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 1s89_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 4.200 124.408 120.200 0.014 0.000 2.452 2 E HA 0.267 4.617 4.350 -0.000 0.000 0.261 2 E C -1.159 175.442 176.600 0.003 0.000 0.987 2 E CA 0.451 56.858 56.400 0.013 0.000 0.926 2 E CB 0.582 30.297 29.700 0.026 0.000 0.934 2 E HN 0.537 nan 8.360 nan 0.000 0.452 3 L N 1.820 123.045 121.223 0.003 0.000 2.381 3 L HA 0.439 4.778 4.340 -0.000 0.000 0.268 3 L C 0.436 177.318 176.870 0.020 0.000 0.997 3 L CA -0.508 54.333 54.840 0.000 0.000 0.818 3 L CB 2.226 44.279 42.059 -0.010 0.000 1.310 3 L HN 0.450 nan 8.230 nan 0.000 0.416 4 T N -0.231 114.343 114.554 0.034 0.000 2.724 4 T HA 0.712 5.061 4.350 -0.000 0.000 0.274 4 T C -0.775 173.955 174.700 0.050 0.000 0.984 4 T CA -0.174 61.954 62.100 0.046 0.000 1.024 4 T CB 1.960 70.868 68.868 0.066 0.000 1.320 4 T HN 0.761 nan 8.240 nan 0.000 0.555 5 T N -0.268 114.317 114.554 0.052 0.000 2.906 5 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 5 T C -0.817 173.915 174.700 0.053 0.000 1.061 5 T CA -0.917 61.213 62.100 0.049 0.000 1.000 5 T CB 1.865 70.753 68.868 0.034 0.000 1.103 5 T HN 0.722 nan 8.240 nan 0.000 0.486 6 R N 0.373 120.904 120.500 0.052 0.000 2.795 6 R HA 0.633 4.973 4.340 -0.000 0.000 0.275 6 R C -1.290 175.024 176.300 0.024 0.000 0.981 6 R CA -0.588 55.535 56.100 0.040 0.000 0.917 6 R CB 2.173 32.504 30.300 0.052 0.000 1.202 6 R HN 0.790 nan 8.270 nan 0.000 0.469 7 T N 4.510 119.071 114.554 0.011 0.000 2.758 7 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 7 T C -0.149 174.551 174.700 -0.000 0.000 0.981 7 T CA -0.548 61.554 62.100 0.003 0.000 0.965 7 T CB 0.583 69.450 68.868 -0.001 0.000 0.927 7 T HN 0.314 nan 8.240 nan 0.000 0.448 8 L N 6.775 127.997 121.223 -0.002 0.000 2.361 8 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 8 L C -1.625 175.243 176.870 -0.003 0.000 1.113 8 L CA -1.966 52.871 54.840 -0.005 0.000 0.849 8 L CB 0.227 42.275 42.059 -0.018 0.000 1.155 8 L HN 0.329 nan 8.230 nan 0.000 0.452 9 P HA -0.006 nan 4.420 nan 0.000 0.271 9 P C 0.238 177.545 177.300 0.012 0.000 1.233 9 P CA -0.235 62.882 63.100 0.029 0.000 0.789 9 P CB 1.079 32.824 31.700 0.075 0.000 0.951 10 A N 2.496 125.325 122.820 0.014 0.000 1.933 10 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 10 A C 1.586 179.205 177.584 0.057 0.000 1.175 10 A CA 1.085 53.136 52.037 0.022 0.000 0.628 10 A CB -0.602 18.409 19.000 0.018 0.000 0.814 10 A HN 0.544 nan 8.150 nan 0.000 0.444 11 R N 1.334 121.857 120.500 0.038 0.000 2.235 11 R HA 0.173 4.513 4.340 -0.000 0.000 0.338 11 R C -0.749 175.590 176.300 0.064 0.000 1.087 11 R CA -0.464 55.667 56.100 0.052 0.000 0.948 11 R CB 0.280 30.549 30.300 -0.052 0.000 1.099 11 R HN 0.163 nan 8.270 nan 0.000 0.483 12 K N 2.728 123.240 120.400 0.187 0.000 2.237 12 K HA 0.099 4.419 4.320 -0.000 0.000 0.270 12 K C -0.498 176.054 176.600 -0.080 0.000 1.015 12 K CA -0.334 55.917 56.287 -0.060 0.000 0.949 12 K CB 0.760 33.002 32.500 -0.430 0.000 0.976 12 K HN 0.545 nan 8.250 nan 0.000 0.472 13 H N 1.259 120.354 119.070 0.041 0.000 2.685 13 H HA 0.299 4.855 4.556 -0.000 0.000 0.286 13 H C -0.467 174.908 175.328 0.079 0.000 1.102 13 H CA -0.465 55.666 56.048 0.138 0.000 1.254 13 H CB 0.053 29.845 29.762 0.050 0.000 1.397 13 H HN 0.247 nan 8.280 nan 0.000 0.473 14 I N 2.275 122.982 120.570 0.229 0.000 2.385 14 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 14 I C 0.344 176.588 176.117 0.211 0.000 0.988 14 I CA -0.370 61.034 61.300 0.173 0.000 1.265 14 I CB 1.495 39.599 38.000 0.174 0.000 1.388 14 I HN 0.620 nan 8.210 nan 0.000 0.480 15 A N 7.456 130.339 122.820 0.106 0.000 2.288 15 A HA 0.834 5.154 4.320 -0.000 0.000 0.320 15 A C -0.760 176.837 177.584 0.022 0.000 1.217 15 A CA -0.507 51.574 52.037 0.073 0.000 0.840 15 A CB 0.401 19.387 19.000 -0.023 0.000 1.179 15 A HN 0.670 nan 8.150 nan 0.000 0.504 16 L N 3.308 124.540 121.223 0.015 0.000 2.325 16 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 16 L C -0.935 175.884 176.870 -0.085 0.000 1.004 16 L CA -0.729 54.084 54.840 -0.045 0.000 0.823 16 L CB 1.759 43.819 42.059 0.001 0.000 1.236 16 L HN 0.440 nan 8.230 nan 0.000 0.415 17 V N 1.931 121.764 119.914 -0.136 0.000 2.841 17 V HA 0.908 5.028 4.120 -0.000 0.000 0.310 17 V C -0.561 175.554 176.094 0.034 0.000 1.090 17 V CA -0.578 61.632 62.300 -0.151 0.000 0.930 17 V CB 1.999 33.501 31.823 -0.535 0.000 1.014 17 V HN 0.841 nan 8.190 nan 0.000 0.425 18 A N 1.887 124.776 122.820 0.116 0.000 2.517 18 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 18 A C -1.024 176.750 177.584 0.317 0.000 1.050 18 A CA -0.580 51.603 52.037 0.243 0.000 0.694 18 A CB 0.970 20.079 19.000 0.182 0.000 1.277 18 A HN 0.968 nan 8.150 nan 0.000 0.400 19 H N 0.795 120.071 119.070 0.343 0.000 2.607 19 H HA 0.089 4.645 4.556 -0.000 0.000 0.367 19 H C 0.334 175.791 175.328 0.214 0.000 1.181 19 H CA -0.524 55.693 56.048 0.282 0.000 1.402 19 H CB 0.993 30.936 29.762 0.301 0.000 1.474 19 H HN 0.775 nan 8.280 nan 0.000 0.596 20 D N 1.086 121.664 120.400 0.297 0.000 2.154 20 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 20 D C 1.673 178.017 176.300 0.074 0.000 1.003 20 D CA 1.756 55.835 54.000 0.131 0.000 0.849 20 D CB -0.393 40.417 40.800 0.017 0.000 0.942 20 D