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 3e47_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.765 174.700 0.109 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.109 0.000 1.349 -8 T CB 0.000 68.921 68.868 0.088 0.000 0.612 -7 Q N 1.761 121.672 119.800 0.185 0.000 3.232 -7 Q HA 0.796 5.136 4.340 0.000 0.000 0.348 -7 Q C -1.637 174.264 176.000 -0.165 0.000 0.877 -7 Q CA -1.158 54.669 55.803 0.040 0.000 0.835 -7 Q CB 1.686 30.456 28.738 0.053 0.000 1.450 -7 Q HN 0.647 nan 8.270 nan 0.000 0.471 -6 Q N -0.506 119.037 119.800 -0.428 0.000 2.327 -6 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 -6 Q C -2.903 172.658 176.000 -0.731 0.000 0.993 -6 Q CA -1.893 53.428 55.803 -0.803 0.000 0.885 -6 Q CB 2.296 30.776 28.738 -0.431 0.000 1.379 -6 Q HN 0.448 nan 8.270 nan 0.000 0.408 -5 P HA 0.138 nan 4.420 nan 0.000 0.270 -5 P C -0.599 176.496 177.300 -0.342 0.000 1.223 -5 P CA -0.108 62.641 63.100 -0.586 0.000 0.785 -5 P CB 1.388 32.699 31.700 -0.647 0.000 0.923 -4 I N 0.504 120.955 120.570 -0.199 0.000 3.738 -4 I HA 0.075 4.245 4.170 0.000 0.000 0.250 -4 I C 0.336 176.396 176.117 -0.094 0.000 1.117 -4 I CA 0.252 61.435 61.300 -0.195 0.000 1.624 -4 I CB -0.026 37.891 38.000 -0.138 0.000 1.637 -4 I HN -0.009 nan 8.210 nan 0.000 0.431 -3 V N 2.614 122.569 119.914 0.068 0.000 2.432 -3 V HA 0.423 4.543 4.120 0.000 0.000 0.271 -3 V C -0.163 176.016 176.094 0.142 0.000 1.046 -3 V CA -0.076 62.346 62.300 0.203 0.000 0.945 -3 V CB 0.574 32.592 31.823 0.325 0.000 0.992 -3 V HN 0.534 nan 8.190 nan 0.000 0.471 -2 T N 1.994 116.634 114.554 0.144 0.000 2.906 -2 T HA 0.835 5.185 4.350 0.000 0.000 0.295 -2 T C -0.032 174.759 174.700 0.151 0.000 1.075 -2 T CA -0.337 61.843 62.100 0.132 0.000 1.005 -2 T CB 2.049 70.979 68.868 0.102 0.000 1.136 -2 T HN 0.803 nan 8.240 nan 0.000 0.498 2 S N 0.056 115.864 115.700 0.181 0.000 2.549 2 S HA 0.378 4.848 4.470 0.000 0.000 0.278 2 S C -0.489 174.189 174.600 0.129 0.000 1.344 2 S CA -0.082 58.217 58.200 0.165 0.000 1.025 2 S CB 0.298 63.594 63.200 0.160 0.000 0.851 2 S HN 0.625 nan 8.310 nan 0.000 0.530 3 V N 4.105 124.096 119.914 0.128 0.000 2.555 3 V HA 0.310 4.430 4.120 0.000 0.000 0.283 3 V C -0.241 175.917 176.094 0.107 0.000 1.020 3 V CA -0.631 61.738 62.300 0.114 0.000 0.883 3 V CB 1.232 33.133 31.823 0.129 0.000 1.030 3 V HN 0.784 nan 8.190 nan 0.000 0.448 4 I N 3.084 123.698 120.570 0.072 0.000 2.577 4 I HA 1.005 5.175 4.170 0.000 0.000 0.305 4 I C -0.226 175.929 176.117 0.064 0.000 0.986 4 I CA -0.142 61.195 61.300 0.062 0.000 1.189 4 I CB 2.096 40.113 38.000 0.029 0.000 1.355 4 I HN 0.720 nan 8.210 nan 0.000 0.476 5 S N 6.320 122.059 115.700 0.065 0.000 2.565 5 S HA 0.743 5.213 4.470 0.000 0.000 0.274 5 S C -0.820 173.815 174.600 0.058 0.000 1.144 5 S CA -0.899 57.342 58.200 0.069 0.000 0.849 5 S CB 1.723 64.974 63.200 0.085 0.000 1.103 5 S HN 1.124 nan 8.310 nan 0.000 0.455 6 M N 0.183 119.823 119.600 0.067 0.000 2.721 6 M HA 0.710 5.190 4.480 0.000 0.000 0.271 6 M C -2.199 174.145 176.300 0.074 0.000 1.259 6 M CA -0.910 54.424 55.300 0.058 0.000 0.835 6 M CB 2.187 34.824 32.600 0.062 0.000 1.689 6 M HN 0.792 nan 8.290 nan 0.000 0.470 7 K N 0.783 121.209 120.400 0.043 0.000 2.324 7 K HA 0.676 4.996 4.320 0.000 0.000 0.253 7 K C -1.724 174.900 176.600 0.040 0.000 0.932 7 K CA -0.695 55.587 56.287 -0.008 0.000 0.799 7 K CB 1.603 34.056 32.500 -0.078 0.000 1.154 7 K HN 0.733 nan 8.250 nan 0.000 0.425 8 Y N -1.509 118.793 120.300 0.004 0.000 2.654 8 Y HA 0.347 4.897 4.550 -0.000 0.000 0.327 8 Y C -0.590 175.312 175.900 0.003 0.000 1.122 8 Y CA -1.638 56.464 58.100 0.003 0.000 1.227 8 Y CB -0.052 38.412 38.460 0.006 0.000 1.370 8 Y HN 0.721 nan 8.280 nan 0.000 0.528 9 D N 1.164 121.662 120.400 0.163 0.000 2.518 9 D HA -0.107 4.533 4.640 0.000 0.000 0.270 9 D C 0.791 177.064 176.300 -0.044 0.000 1.338 9 D CA 0.510 54.543 54.000 0.055 0.000 0.983 9 D CB -0.436 40.431 40.800 0.111 0.000 1.126 9 D HN 0.772 nan 8.370 nan 0.000 0.543 10 N N 1.567 120.248 118.700 -0.032 0.000 1.763 10 N HA -0.290 4.450 4.740 0.000 0.000 0.220 10 N C 0.487 175.986 175.510 -0.018 0.000 1.280 10 N CA 1.969 55.008 53.050 -0.019 0.000 0.885 10 N CB -0.875 37.604 38.487 -0.013 0.000 1.341 10 N HN 0.610 nan 8.380 nan 0.000 0.667 11 G N -1.682 106.467 108.800 -1.085 0.000 3.183 11 G HA2 0.689 4.649 3.960 0.000 0.000 0.247 11 G HA3 0.689 4.649 3.960 0.000 0.000 0.247 11 G C -0.901 173.485 174.900 -0.856 0.000 1.211 11 G CA -0.095 44.555 45.100 -0.750 0.000 0.835 11 G HN 0.798 nan 8.290 nan 0.000 0.604 12 V N -2.304 117.439 119.914 -0.285 0.000 3.078 12 V HA 0.726 4.846 4.120 0.000 0.000 0.311 12 V C 0.029 176.248 176.094 0.208 0.000 1.138 12 V CA -0.799 61.486 62.300 -0.025 0.000 1.007 12 V CB 1.739 33.563 31.823 0.001 0.000 1.045 12 V HN 0.730 nan 8.190 nan 0.000 0.432 13 I N 0.981 121.678 120.570 0.211 0.000 4.398 13 I HA 0.435 4.605 4.170 0.000 0.000 0.310 13 I C 0.039 176.221 176.117 0.108 0.000 1.232 13 I CA 0.352 61.754 61.300 0.170 0.000 1.312 13 I CB 0.955 39.052 38.000 0.161 0.000 1.347 13 I HN 0.489 nan 8.210 nan 0.000 0.454 14 I N 0.588 121.162 120.570 0.007 0.000 3.006 14 I HA 0.719 4.889 4.170 0.000 0.000 0.306 14 I C -1.031 175.103 176.117 0.029 0.000 1.250 14 I CA -0.887 60.422 61.300 0.015 0.000 0.996 14 I CB 2.337 40.330 38.000 -0.012 0.000 1.261 14 I HN 0.080 nan 8.210 nan 0.000 0.442 15 A N 2.771 125.626 122.820 0.058 0.000 2.498 15 A HA 0.619 4.939 4.320 0.000 0.000 0.592 15 A C -1.745 175.886 177.584 0.078 0.000 0.427 15 A CA -0.149 51.934 52.037 0.075 0.000 0.319 15 A CB -0.532 18.524 19.000 0.093 0.000 3.306 15 A HN 2.092 nan 8.150 nan 0.000 0.494 16 A N 1.012 123.906 122.820 0.123 0.000 2.555 16 A HA 0.670 4.990 4.320 0.000 0.000 0.297 16 A C -0.635 177.057 177.584 0.180 0.000 1.060 16 A CA 0.194 52.302 52.037 0.119 0.000 0.710 16 A CB 0.927 20.001 19.000 0.123 0.000 1.282 16 A HN 2.157 nan 8.150 nan 0.000 0.399 17 D N 2.718 123.211 120.400 0.156 0.000 2.738 17 D HA 0.268 4.908 4.640 0.000 0.000 0.226 17 D C 1.172 177.582 176.300 0.183 0.000 1.070 17 D CA 1.170 55.297 54.000 0.211 0.000 1.153 17 D CB -1.015 39.881 40.800 0.160 0.000 1.141 17 D HN 1.705 nan 8.370 nan 0.000 0.459 18 T N -1.271 113.316 114.554 0.055 0.000 13.889 18 T HA -0.406 3.944 4.350 0.000 0.000 0.419 18 T C 0.460 175.191 174.700 0.052 0.000 1.441 18 T CA 0.753 62.883 62.100 0.051 0.000 2.341 18 T CB -1.649 67.252 68.868 0.056 0.000 2.774 18 T HN 0.662 nan 8.240 nan 0.000 0.402 19 L N 3.598 124.912 121.223 0.153 0.000 3.561 19 L HA 0.337 4.677 4.340 0.000 0.000 0.450 19 L C 0.908 177.885 176.870 0.179 0.000 1.220 19 L CA 1.576 56.511 54.840 0.158 0.000 0.729 19 L CB -0.570 41.575 42.059 0.144 0.000 0.934 19 L HN 1.405 nan 8.230 nan 0.000 0.801 20 G N 4.127 113.058 108.800 0.218 0.000 2.990 20 G HA2 0.547 4.507 3.960 0.000 0.000 0.300 20 G HA3 0.547 4.507 3.960 0.000 0.000 0.300 20 G C -0.679 174.361 174.900 0.234 0.000 1.498 20 G CA -0.216 45.050 45.100 0.277 0.000 1.074 20 G HN 0.776 nan 8.290 nan 0.000 0.542 21 S N 0.607 116.412 115.700 0.175 0.000 2.610 21 S HA 0.361 4.831 4.470 0.000 0.000 0.273 21 S C -0.849 173.858 174.600 0.178 0.000 