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 1kt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVKAAGLVI YRKLAGKIEF LLLQAXYPPH HWTPPKGHVD PGEDEWQAAI DATA SEQUENCE RETKEEANIT KEQLTIHEDC HETLFYEAKG KPKSVKYWLA KLNNPDDVQL DATA SEQUENCE SHXXXNWKWC ELEDAIKIAD YAEMGSLLRK FSAFLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 V N 2.599 122.464 119.914 -0.081 0.000 3.020 2 V HA 0.187 4.287 4.120 -0.033 0.000 0.266 2 V C 0.610 176.629 176.094 -0.125 0.000 1.583 2 V CA 1.389 63.622 62.300 -0.111 0.000 1.531 2 V CB 0.395 32.122 31.823 -0.159 0.000 0.913 2 V HN 1.599 nan 8.190 nan 0.000 0.530 3 V N 7.514 127.336 119.914 -0.153 0.000 2.439 3 V HA 0.374 4.474 4.120 -0.033 0.000 0.282 3 V C 0.318 176.264 176.094 -0.247 0.000 1.039 3 V CA -0.576 61.596 62.300 -0.214 0.000 0.913 3 V CB 1.515 33.171 31.823 -0.278 0.000 0.983 3 V HN 0.892 nan 8.190 nan 0.000 0.460 4 K N 3.392 123.651 120.400 -0.234 0.000 2.183 4 K HA 0.787 5.087 4.320 -0.033 0.000 0.274 4 K C -0.292 176.177 176.600 -0.219 0.000 1.009 4 K CA -0.196 55.977 56.287 -0.191 0.000 0.888 4 K CB 1.802 34.234 32.500 -0.114 0.000 1.078 4 K HN 0.824 nan 8.250 nan 0.000 0.459 5 A N 1.555 124.272 122.820 -0.173 0.000 2.479 5 A HA 0.910 5.210 4.320 -0.033 0.000 0.296 5 A C -1.532 175.988 177.584 -0.107 0.000 1.121 5 A CA -0.670 51.293 52.037 -0.124 0.000 0.743 5 A CB 1.903 20.823 19.000 -0.134 0.000 1.323 5 A HN 0.711 nan 8.150 nan 0.000 0.415 6 A N -0.708 122.060 122.820 -0.086 0.000 2.606 6 A HA 0.972 5.272 4.320 -0.033 0.000 0.293 6 A C -0.189 177.333 177.584 -0.104 0.000 1.082 6 A CA -0.012 51.974 52.037 -0.085 0.000 0.685 6 A CB 1.366 20.419 19.000 0.089 0.000 1.284 6 A HN 2.501 nan 8.150 nan 0.000 0.408 7 G N -0.890 107.843 108.800 -0.112 0.000 2.606 7 G HA2 0.604 4.544 3.960 -0.033 0.000 0.300 7 G HA3 0.604 4.544 3.960 -0.033 0.000 0.300 7 G C -1.993 173.102 174.900 0.325 0.000 1.360 7 G CA -0.618 44.520 45.100 0.063 0.000 0.783 7 G HN 0.884 nan 8.290 nan 0.000 0.484 8 L N 0.363 121.821 121.223 0.391 0.000 2.385 8 L HA 0.490 4.810 4.340 -0.033 0.000 0.273 8 L C -0.276 176.860 176.870 0.444 0.000 0.990 8 L CA -1.147 53.948 54.840 0.425 0.000 0.821 8 L CB 2.393 44.579 42.059 0.212 0.000 1.279 8 L HN 0.261 nan 8.230 nan 0.000 0.412 9 V N 4.757 124.957 119.914 0.477 0.000 2.381 9 V HA 0.125 4.225 4.120 -0.033 0.000 0.257 9 V C 0.540 176.917 176.094 0.473 0.000 1.057 9 V CA -0.136 62.403 62.300 0.398 0.000 1.013 9 V CB 0.212 32.309 31.823 0.457 0.000 1.069 9 V HN 0.370 nan 8.190 nan 0.000 0.484 10 I N 6.806 127.603 120.570 0.378 0.000 2.441 10 I HA 0.307 4.457 4.170 -0.033 0.000 0.287 10 I C 0.037 176.479 176.117 0.542 0.000 1.049 10 I CA -0.016 61.500 61.300 0.359 0.000 1.381 10 I CB 0.452 38.575 38.000 0.204 0.000 1.409 10 I HN 0.710 nan 8.210 nan 0.000 0.523 11 Y N 5.706 126.226 120.300 0.366 0.000 2.602 11 Y HA 0.845 5.375 4.550 -0.034 0.000 0.342 11 Y C -0.476 175.546 175.900 0.204 0.000 1.029 11 Y CA -1.443 56.832 58.100 0.293 0.000 1.080 11 Y CB 1.490 39.976 38.460 0.043 0.000 1.284 11 Y HN 0.628 nan 8.280 nan 0.000 0.485 12 R N 0.190 120.729 120.500 0.065 0.000 2.837 12 R HA 0.909 5.229 4.340 -0.033 0.000 0.271 12 R C -1.670 174.593 176.300 -0.062 0.000 0.993 12 R CA -1.122 54.843 56.100 -0.226 0.000 0.931 12 R CB 1.487 31.432 30.300 -0.591 0.000 1.206 12 R HN 0.862 nan 8.270 nan 0.000 0.474 13 K N 1.873 122.225 120.400 -0.080 0.000 2.389 13 K HA 0.508 4.808 4.320 -0.033 0.000 0.261 13 K C -1.548 174.999 176.600 -0.089 0.000 1.014 13 K CA -0.750 55.522 56.287 -0.024 0.000 0.920 13 K CB 1.125 33.654 32.500 0.048 0.000 1.149 13 K HN 0.499 nan 8.250 nan 0.000 0.444 14 L N 1.494 122.655 121.223 -0.102 0.000 2.406 14 L HA 0.716 5.036 4.340 -0.033 0.000 0.272 14 L C 0.700 177.530 176.870 -0.066 0.000 0.980 14 L CA 0.637 55.413 54.840 -0.108 0.000 0.831 14 L CB 1.676 43.633 42.059 -0.169 0.000 1.253 14 L HN 1.446 nan 8.230 nan 0.000 0.406 15 A N 3.837 126.628 122.820 -0.049 0.000 2.791 15 A HA 0.138 4.438 4.320 -0.033 0.000 0.292 15 A C 1.531 179.102 177.584 -0.022 0.000 1.487 15 A CA 1.462 53.481 52.037 -0.031 0.000 0.760 15 A CB -2.214 16.769 19.000 -0.028 0.000 1.031 15 A HN 2.537 nan 8.150 nan 0.000 0.503 16 G N -3.417 105.371 108.800 -0.020 0.000 2.205 16 G HA2 0.270 4.209 3.960 -0.033 0.000 0.261 16 G HA3 0.270 4.209 3.960 -0.033 0.000 0.261 16 G C 0.565 175.459 174.900 -0.010 0.000 0.980 16 G CA 1.858 