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 2ih1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 2 I N 1.082 121.635 120.570 -0.030 0.000 2.741 2 I HA -0.094 4.076 4.170 0.001 0.000 0.288 2 I C 0.256 176.353 176.117 -0.034 0.000 1.192 2 I CA 0.153 61.437 61.300 -0.027 0.000 1.426 2 I CB 0.156 38.133 38.000 -0.038 0.000 1.367 2 I HN 0.162 nan 8.210 nan 0.000 0.563 3 L N 8.575 129.790 121.223 -0.013 0.000 2.275 3 L HA 0.409 4.749 4.340 0.001 0.000 0.288 3 L C -0.771 176.098 176.870 -0.001 0.000 1.046 3 L CA -0.310 54.527 54.840 -0.004 0.000 0.805 3 L CB 1.063 43.127 42.059 0.010 0.000 1.193 3 L HN 0.335 nan 8.230 nan 0.000 0.426 4 L N 4.910 126.130 121.223 -0.005 0.000 2.276 4 L HA 0.487 4.827 4.340 0.001 0.000 0.286 4 L C 0.020 176.909 176.870 0.031 0.000 1.024 4 L CA 0.073 54.910 54.840 -0.006 0.000 0.826 4 L CB 1.231 43.258 42.059 -0.053 0.000 1.211 4 L HN 0.602 nan 8.230 nan 0.000 0.422 5 T N 3.859 118.443 114.554 0.049 0.000 2.749 5 T HA 0.415 4.766 4.350 0.001 0.000 0.287 5 T C -0.034 174.721 174.700 0.091 0.000 0.970 5 T CA -0.415 61.725 62.100 0.066 0.000 0.980 5 T CB 0.689 69.595 68.868 0.063 0.000 0.924 5 T HN 0.391 nan 8.240 nan 0.000 0.456 6 Q N 2.228 122.087 119.800 0.098 0.000 2.368 6 Q HA 0.559 4.899 4.340 0.001 0.000 0.263 6 Q C -0.693 175.380 176.000 0.122 0.000 1.009 6 Q CA -0.490 55.394 55.803 0.136 0.000 0.818 6 Q CB 1.627 30.447 28.738 0.136 0.000 1.239 6 Q HN 0.603 nan 8.270 nan 0.000 0.464 7 S N 3.283 119.060 115.700 0.129 0.000 2.548 7 S HA 0.634 5.105 4.470 0.001 0.000 0.276 7 S C -2.542 172.118 174.600 0.099 0.000 1.129 7 S CA -1.266 56.994 58.200 0.099 0.000 0.931 7 S CB 1.295 64.540 63.200 0.074 0.000 1.068 7 S HN 0.388 nan 8.310 nan 0.000 0.480 8 P HA 0.315 nan 4.420 nan 0.000 0.274 8 P C 0.388 177.746 177.300 0.097 0.000 1.256 8 P CA -0.388 62.755 63.100 0.073 0.000 0.795 8 P CB 0.783 32.513 31.700 0.049 0.000 1.038 9 A N 1.225 124.092 122.820 0.079 0.000 2.067 9 A HA 0.148 4.468 4.320 0.001 0.000 0.217 9 A C 1.202 178.843 177.584 0.095 0.000 1.156 9 A CA 0.819 52.903 52.037 0.079 0.000 0.683 9 A CB -0.482 18.553 19.000 0.057 0.000 0.808 9 A HN 0.538 nan 8.150 nan 0.000 0.455 10 I N -0.573 120.052 120.570 0.092 0.000 2.619 10 I HA 0.443 4.613 4.170 0.001 0.000 0.292 10 I C -1.545 174.624 176.117 0.086 0.000 1.100 10 I CA -0.791 60.571 61.300 0.103 0.000 1.043 10 I CB 2.293 40.343 38.000 0.082 0.000 1.239 10 I HN 0.003 nan 8.210 nan 0.000 0.420 11 L N 4.139 125.420 121.223 0.096 0.000 2.385 11 L HA 0.557 4.897 4.340 0.001 0.000 0.273 11 L C -0.726 176.161 176.870 0.027 0.000 0.990 11 L CA -0.028 54.824 54.840 0.021 0.000 0.821 11 L CB 2.114 44.130 42.059 -0.072 0.000 1.279 11 L HN 0.493 nan 8.230 nan 0.000 0.412 12 S N 3.102 118.807 115.700 0.008 0.000 2.530 12 S HA 0.751 5.222 4.470 0.001 0.000 0.322 12 S C -0.917 173.676 174.600 -0.012 0.000 1.085 12 S CA -0.475 57.741 58.200 0.026 0.000 1.096 12 S CB 1.630 64.862 63.200 0.054 0.000 0.988 12 S HN 0.474 nan 8.310 nan 0.000 0.466 13 V N 3.177 123.079 119.914 -0.020 0.000 2.914 13 V HA 0.667 4.787 4.120 0.001 0.000 0.314 13 V C -0.213 175.862 176.094 -0.031 0.000 1.084 13 V CA -0.479 61.793 62.300 -0.047 0.000 0.963 13 V CB 2.389 34.157 31.823 -0.093 0.000 1.025 13 V HN 0.800 nan 8.190 nan 0.000 0.432 14 S N 5.475 121.153 115.700 -0.036 0.000 2.584 14 S HA 0.468 4.939 4.470 0.001 0.000 0.273 14 S C -2.633 171.938 174.600 -0.048 0.000 1.311 14 S CA -0.725 57.456 58.200 -0.033 0.000 1.034 14 S CB 1.175 64.361 63.200 -0.024 0.000 0.939 14 S HN 0.757 nan 8.310 nan 0.000 0.513 15 P HA 0.134 nan 4.420 nan 0.000 0.261 15 P C 0.923 178.192 177.300 -0.053 0.000 1.183 15 P CA 1.101 64.168 63.100 -0.055 0.000 0.761 15 P CB 0.081 31.747 31.700 -0.057 0.000 0.785 16 G N 1.706 110.470 108.800 -0.061 0.000 2.217 16 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 16 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 16 G C 0.363 175.220 174.900 -0.072 0.000 0.990 16 G CA 0.008 45.070 45.100 -0.063 0.000 0.627 16 G HN 0.599 nan 8.290 nan 0.000 0.522 17 E N 0.330 120.485 120.200 -0.075 0.000 2.391 17 E HA 0.472 4.822 4.350 0.001 0.000 0.255 17 E C 0.594 177.129 176.600 -0.109 0.000 1.187 17 E CA -0.652 55.699 56.400 -0.082 0.000 0.941 17 E CB 0.365 30.020 29.700 -0.076 0.000 1.010 17 E HN 0.396 nan 8.360 nan 0.000 0.458 18 R N 1.622 122.053 120.500 -0.114 0.000 2.265 18 R HA 0.365 4.706 4.340 0.001 0.000 0.319 18 R C -1.387 174.807 176.300 -0.177 0.000 1.006 18 R CA -0.454 55.562 56.100 -0.142 0.000 0.880 18 R CB 1.226 31.455 30.300 -0.119 0.000 1.077 18 R HN 0.247 nan 8.270 nan 0.000 0.454 19 V N 3.337 123.108 119.914 -0.238 0.000 2.815 19 V HA 0.641 4.761 4.120 0.001 0.000 0.314 19 V C -1.113 174.733 176.094 -0.414 0.000 1.064 19 V CA -0.394 61.700 62.300 -0.343 0.000 0.952 19 V CB 2.525 34.090 31.823 -0.431 0.000 1.020 19 V HN 0.944 nan 8.190 nan 0.000 0.439 20 S N 4.902 120.315 115.700 -0.477 0.000 2.672 20 S HA 0.658 5.128 4.470 0.001 0.000 0.291 20 S C -1.135 173.189 174.600 -0.460 0.000 1.145 20 S CA -0.268 57.697 58.200 -0.391 0.000 1.013 20 S CB 1.157 64.236 63.200 -0.202 0.000 1.017 20 S HN 0.506 nan 8.310 nan 0.000 0.487 21 F N 2.298 122.127 119.950 -0.202 0.000 2.399 21 F HA 0.556 5.083 4.527 0.001 0.000 0.334 21 F C 1.061 176.883 175.800 0.036 0.000 1.097 21 F CA -0.557 57.378 58.000 -0.109 0.000 1.076 21 F CB 1.414 40.292 39.000 -0.204 0.000 1.162 21 F HN 0.497 nan 8.300 nan 0.000 0.495 22 S N 1.784 117.686 115.700 0.336 0.000 2.501 22 S HA 0.678 5.148 4.470 0.001 0.000 0.301 22 S C -1.065 173.797 174.600 0.436 0.000 1.096 22 S CA -0.769 57.638 58.200 0.345 0.000 1.063 22 S CB 1.536 64.849 63.200 0.188 0.000 1.042 22 S HN 0.852 nan 8.310 nan 0.000 0.494 23 c N 3.823 122.695 118.600 0.454 0.000 2.431 23 c HA 0.769 5.340 4.570 0.001 0.000 0.321 23 c C -0.458 173.802 174.090 0.282 0.000 1.202 23 c CA -0.486 56.022 56.329 0.298 0.000 1.398 23 c CB 0.584 43.149 42.510 0.092 0.000 2.047 23 c HN 1.147 nan 8.230 nan 0.000 0.465 24 R N 4.588 125.198 120.500 0.182 0.000 2.437 24 R HA 0.745 5.086 4.340 0.001 0.000 0.310 24 R C -0.452 175.923 176.300 0.125 0.000 0.955 24 R CA -0.128 56.068 56.100 0.160 0.000 0.851 24 R CB 1.418 31.781 30.300 0.105 0.000 1.161 24 R HN 0.901 nan 8.270 nan 0.000 0.446 25 A N 2.263 125.175 122.820 0.154 0.000 2.304 25 A HA 0.263 4.583 4.320 0.001 0.000 0.301 25 A C 0.795 178.420 177.584 0.069 0.000 1.132 25 A CA -0.383 51.711 52.037 0.096 0.000 0.819 25 A CB 1.131 20.207 19.000 0.126 0.000 1.094 25 A HN 0.952 nan 8.150 nan 0.000 0.492 26 S N 0.453 116.178 115.700 0.042 0.000 2.603 26 S HA 0.135 4.606 4.470 0.001 0.000 0.229 26 S C 0.406 175.027 174.600 0.035 0.000 0.972 26 S CA 0.680 58.900 58.200 0.034 0.000 0.935 26 S CB -0.696 62.518 63.200 0.024 0.000 0.769 26 S HN 0.969 nan 8.310 nan 0.000 0.536 27 Q N -0.993 118.834 119.800 0.044 0.000 2.647 27 Q HA 0.447 4.787 4.340 0.001 0.000 0.283 27 Q C -1.190 174.847 176.000 0.062 0.000 0.943 27 Q CA -0.846 54.984 55.803 0.044 0.000 0.813 27 Q CB 0.592 29.351 28.738 0.035 0.000 1.477 27 Q HN -0.019 nan 8.270 nan 0.000 0.393 28 S N 0.886 116.622 115.700 0.059 0.000 2.525 28 S HA 0.234 4.704 4.470 0.001 0.000 0.285 28 S C 0.553 175.206 174.600 0.088 0.000 1.283 28 S CA -0.129 58.118 58.200 0.078 0.000 1.072 28 