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 1qbm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEKGLEWIGR DATA SEQUENCE IDPASGNTKY DPKFQDKATI TADTSSNTAY LQLSSLTSED TAVYYcAGYD DATA SEQUENCE YGNFDYWGQG TTLTVSSAET TPPSVYPLAP GTAALKSSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSQTVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRNC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.043 0.000 1.382 1 E CA 0.000 56.433 56.400 0.055 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 V N 1.605 121.508 119.914 -0.019 0.000 2.788 2 V HA 0.036 4.000 4.120 -0.261 0.000 0.307 2 V C -0.012 176.097 176.094 0.026 0.000 1.069 2 V CA 0.682 62.915 62.300 -0.112 0.000 1.173 2 V CB 0.413 31.739 31.823 -0.828 0.000 0.925 2 V HN 0.446 nan 8.190 nan 0.000 0.492 3 Q N 3.200 123.063 119.800 0.106 0.000 2.313 3 Q HA 0.413 4.596 4.340 -0.261 0.000 0.260 3 Q C -1.926 174.173 176.000 0.165 0.000 0.972 3 Q CA -0.686 55.197 55.803 0.134 0.000 0.886 3 Q CB 2.302 31.097 28.738 0.095 0.000 1.373 3 Q HN 0.537 nan 8.270 nan 0.000 0.416 4 L N 2.759 124.085 121.223 0.172 0.000 2.294 4 L HA 0.346 4.530 4.340 -0.261 0.000 0.283 4 L C -0.088 176.843 176.870 0.101 0.000 1.015 4 L CA -0.161 54.766 54.840 0.146 0.000 0.831 4 L CB 1.415 43.565 42.059 0.152 0.000 1.217 4 L HN 0.307 nan 8.230 nan 0.000 0.420 5 Q N 3.624 123.466 119.800 0.070 0.000 2.278 5 Q HA 0.429 4.612 4.340 -0.261 0.000 0.257 5 Q C -0.823 175.215 176.000 0.064 0.000 0.928 5 Q CA -0.320 55.522 55.803 0.066 0.000 0.932 5 Q CB 2.322 31.091 28.738 0.052 0.000 1.221 5 Q HN 0.560 nan 8.270 nan 0.000 0.434 6 Q N 0.677 120.528 119.800 0.085 0.000 2.257 6 Q HA 0.430 4.613 4.340 -0.261 0.000 0.262 6 Q C -0.170 175.897 176.000 0.111 0.000 0.997 6 Q CA -0.631 55.242 55.803 0.116 0.000 0.873 6 Q CB 1.628 30.448 28.738 0.138 0.000 1.312 6 Q HN 0.589 nan 8.270 nan 0.000 0.450 7 S N 0.180 115.958 115.700 0.130 0.000 2.580 7 S HA 0.144 4.457 4.470 -0.261 0.000 0.261 7 S C 0.576 175.230 174.600 0.090 0.000 1.366 7 S CA -0.326 57.935 58.200 0.102 0.000 0.996 7 S CB 0.103 63.365 63.200 0.104 0.000 0.902 7 S HN 0.737 nan 8.310 nan 0.000 0.566 8 G N -0.274 108.569 108.800 0.070 0.000 2.570 8 G HA2 0.494 4.297 3.960 -0.261 0.000 0.276 8 G HA3 0.494 4.297 3.960 -0.261 0.000 0.276 8 G C 0.156 175.096 174.900 0.067 0.000 1.346 8 G CA -0.387 44.749 45.100 0.061 0.000 1.034 8 G HN 1.041 nan 8.290 nan 0.000 0.512 9 A N -0.971 121.885 122.820 0.059 0.000 2.448 9 A HA 0.476 4.639 4.320 -0.261 0.000 0.239 9 A C 0.309 177.933 177.584 0.068 0.000 1.080 9 A CA 0.246 52.323 52.037 0.067 0.000 0.779 9 A CB 0.225 19.258 19.000 0.056 0.000 1.026 9 A HN 0.531 nan 8.150 nan 0.000 0.499 10 E N 0.162 120.408 120.200 0.077 0.000 2.266 10 