46.951 45.100 -0.011 0.000 0.632 16 G HN 2.517 nan 8.290 nan 0.000 0.533 17 K N 0.669 121.058 120.400 -0.018 0.000 2.156 17 K HA 0.813 5.113 4.320 -0.033 0.000 0.254 17 K C -0.044 176.539 176.600 -0.030 0.000 0.950 17 K CA -0.613 55.664 56.287 -0.018 0.000 0.849 17 K CB 1.233 33.725 32.500 -0.014 0.000 1.100 17 K HN 0.419 nan 8.250 nan 0.000 0.434 18 I N 2.831 123.374 120.570 -0.045 0.000 2.331 18 I HA 0.308 4.458 4.170 -0.033 0.000 0.292 18 I C 0.016 176.023 176.117 -0.184 0.000 0.998 18 I CA -0.531 60.705 61.300 -0.107 0.000 1.267 18 I CB 0.952 38.849 38.000 -0.172 0.000 1.386 18 I HN 0.791 nan 8.210 nan 0.000 0.476 19 E N 5.696 125.799 120.200 -0.161 0.000 2.248 19 E HA 0.499 4.829 4.350 -0.033 0.000 0.267 19 E C -1.462 175.172 176.600 0.057 0.000 0.877 19 E CA -0.561 55.831 56.400 -0.014 0.000 0.759 19 E CB 2.350 32.147 29.700 0.162 0.000 1.182 19 E HN 0.239 nan 8.360 nan 0.000 0.418 20 F N 1.727 121.925 119.950 0.414 0.000 2.421 20 F HA 0.284 4.790 4.527 -0.035 0.000 0.337 20 F C 0.004 175.939 175.800 0.224 0.000 1.105 20 F CA -1.120 57.099 58.000 0.365 0.000 1.049 20 F CB 0.835 39.963 39.000 0.214 0.000 1.139 20 F HN 0.253 nan 8.300 nan 0.000 0.479 21 L N 5.158 126.474 121.223 0.155 0.000 2.369 21 L HA 0.398 4.718 4.340 -0.033 0.000 0.279 21 L C -0.996 175.854 176.870 -0.033 0.000 1.108 21 L CA 0.160 54.783 54.840 -0.361 0.000 0.852 21 L CB -0.147 41.486 42.059 -0.709 0.000 1.169 21 L HN 0.471 nan 8.230 nan 0.000 0.452 22 L N 6.372 127.627 121.223 0.053 0.000 2.346 22 L HA 0.563 4.883 4.340 -0.033 0.000 0.276 22 L C -0.817 176.287 176.870 0.390 0.000 1.006 22 L CA -0.729 54.252 54.840 0.236 0.000 0.817 22 L CB 1.762 43.995 42.059 0.289 0.000 1.272 22 L HN 0.513 nan 8.230 nan 0.000 0.421 23 L N 2.339 123.745 121.223 0.306 0.000 2.346 23 L HA 0.469 4.789 4.340 -0.033 0.000 0.276 23 L C -0.258 176.530 176.870 -0.137 0.000 1.006 23 L CA -0.545 54.387 54.840 0.153 0.000 0.817 23 L CB 1.899 43.990 42.059 0.052 0.000 1.272 23 L HN 0.576 nan 8.230 nan 0.000 0.421 24 Q N 2.137 121.549 119.800 -0.646 0.000 2.323 24 Q HA 0.472 4.792 4.340 -0.033 0.000 0.257 24 Q C -0.177 175.521 176.000 -0.502 0.000 1.022 24 Q CA -0.365 54.803 55.803 -1.058 0.000 0.919 24 Q CB 1.396 29.240 28.738 -1.491 0.000 1.220 24 Q HN 0.788 nan 8.270 nan 0.000 0.427 28 P HA 0.097 nan 4.420 nan 0.000 0.264 28 P C -2.160 174.888 177.300 -0.420 0.000 1.183 28 P CA -0.734 61.924 63.100 -0.737 0.000 0.763 28 P CB 0.450 31.988 31.700 -0.270 0.000 0.807 29 P HA 0.075 nan 4.420 nan 0.000 0.258 29 P C -0.503 176.480 177.300 -0.529 0.000 1.416 29 P CA -0.109 62.672 63.100 -0.531 0.000 0.927 29 P CB -0.413 31.019 31.700 -0.447 0.000 1.444 30 H N -1.273 117.532 119.070 -0.442 0.000 2.819 30 H HA -0.137 4.415 4.556 -0.006 0.000 0.323 30 H C 0.103 175.230 175.328 -0.335 0.000 1.243 30 H CA 0.403 56.198 56.048 -0.421 0.000 1.163 30 H CB -2.726 26.851 29.762 -0.309 0.000 1.493 30 H HN 0.412 nan 8.280 nan 0.000 0.434 31 H N -0.690 118.280 119.070 -0.168 0.000 2.671 31 H HA 0.090 4.626 4.556 -0.033 0.000 0.372 31 H C 0.590 175.861 175.328 -0.096 0.000 1.227 31 H CA 0.016 56.033 56.048 -0.052 0.000 1.426 31 H CB 0.360 30.118 29.762 -0.006 0.000 1.480 31 H HN 0.300 nan 8.280 nan 0.000 0.611 32 W N 0.864 122.244 121.300 0.134 0.000 2.361 32 W HA 0.394 5.035 4.660 -0.032 0.000 0.309 32 W C 0.251 176.818 176.519 0.080 0.000 1.122 32 W CA -0.111 57.279 57.345 0.077 0.000 1.208 32 W CB 1.028 30.523 29.460 0.059 0.000 1.246 32 W HN 0.580 nan 8.180 nan 0.000 0.490 33 T N 1.119 115.838 114.554 0.275 0.000 2.792 33 T HA 0.579 4.909 4.350 -0.033 0.000 0.303 33 T C -2.953 171.861 174.700 0.190 0.000 1.310 33 T CA -2.534 59.699 62.100 0.222 0.000 1.007 33 T CB 1.784 70.798 68.868 0.244 0.000 1.335 33 T HN -0.089 nan 8.240 nan 0.000 0.504 34 P HA 0.334 nan 4.420 nan 0.000 0.272 34 P C -2.613 174.830 177.300 0.238 0.000 1.240 34 P CA -1.238 61.961 63.100 0.166 0.000 0.791 34 P CB -0.629 31.132 31.700 0.101 0.000 0.978 35 P HA 0.070 nan 4.420 nan 0.000 0.267 35 P C -0.424 176.994 177.300 0.198 0.000 1.205 35 P CA 0.736 63.925 63.100 0.147 0.000 0.765 35 P CB 0.154 31.907 31.700 0.089 0.000 0.828 36 K N 1.592 122.073 120.400 0.135 0.000 2.658 36 K HA 0.793 5.093 4.320 -0.033 0.000 0.293 36 K C -1.251 175.379 176.600 0.050 0.000 1.026 36 K CA -0.675 55.658 56.287 0.077 0.000 0.871 36 K CB 1.468 33.994 32.500 0.043 0.000 1.524 36 