S CB -0.316 62.917 63.200 0.055 0.000 0.867 28 S HN 0.552 nan 8.310 nan 0.000 0.492 29 I N 2.646 123.297 120.570 0.135 0.000 3.658 29 I HA 0.503 4.674 4.170 0.001 0.000 0.328 29 I C 0.996 177.191 176.117 0.130 0.000 1.567 29 I CA -0.396 60.960 61.300 0.093 0.000 1.078 29 I CB -0.380 37.627 38.000 0.012 0.000 1.267 29 I HN 0.824 nan 8.210 nan 0.000 0.495 30 G N 3.051 111.949 108.800 0.164 0.000 2.629 30 G HA2 -0.412 3.549 3.960 0.001 0.000 0.313 30 G HA3 -0.412 3.549 3.960 0.001 0.000 0.313 30 G C 0.665 175.735 174.900 0.284 0.000 1.217 30 G CA 1.241 46.441 45.100 0.168 0.000 0.994 30 G HN 0.777 nan 8.290 nan 0.000 0.549 31 T N -2.796 111.891 114.554 0.221 0.000 3.252 31 T HA 0.436 4.787 4.350 0.001 0.000 0.286 31 T C 0.124 174.860 174.700 0.059 0.000 1.013 31 T CA 0.820 63.079 62.100 0.264 0.000 0.914 31 T CB 0.628 69.648 68.868 0.254 0.000 1.131 31 T HN 0.315 nan 8.240 nan 0.000 0.529 32 D N 1.875 122.231 120.400 -0.072 0.000 2.982 32 D HA 0.308 4.948 4.640 0.001 0.000 0.238 32 D C -0.376 175.451 176.300 -0.787 0.000 1.168 32 D CA -0.056 53.764 54.000 -0.300 0.000 0.947 32 D CB -0.062 40.656 40.800 -0.137 0.000 1.147 32 D HN 0.407 nan 8.370 nan 0.000 0.450 33 I N 0.683 120.668 120.570 -0.975 0.000 2.569 33 I HA 0.234 4.404 4.170 0.001 0.000 0.296 33 I C -0.756 174.654 176.117 -1.178 0.000 1.028 33 I CA -0.685 59.917 61.300 -1.163 0.000 1.082 33 I CB 1.458 38.628 38.000 -1.382 0.000 1.264 33 I HN 0.025 nan 8.210 nan 0.000 0.429 34 H N 4.240 122.959 119.070 -0.584 0.000 2.768 34 H HA 0.368 4.924 4.556 0.001 0.000 0.371 34 H C -1.701 173.319 175.328 -0.513 0.000 1.151 34 H CA -0.602 55.169 56.048 -0.462 0.000 1.165 34 H CB 1.169 30.658 29.762 -0.456 0.000 1.722 34 H HN 0.536 nan 8.280 nan 0.000 0.543 35 W N 1.371 122.538 121.300 -0.223 0.000 2.666 35 W HA 0.488 5.148 4.660 0.001 0.000 0.334 35 W C -0.872 175.422 176.519 -0.375 0.000 1.051 35 W CA -0.502 56.757 57.345 -0.142 0.000 1.224 35 W CB 1.103 30.544 29.460 -0.032 0.000 1.405 35 W HN 0.390 nan 8.180 nan 0.000 0.513 36 Y N 0.915 121.405 120.300 0.318 0.000 2.499 36 Y HA 0.387 4.938 4.550 0.001 0.000 0.347 36 Y C -0.130 175.817 175.900 0.079 0.000 0.987 36 Y CA -1.393 56.802 58.100 0.158 0.000 1.044 36 Y CB 2.185 40.719 38.460 0.122 0.000 1.245 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.635 122.474 119.800 0.066 0.000 2.333 37 Q HA 0.385 4.725 4.340 0.001 0.000 0.267 37 Q C -1.550 174.368 176.000 -0.137 0.000 1.012 37 Q CA -0.865 54.788 55.803 -0.249 0.000 0.824 37 Q CB 1.902 30.448 28.738 -0.319 0.000 1.290 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 4.503 124.198 119.800 -0.175 0.000 2.303 38 Q HA 0.365 4.706 4.340 0.001 0.000 0.267 38 Q C -1.169 174.771 176.000 -0.099 0.000 1.011 38 Q CA -0.509 55.246 55.803 -0.079 0.000 0.740 38 Q CB 1.299 30.041 28.738 0.007 0.000 1.250 38 Q HN 0.623 nan 8.270 nan 0.000 0.458 39 R N 1.135 121.585 120.500 -0.083 0.000 2.577 39 R HA 0.304 4.644 4.340 0.001 0.000 0.269 39 R C -0.178 176.101 176.300 -0.036 0.000 1.084 39 R CA -0.398 55.666 56.100 -0.059 0.000 1.163 39 R CB 0.641 30.913 30.300 -0.046 0.000 1.100 39 R HN 0.557 nan 8.270 nan 0.000 0.547 40 T N 3.213 117.753 114.554 -0.023 0.000 2.849 40 T HA -0.069 4.281 4.350 0.001 0.000 0.289 40 T C 0.680 175.369 174.700 -0.019 0.000 1.010 40 T CA 0.378 62.470 62.100 -0.012 0.000 1.161 40 T CB -0.135 68.728 68.868 -0.008 0.000 0.989 40 T HN 0.623 nan 8.240 nan 0.000 0.523 41 N N 0.276 118.966 118.700 -0.016 0.000 2.778 41 N HA -0.143 4.598 4.740 0.001 0.000 0.249 41 N C 0.407 175.898 175.510 -0.031 0.000 1.069 41 N CA 1.411 54.448 53.050 -0.022 0.000 0.831 41 N CB -1.114 37.361 38.487 -0.019 0.000 1.142 41 N HN 0.855 nan 8.380 nan 0.000 0.573 42 G N -0.674 108.104 108.800 -0.036 0.000 2.509 42 G HA2 0.630 4.590 3.960 0.001 0.000 0.328 42 G HA3 0.630 4.590 3.960 0.001 0.000 0.328 42 G C 0.005 174.872 174.900 -0.055 0.000 1.194 42 G CA 0.224 45.298 45.100 -0.042 0.000 0.967 42 G HN 0.223 nan 8.290 nan 0.000 0.488 43 S N 0.128 115.794 115.700 -0.056 0.000 2.672 43 S HA 0.643 5.114 4.470 0.001 0.000 0.276 43 S C -2.655 171.902 174.600 -0.071 0.000 1.207 43 S CA -1.120 57.035 58.200 -0.075 0.000 1.002 43 S CB 1.503 64.663 63.200 -0.065 0.000 0.998 43 S HN 0.338 nan 8.310 nan 0.000 0.542 44 P HA 0.374 nan 4.420 nan 0.000 0.269 44 P C -0.750 176.576 177.300 0.043 0.000 1.209 44 P CA -0.213 62.853 63.100 -0.058 0.000 0.776 44 P CB 0.319 31.895 31.700 -0.207 0.000 0.876 45 R N 2.485 123.056 120.500 0.118 0.000 2.502 45 R HA 0.429 4.770 4.340 0.001 0.000 0.300 45 R C -1.318 175.050 176.300 0.113 0.000 0.984 45 R CA -0.901 55.257 56.100 0.095 0.000 0.882 45 R CB 0.427 30.722 30.300 -0.009 0.000 1.180 45 R HN 0.290 nan 8.270 nan 0.000 0.444 46 L N 5.748 127.019 121.223 0.080 0.000 2.584 46 L HA 0.100 4.441 4.340 0.001 0.000 0.272 46 L C -0.356 176.407 176.870 -0.179 0.000 1.195 46 L CA 0.852 55.578 54.840 -0.191 0.000 0.920 46 L CB 0.315 42.283 42.059 -0.151 0.000 1.173 46 L HN 0.928 nan 8.230 nan 0.000 0.489 47 L N 5.363 126.460 121.223 -0.210 0.000 2.347 47 L HA 0.298 4.638 4.340 0.001 0.000 0.196 47 L C 0.060 176.878 176.870 -0.086 0.000 1.072 47 L CA 0.078 54.810 54.840 -0.180 0.000 0.817 47 L CB 0.152 42.097 42.059 -0.191 0.000 1.029 47 L HN 0.450 nan 8.230 nan 0.000 0.478 48 I N 0.741 121.305 120.570 -0.010 0.000 2.656 48 I HA 0.240 4.410 4.170 0.001 0.000 0.292 48 I C -0.765 175.411 176.117 0.099 0.000 1.144 48 I CA -0.455 60.897 61.300 0.086 0.000 1.038 48 I CB 2.111 40.214 38.000 0.172 0.000 1.244 48 I HN 0.159 nan 8.210 nan 0.000 0.420 49 K N 4.327 124.796 120.400 0.114 0.000 2.267 49 K HA 0.554 4.874 4.320 0.001 0.000 0.246 49 K C -1.011 175.756 176.600 0.278 0.000 0.954 49 K CA -0.611 55.776 56.287 0.167 0.000 0.824 49 K CB 1.473 33.982 32.500 0.016 0.000 1.167 49 K HN 0.410 nan 8.250 nan 0.000 0.431 50 Y N 1.006 121.487 120.300 0.300 0.000 3.037 50 Y HA -0.344 4.207 4.550 0.001 0.000 0.204 50 Y C 1.098 177.044 175.900 0.076 0.000 1.275 50 Y CA 0.915 59.060 58.100 0.075 0.000 1.066 50 Y CB -2.187 36.337 38.460 0.106 0.000 1.305 50 Y HN 1.053 nan 8.280 nan 0.000 0.499 51 A N -1.287 121.612 122.820 0.132 0.000 3.976 51 A HA -0.428 3.893 4.320 0.001 0.000 0.246 51 A C 1.743 179.509 177.584 0.304 0.000 0.591 51 A CA 2.934 55.142 52.037 0.285 0.000 1.143 51 A CB -2.010 17.225 19.000 0.392 0.000 1.238 51 A HN 1.714 nan 8.150 nan 0.000 0.666 52 S N -1.574 114.268 115.700 0.238 0.000 2.820 52 S HA 0.335 4.805 4.470 0.001 0.000 0.265 52 S C -0.105 174.584 174.600 0.147 0.000 1.043 52 S CA 0.537 58.843 58.200 0.177 0.000 1.245 52 S CB 0.089 63.376 63.200 0.145 0.000 1.187 52 S HN 0.627 nan 8.310 nan 0.000 0.673 53 E N 3.227 123.530 120.200 0.171 0.000 2.316 53 E HA 0.370 4.720 4.350 0.001 0.000 0.275 53 E C -0.136 176.530 176.600 0.110 0.000 1.029 53 E CA -0.170 56.313 56.400 0.138 0.000 0.871 53 E CB 1.055 30.858 29.700 0.171 0.000 1.022 53 E HN 0.584 nan 8.360 nan 0.000 0.418 54 S N 3.229 118.978 115.700 0.082 0.000 2.592 54 S HA 0.375 4.845 4.470 0.001 0.000 0.271 54 S C 0.161 174.788 174.600 0.046 0.000 1.326 54 S CA -0.818 57.420 58.200 0.064 0.000 1.024 54 S CB 0.847 64.082 63.200 0.059 0.000 0.921 54 S HN 0.290 nan 8.310 nan 0.000 0.527 55 I N 1.824 122.410 120.570 0.027 0.000 2.648 55 I HA 0.376 4.547 4.170 0.001 