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 2p24_1_B DATA FIRST_RESID -3 DATA SEQUENCE RGYGGRASDY KSAHXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRH FVVQFQPFcY FTNGTQRIRY VTRYIYNREE YLRFDSDVGE DATA SEQUENCE YRAVTELGRP DAEYYNKQXX YLERTRAELD TVcRYNYETE VPTSLRRLEQ DATA SEQUENCE PNVVISLSXX XXXXXXNTLV cSVTDFYPAK IKVRWFRNGQ EETVGVSSTQ DATA SEQUENCE LIRNGDWTFQ VLVMLEMTPR RGEVYTcHVE HPSLKSPITV EWRAQSE 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.189 176.300 -0.184 0.000 0.893 -3 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 -3 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 -2 G N 0.021 108.647 108.800 -0.290 0.000 2.591 -2 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.278 -2 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.278 -2 G C -1.168 173.427 174.900 -0.508 0.000 1.293 -2 G CA 0.556 45.399 45.100 -0.428 0.000 0.930 -2 G HN 0.483 nan 8.290 nan 0.000 0.562 -1 Y N -0.052 120.233 120.300 -0.026 0.000 2.528 -1 Y HA 0.564 5.113 4.550 -0.001 0.000 0.335 -1 Y C 1.215 177.144 175.900 0.048 0.000 1.093 -1 Y CA -0.128 57.988 58.100 0.026 0.000 1.134 -1 Y CB 1.586 40.055 38.460 0.015 0.000 1.253 -1 Y HN 0.833 nan 8.280 nan 0.000 0.478 0 G N 0.253 109.222 108.800 0.280 0.000 2.380 0 G HA2 0.427 4.387 3.960 -0.000 0.000 0.262 0 G HA3 0.427 4.387 3.960 -0.000 0.000 0.262 0 G C 0.168 175.239 174.900 0.284 0.000 1.243 0 G CA -0.242 44.978 45.100 0.201 0.000 0.865 0 G HN 0.875 nan 8.290 nan 0.000 0.513 1 G N 0.764 109.685 108.800 0.201 0.000 2.606 1 G HA2 0.468 4.428 3.960 -0.000 0.000 0.252 1 G HA3 0.468 4.428 3.960 -0.000 0.000 0.252 1 G C -0.077 174.967 174.900 0.239 0.000 1.206 1 G CA -0.676 44.570 45.100 0.243 0.000 0.861 1 G HN 0.693 nan 8.290 nan 0.000 0.561 2 R N 0.503 121.163 120.500 0.266 0.000 2.393 2 R HA 0.558 4.898 4.340 -0.000 0.000 0.315 2 R C 0.150 176.527 176.300 0.127 0.000 0.952 2 R CA -0.573 55.613 56.100 0.142 0.000 0.842 2 R CB 1.157 31.491 30.300 0.058 0.000 1.163 2 R HN 0.652 nan 8.270 nan 0.000 0.450 3 A N 2.832 125.714 122.820 0.103 0.000 2.371 3 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 3 A C -0.155 177.513 177.584 0.140 0.000 1.089 3 A CA -0.256 51.851 52.037 0.117 0.000 0.794 3 A CB 0.766 19.832 19.000 0.110 0.000 1.029 3 A HN 0.774 nan 8.150 nan 0.000 0.488 4 S N 0.718 116.534 115.700 0.195 0.000 2.549 4 S HA 0.122 4.592 4.470 -0.000 0.000 0.286 4 S C -0.076 174.720 174.600 0.326 0.000 1.314 4 S CA 0.153 58.536 58.200 0.305 0.000 1.062 4 S CB 0.275 63.715 63.200 0.401 0.000 0.865 4 S HN 0.725 nan 8.310 nan 0.000 0.498 5 D N 1.447 121.993 120.400 0.244 0.000 2.274 5 D HA 0.169 4.808 4.640 -0.000 0.000 0.239 5 D C -0.946 175.322 176.300 -0.053 0.000 1.104 5 D CA -0.406 53.649 54.000 0.091 0.000 0.840 5 D CB 0.351 41.172 40.800 0.036 0.000 1.100 5 D HN 0.375 nan 8.370 nan 0.000 0.477 6 Y N 4.683 124.672 120.300 -0.519 0.000 2.436 6 Y HA 0.236 4.786 4.550 -0.000 0.000 0.336 6 Y C -0.468 175.160 175.900 -0.454 0.000 1.049 6 Y CA -0.656 56.774 58.100 -1.116 0.000 1.294 6 Y CB 0.245 38.087 38.460 -1.031 0.000 1.179 6 Y HN 0.206 nan 8.280 nan 0.000 0.520 7 K N 3.891 124.233 120.400 -0.097 0.000 2.174 7 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 7 K C -0.074 176.301 176.600 -0.375 0.000 1.015 7 K CA -0.511 55.494 56.287 -0.469 0.000 0.933 7 K CB 1.454 33.407 32.500 -0.911 0.000 1.025 7 K HN 0.620 nan 8.250 nan 0.000 0.463 8 S N 1.069 116.509 115.700 -0.432 0.000 2.505 8 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 8 S C -0.273 174.391 174.600 0.108 0.000 1.274 8 S CA -0.616 57.507 58.200 -0.129 0.000 1.053 8 S CB 0.272 63.438 63.200 -0.057 0.000 0.919 8 S HN 0.579 nan 8.310 nan 0.000 0.490 9 A N 4.700 127.627 122.820 0.178 0.000 2.371 9 A HA 0.334 4.654 4.320 -0.000 0.000 0.257 9 A C 0.475 178.088 177.584 0.048 0.000 1.089 9 A CA -0.335 51.865 52.037 0.273 0.000 0.794 9 A CB 0.091 19.224 19.000 0.221 0.000 1.029 9 A HN 0.968 nan 8.150 nan 0.000 0.488 106 H N 2.456 121.167 119.070 -0.599 0.000 2.538 106 H HA 0.587 5.143 4.556 -0.000 0.000 0.353 106 H C -1.015 173.894 175.328 -0.698 0.000 1.109 106 H CA -0.609 55.191 56.048 -0.413 0.000 1.192 106 H CB 1.670 31.308 29.762 -0.206 0.000 1.555 106 H HN 0.223 nan 8.280 nan 0.000 0.518 107 F N 1.179 121.209 119.950 0.135 0.000 2.576 107 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 107 F C -0.803 175.020 175.800 0.038 0.000 1.078 107 F CA -1.006 57.031 58.000 0.061 0.000 0.921 107 F CB 1.855 40.939 39.000 0.141 0.000 1.232 107 F HN 0.196 nan 8.300 nan 0.000 0.459 108 V N 2.464 122.444 119.914 0.110 0.000 2.808 108 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 108 V C -0.798 175.361 176.094 0.107 0.000 1.099 108 V CA -1.005 61.344 62.300 0.082 0.000 0.920 108 V CB 2.031 33.855 31.823 0.001 0.000 1.014 108 V HN 0.687 nan 8.190 nan 0.000 0.425 109 V N 2.017 122.061 119.914 0.217 0.000 2.732 109 V HA 0.788 4.907 4.120 -0.000 0.000 0.310 109 V C -0.678 175.527 176.094 0.184 0.000 1.053 109 V CA -0.586 61.884 62.300 0.284 0.000 0.957 109 V CB 1.730 33.815 31.823 0.438 0.000 1.018 109 V HN 0.950 nan 8.190 nan 0.000 0.452 110 Q N 2.388 122.280 119.800 0.152 0.000 2.375 110 Q HA 0.590 4.930 4.340 -0.000 0.000 0.271 110 Q C -1.688 174.275 176.000 -0.061 0.000 1.074 110 Q CA -0.453 55.369 55.803 0.031 0.000 0.808 110 Q CB 3.121 31.860 28.738 0.001 0.000 1.327 110 Q HN 0.815 nan 8.270 nan 0.000 0.441 111 F N 2.133 121.781 119.950 -0.503 0.000 2.444 111 F HA 0.342 4.870 4.527 0.000 0.000 0.342 111 F C -0.923 174.591 175.800 -0.476 0.000 1.121 111 F CA -0.378 57.153 58.000 -0.781 0.000 0.997 111 F CB 1.280 39.316 39.000 -1.606 0.000 1.130 111 F HN 0.405 nan 8.300 nan 0.000 0.454 112 Q N 8.502 127.781 119.800 -0.868 0.000 2.394 112 Q HA 0.354 4.694 4.340 -0.000 0.000 0.261 112 Q C -2.711 172.739 176.000 -0.917 0.000 1.023 112 Q CA -2.060 53.289 55.803 -0.756 0.000 0.720 112 Q CB 2.240 30.859 28.738 -0.199 0.000 1.241 112 Q HN 0.379 nan 8.270 nan 0.000 0.483 113 P HA 0.420 nan 4.420 nan 0.000 0.290 113 P C -1.089 175.704 177.300 -0.844 0.000 1.275 113 P CA -0.485 62.157 63.100 -0.765 0.000 0.841 113 P CB 0.860 32.248 31.700 -0.520 0.000 1.042 114 F N 0.724 120.519 119.950 -0.258 0.000 2.573 114 F HA 0.288 4.815 4.527 0.000 0.000 0.316 114 F C -0.311 175.315 175.800 -0.289 0.000 1.148 114 F CA -0.425 57.364 58.000 -0.351 0.000 0.940 114 F CB 1.365 40.084 39.000 -0.468 0.000 1.214 114 F HN 0.200 nan 8.300 nan 0.000 0.448 115 c N 3.501 121.968 118.600 -0.223 0.000 2.251 115 c HA 0.502 5.072 4.570 -0.000 0.000 0.323 115 c C -0.746 172.877 174.090 -0.779 0.000 1.241 115 c CA -1.072 55.015 56.329 -0.404 0.000 1.601 115 c CB -0.945 41.325 42.510 -0.400 0.000 2.251 115 c HN 0.594 nan 8.230 nan 0.000 0.488 116 Y N 2.386 122.456 120.300 -0.383 0.000 2.353 116 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 116 Y C 0.015 175.727 175.900 -0.314 0.000 0.972 116 Y CA -0.534 57.427 58.100 -0.231 0.000 1.157 116 Y CB 0.353 38.767 38.460 -0.077 0.000 1.157 116 Y HN 0.543 nan 8.280 nan 0.000 0.495 117 F N 1.638 121.694 119.950 0.177 0.000 2.411 117 F HA 0.510 5.037 4.527 -0.001 0.000 0.352 117 F C 0.197 176.031 175.800 0.057 0.000 1.123 117 F CA -0.815 57.215 58.000 0.050 0.000 1.044 117 F CB 1.607 40.595 39.000 -0.019 0.000 1.135 117 F HN 0.263 nan 8.300 nan 0.000 0.461 118 T N 3.498 118.160 114.554 0.181 0.000 2.807 118 T HA 0.237 4.586 4.350 -0.000 0.000 0.279 118 T C -0.074 174.671 174.700 0.074 0.000 0.993 118 T CA -0.899 61.271 62.100 0.116 0.000 0.970 118 T CB 0.973 69.886 68.868 0.076 0.000 0.950 118 T HN 0.715 nan 8.240 nan 0.000 0.441 119 N N 2.370 121.111 118.700 0.068 0.000 2.642 119 N HA -0.252 4.488 4.740 -0.000 0.000 0.269 119 N C 0.817 176.335 175.510 0.013 0.000 1.073 119 N CA 0.947 54.024 53.050 0.044 0.000 0.748 119 N CB -0.818 37.687 38.487 0.031 0.000 0.894 119 N HN 1.297 nan 8.380 nan 0.000 0.548 120 G N 1.174 109.974 108.800 0.001 0.000 2.556 120 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.283 120 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.283 120 G C 0.562 175.226 174.900 -0.393 0.000 1.177 120 G CA 1.187 46.194 45.100 -0.155 0.000 0.978 120 G HN 1.087 nan 8.290 nan 0.000 0.554 121 T N -2.263 112.078 114.554 -0.356 0.000 3.244 121 T HA 0.568 4.918 4.350 -0.000 0.000 0.254 121 T C 2.106 176.784 174.700 -0.036 0.000 1.024 121 T CA 1.499 63.485 62.100 -0.191 0.000 0.920 121 T CB 0.412 69.177 68.868 -0.172 0.000 1.042 121 T HN 1.592 nan 8.240 nan 0.000 0.572 122 Q N 1.445 121.230 119.800 -0.025 0.000 2.050 122 Q HA 0.207 4.547 4.340 -0.000 0.000 0.202 122 Q C 1.694 177.706 176.000 0.020 0.000 0.980 122 Q CA 1.652 57.458 55.803 0.005 0.000 0.840 122 Q CB -0.918 27.825 28.738 0.008 0.000 0.898 122 Q HN 1.006 nan 8.270 nan 0.000 0.424 123 R N -0.188 120.330 120.500 0.031 0.000 2.480 123 R HA 0.743 5.082 4.340 -0.000 0.000 0.306 123 R C -0.893 175.437 176.300 0.050 0.000 0.958 123 R CA -0.334 55.788 56.100 0.037 0.000 0.861 123 R CB 0.459 30.778 30.300 0.032 0.000 1.171 123 R HN 0.568 nan 8.270 nan 0.000 0.445 124 I N 1.870 122.463 120.570 0.038 0.000 2.498 124 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 124 I C -0.004 176.134 176.117 0.035 0.000 1.032 124 I CA -1.098 60.203 61.300 0.001 0.000 1.073 124 I CB 2.436 40.432 38.000 -0.007 0.000 1.251 124 I HN 0.671 nan 8.210 nan 0.000 0.426 125 R N 5.596 126.132 120.500 0.059 0.000 2.494 125 R HA 0.470 4.810 4.340 -0.000 0.000 0.305 125 R C -1.976 174.477 176.300 0.254 0.000 0.959 125 R CA -0.563 55.619 56.100 0.137 0.000 0.864 125 R CB 1.740 32.099 30.300 0.098 0.000 1.159 125 R HN 0.657 nan 8.270 nan 0.000 0.446 126 Y N 4.180 124.547 120.300 0.112 0.000 2.376 126 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 126 Y C -1.580 174.453 175.900 0.221 0.000 0.965 126 Y CA -0.827 57.358 58.100 0.143 0.000 1.078 126 Y CB 1.786 40.337 38.460 0.152 0.000 1.193 126 Y HN 0.285 nan 8.280 nan 0.000 0.452 127 V N 4.729 124.516 119.914 -0.211 0.000 2.668 127 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 127 V C -0.722 175.235 176.094 -0.229 0.000 1.071 127 V CA -0.708 61.508 62.300 -0.141 0.000 0.894 127 V CB 2.117 33.977 31.823 0.061 0.000 1.008 127 V HN 0.855 nan 8.190 nan 0.000 0.425 128 T N 2.166 116.625 114.554 -0.159 0.000 2.829 128 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 128 T C -0.547 174.201 174.700 0.079 0.000 0.999 128 T CA -0.924 61.115 62.100 -0.102 0.000 0.983 128 T CB 1.653 70.578 68.868 0.094 0.000 0.968 128 T HN 0.591 nan 8.240 nan 0.000 0.446 129 R N 2.005 122.459 120.500 -0.076 0.000 2.439 129 R HA 0.401 4.740 4.340 -0.000 0.000 0.310 129 R C -1.415 174.831 176.300 -0.090 0.000 0.955 129 R CA -0.791 55.317 56.100 0.012 0.000 0.853 129 R CB 1.471 31.777 30.300 0.011 0.000 1.171 129 R HN 0.612 nan 8.270 nan 0.000 0.449 130 Y N 3.157 123.418 120.300 -0.066 0.000 2.335 130 Y HA 0.441 4.991 4.550 -0.001 0.000 0.339 130 Y C 0.216 175.797 175.900 -0.532 0.000 0.987 130 Y CA -0.509 57.474 58.100 -0.195 0.000 1.140 130 Y CB 1.093 39.364 38.460 -0.315 0.000 1.173 130 Y HN 0.376 nan 8.280 nan 0.000 0.486 131 I N 3.853 124.393 120.570 -0.050 0.000 2.582 131 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 131 I C -1.438 174.960 176.117 0.468 0.000 1.066 131 I CA -1.058 60.323 61.300 0.134 0.000 1.053 131 I CB 2.087 40.136 38.000 0.081 0.000 1.241 131 I HN 0.452 nan 8.210 nan 0.000 0.421 132 Y N 6.286 126.871 120.300 0.475 0.000 2.376 132 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 132 Y C 0.759 176.811 175.900 0.254 0.000 0.965 132 Y CA -0.684 57.654 58.100 0.396 0.000 1.078 132 Y CB 1.059 39.723 38.460 0.340 0.000 1.193 132 Y HN 0.837 nan 8.280 nan 0.000 0.452 133 N N 2.513 120.898 118.700 -0.526 0.000 1.742 133 N HA -0.422 4.318 4.740 -0.000 0.000 0.145 133 N C 0.061 175.531 175.510 -0.066 0.000 0.356 133 N CA 2.654 55.530 53.050 -0.290 0.000 1.291 133 N CB -0.540 37.738 38.487 -0.349 0.000 1.350 133 N HN 0.768 nan 8.380 nan 0.000 0.415 134 R N 0.937 121.429 120.500 -0.014 0.000 2.596 134 R HA 0.264 4.604 4.340 -0.000 0.000 0.369 134 R C -0.719 175.626 176.300 0.075 0.000 1.042 134 R CA -0.125 55.993 56.100 0.030 0.000 1.120 134 R CB 0.592 30.902 30.300 0.017 0.000 1.353 134 R HN 0.372 nan 8.270 nan 0.000 0.564 135 E N 2.925 123.206 120.200 0.134 0.000 2.105 135 E HA 0.004 4.353 4.350 -0.000 0.000 0.285 135 E C -0.745 175.995 176.600 0.235 0.000 1.055 135 E CA -0.219 56.297 56.400 0.193 0.000 0.843 135 E CB 0.717 30.577 29.700 0.265 0.000 1.067 135 E HN 0.122 nan 8.360 nan 0.000 0.398 136 E N 4.919 125.200 120.200 0.135 0.000 2.220 136 E HA -0.080 4.270 4.350 -0.000 0.000 0.272 136 E C -0.186 176.493 176.600 0.132 0.000 1.099 136 E CA -0.009 56.436 56.400 0.075 0.000 0.907 136 E CB 0.310 30.028 29.700 0.029 0.000 1.022 136 E HN 0.687 nan 8.360 nan 0.000 0.428 137 Y N 3.581 123.983 120.300 0.169 0.000 2.524 137 Y HA 0.322 4.872 4.550 -0.001 0.000 0.270 137 Y C -0.216 175.748 175.900 0.107 0.000 1.094 137 Y CA -0.683 57.495 58.100 0.131 0.000 1.276 137 Y CB 0.533 39.076 38.460 0.138 0.000 1.130 137 Y HN 0.350 nan 8.280 nan 0.000 0.536 138 L N 1.392 122.539 121.223 -0.127 0.000 2.445 138 L HA 0.610 4.950 4.340 -0.000 0.000 0.262 138 L C -1.115 175.795 176.870 0.068 0.000 0.974 138 L CA -1.196 53.639 54.840 -0.009 0.000 0.822 138 L CB 2.335 44.337 42.059 -0.095 0.000 1.339 138 L HN 0.231 nan 