K HN 0.586 nan 8.250 nan 0.000 0.400 37 G N -0.087 108.728 108.800 0.025 0.000 2.342 37 G HA2 0.292 4.232 3.960 -0.033 0.000 0.297 37 G HA3 0.292 4.232 3.960 -0.033 0.000 0.297 37 G C -1.612 173.351 174.900 0.105 0.000 1.313 37 G CA -0.927 44.205 45.100 0.054 0.000 0.830 37 G HN 0.638 nan 8.290 nan 0.000 0.506 38 H N -0.677 118.353 119.070 -0.066 0.000 2.928 38 H HA 0.258 4.795 4.556 -0.032 0.000 0.338 38 H C 0.303 175.605 175.328 -0.044 0.000 1.047 38 H CA -0.240 55.767 56.048 -0.068 0.000 1.435 38 H CB 1.428 31.146 29.762 -0.074 0.000 1.428 38 H HN 0.179 nan 8.280 nan 0.000 0.590 39 V N 5.000 124.933 119.914 0.032 0.000 2.572 39 V HA -0.068 4.032 4.120 -0.033 0.000 0.291 39 V C 0.446 176.555 176.094 0.025 0.000 1.039 39 V CA 0.008 62.321 62.300 0.021 0.000 1.055 39 V CB 0.863 32.686 31.823 0.000 0.000 0.969 39 V HN 0.749 nan 8.190 nan 0.000 0.482 40 D N 5.661 126.078 120.400 0.027 0.000 2.348 40 D HA 0.344 4.964 4.640 -0.033 0.000 0.249 40 D C -2.320 173.988 176.300 0.013 0.000 1.110 40 D CA -1.448 52.564 54.000 0.021 0.000 0.967 40 D CB 0.701 41.511 40.800 0.017 0.000 1.139 40 D HN 0.320 nan 8.370 nan 0.000 0.466 41 P HA 0.131 nan 4.420 nan 0.000 0.264 41 P C 0.741 178.046 177.300 0.008 0.000 1.183 41 P CA 0.479 63.582 63.100 0.005 0.000 0.763 41 P CB 0.425 32.127 31.700 0.003 0.000 0.807 42 G N 1.351 110.156 108.800 0.009 0.000 2.162 42 G HA2 -0.245 3.695 3.960 -0.033 0.000 0.260 42 G HA3 -0.245 3.695 3.960 -0.033 0.000 0.260 42 G C -0.031 174.880 174.900 0.018 0.000 0.976 42 G CA -0.099 45.007 45.100 0.011 0.000 0.655 42 G HN 0.575 nan 8.290 nan 0.000 0.533 43 E N 0.618 120.833 120.200 0.024 0.000 2.221 43 E HA 0.502 4.832 4.350 -0.033 0.000 0.268 43 E C -0.392 176.238 176.600 0.051 0.000 0.933 43 E CA -0.519 55.904 56.400 0.038 0.000 0.809 43 E CB 1.259 30.982 29.700 0.039 0.000 1.190 43 E HN 0.376 nan 8.360 nan 0.000 0.406 44 D N 0.126 120.572 120.400 0.077 0.000 2.487 44 D HA 0.070 4.690 4.640 -0.033 0.000 0.262 44 D C 0.528 176.919 176.300 0.152 0.000 1.130 44 D CA -0.426 53.636 54.000 0.104 0.000 1.038 44 D CB 0.527 41.393 40.800 0.110 0.000 1.142 44 D HN 0.346 nan 8.370 nan 0.000 0.575 45 E N -0.944 119.385 120.200 0.214 0.000 2.118 45 E HA -0.144 4.186 4.350 -0.033 0.000 0.195 45 E C 1.427 178.250 176.600 0.371 0.000 0.992 45 E CA 1.119 57.699 56.400 0.300 0.000 0.804 45 E CB -0.129 29.785 29.700 0.357 0.000 0.741 45 E HN 0.547 nan 8.360 nan 0.000 0.458 46 W N 1.807 123.148 121.300 0.069 0.000 2.354 46 W HA -0.245 4.396 4.660 -0.031 0.000 0.315 46 W C 1.712 178.118 176.519 -0.188 0.000 1.206 46 W CA 1.704 58.839 57.345 -0.352 0.000 1.290 46 W CB -0.278 28.889 29.460 -0.488 0.000 1.152 46 W HN 0.125 nan 8.180 nan 0.000 0.489 47 Q N 0.333 120.223 119.800 0.151 0.000 2.096 47 Q HA -0.179 4.141 4.340 -0.033 0.000 0.204 47 Q C 2.535 178.522 176.000 -0.022 0.000 0.982 47 Q CA 2.209 58.043 55.803 0.052 0.000 0.850 47 Q CB -0.662 28.136 28.738 0.099 0.000 0.901 47 Q HN 0.291 nan 8.270 nan 0.000 0.422 48 A N 1.027 123.862 122.820 0.024 0.000 1.933 48 A HA -0.101 4.199 4.320 -0.033 0.000 0.218 48 A C 2.298 179.877 177.584 -0.008 0.000 1.175 48 A CA 1.493 53.541 52.037 0.017 0.000 0.628 48 A CB -0.751 18.277 19.000 0.047 0.000 0.814 48 A HN 0.400 nan 8.150 nan 0.000 0.444 49 A N -0.015 122.797 122.820 -0.013 0.000 1.902 49 A HA -0.088 4.212 4.320 -0.033 0.000 0.217 49 A C 2.120 179.644 177.584 -0.101 0.000 1.181 49 A CA 1.555 53.582 52.037 -0.016 0.000 0.623 49 A CB -0.583 18.447 19.000 0.049 0.000 0.818 49 A HN 0.494 nan 8.150 nan 0.000 0.443 50 I N -1.088 119.349 120.570 -0.223 0.000 2.179 50 I HA -0.241 3.909 4.170 -0.033 0.000 0.242 50 I C 2.725 178.776 176.117 -0.110 0.000 1.088 50 I CA 1.709 62.878 61.300 -0.218 0.000 1.357 50 I CB -0.299 37.516 38.000 -0.309 0.000 1.051 50 I HN 0.370 nan 8.210 nan 0.000 0.409 51 R N 0.863 121.316 120.500 -0.079 0.000 2.081 51 R HA -0.180 4.139 4.340 -0.033 0.000 0.235 51 R C 2.103 178.385 176.300 -0.030 0.000 1.131 51 R CA 1.420 57.493 56.100 -0.044 0.000 0.960 51 R CB -0.052 30.233 30.300 -0.026 0.000 0.856 51 R HN 0.289 nan 8.270 nan 0.000 0.436 52 E N -0.293 119.895 120.200 -0.021 0.000 2.208 52 E HA -0.098 4.232 4.350 -0.033 0.000 0.193 52 E C 1.833 178.431 176.600 -0.003 0.000 0.988 52 E CA 1.309 57.706 56.400 -0.004 0.000 0.828 52 E CB -0.058 29.650 29.700 0.013 0.000 0.763 52 E HN 0.369 nan 8.360 nan 0.000 0.478 