0.000 0.304 55 I C 0.700 176.824 176.117 0.012 0.000 1.009 55 I CA -0.742 60.563 61.300 0.009 0.000 1.114 55 I CB 1.651 39.638 38.000 -0.020 0.000 1.293 55 I HN 0.945 nan 8.210 nan 0.000 0.449 56 S N 1.749 117.455 115.700 0.010 0.000 2.565 56 S HA 0.555 5.025 4.470 0.001 0.000 0.276 56 S C 0.943 175.547 174.600 0.007 0.000 1.326 56 S CA 0.250 58.458 58.200 0.013 0.000 1.045 56 S CB 1.252 64.459 63.200 0.012 0.000 0.918 56 S HN 1.352 nan 8.310 nan 0.000 0.505 57 G N 1.419 110.227 108.800 0.014 0.000 2.217 57 G HA2 -0.196 3.765 3.960 0.001 0.000 0.246 57 G HA3 -0.196 3.765 3.960 0.001 0.000 0.246 57 G C -0.029 174.880 174.900 0.013 0.000 0.990 57 G CA 0.027 45.134 45.100 0.011 0.000 0.627 57 G HN 0.681 nan 8.290 nan 0.000 0.522 58 I N 2.105 122.684 120.570 0.014 0.000 2.353 58 I HA 0.373 4.544 4.170 0.001 0.000 0.293 58 I C -1.678 174.502 176.117 0.104 0.000 0.992 58 I CA -2.982 58.328 61.300 0.017 0.000 1.268 58 I CB 0.524 38.500 38.000 -0.040 0.000 1.387 58 I HN -0.133 nan 8.210 nan 0.000 0.478 59 P HA 0.033 nan 4.420 nan 0.000 0.265 59 P C 0.901 178.337 177.300 0.226 0.000 1.187 59 P CA 0.069 63.303 63.100 0.223 0.000 0.766 59 P CB 0.471 32.353 31.700 0.304 0.000 0.820 60 S N 2.590 118.360 115.700 0.116 0.000 2.469 60 S HA -0.191 4.279 4.470 0.001 0.000 0.238 60 S C 1.799 176.429 174.600 0.049 0.000 0.998 60 S CA 0.574 58.821 58.200 0.078 0.000 0.957 60 S CB -0.522 62.701 63.200 0.039 0.000 0.764 60 S HN 0.431 nan 8.310 nan 0.000 0.514 61 R N 0.245 120.749 120.500 0.006 0.000 2.127 61 R HA -0.003 4.337 4.340 0.001 0.000 0.238 61 R C -0.457 175.704 176.300 -0.232 0.000 1.134 61 R CA 0.841 56.850 56.100 -0.152 0.000 0.975 61 R CB -0.230 29.907 30.300 -0.271 0.000 0.865 61 R HN 0.439 nan 8.270 nan 0.000 0.447 62 F N 0.581 120.523 119.950 -0.013 0.000 2.427 62 F HA 0.151 4.678 4.527 0.001 0.000 0.352 62 F C 0.489 176.266 175.800 -0.038 0.000 1.100 62 F CA 0.026 58.008 58.000 -0.029 0.000 1.191 62 F CB 1.518 40.513 39.000 -0.009 0.000 1.128 62 F HN -0.014 nan 8.300 nan 0.000 0.533 63 S N 1.493 117.248 115.700 0.092 0.000 2.579 63 S HA 0.931 5.401 4.470 0.001 0.000 0.272 63 S C -0.752 173.843 174.600 -0.009 0.000 1.141 63 S CA -0.745 57.481 58.200 0.043 0.000 0.843 63 S CB 1.786 64.992 63.200 0.011 0.000 1.122 63 S HN 0.943 nan 8.310 nan 0.000 0.468 64 G N 0.169 108.984 108.800 0.025 0.000 2.612 64 G HA2 0.761 4.721 3.960 0.001 0.000 0.298 64 G HA3 0.761 4.721 3.960 0.001 0.000 0.298 64 G C -0.843 174.121 174.900 0.107 0.000 1.336 64 G CA -0.373 44.749 45.100 0.036 0.000 0.953 64 G HN 1.674 nan 8.290 nan 0.000 0.482 65 S N -0.880 114.908 115.700 0.146 0.000 2.607 65 S HA 0.962 5.433 4.470 0.001 0.000 0.273 65 S C -0.115 174.585 174.600 0.166 0.000 1.148 65 S CA 0.093 58.372 58.200 0.132 0.000 0.833 65 S CB 1.777 65.010 63.200 0.055 0.000 1.130 65 S HN 2.694 nan 8.310 nan 0.000 0.470 66 G N 0.089 108.929 108.800 0.067 0.000 2.392 66 G HA2 0.472 4.432 3.960 0.001 0.000 0.677 66 G HA3 0.472 4.432 3.960 0.001 0.000 0.677 66 G C -0.644 174.151 174.900 -0.174 0.000 1.334 66 G CA 0.070 45.086 45.100 -0.139 0.000 0.961 66 G HN 2.443 nan 8.290 nan 0.000 0.616 67 S N -1.002 114.404 115.700 -0.489 0.000 2.578 67 S HA 0.964 5.434 4.470 0.001 0.000 0.272 67 S C 0.894 175.295 174.600 -0.331 0.000 1.145 67 S CA 0.750 58.820 58.200 -0.217 0.000 0.835 67 S CB 1.283 64.474 63.200 -0.015 0.000 1.104 67 S HN 3.179 nan 8.310 nan 0.000 0.458 68 G N 1.726 110.509 108.800 -0.028 0.000 2.866 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.274 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.274 68 G C 0.919 175.857 174.900 0.064 0.000 1.413 68 G CA 1.288 46.387 45.100 -0.001 0.000 0.997 68 G HN 2.280 nan 8.290 nan 0.000 0.559 69 T N -2.349 112.167 114.554 -0.063 0.000 2.969 69 T HA 0.360 4.710 4.350 0.001 0.000 0.250 69 T C 0.289 174.976 174.700 -0.021 0.000 1.021 69 T CA 1.182 63.319 62.100 0.062 0.000 1.003 69 T CB 0.573 69.464 68.868 0.038 0.000 1.040 69 T HN 0.469 nan 8.240 nan 0.000 0.492 70 D N 1.004 121.199 120.400 -0.342 0.000 2.256 70 D HA 0.532 5.173 4.640 0.001 0.000 0.240 70 D C -1.402 174.514 176.300 -0.640 0.000 1.062 70 D CA -0.218 53.615 54.000 -0.279 0.000 0.832 70 D CB 1.426 42.137 40.800 -0.148 0.000 1.135 70 D HN 0.238 nan 8.370 nan 0.000 0.484 71 F N 0.178 120.212 119.950 0.139 0.000 2.576 71 F HA 0.389 4.916 4.527 0.001 0.000 0.313 71 F C 0.498 176.503 175.800 0.341 0.000 1.078 71 F CA -0.599 57.543 58.000 0.237 0.000 0.921 71 F CB 2.354 41.510 39.000 0.261 0.000 1.232 71 F HN -0.070 nan 8.300 nan 0.000 0.459 72 T N 2.981 117.802 114.554 0.445 0.000 2.893 72 T HA 0.580 4.930 4.350 0.001 0.000 0.293 72 T C -1.743 172.936 174.700 -0.036 0.000 1.027 72 T CA -0.498 61.733 62.100 0.218 0.000 0.988 72 T CB 1.871 70.783 68.868 0.073 0.000 1.043 72 T HN 0.459 nan 8.240 nan 0.000 0.461 73 L N 2.541 123.513 121.223 -0.419 0.000 2.325 73 L HA 0.779 5.119 4.340 0.001 0.000 0.281 73 L C -0.549 176.171 176.870 -0.250 0.000 1.004 73 L CA 0.112 54.523 54.840 -0.715 0.000 0.823 73 L CB 1.515 42.642 42.059 -1.553 0.000 1.236 73 L HN 0.576 nan 8.230 nan 0.000 0.415 74 S N 5.214 120.811 115.700 -0.173 0.000 2.568 74 S HA 0.745 5.215 4.470 0.001 0.000 0.302 74 S C -0.647 173.857 174.600 -0.160 0.000 1.082 74 S CA -0.475 57.635 58.200 -0.149 0.000 1.009 74 S CB 1.410 64.535 63.200 -0.125 0.000 1.069 74 S HN 0.531 nan 8.310 nan 0.000 0.500 75 I N 2.771 123.202 120.570 -0.233 0.000 2.468 75 I HA 0.303 4.474 4.170 0.001 0.000 0.285 75 I C -0.913 175.039 176.117 -0.275 0.000 1.039 75 I CA -0.713 60.367 61.300 -0.366 0.000 1.074 75 I CB 1.736 39.470 38.000 -0.444 0.000 1.228 75 I HN 0.447 nan 8.210 nan 0.000 0.436 76 N N 4.386 122.941 118.700 -0.241 0.000 2.402 76 N HA 0.169 4.910 4.740 0.001 0.000 0.252 76 N C -0.065 175.346 175.510 -0.165 0.000 1.118 76 N CA 0.505 53.455 53.050 -0.167 0.000 0.945 76 N CB 0.574 38.988 38.487 -0.123 0.000 1.147 76 N HN 0.651 nan 8.380 nan 0.000 0.495 77 S N 1.059 116.673 115.700 -0.144 0.000 3.688 77 S HA -0.145 4.326 4.470 0.001 0.000 0.561 77 S C -0.069 174.448 174.600 -0.138 0.000 0.708 77 S CA 0.008 58.136 58.200 -0.120 0.000 1.405 77 S CB -1.736 61.408 63.200 -0.094 0.000 0.887 77 S HN 0.645 nan 8.310 nan 0.000 0.801 78 V N 2.186 122.018 119.914 -0.137 0.000 2.924 78 V HA 0.800 4.920 4.120 0.001 0.000 0.305 78 V C 0.323 176.371 176.094 -0.076 0.000 1.073 78 V CA 0.536 62.763 62.300 -0.123 0.000 1.098 78 V CB 1.134 32.898 31.823 -0.098 0.000 1.000 78 V HN 0.993 nan 8.190 nan 0.000 0.484 79 E N 2.010 122.181 120.200 -0.048 0.000 2.423 79 E HA 0.483 4.833 4.350 0.001 0.000 0.269 79 E C 0.515 177.115 176.600 -0.000 0.000 0.948 79 E CA -0.467 55.916 56.400 -0.027 0.000 0.802 79 E CB 1.597 31.284 29.700 -0.022 0.000 1.339 79 E HN 0.403 nan 8.360 nan 0.000 0.445 80 S N 0.302 115.994 115.700 -0.013 0.000 2.387 80 S HA -0.252 4.219 4.470 0.001 0.000 0.230 80 S C 1.515 176.125 174.600 0.016 0.000 1.035 80 S CA 2.062 60.253 58.200 -0.015 0.000 1.014 80 S CB -0.550 62.626 63.200 -0.040 0.000 0.836 80 S HN 0.699 nan 8.310 nan 0.000 0.466 81 E N 0.882 121.103 120.200 0.035 0.000 2.472 81 E HA -0.139 4.212 4.350 0.001 0.000 0.200 81 E C 0.310 176.984 176.600 0.123 0.000 1.046 81 E CA 1.010 57.446 56.400 0.060 0.000 0.871 81 E CB -0.176 29.562 29.700 0.064 0.000 0.806 