1.274 21 S CA -0.307 57.972 58.200 0.132 0.000 1.023 21 S CB 1.340 64.602 63.200 0.104 0.000 0.962 21 S HN 0.576 nan 8.310 nan 0.000 0.523 22 Y N 1.572 121.861 120.300 -0.019 0.000 2.638 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.367 22 Y C 0.746 176.633 175.900 -0.021 0.000 1.001 22 Y CA 0.625 58.713 58.100 -0.020 0.000 1.133 22 Y CB -0.508 37.909 38.460 -0.072 0.000 1.199 22 Y HN 1.013 nan 8.280 nan 0.000 0.642 23 G N 1.394 110.176 108.800 -0.029 0.000 2.596 23 G HA2 -0.373 3.587 3.960 0.000 0.000 0.258 23 G HA3 -0.373 3.587 3.960 0.000 0.000 0.258 23 G C 1.026 175.941 174.900 0.025 0.000 1.207 23 G CA 0.341 45.416 45.100 -0.041 0.000 0.954 23 G HN 0.997 nan 8.290 nan 0.000 0.551 24 S N -0.145 115.575 115.700 0.034 0.000 2.524 24 S HA 0.486 4.956 4.470 0.000 0.000 0.216 24 S C 1.024 175.647 174.600 0.039 0.000 0.987 24 S CA 1.152 59.373 58.200 0.034 0.000 0.909 24 S CB 0.332 63.546 63.200 0.024 0.000 0.781 24 S HN 1.593 nan 8.310 nan 0.000 0.521 25 L N 2.916 124.177 121.223 0.062 0.000 2.315 25 L HA 0.433 4.774 4.340 0.000 0.000 0.283 25 L C -0.355 176.524 176.870 0.014 0.000 1.089 25 L CA -0.348 54.514 54.840 0.035 0.000 0.833 25 L CB 0.257 42.344 42.059 0.047 0.000 1.170 25 L HN 0.252 nan 8.230 nan 0.000 0.442 26 L N 6.569 127.787 121.223 -0.008 0.000 2.384 26 L HA 0.267 4.607 4.340 0.000 0.000 0.258 26 L C 1.579 178.399 176.870 -0.084 0.000 1.266 26 L CA -0.044 54.792 54.840 -0.007 0.000 1.162 26 L CB -0.535 41.536 42.059 0.020 0.000 1.375 26 L HN 0.794 nan 8.230 nan 0.000 0.420 27 R N 1.840 122.223 120.500 -0.194 0.000 2.070 27 R HA -0.020 4.320 4.340 0.000 0.000 0.232 27 R C -0.039 175.910 176.300 -0.584 0.000 1.138 27 R CA 1.335 57.121 56.100 -0.524 0.000 0.936 27 R CB 0.209 29.954 30.300 -0.925 0.000 0.839 27 R HN 0.237 nan 8.270 nan 0.000 0.429 28 F N -0.300 119.677 119.950 0.046 0.000 2.444 28 F HA 0.305 4.832 4.527 0.000 0.000 0.342 28 F C 0.406 176.238 175.800 0.053 0.000 1.121 28 F CA -0.832 57.193 58.000 0.042 0.000 0.997 28 F CB 1.732 40.759 39.000 0.046 0.000 1.130 28 F HN -0.067 nan 8.300 nan 0.000 0.454 29 N N 0.655 119.488 118.700 0.222 0.000 2.205 29 N HA 0.170 4.910 4.740 0.000 0.000 0.201 29 N C 1.047 176.635 175.510 0.130 0.000 1.128 29 N CA 0.016 53.155 53.050 0.149 0.000 0.867 29 N CB 0.666 39.213 38.487 0.100 0.000 0.996 29 N HN 0.789 nan 8.380 nan 0.000 0.503 30 G N 0.208 109.091 108.800 0.138 0.000 4.291 30 G HA2 0.283 4.243 3.960 0.000 0.000 0.304 30 G HA3 0.283 4.243 3.960 0.000 0.000 0.304 30 G C -0.613 174.338 174.900 0.085 0.000 1.264 30 G CA -0.126 45.030 45.100 0.093 0.000 1.039 30 G HN -0.019 nan 8.290 nan 0.000 0.578 31 V N 0.938 120.918 119.914 0.111 0.000 2.333 31 V HA 0.281 4.401 4.120 0.000 0.000 0.274 31 V C -0.172 175.989 176.094 0.111 0.000 1.028 31 V CA -0.907 61.453 62.300 0.099 0.000 0.851 31 V CB 1.297 33.194 31.823 0.123 0.000 1.000 31 V HN 0.386 nan 8.190 nan 0.000 0.456 32 E N 4.661 124.922 120.200 0.102 0.000 2.229 32 E HA 0.314 4.664 4.350 0.000 0.000 0.283 32 E C 0.545 177.226 176.600 0.135 0.000 1.030 32 E CA -0.016 56.466 56.400 0.137 0.000 0.836 32 E CB 0.728 30.509 29.700 0.136 0.000 1.068 32 E HN 0.502 nan 8.360 nan 0.000 0.401 33 R N 3.864 124.458 120.500 0.157 0.000 2.543 33 R HA 0.301 4.641 4.340 0.000 0.000 0.323 33 R C -0.235 176.161 176.300 0.160 0.000 1.002 33 R CA -0.204 55.981 56.100 0.142 0.000 1.106 33 R CB 0.386 30.766 30.300 0.134 0.000 1.280 33 R HN 0.381 nan 8.270 nan 0.000 0.549 34 L N 2.432 123.787 121.223 0.220 0.000 2.280 34 L HA 0.451 4.791 4.340 0.000 0.000 0.287 34 L C -0.472 176.569 176.870 0.285 0.000 1.023 34 L CA -0.694 54.305 54.840 0.266 0.000 0.819 34 L CB 1.590 43.828 42.059 0.298 0.000 1.212 34 L HN -0.044 nan 8.230 nan 0.000 0.420 35 I N 5.131 125.816 120.570 0.192 0.000 2.330 35 I HA 0.329 4.499 4.170 0.000 0.000 0.286 35 I C -2.333 173.853 176.117 0.114 0.000 1.025 35 I CA -2.254 59.117 61.300 0.118 0.000 1.197 35 I CB 1.171 39.218 38.000 0.078 0.000 1.358 35 I HN 0.216 nan 8.210 nan 0.000 0.467 36 P HA 0.226 nan 4.420 nan 0.000 0.287 36 P C -0.431 176.880 177.300 0.018 0.000 1.281 36 P CA -0.277 62.864 63.100 0.068 0.000 0.781 36 P CB 1.172 32.876 31.700 0.006 0.000 0.903 37 V N 3.963 123.892 119.914 0.026 0.000 2.284 37 V HA 0.624 4.744 4.120 0.000 0.000 0.274 37 V C 0.949 177.037 176.094 -0.009 0.000 1.023 37 V CA 0.464 62.763 62.300 -0.000 0.000 0.808 37 V CB 0.096 31.922 31.823 0.004 0.000 1.035 37 V HN 1.012 nan 8.190 nan 0.000 0.445 38 G N 5.314 114.102 108.800 -0.020 0.000 2.498 38 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 38 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 38 G C -0.021 174.875 174.900 -0.007 0.000 1.170 38 G CA 0.386 45.474 45.100 -0.020 0.000 0.944 38 G HN 1.063 nan 8.290 nan 0.000 0.567 39 D N -0.312 120.086 120.400 -0.003 0.000 2.692 39 D HA 0.211 4.851 4.640 0.000 0.000 0.290 39 D C 0.613 176.923 176.300 0.016 0.000 1.455 39 D CA 0.590 54.597 54.000 0.012 0.000 0.796 39 D CB -1.268 39.537 40.800 0.008 0.000 1.131 39 D HN 0.935 nan 8.370 nan 0.000 0.467 40 N N -1.537 117.167 118.700 0.007 0.000 2.036 40 N HA 0.071 4.811 4.740 0.000 0.000 0.228 40 N C -0.726 174.785 175.510 0.003 0.000 1.368 40 N CA -0.431 52.618 53.050 -0.001 0.000 0.846 40 N CB 0.978 39.445 38.487 -0.034 0.000 1.145 40 N HN -0.127 nan 8.380 nan 0.000 0.502 41 T N 0.919 115.483 114.554 0.018 0.000 2.916 41 T HA 0.477 4.827 4.350 0.000 0.000 0.298 41 T C -1.275 173.471 174.700 0.078 0.000 1.031 41 T CA -0.461 61.659 62.100 0.034 0.000 0.993 41 T CB 2.895 71.759 68.868 -0.006 0.000 1.045 41 T HN -0.079 nan 8.240 nan 0.000 0.454 42 V N 2.940 122.922 119.914 0.113 0.000 2.623 42 V HA 0.512 4.632 4.120 0.000 0.000 0.304 42 V C -0.672 175.511 176.094 0.147 0.000 1.054 42 V CA -0.761 61.628 62.300 0.148 0.000 0.882 42 V CB 2.127 34.059 31.823 0.182 0.000 1.002 42 V HN 0.747 nan 8.190 nan 0.000 0.424 43 V N 3.815 123.813 119.914 0.140 0.000 2.357 43 V HA 0.708 4.828 4.120 0.000 0.000 0.284 43 V C 0.720 176.892 176.094 0.130 0.000 1.018 43 V CA -0.297 62.082 62.300 0.132 0.000 0.841 43 V CB 1.664 33.551 31.823 0.106 0.000 0.991 43 V HN 0.949 nan 8.190 nan 0.000 0.437 44 G N 5.215 114.091 108.800 0.126 0.000 2.332 44 G HA2 0.741 4.701 3.960 0.000 0.000 0.310 44 G HA3 0.741 4.701 3.960 0.000 0.000 0.310 44 G C -0.845 174.113 174.900 0.098 0.000 1.123 44 G CA -0.413 44.759 45.100 0.120 0.000 0.873 44 G HN 0.604 nan 8.290 nan 0.000 0.460 45 I N 1.522 122.150 120.570 0.097 0.000 2.545 45 I HA 0.451 4.621 4.170 0.000 0.000 0.292 45 I C 0.101 176.277 176.117 0.098 0.000 1.040 45 I CA -0.732 60.616 61.300 0.080 0.000 1.068 45 I CB 2.508 40.552 38.000 0.074 0.000 1.251 45 I HN 0.600 nan 8.210 nan 0.000 0.424 46 S N 3.434 119.192 115.700 0.096 0.000 2.599 46 S HA 1.014 5.484 4.470 0.000 0.000 0.294 46 S C -0.175 174.506 174.600 0.135 0.000 1.094 46 S CA -0.083 58.192 58.200 0.125 0.000 0.931 46 S CB 2.398 65.683 63.200 0.142 0.000 1.093 46 S HN 1.307 nan 8.310 nan 0.000 0.488 47 G N 1.180 110.080 108.800 0.166 0.000 2.384 47 G HA2 0.005 3.965 3.960 0.000 0.000 0.200 47 G HA3 0.005 3.965 3.960 0.000 0.000 0.200 47 G C -1.080 173.933 174.900 0.189 0.000 