HN 0.621 nan 8.370 nan 0.000 0.446 21 H N -1.291 117.850 119.070 0.118 0.000 2.543 21 H HA 0.042 4.598 4.556 -0.000 0.000 0.286 21 H C 1.631 177.010 175.328 0.084 0.000 1.037 21 H CA 0.639 56.736 56.048 0.082 0.000 1.250 21 H CB -0.095 29.700 29.762 0.055 0.000 1.373 21 H HN 0.200 nan 8.280 nan 0.000 0.580 22 C N -0.504 118.932 119.300 0.228 0.000 3.183 22 C HA 0.154 4.614 4.460 -0.000 0.000 0.285 22 C C 2.065 177.188 174.990 0.222 0.000 1.313 22 C CA -0.638 58.498 59.018 0.197 0.000 1.711 22 C CB -0.023 27.845 27.740 0.213 0.000 2.135 22 C HN 0.505 nan 8.230 nan 0.000 0.651 23 K N 1.405 121.912 120.400 0.178 0.000 2.026 23 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 23 K C 2.634 179.320 176.600 0.145 0.000 1.048 23 K CA 2.080 58.459 56.287 0.153 0.000 0.929 23 K CB -0.263 32.303 32.500 0.110 0.000 0.713 23 K HN 0.585 nan 8.250 nan 0.000 0.439 24 Q N 1.129 120.999 119.800 0.117 0.000 2.096 24 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 24 Q C 1.943 178.033 176.000 0.149 0.000 0.982 24 Q CA 2.141 58.009 55.803 0.108 0.000 0.850 24 Q CB -0.747 28.037 28.738 0.076 0.000 0.901 24 Q HN 0.372 nan 8.270 nan 0.000 0.422 25 M N -0.654 119.049 119.600 0.171 0.000 2.065 25 M HA -0.108 4.371 4.480 -0.000 0.000 0.259 25 M C 2.413 178.927 176.300 0.357 0.000 1.069 25 M CA 1.857 57.288 55.300 0.217 0.000 1.110 25 M CB -0.237 32.456 32.600 0.156 0.000 1.328 25 M HN 0.508 nan 8.290 nan 0.000 0.405 26 L N 0.431 121.892 121.223 0.397 0.000 2.046 26 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 26 L C 2.288 179.341 176.870 0.305 0.000 1.077 26 L CA 1.775 56.818 54.840 0.339 0.000 0.747 26 L CB -0.544 41.577 42.059 0.102 0.000 0.896 26 L HN 0.264 nan 8.230 nan 0.000 0.432 27 M N -1.009 118.722 119.600 0.218 0.000 2.065 27 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 27 M C 2.388 178.796 176.300 0.180 0.000 1.069 27 M CA 2.006 57.406 55.300 0.166 0.000 1.110 27 M CB -1.600 31.070 32.600 0.118 0.000 1.328 27 M HN 0.286 nan 8.290 nan 0.000 0.405 28 S N -0.613 115.203 115.700 0.192 0.000 2.382 28 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 28 S C 1.504 176.235 174.600 0.220 0.000 1.027 28 S CA 1.236 59.536 58.200 0.167 0.000 0.991 28 S CB -0.522 62.771 63.200 0.155 0.000 0.823 28 S HN 0.609 nan 8.310 nan 0.000 0.469 29 W N 2.218 123.615 121.300 0.162 0.000 2.358 29 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 29 W C 1.995 178.671 176.519 0.261 0.000 1.208 29 W CA 0.911 58.404 57.345 0.247 0.000 1.274 29 W CB -0.543 29.081 29.460 0.274 0.000 1.138 29 W HN -0.008 nan 8.180 nan 0.000 0.515 30 V N 1.024 121.123 119.914 0.309 0.000 2.295 30 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 30 V C 2.120 178.201 176.094 -0.021 0.000 1.049 30 V CA 2.471 64.835 62.300 0.106 0.000 1.024 30 V CB -0.911 31.014 31.823 0.170 0.000 0.648 30 V HN 0.207 nan 8.190 nan 0.000 0.447 31 E N -0.126 120.079 120.200 0.009 0.000 2.077 31 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 31 E C 2.378 178.907 176.600 -0.119 0.000 0.989 31 E CA 1.097 57.476 56.400 -0.036 0.000 0.800 31 E CB -0.217 29.479 29.700 -0.006 0.000 0.746 31 E HN 0.538 nan 8.360 nan 0.000 0.452 32 R N 0.044 120.437 120.500 -0.178 0.000 2.237 32 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 32 R C 1.169 177.103 176.300 -0.609 0.000 1.080 32 R CA 0.759 56.648 56.100 -0.351 0.000 0.995 32 R CB 0.014 30.090 30.300 -0.373 0.000 0.875 32 R HN 0.335 nan 8.270 nan 0.000 0.462 33 H N -0.785 118.051 119.070 -0.390 0.000 2.674 33 H HA 0.069 4.625 4.556 -0.000 0.000 0.274 33 H C 1.348 176.519 175.328 -0.262 0.000 1.121 33 H CA -0.106 55.685 56.048 -0.427 0.000 1.132 33 H CB 0.802 30.076 29.762 -0.815 0.000 1.606 33 H HN 0.246 nan 8.280 nan 0.000 0.558 34 Q N 1.845 121.576 119.800 -0.114 0.000 2.133 34 Q HA -0.109 4.231 4.340 -0.000 0.000 0.208 34 Q C -0.939 175.040 176.000 -0.036 0.000 0.991 34 Q CA 1.783 57.553 55.803 -0.056 0.000 0.867 34 Q CB -0.305 28.403 28.738 -0.050 0.000 0.911 34 Q HN 0.275 nan 8.270 nan 0.000 0.417 35 P HA -0.199 nan 4.420 nan 0.000 0.214 35 P C 1.263 178.562 177.300 -0.002 0.000 1.163 35 P CA 1.100 64.181 63.100 -0.033 0.000 0.889 35 P CB -0.174 31.497 31.700 -0.049 0.000 0.790 36 L N -1.010 120.221 121.223 0.014 0.000 2.056 36 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 36 L C 2.140 179.124 176.870 0.190 0.000 1.078 36 L CA 1.698 56.592 54.840 0.089 0.000 0.749 36 L CB -1.479 40.626 42.059 0.077 0.000 0.901 36 L HN -0.112 nan 8.230 nan 0.000 0.433 37 L N -0.584 120.718 121.223 0.132 0.000 2.131 37 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 37 L C 2.452 179.414 176.870 0.152 0.000 1.092 37 L CA 1.268 56.222 54.840 0.190 0.000 0.759 37 L CB -0.604 41.508 42.059 0.089 0.000 0.903 37 L HN 0.383 nan 8.230 nan 0.000 0.435 38 E N -0.051 120.187 120.200 0.063 0.000 2.204 38 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 38 E C 1.841 178.426 176.600 -0.026 0.000 0.990 38 E CA 0.848 57.257 56.400 0.015 0.000 0.821 38 E CB -0.089 29.606 29.700 -0.008 0.000 0.750 38 E HN 0.616 nan 8.360 nan 0.000 0.477 39 Q N -0.159 119.597 119.800 -0.074 0.000 2.482 39 Q HA 0.001 4.341 4.340 -0.000 0.000 0.209 39 Q C 0.331 176.072 176.000 -0.433 0.000 0.961 39 Q CA 0.444 56.105 55.803 -0.238 0.000 0.945 39 Q CB 0.206 28.766 