81 E HN 0.384 nan 8.360 nan 0.000 0.533 82 D N 0.889 121.385 120.400 0.160 0.000 2.339 82 D HA 0.126 4.766 4.640 0.001 0.000 0.217 82 D C 0.399 176.877 176.300 0.297 0.000 1.050 82 D CA 0.072 54.251 54.000 0.297 0.000 0.856 82 D CB 0.214 41.185 40.800 0.285 0.000 0.922 82 D HN 0.288 nan 8.370 nan 0.000 0.518 83 I N 1.628 122.295 120.570 0.163 0.000 2.581 83 I HA 0.193 4.364 4.170 0.001 0.000 0.285 83 I C 0.536 176.713 176.117 0.099 0.000 1.129 83 I CA 0.187 61.570 61.300 0.137 0.000 1.397 83 I CB 0.224 38.251 38.000 0.045 0.000 1.399 83 I HN -0.064 nan 8.210 nan 0.000 0.537 84 A N 5.802 128.695 122.820 0.121 0.000 2.410 84 A HA 0.394 4.714 4.320 0.001 0.000 0.300 84 A C -1.397 176.138 177.584 -0.083 0.000 1.077 84 A CA -0.839 51.171 52.037 -0.045 0.000 0.610 84 A CB 0.763 19.639 19.000 -0.206 0.000 1.371 84 A HN 0.641 nan 8.150 nan 0.000 0.510 85 N N -0.603 117.978 118.700 -0.199 0.000 2.498 85 N HA 0.608 5.349 4.740 0.001 0.000 0.287 85 N C -1.780 173.435 175.510 -0.492 0.000 1.097 85 N CA 0.023 52.950 53.050 -0.206 0.000 0.973 85 N CB 0.895 39.314 38.487 -0.114 0.000 1.153 85 N HN 0.485 nan 8.380 nan 0.000 0.472 86 Y N 1.486 121.586 120.300 -0.333 0.000 2.350 86 Y HA 0.378 4.929 4.550 0.001 0.000 0.338 86 Y C -0.974 174.767 175.900 -0.265 0.000 0.961 86 Y CA -0.618 57.322 58.100 -0.265 0.000 1.100 86 Y CB 0.955 39.046 38.460 -0.614 0.000 1.179 86 Y HN 0.434 nan 8.280 nan 0.000 0.454 87 Y N 1.682 122.137 120.300 0.259 0.000 2.446 87 Y HA 0.583 5.134 4.550 0.001 0.000 0.345 87 Y C 0.059 176.064 175.900 0.175 0.000 0.984 87 Y CA -1.386 56.841 58.100 0.211 0.000 1.058 87 Y CB 1.429 39.967 38.460 0.130 0.000 1.220 87 Y HN 0.716 nan 8.280 nan 0.000 0.455 88 c N 1.528 120.140 118.600 0.021 0.000 2.358 88 c HA 0.824 5.394 4.570 0.001 0.000 0.354 88 c C -0.645 173.362 174.090 -0.140 0.000 1.183 88 c CA -0.700 55.338 56.329 -0.485 0.000 2.150 88 c CB 1.470 43.338 42.510 -1.070 0.000 2.361 88 c HN 0.843 nan 8.230 nan 0.000 0.535 89 Q N 1.576 121.199 119.800 -0.295 0.000 2.284 89 Q HA 0.432 4.772 4.340 0.001 0.000 0.269 89 Q C -1.631 174.074 176.000 -0.492 0.000 1.026 89 Q CA 0.029 55.627 55.803 -0.343 0.000 0.831 89 Q CB 2.349 30.959 28.738 -0.214 0.000 1.322 89 Q HN 1.014 nan 8.270 nan 0.000 0.419 90 Q N 0.857 120.357 119.800 -0.500 0.000 2.266 90 Q HA 0.622 4.962 4.340 0.001 0.000 0.261 90 Q C -0.482 175.215 176.000 -0.505 0.000 0.985 90 Q CA -0.401 55.094 55.803 -0.513 0.000 0.873 90 Q CB 1.857 30.364 28.738 -0.385 0.000 1.306 90 Q HN 0.518 nan 8.270 nan 0.000 0.447 91 S N 0.421 115.819 115.700 -0.503 0.000 2.846 91 S HA 0.157 4.627 4.470 0.001 0.000 0.249 91 S C 0.502 175.044 174.600 -0.097 0.000 1.028 91 S CA -0.076 57.803 58.200 -0.535 0.000 1.043 91 S CB -0.270 62.471 63.200 -0.764 0.000 0.990 91 S HN 0.694 nan 8.310 nan 0.000 0.564 92 N N 2.025 120.679 118.700 -0.075 0.000 2.171 92 N HA 0.047 4.787 4.740 0.001 0.000 0.184 92 N C 0.427 175.998 175.510 0.102 0.000 1.021 92 N CA 0.974 54.037 53.050 0.023 0.000 0.854 92 N CB 0.184 38.668 38.487 -0.005 0.000 0.994 92 N HN 0.399 nan 8.380 nan 0.000 0.426 93 R N -1.414 119.154 120.500 0.114 0.000 2.744 93 R HA 0.209 4.549 4.340 0.001 0.000 0.279 93 R C -1.672 174.752 176.300 0.207 0.000 0.977 93 R CA -0.876 55.320 56.100 0.159 0.000 0.906 93 R CB 1.211 31.571 30.300 0.100 0.000 1.197 93 R HN 0.133 nan 8.270 nan 0.000 0.463 94 W N 5.395 126.733 121.300 0.063 0.000 2.272 94 W HA 0.289 4.949 4.660 0.001 0.000 0.318 94 W C -1.800 174.712 176.519 -0.011 0.000 1.255 94 W CA -0.974 56.368 57.345 -0.006 0.000 1.200 94 W CB 0.737 30.154 29.460 -0.071 0.000 1.170 94 W HN 0.365 nan 8.180 nan 0.000 0.549 95 P HA 0.259 nan 4.420 nan 0.000 0.282 95 P C -0.736 176.229 177.300 -0.558 0.000 1.259 95 P CA -0.370 61.795 63.100 -1.557 0.000 0.826 95 P CB 0.911 31.536 31.700 -1.792 0.000 1.064 96 F N 0.724 120.319 119.950 -0.591 0.000 2.595 96 F HA 0.117 4.645 4.527 0.001 0.000 0.359 96 F C 1.395 176.916 175.800 -0.466 0.000 1.147 96 F CA 0.323 58.067 58.000 -0.426 0.000 1.341 96 F CB 0.545 39.316 39.000 -0.382 0.000 1.104 96 F HN 0.347 nan 8.300 nan 0.000 0.603 97 T N -0.380 114.001 114.554 -0.289 0.000 2.883 97 T HA 0.608 4.959 4.350 0.001 0.000 0.301 97 T C -1.085 173.363 174.700 -0.419 0.000 1.158 97 T CA -0.924 61.002 62.100 -0.289 0.000 1.007 97 T CB 1.804 70.580 68.868 -0.154 0.000 1.186 97 T HN 0.242 nan 8.240 nan 0.000 0.499 98 F N 0.339 120.239 119.950 -0.083 0.000 2.492 98 F HA 0.711 5.239 4.527 0.001 0.000 0.327 98 F C 1.214 177.005 175.800 -0.016 0.000 1.079 98 F CA -0.519 57.442 58.000 -0.065 0.000 0.967 98 F CB 1.723 40.670 39.000 -0.088 0.000 1.169 98 F HN 1.025 nan 8.300 nan 0.000 0.472 99 G N -0.066 108.867 108.800 0.221 0.000 2.599 99 G HA2 0.323 4.284 3.960 0.001 0.000 0.264 99 G HA3 0.323 4.284 3.960 0.001 0.000 0.264 99 G C 0.712 175.755 174.900 0.238 0.000 1.200 99 G CA -0.038 45.151 45.100 0.148 0.000 0.896 99 G HN 0.754 nan 8.290 nan 0.000 0.536 100 S N -0.966 114.827 115.700 0.156 0.000 2.489 100 S HA 0.379 4.850 4.470 0.001 0.000 0.228 100 S C 1.236 175.895 174.600 0.100 0.000 0.995 100 S CA 0.715 59.009 58.200 0.156 0.000 0.934 100 S CB -0.450 62.807 63.200 0.096 0.000 0.771 100 S HN 2.411 nan 8.310 nan 0.000 0.522 101 G N -0.583 108.192 108.800 -0.043 0.000 2.697 101 G HA2 0.132 4.092 3.960 0.001 0.000 0.686 101 G HA3 0.132 4.092 3.960 0.001 0.000 0.686 101 G C -0.747 174.066 174.900 -0.145 0.000 1.179 101 G CA -0.566 44.300 45.100 -0.390 0.000 0.765 101 G HN 0.436 nan 8.290 nan 0.000 0.649 102 T N 1.426 115.919 114.554 -0.101 0.000 2.841 102 T HA 0.568 4.918 4.350 0.001 0.000 0.285 102 T C 0.167 174.958 174.700 0.152 0.000 0.991 102 T CA -0.584 61.584 62.100 0.113 0.000 0.966 102 T CB 1.721 70.793 68.868 0.340 0.000 0.962 102 T HN 0.801 nan 8.240 nan 0.000 0.438 103 K N 3.238 123.736 120.400 0.163 0.000 2.227 103 K HA 0.520 4.841 4.320 0.001 0.000 0.280 103 K C -0.628 176.151 176.600 0.299 0.000 1.041 103 K CA -0.796 55.603 56.287 0.187 0.000 0.905 103 K CB 0.490 33.061 32.500 0.119 0.000 1.068 103 K HN 0.329 nan 8.250 nan 0.000 0.470 104 L N 4.060 125.514 121.223 0.386 0.000 2.265 104 L HA 0.351 4.691 4.340 0.001 0.000 0.288 104 L C -0.819 176.188 176.870 0.228 0.000 1.058 104 L CA 0.336 55.406 54.840 0.383 0.000 0.809 104 L CB 0.912 43.310 42.059 0.566 0.000 1.179 104 L HN 0.855 nan 8.230 nan 0.000 0.429 105 E N 5.502 125.800 120.200 0.164 0.000 2.210 105 E HA 0.491 4.842 4.350 0.001 0.000 0.266 105 E C -1.390 175.268 176.600 0.098 0.000 0.883 105 E CA -0.680 55.804 56.400 0.140 0.000 0.761 105 E CB 1.429 31.226 29.700 0.162 0.000 1.156 105 E HN 0.696 nan 8.360 nan 0.000 0.412 106 I N 3.325 123.938 120.570 0.072 0.000 2.525 106 I HA 0.320 4.490 4.170 0.001 0.000 0.301 106 I C -0.162 175.953 176.117 -0.002 0.000 0.992 106 I CA -0.956 60.352 61.300 0.012 0.000 1.162 106 I CB 1.767 39.744 38.000 -0.038 0.000 1.332 106 I HN 0.368 nan 8.210 nan 0.000 0.458 107 K N 6.175 126.565 120.400 -0.017 0.000 2.347 107 K HA 0.377 4.698 4.320 0.001 0.000 0.262 107 K C -0.536 175.980 176.600 -0.141 0.000 1.052 107 K CA -0.618 55.668 56.287 -0.001 0.000 0.946 107 K CB 1.173 33.735 32.500 0.104 0.000 1.220 107 K HN 0.563 nan 8.250 nan 0.000 0.450 108 R N 0.809 121.036 120.500 -0.454 0.000 2.719 108 R HA 0.685 5.025 4.340 0.001 0.000 