1.205 47 G CA -0.219 45.009 45.100 0.213 0.000 1.116 47 G HN 1.064 nan 8.290 nan 0.000 0.547 48 D N 0.617 121.147 120.400 0.217 0.000 2.450 48 D HA 0.346 4.986 4.640 0.000 0.000 0.247 48 D C 1.903 178.279 176.300 0.127 0.000 1.162 48 D CA -0.320 53.766 54.000 0.144 0.000 0.879 48 D CB 0.329 41.220 40.800 0.152 0.000 1.163 48 D HN 0.319 nan 8.370 nan 0.000 0.472 49 I N 2.774 123.412 120.570 0.114 0.000 2.315 49 I HA -0.200 3.970 4.170 0.000 0.000 0.248 49 I C 2.397 178.565 176.117 0.086 0.000 1.117 49 I CA 0.977 62.340 61.300 0.105 0.000 1.404 49 I CB -1.508 36.560 38.000 0.114 0.000 1.071 49 I HN 0.568 nan 8.210 nan 0.000 0.419 50 S N 0.553 116.302 115.700 0.080 0.000 2.382 50 S HA -0.192 4.278 4.470 0.000 0.000 0.228 50 S C 1.663 176.318 174.600 0.092 0.000 1.027 50 S CA 1.370 59.611 58.200 0.069 0.000 0.991 50 S CB -0.366 62.867 63.200 0.054 0.000 0.823 50 S HN 0.340 nan 8.310 nan 0.000 0.469 51 D N 1.161 121.621 120.400 0.100 0.000 2.117 51 D HA -0.025 4.615 4.640 0.000 0.000 0.198 51 D C 1.902 178.291 176.300 0.148 0.000 0.982 51 D CA 1.210 55.284 54.000 0.123 0.000 0.828 51 D CB -0.444 40.430 40.800 0.124 0.000 0.967 51 D HN 0.466 nan 8.370 nan 0.000 0.464 52 M N 0.527 120.197 119.600 0.116 0.000 2.073 52 M HA -0.272 4.208 4.480 0.000 0.000 0.258 52 M C 1.956 178.308 176.300 0.088 0.000 1.070 52 M CA 1.655 57.013 55.300 0.097 0.000 1.103 52 M CB -0.097 32.557 32.600 0.090 0.000 1.321 52 M HN -0.058 nan 8.290 nan 0.000 0.405 53 Q N -1.316 118.534 119.800 0.083 0.000 2.197 53 Q HA -0.295 4.045 4.340 0.000 0.000 0.207 53 Q C 1.899 177.943 176.000 0.074 0.000 0.984 53 Q CA 2.162 58.002 55.803 0.062 0.000 0.869 53 Q CB -0.549 28.219 28.738 0.050 0.000 0.906 53 Q HN 0.726 nan 8.270 nan 0.000 0.426 54 H N 0.683 119.767 119.070 0.024 0.000 2.333 54 H HA -0.017 4.539 4.556 0.000 0.000 0.302 54 H C 1.793 177.138 175.328 0.028 0.000 1.075 54 H CA 1.477 57.539 56.048 0.024 0.000 1.348 54 H CB -0.036 29.740 29.762 0.024 0.000 1.393 54 H HN 0.132 nan 8.280 nan 0.000 0.509 55 I N 0.352 120.927 120.570 0.008 0.000 2.454 55 I HA -0.186 3.984 4.170 0.000 0.000 0.254 55 I C 2.354 178.446 176.117 -0.041 0.000 1.156 55 I CA 1.447 62.726 61.300 -0.034 0.000 1.433 55 I CB -0.425 37.596 38.000 0.034 0.000 1.082 55 I HN 0.492 nan 8.210 nan 0.000 0.432 56 E N 1.480 121.667 120.200 -0.022 0.000 2.047 56 E HA -0.250 4.100 4.350 0.000 0.000 0.191 56 E C 2.409 178.981 176.600 -0.046 0.000 0.987 56 E CA 0.983 57.374 56.400 -0.016 0.000 0.799 56 E CB 0.033 29.734 29.700 0.002 0.000 0.752 56 E HN 0.288 nan 8.360 nan 0.000 0.449 57 R N 0.397 120.851 120.500 -0.076 0.000 2.081 57 R HA -0.130 4.210 4.340 0.000 0.000 0.235 57 R C 2.491 178.727 176.300 -0.106 0.000 1.131 57 R CA 1.113 57.161 56.100 -0.087 0.000 0.960 57 R CB -0.226 30.020 30.300 -0.091 0.000 0.856 57 R HN 0.237 nan 8.270 nan 0.000 0.436 58 L N 0.608 121.736 121.223 -0.157 0.000 2.042 58 L HA -0.239 4.101 4.340 0.000 0.000 0.210 58 L C 2.450 179.306 176.870 -0.023 0.000 1.076 58 L CA 1.342 56.133 54.840 -0.083 0.000 0.749 58 L CB -0.449 41.580 42.059 -0.051 0.000 0.893 58 L HN 0.316 nan 8.230 nan 0.000 0.432 59 L N -0.461 120.753 121.223 -0.017 0.000 2.056 59 L HA -0.219 4.121 4.340 0.000 0.000 0.207 59 L C 2.651 179.482 176.870 -0.066 0.000 1.078 59 L CA 1.361 56.187 54.840 -0.024 0.000 0.749 59 L CB -0.417 41.642 42.059 0.001 0.000 0.901 59 L HN 0.210 nan 8.230 nan 0.000 0.433 60 K N -0.137 120.225 120.400 -0.064 0.000 2.097 60 K HA -0.172 4.148 4.320 0.000 0.000 0.206 60 K C 1.628 178.167 176.600 -0.101 0.000 1.049 60 K CA 1.495 57.737 56.287 -0.074 0.000 0.933 60 K CB -0.186 32.278 32.500 -0.061 0.000 0.717 60 K HN 0.277 nan 8.250 nan 0.000 0.442 61 D N 1.081 121.420 120.400 -0.102 0.000 2.219 61 D HA -0.123 4.517 4.640 0.000 0.000 0.205 61 D C 1.807 177.999 176.300 -0.181 0.000 0.970 61 D CA 0.634 54.559 54.000 -0.125 0.000 0.851 61 D CB -0.100 40.646 40.800 -0.089 0.000 0.943 61 D HN 0.109 nan 8.370 nan 0.000 0.488 62 L N 0.305 121.412 121.223 -0.193 0.000 2.046 62 L HA -0.154 4.186 4.340 0.000 0.000 0.208 62 L C 2.228 178.970 176.870 -0.213 0.000 1.077 62 L CA 0.775 55.459 54.840 -0.260 0.000 0.747 62 L CB -0.004 41.873 42.059 -0.303 0.000 0.896 62 L HN -0.054 nan 8.230 nan 0.000 0.432 63 V N -0.624 119.189 119.914 -0.168 0.000 2.244 63 V HA -0.301 3.819 4.120 0.000 0.000 0.244 63 V C 2.517 178.489 176.094 -0.203 0.000 1.042 63 V CA 2.361 64.573 62.300 -0.148 0.000 1.006 63 V CB -0.766 30.993 31.823 -0.107 0.000 0.641 63 V HN 0.487 nan 8.190 nan 0.000 0.446 64 T N -0.473 113.943 114.554 -0.231 0.000 2.624 64 T HA -0.307 4.043 4.350 0.000 0.000 0.268 64 T C 1.899 176.207 174.700 -0.653 0.000 1.041 64 T CA 2.142 64.036 62.100 -0.344 0.000 1.159 64 T CB -0.309 68.388 68.868 -0.285 0.000 0.863 64 T HN 0.459 nan 8.240 nan 0.000 0.434 65 E N 0.841 120.699 120.200 -0.570 0.000 2.110 65 E HA -0.106 4.244 4.350 0.000 0.000 0.193 65 E C 2.039 178.414 176.600 -0.376 0.000 0.988 65 E CA 0.858 56.901 56.400 -0.595 0.000 0.804 65 E CB -0.261 29.265 29.700 -0.290 0.000 0.745 65 E HN 0.389 nan 8.360 nan 0.000 0.458 66 N N -0.670 117.872 118.700 -0.263 0.000 2.396 66 N HA -0.049 4.691 4.740 0.000 0.000 0.180 66 N C 1.259 176.704 175.510 -0.109 0.000 1.028 66 N CA 1.032 53.992 53.050 -0.150 0.000 0.893 66 N CB -0.049 38.370 38.487 -0.114 0.000 0.967 66 N HN 0.196 nan 8.380 nan 0.000 0.440 67 A N -0.595 122.125 122.820 -0.167 0.000 1.968 67 A HA -0.046 4.274 4.320 0.000 0.000 0.217 67 A C 0.649 178.273 177.584 0.067 0.000 1.169 67 A CA 0.485 52.481 52.037 -0.069 0.000 0.638 67 A CB -0.766 18.178 19.000 -0.092 0.000 0.812 67 A HN 0.368 nan 8.150 nan 0.000 0.446 68 Y N 0.940 121.223 120.300 -0.029 0.000 2.711 68 Y HA 0.040 4.590 4.550 0.000 0.000 0.359 68 Y C 0.937 176.822 175.900 -0.024 0.000 1.199 68 Y CA -0.714 57.370 58.100 -0.026 0.000 1.275 68 Y CB -1.903 36.540 38.460 -0.028 0.000 1.235 68 Y HN 0.269 nan 8.280 nan 0.000 0.472 69 L N -0.821 120.408 121.223 0.010 0.000 4.565 69 L HA -0.317 4.023 4.340 0.000 0.000 0.545 69 L C 1.034 177.910 176.870 0.009 0.000 0.922 69 L CA 0.544 55.389 54.840 0.009 0.000 0.862 69 L CB -1.613 40.452 42.059 0.011 0.000 1.876 69 L HN 0.378 nan 8.230 nan 0.000 0.927 70 A N -0.274 122.549 122.820 0.005 0.000 2.618 70 A HA 0.434 4.754 4.320 0.000 0.000 0.293 70 A C 0.962 178.544 177.584 -0.003 0.000 1.413 70 A CA 1.071 53.107 52.037 -0.002 0.000 1.074 70 A CB -0.094 18.901 19.000 -0.008 0.000 1.087 70 A HN 0.698 nan 8.150 nan 0.000 0.553 71 A N 2.308 125.163 122.820 0.058 0.000 1.868 71 A HA 0.667 4.987 4.320 0.000 0.000 0.132 71 A C 1.258 178.893 177.584 0.085 0.000 1.440 71 A CA 0.864 52.924 52.037 0.039 0.000 2.235 71 A CB -1.099 17.907 19.000 0.009 0.000 2.253 71 A HN 2.327 nan 8.150 nan 0.000 1.206 75 E N 2.907 122.940 120.200 -0.278 0.000 2.283 75 E HA 0.315 4.665 4.350 0.000 0.000 0.267 75 E C -1.893 174.409 176.600 -0.498 0.000 1.045 75 E CA -1.697 54.338 56.400 -0.609 0.000 0.884 75 E CB 1.772 30.669 29.700 -1.339 0.000 1.106 75 E HN 0.253 nan 8.360 nan 0.000 0.408 76 P HA -0.163 nan 4.420 nan 0.000 0.216 76 P C 1.507 178.311 177.300 -0.827 0.000 1.153 76 P CA 1.776 64.543 63.100 -0.555 