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 3nzj_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 0.000 174.757 174.700 0.094 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.109 0.000 1.349 -8 T CB 0.000 68.919 68.868 0.085 0.000 0.612 -7 Q N 1.308 121.192 119.800 0.140 0.000 2.885 -7 Q HA 0.759 5.099 4.340 0.000 0.000 0.353 -7 Q C -1.866 173.976 176.000 -0.262 0.000 0.784 -7 Q CA -1.293 54.502 55.803 -0.013 0.000 0.840 -7 Q CB 1.689 30.435 28.738 0.014 0.000 1.306 -7 Q HN 0.652 nan 8.270 nan 0.000 0.510 -6 Q N -0.450 119.082 119.800 -0.447 0.000 2.320 -6 Q HA 0.587 4.927 4.340 0.000 0.000 0.272 -6 Q C -2.874 172.712 176.000 -0.690 0.000 1.023 -6 Q CA -2.031 53.320 55.803 -0.753 0.000 0.855 -6 Q CB 2.422 30.914 28.738 -0.410 0.000 1.367 -6 Q HN 0.444 nan 8.270 nan 0.000 0.406 -5 P HA 0.154 nan 4.420 nan 0.000 0.271 -5 P C -0.425 176.701 177.300 -0.288 0.000 1.216 -5 P CA -0.117 62.658 63.100 -0.541 0.000 0.776 -5 P CB 1.565 32.913 31.700 -0.586 0.000 0.881 -4 I N 1.228 121.713 120.570 -0.141 0.000 3.744 -4 I HA 0.072 4.242 4.170 0.000 0.000 0.240 -4 I C 0.457 176.582 176.117 0.013 0.000 1.096 -4 I CA 0.062 61.306 61.300 -0.093 0.000 1.558 -4 I CB 0.015 38.009 38.000 -0.011 0.000 1.531 -4 I HN 0.009 nan 8.210 nan 0.000 0.459 -3 V N 2.691 122.691 119.914 0.143 0.000 2.432 -3 V HA 0.301 4.421 4.120 0.000 0.000 0.275 -3 V C -0.039 176.152 176.094 0.162 0.000 1.043 -3 V CA -0.174 62.270 62.300 0.240 0.000 0.925 -3 V CB 0.812 32.837 31.823 0.337 0.000 0.985 -3 V HN 0.528 nan 8.190 nan 0.000 0.466 -2 T N 1.874 116.521 114.554 0.155 0.000 2.916 -2 T HA 0.836 5.186 4.350 0.000 0.000 0.292 -2 T C 0.010 174.803 174.700 0.154 0.000 1.055 -2 T CA -0.334 61.850 62.100 0.141 0.000 1.009 -2 T CB 2.042 70.980 68.868 0.117 0.000 1.118 -2 T HN 0.829 nan 8.240 nan 0.000 0.497 2 S N 0.180 115.988 115.700 0.180 0.000 2.542 2 S HA 0.344 4.814 4.470 0.000 0.000 0.287 2 S C -0.385 174.296 174.600 0.134 0.000 1.315 2 S CA -0.151 58.151 58.200 0.170 0.000 1.037 2 S CB 0.168 63.469 63.200 0.169 0.000 0.822 2 S HN 0.649 nan 8.310 nan 0.000 0.513 3 V N 3.691 123.687 119.914 0.136 0.000 2.524 3 V HA 0.481 4.601 4.120 0.000 0.000 0.297 3 V C -0.112 176.050 176.094 0.113 0.000 1.035 3 V CA -0.640 61.731 62.300 0.118 0.000 0.867 3 V CB 1.188 33.087 31.823 0.126 0.000 1.004 3 V HN 0.797 nan 8.190 nan 0.000 0.426 4 I N 2.842 123.462 120.570 0.082 0.000 2.693 4 I HA 1.052 5.222 4.170 0.000 0.000 0.303 4 I C -0.192 175.965 176.117 0.066 0.000 1.025 4 I CA -0.408 60.934 61.300 0.070 0.000 1.086 4 I CB 2.528 40.552 38.000 0.041 0.000 1.268 4 I HN 0.679 nan 8.210 nan 0.000 0.440 5 S N 5.054 120.793 115.700 0.065 0.000 2.595 5 S HA 0.800 5.270 4.470 0.000 0.000 0.270 5 S C -0.813 173.821 174.600 0.057 0.000 1.145 5 S CA -0.851 57.388 58.200 0.065 0.000 0.825 5 S CB 1.832 65.078 63.200 0.077 0.000 1.107 5 S HN 1.201 nan 8.310 nan 0.000 0.461 6 M N -0.301 119.338 119.600 0.066 0.000 2.732 6 M HA 0.619 5.099 4.480 0.000 0.000 0.272 6 M C -2.422 173.929 176.300 0.085 0.000 1.203 6 M CA -0.883 54.454 55.300 0.060 0.000 0.841 6 M CB 1.927 34.564 32.600 0.062 0.000 1.685 6 M HN 0.800 nan 8.290 nan 0.000 0.492 7 K N 0.819 121.251 120.400 0.053 0.000 2.203 7 K HA 0.775 5.095 4.320 0.000 0.000 0.251 7 K C -1.602 175.048 176.600 0.082 0.000 0.944 7 K CA -0.684 55.611 56.287 0.013 0.000 0.829 7 K CB 1.612 34.068 32.500 -0.072 0.000 1.125 7 K HN 0.726 nan 8.250 nan 0.000 0.430 8 Y N -2.092 118.206 120.300 -0.003 0.000 2.805 8 Y HA 0.330 4.880 4.550 0.000 0.000 0.321 8 Y C -0.845 175.054 175.900 -0.003 0.000 1.203 8 Y CA -1.764 56.334 58.100 -0.003 0.000 1.165 8 Y CB -0.286 38.174 38.460 0.001 0.000 1.371 8 Y HN 0.687 nan 8.280 nan 0.000 0.564 9 D N 1.231 121.725 120.400 0.158 0.000 2.433 9 D HA -0.075 4.565 4.640 0.000 0.000 0.274 9 D C 0.785 177.039 176.300 -0.077 0.000 1.344 9 D CA 0.443 54.468 54.000 0.041 0.000 0.989 9 D CB -0.410 40.451 40.800 0.102 0.000 1.116 9 D HN 0.761 nan 8.370 nan 0.000 0.533 10 N N 1.627 120.312 118.700 -0.026 0.000 1.763 10 N HA -0.292 4.448 4.740 0.000 0.000 0.220 10 N C 0.525 176.025 175.510 -0.016 0.000 1.280 10 N CA 1.991 55.032 53.050 -0.015 0.000 0.885 10 N CB -0.865 37.617 38.487 -0.008 0.000 1.341 10 N HN 0.594 nan 8.380 nan 0.000 0.667 11 G N -1.536 106.596 108.800 -1.113 0.000 3.247 11 G HA2 0.685 4.645 3.960 0.000 0.000 0.199 11 G HA3 0.685 4.645 3.960 0.000 0.000 0.199 11 G C -0.871 173.560 174.900 -0.783 0.000 1.172 11 G CA -0.029 44.595 45.100 -0.792 0.000 0.844 11 G HN 0.815 nan 8.290 nan 0.000 0.619 12 V N -2.283 117.477 119.914 -0.258 0.000 3.114 12 V HA 0.709 4.829 4.120 0.000 0.000 0.308 12 V C -0.032 176.199 176.094 0.228 0.000 1.168 12 V CA -0.782 61.527 62.300 0.014 0.000 1.015 12 V CB 1.728 33.557 31.823 0.010 0.000 1.050 12 V HN 0.715 nan 8.190 nan 0.000 0.433 13 I N 0.876 121.573 120.570 0.213 0.000 4.228 13 I HA 0.413 4.583 4.170 0.000 0.000 0.298 13 I C -0.351 175.820 176.117 0.090 0.000 1.206 13 I CA 0.413 61.804 61.300 0.152 0.000 1.322 13 I CB 1.163 39.242 38.000 0.131 0.000 1.411 13 I HN 0.416 nan 8.210 nan 0.000 0.454 14 I N 1.179 121.750 120.570 0.003 0.000 2.802 14 I HA 0.724 4.894 4.170 0.000 0.000 0.298 14 I C -0.477 175.653 176.117 0.021 0.000 1.176 14 I CA -0.699 60.606 61.300 0.009 0.000 1.025 14 I CB 1.690 39.679 38.000 -0.018 0.000 1.243 14 I HN 0.172 nan 8.210 nan 0.000 0.424 15 A N 3.525 126.375 122.820 0.050 0.000 2.593 15 A HA 0.648 4.968 4.320 0.000 0.000 0.445 15 A C -1.767 175.869 177.584 0.087 0.000 0.678 15 A CA -0.187 51.898 52.037 0.080 0.000 0.490 15 A CB -0.436 18.639 19.000 0.125 0.000 2.267 15 A HN 2.061 nan 8.150 nan 0.000 0.428 16 A N 0.799 123.700 122.820 0.134 0.000 2.565 16 A HA 0.665 4.985 4.320 0.000 0.000 0.298 16 A C -0.791 176.904 177.584 0.186 0.000 1.062 16 A CA 0.206 52.319 52.037 0.126 0.000 0.723 16 A CB 0.947 20.017 19.000 0.118 0.000 1.282 16 A HN 2.155 nan 8.150 nan 0.000 0.400 17 D N 2.475 122.970 120.400 0.158 0.000 2.745 17 D HA 0.316 4.956 4.640 0.000 0.000 0.229 17 D C 1.139 177.542 176.300 0.172 0.000 1.088 17 D CA 1.038 55.159 54.000 0.201 0.000 1.054 17 D CB -0.993 39.890 40.800 0.138 0.000 1.132 17 D HN 1.631 nan 8.370 nan 0.000 0.464 18 T N -1.560 113.023 114.554 0.049 0.000 13.950 18 T HA -0.391 3.959 4.350 0.000 0.000 0.419 18 T C 0.453 175.181 174.700 0.046 0.000 1.441 18 T CA 0.608 62.736 62.100 0.046 0.000 2.339 18 T CB -1.698 67.202 68.868 0.054 0.000 2.770 18 T HN 0.562 nan 8.240 nan 0.000 0.374 19 L N 3.980 125.288 121.223 0.143 0.000 2.715 19 L HA 0.391 4.731 4.340 0.000 0.000 0.317 19 L C 0.938 177.912 176.870 0.175 0.000 1.263 19 L CA 1.481 56.412 54.840 0.151 0.000 0.860 19 L CB -0.443 41.697 42.059 0.134 0.000 1.103 19 L HN 1.287 nan 8.230 nan 0.000 0.522 20 G N 3.949 112.880 108.800 0.219 0.000 2.814 20 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 20 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 20 G C -0.702 174.336 174.900 0.230 0.000 1.406 20 G CA -0.329 44.939 45.100 0.279 0.000 1.041 20 G HN 0.744 nan 8.290 nan 0.000 0.532 21 S N 0.707 116.511 115.700 0.174 0.000 2.610 21 S HA 0.376 4.846 4.470 0.000 0.000 0.273 21 S C -0.951 