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 2zcy_1_M 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 0.000 174.758 174.700 0.097 0.000 1.109 -8 T CA 0.000 62.167 62.100 0.112 0.000 1.349 -8 T CB 0.000 68.918 68.868 0.083 0.000 0.612 -7 Q N 1.984 121.874 119.800 0.149 0.000 3.177 -7 Q HA 0.815 5.155 4.340 0.000 0.000 0.339 -7 Q C -1.536 174.321 176.000 -0.238 0.000 0.912 -7 Q CA -1.294 54.509 55.803 -0.000 0.000 0.818 -7 Q CB 1.733 30.490 28.738 0.032 0.000 1.448 -7 Q HN 0.614 nan 8.270 nan 0.000 0.489 -6 Q N -0.639 118.904 119.800 -0.428 0.000 2.281 -6 Q HA 0.526 4.866 4.340 0.000 0.000 0.263 -6 Q C -2.853 172.763 176.000 -0.641 0.000 0.989 -6 Q CA -1.975 53.385 55.803 -0.739 0.000 0.852 -6 Q CB 2.084 30.576 28.738 -0.410 0.000 1.337 -6 Q HN 0.414 nan 8.270 nan 0.000 0.418 -5 P HA 0.019 nan 4.420 nan 0.000 0.268 -5 P C -0.340 176.797 177.300 -0.272 0.000 1.208 -5 P CA -0.161 62.648 63.100 -0.486 0.000 0.777 -5 P CB 1.125 32.518 31.700 -0.512 0.000 0.875 -4 I N 0.513 121.004 120.570 -0.131 0.000 4.021 -4 I HA 0.082 4.252 4.170 0.000 0.000 0.245 -4 I C 0.710 176.830 176.117 0.005 0.000 1.093 -4 I CA 0.368 61.610 61.300 -0.096 0.000 1.702 -4 I CB -0.660 37.339 38.000 -0.001 0.000 1.597 -4 I HN 0.016 nan 8.210 nan 0.000 0.443 -3 V N 3.376 123.378 119.914 0.147 0.000 2.432 -3 V HA 0.441 4.561 4.120 0.000 0.000 0.275 -3 V C 0.180 176.371 176.094 0.161 0.000 1.043 -3 V CA -0.108 62.340 62.300 0.246 0.000 0.925 -3 V CB 0.831 32.861 31.823 0.346 0.000 0.985 -3 V HN 0.654 nan 8.190 nan 0.000 0.466 -2 T N 1.842 116.488 114.554 0.152 0.000 2.906 -2 T HA 0.827 5.177 4.350 0.000 0.000 0.295 -2 T C -0.039 174.746 174.700 0.141 0.000 1.075 -2 T CA -0.277 61.903 62.100 0.133 0.000 1.005 -2 T CB 2.019 70.950 68.868 0.106 0.000 1.136 -2 T HN 0.840 nan 8.240 nan 0.000 0.498 2 S N 0.118 115.896 115.700 0.130 0.000 2.536 2 S HA 0.319 4.789 4.470 0.000 0.000 0.290 2 S C -0.376 174.286 174.600 0.102 0.000 1.302 2 S CA -0.022 58.255 58.200 0.128 0.000 1.037 2 S CB 0.083 63.362 63.200 0.131 0.000 0.804 2 S HN 0.662 nan 8.310 nan 0.000 0.506 3 V N 4.194 124.172 119.914 0.106 0.000 2.488 3 V HA 0.435 4.555 4.120 0.000 0.000 0.293 3 V C -0.058 176.090 176.094 0.092 0.000 1.027 3 V CA -0.616 61.742 62.300 0.096 0.000 0.862 3 V CB 1.080 32.969 31.823 0.111 0.000 1.008 3 V HN 0.781 nan 8.190 nan 0.000 0.428 4 I N 2.987 123.594 120.570 0.061 0.000 2.750 4 I HA 1.047 5.217 4.170 0.000 0.000 0.308 4 I C -0.107 176.042 176.117 0.053 0.000 1.016 4 I CA -0.324 61.007 61.300 0.052 0.000 1.098 4 I CB 2.440 40.453 38.000 0.021 0.000 1.279 4 I HN 0.669 nan 8.210 nan 0.000 0.454 5 S N 5.205 120.938 115.700 0.056 0.000 2.595 5 S HA 0.792 5.262 4.470 0.000 0.000 0.270 5 S C -0.784 173.848 174.600 0.053 0.000 1.145 5 S CA -0.836 57.400 58.200 0.060 0.000 0.825 5 S CB 1.807 65.053 63.200 0.076 0.000 1.107 5 S HN 1.182 nan 8.310 nan 0.000 0.461 6 M N -0.306 119.331 119.600 0.062 0.000 2.949 6 M HA 0.666 5.146 4.480 0.000 0.000 0.270 6 M C -2.494 173.850 176.300 0.074 0.000 1.221 6 M CA -0.912 54.422 55.300 0.055 0.000 0.818 6 M CB 1.938 34.572 32.600 0.057 0.000 1.635 6 M HN 0.820 nan 8.290 nan 0.000 0.492 7 K N 0.635 121.066 120.400 0.052 0.000 2.378 7 K HA 0.698 5.018 4.320 0.000 0.000 0.252 7 K C -1.693 174.947 176.600 0.066 0.000 0.931 7 K CA -0.732 55.565 56.287 0.016 0.000 0.794 7 K CB 1.753 34.213 32.500 -0.066 0.000 1.181 7 K HN 0.715 nan 8.250 nan 0.000 0.425 8 Y N -1.468 118.831 120.300 -0.001 0.000 2.679 8 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 8 Y C -0.462 175.437 175.900 -0.001 0.000 1.183 8 Y CA -1.563 56.536 58.100 -0.001 0.000 1.290 8 Y CB -0.255 38.206 38.460 0.002 0.000 1.489 8 Y HN 0.691 nan 8.280 nan 0.000 0.583 9 D N 1.272 121.773 120.400 0.168 0.000 2.433 9 D HA -0.098 4.542 4.640 0.000 0.000 0.274 9 D C 0.812 177.060 176.300 -0.086 0.000 1.344 9 D CA 0.504 54.532 54.000 0.046 0.000 0.989 9 D CB -0.547 40.322 40.800 0.114 0.000 1.116 9 D HN 0.774 nan 8.370 nan 0.000 0.533 10 N N 1.572 120.257 118.700 -0.024 0.000 1.774 10 N HA -0.299 4.441 4.740 0.000 0.000 0.221 10 N C 0.529 176.030 175.510 -0.015 0.000 1.434 10 N CA 2.021 55.063 53.050 -0.014 0.000 0.848 10 N CB -0.916 37.567 38.487 -0.007 0.000 1.367 10 N HN 0.594 nan 8.380 nan 0.000 0.670 11 G N -1.337 106.717 108.800 -1.244 0.000 3.259 11 G HA2 0.678 4.638 3.960 0.000 0.000 0.178 11 G HA3 0.678 4.638 3.960 0.000 0.000 0.178 11 G C -0.752 173.638 174.900 -0.850 0.000 1.129 11 G CA 0.011 44.619 45.100 -0.821 0.000 0.816 11 G HN 0.857 nan 8.290 nan 0.000 0.634 12 V N -2.341 117.411 119.914 -0.270 0.000 3.114 12 V HA 0.706 4.826 4.120 0.000 0.000 0.308 12 V C -0.097 176.128 176.094 0.218 0.000 1.168 12 V CA -0.772 61.529 62.300 0.001 0.000 1.015 12 V CB 1.737 33.561 31.823 0.003 0.000 1.050 12 V HN 0.704 nan 8.190 nan 0.000 0.433 13 I N 0.989 121.683 120.570 0.207 0.000 4.398 13 I HA 0.414 4.584 4.170 0.000 0.000 0.310 13 I C -0.342 175.828 176.117 0.087 0.000 1.232 13 I CA 0.407 61.796 61.300 0.149 0.000 1.312 13 I CB 1.143 39.220 38.000 0.129 0.000 1.347 13 I HN 0.441 nan 8.210 nan 0.000 0.454 14 I N 1.084 121.658 120.570 0.006 0.000 2.802 14 I HA 0.739 4.909 4.170 0.000 0.000 0.298 14 I C -0.447 175.686 176.117 0.026 0.000 1.176 14 I CA -0.781 60.527 61.300 0.012 0.000 1.025 14 I CB 1.559 39.549 38.000 -0.016 0.000 1.243 14 I HN 0.130 nan 8.210 nan 0.000 0.424 15 A N 3.227 126.066 122.820 0.032 0.000 2.593 15 A HA 0.650 4.970 4.320 0.000 0.000 0.445 15 A C -1.723 175.898 177.584 0.061 0.000 0.678 15 A CA -0.205 51.865 52.037 0.054 0.000 0.490 15 A CB -0.496 18.550 19.000 0.077 0.000 2.267 15 A HN 2.199 nan 8.150 nan 0.000 0.428 16 A N 0.807 123.693 122.820 0.110 0.000 2.565 16 A HA 0.652 4.972 4.320 0.000 0.000 0.298 16 A C -0.720 176.967 177.584 0.173 0.000 1.062 16 A CA 0.220 52.320 52.037 0.105 0.000 0.723 16 A CB 0.880 19.942 19.000 0.103 0.000 1.282 16 A HN 2.191 nan 8.150 nan 0.000 0.400 17 D N 2.671 123.159 120.400 0.148 0.000 2.736 17 D HA 0.287 4.927 4.640 0.000 0.000 0.228 17 D C 1.165 177.565 176.300 0.166 0.000 1.077 17 D CA 1.144 55.265 54.000 0.201 0.000 1.096 17 D CB -1.061 39.824 40.800 0.141 0.000 1.138 17 D HN 1.672 nan 8.370 nan 0.000 0.461 18 T N -1.608 112.979 114.554 0.056 0.000 13.889 18 T HA -0.401 3.949 4.350 0.000 0.000 0.419 18 T C 0.480 175.211 174.700 0.051 0.000 1.441 18 T CA 0.718 62.849 62.100 0.052 0.000 2.341 18 T CB -1.703 67.201 68.868 0.059 0.000 2.774 18 T HN 0.599 nan 8.240 nan 0.000 0.402 19 L N 3.956 125.259 121.223 0.133 0.000 2.715 19 L HA 0.389 4.729 4.340 0.000 0.000 0.317 19 L C 0.928 177.894 176.870 0.161 0.000 1.263 19 L CA 1.452 56.376 54.840 0.140 0.000 0.860 19 L CB -0.377 41.755 42.059 0.122 0.000 1.103 19 L HN 1.284 nan 8.230 nan 0.000 0.522 20 G N 4.080 113.003 108.800 0.206 0.000 3.114 20 G HA2 0.505 4.465 3.960 0.000 0.000 0.320 20 G HA3 0.505 4.465 3.960 0.000 0.000 0.320 20 G C -0.465 174.576 174.900 0.235 0.000 1.453 20 G CA -0.234 45.025 45.100 0.264 0.000 1.084 20 G HN 0.786 nan 8.290 nan 0.000 0.516 21 S N 0.529 116.328 115.700 0.166 0.000 2.600 21 S HA 0.313 4.783 4.470 0.000 0.000 0.265 21 S C -0.708 174.003 174.600 0.184 0.000 1.325 21 S CA -0.077 58.198 58.200 0.125 0.000 1.002 21 S CB 1.100 64.354 63.200 0.090 0.000 0.921 21 S HN 0.591 nan 8.310 nan 0.000 0.554 22 Y N 0.891 121.175 120.300 -0.026 0.000 2.535 22 Y HA 0.470 5.020 4.550 -0.000 0.000 0.351 22 Y C 0.626 176.508 175.900 -0.030 0.000 1.050 22 Y CA 0.564 58.647 58.100 -0.029 0.000 1.168 22 Y CB -0.372 38.036 38.460 -0.088 0.000 1.116 22 Y HN 1.013 nan 8.280 nan 0.000 0.654 23 G N 1.579 110.323 108.800 -0.093 0.000 2.527 23 G HA2 -0.372 3.588 3.960 0.000 0.000 0.262 23 G HA3 -0.372 3.588 3.960 0.000 0.000 0.262 23 G C 0.933 175.825 174.900 -0.013 0.000 1.153 23 G CA 0.325 45.367 45.100 -0.098 0.000 0.954 23 G HN 1.060 nan 8.290 nan 0.000 0.552 24 S N -0.210 115.488 115.700 -0.003 0.000 2.575 24 S HA 0.503 4.973 4.470 0.000 0.000 0.215 24 S C 0.809 175.423 174.600 0.023 0.000 0.966 24 S CA 1.066 59.273 58.200 0.012 0.000 0.911 24 S CB 0.459 63.663 63.200 0.006 0.000 0.780 24 S HN 1.517 nan 8.310 nan 0.000 0.514 25 L N 2.661 123.912 121.223 0.046 0.000 2.278 25 L HA 0.451 4.791 4.340 0.000 0.000 0.287 25 L C -0.248 176.630 176.870 0.014 0.000 1.072 25 L CA -0.525 54.337 54.840 0.036 0.000 0.819 25 L CB 0.326 42.426 42.059 0.069 0.000 1.176 25 L HN 0.237 nan 8.230 nan 0.000 0.435 26 L N 6.366 127.586 121.223 -0.006 0.000 2.416 26 L HA 0.231 4.571 4.340 0.000 0.000 0.243 26 L C 1.672 178.497 176.870 -0.075 0.000 1.373 26 L CA -0.018 54.819 54.840 -0.005 0.000 1.227 26 L CB -0.745 41.327 42.059 0.020 0.000 1.428 26 L HN 0.791 nan 8.230 nan 0.000 0.425 27 R N 1.548 121.940 120.500 -0.179 0.000 2.082 27 R HA -0.063 4.277 4.340 0.000 0.000 0.234 27 R C -0.005 175.955 176.300 -0.568 0.000 1.136 27 R CA 1.443 57.246 56.100 -0.495 0.000 0.935 27 R CB 0.180 29.970 30.300 -0.850 0.000 0.842 27 R HN 0.224 nan 8.270 nan 0.000 0.430 28 F N -0.661 119.307 119.950 0.030 0.000 2.469 28 F HA 0.312 4.839 4.527 0.000 0.000 0.332 28 F C 0.482 176.305 175.800 0.039 0.000 1.103 28 F CA -0.858 57.157 58.000 0.026 0.000 0.979 28 F CB 1.832 40.848 39.000 0.027 0.000 1.137 28 F HN -0.055 nan 8.300 nan 0.000 0.463 29 N N 0.315 119.148 118.700 0.222 0.000 2.197 29 N HA 0.154 4.894 4.740 0.000 0.000 0.201 29 N C 1.109 176.688 175.510 0.115 0.000 1.148 29 N CA 0.061 53.195 53.050 0.140 0.000 0.883 29 N CB 0.726 39.269 38.487 0.094 0.000 1.012 29 N HN 0.782 nan 8.380 nan 0.000 0.507 30 G N 0.452 109.320 108.800 0.112 0.000 4.291 30 G HA2 0.261 4.221 3.960 0.000 0.000 0.304 30 G HA3 0.261 4.221 3.960 0.000 0.000 0.304 30 G C -0.472 174.470 174.900 0.069 0.000 1.264 30 G CA -0.149 44.995 45.100 0.074 0.000 1.039 30 G HN -0.039 nan 8.290 nan 0.000 0.578 31 V N 1.022 120.992 119.914 0.093 0.000 2.389 31 V HA 0.225 4.345 4.120 0.000 0.000 0.264 31 V C 0.045 176.196 176.094 0.096 0.000 1.049 31 V CA -0.766 61.584 62.300 0.084 0.000 0.932 31 V CB 1.118 33.007 31.823 0.110 0.000 1.011 31 V HN 0.393 nan 8.190 nan 0.000 0.475 32 E N 4.878 125.130 120.200 0.087 0.000 2.194 32 E HA 0.291 4.641 4.350 0.000 0.000 0.284 32 E C 0.551 177.227 176.600 0.126 0.000 1.035 32 E CA -0.059 56.416 56.400 0.125 0.000 0.836 32 E CB 0.696 30.469 29.700 0.122 0.000 1.070 32 E HN 0.500 nan 8.360 nan 0.000 0.401 33 R N 3.957 124.544 120.500 0.145 0.000 2.509 33 R HA 0.298 4.638 4.340 0.000 0.000 0.300 33 R C -0.250 176.135 176.300 0.142 0.000 0.985 33 R CA -0.168 56.009 56.100 0.129 0.000 1.092 33 R CB 0.322 30.693 30.300 0.118 0.000 1.237 33 R HN 0.383 nan 8.270 nan 0.000 0.546 34 L N 2.374 123.717 121.223 0.200 0.000 2.294 34 L HA 0.440 4.780 4.340 0.000 0.000 0.283 34 L C -0.649 176.401 176.870 0.299 0.000 1.015 34 L CA -0.802 54.177 54.840 0.231 0.000 0.831 34 L CB 1.593 43.760 42.059 0.181 0.000 1.217 34 L HN -0.062 nan 8.230 nan 0.000 0.420 35 I N 4.904 125.592 120.570 0.197 0.000 2.307 35 I HA 0.357 4.527 4.170 0.000 0.000 0.289 35 I C -2.322 173.883 176.117 0.145 0.000 1.021 35 I CA -2.687 58.698 61.300 0.142 0.000 1.224 35 I CB 0.956 39.006 38.000 0.083 0.000 1.376 35 I HN 0.218 nan 8.210 nan 0.000 0.470 36 P HA 0.272 nan 4.420 nan 0.000 0.287 36 P C -0.502 176.826 177.300 0.048 0.000 1.281 36 P CA -0.301 62.871 63.100 0.120 0.000 0.781 36 P CB 1.270 33.036 31.700 0.110 0.000 0.903 37 V N 4.174 124.113 119.914 0.041 0.000 2.350 37 V HA 0.609 4.729 4.120 0.000 0.000 0.285 37 V C 0.955 177.048 176.094 -0.001 0.000 1.014 37 V CA 0.538 62.843 62.300 0.009 0.000 0.831 37 V CB 0.286 32.113 31.823 0.007 0.000 1.000 37 V HN 0.992 nan 8.190 nan 0.000 0.433 38 G N 5.454 114.248 108.800 -0.011 0.000 2.527 38 G HA2 -0.197 3.763 3.960 0.000 0.000 0.268 38 G HA3 -0.197 3.763 3.960 0.000 0.000 0.268 38 G C -0.171 174.730 174.900 0.003 0.000 1.175 38 G CA 0.424 45.516 45.100 -0.013 0.000 0.962 38 G HN 1.140 nan 8.290 nan 0.000 0.560 39 D N -0.594 119.808 120.400 0.005 0.000 3.118 39 D HA 0.269 4.909 4.640 0.000 0.000 0.352 39 D C 0.330 176.641 176.300 0.019 0.000 1.498 39 D CA 0.371 54.385 54.000 0.023 0.000 0.759 39 D CB -1.369 39.443 40.800 0.021 0.000 1.251 39 D HN 0.995 nan 8.370 nan 0.000 0.504 40 N N -1.599 117.105 118.700 0.007 0.000 1.938 40 N HA 0.070 4.810 4.740 0.000 0.000 0.225 40 N C -0.808 174.697 175.510 -0.008 0.000 1.400 40 N CA -0.411 52.636 53.050 -0.006 0.000 0.772 40 N CB 1.077 39.541 38.487 -0.037 0.000 1.124 40 N HN -0.081 nan 8.380 nan 0.000 0.513 41 T N 0.859 115.418 114.554 0.008 0.000 2.952 41 T HA 0.445 4.795 4.350 0.000 0.000 0.305 41 T C -1.473 173.265 174.700 0.064 0.000 1.064 41 T CA -0.445 61.666 62.100 0.018 0.000 1.008 41 T CB 2.864 71.715 68.868 -0.029 0.000 1.078 41 T HN -0.063 nan 8.240 nan 0.000 0.459 42 V N 3.090 123.060 119.914 0.092 0.000 2.623 42 V HA 0.496 4.616 4.120 0.000 0.000 0.304 42 V C -0.610 175.557 176.094 0.122 0.000 1.054 42 V CA -0.738 61.637 62.300 0.124 0.000 0.882 42 V CB 2.124 34.026 31.823 0.132 0.000 1.002 42 V HN 0.749 nan 8.190 nan 0.000 0.424 43 V N 4.074 124.060 119.914 0.120 0.000 2.347 43 V HA 0.652 4.772 4.120 0.000 0.000 0.280 43 V C 0.782 176.941 176.094 0.108 0.000 1.021 43 V CA -0.285 62.082 62.300 0.111 0.000 0.847 43 V CB 1.582 33.458 31.823 0.088 0.000 0.990 43 V HN 0.939 nan 8.190 nan 0.000 0.444 44 G N 5.586 114.448 108.800 0.104 0.000 2.322 44 G HA2 0.711 4.671 3.960 0.000 0.000 0.309 44 G HA3 0.711 4.671 3.960 0.000 0.000 0.309 44 G C -0.748 174.200 174.900 0.079 0.000 1.121 44 G CA -0.371 44.787 45.100 0.096 0.000 0.886 44 G HN 0.611 nan 8.290 nan 0.000 0.447 45 I N 1.588 122.205 120.570 0.079 0.000 2.569 45 I HA 0.494 4.664 4.170 0.000 0.000 0.296 45 I C 0.211 176.378 176.117 0.082 0.000 1.028 45 I CA -0.752 60.586 61.300 0.064 0.000 1.082 45 I CB 2.491 40.526 38.000 0.058 0.000 1.264 45 I HN 0.592 nan 8.210 nan 0.000 0.429 46 S N 3.063 118.811 115.700 0.079 0.000 2.634 46 S HA 1.008 5.478 4.470 0.000 0.000 0.296 46 S C -0.142 174.531 174.600 0.122 0.000 1.104 46 S CA -0.129 58.136 58.200 0.107 0.000 0.920 46 S CB 2.225 65.497 63.200 0.120 0.000 1.111 46 S HN 1.360 nan 8.310 nan 0.000 0.493 47 G N 0.987 109.880 108.800 0.156 0.000 2.416 47 G HA2 -0.031 3.929 3.960 0.000 0.000 0.203 47 G HA3 -0.031 3.929 3.960 0.000 0.000 0.203 47 G C -0.891 174.121 174.900 0.188 0.000 1.227 47 G CA -0.148 45.079 45.100 0.212 0.000 1.041 47 G HN 1.128 