0.000 0.848 76 P CB 0.164 31.521 31.700 -0.571 0.000 0.787 77 S N -1.759 113.343 115.700 -0.997 0.000 2.402 77 S HA -0.248 4.222 4.470 0.000 0.000 0.233 77 S C 1.835 176.380 174.600 -0.091 0.000 1.030 77 S CA 1.362 59.160 58.200 -0.671 0.000 1.003 77 S CB -1.718 61.290 63.200 -0.319 0.000 0.813 77 S HN 0.048 nan 8.310 nan 0.000 0.477 78 Y N 2.005 122.230 120.300 -0.125 0.000 2.184 78 Y HA 0.210 4.760 4.550 -0.000 0.000 0.290 78 Y C 2.524 178.437 175.900 0.021 0.000 1.129 78 Y CA -0.386 57.698 58.100 -0.028 0.000 1.144 78 Y CB -1.098 37.329 38.460 -0.056 0.000 0.995 78 Y HN 0.237 nan 8.280 nan 0.000 0.513 79 I N -0.999 119.649 120.570 0.131 0.000 2.208 79 I HA -0.352 3.818 4.170 0.000 0.000 0.245 79 I C 2.346 178.578 176.117 0.192 0.000 1.097 79 I CA 1.908 63.283 61.300 0.125 0.000 1.363 79 I CB -0.744 37.286 38.000 0.049 0.000 1.051 79 I HN 0.143 nan 8.210 nan 0.000 0.413 80 F N 2.246 122.210 119.950 0.024 0.000 2.060 80 F HA -0.246 4.281 4.527 -0.000 0.000 0.295 80 F C 2.545 178.421 175.800 0.125 0.000 1.120 80 F CA 2.037 60.100 58.000 0.105 0.000 1.205 80 F CB -0.305 38.829 39.000 0.223 0.000 0.986 80 F HN -0.077 nan 8.300 nan 0.000 0.470 81 E N -0.461 119.977 120.200 0.395 0.000 2.147 81 E HA -0.315 4.035 4.350 0.000 0.000 0.199 81 E C 1.988 178.644 176.600 0.093 0.000 1.005 81 E CA 1.927 58.480 56.400 0.254 0.000 0.810 81 E CB -0.787 29.074 29.700 0.268 0.000 0.736 81 E HN 0.633 nan 8.360 nan 0.000 0.460 82 Y N 0.449 120.748 120.300 -0.001 0.000 2.060 82 Y HA -0.187 4.363 4.550 0.000 0.000 0.276 82 Y C 1.989 177.833 175.900 -0.093 0.000 1.127 82 Y CA 1.999 60.079 58.100 -0.033 0.000 1.104 82 Y CB -0.740 37.709 38.460 -0.018 0.000 0.983 82 Y HN 0.029 nan 8.280 nan 0.000 0.483 83 L N 0.059 121.151 121.223 -0.219 0.000 1.997 83 L HA -0.348 3.993 4.340 0.000 0.000 0.216 83 L C 2.785 179.409 176.870 -0.409 0.000 1.074 83 L CA 1.568 56.189 54.840 -0.365 0.000 0.763 83 L CB -1.290 40.631 42.059 -0.229 0.000 0.890 83 L HN 0.441 nan 8.230 nan 0.000 0.434 84 A N -0.503 122.007 122.820 -0.517 0.000 1.892 84 A HA -0.268 4.052 4.320 0.000 0.000 0.218 84 A C 2.341 179.789 177.584 -0.227 0.000 1.188 84 A CA 2.662 54.419 52.037 -0.466 0.000 0.631 84 A CB -1.090 17.573 19.000 -0.561 0.000 0.822 84 A HN 0.440 nan 8.150 nan 0.000 0.447 85 T N -0.339 114.103 114.554 -0.187 0.000 2.652 85 T HA -0.157 4.193 4.350 0.000 0.000 0.267 85 T C 1.901 176.528 174.700 -0.121 0.000 1.039 85 T CA 1.774 63.814 62.100 -0.100 0.000 1.153 85 T CB -0.584 68.238 68.868 -0.077 0.000 0.863 85 T HN 0.172 nan 8.240 nan 0.000 0.428 86 V N 1.903 121.654 119.914 -0.271 0.000 2.287 86 V HA -0.232 3.888 4.120 0.000 0.000 0.248 86 V C 2.645 178.652 176.094 -0.145 0.000 1.053 86 V CA 1.582 63.736 62.300 -0.244 0.000 1.027 86 V CB -0.618 30.977 31.823 -0.380 0.000 0.646 86 V HN 0.439 nan 8.190 nan 0.000 0.447 87 M N -1.087 118.421 119.600 -0.155 0.000 2.082 87 M HA -0.244 4.236 4.480 0.000 0.000 0.258 87 M C 2.222 178.493 176.300 -0.049 0.000 1.069 87 M CA 2.082 57.314 55.300 -0.113 0.000 1.102 87 M CB -1.348 31.163 32.600 -0.148 0.000 1.336 87 M HN 0.507 nan 8.290 nan 0.000 0.404 88 Y N 1.000 121.218 120.300 -0.136 0.000 2.242 88 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 88 Y C 2.530 178.383 175.900 -0.080 0.000 1.137 88 Y CA 1.619 59.660 58.100 -0.098 0.000 1.181 88 Y CB -0.075 38.338 38.460 -0.079 0.000 0.989 88 Y HN 0.333 nan 8.280 nan 0.000 0.527 89 Q N -0.343 119.412 119.800 -0.075 0.000 2.135 89 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 89 Q C 2.226 178.124 176.000 -0.170 0.000 0.981 89 Q CA 1.239 56.961 55.803 -0.136 0.000 0.856 89 Q CB -0.101 28.600 28.738 -0.061 0.000 0.902 89 Q HN 0.361 nan 8.270 nan 0.000 0.425 90 R N 1.062 121.481 120.500 -0.136 0.000 2.092 90 R HA -0.057 4.283 4.340 0.000 0.000 0.231 90 R C 0.955 177.167 176.300 -0.147 0.000 1.119 90 R CA 0.725 56.754 56.100 -0.119 0.000 0.970 90 R CB -0.482 29.763 30.300 -0.091 0.000 0.864 90 R HN 0.208 nan 8.270 nan 0.000 0.440 91 R N 1.555 121.940 120.500 -0.193 0.000 2.459 91 R HA 0.073 4.413 4.340 0.000 0.000 0.301 91 R C 0.207 176.364 176.300 -0.237 0.000 1.286 91 R CA 0.363 56.344 56.100 -0.199 0.000 1.046 91 R CB -0.017 30.168 30.300 -0.192 0.000 1.071 91 R HN -0.153 nan 8.270 nan 0.000 0.512 92 M N 2.646 122.198 119.600 -0.080 0.000 2.723 92 M HA 0.153 4.633 4.480 0.000 0.000 0.270 92 M C -0.258 176.028 176.300 -0.023 0.000 1.282 92 M CA 0.191 55.461 55.300 -0.049 0.000 0.995 92 M CB -0.923 31.658 32.600 -0.031 0.000 1.430 92 M HN 0.804 nan 8.290 nan 0.000 0.477 93 N N 1.763 120.442 118.700 -0.035 0.000 2.716 93 N HA 0.199 4.939 4.740 0.000 0.000 0.245 93 N C -3.010 172.488 175.510 -0.020 0.000 1.495 93 N CA -0.866 52.180 53.050 -0.007 0.000 0.759 93 N CB 2.146 40.622 38.487 -0.018 0.000 1.261 93 N HN -0.009 nan 8.380 nan 0.000 0.515 94 P HA 0.151 nan 4.420 nan 0.000 0.274 94 P C -0.474 176.833 177.300 0.011 0.000 1.246 94 P CA -0.361 62.702 63.100 -0.061 0.000 0.795 94 P CB 1.690 33.278 31.700 -0.187 0.000 1.006 95 L N 1.768 122.976 121.223 -0.026 0.000 2.255 95 L HA 0.249 4.589 4.340 0.000 0.000 0.289 95 L C 0.844 177.737 176.870 0.038 0.000 1.046 95 L CA -0.537 54.322 54.840 0.032 0.000 0.816 95 L CB 0.334 42.398 42.059 0.007 0.000 1.197 95 L HN 0.471 nan 8.230 nan 0.000 0.427 96 W N 5.893 127.184 121.300 -0.016 0.000 1.319 96 W HA 0.093 4.753 4.660 -0.000 0.000 0.506 96 W C -0.504 176.018 176.519 0.005 0.000 0.626 96 W CA 0.013 57.356 57.345 -0.003 0.000 2.268 96 W CB -0.143 29.319 29.460 0.002 0.000 1.536 96 W HN 0.658 nan 8.180 nan 0.000 0.199 97 N N 0.987 119.699 118.700 0.020 0.000 2.647 97 N HA 0.654 5.394 4.740 0.000 0.000 0.266 97 N C -1.401 174.067 175.510 -0.070 0.000 1.373 97 N CA -0.827 52.241 53.050 0.030 0.000 0.807 97 N CB 1.601 40.105 38.487 0.028 0.000 1.513 97 N HN -0.012 nan 8.380 nan 0.000 0.505 98 A N 1.021 123.811 122.820 -0.050 0.000 2.332 98 A HA 0.721 5.041 4.320 0.000 0.000 0.300 98 A C -1.078 176.408 177.584 -0.163 0.000 1.153 98 A CA -0.387 51.556 52.037 -0.157 0.000 0.764 98 A CB 0.025 19.051 19.000 0.043 0.000 1.174 98 A HN 0.597 nan 8.150 nan 0.000 0.467 99 I N 2.555 122.931 120.570 -0.324 0.000 2.530 99 I HA 0.514 4.684 4.170 0.000 0.000 0.297 99 I C -0.608 175.431 176.117 -0.129 0.000 1.011 99 I CA -0.540 60.662 61.300 -0.164 0.000 1.107 99 I CB 2.083 40.001 38.000 -0.136 0.000 1.285 99 I HN 0.486 nan 8.210 nan 0.000 0.436 100 I N 5.720 126.318 120.570 0.046 0.000 2.447 100 I HA 0.343 4.513 4.170 0.000 0.000 0.287 100 I C -0.840 175.393 176.117 0.193 0.000 1.023 100 I CA -0.825 60.563 61.300 0.148 0.000 1.083 100 I CB 2.125 40.231 38.000 0.176 0.000 1.245 100 I HN 0.155 nan 8.210 nan 0.000 0.434 101 V N 5.806 125.899 119.914 0.300 0.000 2.350 101 V HA 0.631 4.751 4.120 0.000 0.000 0.276 101 V C 0.336 176.644 176.094 0.355 0.000 1.028 101 V CA -0.308 62.206 62.300 0.357 0.000 0.860 101 V CB 1.345 33.514 31.823 0.577 0.000 0.990 101 V HN 0.820 nan 8.190 nan 0.000 0.453 102 A N 4.008 126.982 122.820 0.256 0.000 2.350 102 A HA 1.039 5.359 4.320 0.000 0.000 0.324 102 A C 0.163 177.863 177.584 0.193 0.000 1.118 102 A CA 0.098 52.266 52.037 0.218 0.000 0.783 102 A CB 1.834 