53 T N 1.414 115.960 114.554 -0.013 0.000 2.777 53 T HA -0.114 4.216 4.350 -0.033 0.000 0.266 53 T C 1.799 176.480 174.700 -0.032 0.000 1.040 53 T CA 1.058 63.151 62.100 -0.012 0.000 1.141 53 T CB 0.057 68.913 68.868 -0.020 0.000 0.868 53 T HN 0.028 nan 8.240 nan 0.000 0.444 54 K N 1.570 121.947 120.400 -0.040 0.000 2.002 54 K HA -0.140 4.160 4.320 -0.033 0.000 0.209 54 K C 2.003 178.581 176.600 -0.036 0.000 1.048 54 K CA 1.675 57.937 56.287 -0.041 0.000 0.930 54 K CB -0.255 32.221 32.500 -0.040 0.000 0.714 54 K HN 0.434 nan 8.250 nan 0.000 0.438 55 E N -0.006 120.177 120.200 -0.027 0.000 2.077 55 E HA -0.149 4.181 4.350 -0.033 0.000 0.193 55 E C 1.994 178.580 176.600 -0.023 0.000 0.989 55 E CA 1.038 57.425 56.400 -0.022 0.000 0.800 55 E CB 0.117 29.808 29.700 -0.016 0.000 0.746 55 E HN 0.319 nan 8.360 nan 0.000 0.452 56 E N -0.391 119.798 120.200 -0.019 0.000 2.166 56 E HA 0.049 4.379 4.350 -0.033 0.000 0.192 56 E C 1.467 178.043 176.600 -0.041 0.000 0.967 56 E CA 0.701 57.091 56.400 -0.017 0.000 0.840 56 E CB 0.415 30.119 29.700 0.005 0.000 0.795 56 E HN 0.171 nan 8.360 nan 0.000 0.470 57 A N 0.607 123.393 122.820 -0.057 0.000 2.343 57 A HA 0.108 4.408 4.320 -0.033 0.000 0.223 57 A C 0.707 178.211 177.584 -0.133 0.000 1.214 57 A CA 0.405 52.375 52.037 -0.112 0.000 0.900 57 A CB -0.054 18.881 19.000 -0.108 0.000 0.942 57 A HN 0.210 nan 8.150 nan 0.000 0.507 58 N N -1.020 117.626 118.700 -0.090 0.000 2.747 58 N HA -0.146 4.574 4.740 -0.033 0.000 0.249 58 N C -0.725 174.736 175.510 -0.082 0.000 1.107 58 N CA 0.860 53.860 53.050 -0.083 0.000 0.707 58 N CB -1.636 36.794 38.487 -0.096 0.000 1.054 58 N HN 0.534 nan 8.380 nan 0.000 0.555 59 I N 0.480 121.007 120.570 -0.073 0.000 2.404 59 I HA 0.317 4.467 4.170 -0.033 0.000 0.293 59 I C 0.803 176.890 176.117 -0.051 0.000 0.992 59 I CA -0.629 60.636 61.300 -0.058 0.000 1.149 59 I CB 1.707 39.677 38.000 -0.049 0.000 1.315 59 I HN 0.149 nan 8.210 nan 0.000 0.446 60 T N 1.185 115.711 114.554 -0.047 0.000 2.944 60 T HA 0.432 4.761 4.350 -0.033 0.000 0.284 60 T C 1.068 175.736 174.700 -0.055 0.000 1.010 60 T CA -0.365 61.706 62.100 -0.048 0.000 1.025 60 T CB 1.738 70.583 68.868 -0.039 0.000 1.079 60 T HN 0.632 nan 8.240 nan 0.000 0.516 61 K N 0.681 121.044 120.400 -0.061 0.000 2.063 61 K HA -0.128 4.172 4.320 -0.033 0.000 0.208 61 K C 2.000 178.566 176.600 -0.056 0.000 1.048 61 K CA 1.963 58.205 56.287 -0.074 0.000 0.928 61 K CB -1.291 31.165 32.500 -0.074 0.000 0.713 61 K HN 0.915 nan 8.250 nan 0.000 0.442 62 E N 1.133 121.309 120.200 -0.040 0.000 2.401 62 E HA -0.213 4.117 4.350 -0.033 0.000 0.199 62 E C 1.409 177.988 176.600 -0.036 0.000 1.023 62 E CA 1.350 57.731 56.400 -0.032 0.000 0.859 62 E CB -0.237 29.449 29.700 -0.023 0.000 0.780 62 E HN 0.797 nan 8.360 nan 0.000 0.523 63 Q N 0.211 119.986 119.800 -0.041 0.000 2.403 63 Q HA 0.268 4.587 4.340 -0.033 0.000 0.203 63 Q C 0.294 176.261 176.000 -0.054 0.000 0.932 63 Q CA 0.177 55.955 55.803 -0.042 0.000 0.945 63 Q CB 0.527 29.243 28.738 -0.036 0.000 1.045 63 Q HN 0.250 nan 8.270 nan 0.000 0.511 64 L N -0.275 120.910 121.223 -0.064 0.000 2.341 64 L HA 0.455 4.775 4.340 -0.033 0.000 0.267 64 L C -0.372 176.442 176.870 -0.093 0.000 1.009 64 L CA -0.715 54.074 54.840 -0.084 0.000 0.819 64 L CB 2.380 44.385 42.059 -0.089 0.000 1.323 64 L HN -0.257 nan 8.230 nan 0.000 0.425 65 T N 2.908 117.388 114.554 -0.125 0.000 2.788 65 T HA 0.544 4.874 4.350 -0.033 0.000 0.296 65 T C -0.130 174.428 174.700 -0.237 0.000 1.009 65 T CA -0.242 61.770 62.100 -0.147 0.000 0.949 65 T CB 0.418 69.201 68.868 -0.141 0.000 0.946 65 T HN 0.228 nan 8.240 nan 0.000 0.453 66 I N 3.826 124.300 120.570 -0.160 0.000 2.365 66 I HA 0.204 4.353 4.170 -0.033 0.000 0.291 66 I C 0.509 176.594 176.117 -0.054 0.000 1.004 66 I CA -0.812 60.408 61.300 -0.134 0.000 1.311 66 I CB 0.681 38.548 38.000 -0.222 0.000 1.401 66 I HN 0.507 nan 8.210 nan 0.000 0.491 67 H N 6.252 125.435 119.070 0.188 0.000 2.969 67 H HA 0.099 4.635 4.556 -0.034 0.000 0.269 67 H C 1.194 176.691 175.328 0.282 0.000 1.223 67 H CA 0.155 56.324 56.048 0.201 0.000 1.400 67 H CB 0.474 30.300 29.762 0.106 0.000 1.500 67 H HN 0.849 nan 8.280 nan 0.000 0.486 68 E N 2.609 123.049 120.200 0.399 0.000 2.171 68 E HA -0.204 4.126 4.350 -0.033 0.000 0.197 68 E C 1.650 178.528 176.600 0.462 0.000 0.997 68 E CA 1.541 58.201 56.400 0.433 0.000 0.810 68 E CB -0.731 29.072 29.700 0.171 0.000 0.738 68 E HN 0.811 nan 8.360 nan 0.000 0.467 69 D N -1.342 119.251 120.400 0.322 0.000 2.349 69 D HA 0.271 4.891 4.640 -0.033 0.000 0.224 69 D C 0.738 177.063 176.300 0.042 0.000 1.029 69 D CA 0.670 54.821 54.000 0.253 0.000 0.879 69 D CB -0.660 40.293 40.800 0.255 0.000 0.906 69 D HN 0.530 nan 8.370 nan 0.000 0.528 70 C N 1.806 121.033 119.300 -0.122 0.000 2.362 70 C HA 0.730 5.170 4.460 -0.033 0.000 0.309 70 C C -0.663 174.160 174.990 -0.279 0.000 1.110 70 C CA -0.526 58.143 59.018 -0.581 0.000 1.485 70 C CB -1.474 25.340 27.740 -1.544 0.000 1.949 70 C HN 0.670 nan 8.230 nan 0.000 0.419 71 H N 2.031 120.968 119.070 -0.221 0.000 3.017 71 H HA 0.913 5.448 4.556 -0.034 0.000 0.346 71 H C -1.362 174.016 175.328 0.082 0.000 1.286 71 H CA -0.615 55.345 56.048 -0.147 0.000 1.120 71 H CB 1.296 30.628 29.762 -0.717 0.000 1.860 71 H HN 0.332 nan 8.280 nan 0.000 0.542 72 E N 0.476 120.787 120.200 0.186 0.000 2.390 72 E HA 0.350 4.680 4.350 -0.033 0.000 0.280 72 E C -1.268 175.414 176.600 0.136 0.000 0.992 72 E CA -0.832 55.615 56.400 0.079 0.000 0.790 72 E CB 2.481 32.198 29.700 0.029 0.000 1.248 72 E HN 0.734 nan 8.360 nan 0.000 0.447 73 T N 1.668 116.307 114.554 0.142 0.000 2.824 73 T HA 0.607 4.937 4.350 -0.033 0.000 0.282 73 T C 0.023 174.931 174.700 0.348 0.000 0.993 73 T CA -0.529 61.717 62.100 0.242 0.000 0.967 73 T CB 0.649 69.678 68.868 0.270 0.000 0.960 73 T HN 0.140 nan 8.240 nan 0.000 0.441 74 L N 2.883 124.362 121.223 0.428 0.000 2.334 74 L HA 0.652 4.972 4.340 -0.033 0.000 0.272 74 L C -0.922 176.466 176.870 0.863 0.000 1.020 74 L CA -1.066 54.063 54.840 0.482 0.000 0.812 74 L CB 1.015 43.319 42.059 0.408 0.000 1.264 74 L HN 0.488 nan 8.230 nan 0.000 0.439 75 F N 1.101 121.147 119.950 0.161 0.000 2.402 75 F HA 0.415 4.921 4.527 -0.034 0.000 0.355 75 F C -0.409 175.526 175.800 0.226 0.000 1.123 75 F CA -1.315 56.801 58.000 0.193 0.000 1.021 75 F CB 0.625 39.681 39.000 0.093 0.000 1.160 75 F HN 0.138 nan 8.300 nan 0.000 0.451 76 Y N 0.874 121.325 120.300 0.251 0.000 2.335 76 Y HA 0.350 4.879 4.550 -0.035 0.000 0.339 76 Y C 0.430 176.402 175.900 0.120 0.000 0.987 76 Y CA -1.276 56.934 58.100 0.184 0.000 1.140 76 Y CB 1.202 39.734 38.460 0.120 0.000 1.173 76 Y HN 0.535 nan 8.280 nan 0.000 0.486 77 E N 2.557 122.901 120.200 0.239 0.000 2.042 77 E HA 0.671 5.001 4.350 -0.033 0.000 0.260 77 E C -1.150 175.528 176.600 0.131 0.000 0.975 77 E CA -0.377 56.115 56.400 0.153 0.000 0.799 77 E CB 0.126 29.901 29.700 0.125 0.000 1.131 77 E HN 0.691 nan 8.360 nan 0.000 0.423 78 A N 3.189 126.080 122.820 0.118 0.000 2.499 78 A HA 0.578 4.878 4.320 -0.033 0.000 0.280 78 A C 0.291 177.911 177.584 0.060 0.000 1.135 78 A CA 0.085 52.184 52.037 0.104 0.000 0.744 78 A CB 0.689 19.784 19.000 0.157 0.000 1.213 78 A HN 0.559 nan 8.150 nan 0.000 0.434 79 K N 0.743 121.169 120.400 0.044 0.000 3.423 79 K HA 0.188 4.488 4.320 -0.033 0.000 0.306 79 K C 1.891 178.500 176.600 0.016 0.000 1.331 79 K CA 2.342 58.642 56.287 0.021 0.000 0.905 79 K CB -2.386 30.116 32.500 0.003 0.000 1.332 79 K HN 3.000 nan 8.250 nan 0.000 0.473 80 G N -3.452 105.364 108.800 0.027 0.000 2.254 80 G HA2 0.318 4.258 3.960 -0.033 0.000 0.225 80 G HA3 0.318 4.258 3.960 -0.033 0.000 0.225 80 G C 0.650 175.560 174.900 0.017 0.000 1.003 80 G CA 1.242 46.354 45.100 0.020 0.000 0.622 80 G HN 2.254 nan 8.290 nan 0.000 0.507 81 K N 1.517 121.926 120.400 0.015 0.000 2.257 81 K HA 0.730 5.030 4.320 -0.033 0.000 0.270 81 K C -2.051 174.554 176.600 0.008 0.000 1.098 81 K CA -1.089 55.199 56.287 0.002 0.000 0.943 81 K CB 0.075 32.569 32.500 -0.010 0.000 1.316 81 K HN 0.293 nan 8.250 nan 0.000 0.447 82 P HA 0.066 nan 4.420 nan 0.000 0.262 82 P C -0.624 176.657 177.300 -0.032 0.000 1.182 82 P CA 0.243 63.350 63.100 0.012 0.000 0.761 82 P CB 0.478 32.176 31.700 -0.003 0.000 0.795 83 K N 1.475 121.869 120.400 -0.011 0.000 2.523 83 K HA 0.515 4.815 4.320 -0.033 0.000 0.257 83 K C -1.106 175.470 176.600 -0.039 0.000 0.932 83 K CA -0.616 55.627 56.287 -0.074 0.000 0.812 83 K CB 1.419 33.863 32.500 -0.094 0.000 1.326 83 K HN 0.442 nan 8.250 nan 0.000 0.433 84 S N 1.227 116.845 115.700 -0.136 0.000 2.501 84 S HA 0.660 5.110 4.470 -0.033 0.000 0.301 84 S C -0.729 173.834 174.600 -0.062 0.000 1.096 84 S CA -0.677 57.451 58.200 -0.120 0.000 1.063 84 S CB 1.724 64.736 63.200 -0.314 0.000 1.042 84 S HN 0.263 