nan 8.290 nan 0.000 0.546 48 D N 0.587 121.119 120.400 0.221 0.000 2.472 48 D HA 0.300 4.940 4.640 0.000 0.000 0.248 48 D C 1.941 178.320 176.300 0.130 0.000 1.174 48 D CA -0.186 53.903 54.000 0.149 0.000 0.883 48 D CB 0.257 41.149 40.800 0.153 0.000 1.149 48 D HN 0.355 nan 8.370 nan 0.000 0.488 49 I N 2.828 123.469 120.570 0.118 0.000 2.439 49 I HA -0.182 3.988 4.170 0.000 0.000 0.251 49 I C 2.345 178.512 176.117 0.083 0.000 1.139 49 I CA 0.838 62.199 61.300 0.103 0.000 1.438 49 I CB -1.448 36.616 38.000 0.107 0.000 1.085 49 I HN 0.542 nan 8.210 nan 0.000 0.427 50 S N 0.733 116.481 115.700 0.080 0.000 2.382 50 S HA -0.183 4.287 4.470 0.000 0.000 0.228 50 S C 1.594 176.248 174.600 0.090 0.000 1.027 50 S CA 1.289 59.529 58.200 0.067 0.000 0.991 50 S CB -0.365 62.867 63.200 0.054 0.000 0.823 50 S HN 0.325 nan 8.310 nan 0.000 0.469 51 D N 1.143 121.602 120.400 0.097 0.000 2.178 51 D HA -0.006 4.634 4.640 0.000 0.000 0.202 51 D C 1.852 178.240 176.300 0.146 0.000 0.974 51 D CA 1.092 55.163 54.000 0.117 0.000 0.841 51 D CB -0.393 40.476 40.800 0.115 0.000 0.953 51 D HN 0.508 nan 8.370 nan 0.000 0.478 52 M N 0.364 120.032 119.600 0.113 0.000 2.086 52 M HA -0.221 4.259 4.480 0.000 0.000 0.261 52 M C 1.868 178.218 176.300 0.083 0.000 1.067 52 M CA 1.510 56.865 55.300 0.093 0.000 1.116 52 M CB -0.010 32.640 32.600 0.084 0.000 1.348 52 M HN -0.101 nan 8.290 nan 0.000 0.407 53 Q N -1.128 118.719 119.800 0.079 0.000 2.135 53 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 53 Q C 1.936 177.977 176.000 0.068 0.000 0.981 53 Q CA 2.124 57.961 55.803 0.057 0.000 0.856 53 Q CB -0.601 28.162 28.738 0.042 0.000 0.902 53 Q HN 0.725 nan 8.270 nan 0.000 0.425 54 H N 0.694 119.776 119.070 0.020 0.000 2.357 54 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 54 H C 1.759 177.101 175.328 0.024 0.000 1.082 54 H CA 1.541 57.601 56.048 0.020 0.000 1.342 54 H CB -0.058 29.716 29.762 0.021 0.000 1.389 54 H HN 0.142 nan 8.280 nan 0.000 0.511 55 I N 0.197 120.772 120.570 0.007 0.000 2.614 55 I HA -0.160 4.010 4.170 0.000 0.000 0.258 55 I C 2.394 178.486 176.117 -0.043 0.000 1.189 55 I CA 1.128 62.406 61.300 -0.036 0.000 1.462 55 I CB -0.238 37.782 38.000 0.033 0.000 1.092 55 I HN 0.457 nan 8.210 nan 0.000 0.442 56 E N 0.958 121.143 120.200 -0.025 0.000 2.072 56 E HA -0.237 4.113 4.350 0.000 0.000 0.191 56 E C 2.343 178.916 176.600 -0.045 0.000 0.985 56 E CA 0.853 57.243 56.400 -0.017 0.000 0.801 56 E CB 0.084 29.783 29.700 -0.001 0.000 0.750 56 E HN 0.311 nan 8.360 nan 0.000 0.452 57 R N 0.434 120.886 120.500 -0.081 0.000 2.081 57 R HA -0.109 4.231 4.340 0.000 0.000 0.235 57 R C 2.493 178.733 176.300 -0.101 0.000 1.131 57 R CA 0.890 56.936 56.100 -0.090 0.000 0.960 57 R CB -0.186 30.052 30.300 -0.104 0.000 0.856 57 R HN 0.184 nan 8.270 nan 0.000 0.436 58 L N 0.655 121.792 121.223 -0.144 0.000 2.043 58 L HA -0.251 4.089 4.340 0.000 0.000 0.212 58 L C 2.401 179.271 176.870 -0.000 0.000 1.075 58 L CA 1.340 56.147 54.840 -0.055 0.000 0.752 58 L CB -0.404 41.648 42.059 -0.012 0.000 0.891 58 L HN 0.305 nan 8.230 nan 0.000 0.432 59 L N -0.601 120.623 121.223 0.001 0.000 2.027 59 L HA -0.207 4.133 4.340 0.000 0.000 0.206 59 L C 2.623 179.462 176.870 -0.052 0.000 1.074 59 L CA 1.352 56.189 54.840 -0.004 0.000 0.745 59 L CB -0.426 41.641 42.059 0.014 0.000 0.898 59 L HN 0.185 nan 8.230 nan 0.000 0.433 60 K N -0.173 120.195 120.400 -0.054 0.000 2.097 60 K HA -0.168 4.152 4.320 0.000 0.000 0.206 60 K C 1.648 178.192 176.600 -0.094 0.000 1.049 60 K CA 1.378 57.625 56.287 -0.067 0.000 0.933 60 K CB -0.163 32.303 32.500 -0.056 0.000 0.717 60 K HN 0.264 nan 8.250 nan 0.000 0.442 61 D N 1.160 121.502 120.400 -0.096 0.000 2.144 61 D HA -0.139 4.501 4.640 0.000 0.000 0.200 61 D C 1.814 178.010 176.300 -0.174 0.000 0.978 61 D CA 0.677 54.607 54.000 -0.118 0.000 0.833 61 D CB -0.129 40.618 40.800 -0.088 0.000 0.961 61 D HN 0.094 nan 8.370 nan 0.000 0.470 62 L N 0.474 121.584 121.223 -0.188 0.000 2.046 62 L HA -0.161 4.179 4.340 0.000 0.000 0.208 62 L C 2.227 178.973 176.870 -0.207 0.000 1.077 62 L CA 0.870 55.558 54.840 -0.255 0.000 0.747 62 L CB -0.042 41.839 42.059 -0.296 0.000 0.896 62 L HN -0.057 nan 8.230 nan 0.000 0.432 63 V N -0.564 119.254 119.914 -0.159 0.000 2.343 63 V HA -0.290 3.830 4.120 0.000 0.000 0.247 63 V C 2.525 178.502 176.094 -0.196 0.000 1.051 63 V CA 2.297 64.512 62.300 -0.140 0.000 1.036 63 V CB -0.671 31.092 31.823 -0.099 0.000 0.654 63 V HN 0.501 nan 8.190 nan 0.000 0.451 64 T N -0.617 113.796 114.554 -0.235 0.000 2.708 64 T HA -0.241 4.109 4.350 0.000 0.000 0.266 64 T C 1.904 176.199 174.700 -0.675 0.000 1.037 64 T CA 1.893 63.780 62.100 -0.356 0.000 1.146 64 T CB -0.198 68.492 68.868 -0.297 0.000 0.865 64 T HN 0.482 nan 8.240 nan 0.000 0.435 65 E N 1.344 121.195 120.200 -0.583 0.000 2.058 65 E HA -0.151 4.199 4.350 0.000 0.000 0.194 65 E C 2.073 178.443 176.600 -0.384 0.000 0.997 65 E CA 1.225 57.266 56.400 -0.599 0.000 0.801 65 E CB -0.365 29.166 29.700 -0.281 0.000 0.746 65 E HN 0.394 nan 8.360 nan 0.000 0.450 66 N N -0.448 118.100 118.700 -0.254 0.000 2.272 66 N HA -0.166 4.574 4.740 0.000 0.000 0.185 66 N C 1.319 176.764 175.510 -0.107 0.000 1.014 66 N CA 1.404 54.369 53.050 -0.143 0.000 0.870 66 N CB -0.213 38.210 38.487 -0.106 0.000 0.975 66 N HN 0.236 nan 8.380 nan 0.000 0.433 67 A N -0.940 121.779 122.820 -0.169 0.000 2.067 67 A HA -0.022 4.298 4.320 0.000 0.000 0.217 67 A C 0.599 178.215 177.584 0.053 0.000 1.156 67 A CA 0.334 52.325 52.037 -0.076 0.000 0.683 67 A CB -0.687 18.253 19.000 -0.100 0.000 0.808 67 A HN 0.384 nan 8.150 nan 0.000 0.455 68 Y N 0.813 121.096 120.300 -0.028 0.000 2.627 68 Y HA 0.069 4.619 4.550 0.000 0.000 0.360 68 Y C 0.980 176.866 175.900 -0.023 0.000 1.194 68 Y CA -0.839 57.246 58.100 -0.025 0.000 1.283 68 Y CB -1.815 36.628 38.460 -0.029 0.000 1.229 68 Y HN 0.263 nan 8.280 nan 0.000 0.476 69 L N -0.702 120.529 121.223 0.012 0.000 4.565 69 L HA -0.324 4.016 4.340 0.000 0.000 0.545 69 L C 1.061 177.939 176.870 0.012 0.000 0.922 69 L CA 0.546 55.393 54.840 0.012 0.000 0.862 69 L CB -1.513 40.554 42.059 0.014 0.000 1.876 69 L HN 0.388 nan 8.230 nan 0.000 0.927 70 A N -0.278 122.547 122.820 0.009 0.000 2.594 70 A HA 0.399 4.719 4.320 0.000 0.000 0.291 70 A C 0.983 178.567 177.584 0.000 0.000 1.374 70 A CA 1.128 53.166 52.037 0.002 0.000 1.025 70 A CB -0.120 18.878 19.000 -0.005 0.000 1.072 70 A HN 0.685 nan 8.150 nan 0.000 0.555 71 A N 2.309 125.165 122.820 0.060 0.000 1.869 71 A HA 0.653 4.973 4.320 0.000 0.000 0.147 71 A C 1.277 178.909 177.584 0.080 0.000 1.424 71 A CA 0.888 52.949 52.037 0.040 0.000 1.956 71 A CB -1.099 17.904 19.000 0.005 0.000 1.927 71 A HN 2.308 nan 8.150 nan 0.000 1.065 75 E N 2.484 122.401 120.200 -0.471 0.000 2.222 75 E HA 0.343 4.693 4.350 0.000 0.000 0.272 75 E C -1.935 174.337 176.600 -0.547 0.000 0.982 75 E CA -1.751 54.229 56.400 -0.700 0.000 0.842 75 E CB 2.104 30.988 29.700 -1.358 0.000 1.144 75 E HN 0.238 nan 8.360 nan 0.000 0.397 76 P HA -0.203 nan 4.420 nan 0.000 0.215 76 P C 1.430 178.215 177.300 -0.858 0.000 1.157 76 P CA 1.993 64.737 63.100 -0.594 0.000 0.874 76 P CB 0.176 31.503 31.700 -0.621 0.000 0.790 