20.921 19.000 0.145 0.000 1.236 102 A HN 1.337 nan 8.150 nan 0.000 0.457 103 G N -0.848 108.063 108.800 0.186 0.000 2.320 103 G HA2 0.529 4.489 3.960 0.000 0.000 0.296 103 G HA3 0.529 4.489 3.960 0.000 0.000 0.296 103 G C -1.903 173.044 174.900 0.077 0.000 1.306 103 G CA -0.171 44.990 45.100 0.103 0.000 0.836 103 G HN 1.244 nan 8.290 nan 0.000 0.517 104 V N 1.432 121.355 119.914 0.016 0.000 2.487 104 V HA 0.370 4.490 4.120 0.000 0.000 0.298 104 V C 0.787 176.855 176.094 -0.044 0.000 1.028 104 V CA -0.649 61.646 62.300 -0.008 0.000 0.860 104 V CB 1.502 33.313 31.823 -0.021 0.000 0.991 104 V HN 0.765 nan 8.190 nan 0.000 0.427 105 Q N 3.592 123.364 119.800 -0.046 0.000 1.941 105 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 105 Q C 2.163 178.115 176.000 -0.079 0.000 0.982 105 Q CA 1.997 57.742 55.803 -0.097 0.000 0.839 105 Q CB -0.517 28.177 28.738 -0.073 0.000 0.904 105 Q HN 0.986 nan 8.270 nan 0.000 0.427 106 G N 1.170 109.956 108.800 -0.024 0.000 2.471 106 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 106 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 106 G C 0.079 174.962 174.900 -0.029 0.000 1.125 106 G CA 0.147 45.233 45.100 -0.025 0.000 0.775 106 G HN 0.236 nan 8.290 nan 0.000 0.548 107 D N 0.829 121.216 120.400 -0.022 0.000 2.506 107 D HA 0.209 4.849 4.640 0.000 0.000 0.234 107 D C 0.508 176.802 176.300 -0.011 0.000 1.143 107 D CA 0.526 54.516 54.000 -0.017 0.000 0.871 107 D CB 0.584 41.383 40.800 -0.001 0.000 1.190 107 D HN 0.227 nan 8.370 nan 0.000 0.459 108 Q N 0.816 120.598 119.800 -0.030 0.000 2.293 108 Q HA 0.473 4.813 4.340 0.000 0.000 0.251 108 Q C -0.723 175.298 176.000 0.034 0.000 0.930 108 Q CA -0.258 55.527 55.803 -0.030 0.000 0.893 108 Q CB 0.960 29.636 28.738 -0.103 0.000 1.215 108 Q HN 0.408 nan 8.270 nan 0.000 0.425 109 F N 2.989 122.883 119.950 -0.093 0.000 2.507 109 F HA 0.606 5.133 4.527 0.000 0.000 0.328 109 F C -1.786 173.967 175.800 -0.077 0.000 1.136 109 F CA -1.181 56.761 58.000 -0.096 0.000 0.930 109 F CB 1.019 39.959 39.000 -0.101 0.000 1.166 109 F HN 0.442 nan 8.300 nan 0.000 0.436 110 L N 7.333 128.204 121.223 -0.588 0.000 2.555 110 L HA 0.562 4.902 4.340 0.000 0.000 0.264 110 L C -1.353 175.196 176.870 -0.535 0.000 0.972 110 L CA -0.177 54.453 54.840 -0.349 0.000 0.876 110 L CB 1.254 43.227 42.059 -0.143 0.000 1.216 110 L HN 0.777 nan 8.230 nan 0.000 0.415 111 R N 2.622 122.824 120.500 -0.497 0.000 2.808 111 R HA 0.540 4.880 4.340 0.000 0.000 0.272 111 R C -1.942 174.411 176.300 0.089 0.000 0.995 111 R CA -0.718 55.133 56.100 -0.416 0.000 0.917 111 R CB 2.088 31.707 30.300 -1.135 0.000 1.217 111 R HN 0.570 nan 8.270 nan 0.000 0.471 112 Y N 1.651 121.937 120.300 -0.023 0.000 2.509 112 Y HA 0.713 5.263 4.550 0.000 0.000 0.341 112 Y C -1.538 174.355 175.900 -0.012 0.000 1.038 112 Y CA -0.647 57.433 58.100 -0.034 0.000 1.089 112 Y CB 2.020 40.292 38.460 -0.313 0.000 1.241 112 Y HN 0.309 nan 8.280 nan 0.000 0.468 113 V N 5.752 125.273 119.914 -0.655 0.000 2.882 113 V HA 0.370 4.490 4.120 0.000 0.000 0.295 113 V C -1.792 173.863 176.094 -0.733 0.000 1.273 113 V CA -0.480 61.514 62.300 -0.510 0.000 0.949 113 V CB 1.716 33.301 31.823 -0.396 0.000 1.071 113 V HN 1.048 nan 8.190 nan 0.000 0.432 114 N N 4.765 123.193 118.700 -0.452 0.000 3.002 114 N HA 0.451 5.191 4.740 0.000 0.000 0.331 114 N C 0.993 176.382 175.510 -0.201 0.000 1.384 114 N CA -0.316 52.545 53.050 -0.316 0.000 0.780 114 N CB 0.650 39.064 38.487 -0.121 0.000 1.492 114 N HN 0.703 nan 8.380 nan 0.000 0.608 115 L N -2.327 118.768 121.223 -0.214 0.000 2.349 115 L HA 0.121 4.461 4.340 0.000 0.000 0.220 115 L C 0.851 177.600 176.870 -0.202 0.000 1.130 115 L CA 1.350 56.036 54.840 -0.257 0.000 0.791 115 L CB -0.505 41.265 42.059 -0.482 0.000 0.918 115 L HN 0.415 nan 8.230 nan 0.000 0.444 116 L N 0.660 121.805 121.223 -0.130 0.000 2.567 116 L HA 0.277 4.617 4.340 0.000 0.000 0.225 116 L C 1.588 178.494 176.870 0.060 0.000 1.119 116 L CA 0.573 55.381 54.840 -0.052 0.000 0.871 116 L CB -0.249 41.802 42.059 -0.014 0.000 1.036 116 L HN 0.613 nan 8.230 nan 0.000 0.459 117 G N 0.252 109.070 108.800 0.030 0.000 2.141 117 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 117 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 117 G C 0.220 175.144 174.900 0.040 0.000 0.982 117 G CA 0.052 45.209 45.100 0.096 0.000 0.662 117 G HN 0.092 nan 8.290 nan 0.000 0.527 118 V N 1.405 121.344 119.914 0.042 0.000 2.775 118 V HA 0.706 4.826 4.120 0.000 0.000 0.299 118 V C 0.928 177.040 176.094 0.030 0.000 1.062 118 V CA 0.807 63.148 62.300 0.068 0.000 1.063 118 V CB 1.420 33.331 31.823 0.146 0.000 0.994 118 V HN 1.021 nan 8.190 nan 0.000 0.483 119 T N 1.500 116.078 114.554 0.040 0.000 2.894 119 T HA 0.828 5.178 4.350 0.000 0.000 0.309 119 T C -1.215 173.493 174.700 0.014 0.000 1.208 119 T CA -0.715 61.393 62.100 0.013 0.000 1.016 119 T CB 2.091 71.095 68.868 0.227 0.000 1.192 119 T HN 1.054 nan 8.240 nan 0.000 0.491 120 Y N -2.258 118.149 120.300 0.179 0.000 2.687 120 Y HA 0.768 5.318 4.550 0.000 0.000 0.338 120 Y C -1.168 174.701 175.900 -0.051 0.000 1.189 120 Y CA -1.340 56.771 58.100 0.019 0.000 1.097 120 Y CB 0.540 38.982 38.460 -0.030 0.000 1.342 120 Y HN 0.771 nan 8.280 nan 0.000 0.461 121 S N 1.041 116.811 115.700 0.118 0.000 2.568 121 S HA 0.886 5.356 4.470 0.000 0.000 0.302 121 S C -1.076 173.516 174.600 -0.013 0.000 1.082 121 S CA -0.410 57.773 58.200 -0.028 0.000 1.009 121 S CB 1.789 64.870 63.200 -0.199 0.000 1.069 121 S HN 0.950 nan 8.310 nan 0.000 0.500 122 S N 1.107 116.781 115.700 -0.043 0.000 2.565 122 S HA 0.461 4.931 4.470 0.000 0.000 0.274 122 S C -2.575 171.992 174.600 -0.056 0.000 1.144 122 S CA -1.027 57.139 58.200 -0.057 0.000 0.849 122 S CB 1.032 64.191 63.200 -0.069 0.000 1.103 122 S HN 0.303 nan 8.310 nan 0.000 0.455 123 P HA -0.027 nan 4.420 nan 0.000 0.218 123 P C 0.395 177.681 177.300 -0.022 0.000 1.146 123 P CA 1.597 64.674 63.100 -0.040 0.000 0.820 123 P CB -0.045 31.635 31.700 -0.032 0.000 0.778 124 T N -3.554 110.988 114.554 -0.021 0.000 2.900 124 T HA 0.693 5.043 4.350 0.000 0.000 0.295 124 T C -1.059 173.642 174.700 0.001 0.000 1.044 124 T CA -0.886 61.212 62.100 -0.003 0.000 0.995 124 T CB 1.428 70.292 68.868 -0.006 0.000 1.072 124 T HN -0.209 nan 8.240 nan 0.000 0.473 125 L N 1.193 122.435 121.223 0.032 0.000 2.513 125 L HA 0.826 5.166 4.340 0.000 0.000 0.261 125 L C -0.692 176.231 176.870 0.088 0.000 0.945 125 L CA -1.142 53.739 54.840 0.068 0.000 0.848 125 L CB 2.129 44.267 42.059 0.130 0.000 1.334 125 L HN 1.137 nan 8.230 nan 0.000 0.407 126 A N 0.988 123.858 122.820 0.083 0.000 2.572 126 A HA 0.881 5.201 4.320 0.000 0.000 0.295 126 A C -0.575 177.091 177.584 0.136 0.000 1.072 126 A CA -0.447 51.651 52.037 0.102 0.000 0.691 126 A CB 2.149 21.182 19.000 0.055 0.000 1.291 126 A HN 0.634 nan 8.150 nan 0.000 0.404 127 T N -1.028 113.639 114.554 0.187 0.000 2.950 127 T HA 0.759 5.109 4.350 0.000 0.000 0.288 127 T C 0.965 175.771 174.700 0.176 0.000 1.035 127 T CA 0.564 62.804 62.100 0.235 0.000 1.028 127 T CB 1.134 70.169 68.868 0.277 0.000 1.109 127 T HN 2.675 nan 8.240 nan 0.000 0.514 128 G N 1.229 110.130 108.800 0.169 