0.000 1.372 200 Y CB 1.030 39.686 38.460 0.328 0.000 1.253 200 Y HN 0.613 nan 8.280 nan 0.000 0.536 201 A N 2.164 125.241 122.820 0.428 0.000 2.454 201 A HA 0.711 5.252 4.320 0.369 0.000 0.302 201 A C -1.442 176.360 177.584 0.362 0.000 1.079 201 A CA -0.829 51.406 52.037 0.330 0.000 0.731 201 A CB 1.056 20.188 19.000 0.221 0.000 1.299 201 A HN 0.451 nan 8.150 nan 0.000 0.413 202 V N 3.347 123.366 119.914 0.176 0.000 2.338 202 V HA 0.142 4.484 4.120 0.369 0.000 0.255 202 V C 0.865 176.949 176.094 -0.016 0.000 1.082 202 V CA 0.083 62.415 62.300 0.053 0.000 0.951 202 V CB -0.563 31.256 31.823 -0.006 0.000 1.102 202 V HN 0.998 nan 8.190 nan 0.000 0.489 203 H N 3.088 122.114 119.070 -0.072 0.000 2.544 203 H HA 0.232 5.008 4.556 0.367 0.000 0.269 203 H C 1.122 176.391 175.328 -0.098 0.000 0.970 203 H CA 0.721 56.725 56.048 -0.072 0.000 1.219 203 H CB 1.259 30.969 29.762 -0.087 0.000 1.421 203 H HN 0.679 nan 8.280 nan 0.000 0.555 204 G N 0.417 109.178 108.800 -0.064 0.000 2.612 204 G HA2 0.451 4.633 3.960 0.369 0.000 0.298 204 G HA3 0.451 4.633 3.960 0.369 0.000 0.298 204 G C -1.354 173.569 174.900 0.038 0.000 1.336 204 G CA -0.346 44.727 45.100 -0.045 0.000 0.953 204 G HN -0.018 nan 8.290 nan 0.000 0.482 205 V N 1.246 121.241 119.914 0.135 0.000 2.378 205 V HA 0.344 4.685 4.120 0.369 0.000 0.288 205 V C 0.438 176.620 176.094 0.148 0.000 1.016 205 V CA -0.669 61.684 62.300 0.088 0.000 0.840 205 V CB 1.394 33.197 31.823 -0.032 0.000 0.994 205 V HN 0.817 nan 8.190 nan 0.000 0.431 206 T N 3.503 118.154 114.554 0.161 0.000 2.871 206 T HA 0.062 4.633 4.350 0.369 0.000 0.296 206 T C 1.028 175.659 174.700 -0.115 0.000 0.998 206 T CA 0.888 62.916 62.100 -0.121 0.000 1.162 206 T CB 0.969 69.796 68.868 -0.067 0.000 0.947 206 T HN 0.837 nan 8.240 nan 0.000 0.536 207 S N 2.418 117.972 115.700 -0.244 0.000 2.891 207 S HA 0.454 5.146 4.470 0.369 0.000 0.247 207 S C -0.173 174.488 174.600 0.103 0.000 1.063 207 S CA -0.388 57.833 58.200 0.035 0.000 0.857 207 S CB 0.225 63.450 63.200 0.041 0.000 0.800 207 S HN 0.688 nan 8.310 nan 0.000 0.540 208 F N 0.898 120.701 119.950 -0.245 0.000 2.713 208 F HA 0.776 5.522 4.527 0.366 0.000 0.311 208 F C -0.951 174.752 175.800 -0.162 0.000 1.141 208 F CA -1.166 56.711 58.000 -0.205 0.000 0.939 208 F CB 1.289 40.160 39.000 -0.215 0.000 1.325 208 F HN 0.068 nan 8.300 nan 0.000 0.453 209 V N -1.489 118.567 119.914 0.236 0.000 3.156 209 V HA 0.764 5.106 4.120 0.369 0.000 0.311 209 V C -0.059 176.376 176.094 0.568 0.000 1.208 209 V CA -0.772 61.727 62.300 0.331 0.000 1.063 209 V CB 0.979 32.902 31.823 0.166 0.000 1.098 209 V HN 1.193 nan 8.190 nan 0.000 0.452 210 S N -0.020 115.985 115.700 0.508 0.000 2.560 210 S HA 0.195 4.887 4.470 0.369 0.000 0.284 210 S C 1.216 175.927 174.600 0.185 0.000 1.327 210 S CA 0.068 58.451 58.200 