77 S N -2.011 113.116 115.700 -0.955 0.000 2.387 77 S HA -0.256 4.214 4.470 0.000 0.000 0.230 77 S C 1.835 176.416 174.600 -0.033 0.000 1.035 77 S CA 1.402 59.272 58.200 -0.551 0.000 1.014 77 S CB -1.806 61.291 63.200 -0.172 0.000 0.836 77 S HN 0.054 nan 8.310 nan 0.000 0.466 78 Y N 1.847 122.084 120.300 -0.105 0.000 2.133 78 Y HA 0.165 4.715 4.550 0.000 0.000 0.287 78 Y C 2.465 178.381 175.900 0.026 0.000 1.134 78 Y CA -0.363 57.726 58.100 -0.018 0.000 1.133 78 Y CB -1.311 37.123 38.460 -0.044 0.000 0.987 78 Y HN 0.226 nan 8.280 nan 0.000 0.502 79 I N -0.894 119.756 120.570 0.133 0.000 2.194 79 I HA -0.361 3.809 4.170 0.000 0.000 0.246 79 I C 2.357 178.566 176.117 0.153 0.000 1.093 79 I CA 1.792 63.163 61.300 0.119 0.000 1.355 79 I CB -0.526 37.494 38.000 0.032 0.000 1.046 79 I HN 0.104 nan 8.210 nan 0.000 0.413 80 F N 1.929 121.869 119.950 -0.018 0.000 2.060 80 F HA -0.236 4.290 4.527 -0.000 0.000 0.295 80 F C 2.513 178.369 175.800 0.093 0.000 1.120 80 F CA 1.961 59.994 58.000 0.055 0.000 1.205 80 F CB -0.287 38.796 39.000 0.139 0.000 0.986 80 F HN -0.085 nan 8.300 nan 0.000 0.470 81 E N -0.461 119.946 120.200 0.344 0.000 2.147 81 E HA -0.311 4.039 4.350 0.000 0.000 0.199 81 E C 2.007 178.647 176.600 0.066 0.000 1.005 81 E CA 1.891 58.424 56.400 0.222 0.000 0.810 81 E CB -0.803 29.053 29.700 0.260 0.000 0.736 81 E HN 0.639 nan 8.360 nan 0.000 0.460 82 Y N 0.430 120.719 120.300 -0.018 0.000 2.089 82 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 82 Y C 1.926 177.765 175.900 -0.102 0.000 1.139 82 Y CA 1.866 59.940 58.100 -0.043 0.000 1.123 82 Y CB -0.617 37.828 38.460 -0.026 0.000 0.980 82 Y HN 0.030 nan 8.280 nan 0.000 0.493 83 L N 0.038 121.078 121.223 -0.306 0.000 2.043 83 L HA -0.297 4.043 4.340 0.000 0.000 0.212 83 L C 2.794 179.396 176.870 -0.446 0.000 1.075 83 L CA 1.394 55.975 54.840 -0.432 0.000 0.752 83 L CB -1.183 40.698 42.059 -0.297 0.000 0.891 83 L HN 0.413 nan 8.230 nan 0.000 0.432 84 A N -0.426 122.077 122.820 -0.529 0.000 1.883 84 A HA -0.233 4.087 4.320 0.000 0.000 0.217 84 A C 2.358 179.812 177.584 -0.217 0.000 1.186 84 A CA 2.497 54.269 52.037 -0.442 0.000 0.624 84 A CB -1.006 17.713 19.000 -0.468 0.000 0.822 84 A HN 0.399 nan 8.150 nan 0.000 0.444 85 T N -0.245 114.201 114.554 -0.180 0.000 2.652 85 T HA -0.154 4.196 4.350 0.000 0.000 0.267 85 T C 1.906 176.540 174.700 -0.110 0.000 1.039 85 T CA 1.791 63.838 62.100 -0.089 0.000 1.153 85 T CB -0.559 68.274 68.868 -0.058 0.000 0.863 85 T HN 0.164 nan 8.240 nan 0.000 0.428 86 V N 1.771 121.525 119.914 -0.266 0.000 2.287 86 V HA -0.210 3.910 4.120 0.000 0.000 0.248 86 V C 2.638 178.642 176.094 -0.149 0.000 1.053 86 V CA 1.485 63.638 62.300 -0.244 0.000 1.027 86 V CB -0.610 30.966 31.823 -0.411 0.000 0.646 86 V HN 0.421 nan 8.190 nan 0.000 0.447 87 M N -1.049 118.452 119.600 -0.165 0.000 2.082 87 M HA -0.232 4.248 4.480 0.000 0.000 0.258 87 M C 2.216 178.487 176.300 -0.048 0.000 1.069 87 M CA 1.990 57.219 55.300 -0.119 0.000 1.102 87 M CB -1.347 31.159 32.600 -0.156 0.000 1.336 87 M HN 0.497 nan 8.290 nan 0.000 0.404 88 Y N 0.986 121.205 120.300 -0.135 0.000 2.200 88 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 88 Y C 2.509 178.365 175.900 -0.074 0.000 1.137 88 Y CA 1.695 59.739 58.100 -0.093 0.000 1.163 88 Y CB -0.074 38.342 38.460 -0.073 0.000 0.988 88 Y HN 0.342 nan 8.280 nan 0.000 0.518 89 Q N -0.376 119.392 119.800 -0.053 0.000 2.096 89 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 89 Q C 2.258 178.167 176.000 -0.153 0.000 0.982 89 Q CA 1.289 57.024 55.803 -0.113 0.000 0.850 89 Q CB -0.118 28.596 28.738 -0.040 0.000 0.901 89 Q HN 0.341 nan 8.270 nan 0.000 0.422 90 R N 1.108 121.534 120.500 -0.123 0.000 2.081 90 R HA -0.080 4.260 4.340 0.000 0.000 0.235 90 R C 1.057 177.275 176.300 -0.136 0.000 1.131 90 R CA 0.922 56.957 56.100 -0.108 0.000 0.960 90 R CB -0.641 29.609 30.300 -0.083 0.000 0.856 90 R HN 0.229 nan 8.270 nan 0.000 0.436 91 R N 1.703 122.093 120.500 -0.183 0.000 2.606 91 R HA 0.045 4.385 4.340 0.000 0.000 0.276 91 R C 0.165 176.325 176.300 -0.234 0.000 1.416 91 R CA 0.398 56.382 56.100 -0.194 0.000 1.064 91 R CB -0.125 30.056 30.300 -0.199 0.000 1.117 91 R HN -0.118 nan 8.270 nan 0.000 0.543 92 M N 2.454 122.012 119.600 -0.071 0.000 2.738 92 M HA 0.154 4.634 4.480 0.000 0.000 0.295 92 M C -0.300 175.992 176.300 -0.012 0.000 1.266 92 M CA 0.124 55.401 55.300 -0.039 0.000 0.985 92 M CB -0.971 31.615 32.600 -0.023 0.000 1.365 92 M HN 0.800 nan 8.290 nan 0.000 0.492 93 N N 1.638 120.324 118.700 -0.022 0.000 2.722 93 N HA 0.207 4.947 4.740 0.000 0.000 0.242 93 N C -2.967 172.539 175.510 -0.006 0.000 1.398 93 N CA -0.897 52.156 53.050 0.005 0.000 0.755 93 N CB 2.071 40.551 38.487 -0.011 0.000 1.268 93 N HN -0.030 nan 8.380 nan 0.000 0.522 94 P HA 0.141 nan 4.420 nan 0.000 0.274 94 P C -0.497 176.822 177.300 0.031 0.000 1.246 94 P CA -0.354 62.725 63.100 -0.034 0.000 0.795 94 P CB 1.671 33.288 31.700 -0.139 0.000 1.006 95 L N 1.826 123.040 121.223 -0.014 0.000 2.268 95 L HA 0.234 4.574 4.340 0.000 0.000 0.289 95 L C 0.893 177.788 176.870 0.042 0.000 1.064 95 L CA -0.537 54.323 54.840 0.032 0.000 0.824 95 L CB 0.192 42.254 42.059 0.004 0.000 1.202 95 L HN 0.474 nan 8.230 nan 0.000 0.433 96 W N 5.782 127.071 121.300 -0.018 0.000 1.282 96 W HA 0.056 4.716 4.660 0.000 0.000 0.527 96 W C -0.508 176.012 176.519 0.002 0.000 0.616 96 W CA 0.077 57.420 57.345 -0.004 0.000 2.357 96 W CB -0.183 29.279 29.460 0.004 0.000 1.453 96 W HN 0.645 nan 8.180 nan 0.000 0.188 97 N N 1.129 119.821 118.700 -0.014 0.000 2.647 97 N HA 0.665 5.405 4.740 0.000 0.000 0.266 97 N C -1.360 174.090 175.510 -0.100 0.000 1.373 97 N CA -0.778 52.273 53.050 0.002 0.000 0.807 97 N CB 1.609 40.101 38.487 0.008 0.000 1.513 97 N HN 0.006 nan 8.380 nan 0.000 0.505 98 A N 0.881 123.656 122.820 -0.075 0.000 2.335 98 A HA 0.751 5.071 4.320 0.000 0.000 0.304 98 A C -1.102 176.363 177.584 -0.198 0.000 1.118 98 A CA -0.408 51.518 52.037 -0.185 0.000 0.757 98 A CB 0.156 19.169 19.000 0.022 0.000 1.188 98 A HN 0.601 nan 8.150 nan 0.000 0.460 99 I N 2.560 122.899 120.570 -0.385 0.000 2.569 99 I HA 0.490 4.660 4.170 0.000 0.000 0.296 99 I C -0.830 175.195 176.117 -0.153 0.000 1.028 99 I CA -0.542 60.637 61.300 -0.202 0.000 1.082 99 I CB 2.193 40.093 38.000 -0.167 0.000 1.264 99 I HN 0.503 nan 8.210 nan 0.000 0.429 100 I N 5.825 126.419 120.570 0.039 0.000 2.447 100 I HA 0.342 4.512 4.170 0.000 0.000 0.287 100 I C -0.735 175.499 176.117 0.195 0.000 1.023 100 I CA -0.826 60.569 61.300 0.157 0.000 1.083 100 I CB 2.154 40.262 38.000 0.180 0.000 1.245 100 I HN 0.154 nan 8.210 nan 0.000 0.434 101 V N 5.884 125.986 119.914 0.312 0.000 2.350 101 V HA 0.649 4.769 4.120 0.000 0.000 0.276 101 V C 0.319 176.626 176.094 0.354 0.000 1.028 101 V CA -0.322 62.190 62.300 0.353 0.000 0.860 101 V CB 1.308 33.466 31.823 0.558 0.000 0.990 101 V HN 0.809 nan 8.190 nan 0.000 0.453 102 A N 4.002 126.967 122.820 0.243 0.000 2.350 102 A HA 1.034 5.354 4.320 0.000 0.000 0.324 102 A C 0.179 177.867 177.584 0.175 0.000 1.118 102 A CA 0.121 52.283 52.037 0.208 0.000 0.783 102 A CB 1.793 20.873 19.000 0.132 0.000 1.236 102 A HN 1.328 nan 8.150 nan 