0.233 108 R C -0.335 175.884 176.300 -0.135 0.000 1.257 108 R CA -0.942 54.963 56.100 -0.326 0.000 1.109 108 R CB 0.491 30.543 30.300 -0.414 0.000 1.447 108 R HN 0.336 nan 8.270 nan 0.000 0.537 109 A N 1.022 123.827 122.820 -0.024 0.000 2.407 109 A HA 0.153 4.473 4.320 0.001 0.000 0.248 109 A C -0.559 177.162 177.584 0.228 0.000 1.082 109 A CA -0.461 51.636 52.037 0.101 0.000 0.785 109 A CB -0.061 18.976 19.000 0.062 0.000 1.020 109 A HN 0.727 nan 8.150 nan 0.000 0.489 110 D N 0.214 120.783 120.400 0.282 0.000 2.443 110 D HA 0.389 5.030 4.640 0.001 0.000 0.234 110 D C 0.135 176.595 176.300 0.267 0.000 1.172 110 D CA 1.771 55.972 54.000 0.334 0.000 0.878 110 D CB 0.626 41.563 40.800 0.228 0.000 1.204 110 D HN 0.801 nan 8.370 nan 0.000 0.453 111 A N 0.748 123.750 122.820 0.302 0.000 2.456 111 A HA 0.641 4.962 4.320 0.001 0.000 0.288 111 A C -0.479 177.182 177.584 0.129 0.000 1.042 111 A CA -0.577 51.580 52.037 0.200 0.000 0.738 111 A CB 1.275 20.392 19.000 0.195 0.000 1.266 111 A HN 0.546 nan 8.150 nan 0.000 0.407 112 A N 4.056 126.913 122.820 0.060 0.000 2.407 112 A HA 0.738 5.059 4.320 0.001 0.000 0.248 112 A C -2.109 175.463 177.584 -0.021 0.000 1.082 112 A CA -1.194 50.812 52.037 -0.051 0.000 0.785 112 A CB -0.288 18.715 19.000 0.005 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.200 nan 4.420 nan 0.000 0.274 113 P C -0.552 176.788 177.300 0.067 0.000 1.237 113 P CA 0.016 63.163 63.100 0.078 0.000 0.793 113 P CB 0.692 32.335 31.700 -0.095 0.000 0.977 114 T N 1.560 116.187 114.554 0.121 0.000 2.801 114 T HA 0.293 4.643 4.350 0.001 0.000 0.306 114 T C 0.159 174.922 174.700 0.106 0.000 1.020 114 T CA -0.342 61.812 62.100 0.090 0.000 0.948 114 T CB 0.127 69.051 68.868 0.093 0.000 0.962 114 T HN 0.076 nan 8.240 nan 0.000 0.465 115 V N 3.305 123.253 119.914 0.056 0.000 2.607 115 V HA 0.584 4.704 4.120 0.001 0.000 0.289 115 V C 0.347 176.457 176.094 0.026 0.000 1.053 115 V CA -0.461 61.865 62.300 0.044 0.000 0.996 115 V CB 1.625 33.434 31.823 -0.024 0.000 0.995 115 V HN 0.870 nan 8.190 nan 0.000 0.476 116 S N 4.004 119.724 115.700 0.034 0.000 2.619 116 S HA 0.597 5.068 4.470 0.001 0.000 0.280 116 S C -0.753 173.702 174.600 -0.240 0.000 1.150 116 S CA -0.356 57.777 58.200 -0.112 0.000 0.978 116 S CB 1.630 64.871 63.200 0.068 0.000 1.041 116 S HN 0.660 nan 8.310 nan 0.000 0.485 117 I N 3.196 123.516 120.570 -0.417 0.000 2.460 117 I HA 0.658 4.828 4.170 0.001 0.000 0.298 117 I C -1.776 173.950 176.117 -0.652 0.000 0.989 117 I CA -0.951 60.174 61.300 -0.292 0.000 1.173 117 I CB 0.819 38.792 38.000 -0.046 0.000 1.338 117 I HN 0.540 nan 8.210 nan 0.000 0.456 118 F N 6.934 126.740 119.950 -0.241 0.000 2.518 118 F HA 0.533 5.060 4.527 0.001 0.000 0.323 118 F C -2.338 173.164 175.800 -0.497 0.000 1.129 118 F CA -2.214 55.576 58.000 -0.350 0.000 0.920 118 F CB 1.440 40.260 39.000 -0.299 0.000 1.160 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.195 nan 4.420 nan 0.000 0.277 119 P C -2.493 174.635 177.300 -0.285 0.000 1.240 119 P CA -1.237 61.473 63.100 -0.650 0.000 0.798 119 P CB 0.061 31.370 31.700 -0.652 0.000 0.979 120 P HA -0.024 nan 4.420 nan 0.000 0.266 120 P C 0.023 177.223 177.300 -0.166 0.000 1.195 120 P CA 0.231 63.161 63.100 -0.284 0.000 0.768 120 P CB 0.303 31.709 31.700 -0.490 0.000 0.838 121 S N 1.043 116.666 115.700 -0.128 0.000 2.587 121 S HA 0.000 4.471 4.470 0.001 0.000 0.260 121 S C 1.551 176.119 174.600 -0.053 0.000 1.353 121 S CA 0.261 58.416 58.200 -0.076 0.000 0.995 121 S CB 0.404 63.563 63.200 -0.070 0.000 0.912 121 S HN 0.529 nan 8.310 nan 0.000 0.568 122 S N 0.607 116.292 115.700 -0.025 0.000 2.377 122 S HA -0.049 4.421 4.470 0.001 0.000 0.223 122 S C 1.540 176.133 174.600 -0.012 0.000 1.030 122 S CA 1.080 59.277 58.200 -0.006 0.000 0.970 122 S CB -0.880 62.324 63.200 0.006 0.000 0.830 122 S HN 0.791 nan 8.310 nan 0.000 0.473 123 E N 1.316 121.505 120.200 -0.019 0.000 2.209 123 E HA -0.149 4.201 4.350 0.001 0.000 0.196 123 E C 1.963 178.547 176.600 -0.027 0.000 0.993 123 E CA 1.081 57.469 56.400 -0.019 0.000 0.819 123 E CB -0.258 29.429 29.700 -0.022 0.000 0.745 123 E HN 0.703 nan 8.360 nan 0.000 0.477 124 Q N 0.191 119.967 119.800 -0.041 0.000 2.089 124 Q HA -0.031 4.310 4.340 0.001 0.000 0.195 124 Q C 2.025 177.999 176.000 -0.044 0.000 0.963 124 Q CA 0.434 56.206 55.803 -0.052 0.000 0.834 124 Q CB 0.009 28.697 28.738 -0.083 0.000 0.906 124 Q HN 0.286 nan 8.270 nan 0.000 0.452 125 L N 0.943 122.142 121.223 -0.040 0.000 1.978 125 L HA -0.227 4.114 4.340 0.001 0.000 0.218 125 L C 2.729 179.605 176.870 0.009 0.000 1.075 125 L CA 1.975 56.810 54.840 -0.008 0.000 0.767 125 L CB -1.163 40.914 42.059 0.030 0.000 0.890 125 L HN 0.417 nan 8.230 nan 0.000 0.434 126 T N -4.030 110.528 114.554 0.008 0.000 3.118 126 T HA -0.141 4.210 4.350 0.001 0.000 0.269 126 T C 1.661 176.363 174.700 0.003 0.000 1.166 126 T CA 1.310 63.416 62.100 0.010 0.000 1.073 126 T CB -0.160 68.713 68.868 0.007 0.000 0.884 126 T HN 0.244 nan 8.240 nan 0.000 0.550 127 S N -0.777 114.920 115.700 -0.004 0.000 2.512 127 S HA 0.475 4.946 4.470 0.001 0.000 0.216 127 S C 1.524 176.120 174.600 -0.005 0.000 1.006 127 S CA 0.523 58.718 58.200 -0.008 0.000 0.915 127 S CB -0.344 62.845 63.200 -0.018 0.000 0.824 127 S HN 1.104 nan 8.310 nan 0.000 0.497 128 G N -0.006 108.794 108.800 -0.000 0.000 2.148 128 G HA2 -0.003 3.958 3.960 0.001 0.000 0.203 128 G HA3 -0.003 3.958 3.960 0.001 0.000 0.203 128 G C 0.197 175.097 174.900 -0.001 0.000 0.993 128 G CA -0.188 44.916 45.100 0.007 0.000 0.661 128 G HN 0.972 nan 8.290 nan 0.000 0.518 129 G N -1.298 107.490 108.800 -0.020 0.000 2.695 129 G HA2 1.006 4.966 3.960 0.001 0.000 0.290 129 G HA3 1.006 4.966 3.960 0.001 0.000 0.290 129 G C -0.825 174.017 174.900 -0.097 0.000 1.410 129 G CA 0.215 45.289 45.100 -0.044 0.000 0.844 129 G HN 1.787 nan 8.290 nan 0.000 0.478 130 A N -0.018 122.710 122.820 -0.154 0.000 2.465 130 A HA 0.772 5.093 4.320 0.001 0.000 0.292 130 A C -0.652 176.738 177.584 -0.324 0.000 1.041 130 A CA -0.453 51.393 52.037 -0.319 0.000 0.718 130 A CB 1.543 20.208 19.000 -0.558 0.000 1.266 130 A HN 1.047 nan 8.150 nan 0.000 0.403 131 S N 1.038 116.548 115.700 -0.317 0.000 2.552 131 S HA 0.540 5.011 4.470 0.001 0.000 0.314 131 S C -0.436 173.988 174.600 -0.292 0.000 1.099 131 S CA -0.484 57.552 58.200 -0.274 0.000 1.070 131 S CB 1.477 64.562 63.200 -0.192 0.000 0.998 131 S HN 0.729 nan 8.310 nan 0.000 0.474 132 V N 4.141 123.871 119.914 -0.307 0.000 2.364 132 V HA 0.396 4.516 4.120 0.001 0.000 0.272 132 V C -0.028 176.016 176.094 -0.084 0.000 1.036 132 V CA -0.562 61.624 62.300 -0.190 0.000 0.880 132 V CB 1.107 32.853 31.823 -0.129 0.000 0.991 132 V HN 0.642 nan 8.190 nan 0.000 0.460 133 V N 4.418 124.325 119.914 -0.012 0.000 2.483 133 V HA 0.460 4.581 4.120 0.001 0.000 0.295 133 V C -0.094 176.044 176.094 0.073 0.000 1.035 133 V CA -0.407 61.877 62.300 -0.026 0.000 0.896 133 V CB 1.800 33.458 31.823 -0.275 0.000 0.986 133 V HN 1.008 nan 8.190 nan 0.000 0.447 134 c N 6.151 124.799 118.600 0.081 0.000 2.482 134 c HA 0.768 5.338 4.570 0.001 0.000 0.317 134 c C -1.115 172.986 174.090 0.018 0.000 1.197 134 c CA -0.647 55.706 56.329 0.040 0.000 1.432 134 c CB 0.400 42.933 42.510 0.040 0.000 2.062 134 c HN 0.665 nan 8.230 nan 0.000 0.471 135 F N 