E HA 0.475 4.668 4.350 -0.261 0.000 0.268 10 E C -1.526 175.127 176.600 0.089 0.000 0.879 10 E CA -0.503 55.937 56.400 0.066 0.000 0.762 10 E CB 2.260 31.982 29.700 0.037 0.000 1.199 10 E HN 0.570 nan 8.360 nan 0.000 0.422 11 L N 2.932 124.212 121.223 0.094 0.000 2.341 11 L HA 0.573 4.756 4.340 -0.261 0.000 0.278 11 L C -0.979 175.944 176.870 0.088 0.000 1.005 11 L CA -0.789 54.132 54.840 0.136 0.000 0.818 11 L CB 1.353 43.521 42.059 0.182 0.000 1.259 11 L HN 0.378 nan 8.230 nan 0.000 0.418 12 V N 0.927 120.886 119.914 0.075 0.000 3.178 12 V HA 0.536 4.499 4.120 -0.261 0.000 0.302 12 V C -1.072 175.030 176.094 0.013 0.000 1.262 12 V CA -1.220 61.098 62.300 0.030 0.000 1.030 12 V CB 1.869 33.694 31.823 0.004 0.000 1.074 12 V HN 0.640 nan 8.190 nan 0.000 0.438 13 K N 1.209 121.603 120.400 -0.010 0.000 2.098 13 K HA 0.578 4.741 4.320 -0.261 0.000 0.261 13 K C -2.758 173.825 176.600 -0.028 0.000 0.987 13 K CA -1.769 54.500 56.287 -0.030 0.000 0.916 13 K CB 1.282 33.760 32.500 -0.037 0.000 1.039 13 K HN 0.449 nan 8.250 nan 0.000 0.455 14 P HA -0.134 nan 4.420 nan 0.000 0.266 14 P C 0.733 178.017 177.300 -0.027 0.000 1.193 14 P CA 1.186 64.269 63.100 -0.027 0.000 0.770 14 P CB 0.372 32.052 31.700 -0.033 0.000 0.836 15 G N 0.881 109.667 108.800 -0.023 0.000 2.347 15 G HA2 -0.290 3.514 3.960 -0.261 0.000 0.247 15 G HA3 -0.290 3.514 3.960 -0.261 0.000 0.247 15 G C 0.696 175.578 174.900 -0.030 0.000 1.037 15 G CA 0.321 45.405 45.100 -0.026 0.000 0.622 15 G HN 0.851 nan 8.290 nan 0.000 0.521 16 A N -0.343 122.459 122.820 -0.030 0.000 2.251 16 A HA 0.734 4.897 4.320 -0.261 0.000 0.277 16 A C 0.733 178.290 177.584 -0.044 0.000 1.313 16 A CA 1.347 53.363 52.037 -0.034 0.000 0.813 16 A CB 0.292 19.273 19.000 -0.030 0.000 1.210 16 A HN 1.383 nan 8.150 nan 0.000 0.509 17 S N -2.387 113.281 115.700 -0.053 0.000 2.546 17 S HA 0.525 4.838 4.470 -0.261 0.000 0.272 17 S C -1.076 173.474 174.600 -0.085 0.000 1.140 17 S CA -0.385 57.771 58.200 -0.073 0.000 0.920 17 S CB 1.539 64.695 63.200 -0.074 0.000 1.083 17 S HN 1.173 nan 8.310 nan 0.000 0.476 18 V N 2.390 122.235 119.914 -0.116 0.000 2.960 18 V HA 0.797 4.760 4.120 -0.261 0.000 0.315 18 V C -1.299 174.697 176.094 -0.164 0.000 1.087 18 V CA -0.774 61.451 62.300 -0.124 0.000 0.982 18 V CB 2.107 33.856 31.823 -0.122 0.000 1.039 18 V HN 0.846 nan 8.190 nan 0.000 0.437 19 K N 4.578 124.897 120.400 -0.135 0.000 2.579 19 K HA 0.604 4.767 4.320 -0.261 0.000 0.250 19 K C -1.639 174.917 176.600 -0.074 0.000 0.952 19 K CA -0.495 55.709 56.287 -0.138 0.000 0.857 19 K CB 1.238 33.664 32.500 -0.125 0.000 1.123 19 K HN 0.687 nan 8.250 nan 0.000 0.433 20 L N 2.322 123.454 121.223 -0.152 0.000 2.325 20 L HA 0.442 4.625 4.340 -0.261 0.000 