0.305 0.000 1.055 210 S CB 0.347 63.541 63.200 -0.009 0.000 0.868 210 S HN 0.784 nan 8.310 nan 0.000 0.506 211 R N 3.158 123.743 120.500 0.141 0.000 2.189 211 R HA 0.007 4.568 4.340 0.369 0.000 0.223 211 R C 1.937 178.263 176.300 0.043 0.000 1.092 211 R CA 0.722 56.869 56.100 0.079 0.000 0.989 211 R CB -0.337 29.995 30.300 0.055 0.000 0.876 211 R HN 0.629 nan 8.270 nan 0.000 0.457 212 L N 0.008 121.242 121.223 0.019 0.000 2.156 212 L HA 0.004 4.566 4.340 0.369 0.000 0.208 212 L C 0.742 177.616 176.870 0.007 0.000 1.095 212 L CA 0.979 55.816 54.840 -0.004 0.000 0.770 212 L CB 0.063 42.097 42.059 -0.041 0.000 0.914 212 L HN 0.348 nan 8.230 nan 0.000 0.439 213 G N -3.890 104.924 108.800 0.024 0.000 2.316 213 G HA2 0.087 4.268 3.960 0.369 0.000 0.296 213 G HA3 0.087 4.268 3.960 0.369 0.000 0.296 213 G C -0.206 174.724 174.900 0.050 0.000 1.399 213 G CA -0.241 44.878 45.100 0.032 0.000 0.833 213 G HN -0.080 nan 8.290 nan 0.000 0.565 214 c N 0.122 118.753 118.600 0.052 0.000 2.541 214 c HA 0.109 4.901 4.570 0.369 0.000 0.282 214 c C 1.499 175.620 174.090 0.052 0.000 1.263 214 c CA 0.987 57.353 56.329 0.062 0.000 1.709 214 c CB -0.779 41.766 42.510 0.059 0.000 2.097 214 c HN 0.766 nan 8.230 nan 0.000 0.480 215 N N 1.337 120.059 118.700 0.037 0.000 3.034 215 N HA 0.235 5.197 4.740 0.369 0.000 0.265 215 N C -1.181 174.331 175.510 0.004 0.000 1.166 215 N CA 0.301 53.367 53.050 0.028 0.000 1.081 215 N CB 0.421 38.926 38.487 0.029 0.000 1.378 215 N HN 0.245 nan 8.380 nan 0.000 0.520 216 V N 1.405 121.312 119.914 -0.013 0.000 2.417 216 V HA 0.247 4.588 4.120 0.369 0.000 0.291 216 V C 0.457 176.498 176.094 -0.088 0.000 1.024 216 V CA -0.676 61.589 62.300 -0.059 0.000 0.861 216 V CB 1.650 33.420 31.823 -0.088 0.000 0.985 216 V HN 0.473 nan 8.190 nan 0.000 0.436 217 T N 5.728 120.222 114.554 -0.099 0.000 2.928 217 T HA 0.187 4.758 4.350 0.369 0.000 0.305 217 T C 0.971 175.531 174.700 -0.233 0.000 1.035 217 T CA 0.092 62.117 62.100 -0.124 0.000 1.145 217 T CB -0.024 68.779 68.868 -0.108 0.000 0.963 217 T HN 0.762 nan 8.240 nan 0.000 0.545 218 R N 0.230 120.557 120.500 -0.288 0.000 3.953 218 R HA -0.133 4.429 4.340 0.369 0.000 0.340 218 R C -0.428 175.589 176.300 -0.472 0.000 1.195 218 R CA 0.754 56.493 56.100 -0.601 0.000 0.929 218 R CB -0.867 28.886 30.300 -0.912 0.000 1.402 218 R HN 0.442 nan 8.270 nan 0.000 0.540 219 K N 0.587 120.817 120.400 -0.284 0.000 2.682 219 K HA 0.264 4.806 4.320 0.369 0.000 0.189 219 K C -2.390 174.312 176.600 0.169 0.000 1.062 219 K CA -1.659 54.426 56.287 -0.338 0.000 0.997 219 K CB 1.521 33.717 32.500 -0.507 0.000 1.405 219 K HN 0.052 nan 8.250 nan 0.000 0.588 220 P HA -0.024 nan 4.420 nan 0.000 0.269 220 P C -0.101 177.405 177.300 0.343 0.000 1.217 220 P CA 0.032 63.332 63.100 0.333 0.000 0.783 220 P CB 0.419 32.320 31.700 