6.248 126.320 119.950 0.203 0.000 2.458 135 F HA 0.614 5.142 4.527 0.001 0.000 0.336 135 F C -0.097 175.776 175.800 0.123 0.000 1.114 135 F CA -1.291 56.801 58.000 0.154 0.000 0.987 135 F CB 1.447 40.558 39.000 0.186 0.000 1.130 135 F HN 0.205 nan 8.300 nan 0.000 0.458 136 L N 4.149 125.578 121.223 0.343 0.000 2.301 136 L HA 0.389 4.729 4.340 0.001 0.000 0.278 136 L C -0.441 176.707 176.870 0.464 0.000 1.022 136 L CA -0.248 54.766 54.840 0.290 0.000 0.854 136 L CB 0.467 42.620 42.059 0.157 0.000 1.226 136 L HN 0.644 nan 8.230 nan 0.000 0.429 137 N N 3.510 122.415 118.700 0.341 0.000 2.417 137 N HA 0.332 5.073 4.740 0.001 0.000 0.300 137 N C -0.138 175.479 175.510 0.179 0.000 1.102 137 N CA -0.800 52.379 53.050 0.215 0.000 0.886 137 N CB 1.076 39.627 38.487 0.107 0.000 1.203 137 N HN 0.408 nan 8.380 nan 0.000 0.496 138 N N 1.178 119.873 118.700 -0.008 0.000 2.688 138 N HA -0.196 4.545 4.740 0.001 0.000 0.258 138 N C -1.260 174.279 175.510 0.049 0.000 1.016 138 N CA 0.995 54.019 53.050 -0.043 0.000 0.747 138 N CB -1.221 37.266 38.487 0.001 0.000 0.895 138 N HN 0.381 nan 8.380 nan 0.000 0.543 139 F N -1.187 118.830 119.950 0.112 0.000 2.557 139 F HA 0.825 5.353 4.527 0.001 0.000 0.336 139 F C -0.297 175.690 175.800 0.311 0.000 1.058 139 F CA -1.404 56.636 58.000 0.066 0.000 0.988 139 F CB 1.144 40.029 39.000 -0.192 0.000 1.275 139 F HN 0.032 nan 8.300 nan 0.000 0.488 140 Y N 1.582 122.143 120.300 0.435 0.000 2.474 140 Y HA 0.419 4.969 4.550 0.001 0.000 0.326 140 Y C -2.894 173.278 175.900 0.454 0.000 1.160 140 Y CA -2.148 56.209 58.100 0.427 0.000 1.056 140 Y CB 2.224 40.849 38.460 0.275 0.000 1.330 140 Y HN 0.548 nan 8.280 nan 0.000 0.447 141 P HA 0.029 nan 4.420 nan 0.000 0.274 141 P C -0.451 176.795 177.300 -0.089 0.000 1.264 141 P CA 0.087 62.716 63.100 -0.784 0.000 0.795 141 P CB 0.884 32.219 31.700 -0.609 0.000 1.064 142 K N -0.881 119.287 120.400 -0.386 0.000 2.432 142 K HA 0.039 4.360 4.320 0.001 0.000 0.196 142 K C 0.015 176.687 176.600 0.120 0.000 1.038 142 K CA 0.407 56.590 56.287 -0.172 0.000 0.986 142 K CB -0.335 31.572 32.500 -0.988 0.000 0.782 142 K HN 0.234 nan 8.250 nan 0.000 0.485 143 D N 1.984 122.344 120.400 -0.066 0.000 2.434 143 D HA 0.137 4.777 4.640 0.001 0.000 0.252 143 D C -0.391 175.885 176.300 -0.040 0.000 1.185 143 D CA 0.641 54.594 54.000 -0.077 0.000 0.886 143 D CB 0.878 41.581 40.800 -0.162 0.000 1.148 143 D HN 0.283 nan 8.370 nan 0.000 0.483 144 I N 1.791 122.383 120.570 0.038 0.000 2.828 144 I HA 0.173 4.343 4.170 0.001 0.000 0.295 144 I C -1.761 174.399 176.117 0.071 0.000 1.459 144 I CA -0.695 60.606 61.300 0.001 0.000 1.015 144 I CB 2.028 39.923 38.000 -0.175 0.000 1.345 144 I HN 0.103 nan 8.210 nan 0.000 0.449 145 N N 5.335 124.046 118.700 0.018 0.000 2.314 145 N HA 0.501 5.241 4.740 0.001 0.000 0.294 145 N C -1.599 173.912 175.510 0.002 0.000 1.029 145 N CA -0.373 52.706 53.050 0.048 0.000 0.845 145 N CB 3.058 41.561 38.487 0.027 0.000 1.321 145 N HN 0.309 nan 8.380 nan 0.000 0.481 146 V N 1.849 121.776 119.914 0.022 0.000 2.581 146 V HA 0.479 4.599 4.120 0.001 0.000 0.303 146 V C -0.551 175.509 176.094 -0.057 0.000 1.041 146 V CA -0.465 61.796 62.300 -0.066 0.000 0.907 146 V CB 1.795 33.574 31.823 -0.073 0.000 0.994 146 V HN 0.576 nan 8.190 nan 0.000 0.442 147 K N 4.821 125.120 120.400 -0.169 0.000 2.426 147 K HA 0.483 4.803 4.320 0.001 0.000 0.251 147 K C -2.029 174.428 176.600 -0.238 0.000 0.941 147 K CA -0.651 55.582 56.287 -0.090 0.000 0.808 147 K CB 1.929 34.404 32.500 -0.041 0.000 1.265 147 K HN 0.697 nan 8.250 nan 0.000 0.432 148 W N 2.212 123.526 121.300 0.022 0.000 2.689 148 W HA 0.475 5.135 4.660 0.001 0.000 0.340 148 W C -0.496 176.024 176.519 0.002 0.000 1.060 148 W CA -0.596 56.765 57.345 0.027 0.000 1.218 148 W CB 1.788 31.274 29.460 0.043 0.000 1.410 148 W HN 0.272 nan 8.180 nan 0.000 0.528 149 K N 3.303 123.852 120.400 0.249 0.000 2.535 149 K HA 0.512 4.832 4.320 0.001 0.000 0.250 149 K C -1.187 175.425 176.600 0.021 0.000 0.948 149 K CA -0.710 55.632 56.287 0.093 0.000 0.796 149 K CB 2.091 34.607 32.500 0.026 0.000 1.216 149 K HN 0.355 nan 8.250 nan 0.000 0.432 150 I N 2.986 123.493 120.570 -0.106 0.000 2.339 150 I HA 0.116 4.286 4.170 0.001 0.000 0.290 150 I C -0.315 175.656 176.117 -0.243 0.000 0.994 150 I CA -0.380 60.708 61.300 -0.353 0.000 1.191 150 I CB 1.436 39.101 38.000 -0.559 0.000 1.343 150 I HN 0.708 nan 8.210 nan 0.000 0.458 151 D N 5.566 125.819 120.400 -0.244 0.000 2.708 151 D HA -0.208 4.433 4.640 0.001 0.000 0.236 151 D C 1.146 177.400 176.300 -0.076 0.000 1.146 151 D CA 1.511 55.436 54.000 -0.124 0.000 0.662 151 D CB -0.832 39.943 40.800 -0.043 0.000 1.059 151 D HN 1.154 nan 8.370 nan 0.000 0.428 152 G N -1.468 107.288 108.800 -0.074 0.000 2.253 152 G HA2 -0.319 3.642 3.960 0.001 0.000 0.251 152 G HA3 -0.319 3.642 3.960 0.001 0.000 0.251 152 G C 0.415 175.297 174.900 -0.029 0.000 0.998 152 G CA 0.482 45.557 45.100 -0.043 0.000 0.621 152 G HN 0.562 nan 8.290 nan 0.000 0.524 153 S N 0.979 116.658 115.700 -0.034 0.000 2.457 153 S HA 0.482 4.952 4.470 0.001 0.000 0.289 153 S C 0.134 174.731 174.600 -0.006 0.000 1.163 153 S CA -0.456 57.734 58.200 -0.017 0.000 1.078 153 S CB 1.884 65.075 63.200 -0.015 0.000 0.987 153 S HN 0.481 nan 8.310 nan 0.000 0.482 154 E N 1.970 122.179 120.200 0.015 0.000 2.558 154 E HA -0.024 4.327 4.350 0.001 0.000 0.255 154 E C 0.043 176.673 176.600 0.049 0.000 0.968 154 E CA 0.055 56.481 56.400 0.044 0.000 0.939 154 E CB 0.426 30.151 29.700 0.042 0.000 0.921 154 E HN 0.285 nan 8.360 nan 0.000 0.477 155 R N 2.992 123.547 120.500 0.091 0.000 2.664 155 R HA 0.200 4.541 4.340 0.001 0.000 0.286 155 R C 0.011 176.369 176.300 0.098 0.000 0.967 155 R CA 0.041 56.180 56.100 0.066 0.000 0.933 155 R CB 1.122 31.446 30.300 0.041 0.000 1.146 155 R HN 0.678 nan 8.270 nan 0.000 0.468 156 Q N 0.877 120.707 119.800 0.050 0.000 2.506 156 Q HA 0.262 4.602 4.340 0.001 0.000 0.239 156 Q C -0.415 175.596 176.000 0.017 0.000 0.782 156 Q CA -0.315 55.522 55.803 0.057 0.000 0.972 156 Q CB 0.415 29.188 28.738 0.059 0.000 1.304 156 Q HN 0.513 nan 8.270 nan 0.000 0.534 157 N N 0.866 119.567 118.700 0.001 0.000 2.454 157 N HA 0.260 5.000 4.740 0.001 0.000 0.254 157 N C 0.673 176.156 175.510 -0.046 0.000 1.228 157 N CA 1.572 54.616 53.050 -0.011 0.000 0.900 157 N CB 0.610 39.095 38.487 -0.005 0.000 1.089 157 N HN 0.443 nan 8.380 nan 0.000 0.449 158 G N -0.524 108.249 108.800 -0.045 0.000 2.159 158 G HA2 -0.245 3.716 3.960 0.001 0.000 0.256 158 G HA3 -0.245 3.716 3.960 0.001 0.000 0.256 158 G C -0.329 174.497 174.900 -0.123 0.000 0.977 158 G CA 0.140 45.194 45.100 -0.077 0.000 0.652 158 G HN 0.473 nan 8.290 nan 0.000 0.531 159 V N 1.704 121.560 119.914 -0.097 0.000 2.383 159 V HA 0.636 4.757 4.120 0.001 0.000 0.275 159 V C 0.547 176.631 176.094 -0.017 0.000 1.036 159 V CA -0.403 61.834 62.300 -0.104 0.000 0.889 159 V CB 1.497 33.293 31.823 -0.044 0.000 0.985 159 V HN 0.301 nan 8.190 nan 0.000 0.459 160 L N 5.426 126.633 121.223 -0.026 0.000 2.362 160 L HA 0.583 4.924 4.340 0.001 0.000 0.275 160 L C -0.475 176.385 176.870 -0.016 0.000 0.998 160 L CA -0.494 54.349 54.840 0.004 0.000 0.820 160 L CB 2.089 44.145 42.059 -0.005 0.000 1.270 160 L HN 0.613 nan 8.230 nan 0.000 0.415 161 N N 0.923 119.590 118.700 -0.055 0.000 2.471 161 N HA 0.687 5.427 4.740 0.001 0.000 0.288 161 N C -1.125 174.145 175.510 -0.401 0.000 1.220 161 N CA -0.620 52.250 53.050 -0.300 0.000 0.893 161 N CB 2.084 40.254 38.487 -0.528 0.000 1.256 161 N HN 0.414 nan 8.380 nan 0.000 0.534 162 S N -0.240 115.080 115.700 -0.634 0.000 2.566 162 S HA 0.492 4.962 4.470 0.001 0.000 0.273 162 S C -2.015 172.390 174.600 -0.325 0.000 1.157 162 S CA -0.713 57.322 58.200 -0.275 0.000 0.938 162 S CB 0.503 63.680 63.200 -0.038 0.000 1.087 162 S HN 0.476 nan 8.310 nan 0.000 0.474 163 W N 2.984 124.366 121.300 0.136 0.000 2.689 163 W HA 0.419 5.080 4.660 0.001 0.000 0.340 163 W C 0.257 176.851 176.519 0.124 0.000 1.060 163 W CA -0.858 56.583 57.345 0.161 0.000 1.218 163 W CB 1.801 31.367 29.460 0.178 0.000 1.410 163 W HN 0.757 nan 8.180 nan 0.000 0.528 164 T N -1.317 113.424 114.554 0.312 0.000 2.922 164 T HA 0.202 4.552 4.350 0.001 0.000 0.285 164 T C 0.124 174.949 174.700 0.209 0.000 1.005 164 T CA -0.641 61.565 62.100 0.176 0.000 1.061 164 T CB 2.105 71.003 68.868 0.051 0.000 1.007 164 T HN 0.218 nan 8.240 nan 0.000 0.502 165 D N 0.406 120.878 120.400 0.120 0.000 2.314 165 D HA 0.049 4.689 4.640 0.001 0.000 0.252 165 D C 0.410 176.645 176.300 -0.108 0.000 1.295 165 D CA -0.112 53.952 54.000 0.105 0.000 0.995 165 D CB 0.525 41.360 40.800 0.058 0.000 1.125 165 D HN 0.659 nan 8.370 nan 0.000 0.537 166 Q N 0.480 120.129 119.800 -0.252 0.000 2.364 166 Q HA 0.012 4.352 4.340 0.001 0.000 0.267 166 Q C -0.929 174.858 176.000 -0.354 0.000 0.999 166 Q CA -0.087 55.303 55.803 -0.688 0.000 0.886 166 Q CB 0.694 29.144 28.738 -0.480 0.000 1.243 166 Q HN 0.226 nan 8.270 nan 0.000 0.415 167 D N 0.640 120.816 120.400 -0.373 0.000 2.348 167 D HA 0.012 4.652 4.640 0.001 0.000 0.253 167 D C 0.566 176.779 176.300 -0.145 0.000 1.161 167 D CA 0.118 53.992 54.000 -0.210 0.000 0.876 167 D CB 0.866 41.549 40.800 -0.196 0.000 1.160 167 D HN 0.538 nan 8.370 nan 0.000 0.459 168 S N 3.408 119.052 115.700 -0.092 0.000 2.603 168 S HA -0.050 4.420 4.470 0.001 0.000 0.229 168 S C 1.208 175.780 174.600 -0.047 0.000 0.972 168 S CA 0.253 58.422 58.200 -0.052 0.000 0.935 168 S CB 0.001 63.184 63.200 -0.027 0.000 0.769 168 S HN 0.383 nan 8.310 nan 0.000 0.536 169 K N 1.710 122.071 120.400 -0.064 0.000 2.214 169 K HA 0.101 4.422 4.320 0.001 0.000 0.201 169 K C 0.444 177.009 176.600 -0.059 0.000 1.049 169 K CA 1.223 57.479 56.287 -0.052 0.000 0.978 169 K CB -0.167 32.301 32.500 -0.053 0.000 0.842 169 K HN 0.669 nan 8.250 nan 0.000 0.474 170 D N -1.305 119.046 120.400 -0.082 0.000 2.651 170 D HA 0.100 4.740 4.640 0.001 0.000 0.280 170 D C -0.448 175.778 176.300 -0.124 0.000 1.496 170 D CA -0.205 53.744 54.000 -0.085 0.000 0.792 170 D CB 0.255 41.015 40.800 -0.066 0.000 1.144 170 D HN -0.126 nan 8.370 nan 0.000 0.470 171 S N -0.676 114.932 115.700 -0.153 0.000 3.445 171 S HA -0.201 4.269 4.470 0.001 0.000 0.319 171 S C 0.740 175.187 174.600 -0.255 0.000 1.209 171 S CA 1.355 59.427 58.200 -0.213 0.000 0.934 171 S CB -2.473 60.601 63.200 -0.210 0.000 0.999 171 S HN 0.879 nan 8.310 nan 0.000 0.582 172 T N -1.578 112.846 114.554 -0.217 0.000 2.884 172 T HA 0.751 5.102 4.350 0.001 0.000 0.277 172 T C -0.306 174.184 174.700 -0.350 0.000 0.976 172 T CA -0.607 61.420 62.100 -0.121 0.000 0.956 172 T CB 0.920 69.742 68.868 -0.077 0.000 1.113 172 T HN 0.152 nan 8.240 nan 0.000 0.554 173 Y N -0.982 119.138 120.300 -0.301 0.000 2.562 173 Y HA 0.694 5.245 4.550 0.001 0.000 0.343 173 Y C 0.337 175.719 175.900 -0.864 0.000 1.025 173 Y CA -0.867 56.965 58.100 -0.447 0.000 1.082 173 Y CB 2.678 40.927 38.460 -0.351 0.000 1.264 173 Y HN 0.829 nan 8.280 nan 0.000 0.478 174 S N 2.041 117.563 115.700 -0.298 0.000 2.588 174 S HA 0.810 5.280 4.470 0.001 0.000 0.275 174 S C -1.280 173.427 174.600 0.178 0.000 1.130 174 S CA -0.968 57.159 58.200 -0.121 0.000 0.855 174 S CB 2.057 65.214 63.200 -0.072 0.000 1.116 174 S HN 0.628 nan 8.310 nan 0.000 0.472 175 M N 0.603 120.384 119.600 0.302 0.000 2.470 175 M HA 0.769 5.249 4.480 0.001 0.000 0.285 175 M C -1.185 175.185 176.300 0.117 0.000 1.213 175 M CA -0.493 54.875 55.300 0.114 0.000 0.901 175 M CB 2.194 34.810 32.600 0.027 0.000 1.718 175 M HN 0.556 nan 8.290 nan 0.000 0.469 176 S N 1.567 117.281 115.700 0.023 0.000 2.503 176 S HA 0.822 5.292 4.470 0.001 0.000 0.301 176 S C -0.877 173.740 174.600 0.029 0.000 1.087 176 S CA -0.589 57.733 58.200 0.202 0.000 1.042 176 S CB 1.922 65.320 63.200 0.330 0.000 1.043 176 S HN 0.891 nan 8.310 nan 0.000 0.489 177 S N 1.513 117.293 115.700 0.133 0.000 2.647 177 S HA 0.671 5.141 4.470 0.001 0.000 0.300 177 S C -1.166 173.595 174.600 0.269 0.000 1.129 177 S CA -0.439 57.880 58.200 0.197 0.000 1.029 177 S CB 1.149 64.553 63.200 0.340 0.000 1.007 177 S HN 0.828 nan 8.310 nan 0.000 0.484 178 T N 5.253 119.859 114.554 0.086 0.000 2.815 178 T HA 0.400 4.750 4.350 0.001 0.000 0.289 178 T C -0.759 173.782 174.700 -0.267 0.000 1.000 178 T CA -0.402 61.656 62.100 -0.069 0.000 0.958 178 T CB 0.938 69.766 68.868 -0.066 0.000 0.944 178 T HN 0.627 nan 8.240 nan 0.000 0.442 179 L N 4.137 125.024 121.223 -0.560 0.000 2.262 179 L HA 0.471 4.811 4.340 0.001 0.000 0.288 179 L C -0.397 176.243 176.870 -0.384 0.000 1.035 179 L CA -0.262 54.189 54.840 -0.648 0.000 0.820 179 L CB 0.540 41.892 42.059 -1.179 0.000 1.204 179 L HN 0.599 nan 8.230 nan 0.000 0.424 180 T N 6.048 120.453 114.554 -0.247 0.000 2.795 180 T HA 0.600 4.951 4.350 0.001 0.000 0.282 180 T C -0.111 174.516 174.700 -0.121 0.000 0.980 180 T CA -0.287 61.708 62.100 -0.176 0.000 1.012 180 T CB 1.356 70.148 68.868 -0.125 0.000 0.936 180 T HN 0.409 nan 8.240 nan 0.000 0.457 181 L N 1.701 122.865 121.223 -0.097 0.000 2.277 181 L HA 0.659 4.999 4.340 0.001 0.000 0.254 181 L C 0.744 177.614 176.870 0.000 0.000 1.044 181 L CA -1.350 53.482 54.840 -0.014 0.000 0.842 181 L CB 2.076 44.179 42.059 0.073 0.000 1.422 181 L HN 0.648 nan 8.230 nan 0.000 0.422 182 T N -3.374 111.209 114.554 0.049 0.000 2.899 182 T HA 0.191 4.541 4.350 0.001 0.000 0.284 182 T C 0.814 175.572 174.700 0.097 0.000 1.004 182 T CA -0.595 61.534 62.100 0.049 0.000 1.043 182 T CB 1.598 70.496 68.868 0.050 0.000 1.013 182 T HN 0.672 nan 8.240 nan 0.000 0.518 183 K N 0.753 121.201 120.400 0.080 0.000 2.034 183 K HA -0.242 4.079 4.320 0.001 0.000 0.214 183 K C 1.499 178.207 176.600 0.179 0.000 1.051 183 K CA 2.357 58.722 56.287 0.130 0.000 0.931 183 K CB -0.334 32.216 32.500 0.083 0.000 0.715 183 K HN 0.689 nan 8.250 nan 0.000 0.446 184 D N 0.281 120.751 120.400 0.116 0.000 2.077 184 D HA -0.201 4.439 4.640 0.001 0.000 0.193 184 D C 1.858 178.235 176.300 0.129 0.000 0.989 184 D CA 1.393 55.450 54.000 0.097 0.000 0.831 184 D CB -0.526 40.311 40.800 0.061 0.000 0.979 184 D HN 0.326 nan 8.370 nan 0.000 0.449 185 E N 0.137 120.423 120.200 0.143 0.000 2.208 185 E HA -0.265 4.086 4.350 0.001 0.000 0.202 185 E C 1.955 178.747 176.600 0.320 0.000 1.014 185 E CA 1.082 57.598 56.400 0.193 0.000 0.819 185 E CB -0.494 29.300 29.700 0.156 0.000 0.735 185 E HN 0.441 nan 8.360 nan 0.000 0.469 186 Y N 0.818 121.219 120.300 0.167 0.000 2.365 186 Y HA 0.039 4.589 4.550 0.001 0.000 0.293 186 Y C 1.666 177.707 175.900 0.236 0.000 1.119 186 Y CA 1.443 59.675 58.100 0.220 0.000 1.203 186 Y CB 0.136 38.645 38.460 0.083 0.000 