8.230 nan 0.000 0.409 139 R N 3.545 124.115 120.500 0.117 0.000 2.651 139 R HA 0.477 4.817 4.340 -0.000 0.000 0.278 139 R C -2.102 174.227 176.300 0.049 0.000 1.010 139 R CA -0.610 55.564 56.100 0.123 0.000 0.896 139 R CB 1.572 31.888 30.300 0.027 0.000 1.211 139 R HN 0.618 nan 8.270 nan 0.000 0.456 140 F N 3.193 123.024 119.950 -0.199 0.000 2.421 140 F HA 0.439 4.966 4.527 0.001 0.000 0.337 140 F C -0.949 174.704 175.800 -0.244 0.000 1.105 140 F CA -0.339 57.396 58.000 -0.442 0.000 1.049 140 F CB 1.483 39.985 39.000 -0.831 0.000 1.139 140 F HN 0.463 nan 8.300 nan 0.000 0.479 141 D N 2.996 122.724 120.400 -1.120 0.000 2.855 141 D HA 0.128 4.768 4.640 -0.000 0.000 0.241 141 D C 0.422 176.161 176.300 -0.936 0.000 1.277 141 D CA -0.075 53.492 54.000 -0.722 0.000 0.918 141 D CB 2.119 42.697 40.800 -0.371 0.000 1.462 141 D HN 0.579 nan 8.370 nan 0.000 0.559 142 S N 2.573 117.989 115.700 -0.473 0.000 2.442 142 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 142 S C 1.012 175.537 174.600 -0.125 0.000 1.007 142 S CA 0.899 59.010 58.200 -0.148 0.000 0.965 142 S CB 0.086 63.444 63.200 0.263 0.000 0.773 142 S HN 0.375 nan 8.310 nan 0.000 0.504 143 D N 0.705 121.017 120.400 -0.147 0.000 2.317 143 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 143 D C 1.735 177.963 176.300 -0.120 0.000 0.966 143 D CA 0.377 54.317 54.000 -0.100 0.000 0.876 143 D CB 0.171 40.916 40.800 -0.092 0.000 0.927 143 D HN 0.382 nan 8.370 nan 0.000 0.519 144 V N -0.964 118.830 119.914 -0.200 0.000 2.795 144 V HA 0.235 4.355 4.120 -0.000 0.000 0.243 144 V C 1.855 177.858 176.094 -0.151 0.000 1.069 144 V CA 1.094 63.291 62.300 -0.172 0.000 1.089 144 V CB 0.265 31.969 31.823 -0.199 0.000 0.756 144 V HN 0.323 nan 8.190 nan 0.000 0.471 145 G N 1.123 109.771 108.800 -0.252 0.000 2.176 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 145 G C 0.088 175.034 174.900 0.076 0.000 0.986 145 G CA 0.392 45.457 45.100 -0.059 0.000 0.643 145 G HN 0.718 nan 8.290 nan 0.000 0.522 146 E N -1.352 118.792 120.200 -0.093 0.000 2.447 146 E HA 0.602 4.952 4.350 -0.000 0.000 0.279 146 E C -0.905 175.769 176.600 0.123 0.000 1.053 146 E CA -1.423 55.106 56.400 0.215 0.000 0.840 146 E CB 0.651 30.481 29.700 0.215 0.000 1.409 146 E HN 0.156 nan 8.360 nan 0.000 0.461 147 Y N 0.515 120.997 120.300 0.304 0.000 2.411 147 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 147 Y C 0.488 176.439 175.900 0.085 0.000 1.186 147 Y CA -0.081 58.147 58.100 0.213 0.000 1.381 147 Y CB 0.735 39.336 38.460 0.236 0.000 1.273 147 Y HN 0.121 nan 8.280 nan 0.000 0.546 148 R N 1.581 122.186 120.500 0.176 0.000 2.686 148 R HA 0.580 4.920 4.340 -0.000 0.000 0.283 148 R C -0.959 175.398 176.300 0.095 0.000 0.978 148 R CA -1.293 54.868 56.100 0.102 0.000 0.897 148 R CB 1.808 32.129 30.300 0.035 0.000 1.192 148 R HN 0.740 nan 8.270 nan 0.000 0.457 149 A N 1.969 124.840 122.820 0.085 0.000 2.450 149 A HA 0.285 4.605 4.320 -0.000 0.000 0.255 149 A C 0.979 178.609 177.584 0.077 0.000 1.096 149 A CA -0.311 51.779 52.037 0.090 0.000 0.778 149 A CB 0.453 19.501 19.000 0.081 0.000 1.031 149 A HN 0.487 nan 8.150 nan 0.000 0.494 150 V N 2.135 122.104 119.914 0.092 0.000 2.949 150 V HA 0.050 4.170 4.120 -0.000 0.000 0.245 150 V C 1.473 177.616 176.094 0.081 0.000 1.086 150 V CA 1.997 64.339 62.300 0.070 0.000 1.097 150 V CB -0.468 31.392 31.823 0.061 0.000 0.762 150 V HN 1.090 nan 8.190 nan 0.000 0.470 151 T N -4.120 110.504 114.554 0.117 0.000 2.693 151 T HA 0.355 4.705 4.350 -0.000 0.000 0.278 151 T C 0.553 175.310 174.700 0.095 0.000 0.994 151 T CA -0.498 61.666 62.100 0.106 0.000 1.033 151 T CB 1.892 70.840 68.868 0.133 0.000 1.342 151 T HN -0.063 nan 8.240 nan 0.000 0.538 152 E N -0.271 119.970 120.200 0.069 0.000 2.285 152 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 152 E C 1.765 178.375 176.600 0.017 0.000 0.997 152 E CA 0.291 56.714 56.400 0.039 0.000 0.845 152 E CB -0.250 29.465 29.700 0.024 0.000 0.782 152 E HN 0.496 nan 8.360 nan 0.000 0.491 153 L N 0.293 121.529 121.223 0.022 0.000 2.275 153 L HA 0.017 4.356 4.340 -0.000 0.000 0.215 153 L C 1.828 178.630 176.870 -0.115 0.000 1.119 153 L CA 1.519 56.312 54.840 -0.078 0.000 0.790 153 L CB -0.266 41.740 42.059 -0.088 0.000 0.919 153 L HN 0.077 nan 8.230 nan 0.000 0.443 154 G N -2.309 106.535 108.800 0.075 0.000 3.088 154 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 154 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 154 G C 1.708 176.649 174.900 0.069 0.000 1.159 154 G CA 0.487 45.688 45.100 0.168 0.000 0.760 154 G HN 0.407 nan 8.290 nan 0.000 0.550 155 R N 1.511 122.032 120.500 0.035 0.000 2.091 155 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 155 R C 0.745 177.053 176.300 0.013 0.000 1.136 155 R CA 1.836 57.951 56.100 0.025 0.000 0.959 155 R CB -2.347 27.961 30.300 0.014 0.000 0.856 155 R HN 0.421 nan 8.270 nan 0.000 0.437 156 P HA 0.001 nan 4.420 nan 0.000 0.231 156 P C -0.172 177.138 177.300 0.017 0.000 1.158 156 P CA 0.918 64.005 63.100 -0.021 0.000 0.763 156 P CB 0.333 31.997 31.700 -0.059 0.000 0.805 157 D N -1.548 118.878 120.400 0.044 0.000 2.514 157 D HA 0.134 4.773 4.640 -0.000 0.000 0.249 157 D C 1.955 178.339 176.300 0.139 0.000 1.036 157 D CA 0.586 54.650 54.000 0.105 0.000 0.911 157 D CB -0.554 40.175 40.800 -0.119 0.000 1.145 157 D HN -0.060 nan 8.370 nan 0.000 0.495 158 A N 1.069 123.926 122.820 0.062 0.000 1.978 158 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 158 A C 2.022 179.688 177.584 0.136 0.000 1.170 158 A CA 1.695 53.784 52.037 0.088 0.000 0.636 158 A CB -0.406 18.652 19.000 0.096 0.000 0.810 158 A HN 0.234 nan 8.150 nan 0.000 0.448 159 E N -1.809 118.468 120.200 0.127 0.000 2.051 159 E HA -0.174 4.176 4.350 -0.000 0.000 0.189 159 E C 1.827 178.495 176.600 0.113 0.000 0.979 159 E CA 0.933 57.397 56.400 0.106 0.000 0.803 159 E CB -0.303 29.444 29.700 0.077 0.000 0.761 159 E HN 0.686 nan 8.360 nan 0.000 0.451 160 Y N -0.165 120.152 120.300 0.028 0.000 2.274 160 Y HA -0.261 4.289 4.550 -0.000 0.000 0.290 160 Y C 1.526 177.344 175.900 -0.137 0.000 1.145 160 Y CA 1.773 59.853 58.100 -0.033 0.000 1.203 160 Y CB -0.199 38.277 38.460 0.026 0.000 0.984 160 Y HN 0.155 nan 8.280 nan 0.000 0.533 161 Y N -0.149 120.041 120.300 -0.183 0.000 2.206 161 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 161 Y C 2.425 178.090 175.900 -0.392 0.000 1.123 161 Y CA 1.182 59.050 58.100 -0.386 0.000 1.142 161 Y CB -0.307 37.763 38.460 -0.649 0.000 1.006 161 Y HN 0.096 nan 8.280 nan 0.000 0.518 162 N N 0.336 119.032 118.700 -0.008 0.000 2.223 162 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 162 N C 2.028 177.528 175.510 -0.016 0.000 1.016 162 