nan 8.310 nan 0.000 0.494 85 V N 2.659 122.608 119.914 0.058 0.000 2.409 85 V HA 0.482 4.582 4.120 -0.033 0.000 0.290 85 V C -0.184 175.855 176.094 -0.092 0.000 1.017 85 V CA -0.712 61.535 62.300 -0.089 0.000 0.841 85 V CB 1.361 33.095 31.823 -0.149 0.000 1.003 85 V HN 1.001 nan 8.190 nan 0.000 0.426 86 K N 4.412 124.719 120.400 -0.156 0.000 2.211 86 K HA 0.565 4.864 4.320 -0.033 0.000 0.275 86 K C -1.612 174.882 176.600 -0.177 0.000 1.024 86 K CA -0.395 55.820 56.287 -0.120 0.000 0.887 86 K CB 0.815 33.235 32.500 -0.133 0.000 1.084 86 K HN 0.606 nan 8.250 nan 0.000 0.463 87 Y N 2.732 123.063 120.300 0.051 0.000 2.429 87 Y HA 0.380 4.909 4.550 -0.035 0.000 0.342 87 Y C -0.275 175.754 175.900 0.215 0.000 1.004 87 Y CA -0.760 57.464 58.100 0.206 0.000 1.075 87 Y CB 1.270 39.886 38.460 0.261 0.000 1.214 87 Y HN 0.442 nan 8.280 nan 0.000 0.455 88 W N 3.595 125.148 121.300 0.421 0.000 2.639 88 W HA 0.420 5.059 4.660 -0.035 0.000 0.347 88 W C -0.925 175.724 176.519 0.217 0.000 1.067 88 W CA -1.017 56.487 57.345 0.266 0.000 1.218 88 W CB 1.982 31.521 29.460 0.132 0.000 1.393 88 W HN 0.277 nan 8.180 nan 0.000 0.557 89 L N 2.618 123.935 121.223 0.157 0.000 2.349 89 L HA 0.589 4.909 4.340 -0.033 0.000 0.275 89 L C -0.277 176.813 176.870 0.367 0.000 1.115 89 L CA 0.214 55.154 54.840 0.167 0.000 0.820 89 L CB 0.551 42.428 42.059 -0.303 0.000 1.135 89 L HN 0.360 nan 8.230 nan 0.000 0.445 90 A N 5.326 128.401 122.820 0.424 0.000 2.427 90 A HA 0.508 4.808 4.320 -0.033 0.000 0.298 90 A C -0.992 176.661 177.584 0.114 0.000 1.036 90 A CA -0.813 51.355 52.037 0.218 0.000 0.701 90 A CB 0.965 20.013 19.000 0.080 0.000 1.250 90 A HN 0.668 nan 8.150 nan 0.000 0.412 91 K N 2.091 122.399 120.400 -0.153 0.000 2.201 91 K HA 0.447 4.747 4.320 -0.033 0.000 0.278 91 K C -0.955 175.460 176.600 -0.309 0.000 1.027 91 K CA -0.621 55.308 56.287 -0.597 0.000 0.909 91 K CB 0.758 32.982 32.500 -0.459 0.000 1.062 91 K HN 0.625 nan 8.250 nan 0.000 0.465 92 L N 6.037 127.090 121.223 -0.284 0.000 2.342 92 L HA 0.125 4.445 4.340 -0.033 0.000 0.285 92 L C 0.673 177.446 176.870 -0.161 0.000 1.095 92 L CA 0.217 54.981 54.840 -0.127 0.000 0.843 92 L CB 0.185 42.234 42.059 -0.017 0.000 1.201 92 L HN 0.703 nan 8.230 nan 0.000 0.445 93 N N 2.744 121.373 118.700 -0.119 0.000 2.188 93 N HA -0.127 4.593 4.740 -0.033 0.000 0.184 93 N C 0.181 175.640 175.510 -0.085 0.000 1.018 93 N CA 0.958 53.949 53.050 -0.099 0.000 0.858 93 N CB -0.123 38.324 38.487 -0.068 0.000 0.989 93 N HN 0.570 nan 8.380 nan 0.000 0.426 94 N N 0.746 119.402 118.700 -0.074 0.000 2.706 94 N HA 0.243 4.963 4.740 -0.033 0.000 0.240 94 N C -2.253 173.212 175.510 -0.075 0.000 1.039 94 N CA -2.072 50.939 53.050 -0.065 0.000 0.888 94 N CB 1.454 39.915 38.487 -0.043 0.000 1.128 94 N HN -0.134 nan 8.380 nan 0.000 0.512 95 P HA 0.019 nan 4.420 nan 0.000 0.228 95 P C 0.013 177.260 177.300 -0.089 0.000 1.151 95 P CA 0.800 63.811 63.100 -0.148 0.000 0.770 95 P CB 0.414 31.969 31.700 -0.242 0.000 0.786 96 D N -0.997 119.367 120.400 -0.060 0.000 2.363 96 D HA -0.031 4.588 4.640 -0.033 0.000 0.226 96 D C 0.126 176.420 176.300 -0.010 0.000 1.020 96 D CA 0.990 54.972 54.000 -0.030 0.000 0.892 96 D CB -0.221 40.564 40.800 -0.024 0.000 0.900 96 D HN 0.190 nan 8.370 nan 0.000 0.531 97 D N 0.591 120.982 120.400 -0.014 0.000 2.405 97 D HA 0.179 4.799 4.640 -0.033 0.000 0.264 97 D C -1.283 175.014 176.300 -0.004 0.000 1.240 97 D CA -0.654 53.343 54.000 -0.005 0.000 0.893 97 D CB 0.615 41.408 40.800 -0.011 0.000 1.198 97 D HN -0.144 nan 8.370 nan 0.000 0.514 98 V N 1.035 120.954 119.914 0.007 0.000 2.733 98 V HA 0.668 4.768 4.120 -0.033 0.000 0.306 98 V C -1.516 174.564 176.094 -0.023 0.000 1.084 98 V CA -0.700 61.598 62.300 -0.003 0.000 0.905 98 V CB 2.051 33.896 31.823 0.036 0.000 1.010 98 V HN 0.076 nan 8.190 nan 0.000 0.424 99 Q N 5.605 125.369 119.800 -0.061 0.000 2.626 99 Q HA 0.625 4.945 4.340 -0.033 0.000 0.239 99 Q C -0.686 175.213 176.000 -0.169 0.000 1.101 99 Q CA 0.046 55.807 55.803 -0.071 0.000 0.918 99 Q CB 0.978 29.693 28.738 -0.039 0.000 1.151 99 Q HN 0.852 nan 8.270 nan 0.000 0.531 100 L N -0.393 120.654 121.223 -0.294 0.000 2.360 100 L HA 0.534 4.854 4.340 -0.033 0.000 0.271 100 L C 0.611 177.282 176.870 -0.332 0.000 1.057 100 L CA -0.900 53.600 54.840 -0.566 0.000 0.803 100 L CB 1.377 42.582 42.059 -1.423 0.000 1.207 100 L HN 0.290 nan 8.230 nan 0.000 