28.738 -0.297 0.000 1.012 39 Q HN 0.313 nan 8.270 nan 0.000 0.515 40 H N -1.158 117.922 119.070 0.016 0.000 2.824 40 H HA 0.390 4.946 4.556 -0.000 0.000 0.345 40 H C -0.672 174.626 175.328 -0.050 0.000 1.252 40 H CA -0.935 55.103 56.048 -0.016 0.000 1.246 40 H CB 1.512 31.307 29.762 0.054 0.000 1.908 40 H HN -0.210 nan 8.280 nan 0.000 0.601 41 V N 2.877 122.820 119.914 0.047 0.000 2.370 41 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 41 V C 0.277 176.415 176.094 0.074 0.000 1.029 41 V CA -0.546 61.737 62.300 -0.027 0.000 0.870 41 V CB 0.848 32.593 31.823 -0.130 0.000 0.984 41 V HN 0.301 nan 8.190 nan 0.000 0.451 42 L N 5.448 126.650 121.223 -0.035 0.000 2.325 42 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 42 L C -1.001 175.759 176.870 -0.184 0.000 1.023 42 L CA -0.591 54.259 54.840 0.017 0.000 0.811 42 L CB 1.443 43.518 42.059 0.026 0.000 1.249 42 L HN 0.517 nan 8.230 nan 0.000 0.431 43 Y N 0.938 121.259 120.300 0.034 0.000 2.576 43 Y HA 0.835 5.384 4.550 -0.000 0.000 0.346 43 Y C 0.067 175.964 175.900 -0.006 0.000 1.018 43 Y CA -0.771 57.337 58.100 0.014 0.000 1.050 43 Y CB 2.326 40.792 38.460 0.011 0.000 1.280 43 Y HN 0.669 nan 8.280 nan 0.000 0.474 44 A N -0.091 122.808 122.820 0.131 0.000 2.566 44 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 44 A C -0.822 176.775 177.584 0.022 0.000 1.071 44 A CA -0.691 51.374 52.037 0.047 0.000 0.658 44 A CB 0.352 19.369 19.000 0.028 0.000 1.285 44 A HN 0.722 nan 8.150 nan 0.000 0.427 45 T N -0.428 114.117 114.554 -0.015 0.000 2.868 45 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 45 T C 1.633 176.337 174.700 0.008 0.000 1.028 45 T CA 0.254 62.346 62.100 -0.014 0.000 1.059 45 T CB 0.932 69.779 68.868 -0.035 0.000 0.991 45 T HN 1.941 nan 8.240 nan 0.000 0.531 46 G N 1.635 110.442 108.800 0.012 0.000 2.766 46 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.222 46 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.222 46 G C 1.470 176.382 174.900 0.021 0.000 1.225 46 G CA 1.779 46.889 45.100 0.017 0.000 0.784 46 G HN 0.802 nan 8.290 nan 0.000 0.631 47 T N 0.462 115.033 114.554 0.029 0.000 2.701 47 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 47 T C 2.596 177.318 174.700 0.036 0.000 1.040 47 T CA 1.951 64.071 62.100 0.034 0.000 1.147 47 T CB -0.817 68.079 68.868 0.046 0.000 0.865 47 T HN 0.335 nan 8.240 nan 0.000 0.426 48 T N 1.381 115.960 114.554 0.041 0.000 2.665 48 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 48 T C 2.273 176.992 174.700 0.031 0.000 1.035 48 T CA 1.468 63.593 62.100 0.041 0.000 1.151 48 T CB -0.986 67.902 68.868 0.033 0.000 0.862 48 T HN 0.539 nan 8.240 nan 0.000 0.438 49 G N 1.844 110.657 108.800 0.022 0.000 2.418 49 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 49 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 49 G C 1.680 176.588 174.900 0.014 0.000 1.158 49 G CA 0.604 45.714 45.100 0.017 0.000 0.771 49 G HN 0.404 nan 8.290 nan 0.000 0.545 50 N N 0.405 119.114 118.700 0.015 0.000 2.120 50 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 50 N C 2.379 177.899 175.510 0.017 0.000 1.024 50 N CA 0.782 53.840 53.050 0.012 0.000 0.852 50 N CB -0.244 38.250 38.487 0.013 0.000 1.003 50 N HN 0.283 nan 8.380 nan 0.000 0.424 51 L N 0.979 122.216 121.223 0.024 0.000 2.042 51 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 51 L C 2.321 179.209 176.870 0.030 0.000 1.076 51 L CA 0.930 55.787 54.840 0.029 0.000 0.749 51 L CB -0.416 41.665 42.059 0.038 0.000 0.893 51 L HN 0.118 nan 8.230 nan 0.000 0.432 52 I N -0.200 120.390 120.570 0.033 0.000 2.127 52 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 52 I C 2.823 178.954 176.117 0.023 0.000 1.075 52 I CA 1.819 63.141 61.300 0.036 0.000 1.334 52 I CB -0.370 37.654 38.000 0.041 0.000 1.040 52 I HN 0.379 nan 8.210 nan 0.000 0.405 53 S N 1.106 116.815 115.700 0.014 0.000 2.383 53 S HA -0.167 4.302 4.470 -0.000 0.000 0.227 53 S C 2.271 176.874 174.600 0.006 0.000 1.026 53 S CA 1.107 59.310 58.200 0.005 0.000 0.981 53 S CB -0.786 62.412 63.200 -0.004 0.000 0.818 53 S HN 0.483 nan 8.310 nan 0.000 0.472 54 R N 0.692 121.197 120.500 0.009 0.000 2.328 54 R HA 0.671 5.011 4.340 -0.000 0.000 0.200 54 R C 1.783 178.090 176.300 0.011 0.000 0.983 54 R CA 0.998 57.103 56.100 0.008 0.000 1.062 54 R CB -1.443 28.863 30.300 0.010 0.000 0.956 54 R HN 0.784 nan 8.270 nan 0.000 0.479 55 A N -1.596 121.231 122.820 0.013 0.000 2.141 55 A HA 0.112 4.432 4.320 -0.000 0.000 0.196 55 A C 2.000 179.591 177.584 0.011 0.000 1.502 55 A CA 1.131 53.177 52.037 0.015 0.000 1.075 55 A CB 0.283 19.297 19.000 0.023 0.000 1.217 55 A HN 0.547 nan 8.150 nan 0.000 0.477 56 T N -5.046 109.514 114.554 0.011 0.000 2.985 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.254 56 T C 1.545 176.244 174.700 -0.000 0.000 1.021 56 T CA 1.203 63.306 62.100 0.006 0.000 0.957 56 T CB 0.429 69.303 68.868 0.011 0.000 1.047 56 T HN 1.750 nan 8.240 nan 0.000 0.511 57 G N 1.864 110.664 108.800 -0.000 0.000 2.189 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 57 G C 0.119 175.015 174.900 -0.008 0.000 0.975 57 G CA 0.553 45.650 45.100 -0.005 0.000 0.644 57 G HN 0.589 nan 8.290 nan 0.000 0.537 58 M N 0.312 119.909 119.600 -0.005 0.000 2.228 58 M HA 0.143 4.623 4.480 -0.000 0.000 0.326 58 M C 0.850 177.140 