173.754 174.600 0.175 0.000 1.274 21 S CA -0.268 58.009 58.200 0.129 0.000 1.023 21 S CB 1.213 64.473 63.200 0.099 0.000 0.962 21 S HN 0.577 nan 8.310 nan 0.000 0.523 22 Y N 1.821 122.107 120.300 -0.023 0.000 2.748 22 Y HA 0.475 5.025 4.550 -0.000 0.000 0.359 22 Y C 0.714 176.599 175.900 -0.025 0.000 1.030 22 Y CA 0.551 58.635 58.100 -0.026 0.000 1.169 22 Y CB -0.392 38.019 38.460 -0.082 0.000 1.127 22 Y HN 0.998 nan 8.280 nan 0.000 0.644 23 G N 1.825 110.549 108.800 -0.127 0.000 2.536 23 G HA2 -0.394 3.566 3.960 0.000 0.000 0.280 23 G HA3 -0.394 3.566 3.960 0.000 0.000 0.280 23 G C 1.020 175.908 174.900 -0.020 0.000 1.152 23 G CA 0.408 45.437 45.100 -0.119 0.000 0.970 23 G HN 1.086 nan 8.290 nan 0.000 0.549 24 S N -0.222 115.473 115.700 -0.008 0.000 2.593 24 S HA 0.457 4.927 4.470 0.000 0.000 0.217 24 S C 0.927 175.542 174.600 0.026 0.000 0.966 24 S CA 1.146 59.353 58.200 0.012 0.000 0.914 24 S CB 0.320 63.523 63.200 0.005 0.000 0.776 24 S HN 1.509 nan 8.310 nan 0.000 0.523 25 L N 2.559 123.812 121.223 0.050 0.000 2.313 25 L HA 0.438 4.778 4.340 0.000 0.000 0.282 25 L C -0.259 176.622 176.870 0.018 0.000 1.092 25 L CA -0.440 54.425 54.840 0.041 0.000 0.831 25 L CB 0.362 42.469 42.059 0.079 0.000 1.159 25 L HN 0.242 nan 8.230 nan 0.000 0.442 26 L N 6.528 127.748 121.223 -0.005 0.000 2.437 26 L HA 0.264 4.604 4.340 0.000 0.000 0.243 26 L C 1.638 178.460 176.870 -0.080 0.000 1.346 26 L CA -0.046 54.791 54.840 -0.005 0.000 1.233 26 L CB -0.619 41.454 42.059 0.022 0.000 1.436 26 L HN 0.791 nan 8.230 nan 0.000 0.416 27 R N 1.529 121.914 120.500 -0.192 0.000 2.070 27 R HA -0.050 4.290 4.340 0.000 0.000 0.233 27 R C -0.065 175.870 176.300 -0.609 0.000 1.137 27 R CA 1.425 57.207 56.100 -0.529 0.000 0.945 27 R CB 0.211 29.957 30.300 -0.923 0.000 0.845 27 R HN 0.225 nan 8.270 nan 0.000 0.430 28 F N -0.891 119.084 119.950 0.041 0.000 2.495 28 F HA 0.325 4.852 4.527 0.000 0.000 0.327 28 F C 0.368 176.196 175.800 0.046 0.000 1.103 28 F CA -0.952 57.069 58.000 0.035 0.000 0.949 28 F CB 1.900 40.921 39.000 0.035 0.000 1.142 28 F HN -0.105 nan 8.300 nan 0.000 0.457 29 N N 0.187 119.023 118.700 0.226 0.000 2.181 29 N HA 0.163 4.903 4.740 0.000 0.000 0.207 29 N C 1.080 176.663 175.510 0.121 0.000 1.182 29 N CA 0.060 53.197 53.050 0.145 0.000 0.893 29 N CB 0.852 39.398 38.487 0.098 0.000 1.032 29 N HN 0.788 nan 8.380 nan 0.000 0.513 30 G N 0.380 109.253 108.800 0.121 0.000 3.959 30 G HA2 0.268 4.228 3.960 0.000 0.000 0.298 30 G HA3 0.268 4.228 3.960 0.000 0.000 0.298 30 G C -0.482 174.461 174.900 0.071 0.000 1.211 30 G CA -0.146 45.001 45.100 0.079 0.000 1.001 30 G HN -0.030 nan 8.290 nan 0.000 0.561 31 V N 0.890 120.862 119.914 0.098 0.000 2.385 31 V HA 0.265 4.385 4.120 0.000 0.000 0.269 31 V C -0.085 176.070 176.094 0.102 0.000 1.043 31 V CA -0.848 61.505 62.300 0.089 0.000 0.906 31 V CB 1.259 33.152 31.823 0.115 0.000 0.995 31 V HN 0.367 nan 8.190 nan 0.000 0.467 32 E N 4.724 124.980 120.200 0.092 0.000 2.167 32 E HA 0.315 4.665 4.350 0.000 0.000 0.284 32 E C 0.567 177.246 176.600 0.131 0.000 1.016 32 E CA -0.084 56.394 56.400 0.130 0.000 0.817 32 E CB 0.734 30.506 29.700 0.120 0.000 1.080 32 E HN 0.502 nan 8.360 nan 0.000 0.397 33 R N 3.843 124.433 120.500 0.150 0.000 2.472 33 R HA 0.297 4.637 4.340 0.000 0.000 0.279 33 R C -0.181 176.205 176.300 0.144 0.000 0.953 33 R CA -0.161 56.019 56.100 0.134 0.000 1.088 33 R CB 0.338 30.715 30.300 0.127 0.000 1.197 33 R HN 0.386 nan 8.270 nan 0.000 0.536 34 L N 1.857 123.196 121.223 0.193 0.000 2.298 34 L HA 0.436 4.776 4.340 0.000 0.000 0.284 34 L C -0.774 176.266 176.870 0.283 0.000 1.013 34 L CA -0.945 54.019 54.840 0.207 0.000 0.824 34 L CB 1.560 43.701 42.059 0.137 0.000 1.221 34 L HN -0.104 nan 8.230 nan 0.000 0.418 35 I N 5.766 126.455 120.570 0.197 0.000 2.328 35 I HA 0.358 4.528 4.170 0.000 0.000 0.287 35 I C -2.242 173.969 176.117 0.156 0.000 1.012 35 I CA -2.073 59.322 61.300 0.157 0.000 1.195 35 I CB 1.337 39.393 38.000 0.093 0.000 1.350 35 I HN 0.280 nan 8.210 nan 0.000 0.464 36 P HA 0.272 nan 4.420 nan 0.000 0.280 36 P C -0.916 176.420 177.300 0.060 0.000 1.244 36 P CA -0.321 62.860 63.100 0.136 0.000 0.784 36 P CB 0.969 32.745 31.700 0.126 0.000 0.913 37 V N 3.640 123.583 119.914 0.048 0.000 2.357 37 V HA 0.620 4.740 4.120 0.000 0.000 0.281 37 V C 0.841 176.937 176.094 0.002 0.000 1.015 37 V CA 0.313 62.621 62.300 0.014 0.000 0.827 37 V CB 0.314 32.143 31.823 0.010 0.000 1.018 37 V HN 1.000 nan 8.190 nan 0.000 0.432 38 G N 5.448 114.244 108.800 -0.007 0.000 2.528 38 G HA2 -0.219 3.741 3.960 0.000 0.000 0.262 38 G HA3 -0.219 3.741 3.960 0.000 0.000 0.262 38 G C 0.027 174.930 174.900 0.005 0.000 1.200 38 G CA 0.518 45.612 45.100 -0.010 0.000 0.951 38 G HN 1.088 nan 8.290 nan 0.000 0.566 39 D N -0.509 119.893 120.400 0.004 0.000 2.599 39 D HA 0.196 4.836 4.640 0.000 0.000 0.249 39 D C 0.802 177.112 176.300 0.017 0.000 1.313 39 D CA 0.610 54.621 54.000 0.018 0.000 0.815 39 D CB -1.004 39.804 40.800 0.013 0.000 1.077 39 D HN 0.870 nan 8.370 nan 0.000 0.492 40 N N -1.310 117.392 118.700 0.004 0.000 2.118 40 N HA 0.080 4.820 4.740 0.000 0.000 0.226 40 N C -0.613 174.895 175.510 -0.003 0.000 1.305 40 N CA -0.426 52.620 53.050 -0.006 0.000 0.890 40 N CB 0.928 39.392 38.487 -0.038 0.000 1.118 40 N HN -0.145 nan 8.380 nan 0.000 0.511 41 T N 0.788 115.351 114.554 0.014 0.000 2.933 41 T HA 0.431 4.781 4.350 0.000 0.000 0.305 41 T C -1.345 173.397 174.700 0.070 0.000 1.092 41 T CA -0.450 61.667 62.100 0.028 0.000 1.008 41 T CB 2.943 71.805 68.868 -0.010 0.000 1.102 41 T HN -0.104 nan 8.240 nan 0.000 0.469 42 V N 2.695 122.665 119.914 0.092 0.000 2.623 42 V HA 0.522 4.642 4.120 0.000 0.000 0.304 42 V C -0.674 175.491 176.094 0.118 0.000 1.054 42 V CA -0.750 61.620 62.300 0.117 0.000 0.882 42 V CB 2.129 34.020 31.823 0.114 0.000 1.002 42 V HN 0.751 nan 8.190 nan 0.000 0.424 43 V N 3.791 123.776 119.914 0.119 0.000 2.347 43 V HA 0.691 4.811 4.120 0.000 0.000 0.280 43 V C 0.726 176.887 176.094 0.111 0.000 1.021 43 V CA -0.312 62.057 62.300 0.115 0.000 0.847 43 V CB 1.587 33.468 31.823 0.098 0.000 0.990 43 V HN 0.949 nan 8.190 nan 0.000 0.444 44 G N 5.274 114.138 108.800 0.106 0.000 2.335 44 G HA2 0.732 4.692 3.960 0.000 0.000 0.316 44 G HA3 0.732 4.692 3.960 0.000 0.000 0.316 44 G C -0.853 174.099 174.900 0.087 0.000 1.129 44 G CA -0.391 44.769 45.100 0.101 0.000 0.899 44 G HN 0.611 nan 8.290 nan 0.000 0.448 45 I N 1.761 122.384 120.570 0.089 0.000 2.509 45 I HA 0.469 4.639 4.170 0.000 0.000 0.293 45 I C 0.323 176.497 176.117 0.095 0.000 1.020 45 I CA -0.662 60.684 61.300 0.076 0.000 1.088 45 I CB 2.454 40.497 38.000 0.072 0.000 1.267 45 I HN 0.585 nan 8.210 nan 0.000 0.430 46 S N 3.455 119.212 115.700 0.095 0.000 2.677 46 S HA 1.011 5.481 4.470 0.000 0.000 0.304 46 S C -0.052 174.630 174.600 0.137 0.000 1.108 46 S CA -0.101 58.173 58.200 0.125 0.000 0.944 46 S CB 2.077 65.362 63.200 0.142 0.000 1.127 46 S HN 1.372 nan 8.310 nan 0.000 0.511 47 G N 0.714 109.617 108.800 0.172 0.000 2.512 47 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 47 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 47 G C -0.833 174.184 