0.445 101 S N 0.169 115.781 115.700 -0.146 0.000 2.572 101 S HA 0.175 4.625 4.470 -0.033 0.000 0.267 101 S C -0.288 174.287 174.600 -0.042 0.000 1.361 101 S CA -0.188 58.032 58.200 0.034 0.000 1.009 101 S CB 0.120 63.407 63.200 0.145 0.000 0.888 101 S HN 0.448 nan 8.310 nan 0.000 0.553 107 W N 0.429 121.812 121.300 0.137 0.000 3.118 107 W HA 0.722 5.365 4.660 -0.028 0.000 0.328 107 W C -1.560 175.078 176.519 0.199 0.000 1.239 107 W CA -0.700 56.757 57.345 0.187 0.000 1.176 107 W CB 0.992 30.436 29.460 -0.026 0.000 1.433 107 W HN -0.220 nan 8.180 nan 0.000 0.562 108 K N 0.655 121.296 120.400 0.402 0.000 2.523 108 K HA 0.326 4.626 4.320 -0.033 0.000 0.257 108 K C -1.953 174.716 176.600 0.116 0.000 0.932 108 K CA -0.491 55.899 56.287 0.172 0.000 0.812 108 K CB 2.574 35.039 32.500 -0.058 0.000 1.326 108 K HN 0.514 nan 8.250 nan 0.000 0.433 109 W N 2.482 123.937 121.300 0.259 0.000 2.361 109 W HA 0.395 5.037 4.660 -0.030 0.000 0.309 109 W C -0.465 176.125 176.519 0.119 0.000 1.122 109 W CA -0.381 57.084 57.345 0.200 0.000 1.208 109 W CB 1.224 30.796 29.460 0.186 0.000 1.246 109 W HN 0.297 nan 8.180 nan 0.000 0.490 110 C N 3.166 122.677 119.300 0.352 0.000 2.481 110 C HA 0.316 4.756 4.460 -0.033 0.000 0.324 110 C C 0.259 175.404 174.990 0.260 0.000 1.170 110 C CA -1.173 57.981 59.018 0.228 0.000 1.361 110 C CB 0.698 28.526 27.740 0.146 0.000 1.977 110 C HN 0.623 nan 8.230 nan 0.000 0.459 111 E N 0.855 121.161 120.200 0.176 0.000 2.425 111 E HA 0.026 4.356 4.350 -0.033 0.000 0.258 111 E C 0.960 177.700 176.600 0.234 0.000 1.151 111 E CA -0.372 56.127 56.400 0.165 0.000 0.958 111 E CB 0.488 30.244 29.700 0.094 0.000 0.968 111 E HN 0.595 nan 8.360 nan 0.000 0.451 112 L N 2.253 123.643 121.223 0.278 0.000 1.991 112 L HA -0.309 4.011 4.340 -0.033 0.000 0.221 112 L C 1.824 178.758 176.870 0.108 0.000 1.079 112 L CA 2.132 57.124 54.840 0.253 0.000 0.778 112 L CB -0.509 41.678 42.059 0.212 0.000 0.893 112 L HN 0.560 nan 8.230 nan 0.000 0.437 113 E N -0.340 119.903 120.200 0.072 0.000 2.085 113 E HA -0.201 4.129 4.350 -0.033 0.000 0.194 113 E C 1.946 178.554 176.600 0.013 0.000 0.994 113 E CA 1.540 57.957 56.400 0.028 0.000 0.801 113 E CB -0.278 29.435 29.700 0.021 0.000 0.743 113 E HN 0.589 nan 8.360 nan 0.000 0.453 114 D N -0.378 120.038 120.400 0.027 0.000 2.183 114 D HA -0.036 4.584 4.640 -0.033 0.000 0.203 114 D C 1.787 178.074 176.300 -0.022 0.000 0.969 114 D CA 1.161 55.158 54.000 -0.005 0.000 0.842 114 D CB -0.199 40.602 40.800 0.001 0.000 0.957 114 D HN 0.192 nan 8.370 nan 0.000 0.484 115 A N 0.894 123.732 122.820 0.030 0.000 1.902 115 A HA -0.118 4.182 4.320 -0.033 0.000 0.217 115 A C 2.338 179.900 177.584 -0.036 0.000 1.181 115 A CA 0.783 52.830 52.037 0.017 0.000 0.623 115 A CB -0.657 18.402 19.000 0.098 0.000 0.818 115 A HN 0.163 nan 8.150 nan 0.000 0.443 116 I N 0.020 120.567 120.570 -0.039 0.000 2.179 116 I HA -0.265 3.885 4.170 -0.033 0.000 0.242 116 I C 3.114 179.202 176.117 -0.048 0.000 1.088 116 I CA 1.736 63.002 61.300 -0.057 0.000 1.357 116 I CB -0.435 37.530 38.000 -0.058 0.000 1.051 116 I HN 0.431 nan 8.210 nan 0.000 0.409 117 K N 1.521 121.893 120.400 -0.047 0.000 2.032 117 K HA -0.185 4.115 4.320 -0.033 0.000 0.209 117 K C 1.879 178.441 176.600 -0.062 0.000 1.048 117 K CA 2.158 58.416 56.287 -0.050 0.000 0.927 117 K CB -1.411 31.059 32.500 -0.051 0.000 0.712 117 K HN 0.732 nan 8.250 nan 0.000 0.441 118 I N -3.385 117.119 120.570 -0.109 0.000 3.226 118 I HA 0.325 4.475 4.170 -0.033 0.000 0.277 118 I C 2.440 178.542 176.117 -0.026 0.000 1.243 118 I CA 0.955 62.158 61.300 -0.161 0.000 1.459 118 I CB 0.151 37.870 38.000 -0.469 0.000 1.093 118 I HN 0.150 nan 8.210 nan 0.000 0.453 119 A N 1.101 123.925 122.820 0.007 0.000 2.014 119 A HA -0.197 4.103 4.320 -0.033 0.000 0.218 119 A C 1.256 178.878 177.584 0.062 0.000 1.163 119 A CA 1.170 53.259 52.037 0.086 0.000 0.652 119 A CB -0.678 18.354 19.000 0.053 0.000 0.808 119 A HN 0.638 nan 8.150 nan 0.000 0.449 120 D N -2.939 117.473 120.400 0.021 0.000 2.720 120 D HA -0.230 4.390 4.640 -0.033 0.000 0.229 120 D C -0.750 175.582 176.300 0.053 0.000 1.198 120 D CA 0.923 54.928 54.000 0.007 0.000 0.639 120 D CB -1.391 39.403 40.800 -0.011 0.000 1.003 120 D HN 0.452 nan 8.370 nan 0.000 0.411 121 Y N -0.971 119.259 120.300 -0.116 0.000 2.298 121 Y HA 0.574 5.105 4.550 -0.032 0.000 0.322 121 Y C 0.724 176.546 175.900 -0.131 0.000 1.138 121 Y CA -0.720 57.300 58.100 -0.134 0.000 1.127 121 Y CB 0.634 39.010 38.460 -0.140 0.000 1.178 121 Y HN -0.038 nan 8.280 nan 0.000 0.428 122 A N 3.831 126.414 122.820 -0.396 0.000 1.903 122 A HA -0.229 4.071 4.320 -0.033 0.000 0.219 122 A C 1.977 179.263 177.584 -0.497 0.000 1.191 122 A CA 2.815 54.621 52.037 -0.385 0.000 0.638 122 A CB -1.023 17.802 19.000 -0.292 0.000 0.823 122 A HN 0.956 nan 8.150 nan 0.000 0.451 123 E N -1.301 118.392 120.200 -0.845 0.000 2.106 123 E HA -0.126 4.204 4.350 -0.033 0.000 0.192 123 E C 1.870 178.209 176.600 -0.434 0.000 0.984 123 E CA 1.907 57.930 56.400 -0.628 0.000 0.806 123 E CB -0.665 28.616 29.700 -0.698 0.000 0.750 123 E HN 0.677 nan 8.360 nan 0.000 0.458 124 M N 0.943 120.310 119.600 -0.388 0.000 2.132 124 M HA 0.142 4.602 4.480 -0.033 0.000 0.263 124 M C 2.478 178.626 176.300 -0.252 0.000 1.065 124 M CA 1.965 57.148 55.300 -0.196 0.000 1.122 124 M CB -0.642 31.965 32.600 0.012 0.000 1.365 124 M HN 0.277 nan 8.290 nan 0.000 0.411 125 G N -1.123 107.539 108.800 -0.230 0.000 2.440 125 G HA2 -0.208 3.732 3.960 -0.033 0.000 0.218 125 G HA3 -0.208 3.732 3.960 -0.033 0.000 0.218 125 G C 1.532 176.298 174.900 -0.223 0.000 1.154 125 G CA 1.166 46.144 45.100 -0.204 0.000 0.767 125 G HN 0.547 nan 8.290 nan 0.000 0.552 126 S N 0.123 115.681 115.700 -0.237 0.000 2.382 126 S HA -0.048 4.402 4.470 -0.033 0.000 0.228 126 S C 2.167 176.616 174.600 -0.251 0.000 1.027 126 S CA 1.006 59.078 58.200 -0.214 0.000 0.991 126 S CB -0.242 62.831 63.200 -0.212 0.000 0.823 126 S HN 0.365 nan 8.310 nan 0.000 0.469 127 L N 1.376 122.402 121.223 -0.329 0.000 2.017 127 L HA -0.057 4.263 4.340 -0.033 0.000 0.208 127 L C 2.035 178.542 176.870 -0.606 0.000 1.073 127 L CA 1.333 55.880 54.840 -0.489 0.000 0.745 127 L CB -0.269 41.467 42.059 -0.540 0.000 0.894 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 L N -0.587 120.326 121.223 -0.517 0.000 2.083 128 L HA -0.214 4.105 4.340 -0.033 0.000 0.209 128 L C 2.838 179.545 176.870 -0.272 0.000 1.083 128 L CA 1.249 55.767 54.840 -0.537 0.000 0.752 128 L CB -0.525 41.193 42.059 -0.568 0.000 0.899 128 L HN 0.261 nan 8.230 nan 0.000 0.433 129 R N 0.343 120.734 120.500 -0.183 0.000 2.081 129 R HA -0.173 4.147 4.340 -0.033 0.000 0.235 129 R C 2.721 179.020 176.300 -0.001 0.000 1.131 129 R CA 1.751 57.812 56.100 -0.065 0.000 0.960 129 R CB -0.468 29.790 30.300 -0.070 0.000 0.856 129 R HN 0.335 nan 8.270 nan 0.000 0.436 130 K N 0.985 121.366 120.400 -0.033 0.000 2.063 130 K HA -0.129 4.171 4.320 -0.033 0.000 0.208 130 K C 1.809 178.579 176.600 0.283 0.000 1.048 130 K CA 1.759 58.093 56.287 0.079 0.000 0.928 130 K CB -1.216 31.304 32.500 0.033 0.000 0.713 130 K HN 0.247 nan 8.250 nan 0.000 0.442 131 F N 1.091 121.034 119.950 -0.011 0.000 2.234 131 F HA -0.153 4.354 4.527 -0.034 0.000 0.299 131 F C 2.774 178.658 175.800 0.139 0.000 1.087 131 F CA 0.659 58.690 58.000 0.052 0.000 1.340 131 F CB 0.211 39.217 39.000 0.011 0.000 1.031 131 F HN 0.161 nan 8.300 nan 0.000 0.500 132 S N 0.268 116.151 115.700 0.304 0.000 2.368 132 S HA -0.147 4.303 4.470 -0.033 0.000 0.224 132 S C 2.242 176.928 174.600 0.144 0.000 1.029 132 S CA 0.971 59.315 58.200 0.239 0.000 0.988 132 S CB -0.371 62.952 63.200 0.205 0.000 0.838 132 S HN 0.377 nan 8.310 nan 0.000 0.462 133 A N 0.841 123.742 122.820 0.136 0.000 1.930 133 A HA -0.020 4.280 4.320 -0.033 0.000 0.217 133 A C 1.867 179.500 177.584 0.083 0.000 1.175 133 A CA 1.185 53.274 52.037 0.086 0.000 0.627 133 A CB -0.821 18.225 19.000 0.076 0.000 0.815 133 A HN 0.513 nan 8.150 nan 0.000 0.443 134 F N 0.698 120.654 119.950 0.009 0.000 2.095 134 F HA -0.178 4.329 4.527 -0.033 0.000 0.298 134 F C 1.817 177.564 175.800 -0.089 0.000 1.104 134 F CA 1.886 59.861 58.000 -0.042 0.000 1.232 134 F CB -0.291 38.665 39.000 -0.072 0.000 0.987 134 F HN 0.137 nan 8.300 nan 0.000 0.475 135 L N -0.038 121.182 121.223 -0.005 0.000 2.191 135 L HA -0.090 4.230 4.340 -0.033 0.000 0.212 135 L C 1.776 178.551 176.870 -0.158 0.000 1.103 135 L CA 0.382 55.133 54.840 -0.149 0.000 0.769 135 L CB -1.138 40.853 42.059 -0.113 0.000 0.908 135 L HN 0.271 nan 8.230 nan 0.000 0.438 136 A N 0.000 122.758 122.820 -0.103 0.000 2.254 136 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 136 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 136 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486