176.300 -0.017 0.000 1.122 58 M CA -0.159 55.136 55.300 -0.008 0.000 1.161 58 M CB 0.516 33.117 32.600 0.001 0.000 1.437 58 M HN 0.266 nan 8.290 nan 0.000 0.465 59 N N 1.306 119.990 118.700 -0.027 0.000 2.411 59 N HA 0.299 5.039 4.740 -0.000 0.000 0.259 59 N C -1.825 173.646 175.510 -0.064 0.000 1.103 59 N CA -0.265 52.758 53.050 -0.045 0.000 0.954 59 N CB 0.683 39.138 38.487 -0.054 0.000 1.085 59 N HN 0.293 nan 8.380 nan 0.000 0.485 60 V N 3.825 123.698 119.914 -0.068 0.000 2.483 60 V HA 0.207 4.327 4.120 -0.000 0.000 0.297 60 V C -0.360 175.664 176.094 -0.116 0.000 1.027 60 V CA -1.139 61.108 62.300 -0.087 0.000 0.855 60 V CB 1.518 33.320 31.823 -0.035 0.000 0.995 60 V HN 0.668 nan 8.190 nan 0.000 0.424 61 N N 4.087 122.653 118.700 -0.224 0.000 2.421 61 N HA 0.314 5.054 4.740 -0.000 0.000 0.260 61 N C 0.165 175.635 175.510 -0.066 0.000 1.173 61 N CA 0.069 52.995 53.050 -0.207 0.000 0.960 61 N CB 1.608 39.813 38.487 -0.471 0.000 1.273 61 N HN 0.845 nan 8.380 nan 0.000 0.497 62 A N 3.875 126.680 122.820 -0.026 0.000 2.320 62 A HA 0.419 4.738 4.320 -0.000 0.000 0.287 62 A C 0.818 178.416 177.584 0.024 0.000 1.181 62 A CA -0.475 51.567 52.037 0.008 0.000 0.831 62 A CB 0.584 19.585 19.000 0.002 0.000 1.102 62 A HN 0.468 nan 8.150 nan 0.000 0.513 63 M N 1.527 121.149 119.600 0.036 0.000 2.066 63 M HA 0.410 4.890 4.480 -0.000 0.000 0.203 63 M C 0.406 176.715 176.300 0.015 0.000 1.145 63 M CA -0.297 55.021 55.300 0.030 0.000 1.084 63 M CB -0.595 32.020 32.600 0.026 0.000 1.177 63 M HN 0.542 nan 8.290 nan 0.000 0.588 64 L N 0.112 121.341 121.223 0.009 0.000 2.466 64 L HA 0.169 4.509 4.340 -0.000 0.000 0.257 64 L C 0.914 177.790 176.870 0.009 0.000 1.189 64 L CA -0.286 54.559 54.840 0.009 0.000 0.813 64 L CB 0.754 42.817 42.059 0.006 0.000 1.118 64 L HN 0.669 nan 8.230 nan 0.000 0.471 65 S N 0.534 116.243 115.700 0.015 0.000 2.563 65 S HA 0.042 4.512 4.470 -0.000 0.000 0.284 65 S C 1.291 175.905 174.600 0.024 0.000 1.331 65 S CA 0.103 58.318 58.200 0.024 0.000 1.047 65 S CB 1.082 64.299 63.200 0.029 0.000 0.859 65 S HN 0.754 nan 8.310 nan 0.000 0.514 66 G N 4.908 113.730 108.800 0.035 0.000 2.491 66 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 66 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 66 G C -1.075 173.854 174.900 0.049 0.000 1.180 66 G CA 0.965 46.089 45.100 0.040 0.000 0.774 66 G HN 0.676 nan 8.290 nan 0.000 0.562 67 P HA -0.012 nan 4.420 nan 0.000 0.225 67 P C 1.698 179.017 177.300 0.031 0.000 1.148 67 P CA 0.949 64.077 63.100 0.046 0.000 0.779 67 P CB 0.093 31.818 31.700 0.043 0.000 0.780 68 M N -2.762 116.853 119.600 0.026 0.000 2.428 68 M HA 0.356 4.836 4.480 -0.000 0.000 0.239 68 M C 1.209 177.516 176.300 0.012 0.000 1.121 68 M CA 0.635 55.946 55.300 0.018 0.000 1.019 68 M CB -0.398 32.211 32.600 0.016 0.000 1.485 68 M HN 0.133 nan 8.290 nan 0.000 0.484 69 G N -0.775 108.032 108.800 0.011 0.000 2.318 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.172 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.172 69 G C 0.995 175.891 174.900 -0.007 0.000 1.002 69 G CA 0.026 45.128 45.100 0.003 0.000 0.697 69 G HN 0.445 nan 8.290 nan 0.000 0.483 70 G N 1.104 109.900 108.800 -0.007 0.000 2.476 70 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 70 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 70 G C 1.254 176.122 174.900 -0.053 0.000 1.164 70 G CA 1.909 46.995 45.100 -0.023 0.000 0.768 70 G HN 0.428 nan 8.290 nan 0.000 0.560 71 D N 0.401 120.768 120.400 -0.056 0.000 2.123 71 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 71 D C 2.671 178.933 176.300 -0.063 0.000 0.992 71 D CA 0.999 54.945 54.000 -0.089 0.000 0.833 71 D CB -0.297 40.477 40.800 -0.043 0.000 0.954 71 D HN 0.439 nan 8.370 nan 0.000 0.455 72 Q N 0.113 119.893 119.800 -0.034 0.000 2.172 72 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 72 Q C 2.216 178.189 176.000 -0.044 0.000 0.964 72 Q CA 0.685 56.471 55.803 -0.029 0.000 0.855 72 Q CB -0.043 28.687 28.738 -0.014 0.000 0.918 72 Q HN 0.442 nan 8.270 nan 0.000 0.444 73 Q N -0.024 119.750 119.800 -0.044 0.000 2.084 73 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 73 Q C 2.237 178.191 176.000 -0.077 0.000 0.978 73 Q CA 1.397 57.170 55.803 -0.050 0.000 0.844 73 Q CB 0.012 28.731 28.738 -0.032 0.000 0.898 73 Q HN 0.196 nan 8.270 nan 0.000 0.426 74 V N 0.448 120.310 119.914 -0.086 0.000 2.343 74 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 74 V C 2.214 178.237 176.094 -0.118 0.000 1.051 74 V CA 1.937 64.167 62.300 -0.116 0.000 1.036 74 V CB -1.191 30.552 31.823 -0.133 0.000 0.654 74 V HN 0.538 nan 8.190 nan 0.000 0.451 75 G N -0.195 108.553 108.800 -0.088 0.000 2.459 75 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 75 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 75 G C 1.806 176.648 174.900 -0.095 0.000 1.183 75 G CA 1.186 46.247 45.100 -0.065 0.000 0.776 75 G HN 0.608 nan 8.290 nan 0.000 0.552 76 A N 0.649 123.410 122.820 -0.098 0.000 1.883 76 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 76 A C 2.483 179.950 177.584 -0.194 0.000 1.186 76 A CA 1.562 53.523 52.037 -0.126 0.000 0.624 76 A CB -0.530 18.412 19.000 -0.098 0.000 0.822 76 A HN 0.370 nan 8.150 nan 0.000 0.444 77 L N -0.655 120.451 121.223 -0.195 0.000 2.042 77 