174.900 0.196 0.000 1.295 47 G CA -0.246 44.989 45.100 0.224 0.000 0.934 47 G HN 1.070 nan 8.290 nan 0.000 0.554 48 D N 0.794 121.328 120.400 0.222 0.000 2.520 48 D HA 0.074 4.714 4.640 0.000 0.000 0.243 48 D C 1.733 178.112 176.300 0.132 0.000 1.160 48 D CA -0.210 53.881 54.000 0.150 0.000 0.877 48 D CB 0.258 41.148 40.800 0.151 0.000 1.150 48 D HN 0.279 nan 8.370 nan 0.000 0.494 49 I N 3.293 123.935 120.570 0.120 0.000 2.439 49 I HA -0.235 3.935 4.170 0.000 0.000 0.251 49 I C 2.598 178.766 176.117 0.086 0.000 1.139 49 I CA 0.783 62.147 61.300 0.106 0.000 1.438 49 I CB -1.384 36.683 38.000 0.112 0.000 1.085 49 I HN 0.437 nan 8.210 nan 0.000 0.427 50 S N 0.584 116.332 115.700 0.081 0.000 2.383 50 S HA -0.174 4.296 4.470 0.000 0.000 0.227 50 S C 1.589 176.243 174.600 0.089 0.000 1.026 50 S CA 1.219 59.459 58.200 0.068 0.000 0.981 50 S CB -0.357 62.874 63.200 0.053 0.000 0.818 50 S HN 0.338 nan 8.310 nan 0.000 0.472 51 D N 1.135 121.595 120.400 0.099 0.000 2.183 51 D HA 0.009 4.649 4.640 0.000 0.000 0.203 51 D C 1.849 178.237 176.300 0.148 0.000 0.969 51 D CA 0.994 55.068 54.000 0.122 0.000 0.842 51 D CB -0.390 40.482 40.800 0.120 0.000 0.957 51 D HN 0.469 nan 8.370 nan 0.000 0.484 52 M N 0.391 120.061 119.600 0.117 0.000 2.117 52 M HA -0.221 4.259 4.480 0.000 0.000 0.262 52 M C 1.827 178.180 176.300 0.088 0.000 1.065 52 M CA 1.514 56.873 55.300 0.098 0.000 1.114 52 M CB 0.029 32.684 32.600 0.091 0.000 1.361 52 M HN -0.084 nan 8.290 nan 0.000 0.408 53 Q N -1.390 118.462 119.800 0.086 0.000 2.170 53 Q HA -0.251 4.089 4.340 0.000 0.000 0.203 53 Q C 1.881 177.930 176.000 0.082 0.000 0.976 53 Q CA 1.805 57.647 55.803 0.066 0.000 0.858 53 Q CB -0.407 28.360 28.738 0.048 0.000 0.907 53 Q HN 0.706 nan 8.270 nan 0.000 0.433 54 H N 0.777 119.863 119.070 0.026 0.000 2.326 54 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 54 H C 1.771 177.118 175.328 0.031 0.000 1.081 54 H CA 1.478 57.541 56.048 0.026 0.000 1.334 54 H CB -0.056 29.722 29.762 0.026 0.000 1.385 54 H HN 0.122 nan 8.280 nan 0.000 0.504 55 I N 0.380 120.962 120.570 0.019 0.000 2.361 55 I HA -0.208 3.962 4.170 0.000 0.000 0.251 55 I C 2.345 178.439 176.117 -0.038 0.000 1.133 55 I CA 1.354 62.635 61.300 -0.031 0.000 1.413 55 I CB -0.281 37.743 38.000 0.039 0.000 1.073 55 I HN 0.455 nan 8.210 nan 0.000 0.424 56 E N 0.631 120.824 120.200 -0.013 0.000 2.051 56 E HA -0.262 4.088 4.350 0.000 0.000 0.192 56 E C 2.333 178.910 176.600 -0.039 0.000 0.991 56 E CA 1.043 57.438 56.400 -0.009 0.000 0.799 56 E CB -0.048 29.656 29.700 0.007 0.000 0.748 56 E HN 0.323 nan 8.360 nan 0.000 0.449 57 R N 0.608 121.067 120.500 -0.068 0.000 2.096 57 R HA -0.125 4.215 4.340 0.000 0.000 0.235 57 R C 2.414 178.653 176.300 -0.102 0.000 1.127 57 R CA 0.890 56.942 56.100 -0.081 0.000 0.968 57 R CB -0.141 30.109 30.300 -0.083 0.000 0.861 57 R HN 0.174 nan 8.270 nan 0.000 0.440 58 L N 0.516 121.648 121.223 -0.151 0.000 2.046 58 L HA -0.212 4.128 4.340 0.000 0.000 0.208 58 L C 2.383 179.243 176.870 -0.017 0.000 1.077 58 L CA 1.196 55.991 54.840 -0.075 0.000 0.747 58 L CB -0.383 41.652 42.059 -0.040 0.000 0.896 58 L HN 0.304 nan 8.230 nan 0.000 0.432 59 L N -0.440 120.776 121.223 -0.011 0.000 2.056 59 L HA -0.202 4.138 4.340 0.000 0.000 0.207 59 L C 2.588 179.423 176.870 -0.058 0.000 1.078 59 L CA 1.306 56.136 54.840 -0.017 0.000 0.749 59 L CB -0.419 41.646 42.059 0.009 0.000 0.901 59 L HN 0.204 nan 8.230 nan 0.000 0.433 60 K N -0.102 120.264 120.400 -0.056 0.000 2.147 60 K HA -0.171 4.149 4.320 0.000 0.000 0.205 60 K C 1.582 178.125 176.600 -0.095 0.000 1.049 60 K CA 1.439 57.686 56.287 -0.067 0.000 0.936 60 K CB -0.121 32.347 32.500 -0.054 0.000 0.722 60 K HN 0.244 nan 8.250 nan 0.000 0.446 61 D N 0.969 121.310 120.400 -0.098 0.000 2.149 61 D HA -0.099 4.541 4.640 0.000 0.000 0.201 61 D C 1.741 177.935 176.300 -0.177 0.000 0.972 61 D CA 0.599 54.526 54.000 -0.121 0.000 0.835 61 D CB -0.057 40.691 40.800 -0.087 0.000 0.966 61 D HN 0.047 nan 8.370 nan 0.000 0.476 62 L N 0.321 121.426 121.223 -0.196 0.000 2.079 62 L HA -0.163 4.177 4.340 0.000 0.000 0.210 62 L C 2.114 178.857 176.870 -0.211 0.000 1.081 62 L CA 0.845 55.527 54.840 -0.264 0.000 0.752 62 L CB -0.036 41.830 42.059 -0.321 0.000 0.896 62 L HN -0.013 nan 8.230 nan 0.000 0.433 63 V N -0.712 119.101 119.914 -0.168 0.000 2.307 63 V HA -0.281 3.839 4.120 0.000 0.000 0.245 63 V C 2.509 178.481 176.094 -0.203 0.000 1.045 63 V CA 2.283 64.495 62.300 -0.147 0.000 1.024 63 V CB -0.633 31.127 31.823 -0.105 0.000 0.651 63 V HN 0.486 nan 8.190 nan 0.000 0.449 64 T N -0.564 113.842 114.554 -0.247 0.000 2.674 64 T HA -0.243 4.107 4.350 0.000 0.000 0.265 64 T C 1.924 176.194 174.700 -0.716 0.000 1.039 64 T CA 1.902 63.771 62.100 -0.386 0.000 1.150 64 T CB -0.233 68.440 68.868 -0.325 0.000 0.864 64 T HN 0.446 nan 8.240 nan 0.000 0.427 65 E N 1.233 121.082 120.200 -0.586 0.000 2.085 65 E HA -0.130 4.220 4.350 0.000 0.000 0.194 65 E C 2.008 178.407 176.600 -0.335 0.000 0.994 65 E CA 1.117 57.191 56.400 -0.544 0.000 0.801 65 E CB -0.335 29.219 29.700 -0.243 0.000 0.743 65 E HN 0.433 nan 8.360 nan 0.000 0.453 66 N N -0.728 117.824 118.700 -0.246 0.000 2.381 66 N HA -0.077 4.663 4.740 0.000 0.000 0.182 66 N C 1.234 176.683 175.510 -0.103 0.000 1.025 66 N CA 1.145 54.111 53.050 -0.138 0.000 0.888 66 N CB -0.088 38.333 38.487 -0.111 0.000 0.965 66 N HN 0.198 nan 8.380 nan 0.000 0.438 67 A N -0.944 121.778 122.820 -0.164 0.000 2.123 67 A HA 0.026 4.346 4.320 0.000 0.000 0.214 67 A C 0.401 178.012 177.584 0.046 0.000 1.152 67 A CA 0.172 52.164 52.037 -0.076 0.000 0.728 67 A CB -0.581 18.360 19.000 -0.098 0.000 0.814 67 A HN 0.359 nan 8.150 nan 0.000 0.464 68 Y N 0.855 121.139 120.300 -0.027 0.000 2.570 68 Y HA 0.111 4.661 4.550 0.000 0.000 0.358 68 Y C 0.984 176.871 175.900 -0.022 0.000 1.185 68 Y CA -0.955 57.131 58.100 -0.024 0.000 1.299 68 Y CB -1.733 36.711 38.460 -0.026 0.000 1.219 68 Y HN 0.265 nan 8.280 nan 0.000 0.482 69 L N -0.734 120.496 121.223 0.011 0.000 4.571 69 L HA -0.324 4.016 4.340 0.000 0.000 0.547 69 L C 1.013 177.889 176.870 0.011 0.000 0.909 69 L CA 0.577 55.423 54.840 0.011 0.000 0.901 69 L CB -1.538 40.528 42.059 0.013 0.000 1.881 69 L HN 0.377 nan 8.230 nan 0.000 0.984 70 A N -0.329 122.495 122.820 0.007 0.000 2.535 70 A HA 0.465 4.785 4.320 0.000 0.000 0.290 70 A C 0.938 178.521 177.584 -0.001 0.000 1.270 70 A CA 0.979 53.017 52.037 0.001 0.000 0.937 70 A CB 0.097 19.093 19.000 -0.006 0.000 1.096 70 A HN 0.635 nan 8.150 nan 0.000 0.534 71 A N 2.612 125.462 122.820 0.050 0.000 1.766 71 A HA 0.642 4.962 4.320 0.000 0.000 0.172 71 A C 1.294 178.918 177.584 0.067 0.000 1.489 71 A CA 0.917 52.973 52.037 0.031 0.000 1.662 71 A CB -1.126 17.874 19.000 0.001 0.000 1.591 71 A HN 2.330 nan 8.150 nan 0.000 0.804 75 E N 2.609 122.599 120.200 -0.351 0.000 2.248 75 E HA 0.317 4.667 4.350 0.000 0.000 0.272 75 E C -1.871 174.425 176.600 -0.507 0.000 1.008 75 E CA -1.760 54.260 56.400 -0.633 0.000 0.856 75 E CB 1.883 30.801 29.700 -1.304 0.000 1.120 75 E HN 0.250 nan 8.360 nan 0.000 0.397 76 P HA -0.193 nan 4.420 nan 0.000 0.216 76 P C 1.371 178.144 177.300 -0.877 0.000 1.153 