1.026 186 Y HN 0.044 nan 8.280 nan 0.000 0.549 187 E N 1.160 121.369 120.200 0.015 0.000 2.106 187 E HA -0.164 4.187 4.350 0.001 0.000 0.192 187 E C 1.052 177.589 176.600 -0.105 0.000 0.984 187 E CA 1.108 57.449 56.400 -0.097 0.000 0.806 187 E CB -0.422 29.273 29.700 -0.008 0.000 0.750 187 E HN 0.608 nan 8.360 nan 0.000 0.458 188 R N 1.270 121.720 120.500 -0.082 0.000 4.609 188 R HA 0.173 4.514 4.340 0.001 0.000 0.235 188 R C -0.322 175.668 176.300 -0.516 0.000 1.836 188 R CA 0.102 56.063 56.100 -0.231 0.000 1.564 188 R CB -0.267 29.892 30.300 -0.234 0.000 1.382 188 R HN 0.033 nan 8.270 nan 0.000 0.776 189 H N -0.171 118.828 119.070 -0.119 0.000 3.085 189 H HA 0.100 4.656 4.556 0.001 0.000 0.356 189 H C -0.657 174.553 175.328 -0.197 0.000 1.178 189 H CA -0.851 55.088 56.048 -0.182 0.000 1.214 189 H CB 1.883 31.494 29.762 -0.252 0.000 1.881 189 H HN 0.248 nan 8.280 nan 0.000 0.538 190 N N 0.985 119.627 118.700 -0.096 0.000 2.288 190 N HA -0.053 4.688 4.740 0.001 0.000 0.199 190 N C 0.233 175.648 175.510 -0.159 0.000 1.043 190 N CA 0.510 53.495 53.050 -0.108 0.000 0.947 190 N CB 0.384 38.815 38.487 -0.093 0.000 1.140 190 N HN 0.493 nan 8.380 nan 0.000 0.490 191 S N -0.781 114.782 115.700 -0.229 0.000 2.565 191 S HA 0.407 4.878 4.470 0.001 0.000 0.290 191 S C -1.259 173.097 174.600 -0.408 0.000 1.150 191 S CA -0.736 57.298 58.200 -0.276 0.000 1.058 191 S CB 1.100 64.200 63.200 -0.168 0.000 1.032 191 S HN 0.276 nan 8.310 nan 0.000 0.510 192 Y N 0.541 120.584 120.300 -0.428 0.000 2.429 192 Y HA 0.692 5.242 4.550 0.001 0.000 0.342 192 Y C 0.639 176.553 175.900 0.023 0.000 1.004 192 Y CA -0.567 57.454 58.100 -0.133 0.000 1.075 192 Y CB 2.404 40.843 38.460 -0.036 0.000 1.214 192 Y HN 0.888 nan 8.280 nan 0.000 0.455 193 T N 1.734 116.446 114.554 0.264 0.000 2.912 193 T HA 0.488 4.839 4.350 0.001 0.000 0.299 193 T C -1.608 173.043 174.700 -0.081 0.000 1.052 193 T CA -0.517 61.648 62.100 0.109 0.000 0.996 193 T CB 0.861 69.738 68.868 0.015 0.000 1.070 193 T HN 0.845 nan 8.240 nan 0.000 0.465 194 c N 4.411 122.814 118.600 -0.327 0.000 2.322 194 c HA 0.739 5.309 4.570 0.001 0.000 0.324 194 c C -0.376 173.471 174.090 -0.405 0.000 1.284 194 c CA -0.289 55.583 56.329 -0.762 0.000 1.606 194 c CB -0.125 41.870 42.510 -0.857 0.000 2.251 194 c HN 0.994 nan 8.230 nan 0.000 0.502 195 E N 3.352 123.326 120.200 -0.378 0.000 2.187 195 E HA 0.626 4.976 4.350 0.001 0.000 0.268 195 E C -0.820 175.666 176.600 -0.190 0.000 0.896 195 E CA -0.322 55.952 56.400 -0.211 0.000 0.766 195 E CB 1.963 31.579 29.700 -0.139 0.000 1.142 195 E HN 0.832 nan 8.360 nan 0.000 0.408 196 A N 2.549 125.285 122.820 -0.140 0.000 2.304 196 A HA 0.519 4.840 4.320 0.001 0.000 0.314 196 A C -0.486 177.053 177.584 -0.075 0.000 1.187 196 A CA -0.575 51.390 52.037 -0.120 0.000 0.810 196 A CB 1.196 20.116 19.000 -0.134 0.000 1.183 196 A HN 0.469 nan 8.150 nan 0.000 0.487 197 T N 3.519 118.038 114.554 -0.057 0.000 2.788 197 T HA 0.450 4.801 4.350 0.001 0.000 0.296 197 T C -0.643 174.054 174.700 -0.005 0.000 1.009 197 T CA -0.067 62.015 62.100 -0.029 0.000 0.949 197 T CB -0.020 68.828 68.868 -0.033 0.000 0.946 197 T HN 0.707 nan 8.240 nan 0.000 0.453 198 H N 2.084 121.089 119.070 -0.108 0.000 2.821 198 H HA 0.357 4.914 4.556 0.001 0.000 0.373 198 H C 0.895 176.182 175.328 -0.068 0.000 1.165 198 H CA -0.732 55.244 56.048 -0.120 0.000 1.154 198 H CB 1.968 31.627 29.762 -0.172 0.000 1.765 198 H HN 0.535 nan 8.280 nan 0.000 0.549 199 K N 1.016 121.108 120.400 -0.513 0.000 2.173 199 K HA -0.151 4.170 4.320 0.001 0.000 0.207 199 K C 1.250 177.838 176.600 -0.020 0.000 1.046 199 K CA 2.211 58.337 56.287 -0.267 0.000 0.929 199 K CB -0.094 32.181 32.500 -0.376 0.000 0.720 199 K HN 0.670 nan 8.250 nan 0.000 0.453 200 T N -2.154 112.533 114.554 0.221 0.000 3.098 200 T HA -0.008 4.342 4.350 0.001 0.000 0.266 200 T C 0.764 175.530 174.700 0.109 0.000 1.145 200 T CA 0.384 62.605 62.100 0.202 0.000 1.092 200 T CB 0.081 69.110 68.868 0.268 0.000 0.908 200 T HN 0.085 nan 8.240 nan 0.000 0.526 201 S N 0.391 116.141 115.700 0.083 0.000 2.546 201 S HA 0.444 4.914 4.470 0.001 0.000 0.272 201 S C 0.975 175.586 174.600 0.017 0.000 1.140 201 S CA -0.146 58.080 58.200 0.042 0.000 0.920 201 S CB 1.723 64.945 63.200 0.038 0.000 1.083 201 S HN 0.378 nan 8.310 nan 0.000 0.476 202 T N 0.991 115.550 114.554 0.008 0.000 3.035 202 T HA 0.176 4.526 4.350 0.001 0.000 0.268 202 T C 0.583 175.280 174.700 -0.005 0.000 1.109 202 T CA 0.447 62.546 62.100 -0.002 0.000 1.119 202 T CB -0.162 68.705 68.868 -0.002 0.000 0.900 202 T HN 0.378 nan 8.240 nan 0.000 0.503 203 S N 3.010 118.709 115.700 -0.002 0.000 2.501 203 S HA 0.573 5.044 4.470 0.001 0.000 0.301 203 S C -2.729 171.865 174.600 -0.011 0.000 1.096 203 S CA -1.365 56.831 58.200 -0.007 0.000 1.063 203 S CB 1.744 64.940 63.200 -0.006 0.000 1.042 203 S HN 0.302 nan 8.310 nan 0.000 0.494 204 P HA 0.239 nan 4.420 nan 0.000 0.271 204 P C -0.929 176.350 177.300 -0.034 0.000 1.216 204 P CA -0.123 62.958 63.100 -0.030 0.000 0.771 204 P CB 0.453 32.130 31.700 -0.038 0.000 0.864 205 I N 3.650 124.195 120.570 -0.043 0.000 2.342 205 I HA 0.227 4.397 4.170 0.001 0.000 0.291 205 I C 0.727 176.804 176.117 -0.066 0.000 1.010 205 I CA -0.601 60.672 61.300 -0.045 0.000 1.308 205 I CB 1.457 39.431 38.000 -0.044 0.000 1.400 205 I HN 0.202 nan 8.210 nan 0.000 0.488 206 V N 4.904 124.782 119.914 -0.059 0.000 2.962 206 V HA 0.674 4.794 4.120 0.001 0.000 0.313 206 V C -1.023 175.035 176.094 -0.060 0.000 1.099 206 V CA -0.695 61.559 62.300 -0.076 0.000 0.971 206 V CB 2.385 34.168 31.823 -0.067 0.000 1.028 206 V HN 0.578 nan 8.190 nan 0.000 0.430 207 K N 2.638 122.996 120.400 -0.070 0.000 2.507 207 K HA 0.731 5.051 4.320 0.001 0.000 0.251 207 K C -0.934 175.673 176.600 0.013 0.000 0.943 207 K CA -0.339 55.926 56.287 -0.037 0.000 0.794 207 K CB 2.236 34.696 32.500 -0.066 0.000 1.188 207 K HN 0.931 nan 8.250 nan 0.000 0.428 208 S N 1.301 117.042 115.700 0.068 0.000 2.810 208 S HA 0.845 5.315 4.470 0.001 0.000 0.315 208 S C -1.212 173.560 174.600 0.287 0.000 1.138 208 S CA -0.746 57.541 58.200 0.145 0.000 0.889 208 S CB 1.226 64.459 63.200 0.055 0.000 1.236 208 S HN 0.558 nan 8.310 nan 0.000 0.548 209 F N -0.421 119.582 119.950 0.089 0.000 2.714 209 F HA 0.551 5.078 4.527 0.001 0.000 0.313 209 F C -2.070 173.821 175.800 0.153 0.000 1.104 209 F CA -0.973 57.082 58.000 0.092 0.000 1.005 209 F CB 0.206 39.251 39.000 0.075 0.000 1.268 209 F HN 0.428 nan 8.300 nan 0.000 0.449 210 N N 2.094 120.788 118.700 -0.009 0.000 2.443 210 N HA 0.425 5.165 4.740 0.001 0.000 0.295 210 N C 0.250 175.802 175.510 0.069 0.000 1.076 210 N CA -1.034 51.965 53.050 -0.086 0.000 0.919 210 N CB 1.805 40.286 38.487 -0.010 0.000 1.176 210 N HN 0.764 nan 8.380 nan 0.000 0.487 211 R N 1.066 121.584 120.500 0.030 0.000 2.369 211 R HA -0.021 4.319 4.340 0.001 0.000 0.200 211 R C -0.322 176.050 176.300 0.120 0.000 1.046 211 R CA 0.495 56.684 56.100 0.149 0.000 1.057 211 R CB -0.643 29.637 30.300 -0.032 0.000 0.888 211 R HN 0.756 nan 8.270 nan 0.000 0.474 212 N N 0.000 118.757 118.700 0.094 0.000 1.763 212 N HA 0.000 4.740 4.740 0.001 0.000 0.220 212 N CA 0.000 53.092 53.050 0.071 0.000 0.885 212 N CB 0.000 38.506 38.487 0.032 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667