N CA 1.774 54.882 53.050 0.097 0.000 0.863 162 N CB -0.255 38.331 38.487 0.164 0.000 0.983 162 N HN 0.425 nan 8.380 nan 0.000 0.429 163 K N 0.744 121.066 120.400 -0.130 0.000 2.076 163 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 163 K C 1.593 177.990 176.600 -0.337 0.000 1.051 163 K CA 0.900 57.072 56.287 -0.191 0.000 0.949 163 K CB -0.337 32.049 32.500 -0.189 0.000 0.726 163 K HN 0.090 nan 8.250 nan 0.000 0.443 168 L N 1.341 122.673 121.223 0.182 0.000 2.017 168 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 168 L C 2.090 179.054 176.870 0.157 0.000 1.073 168 L CA 2.150 57.153 54.840 0.271 0.000 0.745 168 L CB -0.173 42.050 42.059 0.272 0.000 0.894 168 L HN 0.065 nan 8.230 nan 0.000 0.432 169 E N -0.330 119.930 120.200 0.101 0.000 2.072 169 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 169 E C 2.401 179.031 176.600 0.050 0.000 0.985 169 E CA 0.869 57.312 56.400 0.071 0.000 0.801 169 E CB -0.322 29.405 29.700 0.046 0.000 0.750 169 E HN 0.421 nan 8.360 nan 0.000 0.452 170 R N 0.110 120.643 120.500 0.055 0.000 2.083 170 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 170 R C 2.333 178.647 176.300 0.024 0.000 1.137 170 R CA 1.868 57.993 56.100 0.042 0.000 0.951 170 R CB -0.533 29.802 30.300 0.059 0.000 0.851 170 R HN 0.197 nan 8.270 nan 0.000 0.434 171 T N 0.275 114.845 114.554 0.026 0.000 2.652 171 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 171 T C 1.847 176.403 174.700 -0.239 0.000 1.039 171 T CA 1.320 63.360 62.100 -0.100 0.000 1.153 171 T CB -0.223 68.533 68.868 -0.186 0.000 0.863 171 T HN 0.296 nan 8.240 nan 0.000 0.428 172 R N 0.633 121.019 120.500 -0.190 0.000 2.105 172 R HA -0.055 4.285 4.340 -0.000 0.000 0.239 172 R C 2.650 178.970 176.300 0.035 0.000 1.135 172 R CA 1.372 57.470 56.100 -0.004 0.000 0.967 172 R CB -0.405 29.972 30.300 0.128 0.000 0.861 172 R HN 0.406 nan 8.270 nan 0.000 0.442 173 A N 0.602 123.423 122.820 0.002 0.000 2.014 173 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 173 A C 1.697 179.245 177.584 -0.060 0.000 1.163 173 A CA 1.012 53.044 52.037 -0.008 0.000 0.652 173 A CB -0.236 18.762 19.000 -0.004 0.000 0.808 173 A HN 0.345 nan 8.150 nan 0.000 0.449 174 E N -0.418 119.719 120.200 -0.104 0.000 2.219 174 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 174 E C 1.802 178.126 176.600 -0.460 0.000 0.998 174 E CA 1.076 57.327 56.400 -0.247 0.000 0.818 174 E CB -0.355 29.212 29.700 -0.221 0.000 0.741 174 E HN 0.695 nan 8.360 nan 0.000 0.477 175 L N 0.934 121.935 121.223 -0.370 0.000 2.129 175 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 175 L C 1.510 178.312 176.870 -0.114 0.000 1.087 175 L CA 1.620 56.303 54.840 -0.261 0.000 0.757 175 L CB 0.053 42.114 42.059 0.004 0.000 0.896 175 L HN 0.073 nan 8.230 nan 0.000 0.434 176 D N -1.688 118.676 120.400 -0.060 0.000 2.338 176 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 176 D C 2.107 178.422 176.300 0.026 0.000 0.967 176 D CA 1.633 55.637 54.000 0.006 0.000 0.896 176 D CB -0.017 40.792 40.800 0.016 0.000 1.028 176 D HN 0.461 nan 8.370 nan 0.000 0.493 177 T N -1.250 113.287 114.554 -0.027 0.000 3.055 177 T HA 0.044 4.394 4.350 -0.000 0.000 0.265 177 T C 1.942 176.644 174.700 0.004 0.000 1.111 177 T CA 0.534 62.607 62.100 -0.045 0.000 1.118 177 T CB 0.032 68.845 68.868 -0.092 0.000 0.909 177 T HN -0.091 nan 8.240 nan 0.000 0.501 178 V N 0.109 120.018 119.914 -0.009 0.000 2.735 178 V HA 0.064 4.184 4.120 -0.000 0.000 0.234 178 V C 2.929 179.097 176.094 0.123 0.000 1.121 178 V CA 0.533 62.860 62.300 0.045 0.000 1.160 178 V CB -0.557 31.232 31.823 -0.056 0.000 0.908 178 V HN 0.530 nan 8.190 nan 0.000 0.495 179 c N 0.498 119.110 118.600 0.021 0.000 2.455 179 c HA -0.123 4.447 4.570 -0.000 0.000 0.281 179 c C 2.838 177.186 174.090 0.431 0.000 1.237 179 c CA 1.580 58.045 56.329 0.227 0.000 1.726 179 c CB -1.061 41.434 42.510 -0.024 0.000 2.068 179 c HN 0.549 nan 8.230 nan 0.000 0.466 180 R N -0.482 120.179 120.500 0.268 0.000 2.073 180 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 180 R C 2.334 178.751 176.300 0.196 0.000 1.134 180 R CA 1.930 58.166 56.100 0.227 0.000 0.952 180 R CB -0.648 29.731 30.300 0.132 0.000 0.850 180 R HN 0.679 nan 8.270 nan 0.000 0.433 181 Y N 1.726 122.067 120.300 0.069 0.000 2.114 181 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 181 Y C 1.941 177.865 175.900 0.040 0.000 1.143 181 Y CA 2.010 60.122 58.100 0.019 0.000 1.135 181 Y CB -0.444 38.010 38.460 -0.010 0.000 0.980 181 Y HN 0.144 nan 8.280 nan 0.000 0.499 182 N N -0.393 118.325 118.700 0.031 0.000 2.120 182 N HA -0.264 4.475 4.740 -0.000 0.000 0.188 182 N C 1.639 177.092 175.510 -0.096 0.000 1.024 182 N CA 1.649 54.662 53.050 -0.061 0.000 0.852 182 N CB -1.047 37.522 38.487 0.137 0.000 1.003 182 N HN 0.567 nan 8.380 nan 0.000 0.424 183 Y N 2.638 122.849 120.300 -0.149 0.000 2.751 183 Y HA -0.167 4.382 4.550 -0.001 0.000 0.310 183 Y C 0.951 176.704 175.900 -0.245 0.000 1.176 183 Y CA 0.455 58.366 58.100 -0.316 0.000 1.360 183 Y CB -0.091 37.997 38.460 -0.620 0.000 0.999 183 Y HN -0.051 nan 8.280 nan 0.000 0.532 184 E N -0.760 119.263 120.200 -0.294 0.000 2.691 184 E HA -0.389 3.961 4.350 -0.000 0.000 0.273 184 E C 1.852 178.382 176.600 -0.116 0.000 1.258 184 E CA 2.182 58.389 56.400 -0.322 0.000 1.072 184 E CB -1.196 28.004 29.700 -0.834 0.000 0.873 184 E HN 0.716 nan 8.360 nan 0.000 0.400 185 T N -4.248 110.192 114.554 -0.191 0.000 3.028 185 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 185 T C 1.453 176.062 174.700 -0.150 0.000 0.979 185 T CA 0.085 62.111 62.100 -0.123 0.000 1.004 185 T CB 0.352 69.160 68.868 -0.100 0.000 1.120 185 T HN -0.106 nan 8.240 nan 0.000 0.482 186 E N 1.542 121.601 120.200 -0.235 0.000 2.076 186 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 186 E C 2.444 178.871 176.600 -0.288 0.000 0.979 186 E CA 0.647 56.871 56.400 -0.292 0.000 0.807 186 E CB -0.697 28.688 29.700 -0.525 0.000 0.761 186 E HN 0.347 nan 8.360 nan 0.000 0.454 187 V N 2.630 122.360 119.914 -0.307 0.000 2.250 187 V HA -0.212 3.907 4.120 -0.000 0.000 0.250 187 V C -0.655 175.369 176.094 -0.118 0.000 1.060 187 V CA 2.400 64.581 62.300 -0.199 0.000 1.030 187 V CB -1.579 30.169 31.823 -0.124 0.000 0.643 187 V HN 0.240 nan 8.190 nan 0.000 0.445 188 P HA -0.010 nan 4.420 nan 0.000 0.245 188 P C 0.859 178.100 177.300 -0.097 0.000 1.212 188 P CA 1.669 64.722 63.100 -0.078 0.000 0.774 188 P CB 0.027 31.688 31.700 -0.064 0.000 0.999 189 T N -4.652 109.830 114.554 -0.120 0.000 3.364 189 T HA 0.128 4.478 4.350 -0.000 0.000 0.179 189 T C 1.925 176.542 174.700 -0.139 0.000 0.939 189 T CA 0.446 62.453 62.100 -0.154 0.000 1.094 189 T CB -0.804 67.950 68.868 -0.190 0.000 1.532 189 T HN -0.203 nan 8.240 nan 0.000 0.346 190 S N 2.104 117.739 115.700 -0.108 0.000 2.365 190 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 190 S C 1.998 176.674 174.600 0.126 0.000 1.039 190 S CA 1.713 59.949 58.200 0.061 0.000 1.033 190 S CB -0.834 62.481 63.200 0.192 0.000 0.887 190 S HN 0.415 nan 8.310 nan 0.000 0.447 191 L N 0.656 121.881 121.223 0.004 0.000 2.395 191 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 191 L C 2.885 179.783 176.870 0.046 0.000 1.130 191 L CA 0.896 55.746 54.840 0.016 0.000 0.826 191 L CB -0.542 41.446 42.059 -0.120 0.000 0.941 191 L HN 0.337 nan 8.230 nan 0.000 0.451 192 R N 0.673 121.184 120.500 0.019 0.000 2.254 192 R HA 0.082 4.421 4.340 -0.000 0.000 0.195 192 R C 1.378 177.713 176.300 0.059 0.000 0.957 192 R CA -0.085 56.029 56.100 0.024 0.000 1.024 192 R CB -0.489 29.801 30.300 -0.018 0.000 0.952 192 R HN 0.244 nan 8.270 nan 0.000 0.484 193 R N 0.931 121.476 120.500 0.075 0.000 2.480 193 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 193 R C -1.034 175.416 176.300 0.250 0.000 0.985 193 R CA 0.380 56.524 56.100 0.074 0.000 1.051 193 R CB -0.165 30.070 30.300 -0.108 0.000 0.935 193 R HN 0.362 nan 8.270 nan 0.000 0.410 194 L N 4.853 126.193 121.223 0.195 0.000 2.446 194 L HA 0.346 4.685 4.340 -0.000 0.000 0.268 194 L C -0.907 176.106 176.870 0.238 0.000 0.975 194 L CA -0.640 54.361 54.840 0.270 0.000 0.848 194 L CB 1.961 44.131 42.059 0.185 0.000 1.225 194 L HN 0.631 nan 8.230 nan 0.000 0.410 195 E N 3.481 123.874 120.200 0.323 0.000 2.176 195 E HA 0.338 4.688 4.350 -0.000 0.000 0.267 195 E C -0.995 175.711 176.600 0.176 0.000 0.893 195 E CA -0.620 55.908 56.400 0.213 0.000 0.761 195 E CB 2.465 32.285 29.700 0.200 0.000 1.133 195 E HN 0.481 nan 8.360 nan 0.000 0.409 196 Q N 3.209 123.073 119.800 0.106 0.000 2.286 196 Q HA 0.263 4.603 4.340 -0.000 0.000 0.257 196 Q C -2.045 173.961 176.000 0.010 0.000 0.941 196 Q CA -1.741 54.089 55.803 0.045 0.000 0.912 196 Q CB 0.671 29.440 28.738 0.052 0.000 1.192 196 Q HN 0.178 nan 8.270 nan 0.000 0.410 197 P HA -0.069 nan 4.420 nan 0.000 0.271 197 P C -0.879 176.431 177.300 0.015 0.000 1.218 197 P CA -0.143 62.958 63.100 0.002 0.000 0.780 197 P CB 0.623 32.225 31.700 -0.164 0.000 0.901 198 N N 1.733 120.466 118.700 0.054 0.000 2.434 198 N HA 0.231 4.971 4.740 -0.000 0.000 0.272 198 N C -1.233 174.294 175.510 0.027 0.000 1.040 198 N CA -0.290 52.781 53.050 0.035 0.000 0.956 198 N CB 0.782 39.297 38.487 0.047 0.000 1.108 198 N HN 0.060 nan 8.380 nan 0.000 0.481 199 V N 3.865 123.779 119.914 0.001 0.000 2.378 199 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 199 V C -0.143 175.951 176.094 -0.000 0.000 1.016 199 V CA -0.691 61.597 62.300 -0.019 0.000 0.840 199 V CB 1.551 33.338 31.823 -0.060 0.000 0.994 199 V HN 0.315 nan 8.190 nan 0.000 0.431 200 V N 6.227 126.150 119.914 0.014 0.000 2.686 200 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 200 V C -0.460 175.674 176.094 0.068 0.000 1.065 200 V CA -0.468 61.860 62.300 0.048 0.000 0.894 200 V CB 2.339 34.196 31.823 0.055 0.000 1.004 200 V HN 0.699 nan 8.190 nan 0.000 0.424 201 I N 4.031 124.675 120.570 0.124 0.000 2.377 201 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 201 I C 0.238 176.463 176.117 0.180 0.000 0.987 201 I CA 0.053 61.464 61.300 0.184 0.000 1.185 201 I CB 2.007 40.193 38.000 0.309 0.000 1.341 201 I HN 0.818 nan 8.210 nan 0.000 0.455 202 S N 6.125 121.891 115.700 0.110 0.000 2.661 202 S HA 0.728 5.198 4.470 -0.000 0.000 0.285 202 S C -1.006 173.565 174.600 -0.049 0.000 1.138 202 S CA -0.917 57.330 58.200 0.078 0.000 0.855 202 S CB 1.883 65.126 63.200 0.071 0.000 1.136 202 S HN 0.363 nan 8.310 nan 0.000 0.484 203 L N 2.193 123.392 121.223 -0.040 0.000 2.262 203 L HA 0.751 5.091 4.340 -0.000 0.000 0.288 203 L C -0.006 176.822 176.870 -0.070 0.000 1.035 203 L CA 0.803 55.567 54.840 -0.127 0.000 0.820 203 L CB 0.267 42.300 42.059 -0.043 0.000 1.204 203 L HN 1.030 nan 8.230 nan 0.000 0.424 214 T N 1.552 115.961 114.554 -0.242 0.000 2.841 214 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 214 T C 0.159 174.640 174.700 -0.366 0.000 0.991 214 T CA -0.483 61.448 62.100 -0.282 0.000 0.966 214 T CB 1.273 70.038 68.868 -0.172 0.000 0.962 214 T HN 0.192 nan 8.240 nan 0.000 0.438 215 L N 2.874 123.776 121.223 -0.534 0.000 2.350 215 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 215 L C -0.441 176.345 176.870 -0.140 0.000 1.099 215 L CA -0.896 53.629 54.840 -0.525 0.000 0.808 215 L CB 1.220 42.693 42.059 -0.976 0.000 1.149 215 L HN 0.354 nan 8.230 nan 0.000 0.442 216 V N 1.957 121.912 119.914 0.070 0.000 2.444 216 V HA 0.183 4.303 4.120 -0.000 0.000 0.294 216 V C -0.357 175.914 176.094 0.296 0.000 1.022 216 V CA -0.674 61.748 62.300 0.203 0.000 0.850 216 V CB 1.708 33.583 31.823 0.087 0.000 0.992 216 V HN 0.859 nan 8.190 nan 0.000 0.426 217 c N 5.137 123.930 118.600 0.322 0.000 2.225 217 c HA 0.574 5.144 4.570 -0.000 0.000 0.328 217 c C 0.800 174.901 174.090 0.020 0.000 1.187 217 c CA -0.191 56.142 56.329 0.007 0.000 1.665 217 c CB -0.763 41.469 42.510 -0.463 0.000 2.253 217 c HN 0.900 nan 8.230 nan 0.000 0.497 218 S N 4.527 120.248 115.700 0.035 0.000 2.438 218 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 218 S C -0.417 174.210 174.600 0.046 0.000 1.141 218 S CA -0.465 57.766 58.200 0.052 0.000 1.080 218 S CB 1.170 64.406 63.200 0.060 0.000 0.978 218 S HN 0.652 nan 8.310 nan 0.000 0.479 219 V N 4.233 124.197 119.914 0.083 0.000 2.349 219 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 219 V C 0.231 176.497 176.094 0.287 0.000 1.014 219 V CA -0.650 61.718 62.300 0.112 0.000 0.826 219 V CB 0.980 32.819 31.823 0.025 0.000 1.009 219 V HN 0.993 nan 8.190 nan 0.000 0.431 220 T N -0.337 114.361 114.554 0.240 0.000 2.916 220 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 220 T C -0.393 174.423 174.700 0.192 0.000 1.055 220 T CA -0.529 61.689 62.100 0.196 0.000 1.009 220 T CB 1.980 70.903 68.868 0.092 0.000 1.118 220 T HN 0.489 nan 8.240 nan 0.000 0.497 221 D N -0.056 120.378 120.400 0.057 0.000 2.873 221 D HA -0.120 4.520 4.640 -0.000 0.000 0.228 221 D C -0.326 176.030 176.300 0.093 0.000 1.122 221 D CA 1.077 55.093 54.000 0.027 0.000 0.758 221 D CB -1.907 38.918 40.800 0.041 0.000 1.094 221 D HN 0.656 nan 8.370 nan 0.000 0.434 222 F N -1.188 118.802 119.950 0.067 0.000 2.497 222 F HA 0.782 5.309 4.527 -0.000 0.000 0.331 222 F C -0.493 175.490 175.800 0.305 0.000 1.060 222 F CA -1.286 56.728 58.000 0.024 0.000 0.989 222 F CB 1.367 40.200 39.000 -0.279 0.000 1.245 222 F HN -0.100 nan 8.300 nan 0.000 0.486 223 Y N 2.090 122.655 120.300 0.441 0.000 2.474 223 Y