76 P CA 1.805 64.568 63.100 -0.561 0.000 0.858 76 P CB 0.209 31.576 31.700 -0.555 0.000 0.789 77 S N -2.355 112.738 115.700 -1.012 0.000 2.423 77 S HA -0.197 4.273 4.470 0.000 0.000 0.231 77 S C 1.788 176.350 174.600 -0.063 0.000 1.014 77 S CA 1.049 58.843 58.200 -0.676 0.000 0.965 77 S CB -1.609 61.422 63.200 -0.281 0.000 0.785 77 S HN 0.056 nan 8.310 nan 0.000 0.495 78 Y N 1.873 122.099 120.300 -0.124 0.000 2.220 78 Y HA 0.242 4.792 4.550 0.000 0.000 0.291 78 Y C 2.347 178.255 175.900 0.013 0.000 1.129 78 Y CA -0.578 57.504 58.100 -0.031 0.000 1.161 78 Y CB -0.982 37.446 38.460 -0.054 0.000 0.997 78 Y HN 0.258 nan 8.280 nan 0.000 0.522 79 I N -1.198 119.443 120.570 0.118 0.000 2.286 79 I HA -0.319 3.851 4.170 0.000 0.000 0.248 79 I C 2.321 178.535 176.117 0.162 0.000 1.115 79 I CA 1.615 62.983 61.300 0.115 0.000 1.392 79 I CB -0.541 37.482 38.000 0.039 0.000 1.065 79 I HN 0.116 nan 8.210 nan 0.000 0.418 80 F N 2.184 122.140 119.950 0.011 0.000 2.084 80 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 80 F C 2.486 178.353 175.800 0.111 0.000 1.111 80 F CA 1.829 59.881 58.000 0.087 0.000 1.224 80 F CB -0.151 38.964 39.000 0.193 0.000 0.991 80 F HN -0.090 nan 8.300 nan 0.000 0.471 81 E N -0.361 119.987 120.200 0.247 0.000 2.097 81 E HA -0.296 4.054 4.350 0.000 0.000 0.196 81 E C 2.013 178.626 176.600 0.021 0.000 1.000 81 E CA 1.821 58.306 56.400 0.143 0.000 0.804 81 E CB -0.825 29.012 29.700 0.228 0.000 0.740 81 E HN 0.627 nan 8.360 nan 0.000 0.454 82 Y N 0.524 120.798 120.300 -0.042 0.000 2.089 82 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 82 Y C 1.905 177.740 175.900 -0.108 0.000 1.139 82 Y CA 1.906 59.973 58.100 -0.055 0.000 1.123 82 Y CB -0.500 37.941 38.460 -0.031 0.000 0.980 82 Y HN 0.036 nan 8.280 nan 0.000 0.493 83 L N -0.186 120.873 121.223 -0.273 0.000 2.042 83 L HA -0.248 4.092 4.340 0.000 0.000 0.210 83 L C 2.806 179.430 176.870 -0.410 0.000 1.076 83 L CA 1.260 55.869 54.840 -0.386 0.000 0.749 83 L CB -1.184 40.728 42.059 -0.245 0.000 0.893 83 L HN 0.371 nan 8.230 nan 0.000 0.432 84 A N -0.309 122.207 122.820 -0.506 0.000 1.883 84 A HA -0.230 4.090 4.320 0.000 0.000 0.217 84 A C 2.371 179.832 177.584 -0.206 0.000 1.186 84 A CA 2.488 54.271 52.037 -0.424 0.000 0.624 84 A CB -1.001 17.685 19.000 -0.522 0.000 0.822 84 A HN 0.389 nan 8.150 nan 0.000 0.444 85 T N -0.296 114.146 114.554 -0.186 0.000 2.684 85 T HA -0.149 4.201 4.350 0.000 0.000 0.267 85 T C 1.897 176.530 174.700 -0.112 0.000 1.036 85 T CA 1.756 63.800 62.100 -0.093 0.000 1.148 85 T CB -0.501 68.320 68.868 -0.079 0.000 0.863 85 T HN 0.168 nan 8.240 nan 0.000 0.436 86 V N 1.741 121.499 119.914 -0.261 0.000 2.295 86 V HA -0.187 3.933 4.120 0.000 0.000 0.246 86 V C 2.616 178.626 176.094 -0.141 0.000 1.049 86 V CA 1.416 63.573 62.300 -0.238 0.000 1.024 86 V CB -0.572 31.021 31.823 -0.384 0.000 0.648 86 V HN 0.436 nan 8.190 nan 0.000 0.447 87 M N -1.084 118.428 119.600 -0.146 0.000 2.108 87 M HA -0.207 4.273 4.480 0.000 0.000 0.261 87 M C 2.229 178.504 176.300 -0.042 0.000 1.066 87 M CA 1.937 57.176 55.300 -0.101 0.000 1.107 87 M CB -1.278 31.244 32.600 -0.131 0.000 1.356 87 M HN 0.504 nan 8.290 nan 0.000 0.406 88 Y N 0.899 121.125 120.300 -0.124 0.000 2.314 88 Y HA -0.194 4.356 4.550 -0.000 0.000 0.293 88 Y C 2.448 178.307 175.900 -0.069 0.000 1.129 88 Y CA 1.473 59.522 58.100 -0.086 0.000 1.201 88 Y CB 0.033 38.451 38.460 -0.070 0.000 0.999 88 Y HN 0.321 nan 8.280 nan 0.000 0.541 89 Q N -0.477 119.262 119.800 -0.101 0.000 2.119 89 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 89 Q C 2.215 178.118 176.000 -0.162 0.000 0.972 89 Q CA 0.962 56.677 55.803 -0.146 0.000 0.847 89 Q CB -0.017 28.684 28.738 -0.062 0.000 0.903 89 Q HN 0.307 nan 8.270 nan 0.000 0.433 90 R N 1.091 121.514 120.500 -0.127 0.000 2.092 90 R HA -0.068 4.272 4.340 0.000 0.000 0.231 90 R C 0.982 177.205 176.300 -0.128 0.000 1.119 90 R CA 0.769 56.807 56.100 -0.104 0.000 0.970 90 R CB -0.527 29.729 30.300 -0.074 0.000 0.864 90 R HN 0.172 nan 8.270 nan 0.000 0.440 91 R N 1.626 122.021 120.500 -0.177 0.000 2.459 91 R HA 0.071 4.411 4.340 0.000 0.000 0.301 91 R C 0.185 176.352 176.300 -0.223 0.000 1.286 91 R CA 0.382 56.372 56.100 -0.182 0.000 1.046 91 R CB -0.061 30.133 30.300 -0.178 0.000 1.071 91 R HN -0.139 nan 8.270 nan 0.000 0.512 92 M N 2.625 122.186 119.600 -0.065 0.000 2.859 92 M HA 0.153 4.633 4.480 0.000 0.000 0.297 92 M C -0.237 176.059 176.300 -0.008 0.000 1.268 92 M CA 0.245 55.525 55.300 -0.034 0.000 1.003 92 M CB -0.863 31.725 32.600 -0.019 0.000 1.308 92 M HN 0.790 nan 8.290 nan 0.000 0.502 93 N N 1.763 120.453 118.700 -0.017 0.000 2.697 93 N HA 0.196 4.936 4.740 0.000 0.000 0.253 93 N C -2.883 172.629 175.510 0.004 0.000 1.604 93 N CA -0.962 52.093 53.050 0.009 0.000 0.772 93 N CB 1.919 40.401 38.487 -0.009 0.000 1.267 93 N HN -0.008 nan 8.380 nan 0.000 0.510 94 P HA 0.084 nan 4.420 nan 0.000 0.272 94 P C -0.457 176.876 177.300 0.055 0.000 1.240 94 P CA -0.215 62.880 63.100 -0.009 0.000 0.791 94 P CB 1.540 33.181 31.700 -0.099 0.000 0.978 95 L N 1.718 122.950 121.223 0.015 0.000 2.259 95 L HA 0.242 4.582 4.340 0.000 0.000 0.288 95 L C 0.913 177.835 176.870 0.086 0.000 1.051 95 L CA -0.518 54.359 54.840 0.061 0.000 0.824 95 L CB 0.337 42.414 42.059 0.030 0.000 1.206 95 L HN 0.481 nan 8.230 nan 0.000 0.429 96 W N 5.692 126.988 121.300 -0.007 0.000 1.282 96 W HA 0.057 4.717 4.660 -0.000 0.000 0.527 96 W C -0.485 176.043 176.519 0.014 0.000 0.616 96 W CA 0.078 57.426 57.345 0.006 0.000 2.357 96 W CB -0.180 29.288 29.460 0.013 0.000 1.453 96 W HN 0.662 nan 8.180 nan 0.000 0.188 97 N N 0.941 119.663 118.700 0.036 0.000 2.697 97 N HA 0.707 5.447 4.740 0.000 0.000 0.272 97 N C -1.366 174.104 175.510 -0.067 0.000 1.381 97 N CA -0.790 52.280 53.050 0.034 0.000 0.797 97 N CB 1.568 40.074 38.487 0.032 0.000 1.523 97 N HN -0.020 nan 8.380 nan 0.000 0.518 98 A N 0.661 123.447 122.820 -0.057 0.000 2.375 98 A HA 0.747 5.067 4.320 0.000 0.000 0.295 98 A C -1.278 176.199 177.584 -0.178 0.000 1.066 98 A CA -0.354 51.576 52.037 -0.179 0.000 0.722 98 A CB 0.206 19.211 19.000 0.008 0.000 1.206 98 A HN 0.584 nan 8.150 nan 0.000 0.435 99 I N 2.258 122.621 120.570 -0.345 0.000 2.569 99 I HA 0.534 4.704 4.170 0.000 0.000 0.296 99 I C -0.693 175.355 176.117 -0.116 0.000 1.028 99 I CA -0.517 60.683 61.300 -0.167 0.000 1.082 99 I CB 2.202 40.127 38.000 -0.125 0.000 1.264 99 I HN 0.523 nan 8.210 nan 0.000 0.429 100 I N 5.642 126.244 120.570 0.054 0.000 2.447 100 I HA 0.355 4.525 4.170 0.000 0.000 0.287 100 I C -0.956 175.272 176.117 0.186 0.000 1.023 100 I CA -0.826 60.563 61.300 0.149 0.000 1.083 100 I CB 2.117 40.216 38.000 0.165 0.000 1.245 100 I HN 0.131 nan 8.210 nan 0.000 0.434 101 V N 5.808 125.891 119.914 0.282 0.000 2.350 101 V HA 0.631 4.751 4.120 0.000 0.000 0.276 101 V C 0.309 176.590 176.094 0.312 0.000 1.028 101 V CA -0.405 62.088 62.300 0.322 0.000 0.860 101 V CB 1.298 33.428 31.823 0.513 0.000 0.990 101 V HN 0.797 nan 8.190 nan 0.000 0.453 102 A N 3.948 126.899 122.820 0.220 0.000 2.330 102 A HA 1.023 5.343 4.320 0.000 0.000 0.327 102 A C 0.228 177.909 177.584 0.162 0.000 1.155 102 A