0.000 0.457 103 G N -0.827 108.078 108.800 0.176 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 -1.910 173.038 174.900 0.080 0.000 1.306 103 G CA -0.139 45.018 45.100 0.096 0.000 0.836 103 G HN 1.261 nan 8.290 nan 0.000 0.517 104 V N 1.434 121.361 119.914 0.021 0.000 2.444 104 V HA 0.369 4.489 4.120 0.000 0.000 0.294 104 V C 0.716 176.792 176.094 -0.030 0.000 1.022 104 V CA -0.648 61.651 62.300 -0.000 0.000 0.850 104 V CB 1.473 33.285 31.823 -0.020 0.000 0.992 104 V HN 0.754 nan 8.190 nan 0.000 0.426 105 Q N 3.632 123.419 119.800 -0.021 0.000 1.965 105 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 105 Q C 2.191 178.155 176.000 -0.060 0.000 0.981 105 Q CA 1.899 57.663 55.803 -0.064 0.000 0.834 105 Q CB -0.497 28.224 28.738 -0.028 0.000 0.900 105 Q HN 0.985 nan 8.270 nan 0.000 0.426 106 G N 1.384 110.172 108.800 -0.020 0.000 2.498 106 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 106 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 106 G C 0.092 174.974 174.900 -0.030 0.000 1.119 106 G CA 0.208 45.294 45.100 -0.023 0.000 0.766 106 G HN 0.227 nan 8.290 nan 0.000 0.552 107 D N 0.599 120.986 120.400 -0.021 0.000 2.449 107 D HA 0.252 4.892 4.640 0.000 0.000 0.236 107 D C 0.469 176.759 176.300 -0.016 0.000 1.149 107 D CA 0.418 54.406 54.000 -0.020 0.000 0.878 107 D CB 0.619 41.418 40.800 -0.002 0.000 1.198 107 D HN 0.204 nan 8.370 nan 0.000 0.446 108 Q N 0.798 120.573 119.800 -0.042 0.000 2.261 108 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 108 Q C -0.755 175.247 176.000 0.003 0.000 0.915 108 Q CA -0.285 55.492 55.803 -0.045 0.000 0.915 108 Q CB 0.956 29.625 28.738 -0.115 0.000 1.204 108 Q HN 0.379 nan 8.270 nan 0.000 0.421 109 F N 3.113 123.009 119.950 -0.090 0.000 2.482 109 F HA 0.670 5.197 4.527 0.000 0.000 0.331 109 F C -1.578 174.177 175.800 -0.076 0.000 1.115 109 F CA -1.245 56.700 58.000 -0.092 0.000 0.955 109 F CB 1.021 39.967 39.000 -0.090 0.000 1.136 109 F HN 0.461 nan 8.300 nan 0.000 0.452 110 L N 6.941 127.771 121.223 -0.654 0.000 2.661 110 L HA 0.528 4.868 4.340 0.000 0.000 0.263 110 L C -1.463 175.091 176.870 -0.527 0.000 0.956 110 L CA -0.156 54.485 54.840 -0.331 0.000 0.918 110 L CB 1.390 43.362 42.059 -0.145 0.000 1.280 110 L HN 0.790 nan 8.230 nan 0.000 0.416 111 R N 2.814 123.087 120.500 -0.379 0.000 2.739 111 R HA 0.546 4.886 4.340 0.000 0.000 0.271 111 R C -2.057 174.321 176.300 0.129 0.000 1.010 111 R CA -0.709 55.172 56.100 -0.365 0.000 0.897 111 R CB 2.015 31.649 30.300 -1.109 0.000 1.236 111 R HN 0.601 nan 8.270 nan 0.000 0.466 112 Y N 2.121 122.411 120.300 -0.017 0.000 2.509 112 Y HA 0.729 5.279 4.550 0.000 0.000 0.341 112 Y C -1.613 174.279 175.900 -0.014 0.000 1.038 112 Y CA -0.702 57.380 58.100 -0.029 0.000 1.089 112 Y CB 2.056 40.316 38.460 -0.334 0.000 1.241 112 Y HN 0.341 nan 8.280 nan 0.000 0.468 113 V N 5.745 125.310 119.914 -0.582 0.000 2.969 113 V HA 0.480 4.600 4.120 0.000 0.000 0.304 113 V C -1.873 173.768 176.094 -0.754 0.000 1.192 113 V CA -0.450 61.556 62.300 -0.491 0.000 0.962 113 V CB 1.902 33.501 31.823 -0.373 0.000 1.045 113 V HN 1.055 nan 8.190 nan 0.000 0.428 114 N N 4.439 122.869 118.700 -0.451 0.000 2.966 114 N HA 0.418 5.158 4.740 0.000 0.000 0.314 114 N C 0.930 176.313 175.510 -0.213 0.000 1.397 114 N CA -0.361 52.487 53.050 -0.337 0.000 0.776 114 N CB 0.833 39.234 38.487 -0.143 0.000 1.576 114 N HN 0.779 nan 8.380 nan 0.000 0.592 115 L N -2.215 118.865 121.223 -0.238 0.000 2.351 115 L HA 0.020 4.360 4.340 0.000 0.000 0.220 115 L C 0.624 177.365 176.870 -0.214 0.000 1.127 115 L CA 1.467 56.142 54.840 -0.276 0.000 0.786 115 L CB -0.499 41.250 42.059 -0.517 0.000 0.914 115 L HN 0.454 nan 8.230 nan 0.000 0.443 116 L N 0.284 121.424 121.223 -0.138 0.000 2.529 116 L HA 0.289 4.629 4.340 0.000 0.000 0.223 116 L C 1.685 178.595 176.870 0.066 0.000 1.113 116 L CA 0.583 55.390 54.840 -0.055 0.000 0.861 116 L CB -0.118 41.932 42.059 -0.015 0.000 1.012 116 L HN 0.612 nan 8.230 nan 0.000 0.461 117 G N 0.041 108.867 108.800 0.043 0.000 2.175 117 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 117 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 117 G C 0.310 175.250 174.900 0.067 0.000 0.982 117 G CA 0.042 45.216 45.100 0.124 0.000 0.641 117 G HN 0.072 nan 8.290 nan 0.000 0.527 118 V N 1.866 121.826 119.914 0.077 0.000 2.740 118 V HA 0.578 4.698 4.120 0.000 0.000 0.303 118 V C 0.988 177.133 176.094 0.085 0.000 1.054 118 V CA 0.967 63.333 62.300 0.111 0.000 1.106 118 V CB 1.180 33.116 31.823 0.188 0.000 0.957 118 V HN 1.057 nan 8.190 nan 0.000 0.486 119 T N 1.973 116.588 114.554 0.102 0.000 2.883 119 T HA 0.854 5.204 4.350 0.000 0.000 0.301 119 T C -1.139 173.617 174.700 0.094 0.000 1.158 119 T CA -0.671 61.470 62.100 0.069 0.000 1.007 119 T CB 2.276 71.300 68.868 0.261 0.000 1.186 119 T HN 1.096 nan 8.240 nan 0.000 0.499 120 Y N -2.308 118.096 120.300 0.174 0.000 2.765 120 Y HA 0.742 5.292 4.550 0.000 0.000 0.350 120 Y C -1.196 174.676 175.900 -0.046 0.000 1.196 120 Y CA -1.317 56.795 58.100 0.021 0.000 1.119 120 Y CB 0.416 38.863 38.460 -0.022 0.000 1.368 120 Y HN 0.791 nan 8.280 nan 0.000 0.463 121 S N 0.723 116.510 115.700 0.145 0.000 2.599 121 S HA 0.893 5.363 4.470 0.000 0.000 0.294 121 S C -1.153 173.449 174.600 0.003 0.000 1.094 121 S CA -0.435 57.763 58.200 -0.004 0.000 0.931 121 S CB 1.924 65.020 63.200 -0.173 0.000 1.093 121 S HN 0.973 nan 8.310 nan 0.000 0.488 122 S N 0.319 116.000 115.700 -0.032 0.000 2.578 122 S HA 0.466 4.936 4.470 0.000 0.000 0.272 122 S C -2.632 171.939 174.600 -0.048 0.000 1.145 122 S CA -0.965 57.208 58.200 -0.045 0.000 0.835 122 S CB 0.921 64.093 63.200 -0.047 0.000 1.104 122 S HN 0.306 nan 8.310 nan 0.000 0.458 123 P HA 0.029 nan 4.420 nan 0.000 0.221 123 P C 0.310 177.600 177.300 -0.017 0.000 1.145 123 P CA 1.370 64.449 63.100 -0.035 0.000 0.795 123 P CB -0.029 31.654 31.700 -0.028 0.000 0.775 124 T N -3.236 111.310 114.554 -0.013 0.000 2.909 124 T HA 0.680 5.030 4.350 0.000 0.000 0.299 124 T C -1.135 173.572 174.700 0.011 0.000 1.073 124 T CA -0.851 61.251 62.100 0.004 0.000 0.999 124 T CB 1.304 70.173 68.868 0.001 0.000 1.098 124 T HN -0.213 nan 8.240 nan 0.000 0.477 125 L N 1.418 122.664 121.223 0.038 0.000 2.482 125 L HA 0.853 5.193 4.340 0.000 0.000 0.263 125 L C -0.676 176.245 176.870 0.084 0.000 0.957 125 L CA -1.153 53.730 54.840 0.071 0.000 0.836 125 L CB 2.210 44.345 42.059 0.127 0.000 1.324 125 L HN 1.132 nan 8.230 nan 0.000 0.406 126 A N 0.833 123.699 122.820 0.077 0.000 2.549 126 A HA 0.828 5.148 4.320 0.000 0.000 0.297 126 A C -0.550 177.100 177.584 0.110 0.000 1.061 126 A CA -0.489 51.599 52.037 0.087 0.000 0.690 126 A CB 2.013 21.038 19.000 0.040 0.000 1.287 126 A HN 0.624 nan 8.150 nan 0.000 0.402 127 T N -0.476 114.176 114.554 0.164 0.000 2.943 127 T HA 0.689 5.039 4.350 0.000 0.000 0.284 127 T C 1.121 175.892 174.700 0.118 0.000 1.015 127 T CA 0.520 62.747 62.100 0.211 0.000 1.042 127 T CB 1.155 70.172 68.868 0.248 0.000 1.055 127 T HN 2.610 nan 8.240 nan 0.000 0.500 128 G N 1.610 110.469 108.800 0.100 0.000 2.684 128 G HA2 -0.378 3.582 3.960 0.000 0.000 0.332 128 G HA3 -0.378 3.582 3.960 0.000 0.000 0.332 128 G C 0.541 175.433 