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 77 L C 2.541 179.224 176.870 -0.312 0.000 1.076 77 L CA 1.483 56.170 54.840 -0.256 0.000 0.749 77 L CB -0.596 41.296 42.059 -0.279 0.000 0.893 77 L HN 0.415 nan 8.230 nan 0.000 0.432 78 I N -0.257 120.147 120.570 -0.276 0.000 2.142 78 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 78 I C 2.811 178.588 176.117 -0.568 0.000 1.078 78 I CA 1.730 62.849 61.300 -0.302 0.000 1.343 78 I CB -0.444 37.464 38.000 -0.154 0.000 1.046 78 I HN 0.361 nan 8.210 nan 0.000 0.405 79 S N 0.337 115.664 115.700 -0.621 0.000 2.419 79 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 79 S C 1.653 175.630 174.600 -1.039 0.000 1.019 79 S CA 1.239 58.765 58.200 -1.124 0.000 0.982 79 S CB -0.547 62.407 63.200 -0.410 0.000 0.789 79 S HN 0.517 nan 8.310 nan 0.000 0.490 80 E N 0.869 120.703 120.200 -0.611 0.000 2.502 80 E HA 0.257 4.607 4.350 -0.000 0.000 0.194 80 E C 1.165 177.493 176.600 -0.453 0.000 1.062 80 E CA 0.166 56.285 56.400 -0.469 0.000 0.867 80 E CB -0.292 29.219 29.700 -0.315 0.000 0.888 80 E HN 0.731 nan 8.360 nan 0.000 0.510 81 G N 1.917 110.404 108.800 -0.523 0.000 2.147 81 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 81 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 81 G C 0.693 175.398 174.900 -0.325 0.000 1.005 81 G CA 0.623 45.489 45.100 -0.389 0.000 0.713 81 G HN 0.267 nan 8.290 nan 0.000 0.515 82 K N -0.859 119.325 120.400 -0.359 0.000 2.367 82 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 82 K C 0.663 176.983 176.600 -0.466 0.000 1.027 82 K CA 0.159 56.192 56.287 -0.423 0.000 1.075 82 K CB 0.751 33.022 32.500 -0.382 0.000 0.845 82 K HN 0.351 nan 8.250 nan 0.000 0.529 83 I N 1.514 121.878 120.570 -0.344 0.000 2.433 83 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 83 I C 0.125 176.163 176.117 -0.133 0.000 1.001 83 I CA -0.152 60.997 61.300 -0.252 0.000 1.119 83 I CB 1.777 39.628 38.000 -0.247 0.000 1.289 83 I HN -0.001 nan 8.210 nan 0.000 0.438 84 D N 4.071 124.444 120.400 -0.045 0.000 2.422 84 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 84 D C 0.199 176.494 176.300 -0.008 0.000 1.047 84 D CA 0.890 54.877 54.000 -0.022 0.000 0.885 84 D CB 1.641 42.440 40.800 -0.001 0.000 1.035 84 D HN 0.173 nan 8.370 nan 0.000 0.502 85 V N 1.631 121.550 119.914 0.008 0.000 2.760 85 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 85 V C -1.183 174.943 176.094 0.053 0.000 1.077 85 V CA -0.963 61.367 62.300 0.050 0.000 0.910 85 V CB 2.976 34.853 31.823 0.090 0.000 1.008 85 V HN -0.056 nan 8.190 nan 0.000 0.424 86 L N 5.758 127.018 121.223 0.062 0.000 2.349 86 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 86 L C -1.039 175.866 176.870 0.057 0.000 0.996 86 L CA -0.068 54.802 54.840 0.050 0.000 0.825 86 L CB 1.456 43.550 42.059 0.058 0.000 1.243 86 L HN 0.482 nan 8.230 nan 0.000 0.412 87 I N 6.559 127.128 120.570 -0.002 0.000 2.371 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 87 I C -0.948 175.131 176.117 -0.064 0.000 1.031 87 I CA -0.088 61.141 61.300 -0.119 0.000 1.180 87 I CB 0.717 38.520 38.000 -0.328 0.000 1.336 87 I HN 0.620 nan 8.210 nan 0.000 0.467 88 F N 6.811 126.709 119.950 -0.085 0.000 2.430 88 F HA 0.453 4.980 4.527 -0.000 0.000 0.362 88 F C -0.730 175.218 175.800 0.247 0.000 1.103 88 F CA -0.753 57.255 58.000 0.012 0.000 1.045 88 F CB 0.921 39.961 39.000 0.067 0.000 1.276 88 F HN 0.252 nan 8.300 nan 0.000 0.444 89 F N 7.237 127.335 119.950 0.247 0.000 2.451 89 F HA 0.113 4.640 4.527 -0.000 0.000 0.356 89 F C 0.236 175.960 175.800 -0.126 0.000 1.178 89 F CA -0.922 57.050 58.000 -0.047 0.000 1.210 89 F CB 0.192 39.162 39.000 -0.051 0.000 1.504 89 F HN 0.443 nan 8.300 nan 0.000 0.598 90 W N 2.330 123.383 121.300 -0.413 0.000 2.303 90 W HA 0.263 4.923 4.660 -0.000 0.000 0.334 90 W C -0.452 176.010 176.519 -0.095 0.000 1.197 90 W CA -1.089 55.888 57.345 -0.613 0.000 1.262 90 W CB 0.374 29.215 29.460 -1.031 0.000 1.153 90 W HN 0.252 nan 8.180 nan 0.000 0.596 91 D N 4.193 124.832 120.400 0.398 0.000 2.344 91 D HA 0.094 4.734 4.640 -0.000 0.000 0.253 91 D C -1.172 175.098 176.300 -0.050 0.000 1.255 91 D CA -2.064 52.010 54.000 0.123 0.000 0.894 91 D CB 1.189 42.127 40.800 0.231 0.000 1.067 91 D HN 0.132 nan 8.370 nan 0.000 0.492 92 P HA 0.051 nan 4.420 nan 0.000 0.249 92 P C 0.751 177.959 177.300 -0.154 0.000 1.229 92 P CA 0.227 63.040 63.100 -0.479 0.000 0.788 92 P CB 0.422 31.672 31.700 -0.750 0.000 1.072 93 L N -1.185 119.962 121.223 -0.126 0.000 3.069 93 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 93 L C -0.039 176.768 176.870 -0.106 0.000 1.201 93 L CA 0.058 54.837 54.840 -0.102 0.000 1.015 93 L CB 0.137 42.122 42.059 -0.123 0.000 1.371 93 L HN -0.133 nan 8.230 nan 0.000 0.574 94 N N 0.863 119.514 118.700 -0.081 0.000 2.425 94 N HA 0.390 5.130 4.740 -0.000 0.000 0.289 94 N C -0.700 174.796 175.510 -0.024 0.000 1.074 94 N CA -0.263 52.724 53.050 -0.105 0.000 0.905 94 N CB 2.421 40.741 38.487 -0.279 0.000 1.586 94 N HN -0.062 nan 8.380 nan 0.000 0.490 95 A N 1.410 124.221 122.820 -0.014 0.000 2.488 95 A HA 0.459 4.779 4.320 -0.000 0.000 0.249 95 A C 0.544 178.119 177.584 -0.016 0.000 1.083 95 A CA -0.231 51.810 52.037 0.007 0.000 0.768 95 A CB -0.020 18.984 19.000 0.006 0.000 1.017 95 A HN 0.432 nan 8.150 nan 0.000 0.496 96 V N 1.053 