CA 0.118 52.266 52.037 0.186 0.000 0.803 102 A CB 1.643 20.715 19.000 0.119 0.000 1.208 102 A HN 1.288 nan 8.150 nan 0.000 0.477 103 G N -0.690 108.210 108.800 0.167 0.000 2.430 103 G HA2 0.530 4.490 3.960 0.000 0.000 0.300 103 G HA3 0.530 4.490 3.960 0.000 0.000 0.300 103 G C -1.925 173.020 174.900 0.076 0.000 1.330 103 G CA -0.296 44.857 45.100 0.089 0.000 0.813 103 G HN 1.151 nan 8.290 nan 0.000 0.487 104 V N 1.471 121.395 119.914 0.016 0.000 2.487 104 V HA 0.347 4.467 4.120 0.000 0.000 0.298 104 V C 0.725 176.798 176.094 -0.035 0.000 1.028 104 V CA -0.625 61.672 62.300 -0.004 0.000 0.860 104 V CB 1.506 33.316 31.823 -0.022 0.000 0.991 104 V HN 0.778 nan 8.190 nan 0.000 0.427 105 Q N 3.635 123.417 119.800 -0.029 0.000 1.941 105 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 105 Q C 2.164 178.124 176.000 -0.067 0.000 0.982 105 Q CA 1.877 57.635 55.803 -0.076 0.000 0.839 105 Q CB -0.494 28.218 28.738 -0.042 0.000 0.904 105 Q HN 0.980 nan 8.270 nan 0.000 0.427 106 G N 1.325 110.112 108.800 -0.021 0.000 2.470 106 G HA2 -0.139 3.821 3.960 0.000 0.000 0.220 106 G HA3 -0.139 3.821 3.960 0.000 0.000 0.220 106 G C 0.082 174.963 174.900 -0.030 0.000 1.121 106 G CA 0.192 45.277 45.100 -0.025 0.000 0.766 106 G HN 0.226 nan 8.290 nan 0.000 0.553 107 D N 0.806 121.194 120.400 -0.020 0.000 2.488 107 D HA 0.250 4.890 4.640 0.000 0.000 0.238 107 D C 0.553 176.847 176.300 -0.010 0.000 1.138 107 D CA 0.378 54.368 54.000 -0.017 0.000 0.873 107 D CB 0.649 41.450 40.800 0.003 0.000 1.183 107 D HN 0.202 nan 8.370 nan 0.000 0.458 108 Q N 0.835 120.612 119.800 -0.039 0.000 2.340 108 Q HA 0.430 4.770 4.340 0.000 0.000 0.249 108 Q C -0.707 175.303 176.000 0.017 0.000 0.957 108 Q CA -0.061 55.717 55.803 -0.042 0.000 0.882 108 Q CB 0.741 29.412 28.738 -0.113 0.000 1.235 108 Q HN 0.404 nan 8.270 nan 0.000 0.439 109 F N 2.628 122.523 119.950 -0.092 0.000 2.507 109 F HA 0.584 5.111 4.527 0.000 0.000 0.328 109 F C -1.765 173.984 175.800 -0.085 0.000 1.136 109 F CA -1.098 56.845 58.000 -0.095 0.000 0.930 109 F CB 0.990 39.935 39.000 -0.092 0.000 1.166 109 F HN 0.424 nan 8.300 nan 0.000 0.436 110 L N 7.134 127.997 121.223 -0.599 0.000 2.541 110 L HA 0.591 4.931 4.340 0.000 0.000 0.266 110 L C -1.298 175.252 176.870 -0.533 0.000 0.966 110 L CA -0.225 54.412 54.840 -0.340 0.000 0.871 110 L CB 1.436 43.397 42.059 -0.162 0.000 1.232 110 L HN 0.752 nan 8.230 nan 0.000 0.408 111 R N 2.835 123.076 120.500 -0.431 0.000 2.668 111 R HA 0.474 4.814 4.340 0.000 0.000 0.272 111 R C -2.024 174.256 176.300 -0.035 0.000 1.019 111 R CA -0.708 55.102 56.100 -0.484 0.000 0.894 111 R CB 1.971 31.519 30.300 -1.255 0.000 1.228 111 R HN 0.583 nan 8.270 nan 0.000 0.460 112 Y N 2.775 122.998 120.300 -0.128 0.000 2.487 112 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 112 Y C -1.505 174.417 175.900 0.036 0.000 1.076 112 Y CA -0.646 57.420 58.100 -0.057 0.000 1.115 112 Y CB 1.936 40.178 38.460 -0.363 0.000 1.235 112 Y HN 0.341 nan 8.280 nan 0.000 0.468 113 V N 5.934 125.569 119.914 -0.465 0.000 2.969 113 V HA 0.482 4.602 4.120 0.000 0.000 0.304 113 V C -1.813 173.865 176.094 -0.694 0.000 1.192 113 V CA -0.432 61.630 62.300 -0.397 0.000 0.962 113 V CB 1.898 33.539 31.823 -0.303 0.000 1.045 113 V HN 1.069 nan 8.190 nan 0.000 0.428 114 N N 4.197 122.654 118.700 -0.405 0.000 3.091 114 N HA 0.414 5.154 4.740 0.000 0.000 0.329 114 N C 0.858 176.261 175.510 -0.177 0.000 1.430 114 N CA -0.299 52.570 53.050 -0.301 0.000 0.755 114 N CB 0.757 39.159 38.487 -0.140 0.000 1.626 114 N HN 0.764 nan 8.380 nan 0.000 0.614 115 L N -2.160 118.947 121.223 -0.194 0.000 2.349 115 L HA 0.098 4.438 4.340 0.000 0.000 0.220 115 L C 0.888 177.653 176.870 -0.175 0.000 1.130 115 L CA 1.362 56.066 54.840 -0.227 0.000 0.791 115 L CB -0.487 41.313 42.059 -0.431 0.000 0.918 115 L HN 0.435 nan 8.230 nan 0.000 0.444 116 L N 0.408 121.566 121.223 -0.110 0.000 2.509 116 L HA 0.269 4.609 4.340 0.000 0.000 0.222 116 L C 1.690 178.605 176.870 0.074 0.000 1.123 116 L CA 0.614 55.432 54.840 -0.037 0.000 0.856 116 L CB -0.239 41.819 42.059 -0.001 0.000 0.985 116 L HN 0.634 nan 8.230 nan 0.000 0.456 117 G N -0.028 108.806 108.800 0.057 0.000 2.175 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 117 G C 0.272 175.221 174.900 0.082 0.000 0.982 117 G CA -0.010 45.172 45.100 0.136 0.000 0.641 117 G HN 0.070 nan 8.290 nan 0.000 0.527 118 V N 2.157 122.125 119.914 0.089 0.000 2.572 118 V HA 0.556 4.676 4.120 0.000 0.000 0.291 118 V C 1.004 177.164 176.094 0.110 0.000 1.039 118 V CA 0.947 63.321 62.300 0.124 0.000 1.055 118 V CB 1.114 33.055 31.823 0.198 0.000 0.969 118 V HN 0.927 nan 8.190 nan 0.000 0.482 119 T N 2.668 117.296 114.554 0.124 0.000 2.900 119 T HA 0.853 5.203 4.350 0.000 0.000 0.295 119 T C -1.072 173.703 174.700 0.126 0.000 1.044 119 T CA -0.688 61.484 62.100 0.120 0.000 0.995 119 T CB 2.082 71.121 68.868 0.286 0.000 1.072 119 T HN 0.851 nan 8.240 nan 0.000 0.473 120 Y N -1.879 118.522 120.300 0.168 0.000 2.662 120 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 120 Y C -1.070 174.790 175.900 -0.067 0.000 1.185 120 Y CA -1.306 56.799 58.100 0.008 0.000 1.074 120 Y CB 0.683 39.116 38.460 -0.045 0.000 1.330 120 Y HN 0.732 nan 8.280 nan 0.000 0.458 121 S N 1.036 116.794 115.700 0.096 0.000 2.566 121 S HA 0.877 5.347 4.470 0.000 0.000 0.298 121 S C -1.107 173.479 174.600 -0.022 0.000 1.083 121 S CA -0.596 57.574 58.200 -0.049 0.000 0.978 121 S CB 1.857 64.934 63.200 -0.205 0.000 1.073 121 S HN 0.845 nan 8.310 nan 0.000 0.491 122 S N 0.759 116.429 115.700 -0.050 0.000 2.567 122 S HA 0.483 4.952 4.470 0.000 0.000 0.270 122 S C -2.504 172.061 174.600 -0.059 0.000 1.152 122 S CA -1.008 57.159 58.200 -0.055 0.000 0.835 122 S CB 1.054 64.225 63.200 -0.048 0.000 1.115 122 S HN 0.321 nan 8.310 nan 0.000 0.459 123 P HA 0.025 nan 4.420 nan 0.000 0.219 123 P C 0.207 177.494 177.300 -0.022 0.000 1.146 123 P CA 1.257 64.332 63.100 -0.042 0.000 0.808 123 P CB 0.010 31.689 31.700 -0.034 0.000 0.779 124 T N -3.107 111.435 114.554 -0.019 0.000 2.900 124 T HA 0.691 5.041 4.350 0.000 0.000 0.295 124 T C -0.986 173.717 174.700 0.005 0.000 1.044 124 T CA -0.838 61.261 62.100 -0.001 0.000 0.995 124 T CB 1.321 70.187 68.868 -0.003 0.000 1.072 124 T HN -0.217 nan 8.240 nan 0.000 0.473 125 L N 1.435 122.679 121.223 0.035 0.000 2.445 125 L HA 0.866 5.206 4.340 0.000 0.000 0.262 125 L C -0.623 176.300 176.870 0.088 0.000 0.974 125 L CA -1.163 53.718 54.840 0.069 0.000 0.822 125 L CB 2.224 44.354 42.059 0.118 0.000 1.339 125 L HN 1.123 nan 8.230 nan 0.000 0.409 126 A N 0.830 123.704 122.820 0.091 0.000 2.594 126 A HA 0.837 5.157 4.320 0.000 0.000 0.295 126 A C -0.600 177.075 177.584 0.151 0.000 1.071 126 A CA -0.431 51.673 52.037 0.112 0.000 0.685 126 A CB 2.081 21.122 19.000 0.068 0.000 1.285 126 A HN 0.634 nan 8.150 nan 0.000 0.405 127 T N -0.957 113.719 114.554 0.203 0.000 2.952 127 T HA 0.742 5.092 4.350 0.000 0.000 0.286 127 T C 1.086 175.911 174.700 0.207 0.000 1.024 127 T CA 0.613 62.867 62.100 0.257 0.000 1.029 127 T CB 1.129 70.172 68.868 0.292 0.000 1.094 127 T HN 2.648 nan 8.240 nan 0.000 0.515 128 G N 1.206 110.133 108.800 0.211 