0.279 20 L C 0.148 177.091 176.870 0.121 0.000 1.054 20 L CA -0.748 54.061 54.840 -0.051 0.000 0.804 20 L CB 1.822 43.775 42.059 -0.177 0.000 1.200 20 L HN 0.544 nan 8.230 nan 0.000 0.436 21 S N 0.679 116.506 115.700 0.212 0.000 2.654 21 S HA 0.513 4.826 4.470 -0.261 0.000 0.283 21 S C -0.727 174.012 174.600 0.232 0.000 1.180 21 S CA -0.531 57.763 58.200 0.158 0.000 1.021 21 S CB 1.565 64.832 63.200 0.111 0.000 1.018 21 S HN 0.736 nan 8.310 nan 0.000 0.532 22 c N 3.175 121.823 118.600 0.080 0.000 2.887 22 c HA 0.564 4.977 4.570 -0.261 0.000 0.379 22 c C -0.451 173.599 174.090 -0.067 0.000 1.064 22 c CA -0.394 55.964 56.329 0.047 0.000 1.282 22 c CB -0.495 42.017 42.510 0.003 0.000 1.749 22 c HN 0.841 nan 8.230 nan 0.000 0.489 23 T N 4.473 119.000 114.554 -0.046 0.000 2.867 23 T HA 0.766 4.959 4.350 -0.261 0.000 0.282 23 T C 0.055 174.724 174.700 -0.052 0.000 1.000 23 T CA -0.161 61.895 62.100 -0.074 0.000 1.042 23 T CB 1.625 70.465 68.868 -0.048 0.000 0.973 23 T HN 1.125 nan 8.240 nan 0.000 0.465 24 A N 2.401 125.144 122.820 -0.128 0.000 2.331 24 A HA 0.777 4.940 4.320 -0.261 0.000 0.320 24 A C -0.122 177.346 177.584 -0.193 0.000 1.138 24 A CA -0.769 51.173 52.037 -0.158 0.000 0.790 24 A CB 0.890 19.579 19.000 -0.518 0.000 1.206 24 A HN 0.789 nan 8.150 nan 0.000 0.470 25 S N 0.410 116.086 115.700 -0.039 0.000 2.536 25 S HA 0.742 5.055 4.470 -0.261 0.000 0.298 25 S C 0.672 175.320 174.600 0.081 0.000 1.083 25 S CA -0.188 58.002 58.200 -0.017 0.000 0.995 25 S CB 1.586 64.797 63.200 0.017 0.000 1.058 25 S HN 2.442 nan 8.310 nan 0.000 0.488 26 G N 0.579 109.412 108.800 0.054 0.000 2.143 26 G HA2 -0.135 3.668 3.960 -0.261 0.000 0.249 26 G HA3 -0.135 3.668 3.960 -0.261 0.000 0.249 26 G C -0.216 174.828 174.900 0.241 0.000 0.981 26 G CA 0.500 45.669 45.100 0.114 0.000 0.665 26 G HN 1.931 nan 8.290 nan 0.000 0.528 27 F N -1.819 118.102 119.950 -0.048 0.000 2.767 27 F HA 0.583 4.952 4.527 -0.263 0.000 0.317 27 F C -1.313 174.442 175.800 -0.074 0.000 1.119 27 F CA -1.418 56.539 58.000 -0.071 0.000 0.971 27 F CB 0.310 39.276 39.000 -0.056 0.000 1.251 27 F HN 0.113 nan 8.300 nan 0.000 0.450 28 N N 3.740 122.309 118.700 -0.219 0.000 2.422 28 N HA 0.277 4.861 4.740 -0.261 0.000 0.264 28 N C 1.162 176.465 175.510 -0.345 0.000 1.063 28 N CA -0.268 52.599 53.050 -0.306 0.000 0.959 28 N CB 0.968 39.376 38.487 -0.131 0.000 1.087 28 N HN 0.883 nan 8.380 nan 0.000 0.483 29 I N 1.841 122.126 120.570 -0.476 0.000 2.530 29 I HA -0.227 3.786 4.170 -0.261 0.000 0.257 29 I C 1.495 177.594 176.117 -0.029 0.000 1.179 29 I CA 1.310 62.472 61.300 -0.230 0.000 1.440 29 I CB -0.237 37.644 38.000 -0.199 0.000 1.087 29 I HN 0.534 nan 8.210 nan 0.000 0.440 30 K N 0.196 120.563 120.400 -0.055 0.000 2.487 30 K HA 0.023 4.187 4.320 -0.261 0.000 0.192 30 K C 0.486 177.074 176.600 -0.021 0.000 1.027 30 K CA 0.619 56.896 56.287 -0.017 0.000 1.054 30 K CB -0.183 32.306 32.500 -0.018 0.000 0.824 30 K HN 0.263 nan 8.250 nan 0.000 0.510 31 D N 1.023 121.404 120.400 -0.033 0.000 2.349 31 D HA 0.006 4.489 4.640 -0.261 0.000 0.224 31 D C 0.195 176.411 176.300 -0.139 0.000 1.029 31 D CA 0.636 54.582 54.000 -0.089 0.000 0.879 31 D CB 0.716 41.437 40.800 -0.132 0.000 0.906 31 D HN 0.263 nan 8.370 nan 0.000 0.528 32 T N -1.506 113.004 114.554 -0.075 0.000 2.671 32 T HA 0.333 4.526 4.350 -0.261 0.000 0.300 32 T C -1.806 172.859 174.700 -0.058 0.000 1.238 32 T CA -0.629 61.398 62.100 -0.122 0.000 1.020 32 T CB 0.559 69.437 68.868 0.016 0.000 1.503 32 T HN -0.316 nan 8.240 nan 0.000 0.497 33 Y N 1.457 121.743 120.300 -0.024 0.000 2.342 33 Y HA 0.631 5.006 4.550 -0.292 0.000 0.334 33 Y C 0.521 176.234 175.900 -0.311 0.000 1.067 33 Y CA -1.492 56.486 58.100 -0.204 0.000 1.128 33 Y CB 1.034 39.286 38.460 -0.347 0.000 1.200 33 Y HN 0.363 nan 8.280 nan 0.000 0.464 34 M N 4.379 123.891 119.600 -0.145 0.000 2.144 34 M HA 0.263 4.586 4.480 -0.261 0.000 0.356 34 M C -0.258 175.788 176.300 -0.423 0.000 1.217 34 M CA -0.298 54.888 55.300 -0.190 0.000 1.087 34 M CB 0.252 32.805 32.600 -0.078 0.000 1.609 34 M HN 0.655 nan 8.290 nan 0.000 0.467 35 H N 0.954 119.831 119.070 -0.322 0.000 2.651 35 H HA 0.454 4.849 4.556 -0.269 0.000 0.353 35 H C -1.312 173.733 175.328 -0.472 0.000 1.178 35 H CA -0.366 55.503 56.048 -0.299 0.000 1.224 35 H CB 1.735 31.343 29.762 -0.256 0.000 1.702 35 H HN 0.670 nan 8.280 nan 0.000 0.550 36 W N 0.834 122.053 121.300 -0.135 0.000 2.839 36 W HA 0.452 4.955 4.660 -0.262 0.000 0.334 36 W C -1.125 175.335 176.519 -0.099 0.000 1.064 36 W CA -0.437 56.856 57.345 -0.087 0.000 1.236 36 W CB 1.807 31.201 29.460 -0.109 0.000 1.405 36 W HN 0.161 nan 8.180 nan 0.000 0.478 37 V N 3.541 123.617 119.914 0.270 0.000 2.709 37 V HA 0.436 4.400 4.120 -0.261 0.000 0.308 37 V C -0.404 175.853 176.094 0.271 0.000 1.062 37 V CA -1.466 61.005 62.300 0.286 0.000 0.901 37 V CB 1.799 33.886 31.823 0.440 0.000 1.003 37 V HN 0.404 nan 8.190 nan 0.000 0.425 38 K N 3.161 123.619 120.400 0.096 0.000 2.138 38 K HA 0.652 4.815 4.320 -0.261 0.000 0.263 38 K C -0.771 175.838 176.600 0.015 0.000 0.965 38 K CA -0.584 55.604 56.287 -0.166 0.000 0.868 38 K CB 1.558 33.920 32.500 -0.231 0.000 1.083 38 K HN 0.777 nan 8.250 nan 0.000 0.443 39 Q N 4.430 124.199 119.800 -0.051 0.000 2.589 39 Q HA 0.205 4.389 4.340 -0.261 0.000 0.245 39 Q C -1.114 174.892 176.000 0.010 0.000 0.931 39 Q CA -0.724 55.123 55.803 0.074 0.000 0.730 39 Q CB 0.954 29.828 28.738 0.227 0.000 1.315 39 Q HN 