HA 0.436 4.986 4.550 -0.000 0.000 0.326 223 Y C -2.874 173.379 175.900 0.589 0.000 1.160 223 Y CA -2.103 56.314 58.100 0.527 0.000 1.056 223 Y CB 2.274 40.917 38.460 0.305 0.000 1.330 223 Y HN 0.521 nan 8.280 nan 0.000 0.447 224 P HA 0.262 nan 4.420 nan 0.000 0.318 224 P C -0.044 177.336 177.300 0.135 0.000 1.309 224 P CA 0.553 63.498 63.100 -0.258 0.000 0.736 224 P CB 0.764 32.308 31.700 -0.260 0.000 1.440 225 A N -0.974 121.723 122.820 -0.205 0.000 1.969 225 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 225 A C 1.362 178.894 177.584 -0.087 0.000 1.169 225 A CA 1.034 52.788 52.037 -0.472 0.000 0.635 225 A CB -0.995 17.566 19.000 -0.731 0.000 0.810 225 A HN 0.505 nan 8.150 nan 0.000 0.445 226 K N 0.207 120.555 120.400 -0.087 0.000 2.412 226 K HA 0.392 4.712 4.320 -0.000 0.000 0.284 226 K C -1.188 175.370 176.600 -0.069 0.000 1.046 226 K CA 0.204 56.434 56.287 -0.093 0.000 0.999 226 K CB 0.019 32.444 32.500 -0.124 0.000 0.941 226 K HN 0.370 nan 8.250 nan 0.000 0.474 227 I N 2.989 123.513 120.570 -0.076 0.000 2.841 227 I HA 0.285 4.455 4.170 -0.000 0.000 0.298 227 I C -1.777 174.281 176.117 -0.097 0.000 1.304 227 I CA -0.675 60.551 61.300 -0.125 0.000 1.019 227 I CB 2.003 39.787 38.000 -0.360 0.000 1.282 227 I HN 0.618 nan 8.210 nan 0.000 0.432 228 K N 5.869 126.213 120.400 -0.092 0.000 2.482 228 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 228 K C -2.203 174.364 176.600 -0.055 0.000 0.936 228 K CA -0.548 55.707 56.287 -0.053 0.000 0.791 228 K CB 2.065 34.551 32.500 -0.024 0.000 1.213 228 K HN 0.380 nan 8.250 nan 0.000 0.428 229 V N 4.564 124.453 119.914 -0.041 0.000 2.524 229 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 229 V C -0.820 175.261 176.094 -0.023 0.000 1.035 229 V CA -0.829 61.436 62.300 -0.059 0.000 0.867 229 V CB 1.613 33.378 31.823 -0.097 0.000 1.004 229 V HN 0.788 nan 8.190 nan 0.000 0.426 230 R N 2.580 123.092 120.500 0.019 0.000 2.686 230 R HA 0.503 4.843 4.340 -0.000 0.000 0.283 230 R C -1.627 174.759 176.300 0.144 0.000 0.978 230 R CA -0.574 55.587 56.100 0.101 0.000 0.897 230 R CB 2.568 32.986 30.300 0.197 0.000 1.192 230 R HN 0.641 nan 8.270 nan 0.000 0.457 231 W N 2.141 123.528 121.300 0.144 0.000 2.376 231 W HA 0.394 5.054 4.660 -0.000 0.000 0.322 231 W C -0.545 176.050 176.519 0.128 0.000 1.160 231 W CA -0.162 57.298 57.345 0.191 0.000 1.218 231 W CB 0.877 30.396 29.460 0.098 0.000 1.205 231 W HN 0.319 nan 8.180 nan 0.000 0.559 232 F N 2.356 122.548 119.950 0.403 0.000 2.540 232 F HA 0.534 5.061 4.527 -0.000 0.000 0.317 232 F C 0.067 176.006 175.800 0.231 0.000 1.104 232 F CA -1.309 56.803 58.000 0.187 0.000 0.913 232 F CB 1.654 40.665 39.000 0.019 0.000 1.170 232 F HN 0.076 nan 8.300 nan 0.000 0.450 233 R N 2.372 122.985 120.500 0.189 0.000 2.437 233 R HA 0.339 4.679 4.340 -0.000 0.000 0.310 233 R C -0.529 175.758 176.300 -0.022 0.000 0.955 233 R CA -0.987 55.093 56.100 -0.033 0.000 0.851 233 R CB 1.200 31.406 30.300 -0.157 0.000 1.161 233 R HN 0.639 nan 8.270 nan 0.000 0.446 234 N N 1.726 120.384 118.700 -0.070 0.000 2.701 234 N HA -0.250 4.489 4.740 -0.000 0.000 0.257 234 N C 0.800 176.351 175.510 0.068 0.000 0.969 234 N CA 1.606 54.651 53.050 -0.009 0.000 0.786 234 N CB -0.866 37.594 38.487 -0.044 0.000 0.917 234 N HN 1.164 nan 8.380 nan 0.000 0.541 235 G N -1.903 106.993 108.800 0.160 0.000 2.195 235 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 235 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 235 G C -0.204 174.892 174.900 0.328 0.000 0.984 235 G CA 0.337 45.564 45.100 0.213 0.000 0.633 235 G HN 0.453 nan 8.290 nan 0.000 0.525 236 Q N 0.299 120.240 119.800 0.234 0.000 2.345 236 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 236 Q C -0.246 175.591 176.000 -0.272 0.000 1.054 236 Q CA -0.719 55.125 55.803 0.069 0.000 0.835 236 Q CB 1.841 30.575 28.738 -0.007 0.000 1.339 236 Q HN 0.546 nan 8.270 nan 0.000 0.447 237 E N 1.547 121.332 120.200 -0.691 0.000 2.366 237 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 237 E C -0.752 175.587 176.600 -0.435 0.000 1.015 237 E CA -0.001 55.755 56.400 -1.073 0.000 0.906 237 E CB 0.619 29.765 29.700 -0.922 0.000 0.979 237 E HN 0.291 nan 8.360 nan 0.000 0.443 238 E N 2.728 122.749 120.200 -0.298 0.000 2.167 238 E HA 0.097 4.447 4.350 -0.000 0.000 0.284 238 E C 0.134 176.697 176.600 -0.062 0.000 1.016 238 E CA -0.049 56.291 56.400 -0.099 0.000 0.817 238 E CB 1.208 30.917 29.700 0.015 0.000 1.080 238 E HN 0.577 nan 8.360 nan 0.000 0.397 239 T N 0.167 114.687 114.554 -0.058 0.000 2.964 239 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 239 T C 0.454 175.139 174.700 -0.024 0.000 0.982 239 T CA -0.065 62.014 62.100 -0.034 0.000 0.959 239 T CB -0.003 68.837 68.868 -0.047 0.000 1.141 239 T HN 0.154 nan 8.240 nan 0.000 0.494 240 V N 2.490 122.384 119.914 -0.033 0.000 2.614 240 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 240 V C 1.674 177.743 176.094 -0.041 0.000 1.049 240 V CA 0.617 62.898 62.300 -0.032 0.000 1.038 240 V CB 0.179 31.983 31.823 -0.032 0.000 0.980 240 V HN 0.906 nan 8.190 nan 0.000 0.481 241 G N 3.751 112.527 108.800 -0.039 0.000 2.179 241 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 241 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 241 G C -0.092 174.772 174.900 -0.060 0.000 1.010 241 G CA 0.239 45.306 45.100 -0.054 0.000 0.736 241 G HN 0.757 nan 8.290 nan 0.000 0.513 242 V N 1.065 120.965 119.914 -0.025 0.000 2.417 242 V HA 0.776 4.896 4.120 -0.000 0.000 0.291 242 V C 0.363 176.479 176.094 0.037 0.000 1.024 242 V CA 0.040 62.351 62.300 0.019 0.000 0.861 242 V CB 1.861 33.731 31.823 0.079 0.000 0.985 242 V HN 1.025 nan 8.190 nan 0.000 0.436 243 S N 2.703 118.435 115.700 0.053 0.000 2.547 243 S HA 0.700 5.170 4.470 -0.000 0.000 0.281 243 S C -0.632 174.014 174.600 0.076 0.000 1.118 243 S CA -0.658 57.571 58.200 0.049 0.000 0.947 243 S CB 1.882 65.096 63.200 0.024 0.000 1.053 243 S HN 0.653 nan 8.310 nan 0.000 0.482 244 S N 2.241 117.980 115.700 0.066 0.000 2.509 244 S HA 0.687 5.156 4.470 -0.000 0.000 0.297 244 S C 0.462 175.093 174.600 0.052 0.000 1.118 244 S CA -0.356 57.885 58.200 0.068 0.000 1.074 244 S CB 0.754 63.989 63.200 0.057 0.000 1.038 244 S HN 1.091 nan 8.310 nan 0.000 0.498 245 T N 2.617 117.206 114.554 0.057 0.000 2.795 245 T HA 0.242 4.592 4.350 -0.000 0.000 0.314 245 T C 0.433 175.160 174.700 0.044 0.000 1.069 245 T CA -0.405 61.724 62.100 0.048 0.000 1.071 245 T CB 0.011 68.912 68.868 0.055 0.000 0.988 245 T HN 0.744 nan 8.240 nan 0.000 0.543 246 Q N -0.178 119.643 119.800 0.035 0.000 2.584 246 Q HA 0.219 4.559 4.340 -0.000 0.000 0.235 246 Q C -0.025 176.002 176.000 0.045 0.000 1.079 246 Q CA -0.852 