0.000 2.672 128 G HA2 -0.351 3.609 3.960 0.000 0.000 0.324 128 G HA3 -0.351 3.609 3.960 0.000 0.000 0.324 128 G C 0.536 175.574 174.900 0.230 0.000 1.286 128 G CA 0.904 46.135 45.100 0.217 0.000 1.004 128 G HN 0.790 nan 8.290 nan 0.000 0.548 129 F N 2.539 122.604 119.950 0.191 0.000 2.171 129 F HA 0.086 4.613 4.527 -0.000 0.000 0.300 129 F C 2.961 178.867 175.800 0.176 0.000 1.090 129 F CA 2.529 60.648 58.000 0.198 0.000 1.293 129 F CB -0.588 38.485 39.000 0.121 0.000 1.013 129 F HN 0.486 nan 8.300 nan 0.000 0.486 130 G N -0.852 108.131 108.800 0.305 0.000 2.448 130 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 130 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 130 G C 1.835 176.795 174.900 0.099 0.000 1.127 130 G CA 0.712 45.923 45.100 0.185 0.000 0.766 130 G HN 0.489 nan 8.290 nan 0.000 0.552 131 A N 0.489 123.336 122.820 0.046 0.000 1.933 131 A HA -0.024 4.296 4.320 0.000 0.000 0.218 131 A C 2.085 179.537 177.584 -0.221 0.000 1.175 131 A CA 1.861 53.826 52.037 -0.120 0.000 0.628 131 A CB -0.512 18.355 19.000 -0.222 0.000 0.814 131 A HN 0.494 nan 8.150 nan 0.000 0.444 132 H N -1.678 117.373 119.070 -0.032 0.000 2.448 132 H HA 0.230 4.786 4.556 0.000 0.000 0.292 132 H C 1.878 177.214 175.328 0.013 0.000 1.035 132 H CA 1.573 57.592 56.048 -0.048 0.000 1.349 132 H CB 0.050 29.727 29.762 -0.143 0.000 1.425 132 H HN 0.414 nan 8.280 nan 0.000 0.539 133 M N -1.266 118.442 119.600 0.180 0.000 2.449 133 M HA 0.295 4.775 4.480 0.000 0.000 0.262 133 M C 1.970 178.325 176.300 0.092 0.000 1.152 133 M CA 0.476 55.866 55.300 0.150 0.000 1.104 133 M CB 0.784 33.515 32.600 0.218 0.000 1.416 133 M HN 0.281 nan 8.290 nan 0.000 0.519 134 A N 0.856 123.723 122.820 0.078 0.000 1.887 134 A HA 0.001 4.321 4.320 0.000 0.000 0.212 134 A C 1.772 179.368 177.584 0.019 0.000 1.198 134 A CA 0.960 53.023 52.037 0.044 0.000 0.628 134 A CB -0.468 18.559 19.000 0.046 0.000 0.847 134 A HN 0.341 nan 8.150 nan 0.000 0.449 135 N N 0.430 119.132 118.700 0.003 0.000 2.094 135 N HA -0.122 4.618 4.740 0.000 0.000 0.191 135 N C -0.878 174.621 175.510 -0.018 0.000 1.023 135 N CA 1.838 54.876 53.050 -0.020 0.000 0.857 135 N CB -1.471 36.982 38.487 -0.057 0.000 1.013 135 N HN 0.309 nan 8.380 nan 0.000 0.426 136 P HA -0.038 nan 4.420 nan 0.000 0.217 136 P C 1.595 178.893 177.300 -0.002 0.000 1.150 136 P CA 0.829 63.924 63.100 -0.008 0.000 0.832 136 P CB 0.064 31.766 31.700 0.004 0.000 0.787 137 L N -1.739 119.488 121.223 0.006 0.000 2.095 137 L HA -0.063 4.277 4.340 0.000 0.000 0.204 137 L C 2.317 179.189 176.870 0.002 0.000 1.080 137 L CA 1.057 55.901 54.840 0.006 0.000 0.759 137 L CB -0.863 41.203 42.059 0.011 0.000 0.914 137 L HN -0.066 nan 8.230 nan 0.000 0.439 138 L N -0.563 120.662 121.223 0.003 0.000 2.217 138 L HA -0.117 4.223 4.340 0.000 0.000 0.211 138 L C 2.509 179.378 176.870 -0.001 0.000 1.107 138 L CA 0.945 55.787 54.840 0.004 0.000 0.783 138 L CB -0.436 41.628 42.059 0.008 0.000 0.919 138 L HN 0.194 nan 8.230 nan 0.000 0.442 139 R N 0.105 120.600 120.500 -0.009 0.000 2.276 139 R HA -0.060 4.280 4.340 0.000 0.000 0.203 139 R C 1.942 178.235 176.300 -0.012 0.000 1.017 139 R CA 0.482 56.573 56.100 -0.015 0.000 1.010 139 R CB 0.009 30.293 30.300 -0.026 0.000 0.900 139 R HN 0.292 nan 8.270 nan 0.000 0.469 140 K N 0.037 120.432 120.400 -0.008 0.000 2.366 140 K HA 0.041 4.361 4.320 0.000 0.000 0.198 140 K C 0.568 177.166 176.600 -0.004 0.000 1.044 140 K CA 0.360 56.643 56.287 -0.007 0.000 0.973 140 K CB 0.427 32.923 32.500 -0.005 0.000 0.767 140 K HN -0.066 nan 8.250 nan 0.000 0.475 145 K N 0.976 121.391 120.400 0.026 0.000 2.444 145 K HA 0.218 4.538 4.320 0.000 0.000 0.193 145 K C -0.037 176.585 176.600 0.036 0.000 1.024 145 K CA 0.662 56.964 56.287 0.025 0.000 1.077 145 K CB 0.333 32.842 32.500 0.015 0.000 0.833 145 K HN 0.176 nan 8.250 nan 0.000 0.517 146 T N 1.864 116.452 114.554 0.058 0.000 2.771 146 T HA 0.146 4.496 4.350 0.000 0.000 0.281 146 T C 0.144 174.911 174.700 0.110 0.000 0.982 146 T CA -0.714 61.430 62.100 0.074 0.000 0.978 146 T CB 1.563 70.484 68.868 0.089 0.000 0.930 146 T HN 0.199 nan 8.240 nan 0.000 0.447 147 T N -0.268 114.314 114.554 0.046 0.000 2.902 147 T HA 0.362 4.712 4.350 0.000 0.000 0.280 147 T C 1.666 176.267 174.700 -0.165 0.000 0.992 147 T CA -0.868 61.235 62.100 0.005 0.000 1.015 147 T CB 0.752 69.610 68.868 -0.017 0.000 1.044 147 T HN 0.177 nan 8.240 nan 0.000 0.520 148 V N 1.598 121.308 119.914 -0.341 0.000 2.332 148 V HA -0.191 3.929 4.120 0.000 0.000 0.248 148 V C 2.887 178.771 176.094 -0.349 0.000 1.055 148 V CA 1.839 63.725 62.300 -0.690 0.000 1.038 148 V CB -1.312 30.210 31.823 -0.501 0.000 0.651 148 V HN 0.804 nan 8.190 nan 0.000 0.450 149 Q N 0.102 119.790 119.800 -0.187 0.000 2.020 149 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 149 Q C 2.297 178.243 176.000 -0.090 0.000 0.982 149 Q CA 1.969 57.705 55.803 -0.111 0.000 0.838 149 Q CB -0.842 27.856 28.738 -0.066 0.000 0.899 149 Q HN 0.516 nan 8.270 nan 0.000 0.423 150 V N 0.788 120.655 119.914 -0.077 0.000 2.261 150 V HA -0.313 3.807 4.120 0.000 0.000 0.246 150 V C 2.174 178.237 176.094 -0.051 0.000 1.047 150 V CA 1.863 64.135 62.300 -0.047 0.000 1.015 150 V CB -1.261 30.547 31.823 -0.025 0.000 0.642 150 V HN 0.464 nan 8.190 nan 0.000 0.446 151 A N -0.355 122.416 122.820 -0.082 0.000 1.865 151 A HA -0.320 4.000 4.320 0.000 0.000 0.217 151 A C 2.301 179.847 177.584 -0.063 0.000 1.191 151 A CA 2.242 54.241 52.037 -0.063 0.000 0.623 151 A CB -0.659 18.285 19.000 -0.093 0.000 0.826 151 A HN 0.634 nan 8.150 nan 0.000 0.444 152 E N -0.512 119.622 120.200 -0.109 0.000 2.153 152 E HA -0.245 4.105 4.350 0.000 0.000 0.194 152 E C 2.022 178.608 176.600 -0.022 0.000 0.988 152 E CA 1.288 57.652 56.400 -0.061 0.000 0.811 152 E CB -0.131 29.521 29.700 -0.079 0.000 0.746 152 E HN 0.769 nan 8.360 nan 0.000 0.466 153 E N -0.126 120.057 120.200 -0.029 0.000 2.047 153 E HA -0.207 4.143 4.350 0.000 0.000 0.191 153 E C 1.958 178.554 176.600 -0.007 0.000 0.987 153 E CA 0.980 57.373 56.400 -0.011 0.000 0.799 153 E CB -0.141 29.550 29.700 -0.015 0.000 0.752 153 E HN 0.328 nan 8.360 nan 0.000 0.449 154 A N 1.483 124.297 122.820 -0.010 0.000 1.877 154 A HA -0.178 4.142 4.320 0.000 0.000 0.216 154 A C 2.152 179.730 177.584 -0.009 0.000 1.186 154 A CA 1.288 53.321 52.037 -0.006 0.000 0.620 154 A CB -0.534 18.465 19.000 -0.002 0.000 0.822 154 A HN 0.317 nan 8.150 nan 0.000 0.443 155 I N -0.027 120.540 120.570 -0.005 0.000 2.179 155 I HA -0.188 3.982 4.170 0.000 0.000 0.242 155 I C 2.538 178.633 176.117 -0.037 0.000 1.088 155 I CA 1.298 62.592 61.300 -0.009 0.000 1.357 155 I CB -1.290 36.719 38.000 0.015 0.000 1.051 155 I HN 0.149 nan 8.210 nan 0.000 0.409 156 V N 1.421 121.333 119.914 -0.003 0.000 2.407 156 V HA -0.283 3.837 4.120 0.000 0.000 0.248 156 V C 2.385 178.443 176.094 -0.060 0.000 1.055 156 V CA 2.039 64.340 62.300 0.001 0.000 1.049 156 V CB -0.955 30.918 31.823 0.083 0.000 0.662 156 V HN 0.536 nan 8.190 nan 0.000 0.455 157 N N 0.523 119.202 118.700 -0.036 0.000 2.142 157 N HA -0.172 4.568 4.740 0.000 0.000 0.186 157 N C 1.912 177.384 175.510 -0.063 0.000 1.023 157 N CA 1.550 54.577 