0.000 2.614 128 G HA2 -0.319 3.641 3.960 0.000 0.000 0.303 128 G HA3 -0.319 3.641 3.960 0.000 0.000 0.303 128 G C 0.466 175.465 174.900 0.165 0.000 1.270 128 G CA 0.699 45.900 45.100 0.169 0.000 0.988 128 G HN 0.781 nan 8.290 nan 0.000 0.551 129 F N 2.345 122.402 119.950 0.179 0.000 2.192 129 F HA -0.014 4.513 4.527 -0.000 0.000 0.301 129 F C 2.975 178.862 175.800 0.144 0.000 1.079 129 F CA 2.590 60.709 58.000 0.198 0.000 1.303 129 F CB -0.608 38.469 39.000 0.128 0.000 1.024 129 F HN 0.546 nan 8.300 nan 0.000 0.494 130 G N -0.723 108.238 108.800 0.267 0.000 2.442 130 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 130 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 130 G C 1.874 176.812 174.900 0.063 0.000 1.141 130 G CA 0.759 45.950 45.100 0.151 0.000 0.763 130 G HN 0.481 nan 8.290 nan 0.000 0.554 131 A N 0.213 123.021 122.820 -0.020 0.000 2.019 131 A HA -0.033 4.287 4.320 0.000 0.000 0.219 131 A C 2.057 179.471 177.584 -0.284 0.000 1.164 131 A CA 1.927 53.847 52.037 -0.194 0.000 0.644 131 A CB -0.480 18.324 19.000 -0.327 0.000 0.805 131 A HN 0.552 nan 8.150 nan 0.000 0.449 132 H N -2.244 116.828 119.070 0.003 0.000 2.486 132 H HA 0.288 4.844 4.556 0.000 0.000 0.287 132 H C 1.995 177.350 175.328 0.046 0.000 1.010 132 H CA 1.257 57.304 56.048 -0.002 0.000 1.324 132 H CB 0.162 29.895 29.762 -0.049 0.000 1.446 132 H HN 0.395 nan 8.280 nan 0.000 0.537 133 M N -0.933 118.785 119.600 0.197 0.000 2.999 133 M HA 0.247 4.727 4.480 0.000 0.000 0.246 133 M C 2.429 178.781 176.300 0.087 0.000 1.478 133 M CA 0.741 56.131 55.300 0.150 0.000 1.243 133 M CB 0.228 32.944 32.600 0.193 0.000 1.213 133 M HN 0.262 nan 8.290 nan 0.000 0.564 134 A N 1.456 124.324 122.820 0.079 0.000 1.865 134 A HA -0.195 4.125 4.320 0.000 0.000 0.217 134 A C 1.865 179.461 177.584 0.020 0.000 1.191 134 A CA 2.033 54.095 52.037 0.042 0.000 0.623 134 A CB -1.031 17.992 19.000 0.039 0.000 0.826 134 A HN 0.465 nan 8.150 nan 0.000 0.444 135 N N 0.128 118.831 118.700 0.005 0.000 2.037 135 N HA -0.146 4.595 4.740 0.000 0.000 0.196 135 N C -0.564 174.938 175.510 -0.013 0.000 1.034 135 N CA 2.154 55.193 53.050 -0.018 0.000 0.861 135 N CB -1.714 36.738 38.487 -0.057 0.000 1.039 135 N HN 0.284 nan 8.380 nan 0.000 0.427 136 P HA -0.116 nan 4.420 nan 0.000 0.216 136 P C 1.652 178.953 177.300 0.002 0.000 1.154 136 P CA 1.025 64.125 63.100 -0.001 0.000 0.865 136 P CB -0.017 31.692 31.700 0.015 0.000 0.789 137 L N -1.706 119.523 121.223 0.009 0.000 2.007 137 L HA -0.127 4.213 4.340 0.000 0.000 0.205 137 L C 2.481 179.354 176.870 0.004 0.000 1.073 137 L CA 1.304 56.149 54.840 0.008 0.000 0.744 137 L CB -1.191 40.876 42.059 0.014 0.000 0.898 137 L HN -0.081 nan 8.230 nan 0.000 0.435 138 L N -0.401 120.825 121.223 0.005 0.000 2.127 138 L HA -0.204 4.136 4.340 0.000 0.000 0.211 138 L C 2.647 179.518 176.870 0.001 0.000 1.089 138 L CA 1.249 56.092 54.840 0.006 0.000 0.757 138 L CB -0.642 41.422 42.059 0.009 0.000 0.899 138 L HN 0.248 nan 8.230 nan 0.000 0.434 139 R N 0.219 120.715 120.500 -0.007 0.000 2.237 139 R HA -0.096 4.244 4.340 0.000 0.000 0.219 139 R C 2.101 178.395 176.300 -0.010 0.000 1.080 139 R CA 0.663 56.754 56.100 -0.014 0.000 0.995 139 R CB -0.074 30.212 30.300 -0.025 0.000 0.875 139 R HN 0.374 nan 8.270 nan 0.000 0.462 140 K N 0.078 120.475 120.400 -0.006 0.000 2.228 140 K HA 0.019 4.339 4.320 0.000 0.000 0.202 140 K C 0.768 177.367 176.600 -0.001 0.000 1.051 140 K CA 0.494 56.778 56.287 -0.004 0.000 0.960 140 K CB 0.295 32.793 32.500 -0.003 0.000 0.743 140 K HN -0.060 nan 8.250 nan 0.000 0.458 145 K N 0.909 121.327 120.400 0.032 0.000 2.404 145 K HA 0.227 4.547 4.320 0.000 0.000 0.194 145 K C -0.026 176.598 176.600 0.041 0.000 1.023 145 K CA 0.623 56.928 56.287 0.030 0.000 1.094 145 K CB 0.475 32.986 32.500 0.019 0.000 0.841 145 K HN 0.158 nan 8.250 nan 0.000 0.523 146 T N 1.928 116.521 114.554 0.065 0.000 2.771 146 T HA 0.151 4.501 4.350 0.000 0.000 0.281 146 T C 0.093 174.859 174.700 0.109 0.000 0.982 146 T CA -0.705 61.442 62.100 0.079 0.000 0.978 146 T CB 1.547 70.473 68.868 0.097 0.000 0.930 146 T HN 0.184 nan 8.240 nan 0.000 0.447 147 T N -0.398 114.177 114.554 0.035 0.000 2.934 147 T HA 0.346 4.696 4.350 0.000 0.000 0.283 147 T C 1.643 176.227 174.700 -0.194 0.000 1.005 147 T CA -0.895 61.192 62.100 -0.022 0.000 1.041 147 T CB 0.893 69.744 68.868 -0.028 0.000 1.042 147 T HN 0.197 nan 8.240 nan 0.000 0.505 148 V N 1.717 121.389 119.914 -0.404 0.000 2.453 148 V HA -0.204 3.916 4.120 0.000 0.000 0.252 148 V C 2.754 178.657 176.094 -0.319 0.000 1.068 148 V CA 1.784 63.681 62.300 -0.671 0.000 1.070 148 V CB -1.327 30.166 31.823 -0.551 0.000 0.664 148 V HN 0.794 nan 8.190 nan 0.000 0.461 149 Q N -0.017 119.674 119.800 -0.181 0.000 2.046 149 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 149 Q C 2.307 178.256 176.000 -0.084 0.000 0.975 149 Q CA 1.749 57.489 55.803 -0.105 0.000 0.836 149 Q CB -0.718 27.981 28.738 -0.065 0.000 0.896 149 Q HN 0.534 nan 8.270 nan 0.000 0.428 150 V N 0.870 120.740 119.914 -0.074 0.000 2.237 150 V HA -0.293 3.827 4.120 0.000 0.000 0.245 150 V C 2.169 178.237 176.094 -0.043 0.000 1.046 150 V CA 1.833 64.108 62.300 -0.042 0.000 1.007 150 V CB -1.364 30.446 31.823 -0.021 0.000 0.638 150 V HN 0.432 nan 8.190 nan 0.000 0.445 151 A N -0.065 122.715 122.820 -0.066 0.000 1.849 151 A HA -0.349 3.971 4.320 0.000 0.000 0.217 151 A C 2.298 179.856 177.584 -0.043 0.000 1.202 151 A CA 2.399 54.414 52.037 -0.037 0.000 0.629 151 A CB -0.840 18.133 19.000 -0.046 0.000 0.834 151 A HN 0.634 nan 8.150 nan 0.000 0.447 152 E N -0.486 119.657 120.200 -0.094 0.000 2.171 152 E HA -0.280 4.070 4.350 0.000 0.000 0.197 152 E C 2.004 178.595 176.600 -0.016 0.000 0.997 152 E CA 1.530 57.900 56.400 -0.050 0.000 0.810 152 E CB -0.140 29.517 29.700 -0.072 0.000 0.738 152 E HN 0.781 nan 8.360 nan 0.000 0.467 153 E N -0.176 120.009 120.200 -0.024 0.000 2.028 153 E HA -0.212 4.138 4.350 0.000 0.000 0.191 153 E C 1.990 178.589 176.600 -0.001 0.000 0.988 153 E CA 1.021 57.417 56.400 -0.007 0.000 0.799 153 E CB -0.197 29.496 29.700 -0.012 0.000 0.755 153 E HN 0.333 nan 8.360 nan 0.000 0.447 154 A N 1.725 124.543 122.820 -0.003 0.000 1.873 154 A HA -0.217 4.103 4.320 0.000 0.000 0.218 154 A C 2.180 179.762 177.584 -0.003 0.000 1.193 154 A CA 1.693 53.730 52.037 0.001 0.000 0.629 154 A CB -0.743 18.260 19.000 0.006 0.000 0.826 154 A HN 0.362 nan 8.150 nan 0.000 0.447 155 I N 0.102 120.672 120.570 0.000 0.000 2.118 155 I HA -0.230 3.940 4.170 0.000 0.000 0.241 155 I C 2.526 178.619 176.117 -0.040 0.000 1.070 155 I CA 1.630 62.924 61.300 -0.009 0.000 1.327 155 I CB -1.470 36.539 38.000 0.014 0.000 1.034 155 I HN 0.177 nan 8.210 nan 0.000 0.405 156 V N 1.228 121.141 119.914 -0.002 0.000 2.568 156 V HA -0.286 3.834 4.120 0.000 0.000 0.253 156 V C 2.302 178.372 176.094 -0.040 0.000 1.072 156 V CA 2.057 64.362 62.300 0.008 0.000 1.084 156 V CB -1.177 30.702 31.823 0.092 0.000 0.676 156 V HN 0.542 nan 8.190 nan 0.000 0.469 157 N N 0.457 119.143 118.700 -0.024 0.000 2.080 157 N HA -0.177 4.563 4.740 0.000 0.000 0.189 157 N C 2.000 177.485 175.510 -0.043 0.000 1.036 157 N CA 1.340 54.378 53.050 -0.019 0.000 0.846 157 N CB -0.107 38.381 38.487 0.001 0.000 1.015 157 N HN 0.427 nan 8.380 nan 0.000 0.423 158 A N 1.924 124.717 122.820 -0.045 0.000 1.873 158 A HA -0.201 4.119 4.320 0.000 0.000 0.218 158 A C 2.259 179.784 177.584 -0.099 0.000 1.193 158 A CA 1.680 53.690 52.037 -0.045 0.000 0.629 158 A CB -0.643 18.336 19.000 -0.035 0.000 0.826 158 A HN 0.372 nan 8.150 nan 0.000 0.447 159 M N -0.907 118.571 119.600 -0.204 0.000 2.144 159 M HA -0.180 4.300 4.480 0.000 0.000 0.260 159 M C 2.222 178.377 176.300 -0.242 0.000 1.067 159 M CA 2.057 57.148 55.300 -0.348 0.000 1.095 159 M CB -1.264 30.841 32.600 -0.825 0.000 1.365 159 M HN 0.641 nan 8.290 nan 0.000 0.406 160 R N 0.259 120.641 120.500 -0.197 0.000 2.066 160 R HA -0.102 4.238 4.340 0.000 0.000 0.232 160 R C 2.059 178.202 176.300 -0.261 0.000 1.131 160 R CA 1.493 57.458 56.100 -0.225 0.000 0.955 160 R CB -0.169 30.016 30.300 -0.192 0.000 0.851 160 R HN 0.210 nan 8.270 nan 0.000 0.432 161 V N 1.893 121.759 119.914 -0.081 0.000 2.287 161 V HA -0.284 3.836 4.120 0.000 0.000 0.248 161 V C 2.484 178.610 176.094 0.053 0.000 1.053 161 V CA 1.901 64.247 62.300 0.076 0.000 1.027 161 V CB -0.524 31.351 31.823 0.086 0.000 0.646 161 V HN 0.355 nan 8.190 nan 0.000 0.447 162 L N -1.272 119.953 121.223 0.003 0.000 2.079 162 L HA -0.238 4.102 4.340 0.000 0.000 0.210 162 L C 2.517 179.378 176.870 -0.014 0.000 1.081 162 L CA 1.990 56.826 54.840 -0.006 0.000 0.752 162 L CB -0.735 41.320 42.059 -0.007 0.000 0.896 162 L HN 0.408 nan 8.230 nan 0.000 0.433 163 Y N -0.623 119.594 120.300 -0.139 0.000 2.352 163 Y HA -0.249 4.301 4.550 0.000 0.000 0.292 163 Y C 2.258 178.152 175.900 -0.010 0.000 1.136 163 Y CA 1.168 59.203 58.100 -0.108 0.000 1.227 163 Y CB -0.166 38.200 38.460 -0.157 0.000 0.991 163 Y HN 0.060 nan 8.280 nan 0.000 0.545 164 Y N -0.248 120.017 120.300 -0.058 0.000 2.243 164 Y HA -0.036 4.514 4.550 0.000 0.000 0.293 164 Y C 2.041 177.850 175.900 -0.153 0.000 1.124 164 Y CA 1.213 59.238 58.100 -0.125 0.000 1.159 164 Y CB -0.138 38.258 38.460 -0.108 0.000 1.008 164 Y HN -0.054 nan 8.280 nan 0.000 0.527 165 R N -0.354 120.160 120.500 0.025 0.000 2.365 165 R HA 0.122 4.462 4.340 0.000 0.000 0.223 165 R C -0.462 175.660 176.300 -0.298 0.000 0.899 165 R CA 0.112 56.164 56.100 -0.080 0.000 1.059 165 R CB -0.267 30.026 30.300 -0.011 0.000 1.086 165 R HN 0.142 nan 8.270 nan 0.000 0.522 166 D N 0.507 120.677 120.400 -0.383 0.000 2.329 166 D HA 0.301 4.941 4.640 0.000 0.000 0.232 166 D C 0.694 176.789 176.300 -0.340 0.000 1.088 166 D CA -0.294 53.320 54.000 -0.642 0.000 0.835 166 D CB 1.646 42.102 40.800 -0.573 0.000 1.078 166 D HN 0.045 nan 8.370 nan 0.000 0.495 167 A N 4.974 127.626 122.820 -0.279 0.000 2.172 167 A HA -0.080 4.240 4.320 0.000 0.000 0.216 167 A C 1.381 178.922 177.584 -0.072 0.000 1.154 167 A CA 0.772 52.733 52.037 -0.128 0.000 0.701 167 A CB 0.031 18.992 19.000 -0.064 0.000 0.789 167 A HN 0.440 nan 8.150 nan 0.000 0.465 168 R N 0.509 120.967 120.500 -0.070 0.000 2.696 168 R HA 0.176 4.516 4.340 0.000 0.000 0.355 168 R C -0.127 176.194 176.300 0.035 0.000 1.138 168 R CA 0.496 56.603 56.100 0.012 0.000 1.059 168 R CB -0.388 29.949 30.300 0.062 0.000 1.380 168 R HN 0.561 nan 8.270 nan 0.000 0.578 169 S N -1.264 114.447 115.700 0.018 0.000 2.718 169 S HA 0.634 5.104 4.470 0.000 0.000 0.300 169 S C -0.033 174.701 174.600 0.222 0.000 1.117 169 S CA -0.622 57.640 58.200 0.103 0.000 1.002 169 S CB 2.569 65.820 63.200 0.086 0.000 1.092 169 S HN 0.036 nan 8.310 nan 0.000 0.542 170 S N -0.961 114.904 115.700 0.274 0.000 2.599 170 S HA 0.490 4.960 4.470 0.000 0.000 0.294 170 S C 0.674 175.363 174.600 0.147 0.000 1.094 170 S CA -0.883 57.483 58.200 0.277 0.000 0.931 170 S CB 1.787 65.089 63.200 0.169 0.000 1.093 170 S HN 0.843 nan 8.310 nan 0.000 0.488 171 R N 1.420 121.836 120.500 -0.140 0.000 2.100 171 R HA 0.123 4.463 4.340 0.000 0.000 0.220 171 R C -0.306 175.954 176.300 -0.066 0.000 1.091 171 R CA 0.836 56.616 56.100 -0.533 0.000 0.986 171 R CB -0.229 29.702 30.300 -0.614 0.000 0.888 171 R HN 0.703 nan 8.270 nan 0.000 0.444 172 N N 0.383 119.094 118.700 0.018 0.000 2.488 172 N HA 0.243 4.983 4.740 0.000 0.000 0.274 172 N C -0.798 174.825 175.510 0.188 0.000 1.111 172 N CA -0.310 52.770 53.050 0.049 0.000 0.974 172 N CB 0.905 39.395 38.487 0.005 0.000 1.089 172 N HN 0.121 nan 8.380 nan 0.000 0.465 173 F N -1.818 118.112 119.950 -0.033 0.000 2.869 173 F HA 0.803 5.330 4.527 0.000 0.000 0.325 173 F C -0.828 174.957 175.800 -0.025 0.000 1.184 173 F CA -1.122 56.870 58.000 -0.015 0.000 0.951 173 F CB 1.144 40.131 39.000 -0.022 0.000 1.421 173 F HN 0.197 nan 8.300 nan 0.000 0.501 174 S N 1.049 116.854 115.700 0.175 0.000 2.548 174 S HA 0.788 5.258 4.470 0.000 0.000 0.286 174 S C -1.567 173.037 174.600 0.007 0.000 1.098 174 S CA -0.697 57.466 58.200 -0.062 0.000 0.930 174 S CB 1.925 65.102 63.200 -0.038 0.000 1.070 174 S HN 0.835 nan 8.310 nan 0.000 0.480 175 L N 1.756 122.849 121.223 -0.216 0.000 2.409 175 L HA 0.953 5.293 4.340 0.000 0.000 0.262 175 L C -1.416 175.237 176.870 -0.362 0.000 0.992 175 L CA -0.470 54.292 54.840 -0.130 0.000 0.817 175 L CB 1.733 43.818 42.059 0.043 0.000 1.350 175 L HN 0.815 nan 8.230 nan 0.000 0.411 176 A N 4.530 127.216 122.820 -0.225 0.000 2.486 176 A HA 0.809 5.129 4.320 0.000 0.000 0.300 176 A C -1.510 176.072 177.584 -0.002 0.000 1.048 176 A CA -0.442 51.483 52.037 -0.186 0.000 0.696 176 A CB 1.412 20.290 19.000 -0.203 0.000 1.278 176 A HN 0.603 nan 8.150 nan 0.000 0.405 177 I N 1.909 122.509 120.570 0.050 0.000 2.569 177 I HA 0.516 4.686 4.170 0.000 0.000 0.296 177 I C -0.703 175.498 176.117 0.140 0.000 1.028 177 I CA -0.459 60.916 61.300 0.124 0.000 1.082 177 I CB 2.068 40.136 38.000 0.113 0.000 1.264 177 I HN 0.479 nan 8.210 nan 0.000 0.429 178 I N 4.348 125.015 120.570 0.162 0.000 2.466 178 I HA 0.286 4.456 4.170 0.000 0.000 0.279 178 I C -1.097 175.082 176.117 0.103 0.000 1.033 178 I CA -0.311 61.056 61.300 0.111 0.000 1.123 178 I CB 1.364 39.411 38.000 0.078 0.000 1.237 178 I HN 0.584 nan 8.210 nan 0.000 0.460 179 D N 6.340 126.814 120.400 0.123 0.000 2.192 179 D HA 0.174 4.814 4.640 0.000 0.000 0.246 179 D C 0.891 177.224 176.300 0.055 0.000 1.042 179 D CA -0.455 53.620 54.000 0.124 0.000 0.847 179 D CB 2.275 43.195 40.800 0.199 0.000 1.186 179 D HN 0.614 nan 8.370 nan 0.000 0.461 180 K N 2.030 122.442 120.400 0.021 0.000 2.515 180 K HA -0.020 4.300 4.320 0.000 0.000 0.196 180 K C 0.299 176.913 176.600 0.023 0.000 1.038 180 K CA 0.470 56.763 56.287 0.009 0.000 0.967 180 K CB 0.194 32.688 32.500 -0.010 0.000 0.780 180 K HN 0.183 nan 8.250 nan 0.000 0.483 184 L N 1.503 122.769 121.223 0.071 0.000 2.264 184 L HA 0.701 5.041 4.340 0.000 0.000 0.289 184 L C -0.545 176.392 176.870 0.111 0.000 1.044 184 L CA -0.327 54.572 54.840 0.098 0.000 0.807 184 L CB 1.393 43.514 42.059 0.104 0.000 1.192 184 L HN 0.509 nan 8.230 nan 0.000 0.425 185 T N 5.024 119.649 114.554 0.119 0.000 2.792 185 T HA 0.388 4.738 4.350 0.000 0.000 0.280 185 T C -0.991 173.800 174.700 0.153 0.000 0.990 185 T CA -0.137 62.031 62.100 0.113 0.000 0.960 185 T CB 1.063 69.971 68.868 0.067 0.000 0.939 185 T