0.334 0.000 0.898 221 T N 0.842 115.480 114.554 0.141 0.000 2.930 221 T HA 0.208 4.779 4.350 0.369 0.000 0.306 221 T C 0.279 174.757 174.700 -0.370 0.000 1.045 221 T CA -0.053 61.965 62.100 -0.136 0.000 1.134 221 T CB 0.097 68.851 68.868 -0.190 0.000 0.961 221 T HN 0.109 nan 8.240 nan 0.000 0.545 222 V N 3.865 123.261 119.914 -0.863 0.000 2.513 222 V HA 0.600 4.942 4.120 0.369 0.000 0.299 222 V C -0.724 174.757 176.094 -1.022 0.000 1.035 222 V CA -0.806 60.901 62.300 -0.988 0.000 0.889 222 V CB 1.068 31.791 31.823 -1.833 0.000 0.988 222 V HN 0.720 nan 8.190 nan 0.000 0.440 223 F N 0.525 120.264 119.950 -0.352 0.000 2.546 223 F HA 0.512 5.252 4.527 0.355 0.000 0.320 223 F C 0.769 176.481 175.800 -0.146 0.000 1.076 223 F CA -0.798 57.080 58.000 -0.204 0.000 0.928 223 F CB 1.734 40.652 39.000 -0.137 0.000 1.189 223 F HN 0.329 nan 8.300 nan 0.000 0.465 224 T N 1.857 116.444 114.554 0.055 0.000 2.902 224 T HA 0.078 4.650 4.350 0.369 0.000 0.301 224 T C 0.295 175.052 174.700 0.095 0.000 1.012 224 T CA -0.259 61.856 62.100 0.026 0.000 1.151 224 T CB 0.128 68.924 68.868 -0.119 0.000 0.946 224 T HN 0.485 nan 8.240 nan 0.000 0.542 225 R N 3.698 124.281 120.500 0.139 0.000 2.291 225 R HA 0.184 4.746 4.340 0.369 0.000 0.333 225 R C 1.007 177.422 176.300 0.192 0.000 1.082 225 R CA -0.272 55.907 56.100 0.131 0.000 0.948 225 R CB -0.152 30.198 30.300 0.083 0.000 1.009 225 R HN 0.529 nan 8.270 nan 0.000 0.460 226 V N 3.099 123.083 119.914 0.117 0.000 2.392 226 V HA -0.294 4.047 4.120 0.369 0.000 0.249 226 V C 2.162 178.328 176.094 0.119 0.000 1.059 226 V CA 2.358 64.731 62.300 0.122 0.000 1.051 226 V CB -0.435 31.396 31.823 0.015 0.000 0.658 226 V HN 0.947 nan 8.190 nan 0.000 0.455 227 S N 0.651 116.364 115.700 0.021 0.000 2.507 227 S HA 0.010 4.701 4.470 0.369 0.000 0.235 227 S C 1.789 176.372 174.600 -0.027 0.000 0.988 227 S CA 0.971 59.160 58.200 -0.018 0.000 0.944 227 S CB -0.283 62.888 63.200 -0.048 0.000 0.762 227 S HN 0.577 nan 8.310 nan 0.000 0.526 228 A N -0.216 122.575 122.820 -0.048 0.000 2.208 228 A HA 0.336 4.878 4.320 0.369 0.000 0.209 228 A C 0.989 178.266 177.584 -0.512 0.000 1.161 228 A CA 0.251 52.111 52.037 -0.294 0.000 0.782 228 A CB -0.423 18.317 19.000 -0.434 0.000 0.816 228 A HN 0.654 nan 8.150 nan 0.000 0.477 229 Y N -1.354 118.980 120.300 0.057 0.000 2.675 229 Y HA 0.261 5.038 4.550 0.378 0.000 0.248 229 Y C 1.487 177.503 175.900 0.193 0.000 1.161 229 Y CA -0.895 57.303 58.100 0.163 0.000 1.203 229 Y CB 0.389 38.949 38.460 0.166 0.000 1.262 229 Y HN 0.119 nan 8.280 nan 0.000 0.544 230 I N -0.518 120.152 120.570 0.166 0.000 2.179 230 I HA -0.270 4.121 4.170 0.369 0.000 0.242 230 I C 2.077 178.242 176.117 0.081 0.000 1.088 230 I CA 1.408 62.767 61.300 0.098 0.000 1.357 230 I CB -1.188 36.830 38.000 0.031 0.000 1.051 230 I HN 0.126 