53.050 -0.038 0.000 0.852 157 N CB -0.001 38.479 38.487 -0.011 0.000 0.998 157 N HN 0.449 nan 8.380 nan 0.000 0.424 158 A N 1.556 124.341 122.820 -0.059 0.000 1.908 158 A HA -0.125 4.195 4.320 0.000 0.000 0.218 158 A C 2.253 179.771 177.584 -0.110 0.000 1.181 158 A CA 1.248 53.252 52.037 -0.054 0.000 0.627 158 A CB -0.431 18.548 19.000 -0.034 0.000 0.818 158 A HN 0.304 nan 8.150 nan 0.000 0.445 159 M N -0.823 118.648 119.600 -0.215 0.000 2.213 159 M HA -0.117 4.363 4.480 0.000 0.000 0.263 159 M C 2.172 178.303 176.300 -0.282 0.000 1.062 159 M CA 1.793 56.874 55.300 -0.365 0.000 1.105 159 M CB -1.206 30.881 32.600 -0.855 0.000 1.385 159 M HN 0.629 nan 8.290 nan 0.000 0.417 160 R N 0.152 120.507 120.500 -0.241 0.000 2.066 160 R HA -0.086 4.254 4.340 0.000 0.000 0.232 160 R C 2.056 178.147 176.300 -0.349 0.000 1.131 160 R CA 1.311 57.244 56.100 -0.279 0.000 0.955 160 R CB -0.161 29.982 30.300 -0.261 0.000 0.851 160 R HN 0.167 nan 8.270 nan 0.000 0.432 161 V N 1.680 121.496 119.914 -0.164 0.000 2.332 161 V HA -0.266 3.854 4.120 0.000 0.000 0.248 161 V C 2.391 178.504 176.094 0.031 0.000 1.055 161 V CA 1.797 64.102 62.300 0.008 0.000 1.038 161 V CB -0.413 31.450 31.823 0.065 0.000 0.651 161 V HN 0.357 nan 8.190 nan 0.000 0.450 162 L N -1.440 119.780 121.223 -0.004 0.000 2.083 162 L HA -0.208 4.132 4.340 0.000 0.000 0.209 162 L C 2.477 179.354 176.870 0.011 0.000 1.083 162 L CA 1.747 56.592 54.840 0.008 0.000 0.752 162 L CB -0.667 41.395 42.059 0.005 0.000 0.899 162 L HN 0.391 nan 8.230 nan 0.000 0.433 163 Y N -0.709 119.508 120.300 -0.138 0.000 2.352 163 Y HA -0.243 4.307 4.550 -0.000 0.000 0.292 163 Y C 2.266 178.183 175.900 0.027 0.000 1.136 163 Y CA 1.062 59.107 58.100 -0.091 0.000 1.227 163 Y CB -0.176 38.204 38.460 -0.133 0.000 0.991 163 Y HN 0.067 nan 8.280 nan 0.000 0.545 164 Y N 0.040 120.309 120.300 -0.052 0.000 2.184 164 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 164 Y C 2.075 177.896 175.900 -0.133 0.000 1.129 164 Y CA 1.386 59.411 58.100 -0.126 0.000 1.144 164 Y CB -0.187 38.208 38.460 -0.110 0.000 0.995 164 Y HN -0.011 nan 8.280 nan 0.000 0.513 165 R N -0.396 120.137 120.500 0.055 0.000 2.397 165 R HA 0.126 4.466 4.340 0.000 0.000 0.241 165 R C -0.461 175.683 176.300 -0.260 0.000 0.914 165 R CA 0.141 56.216 56.100 -0.041 0.000 1.071 165 R CB -0.097 30.229 30.300 0.043 0.000 1.116 165 R HN 0.156 nan 8.270 nan 0.000 0.524 166 D N 0.773 120.944 120.400 -0.380 0.000 2.373 166 D HA 0.292 4.932 4.640 0.000 0.000 0.227 166 D C 0.677 176.773 176.300 -0.339 0.000 1.091 166 D CA -0.329 53.251 54.000 -0.700 0.000 0.840 166 D CB 1.645 42.038 40.800 -0.678 0.000 1.060 166 D HN 0.054 nan 8.370 nan 0.000 0.502 167 A N 4.924 127.580 122.820 -0.273 0.000 2.216 167 A HA -0.070 4.250 4.320 0.000 0.000 0.214 167 A C 1.486 179.034 177.584 -0.060 0.000 1.160 167 A CA 0.697 52.663 52.037 -0.119 0.000 0.725 167 A CB -0.001 18.960 19.000 -0.066 0.000 0.784 167 A HN 0.438 nan 8.150 nan 0.000 0.472 168 R N 0.347 120.808 120.500 -0.065 0.000 2.586 168 R HA 0.148 4.488 4.340 0.000 0.000 0.336 168 R C 0.200 176.526 176.300 0.044 0.000 1.060 168 R CA 0.585 56.693 56.100 0.013 0.000 1.079 168 R CB -0.330 29.999 30.300 0.048 0.000 1.317 168 R HN 0.587 nan 8.270 nan 0.000 0.568 169 S N -1.021 114.703 115.700 0.041 0.000 2.722 169 S HA 0.582 5.052 4.470 0.000 0.000 0.292 169 S C 0.099 174.837 174.600 0.229 0.000 1.135 169 S CA -0.541 57.732 58.200 0.121 0.000 1.003 169 S CB 2.475 65.747 63.200 0.121 0.000 1.067 169 S HN 0.033 nan 8.310 nan 0.000 0.546 170 S N -0.902 114.932 115.700 0.224 0.000 2.638 170 S HA 0.473 4.943 4.470 0.000 0.000 0.302 170 S C 0.659 175.232 174.600 -0.045 0.000 1.096 170 S CA -0.904 57.407 58.200 0.184 0.000 0.953 170 S CB 1.717 64.991 63.200 0.123 0.000 1.107 170 S HN 0.850 nan 8.310 nan 0.000 0.503 171 R N 1.306 121.627 120.500 -0.300 0.000 2.161 171 R HA 0.141 4.481 4.340 0.000 0.000 0.213 171 R C -0.394 175.832 176.300 -0.123 0.000 1.055 171 R CA 0.748 56.452 56.100 -0.661 0.000 0.996 171 R CB -0.181 29.746 30.300 -0.621 0.000 0.901 171 R HN 0.633 nan 8.270 nan 0.000 0.456 172 N N 0.097 118.802 118.700 0.007 0.000 2.498 172 N HA 0.272 5.012 4.740 0.000 0.000 0.287 172 N C -0.973 174.673 175.510 0.226 0.000 1.097 172 N CA -0.263 52.837 53.050 0.083 0.000 0.973 172 N CB 1.068 39.569 38.487 0.023 0.000 1.153 172 N HN 0.111 nan 8.380 nan 0.000 0.472 173 F N -2.273 117.659 119.950 -0.031 0.000 2.745 173 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 173 F C -0.939 174.859 175.800 -0.003 0.000 1.155 173 F CA -1.104 56.890 58.000 -0.010 0.000 0.937 173 F CB 1.058 40.043 39.000 -0.024 0.000 1.361 173 F HN 0.194 nan 8.300 nan 0.000 0.472 174 S N 1.391 117.151 115.700 0.100 0.000 2.568 174 S HA 0.816 5.286 4.470 0.000 0.000 0.302 174 S C -1.460 173.123 174.600 -0.030 0.000 1.082 174 S CA -0.769 57.393 58.200 -0.064 0.000 1.009 174 S CB 1.869 65.081 63.200 0.021 0.000 1.069 174 S HN 0.815 nan 8.310 nan 0.000 0.500 175 L N 1.671 122.769 121.223 -0.209 0.000 2.455 175 L HA 0.852 5.192 4.340 0.000 0.000 0.264 175 L C -1.275 175.399 176.870 -0.326 0.000 0.968 175 L CA -0.428 54.331 54.840 -0.135 0.000 0.827 175 L CB 1.548 43.617 42.059 0.015 0.000 1.317 175 L HN 0.810 nan 8.230 nan 0.000 0.407 176 A N 5.459 128.118 122.820 -0.268 0.000 2.386 176 A HA 0.856 5.176 4.320 0.000 0.000 0.311 176 A C -1.292 176.260 177.584 -0.054 0.000 1.068 176 A CA -0.528 51.357 52.037 -0.253 0.000 0.743 176 A CB 1.448 20.241 19.000 -0.345 0.000 1.258 176 A HN 0.630 nan 8.150 nan 0.000 0.429 177 I N 2.627 123.200 120.570 0.006 0.000 2.498 177 I HA 0.381 4.551 4.170 0.000 0.000 0.290 177 I C -1.082 175.100 176.117 0.109 0.000 1.032 177 I CA -0.591 60.763 61.300 0.090 0.000 1.073 177 I CB 1.905 39.956 38.000 0.084 0.000 1.251 177 I HN 0.352 nan 8.210 nan 0.000 0.426 178 I N 4.744 125.392 120.570 0.130 0.000 2.405 178 I HA 0.335 4.505 4.170 0.000 0.000 0.280 178 I C -0.439 175.726 176.117 0.082 0.000 1.027 178 I CA -0.278 61.075 61.300 0.088 0.000 1.161 178 I CB 0.939 38.975 38.000 0.059 0.000 1.300 178 I HN 0.572 nan 8.210 nan 0.000 0.463 179 D N 5.800 126.258 120.400 0.096 0.000 2.192 179 D HA 0.188 4.828 4.640 0.000 0.000 0.246 179 D C 0.989 177.310 176.300 0.034 0.000 1.042 179 D CA -0.357 53.697 54.000 0.089 0.000 0.847 179 D CB 2.348 43.241 40.800 0.156 0.000 1.186 179 D HN 0.565 nan 8.370 nan 0.000 0.461 180 K N 1.852 122.253 120.400 0.001 0.000 2.442 180 K HA -0.002 4.318 4.320 0.000 0.000 0.198 180 K C 0.306 176.913 176.600 0.012 0.000 1.042 180 K CA 0.422 56.706 56.287 -0.004 0.000 0.958 180 K CB 0.269 32.755 32.500 -0.024 0.000 0.766 180 K HN 0.168 nan 8.250 nan 0.000 0.474 184 L N 1.584 122.844 121.223 0.062 0.000 2.272 184 L HA 0.715 5.055 4.340 0.000 0.000 0.289 184 L C -0.715 176.212 176.870 0.096 0.000 1.032 184 L CA -0.404 54.486 54.840 0.083 0.000 0.810 184 L CB 1.652 43.766 42.059 0.092 0.000 1.205 184 L HN 0.496 nan 8.230 nan 0.000 0.422 185 T N 5.117 119.730 114.554 0.098 0.000 2.809 185 T HA 0.331 4.681 4.350 0.000 0.000 0.296 185 T C -0.831 173.941 174.700 0.119 0.000 1.015 185 T CA -0.134 62.024 62.100 0.096 0.000 0.954 185 T CB 0.601 