174.900 -0.012 0.000 1.306 128 G CA 0.904 46.048 45.100 0.073 0.000 1.002 128 G HN 0.900 nan 8.290 nan 0.000 0.545 129 F N 2.775 122.731 119.950 0.010 0.000 2.192 129 F HA 0.009 4.536 4.527 -0.000 0.000 0.301 129 F C 2.771 178.574 175.800 0.004 0.000 1.079 129 F CA 2.720 60.749 58.000 0.048 0.000 1.303 129 F CB -0.517 38.535 39.000 0.086 0.000 1.024 129 F HN 0.471 nan 8.300 nan 0.000 0.494 130 G N -1.069 107.850 108.800 0.198 0.000 2.484 130 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 130 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 130 G C 1.772 176.669 174.900 -0.005 0.000 1.130 130 G CA 0.540 45.711 45.100 0.118 0.000 0.784 130 G HN 0.521 nan 8.290 nan 0.000 0.543 131 A N 0.372 123.112 122.820 -0.134 0.000 1.969 131 A HA 0.035 4.355 4.320 0.000 0.000 0.218 131 A C 1.988 179.449 177.584 -0.205 0.000 1.169 131 A CA 1.561 53.470 52.037 -0.213 0.000 0.635 131 A CB -0.480 18.317 19.000 -0.338 0.000 0.810 131 A HN 0.560 nan 8.150 nan 0.000 0.445 132 H N -2.037 116.972 119.070 -0.102 0.000 2.431 132 H HA 0.228 4.784 4.556 0.000 0.000 0.295 132 H C 2.006 177.268 175.328 -0.110 0.000 1.038 132 H CA 1.225 57.180 56.048 -0.155 0.000 1.360 132 H CB 0.084 29.666 29.762 -0.299 0.000 1.433 132 H HN 0.368 nan 8.280 nan 0.000 0.536 133 M N -0.619 119.008 119.600 0.046 0.000 2.800 133 M HA 0.195 4.675 4.480 0.000 0.000 0.257 133 M C 2.425 178.768 176.300 0.070 0.000 1.309 133 M CA 0.603 55.952 55.300 0.083 0.000 1.202 133 M CB 0.439 33.151 32.600 0.186 0.000 1.273 133 M HN 0.275 nan 8.290 nan 0.000 0.528 134 A N 0.998 123.859 122.820 0.067 0.000 1.872 134 A HA -0.122 4.198 4.320 0.000 0.000 0.214 134 A C 1.808 179.402 177.584 0.018 0.000 1.187 134 A CA 1.519 53.580 52.037 0.040 0.000 0.614 134 A CB -0.751 18.272 19.000 0.038 0.000 0.826 134 A HN 0.411 nan 8.150 nan 0.000 0.442 135 N N 0.261 118.964 118.700 0.006 0.000 2.036 135 N HA -0.133 4.607 4.740 0.000 0.000 0.195 135 N C -0.705 174.801 175.510 -0.007 0.000 1.037 135 N CA 2.010 55.055 53.050 -0.009 0.000 0.855 135 N CB -1.634 36.834 38.487 -0.031 0.000 1.033 135 N HN 0.281 nan 8.380 nan 0.000 0.423 136 P HA -0.107 nan 4.420 nan 0.000 0.216 136 P C 1.635 178.935 177.300 0.000 0.000 1.150 136 P CA 0.979 64.077 63.100 -0.003 0.000 0.843 136 P CB 0.006 31.708 31.700 0.003 0.000 0.787 137 L N -1.702 119.525 121.223 0.007 0.000 2.007 137 L HA -0.103 4.237 4.340 0.000 0.000 0.205 137 L C 2.496 179.368 176.870 0.004 0.000 1.073 137 L CA 1.227 56.072 54.840 0.007 0.000 0.744 137 L CB -1.177 40.890 42.059 0.013 0.000 0.898 137 L HN -0.085 nan 8.230 nan 0.000 0.435 138 L N -0.298 120.927 121.223 0.005 0.000 2.081 138 L HA -0.224 4.116 4.340 0.000 0.000 0.212 138 L C 2.737 179.608 176.870 0.002 0.000 1.080 138 L CA 1.324 56.168 54.840 0.006 0.000 0.754 138 L CB -0.619 41.445 42.059 0.009 0.000 0.893 138 L HN 0.259 nan 8.230 nan 0.000 0.433 139 R N 0.076 120.574 120.500 -0.004 0.000 2.189 139 R HA -0.136 4.204 4.340 0.000 0.000 0.223 139 R C 2.166 178.461 176.300 -0.007 0.000 1.092 139 R CA 0.807 56.901 56.100 -0.010 0.000 0.989 139 R CB -0.128 30.161 30.300 -0.019 0.000 0.876 139 R HN 0.287 nan 8.270 nan 0.000 0.457 140 K N 0.154 120.551 120.400 -0.004 0.000 2.283 140 K HA -0.008 4.312 4.320 0.000 0.000 0.202 140 K C 0.522 177.122 176.600 -0.001 0.000 1.048 140 K CA 0.455 56.739 56.287 -0.004 0.000 0.948 140 K CB 0.320 32.819 32.500 -0.003 0.000 0.742 140 K HN -0.061 nan 8.250 nan 0.000 0.458 145 K N 0.811 121.228 120.400 0.029 0.000 2.400 145 K HA 0.191 4.511 4.320 0.000 0.000 0.194 145 K C 0.087 176.710 176.600 0.038 0.000 1.033 145 K CA 0.718 57.022 56.287 0.028 0.000 1.021 145 K CB 0.342 32.853 32.500 0.017 0.000 0.808 145 K HN 0.171 nan 8.250 nan 0.000 0.505 146 T N 2.176 116.765 114.554 0.059 0.000 2.767 146 T HA 0.128 4.478 4.350 0.000 0.000 0.288 146 T C 0.246 175.010 174.700 0.106 0.000 0.963 146 T CA -0.587 61.557 62.100 0.073 0.000 1.019 146 T CB 1.441 70.363 68.868 0.090 0.000 0.923 146 T HN 0.212 nan 8.240 nan 0.000 0.468 147 T N -0.511 114.067 114.554 0.041 0.000 2.912 147 T HA 0.351 4.701 4.350 0.000 0.000 0.280 147 T C 1.677 176.275 174.700 -0.170 0.000 0.989 147 T CA -0.914 61.186 62.100 -0.001 0.000 0.995 147 T CB 0.756 69.612 68.868 -0.021 0.000 1.077 147 T HN 0.190 nan 8.240 nan 0.000 0.531 148 V N 1.249 120.933 119.914 -0.382 0.000 2.392 148 V HA -0.185 3.935 4.120 0.000 0.000 0.249 148 V C 2.811 178.697 176.094 -0.346 0.000 1.059 148 V CA 1.723 63.589 62.300 -0.722 0.000 1.051 148 V CB -1.421 30.035 31.823 -0.611 0.000 0.658 148 V HN 0.774 nan 8.190 nan 0.000 0.455 149 Q N 0.287 119.973 119.800 -0.190 0.000 1.993 149 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 149 Q C 2.342 178.290 176.000 -0.087 0.000 0.984 149 Q CA 1.914 57.650 55.803 -0.111 0.000 0.837 149 Q CB -0.959 27.739 28.738 -0.067 0.000 0.902 149 Q HN 0.485 nan 8.270 nan 0.000 0.423 150 V N 0.915 120.786 119.914 -0.072 0.000 2.252 150 V HA -0.345 3.775 4.120 0.000 0.000 0.249 150 V C 2.160 178.229 176.094 -0.043 0.000 1.056 150 V CA 1.995 64.270 62.300 -0.041 0.000 1.022 150 V CB -1.258 30.552 31.823 -0.021 0.000 0.641 150 V HN 0.477 nan 8.190 nan 0.000 0.445 151 A N -0.548 122.232 122.820 -0.066 0.000 1.851 151 A HA -0.321 3.999 4.320 0.000 0.000 0.216 151 A C 2.290 179.846 177.584 -0.048 0.000 1.195 151 A CA 2.211 54.223 52.037 -0.041 0.000 0.622 151 A CB -0.732 18.242 19.000 -0.042 0.000 0.831 151 A HN 0.629 nan 8.150 nan 0.000 0.444 152 E N -0.537 119.605 120.200 -0.097 0.000 2.171 152 E HA -0.269 4.081 4.350 0.000 0.000 0.197 152 E C 1.981 178.568 176.600 -0.021 0.000 0.997 152 E CA 1.474 57.840 56.400 -0.056 0.000 0.810 152 E CB -0.112 29.542 29.700 -0.077 0.000 0.738 152 E HN 0.774 nan 8.360 nan 0.000 0.467 153 E N -0.298 119.885 120.200 -0.027 0.000 2.028 153 E HA -0.194 4.156 4.350 0.000 0.000 0.191 153 E C 1.973 178.568 176.600 -0.008 0.000 0.988 153 E CA 1.012 57.405 56.400 -0.011 0.000 0.799 153 E CB -0.155 29.537 29.700 -0.014 0.000 0.755 153 E HN 0.339 nan 8.360 nan 0.000 0.447 154 A N 1.394 124.209 122.820 -0.009 0.000 1.892 154 A HA -0.214 4.106 4.320 0.000 0.000 0.218 154 A C 2.134 179.710 177.584 -0.013 0.000 1.188 154 A CA 1.471 53.504 52.037 -0.006 0.000 0.631 154 A CB -0.656 18.345 19.000 0.001 0.000 0.822 154 A HN 0.312 nan 8.150 nan 0.000 0.447 155 I N -0.102 120.462 120.570 -0.011 0.000 2.127 155 I HA -0.198 3.972 4.170 0.000 0.000 0.241 155 I C 2.531 178.612 176.117 -0.060 0.000 1.075 155 I CA 1.370 62.656 61.300 -0.023 0.000 1.334 155 I CB -1.377 36.624 38.000 0.002 0.000 1.040 155 I HN 0.156 nan 8.210 nan 0.000 0.405 156 V N 1.542 121.443 119.914 -0.022 0.000 2.490 156 V HA -0.261 3.859 4.120 0.000 0.000 0.250 156 V C 2.361 178.411 176.094 -0.074 0.000 1.061 156 V CA 1.973 64.261 62.300 -0.020 0.000 1.064 156 V CB -0.930 30.937 31.823 0.074 0.000 0.670 156 V HN 0.543 nan 8.190 nan 0.000 0.461 157 N N 0.503 119.175 118.700 -0.047 0.000 2.216 157 N HA -0.123 4.617 4.740 0.000 0.000 0.183 157 N C 1.894 177.363 175.510 -0.068 0.000 1.017 157 N CA 1.397 54.419 53.050 -0.046 0.000 0.861 157 N CB 0.086 38.565 38.487 -0.014 0.000 0.986 157 N HN 0.435 nan 8.380 nan 0.000 0.428 158 A N 1.659 124.440 122.820 -0.066 0.000 1.902 158 A HA -0.105 4.215 4.320 0.000 0.000 0.217 158 A C 2.259 179.776 177.584 -0.110 0.000 1.181 158 A CA 1.174 53.178 52.037 -0.055 0.000 0.623 158 A CB -0.444 18.533 19.000 -0.038 0.000 0.818 158 A HN 0.268 nan 8.150 nan 0.000 0.443 159 M N -0.679 118.789 119.600 -0.220 0.000 2.149 159 M HA -0.153 4.327 4.480 0.000 0.000 0.261 159 M C 2.158 178.294 176.300 -0.273 0.000 1.064 159 M CA 1.892 56.970 55.300 -0.369 0.000 1.102 159 M CB -1.286 30.796 32.600 -0.864 0.000 1.369 159 M HN 0.611 nan 8.290 nan 0.000 0.408 160 R N 0.146 120.502 120.500 -0.241 0.000 2.070 160 R HA -0.109 4.231 4.340 0.000 0.000 0.233 160 R C 2.113 178.193 176.300 -0.367 0.000 1.137 160 R CA 1.629 57.557 56.100 -0.288 0.000 0.945 160 R CB -0.268 29.864 30.300 -0.281 0.000 0.845 160 R HN 0.183 nan 8.270 nan 0.000 0.430 161 V N 1.855 121.656 119.914 -0.188 0.000 2.324 161 V HA -0.301 3.819 4.120 0.000 0.000 0.250 161 V C 2.415 178.545 176.094 0.061 0.000 1.060 161 V CA 1.970 64.279 62.300 0.015 0.000 1.042 161 V CB -0.496 31.381 31.823 0.091 0.000 0.650 161 V HN 0.379 nan 8.190 nan 0.000 0.450 162 L N -1.507 119.731 121.223 0.024 0.000 2.131 162 L HA -0.204 4.136 4.340 0.000 0.000 0.210 162 L C 2.481 179.353 176.870 0.003 0.000 1.092 162 L CA 1.749 56.611 54.840 0.036 0.000 0.759 162 L CB -0.701 41.368 42.059 0.018 0.000 0.903 162 L HN 0.397 nan 8.230 nan 0.000 0.435 163 Y N -0.472 119.747 120.300 -0.134 0.000 2.352 163 Y HA -0.232 4.318 4.550 0.000 0.000 0.292 163 Y C 2.314 178.244 175.900 0.050 0.000 1.136 163 Y CA 1.052 59.101 58.100 -0.085 0.000 1.227 163 Y CB -0.192 38.193 38.460 -0.126 0.000 0.991 163 Y HN 0.052 nan 8.280 nan 0.000 0.545 164 Y N 0.030 120.308 120.300 -0.036 0.000 2.184 164 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 164 Y C 2.069 177.923 175.900 -0.077 0.000 1.129 164 Y CA 1.371 59.417 58.100 -0.089 0.000 1.144 164 Y CB -0.197 38.223 38.460 -0.068 0.000 0.995 164 Y HN -0.006 nan 8.280 nan 0.000 0.513 165 R N -0.527 120.051 120.500 0.130 0.000 2.404 165 R HA 0.129 4.469 4.340 0.000 0.000 0.237 165 R C -0.437 175.786 176.300 -0.128 0.000 0.907 165 R CA 0.108 56.261 56.100 0.087 0.000 1.063 165 R CB -0.184 30.256 30.300 0.234 0.000 1.134 165 R HN 0.146 nan 8.270 nan 0.000 0.529 166 D N 0.940 121.087 120.400 -0.421 0.000 2.359 166 D HA 0.272 4.912 4.640 0.000 0.000 0.230 166 D C 0.504 176.587 176.300 -0.362 0.000 1.118 166 D CA -0.296 53.189 54.000 -0.858 0.000 0.844 166 D CB 1.558 41.725 40.800 -1.054 0.000 1.059 166 D HN 0.084 nan 8.370 nan 0.000 0.493 167 A N 4.848 127.526 122.820 -0.235 0.000 2.252 167 A HA -0.006 4.314 4.320 0.000 0.000 0.207 167 A C 1.285 178.828 177.584 -0.069 0.000 1.194 167 A CA 0.392 52.367 52.037 -0.103 0.000 0.809 167 A CB -0.004 18.973 19.000 -0.038 0.000 0.814 167 A HN 0.389 nan 8.150 nan 0.000 0.482 168 R N 0.184 120.627 120.500 -0.096 0.000 2.629 168 R HA 0.156 4.496 4.340 0.000 0.000 0.386 168 R C -0.031 176.267 176.300 -0.003 0.000 1.071 168 R CA 0.522 56.607 56.100 -0.025 0.000 1.104 168 R CB -0.201 30.099 30.300 -0.001 0.000 1.370 168 R HN 0.547 nan 8.270 nan 0.000 0.574 169 S N -1.050 114.646 115.700 -0.007 0.000 2.690 169 S HA 0.620 5.090 4.470 0.000 0.000 0.291 169 S C 0.082 174.805 174.600 0.205 0.000 1.138 169 S CA -0.554 57.692 58.200 0.078 0.000 1.013 169 S CB 2.590 65.830 63.200 0.066 0.000 1.053 169 S HN 0.031 nan 8.310 nan 0.000 0.539 170 S N -0.575 115.259 115.700 0.224 0.000 2.600 170 S HA 0.468 4.938 4.470 0.000 0.000 0.300 170 S C 0.639 175.270 174.600 0.052 0.000 1.087 170 S CA -0.921 57.406 58.200 0.212 0.000 0.965 170 S CB 1.672 64.951 63.200 0.132 0.000 1.089 170 S HN 0.852 nan 8.310 nan 0.000 0.496 171 R N 1.303 121.681 120.500 -0.203 0.000 2.200 171 R HA 0.162 4.502 4.340 0.000 0.000 0.208 171 R C -0.454 175.776 176.300 -0.115 0.000 1.033 171 R CA 0.560 56.288 56.100 -0.619 0.000 1.000 171 R CB -0.151 29.759 30.300 -0.650 0.000 0.906 171 R HN 0.618 nan 8.270 nan 0.000 0.462 172 N N 0.010 118.716 118.700 0.011 0.000 2.473 172 N HA 0.294 5.034 4.740 0.000 0.000 0.291 172 N C -1.130 174.500 175.510 0.200 0.000 1.083 172 N CA -0.384 52.699 53.050 0.055 0.000 0.951 172 N CB 1.206 39.694 38.487 0.002 0.000 1.164 172 N HN 0.074 nan 8.380 nan 0.000 0.480 173 F N -2.109 117.821 119.950 -0.034 0.000 2.741 173 F HA 0.725 5.252 4.527 -0.000 0.000 0.313 173 F C -0.926 174.867 175.800 -0.012 0.000 1.153 173 F CA -1.071 56.920 58.000 -0.015 0.000 0.931 173 F CB 0.976 39.959 39.000 -0.028 0.000 1.335 173 F HN 0.188 nan 8.300 nan 0.000 0.460 174 S N 1.370 117.149 115.700 0.133 0.000 2.621 174 S HA 0.838 5.308 4.470 0.000 0.000 0.302 174 S C -1.407 173.208 174.600 0.025 0.000 1.093 174 S CA -0.773 57.409 58.200 -0.031 0.000 1.017 174 S CB 1.827 65.036 63.200 0.015 0.000 1.077 174 S HN 0.824 nan 8.310 nan 0.000 0.517 175 L N 1.428 122.549 121.223 -0.170 0.000 2.482 175 L HA 0.844 5.184 4.340 0.000 0.000 0.263 175 L C -1.412 175.267 176.870 -0.318 0.000 0.957 175 L CA -0.386 54.388 54.840 -0.110 0.000 0.836 175 L CB 1.568 43.663 42.059 0.059 0.000 1.324 175 L HN 0.793 nan 8.230 nan 0.000 0.406 176 A N 5.453 128.115 122.820 -0.263 0.000 2.414 176 A HA 0.830 5.150 4.320 0.000 0.000 0.306 176 A C -1.306 176.249 177.584 -0.048 0.000 1.054 176 A CA -0.521 51.366 52.037 -0.251 0.000 0.724 176 A CB 1.384 20.163 19.000 -0.369 0.000 1.267 176 A HN 0.626 nan 8.150 nan 0.000 0.418 177 I N 2.594 123.173 120.570 0.014 0.000 2.474 177 I HA 0.428 4.598 4.170 0.000 0.000 0.294 177 I C -0.941 175.246 176.117 0.116 0.000 1.005 177 I CA -0.690 60.668 61.300 0.096 0.000 1.113 177 I CB 1.864 39.918 38.000 0.089 0.000 1.289 177 I HN 0.378 nan 8.210 nan 0.000 0.436 178 I N 4.516 125.171 120.570 0.143 0.000 2.495 178 I HA 0.300 4.470 4.170 0.000 0.000 0.277 178 I C -0.619 175.553 176.117 0.092 0.000 1.045 178 I CA -0.208 61.151 61.300 0.098 0.000 1.135 178 I CB 1.020 39.060 38.000 0.068 0.000 1.241 178 I HN 0.588 nan 8.210 nan 0.000 0.469 179 D N 5.854 126.322 120.400 0.113 0.000 2.192 179 D HA 0.177 4.817 4.640 0.000 0.000 0.246 179 D C 1.015 177.342 176.300 0.045 0.000 1.042 179 D CA -0.356 53.711 54.000 0.111 0.000 0.847 179 D CB 2.388 43.307 40.800 0.199 0.000 1.186 179 D HN 0.567 nan 8.370 nan 0.000 0.461 180 K N 2.045 122.449 120.400 0.006 0.000 2.515 180 K HA -0.030 4.290 4.320 0.000 0.000 0.196 180 K C 0.243 176.854 176.600 0.018 0.000 1.038 180 K CA 0.512 56.799 56.287 0.000 0.000 0.967 180 K CB 0.210 32.698 32.500 -0.020 0.000 0.780 180 K HN 0.176 nan 8.250 nan 0.000 0.483 184 L N 1.758 123.022 121.223 0.068 0.000 2.280 184 L HA 0.688 5.028 4.340 0.000 0.000 0.287 184 L C -0.658 176.276 176.870 0.106 0.000 1.023 184 L CA -0.396 54.499 54.840 0.092 0.000 0.819 184 L CB 1.510 43.629 42.059 0.100 0.000 1.212 184 L HN 0.472 nan 8.230 nan 0.000 0.420 185 T N 5.188 119.806 114.554 0.106 0.000 2.788 185 T HA 0.313 4.663 4.350 0.000 0.000 0.296 185 T C -0.755 174.023 174.700 0.130 0.000 1.009 185 T CA -0.066 62.096 62.100 0.103 0.000 0.949 185 T CB 0.494 69.399 68.868 0.062 0.000 0.946 185 T HN 0.316 nan 8.240 nan 0.000 0.453 186 F N 4.551 124.512 119.950 0.018 0.000 2.308 186 F HA 0.405 4.932 4.527 -0.000 0.000 0.370 186 F C 0.183 175.983 