120.955 119.914 -0.021 0.000 2.815 96 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 96 V C -1.564 174.518 176.094 -0.019 0.000 1.064 96 V CA -1.487 60.774 62.300 -0.064 0.000 0.952 96 V CB 1.422 33.121 31.823 -0.207 0.000 1.020 96 V HN 0.723 nan 8.190 nan 0.000 0.439 97 P HA -0.102 nan 4.420 nan 0.000 0.219 97 P C 0.553 177.865 177.300 0.019 0.000 1.150 97 P CA 1.297 64.400 63.100 0.006 0.000 0.814 97 P CB -0.017 31.689 31.700 0.009 0.000 0.787 98 N N 0.121 118.840 118.700 0.032 0.000 2.466 98 N HA -0.041 4.698 4.740 -0.000 0.000 0.251 98 N C 0.745 176.301 175.510 0.076 0.000 1.164 98 N CA -0.076 53.010 53.050 0.059 0.000 0.888 98 N CB -0.611 37.929 38.487 0.088 0.000 1.177 98 N HN -0.013 nan 8.380 nan 0.000 0.498 99 D N 1.912 122.340 120.400 0.045 0.000 2.104 99 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 99 D C -0.688 175.617 176.300 0.008 0.000 0.994 99 D CA 1.115 55.133 54.000 0.030 0.000 0.830 99 D CB -0.370 40.436 40.800 0.009 0.000 0.959 99 D HN 0.242 nan 8.370 nan 0.000 0.452 100 P HA -0.105 nan 4.420 nan 0.000 0.217 100 P C 0.644 177.950 177.300 0.009 0.000 1.150 100 P CA 1.448 64.547 63.100 -0.001 0.000 0.832 100 P CB -0.060 31.642 31.700 0.004 0.000 0.787 101 D N -0.026 120.394 120.400 0.033 0.000 2.117 101 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 101 D C 2.112 178.454 176.300 0.071 0.000 0.987 101 D CA 0.896 54.923 54.000 0.046 0.000 0.829 101 D CB -1.042 39.793 40.800 0.058 0.000 0.961 101 D HN -0.019 nan 8.370 nan 0.000 0.460 102 V N 0.419 120.398 119.914 0.109 0.000 2.287 102 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 102 V C 2.180 178.269 176.094 -0.007 0.000 1.053 102 V CA 1.645 64.040 62.300 0.159 0.000 1.027 102 V CB -0.349 31.538 31.823 0.107 0.000 0.646 102 V HN 0.062 nan 8.190 nan 0.000 0.447 103 K N 0.460 120.806 120.400 -0.090 0.000 2.097 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 103 K C 2.164 178.731 176.600 -0.055 0.000 1.050 103 K CA 1.444 57.656 56.287 -0.126 0.000 0.938 103 K CB -0.852 31.578 32.500 -0.116 0.000 0.718 103 K HN 0.468 nan 8.250 nan 0.000 0.442 104 A N 0.362 123.172 122.820 -0.017 0.000 1.930 104 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 104 A C 2.058 179.653 177.584 0.018 0.000 1.175 104 A CA 1.275 53.312 52.037 0.001 0.000 0.627 104 A CB -0.511 18.494 19.000 0.009 0.000 0.815 104 A HN 0.261 nan 8.150 nan 0.000 0.443 105 L N -0.437 120.806 121.223 0.035 0.000 2.072 105 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 105 L C 2.158 179.069 176.870 0.069 0.000 1.079 105 L CA 1.501 56.371 54.840 0.050 0.000 0.752 105 L CB -0.404 41.687 42.059 0.053 0.000 0.906 105 L HN 0.366 nan 8.230 nan 0.000 0.436 106 L N -0.701 120.556 121.223 0.057 0.000 2.141 106 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 106 L C 2.788 179.666 176.870 0.012 0.000 1.094 106 L CA 1.226 56.084 54.840 0.031 0.000 0.763 106 L CB -0.510 41.504 42.059 -0.075 0.000 0.908 106 L HN 0.320 nan 8.230 nan 0.000 0.437 107 R N 0.575 121.072 120.500 -0.004 0.000 2.073 107 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 107 R C 2.331 178.637 176.300 0.010 0.000 1.134 107 R CA 1.387 57.481 56.100 -0.011 0.000 0.952 107 R CB -0.182 30.107 30.300 -0.018 0.000 0.850 107 R HN 0.307 nan 8.270 nan 0.000 0.433 108 L N 0.177 121.430 121.223 0.051 0.000 2.083 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 108 L C 2.662 179.636 176.870 0.173 0.000 1.083 108 L CA 1.255 56.172 54.840 0.129 0.000 0.752 108 L CB -0.541 41.614 42.059 0.161 0.000 0.899 108 L HN 0.350 nan 8.230 nan 0.000 0.433 109 A N -0.563 122.327 122.820 0.117 0.000 1.972 109 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 109 A C 2.314 179.952 177.584 0.090 0.000 1.169 109 A CA 2.213 54.320 52.037 0.117 0.000 0.635 109 A CB -0.706 18.351 19.000 0.094 0.000 0.810 109 A HN 0.393 nan 8.150 nan 0.000 0.446 110 T N -0.538 114.042 114.554 0.043 0.000 2.770 110 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 110 T C 1.903 176.576 174.700 -0.044 0.000 1.039 110 T CA 1.398 63.500 62.100 0.004 0.000 1.142 110 T CB -0.422 68.436 68.868 -0.015 0.000 0.868 110 T HN 0.143 nan 8.240 nan 0.000 0.435 111 V N 0.010 119.865 119.914 -0.099 0.000 2.287 111 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 111 V C 1.878 177.731 176.094 -0.401 0.000 1.053 111 V CA 1.492 63.619 62.300 -0.287 0.000 1.027 111 V CB -0.673 30.908 31.823 -0.403 0.000 0.646 111 V HN 0.636 nan 8.190 nan 0.000 0.447 112 W N -0.506 120.766 121.300 -0.046 0.000 3.180 112 W HA 0.220 4.880 4.660 -0.000 0.000 0.254 112 W C 1.207 177.708 176.519 -0.030 0.000 1.318 112 W CA 0.322 57.640 57.345 -0.046 0.000 1.608 112 W CB -0.561 28.864 29.460 -0.058 0.000 1.124 112 W HN 0.402 nan 8.180 nan 0.000 0.694 113 N N 1.417 120.175 118.700 0.097 0.000 2.714 113 N HA -0.220 4.520 4.740 -0.000 0.000 0.253 113 N C -0.536 175.030 175.510 0.094 0.000 1.024 113 N CA 1.120 54.212 53.050 0.071 0.000 0.726 113 N CB -1.391 37.120 38.487 0.040 0.000 0.908 113 N HN 0.396 nan 8.380 nan 0.000 0.542 114 I N -3.018 117.613 120.570 0.102 0.000 2.707 114 I HA 0.745 4.915 4.170 -0.000 0.000 0.309 114 I C -2.040 174.124 176.117 0.078 0.000 1.001 114 I CA -2.560 58.790 61.300 0.083 0.000 1.129 114 I CB 1.588 39.631 38.000 0.071 0.000 1.308 114 I HN -0.145 nan 