69.504 68.868 0.057 0.000 0.950 185 T HN 0.314 nan 8.240 nan 0.000 0.450 186 F N 4.197 124.155 119.950 0.013 0.000 2.361 186 F HA 0.450 4.977 4.527 -0.000 0.000 0.364 186 F C 0.101 175.896 175.800 -0.008 0.000 1.117 186 F CA -1.172 56.834 58.000 0.010 0.000 1.071 186 F CB 0.718 39.724 39.000 0.010 0.000 1.188 186 F HN 0.282 nan 8.300 nan 0.000 0.464 187 K N 6.493 126.906 120.400 0.021 0.000 2.263 187 K HA 0.372 4.692 4.320 0.000 0.000 0.272 187 K C -0.559 176.064 176.600 0.039 0.000 1.033 187 K CA -0.715 55.591 56.287 0.032 0.000 0.884 187 K CB 1.732 34.187 32.500 -0.075 0.000 1.107 187 K HN 0.550 nan 8.250 nan 0.000 0.460 188 K N 1.502 121.972 120.400 0.117 0.000 2.166 188 K HA 0.238 4.558 4.320 0.000 0.000 0.245 188 K C -0.283 176.289 176.600 -0.047 0.000 0.967 188 K CA -0.779 55.561 56.287 0.088 0.000 0.863 188 K CB 1.118 33.706 32.500 0.147 0.000 1.107 188 K HN 0.574 nan 8.250 nan 0.000 0.436 189 N N 0.185 118.838 118.700 -0.078 0.000 2.754 189 N HA -0.200 4.540 4.740 0.000 0.000 0.248 189 N C -1.156 174.229 175.510 -0.209 0.000 1.093 189 N CA 0.022 53.005 53.050 -0.112 0.000 0.699 189 N CB -1.187 37.266 38.487 -0.056 0.000 1.016 189 N HN 0.199 nan 8.380 nan 0.000 0.552 190 L N 0.546 121.515 121.223 -0.423 0.000 2.466 190 L HA 0.371 4.711 4.340 0.000 0.000 0.257 190 L C 0.744 177.338 176.870 -0.461 0.000 1.189 190 L CA 0.602 55.088 54.840 -0.590 0.000 0.813 190 L CB 0.637 41.981 42.059 -1.192 0.000 1.118 190 L HN 0.194 nan 8.230 nan 0.000 0.471 191 Q N 0.017 119.694 119.800 -0.205 0.000 2.359 191 Q HA 0.445 4.785 4.340 0.000 0.000 0.274 191 Q C -1.405 174.688 176.000 0.155 0.000 1.074 191 Q CA -0.941 54.866 55.803 0.006 0.000 0.810 191 Q CB 2.776 31.498 28.738 -0.026 0.000 1.342 191 Q HN 0.277 nan 8.270 nan 0.000 0.427 192 V N 3.083 123.072 119.914 0.125 0.000 2.585 192 V HA 0.067 4.187 4.120 0.000 0.000 0.296 192 V C 0.232 176.354 176.094 0.048 0.000 1.035 192 V CA 0.565 62.898 62.300 0.056 0.000 1.084 192 V CB 0.579 32.321 31.823 -0.135 0.000 0.953 192 V HN 0.634 nan 8.190 nan 0.000 0.483 193 E N 3.171 123.410 120.200 0.066 0.000 2.423 193 E HA 0.425 4.775 4.350 0.000 0.000 0.269 193 E C -0.209 176.442 176.600 0.085 0.000 0.948 193 E CA -1.016 55.430 56.400 0.077 0.000 0.802 193 E CB 1.038 30.776 29.700 0.063 0.000 1.339 193 E HN 0.631 nan 8.360 nan 0.000 0.445 194 N N 0.320 119.082 118.700 0.103 0.000 2.738 194 N HA -0.176 4.564 4.740 0.000 0.000 0.249 194 N C -0.548 175.053 175.510 0.152 0.000 1.047 194 N CA 0.787 53.904 53.050 0.111 0.000 0.707 194 N CB -1.231 37.304 38.487 0.079 0.000 0.937 194 N HN 0.443 nan 8.380 nan 0.000 0.545 195 M N 0.440 120.174 119.600 0.223 0.000 2.249 195 M HA 0.201 4.681 4.480 0.000 0.000 0.351 195 M C 0.723 177.195 176.300 0.286 0.000 1.180 195 M CA 0.083 55.575 55.300 0.320 0.000 1.127 195 M CB 1.284 34.187 32.600 0.505 0.000 1.546 195 M HN -0.147 nan 8.290 nan 0.000 0.461 196 K N 1.887 122.392 120.400 0.174 0.000 2.263 196 K HA 0.213 4.533 4.320 0.000 0.000 0.272 196 K C -0.731 175.847 176.600 -0.036 0.000 1.033 196 K CA 0.047 56.407 56.287 0.122 0.000 0.884 196 K CB 1.255 33.808 32.500 0.087 0.000 1.107 196 K HN 0.737 nan 8.250 nan 0.000 0.460 197 W N 0.514 121.905 121.300 0.152 0.000 2.520 197 W HA 0.029 4.689 4.660 -0.000 0.000 0.272 197 W C 1.357 177.719 176.519 -0.262 0.000 0.984 197 W CA -0.234 57.046 57.345 -0.108 0.000 1.314 197 W CB 0.442 29.871 29.460 -0.052 0.000 0.945 197 W HN 0.692 nan 8.180 nan 0.000 0.596 198 D N 1.308 121.805 120.400 0.162 0.000 2.149 198 D HA -0.284 4.356 4.640 0.000 0.000 0.194 198 D C 1.930 178.245 176.300 0.024 0.000 1.001 198 D CA 2.257 56.314 54.000 0.094 0.000 0.849 198 D CB -0.247 40.637 40.800 0.139 0.000 0.939 198 D HN 0.159 nan 8.370 nan 0.000 0.449 199 F N -0.430 119.548 119.950 0.047 0.000 2.449 199 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 199 F C 1.894 177.714 175.800 0.034 0.000 1.092 199 F CA 0.574 58.586 58.000 0.019 0.000 1.446 199 F CB -1.026 37.962 39.000 -0.021 0.000 1.084 199 F HN -0.006 nan 8.300 nan 0.000 0.567 200 A N 2.116 124.568 122.820 -0.614 0.000 1.969 200 A HA -0.164 4.156 4.320 0.000 0.000 0.218 200 A C 2.424 179.932 177.584 -0.127 0.000 1.169 200 A CA 1.486 53.285 52.037 -0.396 0.000 0.635 200 A CB -0.736 18.070 19.000 -0.323 0.000 0.810 200 A HN 0.631 nan 8.150 nan 0.000 0.445 201 K N -0.452 119.903 120.400 -0.075 0.000 2.211 201 K HA -0.176 4.144 4.320 0.000 0.000 0.204 201 K C 0.534 177.132 176.600 -0.004 0.000 1.047 201 K CA 1.669 57.940 56.287 -0.026 0.000 0.935 201 K CB -0.327 32.168 32.500 -0.007 0.000 0.728 201 K HN 0.295 nan 8.250 nan 0.000 0.452 202 D N 0.944 121.353 120.400 0.015 0.000 2.323 202 D HA 0.042 4.682 4.640 0.000 0.000 0.209 202 D C 0.640 176.958 176.300 0.030 0.000 0.973 202 D CA 0.391 54.410 54.000 0.031 0.000 0.874 202 D CB 0.180 41.015 40.800 0.058 0.000 0.930 202 D HN 0.210 nan 8.370 nan 0.000 0.521 203 I N 3.123 123.710 120.570 0.028 0.000 2.452 203 I HA 0.066 4.236 4.170 0.000 0.000 0.287 203 I C 0.607 176.732 176.117 0.013 0.000 1.079 203 I CA 0.008 61.327 61.300 0.032 0.000 1.387 203 I CB 0.441 38.467 38.000 0.042 0.000 1.404 203 I HN -0.127 nan 8.210 nan 0.000 0.522 204 K N 4.868 125.271 120.400 0.006 0.000 2.502 204 K HA 0.697 5.017 4.320 0.000 0.000 0.257 204 K C -0.045 176.535 176.600 -0.033 0.000 0.938 204 K CA -0.431 55.849 56.287 -0.012 0.000 0.819 204 K CB 2.082 34.569 32.500 -0.022 0.000 1.333 204 K HN 0.723 nan 8.250 nan 0.000 0.434 205 G N 1.743 110.511 108.800 -0.054 0.000 2.697 205 G HA2 -0.336 3.624 3.960 0.000 0.000 0.240 205 G HA3 -0.336 3.624 3.960 0.000 0.000 0.240 205 G C -0.295 174.573 174.900 -0.053 0.000 1.346 205 G CA 0.529 45.535 45.100 -0.158 0.000 0.887 205 G HN 1.094 nan 8.290 nan 0.000 0.569 206 Y N -1.954 118.351 120.300 0.008 0.000 2.738 206 Y HA 0.619 5.169 4.550 0.000 0.000 0.249 206 Y C 1.310 177.214 175.900 0.008 0.000 1.157 206 Y CA 0.180 58.286 58.100 0.009 0.000 1.189 206 Y CB -0.054 38.411 38.460 0.008 0.000 1.262 206 Y HN 1.682 nan 8.280 nan 0.000 0.554 207 G N 0.634 109.408 108.800 -0.043 0.000 4.399 207 G HA2 -0.076 3.884 3.960 0.000 0.000 0.159 207 G HA3 -0.076 3.884 3.960 0.000 0.000 0.159 207 G C 0.923 175.787 174.900 -0.060 0.000 1.458 207 G CA 0.293 45.392 45.100 -0.001 0.000 0.942 207 G HN 0.348 nan 8.290 nan 0.000 0.306 208 T N -0.841 113.639 114.554 -0.123 0.000 3.001 208 T HA 0.337 4.687 4.350 0.000 0.000 0.251 208 T C 0.947 175.578 174.700 -0.116 0.000 1.040 208 T CA 0.754 62.797 62.100 -0.095 0.000 0.985 208 T CB 0.523 69.350 68.868 -0.068 0.000 1.011 208 T HN 0.391 nan 8.240 nan 0.000 0.509 209 Q N 1.291 120.980 119.800 -0.185 0.000 2.300 209 Q HA 0.164 4.504 4.340 0.000 0.000 0.280 209 Q C 0.641 176.584 176.000 -0.094 0.000 1.033 209 Q CA 0.278 55.989 55.803 -0.154 0.000 0.903 209 Q CB 0.663 29.273 28.738 -0.213 0.000 1.195 209 Q HN 0.360 nan 8.270 nan 0.000 0.386 210 K N 3.507 123.868 120.400 -0.066 0.000 2.335 210 K HA 0.176 4.496 4.320 0.000 0.000 0.195 210 K C 0.741 177.320 176.600 -0.034 0.000 1.058 210 K CA 0.243 56.505 56.287 -0.043 0.000 0.988 210 K CB 0.340 32.821 32.500 -0.032 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