175.800 -0.000 0.000 1.100 186 F CA -1.255 56.755 58.000 0.016 0.000 1.108 186 F CB 0.534 39.543 39.000 0.015 0.000 1.293 186 F HN 0.292 nan 8.300 nan 0.000 0.478 187 K N 6.391 126.807 120.400 0.027 0.000 2.267 187 K HA 0.308 4.628 4.320 0.000 0.000 0.282 187 K C -0.322 176.291 176.600 0.022 0.000 1.078 187 K CA -0.525 55.780 56.287 0.030 0.000 0.903 187 K CB 1.354 33.820 32.500 -0.057 0.000 1.111 187 K HN 0.535 nan 8.250 nan 0.000 0.475 188 K N 1.583 122.059 120.400 0.126 0.000 2.139 188 K HA 0.210 4.530 4.320 0.000 0.000 0.243 188 K C -0.171 176.401 176.600 -0.046 0.000 0.983 188 K CA -0.805 55.542 56.287 0.100 0.000 0.890 188 K CB 0.890 33.494 32.500 0.173 0.000 1.090 188 K HN 0.526 nan 8.250 nan 0.000 0.445 189 N N 0.182 118.833 118.700 -0.081 0.000 2.740 189 N HA -0.193 4.547 4.740 0.000 0.000 0.248 189 N C -1.158 174.210 175.510 -0.237 0.000 1.062 189 N CA 0.098 53.071 53.050 -0.128 0.000 0.704 189 N CB -0.975 37.473 38.487 -0.066 0.000 0.968 189 N HN 0.224 nan 8.380 nan 0.000 0.547 190 L N 0.272 121.213 121.223 -0.470 0.000 2.479 190 L HA 0.457 4.797 4.340 0.000 0.000 0.249 190 L C 0.711 177.251 176.870 -0.550 0.000 1.178 190 L CA 0.487 54.934 54.840 -0.654 0.000 0.811 190 L CB 0.595 41.891 42.059 -1.270 0.000 1.187 190 L HN 0.205 nan 8.230 nan 0.000 0.480 191 Q N -0.606 119.006 119.800 -0.314 0.000 2.377 191 Q HA 0.405 4.745 4.340 0.000 0.000 0.279 191 Q C -1.588 174.474 176.000 0.103 0.000 1.049 191 Q CA -0.797 54.967 55.803 -0.066 0.000 0.825 191 Q CB 2.740 31.437 28.738 -0.069 0.000 1.401 191 Q HN 0.273 nan 8.270 nan 0.000 0.404 192 V N 3.291 123.259 119.914 0.090 0.000 2.479 192 V HA 0.087 4.207 4.120 0.000 0.000 0.281 192 V C 0.151 176.267 176.094 0.035 0.000 1.031 192 V CA 0.464 62.790 62.300 0.044 0.000 1.038 192 V CB 0.535 32.274 31.823 -0.140 0.000 0.981 192 V HN 0.590 nan 8.190 nan 0.000 0.478 193 E N 3.487 123.722 120.200 0.058 0.000 2.339 193 E HA 0.434 4.784 4.350 0.000 0.000 0.262 193 E C -0.075 176.572 176.600 0.077 0.000 0.934 193 E CA -0.980 55.461 56.400 0.068 0.000 0.802 193 E CB 1.024 30.756 29.700 0.053 0.000 1.275 193 E HN 0.654 nan 8.360 nan 0.000 0.427 194 N N 0.260 119.017 118.700 0.096 0.000 2.738 194 N HA -0.182 4.558 4.740 0.000 0.000 0.249 194 N C -0.492 175.098 175.510 0.133 0.000 1.047 194 N CA 0.744 53.855 53.050 0.102 0.000 0.707 194 N CB -1.415 37.116 38.487 0.073 0.000 0.937 194 N HN 0.455 nan 8.380 nan 0.000 0.545 195 M N 0.387 120.102 119.600 0.193 0.000 2.274 195 M HA 0.214 4.694 4.480 0.000 0.000 0.344 195 M C 0.776 177.187 176.300 0.185 0.000 1.161 195 M CA 0.049 55.496 55.300 0.244 0.000 1.126 195 M CB 1.316 34.148 32.600 0.385 0.000 1.522 195 M HN -0.143 nan 8.290 nan 0.000 0.461 196 K N 1.715 122.163 120.400 0.079 0.000 2.253 196 K HA 0.192 4.512 4.320 0.000 0.000 0.277 196 K C -0.706 175.777 176.600 -0.196 0.000 1.053 196 K CA 0.119 56.441 56.287 0.058 0.000 0.892 196 K CB 1.118 33.703 32.500 0.141 0.000 1.102 196 K HN 0.748 nan 8.250 nan 0.000 0.469 197 W N 0.656 121.941 121.300 -0.025 0.000 2.413 197 W HA 0.018 4.678 4.660 -0.000 0.000 0.288 197 W C 1.474 177.723 176.519 -0.449 0.000 0.958 197 W CA -0.351 56.800 57.345 -0.325 0.000 1.333 197 W CB 0.588 29.963 29.460 -0.141 0.000 1.002 197 W HN 0.692 nan 8.180 nan 0.000 0.562 198 D N 1.592 122.004 120.400 0.021 0.000 2.133 198 D HA -0.213 4.427 4.640 0.000 0.000 0.195 198 D C 1.835 178.116 176.300 -0.031 0.000 0.997 198 D CA 2.025 56.038 54.000 0.020 0.000 0.840 198 D CB -0.093 40.766 40.800 0.098 0.000 0.947 198 D HN 0.253 nan 8.370 nan 0.000 0.452 199 F N 0.687 120.677 119.950 0.066 0.000 2.307 199 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 199 F C 2.180 178.014 175.800 0.057 0.000 1.076 199 F CA 0.742 58.766 58.000 0.039 0.000 1.383 199 F CB -1.053 37.949 39.000 0.003 0.000 1.055 199 F HN -0.072 nan 8.300 nan 0.000 0.526 200 A N 2.103 124.617 122.820 -0.510 0.000 2.076 200 A HA -0.234 4.086 4.320 0.000 0.000 0.220 200 A C 2.418 179.974 177.584 -0.046 0.000 1.160 200 A CA 1.896 53.791 52.037 -0.238 0.000 0.653 200 A CB -0.849 18.023 19.000 -0.215 0.000 0.801 200 A HN 0.693 nan 8.150 nan 0.000 0.455 201 K N -0.885 119.498 120.400 -0.027 0.000 2.217 201 K HA -0.104 4.216 4.320 0.000 0.000 0.202 201 K C 0.227 176.844 176.600 0.030 0.000 1.051 201 K CA 1.429 57.718 56.287 0.003 0.000 0.952 201 K CB -0.214 32.290 32.500 0.007 0.000 0.736 201 K HN 0.241 nan 8.250 nan 0.000 0.453 202 D N 0.980 121.416 120.400 0.061 0.000 2.340 202 D HA 0.067 4.707 4.640 0.000 0.000 0.220 202 D C 0.207 176.549 176.300 0.069 0.000 1.039 202 D CA 0.308 54.348 54.000 0.068 0.000 0.866 202 D CB 0.271 41.126 40.800 0.091 0.000 0.913 202 D HN 0.190 nan 8.370 nan 0.000 0.523 203 I N 3.073 123.690 120.570 0.078 0.000 2.291 203 I HA 0.116 4.286 4.170 0.000 0.000 0.290 203 I C 0.470 176.615 176.117 0.047 0.000 1.050 203 I CA -0.427 60.919 61.300 0.077 0.000 1.245 203 I CB 0.418 38.485 38.000 0.112 0.000 1.405 203 I HN -0.168 nan 8.210 nan 0.000 0.478 204 K N 4.937 125.353 120.400 0.027 0.000 2.371 204 K HA 0.769 5.089 4.320 0.000 0.000 0.251 204 K C 0.077 176.664 176.600 -0.022 0.000 0.934 204 K CA -0.404 55.886 56.287 0.005 0.000 0.798 204 K CB 2.353 34.848 32.500 -0.008 0.000 1.204 204 K HN 0.658 nan 8.250 nan 0.000 0.427 205 G N 1.967 110.741 108.800 -0.044 0.000 2.697 205 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 205 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 205 G C -0.376 174.489 174.900 -0.058 0.000 1.346 205 G CA 0.452 45.456 45.100 -0.160 0.000 0.887 205 G HN 1.077 nan 8.290 nan 0.000 0.569 206 Y N -1.889 118.420 120.300 0.015 0.000 2.721 206 Y HA 0.621 5.171 4.550 0.000 0.000 0.251 206 Y C 1.236 177.143 175.900 0.013 0.000 1.136 206 Y CA 0.116 58.225 58.100 0.016 0.000 1.142 206 Y CB -0.037 38.432 38.460 0.014 0.000 1.212 206 Y HN 1.798 nan 8.280 nan 0.000 0.565 207 G N 0.686 109.462 108.800 -0.040 0.000 4.259 207 G HA2 -0.120 3.840 3.960 0.000 0.000 0.131 207 G HA3 -0.120 3.840 3.960 0.000 0.000 0.131 207 G C 0.933 175.798 174.900 -0.058 0.000 2.033 207 G CA 0.273 45.372 45.100 -0.001 0.000 0.934 207 G HN 0.385 nan 8.290 nan 0.000 0.285 208 T N -0.630 113.857 114.554 -0.113 0.000 3.014 208 T HA 0.329 4.679 4.350 0.000 0.000 0.250 208 T C 1.036 175.669 174.700 -0.111 0.000 1.060 208 T CA 1.009 63.057 62.100 -0.087 0.000 1.040 208 T CB 0.416 69.249 68.868 -0.060 0.000 0.971 208 T HN 0.482 nan 8.240 nan 0.000 0.497 209 Q N 1.323 121.012 119.800 -0.184 0.000 2.315 209 Q HA 0.120 4.460 4.340 0.000 0.000 0.289 209 Q C 0.604 176.547 176.000 -0.094 0.000 1.044 209 Q CA 0.366 56.077 55.803 -0.155 0.000 0.920 209 Q CB 0.626 29.232 28.738 -0.220 0.000 1.214 209 Q HN 0.365 nan 8.270 nan 0.000 0.392 210 K N 3.600 123.961 120.400 -0.065 0.000 2.365 210 K HA 0.199 4.519 4.320 0.000 0.000 0.195 210 K C 0.686 177.267 176.600 -0.032 0.000 1.079 210 K CA 0.229 56.492 56.287 -0.041 0.000 0.979 210 K CB 0.364 32.845 32.500 -0.031 0.000 0.929 210 K HN 0.660 nan 8.250 nan 0.000 0.523 211 I N 0.000 120.549 120.570 -0.035 0.000 2.984 211 I HA 0.000 4.170 4.170 0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 211 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494