8.210 nan 0.000 0.466 115 P HA 0.187 nan 4.420 nan 0.000 0.267 115 P C -1.010 176.350 177.300 0.100 0.000 1.209 115 P CA 0.038 63.198 63.100 0.099 0.000 0.763 115 P CB 0.783 32.560 31.700 0.128 0.000 0.816 116 V N 2.747 122.719 119.914 0.097 0.000 2.709 116 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 116 V C -0.208 175.947 176.094 0.101 0.000 1.062 116 V CA -0.843 61.518 62.300 0.102 0.000 0.901 116 V CB 2.032 33.916 31.823 0.103 0.000 1.003 116 V HN 0.595 nan 8.190 nan 0.000 0.425 117 A N 2.129 125.013 122.820 0.108 0.000 2.356 117 A HA 0.741 5.061 4.320 -0.000 0.000 0.310 117 A C 0.429 178.127 177.584 0.190 0.000 1.075 117 A CA 0.114 52.216 52.037 0.109 0.000 0.746 117 A CB 1.653 20.689 19.000 0.059 0.000 1.221 117 A HN 1.042 nan 8.150 nan 0.000 0.443 118 T N -1.465 113.185 114.554 0.160 0.000 3.044 118 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 118 T C 0.161 174.821 174.700 -0.067 0.000 1.019 118 T CA 0.258 62.462 62.100 0.174 0.000 0.921 118 T CB -0.676 68.309 68.868 0.195 0.000 1.053 118 T HN 0.859 nan 8.240 nan 0.000 0.533 119 N N -0.968 117.622 118.700 -0.183 0.000 2.825 119 N HA 0.397 5.137 4.740 -0.000 0.000 0.253 119 N C 0.468 175.637 175.510 -0.568 0.000 1.426 119 N CA -0.872 51.795 53.050 -0.639 0.000 0.851 119 N CB 1.053 39.293 38.487 -0.412 0.000 1.470 119 N HN -0.188 nan 8.380 nan 0.000 0.517 120 V N 0.111 119.616 119.914 -0.682 0.000 2.295 120 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 120 V C 2.482 178.541 176.094 -0.059 0.000 1.049 120 V CA 2.744 64.850 62.300 -0.325 0.000 1.024 120 V CB -1.417 30.300 31.823 -0.176 0.000 0.648 120 V HN 0.873 nan 8.190 nan 0.000 0.447 121 A N -0.117 122.684 122.820 -0.031 0.000 1.892 121 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 121 A C 2.395 180.102 177.584 0.204 0.000 1.188 121 A CA 2.852 54.961 52.037 0.119 0.000 0.631 121 A CB -1.131 17.902 19.000 0.055 0.000 0.822 121 A HN 0.525 nan 8.150 nan 0.000 0.447 122 T N 0.075 114.665 114.554 0.061 0.000 2.821 122 T HA 0.073 4.422 4.350 -0.000 0.000 0.267 122 T C 2.204 176.980 174.700 0.128 0.000 1.046 122 T CA 1.371 63.520 62.100 0.082 0.000 1.139 122 T CB -0.431 68.446 68.868 0.015 0.000 0.871 122 T HN 0.617 nan 8.240 nan 0.000 0.454 123 A N 2.079 124.920 122.820 0.034 0.000 1.908 123 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 123 A C 2.103 179.803 177.584 0.192 0.000 1.181 123 A CA 1.745 53.740 52.037 -0.071 0.000 0.627 123 A CB -0.602 18.024 19.000 -0.623 0.000 0.818 123 A HN 0.333 nan 8.150 nan 0.000 0.445 124 D N -1.014 119.559 120.400 0.288 0.000 2.117 124 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 124 D C 1.578 177.955 176.300 0.127 0.000 0.982 124 D CA 0.995 55.164 54.000 0.281 0.000 0.828 124 D CB -0.431 40.523 40.800 0.257 0.000 0.967 124 D HN 0.465 nan 8.370 nan 0.000 0.464 125 F N 0.815 120.811 119.950 0.075 0.000 2.171 125 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 125 F C 2.380 178.207 175.800 0.046 0.000 1.090 125 F CA 0.619 58.650 58.000 0.051 0.000 1.293 125 F CB -0.231 38.793 39.000 0.040 0.000 1.013 125 F HN -0.067 nan 8.300 nan 0.000 0.486 126 I N -0.552 120.157 120.570 0.233 0.000 2.202 126 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 126 I C 2.448 178.591 176.117 0.044 0.000 1.091 126 I CA 1.300 62.707 61.300 0.179 0.000 1.368 126 I CB -0.367 37.745 38.000 0.185 0.000 1.058 126 I HN 0.067 nan 8.210 nan 0.000 0.410 127 I N 0.327 120.809 120.570 -0.146 0.000 2.493 127 I HA -0.292 3.877 4.170 -0.000 0.000 0.254 127 I C 2.233 178.133 176.117 -0.363 0.000 1.160 127 I CA 1.467 62.398 61.300 -0.615 0.000 1.445 127 I CB 0.002 37.710 38.000 -0.488 0.000 1.086 127 I HN 0.322 nan 8.210 nan 0.000 0.433 128 Q N -0.483 119.242 119.800 -0.124 0.000 2.424 128 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 128 Q C 0.983 176.983 176.000 -0.000 0.000 0.933 128 Q CA -0.075 55.691 55.803 -0.062 0.000 0.929 128 Q CB 0.319 29.008 28.738 -0.083 0.000 1.037 128 Q HN 0.307 nan 8.270 nan 0.000 0.511 129 S N 1.919 117.648 115.700 0.048 0.000 2.546 129 S HA -0.002 4.467 4.470 -0.000 0.000 0.290 129 S C -1.287 173.375 174.600 0.103 0.000 1.290 129 S CA -1.215 57.035 58.200 0.083 0.000 1.069 129 S CB 0.679 63.964 63.200 0.141 0.000 0.846 129 S HN 0.121 nan 8.310 nan 0.000 0.495 130 P HA -0.202 nan 4.420 nan 0.000 0.217 130 P C 0.316 177.712 177.300 0.161 0.000 1.158 130 P CA 1.779 64.892 63.100 0.021 0.000 0.887 130 P CB -0.316 31.309 31.700 -0.125 0.000 0.792 131 H N -2.709 116.443 119.070 0.137 0.000 2.592 131 H HA 0.124 4.680 4.556 -0.000 0.000 0.291 131 H C 1.395 176.803 175.328 0.133 0.000 1.052 131 H CA -0.553 55.564 56.048 0.115 0.000 1.175 131 H CB -0.672 29.139 29.762 0.081 0.000 1.378 131 H HN 0.099 nan 8.280 nan 0.000 0.576 132 F N 1.199 121.247 119.950 0.163 0.000 2.407 132 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 132 F C 1.275 177.166 175.800 0.152 0.000 1.097 132 F CA 0.868 58.938 58.000 0.117 0.000 1.422 132 F CB 0.347 39.398 39.000 0.085 0.000 1.067 132 F HN 0.145 nan 8.300 nan 0.000 0.539 133 N N -0.355 118.504 118.700 0.264 0.000 2.184 133 N HA 0.046 4.786 4.740 -0.000 0.000 0.206 133 N C -0.594 174.988 175.510 0.120 0.000 1.151 133 N CA 0.152 53.334 53.050 0.221 0.000 0.878 133 N CB 0.203 38.837 38.487 0.244 0.000 1.014 133 