nan 8.210 nan 0.000 0.409 231 S N -0.138 115.613 115.700 0.085 0.000 2.368 231 S HA -0.236 4.456 4.470 0.369 0.000 0.225 231 S C 1.691 176.342 174.600 0.085 0.000 1.030 231 S CA 1.325 59.562 58.200 0.060 0.000 0.999 231 S CB -0.558 62.678 63.200 0.060 0.000 0.844 231 S HN 0.593 nan 8.310 nan 0.000 0.459 232 W N 2.357 123.672 121.300 0.024 0.000 2.317 232 W HA -0.148 4.728 4.660 0.360 0.000 0.318 232 W C 1.744 178.242 176.519 -0.036 0.000 1.227 232 W CA 1.248 58.611 57.345 0.029 0.000 1.269 232 W CB -0.612 28.968 29.460 0.201 0.000 1.155 232 W HN 0.195 nan 8.180 nan 0.000 0.484 233 I N 0.909 121.455 120.570 -0.039 0.000 2.163 233 I HA -0.410 3.982 4.170 0.369 0.000 0.243 233 I C 2.198 178.051 176.117 -0.439 0.000 1.085 233 I CA 1.782 62.877 61.300 -0.342 0.000 1.347 233 I CB -0.817 37.146 38.000 -0.060 0.000 1.044 233 I HN 0.055 nan 8.210 nan 0.000 0.408 234 N N 0.949 119.498 118.700 -0.252 0.000 2.166 234 N HA -0.154 4.808 4.740 0.369 0.000 0.186 234 N C 1.568 176.906 175.510 -0.286 0.000 1.019 234 N CA 1.147 54.053 53.050 -0.240 0.000 0.856 234 N CB -0.608 37.800 38.487 -0.132 0.000 0.993 234 N HN 0.337 nan 8.380 nan 0.000 0.426 235 N N 0.543 119.073 118.700 -0.284 0.000 2.120 235 N HA -0.082 4.879 4.740 0.369 0.000 0.188 235 N C 1.840 177.122 175.510 -0.380 0.000 1.024 235 N CA 0.572 53.458 53.050 -0.273 0.000 0.852 235 N CB -0.494 37.862 38.487 -0.218 0.000 1.003 235 N HN 0.047 nan 8.380 nan 0.000 0.424 236 V N 1.549 121.091 119.914 -0.621 0.000 2.307 236 V HA -0.144 4.198 4.120 0.369 0.000 0.245 236 V C 2.258 177.992 176.094 -0.600 0.000 1.045 236 V CA 1.173 63.071 62.300 -0.670 0.000 1.024 236 V CB -0.344 30.862 31.823 -1.029 0.000 0.651 236 V HN 0.219 nan 8.190 nan 0.000 0.449 237 I N 0.348 120.474 120.570 -0.740 0.000 2.315 237 I HA -0.190 4.202 4.170 0.369 0.000 0.248 237 I C 2.577 178.525 176.117 -0.281 0.000 1.117 237 I CA 1.363 62.206 61.300 -0.761 0.000 1.404 237 I CB -0.472 37.050 38.000 -0.795 0.000 1.071 237 I HN 0.281 nan 8.210 nan 0.000 0.419 238 A N 0.351 123.029 122.820 -0.237 0.000 2.015 238 A HA -0.147 4.394 4.320 0.369 0.000 0.219 238 A C 2.284 179.825 177.584 -0.072 0.000 1.163 238 A CA 1.788 53.754 52.037 -0.119 0.000 0.646 238 A CB -0.509 18.421 19.000 -0.116 0.000 0.806 238 A HN 0.505 nan 8.150 nan 0.000 0.448 239 S N -0.948 114.695 115.700 -0.094 0.000 2.556 239 S HA 0.200 4.891 4.470 0.369 0.000 0.216 239 S C 0.471 175.080 174.600 0.015 0.000 0.970 239 S CA -0.544 57.629 58.200 -0.045 0.000 0.912 239 S CB -0.072 63.086 63.200 -0.069 0.000 0.790 239 S HN 0.489 nan 8.310 nan 0.000 0.504 240 N N 0.000 118.745 118.700 0.075 0.000 1.763 240 N HA 0.000 4.962 4.740 0.369 0.000 0.220 240 N CA 0.000 53.174 53.050 0.207 0.000 0.885 240 N CB 0.000 38.727 38.487 0.400 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667