54.969 55.803 0.029 0.000 0.977 246 Q CB 0.192 28.942 28.738 0.020 0.000 1.293 246 Q HN 0.568 nan 8.270 nan 0.000 0.553 247 L N 1.690 122.931 121.223 0.030 0.000 2.559 247 L HA 0.009 4.348 4.340 -0.000 0.000 0.274 247 L C -0.707 176.212 176.870 0.082 0.000 1.205 247 L CA 1.103 55.966 54.840 0.038 0.000 0.907 247 L CB -0.031 41.973 42.059 -0.091 0.000 1.153 247 L HN 0.361 nan 8.230 nan 0.000 0.490 248 I N 5.875 126.519 120.570 0.124 0.000 2.321 248 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 248 I C 0.375 176.607 176.117 0.191 0.000 0.998 248 I CA -0.436 60.933 61.300 0.114 0.000 1.227 248 I CB 0.890 38.932 38.000 0.070 0.000 1.368 248 I HN 0.551 nan 8.210 nan 0.000 0.466 249 R N 5.528 126.127 120.500 0.165 0.000 2.216 249 R HA 0.232 4.572 4.340 -0.000 0.000 0.332 249 R C 0.333 176.576 176.300 -0.096 0.000 1.056 249 R CA -0.117 56.010 56.100 0.045 0.000 0.901 249 R CB 0.350 30.695 30.300 0.075 0.000 1.039 249 R HN 0.645 nan 8.270 nan 0.000 0.456 250 N N 2.494 121.078 118.700 -0.194 0.000 2.512 250 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 250 N C 0.942 176.374 175.510 -0.130 0.000 1.073 250 N CA 0.680 53.649 53.050 -0.136 0.000 0.911 250 N CB 0.344 38.751 38.487 -0.134 0.000 0.964 250 N HN 0.934 nan 8.380 nan 0.000 0.447 251 G N 1.485 110.171 108.800 -0.190 0.000 2.179 251 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 251 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 251 G C 0.192 175.018 174.900 -0.123 0.000 0.977 251 G CA 0.672 45.677 45.100 -0.158 0.000 0.641 251 G HN 0.587 nan 8.290 nan 0.000 0.533 252 D N -1.806 118.530 120.400 -0.107 0.000 2.593 252 D HA 0.308 4.948 4.640 -0.000 0.000 0.241 252 D C 0.723 177.102 176.300 0.131 0.000 1.257 252 D CA -0.854 53.161 54.000 0.026 0.000 0.828 252 D CB -0.769 40.031 40.800 0.001 0.000 1.049 252 D HN 0.679 nan 8.370 nan 0.000 0.490 253 W N 0.312 121.475 121.300 -0.227 0.000 3.382 253 W HA -0.230 4.430 4.660 -0.000 0.000 0.323 253 W C -0.049 176.315 176.519 -0.259 0.000 1.237 253 W CA 0.823 58.002 57.345 -0.277 0.000 0.652 253 W CB -2.641 26.617 29.460 -0.337 0.000 2.310 253 W HN 0.308 nan 8.180 nan 0.000 1.304 254 T N -3.064 111.359 114.554 -0.217 0.000 2.906 254 T HA 0.846 5.196 4.350 -0.000 0.000 0.295 254 T C -0.575 173.736 174.700 -0.648 0.000 1.075 254 T CA -0.929 61.009 62.100 -0.271 0.000 1.005 254 T CB 2.313 71.105 68.868 -0.128 0.000 1.136 254 T HN -0.040 nan 8.240 nan 0.000 0.498 255 F N 0.615 120.302 119.950 -0.439 0.000 2.575 255 F HA 0.689 5.216 4.527 -0.000 0.000 0.330 255 F C 0.308 175.595 175.800 -0.856 0.000 1.056 255 F CA -0.952 56.630 58.000 -0.696 0.000 0.964 255 F CB 2.240 40.683 39.000 -0.929 0.000 1.258 255 F HN 0.830 nan 8.300 nan 0.000 0.484 256 Q N 0.283 119.964 119.800 -0.198 0.000 2.456 256 Q HA 0.823 5.162 4.340 -0.000 0.000 0.283 256 Q C -2.102 174.028 176.000 0.216 0.000 1.084 256 Q CA -1.169 54.660 55.803 0.044 0.000 0.801 256 Q CB 2.933 31.704 28.738 0.054 0.000 1.434 256 Q HN 0.569 nan 8.270 nan 0.000 0.419 257 V N 2.264 122.364 119.914 0.309 0.000 2.808 257 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 257 V C -1.925 174.250 176.094 0.135 0.000 1.099 257 V CA -0.706 61.719 62.300 0.208 0.000 0.920 257 V CB 1.943 33.903 31.823 0.228 0.000 1.014 257 V HN 0.806 nan 8.190 nan 0.000 0.425 258 L N 6.546 127.829 121.223 0.100 0.000 2.333 258 L HA 0.740 5.080 4.340 -0.000 0.000 0.280 258 L C -0.905 176.023 176.870 0.097 0.000 1.004 258 L CA -0.934 53.959 54.840 0.088 0.000 0.820 258 L CB 1.978 44.084 42.059 0.078 0.000 1.247 258 L HN 0.406 nan 8.230 nan 0.000 0.416 259 V N 3.848 123.835 119.914 0.122 0.000 2.350 259 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 259 V C 0.170 176.492 176.094 0.380 0.000 1.014 259 V CA -0.364 62.052 62.300 0.193 0.000 0.831 259 V CB 1.543 33.444 31.823 0.131 0.000 1.000 259 V HN 0.738 nan 8.190 nan 0.000 0.433 260 M N 5.516 125.260 119.600 0.241 0.000 2.209 260 M HA 0.512 4.992 4.480 -0.000 0.000 0.355 260 M C -0.903 175.393 176.300 -0.006 0.000 1.171 260 M CA -0.624 54.752 55.300 0.126 0.000 1.069 260 M CB 1.731 34.348 32.600 0.027 0.000 1.622 260 M HN 0.483 nan 8.290 nan 0.000 0.459 261 L N 4.409 125.441 121.223 -0.318 0.000 2.319 261 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 261 L C -0.412 176.200 176.870 -0.431 0.000 1.005 261 L CA -0.173 54.335 54.840 -0.553 0.000 0.828 261 L CB 1.057 42.346 42.059 -1.284 0.000 1.227 261 L HN 0.521 nan 8.230 nan 0.000 0.415 262 E N 6.310 126.348 120.200 -0.270 0.000 2.217 262 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 262 E C -0.571 175.893 176.600 -0.227 0.000 1.068 262 E CA -0.044 56.224 56.400 -0.220 0.000 0.882 262 E CB 0.983 30.602 29.700 -0.135 0.000 1.039 262 E HN 0.706 nan 8.360 nan 0.000 0.418 263 M N -0.364 119.082 119.600 -0.256 0.000 2.667 263 M HA 0.531 5.011 4.480 -0.000 0.000 0.286 263 M C -0.743 175.475 176.300 -0.137 0.000 1.270 263 M CA -0.684 54.472 55.300 -0.240 0.000 0.826 263 M CB 1.999 34.286 32.600 -0.522 0.000 1.743 263 M HN -0.054 nan 8.290 nan 0.000 0.460 264 T N 1.229 115.763 114.554 -0.032 0.000 2.833 264 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 264 T C -2.578 172.192 174.700 0.117 0.000 1.015 264 T CA -1.004 61.112 62.100 0.028 0.000 0.963 264 T CB 0.897 69.793 68.868 0.047 0.000 0.955 264 T HN 0.559 nan 8.240 nan 0.000 0.449 265 P HA 0.261 nan 4.420 nan 0.000 0.228 265 P C 0.617 178.051 177.300 0.223 0.000 1.748 265 P CA -0.378 62.870 63.100 0.246 0.000 0.909 265 P CB -0.651 31.202 31.700 0.255 0.000 1.882 266 R N 0.164 120.780 120.500 0.192 0.000 2.756 266 R HA 0.452 4.792 4.340 -0.000 0.000 0.264 266 R C 0.851 177.226 176.300 0.126 0.000 1.026 266 R CA 0.377 56.554 56.100 0.128 0.000 1.121 266 R CB -1.066 nan 30.300 nan 0.000 0.999 266 R HN 0.465 nan 8.270 nan 0.000 0.449 267 R N 0.255 120.801 120.500 0.076 0.000 2.643 267 R HA 0.475 4.814 4.340 -0.000 0.000 0.270 267 R C 1.914 178.240 176.300 0.043 0.000 1.061 267 R CA 0.774 56.905 56.100 0.052 0.000 1.107 267 R CB -0.549 nan 30.300 nan 0.000 0.999 267 R HN 2.556 nan 8.270 nan 0.000 0.460 268 G N -0.140 108.679 108.800 0.031 0.000 2.189 268 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 268 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 268 G C 0.263 175.173 174.900 0.018 0.000 0.975 268 G CA 0.658 45.770 45.100 0.019 0.000 0.644 268 G HN 0.913 nan 8.290 nan 0.000 0.537 269 E N 0.010 120.234 120.200 0.040 0.000 2.229 269 E HA 0.483 4.833 4.350 -0.000 0.000 0.283 269 E C -0.125 176.481 176.600 0.009 0.000 1.030 269 E CA -0.494 55.900 56.400 -0.011 0.000 0.836 269 E CB 1.130 30.843 29.700 0.023 0.000 1.068 269 E HN 0.136 nan 8.360 nan 0.000 0.401 