N HN 0.204 nan 8.380 nan 0.000 0.512 134 D N 0.550 121.016 120.400 0.109 0.000 2.385 134 D HA 0.402 5.042 4.640 -0.000 0.000 0.254 134 D C -0.041 176.256 176.300 -0.006 0.000 1.053 134 D CA -0.456 53.571 54.000 0.046 0.000 0.992 134 D CB 1.411 42.230 40.800 0.032 0.000 1.145 134 D HN -0.015 nan 8.370 nan 0.000 0.523 135 A N 0.493 123.291 122.820 -0.037 0.000 2.309 135 A HA 0.521 4.841 4.320 -0.000 0.000 0.290 135 A C -0.128 177.410 177.584 -0.077 0.000 1.206 135 A CA -0.446 51.567 52.037 -0.040 0.000 0.850 135 A CB -0.053 18.930 19.000 -0.029 0.000 1.118 135 A HN 0.320 nan 8.150 nan 0.000 0.523 136 V N 0.740 120.622 119.914 -0.053 0.000 2.680 136 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 136 V C -0.878 175.207 176.094 -0.016 0.000 1.052 136 V CA -1.154 61.114 62.300 -0.053 0.000 0.908 136 V CB 1.814 33.632 31.823 -0.008 0.000 1.001 136 V HN 0.691 nan 8.190 nan 0.000 0.431 137 D N 3.426 123.819 120.400 -0.012 0.000 2.210 137 D HA 0.700 5.340 4.640 -0.000 0.000 0.249 137 D C -0.156 176.159 176.300 0.026 0.000 1.078 137 D CA 0.137 54.141 54.000 0.008 0.000 0.875 137 D CB 1.586 42.389 40.800 0.005 0.000 1.175 137 D HN 0.846 nan 8.370 nan 0.000 0.440 138 I N -1.542 119.049 120.570 0.035 0.000 2.730 138 I HA 0.464 4.633 4.170 -0.000 0.000 0.298 138 I C -0.905 175.240 176.117 0.047 0.000 1.089 138 I CA -1.173 60.154 61.300 0.045 0.000 1.041 138 I CB 1.645 39.678 38.000 0.055 0.000 1.235 138 I HN 0.010 nan 8.210 nan 0.000 0.423 139 L N 5.577 126.824 121.223 0.040 0.000 2.331 139 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 139 L C -0.148 176.744 176.870 0.036 0.000 1.106 139 L CA -0.396 54.464 54.840 0.032 0.000 0.824 139 L CB 0.990 43.058 42.059 0.015 0.000 1.142 139 L HN 0.611 nan 8.230 nan 0.000 0.443 140 I N 1.530 122.128 120.570 0.047 0.000 2.934 140 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 140 I C -2.647 173.456 176.117 -0.022 0.000 1.110 140 I CA -2.698 58.632 61.300 0.050 0.000 1.019 140 I CB 2.290 40.427 38.000 0.228 0.000 1.227 140 I HN 0.269 nan 8.210 nan 0.000 0.434 141 P HA -0.012 nan 4.420 nan 0.000 0.271 141 P C -0.949 176.339 177.300 -0.020 0.000 1.216 141 P CA 0.226 63.210 63.100 -0.194 0.000 0.771 141 P CB 0.670 32.098 31.700 -0.453 0.000 0.864 142 D N 2.847 123.268 120.400 0.034 0.000 2.402 142 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 142 D C 0.759 177.162 176.300 0.171 0.000 1.226 142 D CA -0.307 53.760 54.000 0.113 0.000 0.918 142 D CB -0.050 40.796 40.800 0.075 0.000 1.043 142 D HN 0.305 nan 8.370 nan 0.000 0.506 143 Y N 3.951 124.335 120.300 0.139 0.000 2.224 143 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 143 Y C 2.506 178.528 175.900 0.203 0.000 1.146 143 Y CA 2.823 61.046 58.100 0.206 0.000 1.182 143 Y CB -0.344 38.278 38.460 0.269 0.000 0.983 143 Y HN 0.537 nan 8.280 nan 0.000 0.524 144 Q N 0.380 120.252 119.800 0.119 0.000 2.077 144 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 144 Q C 2.395 178.356 176.000 -0.065 0.000 0.989 144 Q CA 3.200 59.006 55.803 0.005 0.000 0.853 144 Q CB -1.537 27.243 28.738 0.070 0.000 0.907 144 Q HN 0.653 nan 8.270 nan 0.000 0.418 145 R N -0.731 119.765 120.500 -0.007 0.000 2.090 145 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 145 R C 2.158 178.433 176.300 -0.042 0.000 1.110 145 R CA 1.759 57.849 56.100 -0.018 0.000 0.973 145 R CB -1.492 28.818 30.300 0.016 0.000 0.869 145 R HN 0.897 nan 8.270 nan 0.000 0.440 146 Y N 0.664 120.874 120.300 -0.150 0.000 2.181 146 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 146 Y C 2.072 177.831 175.900 -0.235 0.000 1.146 146 Y CA 1.789 59.791 58.100 -0.165 0.000 1.164 146 Y CB -0.299 38.080 38.460 -0.137 0.000 0.982 146 Y HN 0.208 nan 8.280 nan 0.000 0.515 147 L N 0.885 121.834 121.223 -0.456 0.000 2.005 147 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 147 L C 2.525 179.201 176.870 -0.322 0.000 1.072 147 L CA 2.179 56.717 54.840 -0.503 0.000 0.744 147 L CB -1.535 40.191 42.059 -0.555 0.000 0.895 147 L HN 0.256 nan 8.230 nan 0.000 0.433 148 A N -0.696 121.990 122.820 -0.224 0.000 1.948 148 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 148 A C 1.979 179.473 177.584 -0.150 0.000 1.177 148 A CA 2.193 54.142 52.037 -0.145 0.000 0.636 148 A CB -1.002 17.941 19.000 -0.095 0.000 0.815 148 A HN 0.565 nan 8.150 nan 0.000 0.449 149 D N -0.797 119.491 120.400 -0.186 0.000 2.097 149 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 149 D C 2.211 178.396 176.300 -0.191 0.000 0.984 149 D CA 0.887 54.787 54.000 -0.167 0.000 0.826 149 D CB -0.240 40.459 40.800 -0.168 0.000 0.973 149 D HN 0.241 nan 8.370 nan 0.000 0.460 150 R N 0.020 120.345 120.500 -0.291 0.000 2.139 150 R HA -0.068 4.272 4.340 -0.000 0.000 0.243 150 R C 1.257 177.463 176.300 -0.156 0.000 1.145 150 R CA 0.596 56.542 56.100 -0.258 0.000 0.976 150 R CB -0.370 29.716 30.300 -0.356 0.000 0.866 150 R HN 0.263 nan 8.270 nan 0.000 0.449 151 L N 1.069 122.208 121.223 -0.141 0.000 2.685 151 L HA 0.171 4.511 4.340 -0.000 0.000 0.233 151 L C 0.760 177.587 176.870 -0.072 0.000 1.173 151 L CA 0.171 54.956 54.840 -0.092 0.000 0.961 151 L CB -0.632 41.378 42.059 -0.080 0.000 1.217 151 L HN 0.020 nan 8.230 nan 0.000 0.478 152 K N 0.000 120.354 120.400 -0.077 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543