HN 0.359 nan 8.240 nan 0.000 0.439 186 F N 4.005 123.967 119.950 0.021 0.000 2.430 186 F HA 0.429 4.956 4.527 0.000 0.000 0.362 186 F C -0.138 175.663 175.800 0.002 0.000 1.103 186 F CA -1.026 56.986 58.000 0.020 0.000 1.045 186 F CB 0.774 39.786 39.000 0.019 0.000 1.276 186 F HN 0.313 nan 8.300 nan 0.000 0.444 187 K N 5.953 126.267 120.400 -0.144 0.000 2.248 187 K HA 0.365 4.685 4.320 0.000 0.000 0.281 187 K C -0.482 176.039 176.600 -0.132 0.000 1.054 187 K CA -0.648 55.586 56.287 -0.090 0.000 0.903 187 K CB 1.702 34.125 32.500 -0.130 0.000 1.077 187 K HN 0.538 nan 8.250 nan 0.000 0.474 188 K N 1.591 121.996 120.400 0.009 0.000 2.221 188 K HA 0.196 4.516 4.320 0.000 0.000 0.243 188 K C -0.310 176.239 176.600 -0.085 0.000 0.968 188 K CA -0.742 55.556 56.287 0.018 0.000 0.846 188 K CB 1.135 33.726 32.500 0.152 0.000 1.141 188 K HN 0.556 nan 8.250 nan 0.000 0.434 189 N N 0.178 118.815 118.700 -0.104 0.000 2.725 189 N HA -0.210 4.530 4.740 0.000 0.000 0.249 189 N C -1.000 174.364 175.510 -0.243 0.000 1.103 189 N CA 0.308 53.278 53.050 -0.135 0.000 0.707 189 N CB -1.310 37.136 38.487 -0.069 0.000 1.043 189 N HN 0.235 nan 8.380 nan 0.000 0.553 190 L N 0.176 121.119 121.223 -0.466 0.000 2.476 190 L HA 0.331 4.671 4.340 0.000 0.000 0.255 190 L C 0.895 177.445 176.870 -0.534 0.000 1.218 190 L CA 0.769 55.237 54.840 -0.620 0.000 0.819 190 L CB 0.319 41.696 42.059 -1.138 0.000 1.119 190 L HN 0.224 nan 8.230 nan 0.000 0.485 191 Q N -0.706 118.913 119.800 -0.301 0.000 2.416 191 Q HA 0.464 4.804 4.340 0.000 0.000 0.281 191 Q C -1.591 174.459 176.000 0.083 0.000 1.067 191 Q CA -0.913 54.844 55.803 -0.077 0.000 0.809 191 Q CB 2.714 31.404 28.738 -0.080 0.000 1.418 191 Q HN 0.268 nan 8.270 nan 0.000 0.411 192 V N 2.865 122.807 119.914 0.047 0.000 2.470 192 V HA 0.152 4.272 4.120 0.000 0.000 0.276 192 V C 0.147 176.233 176.094 -0.013 0.000 1.040 192 V CA 0.252 62.553 62.300 0.001 0.000 1.008 192 V CB 0.624 32.326 31.823 -0.202 0.000 0.990 192 V HN 0.601 nan 8.190 nan 0.000 0.477 193 E N 3.104 123.321 120.200 0.029 0.000 2.412 193 E HA 0.434 4.784 4.350 0.000 0.000 0.255 193 E C -0.104 176.539 176.600 0.071 0.000 0.933 193 E CA -1.026 55.402 56.400 0.047 0.000 0.823 193 E CB 0.751 30.473 29.700 0.038 0.000 1.352 193 E HN 0.621 nan 8.360 nan 0.000 0.406 194 N N 0.420 119.174 118.700 0.091 0.000 2.696 194 N HA -0.189 4.551 4.740 0.000 0.000 0.256 194 N C -0.664 174.942 175.510 0.162 0.000 1.031 194 N CA 0.788 53.904 53.050 0.109 0.000 0.730 194 N CB -1.155 37.380 38.487 0.080 0.000 0.894 194 N HN 0.416 nan 8.380 nan 0.000 0.544 195 M N 0.614 120.354 119.600 0.233 0.000 2.157 195 M HA 0.191 4.671 4.480 0.000 0.000 0.354 195 M C 0.653 177.165 176.300 0.353 0.000 1.170 195 M CA -0.177 55.343 55.300 0.367 0.000 1.060 195 M CB 1.495 34.419 32.600 0.540 0.000 1.615 195 M HN -0.151 nan 8.290 nan 0.000 0.460 196 K N 2.534 123.076 120.400 0.238 0.000 2.285 196 K HA 0.150 4.470 4.320 0.000 0.000 0.286 196 K C -0.571 176.035 176.600 0.009 0.000 1.072 196 K CA 0.282 56.661 56.287 0.153 0.000 0.913 196 K CB 1.132 33.685 32.500 0.089 0.000 1.067 196 K HN 0.739 nan 8.250 nan 0.000 0.479 197 W N 0.487 121.879 121.300 0.155 0.000 2.576 197 W HA -0.001 4.658 4.660 -0.000 0.000 0.236 197 W C 1.381 177.745 176.519 -0.259 0.000 0.989 197 W CA -0.237 57.044 57.345 -0.106 0.000 1.254 197 W CB 0.267 29.695 29.460 -0.055 0.000 0.857 197 W HN 0.701 nan 8.180 nan 0.000 0.662 198 D N 1.476 121.992 120.400 0.192 0.000 2.192 198 D HA -0.326 4.314 4.640 0.000 0.000 0.189 198 D C 1.904 178.239 176.300 0.058 0.000 1.007 198 D CA 2.765 56.839 54.000 0.123 0.000 0.859 198 D CB -0.381 40.515 40.800 0.160 0.000 0.936 198 D HN 0.163 nan 8.370 nan 0.000 0.447 199 F N -0.168 119.816 119.950 0.057 0.000 2.287 199 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 199 F C 2.089 177.918 175.800 0.048 0.000 1.069 199 F CA 0.802 58.821 58.000 0.030 0.000 1.372 199 F CB -1.298 37.697 39.000 -0.010 0.000 1.056 199 F HN 0.026 nan 8.300 nan 0.000 0.523 200 A N 2.107 124.559 122.820 -0.613 0.000 1.986 200 A HA -0.260 4.060 4.320 0.000 0.000 0.220 200 A C 2.434 179.951 177.584 -0.110 0.000 1.171 200 A CA 2.181 53.993 52.037 -0.374 0.000 0.640 200 A CB -0.866 17.972 19.000 -0.271 0.000 0.811 200 A HN 0.700 nan 8.150 nan 0.000 0.451 201 K N -0.705 119.660 120.400 -0.059 0.000 2.097 201 K HA -0.153 4.167 4.320 0.000 0.000 0.205 201 K C 0.616 177.221 176.600 0.009 0.000 1.050 201 K CA 1.546 57.824 56.287 -0.014 0.000 0.938 201 K CB -0.426 32.075 32.500 0.002 0.000 0.718 201 K HN 0.247 nan 8.250 nan 0.000 0.442 202 D N 0.995 121.415 120.400 0.034 0.000 2.371 202 D HA 0.054 4.694 4.640 0.000 0.000 0.221 202 D C 0.440 176.768 176.300 0.046 0.000 0.986 202 D CA 0.656 54.685 54.000 0.048 0.000 0.899 202 D CB 0.038 40.886 40.800 0.079 0.000 0.902 202 D HN 0.323 nan 8.370 nan 0.000 0.530 203 I N 2.263 122.858 120.570 0.041 0.000 2.339 203 I HA 0.176 4.346 4.170 0.000 0.000 0.290 203 I C 0.128 176.257 176.117 0.020 0.000 0.994 203 I CA -0.688 60.637 61.300 0.042 0.000 1.191 203 I CB 1.045 39.084 38.000 0.065 0.000 1.343 203 I HN -0.263 nan 8.210 nan 0.000 0.458 204 K N 5.000 125.406 120.400 0.011 0.000 2.502 204 K HA 0.779 5.099 4.320 0.000 0.000 0.257 204 K C -0.301 176.282 176.600 -0.029 0.000 0.938 204 K CA -0.492 55.791 56.287 -0.006 0.000 0.819 204 K CB 1.864 34.354 32.500 -0.016 0.000 1.333 204 K HN 0.748 nan 8.250 nan 0.000 0.434 205 G N 1.709 110.480 108.800 -0.049 0.000 2.855 205 G HA2 -0.297 3.663 3.960 0.000 0.000 0.352 205 G HA3 -0.297 3.663 3.960 0.000 0.000 0.352 205 G C -0.416 174.442 174.900 -0.071 0.000 1.415 205 G CA 0.219 45.228 45.100 -0.150 0.000 0.871 205 G HN 1.097 nan 8.290 nan 0.000 0.543 206 Y N -0.984 119.323 120.300 0.010 0.000 2.720 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.268 206 Y C 1.301 177.207 175.900 0.010 0.000 1.142 206 Y CA -0.090 58.017 58.100 0.012 0.000 1.193 206 Y CB -0.036 38.430 38.460 0.010 0.000 1.176 206 Y HN 1.763 nan 8.280 nan 0.000 0.542 207 G N 0.536 109.318 108.800 -0.030 0.000 3.815 207 G HA2 -0.145 3.815 3.960 0.000 0.000 0.112 207 G HA3 -0.145 3.815 3.960 0.000 0.000 0.112 207 G C 0.941 175.812 174.900 -0.047 0.000 2.124 207 G CA 0.189 45.296 45.100 0.012 0.000 0.991 207 G HN 0.348 nan 8.290 nan 0.000 0.287 208 T N -0.400 114.097 114.554 -0.095 0.000 3.057 208 T HA 0.314 4.664 4.350 0.000 0.000 0.254 208 T C 1.050 175.689 174.700 -0.102 0.000 1.094 208 T CA 1.005 63.059 62.100 -0.077 0.000 1.088 208 T CB 0.387 69.223 68.868 -0.053 0.000 0.934 208 T HN 0.445 nan 8.240 nan 0.000 0.497 209 Q N 1.207 120.906 119.800 -0.168 0.000 2.330 209 Q HA 0.153 4.493 4.340 0.000 0.000 0.279 209 Q C 0.789 176.737 176.000 -0.087 0.000 1.024 209 Q CA 0.324 56.039 55.803 -0.146 0.000 0.900 209 Q CB 0.639 29.250 28.738 -0.212 0.000 1.221 209 Q HN 0.330 nan 8.270 nan 0.000 0.396 210 K N 3.370 123.733 120.400 -0.062 0.000 2.335 210 K HA 0.182 4.502 4.320 0.000 0.000 0.195 210 K C 0.595 177.176 176.600 -0.032 0.000 1.058 210 K CA 0.283 56.546 56.287 -0.040 0.000 0.988 210 K CB 0.385 32.867 32.500 -0.030 0.000 0.880 210 K HN 0.656 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494