270 V N 5.442 125.302 119.914 -0.089 0.000 2.409 270 V HA 0.272 4.391 4.120 -0.000 0.000 0.291 270 V C -0.982 175.093 176.094 -0.032 0.000 1.020 270 V CA -0.760 61.560 62.300 0.033 0.000 0.848 270 V CB 0.471 32.330 31.823 0.061 0.000 0.990 270 V HN 0.579 nan 8.190 nan 0.000 0.430 271 Y N 1.921 122.423 120.300 0.338 0.000 2.360 271 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 271 Y C 0.714 176.919 175.900 0.508 0.000 1.039 271 Y CA -0.488 57.865 58.100 0.421 0.000 1.109 271 Y CB 2.197 40.888 38.460 0.385 0.000 1.201 271 Y HN 0.534 nan 8.280 nan 0.000 0.458 272 T N 2.414 117.389 114.554 0.702 0.000 2.881 272 T HA 0.238 4.587 4.350 -0.000 0.000 0.290 272 T C -1.255 173.726 174.700 0.469 0.000 1.000 272 T CA -0.575 61.834 62.100 0.514 0.000 0.978 272 T CB 1.000 70.116 68.868 0.414 0.000 0.997 272 T HN 0.768 nan 8.240 nan 0.000 0.443 273 c N 5.341 123.950 118.600 0.014 0.000 2.285 273 c HA 0.471 5.041 4.570 -0.000 0.000 0.335 273 c C -0.068 173.986 174.090 -0.060 0.000 1.267 273 c CA -0.438 55.694 56.329 -0.328 0.000 1.762 273 c CB -1.219 40.833 42.510 -0.763 0.000 2.365 273 c HN 0.886 nan 8.230 nan 0.000 0.527 274 H N 4.217 123.197 119.070 -0.150 0.000 2.481 274 H HA 0.558 5.114 4.556 -0.000 0.000 0.333 274 H C -0.776 174.486 175.328 -0.109 0.000 1.066 274 H CA -0.616 55.356 56.048 -0.127 0.000 1.209 274 H CB 1.785 31.462 29.762 -0.142 0.000 1.445 274 H HN 0.457 nan 8.280 nan 0.000 0.488 275 V N 3.792 123.686 119.914 -0.033 0.000 2.531 275 V HA 0.189 4.309 4.120 -0.000 0.000 0.301 275 V C -0.253 175.815 176.094 -0.044 0.000 1.034 275 V CA -0.768 61.493 62.300 -0.064 0.000 0.865 275 V CB 2.128 33.880 31.823 -0.118 0.000 0.995 275 V HN 0.794 nan 8.190 nan 0.000 0.424 276 E N 3.533 123.713 120.200 -0.033 0.000 2.199 276 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 276 E C -1.173 175.427 176.600 0.001 0.000 0.899 276 E CA -0.662 55.730 56.400 -0.014 0.000 0.772 276 E CB 2.384 32.078 29.700 -0.010 0.000 1.155 276 E HN 0.748 nan 8.360 nan 0.000 0.408 277 H N 2.459 121.470 119.070 -0.098 0.000 3.046 277 H HA 0.165 4.720 4.556 -0.000 0.000 0.363 277 H C -2.330 172.975 175.328 -0.039 0.000 1.203 277 H CA -1.918 54.068 56.048 -0.104 0.000 1.169 277 H CB 2.351 32.026 29.762 -0.145 0.000 1.851 277 H HN 0.218 nan 8.280 nan 0.000 0.546 278 P HA -0.168 nan 4.420 nan 0.000 0.218 278 P C 1.276 178.542 177.300 -0.056 0.000 1.146 278 P CA 2.003 64.954 63.100 -0.248 0.000 0.813 278 P CB 0.178 31.690 31.700 -0.314 0.000 0.778 279 S N -1.960 113.806 115.700 0.109 0.000 2.561 279 S HA 0.012 4.481 4.470 -0.000 0.000 0.225 279 S C 0.604 175.291 174.600 0.144 0.000 0.977 279 S CA 0.290 58.622 58.200 0.220 0.000 0.926 279 S CB -0.896 62.530 63.200 0.377 0.000 0.769 279 S HN 0.034 nan 8.310 nan 0.000 0.533 280 L N 0.664 121.953 121.223 0.110 0.000 2.322 280 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 280 L C 1.455 178.342 176.870 0.027 0.000 1.014 280 L CA -0.444 54.433 54.840 0.061 0.000 0.815 280 L CB 1.558 43.647 42.059 0.050 0.000 1.247 280 L HN 0.130 nan 8.230 nan 0.000 0.421 281 K N 2.027 122.438 120.400 0.018 0.000 2.097 281 K HA -0.001 4.318 4.320 -0.000 0.000 0.205 281 K C 0.919 177.519 176.600 -0.001 0.000 1.050 281 K CA 1.692 57.983 56.287 0.007 0.000 0.938 281 K CB -0.326 32.177 32.500 0.005 0.000 0.718 281 K HN 0.800 nan 8.250 nan 0.000 0.442 282 S N -1.029 114.668 115.700 -0.006 0.000 2.661 282 S HA 0.685 5.155 4.470 -0.000 0.000 0.285 282 S C -3.189 171.397 174.600 -0.023 0.000 1.138 282 S CA -1.571 56.621 58.200 -0.015 0.000 0.855 282 S CB 1.895 65.083 63.200 -0.020 0.000 1.136 282 S HN 0.121 nan 8.310 nan 0.000 0.484 283 P HA 0.378 nan 4.420 nan 0.000 0.271 283 P C -0.786 176.464 177.300 -0.083 0.000 1.218 283 P CA -0.364 62.707 63.100 -0.049 0.000 0.780 283 P CB 0.224 31.898 31.700 -0.043 0.000 0.901 284 I N 1.927 122.444 120.570 -0.087 0.000 2.474 284 I HA 0.192 4.361 4.170 -0.000 0.000 0.287 284 I C 0.568 176.571 176.117 -0.191 0.000 1.048 284 I CA 0.353 61.587 61.300 -0.111 0.000 1.383 284 I CB 0.700 38.649 38.000 -0.085 0.000 1.412 284 I HN 0.406 nan 8.210 nan 0.000 0.531 285 T N 3.406 117.824 114.554 -0.227 0.000 2.886 285 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 285 T C -0.690 173.901 174.700 -0.181 0.000 1.012 285 T CA -0.744 61.158 62.100 -0.330 0.000 0.982 285 T CB 1.747 70.290 68.868 -0.542 0.000 1.018 285 T HN 0.187 nan 8.240 nan 0.000 0.451 286 V N 2.445 122.281 119.914 -0.129 0.000 2.656 286 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 286 V C -0.273 175.859 176.094 0.064 0.000 1.051 286 V CA -0.834 61.450 62.300 -0.028 0.000 0.893 286 V CB 1.928 33.742 31.823 -0.015 0.000 0.999 286 V HN 0.969 nan 8.190 nan 0.000 0.426 287 E N 2.237 122.509 120.200 0.119 0.000 2.202 287 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 287 E C -1.665 175.136 176.600 0.334 0.000 0.951 287 E CA -0.603 55.930 56.400 0.221 0.000 0.813 287 E CB 2.695 32.477 29.700 0.137 0.000 1.151 287 E HN 0.651 nan 8.360 nan 0.000 0.398 288 W N 2.513 123.957 121.300 0.239 0.000 2.683 288 W HA 0.355 5.015 4.660 -0.000 0.000 0.329 288 W C -0.835 175.826 176.519 0.236 0.000 1.037 288 W CA -0.516 56.961 57.345 0.221 0.000 1.232 288 W CB 1.115 30.725 29.460 0.249 0.000 1.390 288 W HN 0.347 nan 8.180 nan 0.000 0.465 289 R N 3.715 124.038 120.500 -0.295 0.000 2.589 289 R HA 0.713 5.053 4.340 -0.000 0.000 0.293 289 R C -0.453 175.365 176.300 -0.804 0.000 0.963 289 R CA -0.924 55.007 56.100 -0.281 0.000 0.905 289 R CB 1.853 32.056 30.300 -0.161 0.000 1.144 289 R HN 0.493 nan 8.270 nan 0.000 0.459 290 A N 2.951 125.563 122.820 -0.347 0.000 2.347 290 A HA 0.139 4.459 4.320 -0.000 0.000 0.287 290 A C -0.292 177.199 177.584 -0.154 0.000 1.199 290 A CA -0.280 51.607 52.037 -0.251 0.000 0.851 290 A CB 0.372 19.481 19.000 0.182 0.000 1.118 290 A HN 0.619 nan 8.150 nan 0.000 0.525 291 Q N 1.961 121.653 119.800 -0.179 0.000 2.294 291 Q HA 0.319 4.659 4.340 -0.000 0.000 0.257 291 Q C 0.512 176.258 176.000 -0.423 0.000 0.955 291 Q CA 0.671 56.342 55.803 -0.220 0.000 0.936 291 Q CB 0.943 29.627 28.738 -0.090 0.000 1.188 291 Q HN 1.437 nan 8.270 nan 0.000 0.420 292 S N 0.493 115.793 115.700 -0.667 0.000 3.587 292 S HA -0.274 4.196 4.470 -0.000 0.000 0.337 292 S C 0.084 174.264 174.600 -0.699 0.000 1.119 292 S CA 1.429 59.325 58.200 -0.506 0.000 0.976 292 S CB -2.466 60.705 63.200 -0.049 0.000 0.922 292 S HN 1.306 nan 8.310 nan 0.000 0.503 293 E N 0.000 119.483 120.200 -1.195 0.000 2.725 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 293 E CA 0.000 55.989 56.400 -0.684 0.000 0.976 293 E CB 0.000 29.544 29.700 -0.260 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440