0.553 nan 8.270 nan 0.000 0.469 40 R N 3.052 123.571 120.500 0.031 0.000 2.734 40 R HA 0.162 4.345 4.340 -0.261 0.000 0.266 40 R C -2.297 174.036 176.300 0.055 0.000 1.044 40 R CA -1.492 54.632 56.100 0.041 0.000 1.128 40 R CB -0.221 30.119 30.300 0.067 0.000 1.010 40 R HN 0.451 nan 8.270 nan 0.000 0.461 41 P HA -0.144 nan 4.420 nan 0.000 0.256 41 P C -0.278 177.061 177.300 0.065 0.000 1.173 41 P CA 0.920 64.062 63.100 0.069 0.000 0.768 41 P CB 0.216 31.966 31.700 0.084 0.000 0.758 42 E N 0.162 120.398 120.200 0.061 0.000 2.868 42 E HA -0.237 3.956 4.350 -0.261 0.000 0.278 42 E C -0.140 176.490 176.600 0.050 0.000 1.009 42 E CA 1.220 57.652 56.400 0.053 0.000 0.856 42 E CB -0.737 28.995 29.700 0.053 0.000 1.428 42 E HN 0.562 nan 8.360 nan 0.000 0.423 43 K N -1.304 119.130 120.400 0.056 0.000 2.349 43 K HA 0.594 4.757 4.320 -0.261 0.000 0.243 43 K C 0.580 177.217 176.600 0.062 0.000 1.058 43 K CA -0.255 56.066 56.287 0.057 0.000 0.871 43 K CB 1.092 33.630 32.500 0.064 0.000 1.337 43 K HN 0.038 nan 8.250 nan 0.000 0.469 44 G N 0.384 109.224 108.800 0.067 0.000 2.683 44 G HA2 0.220 4.023 3.960 -0.261 0.000 0.260 44 G HA3 0.220 4.023 3.960 -0.261 0.000 0.260 44 G C -0.509 174.451 174.900 0.101 0.000 1.238 44 G CA -0.518 44.625 45.100 0.071 0.000 0.934 44 G HN 0.319 nan 8.290 nan 0.000 0.534 45 L N 0.447 121.734 121.223 0.108 0.000 2.265 45 L HA 0.314 4.497 4.340 -0.261 0.000 0.288 45 L C -0.057 176.943 176.870 0.216 0.000 1.058 45 L CA -0.136 54.802 54.840 0.162 0.000 0.809 45 L CB 1.124 43.266 42.059 0.137 0.000 1.179 45 L HN 0.525 nan 8.230 nan 0.000 0.429 46 E N 2.872 123.224 120.200 0.253 0.000 2.145 46 E HA 0.124 4.317 4.350 -0.261 0.000 0.270 46 E C -1.288 175.536 176.600 0.373 0.000 0.906 46 E CA -0.621 55.977 56.400 0.329 0.000 0.761 46 E CB 1.603 31.525 29.700 0.370 0.000 1.116 46 E HN 0.394 nan 8.360 nan 0.000 0.408 47 W N 5.527 126.963 121.300 0.226 0.000 2.419 47 W HA 0.216 4.723 4.660 -0.256 0.000 0.312 47 W C -0.013 176.628 176.519 0.204 0.000 1.323 47 W CA -0.109 57.361 57.345 0.208 0.000 1.293 47 W CB 0.324 29.904 29.460 0.201 0.000 1.324 47 W HN 0.664 nan 8.180 nan 0.000 0.512 48 I N 4.841 125.205 120.570 -0.343 0.000 2.235 48 I HA 0.200 4.213 4.170 -0.261 0.000 0.241 48 I C 1.560 177.290 176.117 -0.646 0.000 1.085 48 I CA 1.367 62.357 61.300 -0.516 0.000 1.378 48 I CB -0.515 37.155 38.000 -0.549 0.000 1.076 48 I HN 0.587 nan 8.210 nan 0.000 0.415 49 G N 0.212 108.261 108.800 -1.252 0.000 2.320 49 G HA2 0.459 4.262 3.960 -0.261 0.000 0.296 49 G HA3 0.459 4.262 3.960 -0.261 0.000 0.296 49 G C -1.555 172.768 174.900 -0.962 0.000 1.306 49 G CA -0.854 43.366 45.100 -1.467 0.000 0.836 49 G HN 0.252 nan 8.290 nan 0.000 0.517 50 R N -1.310 118.843 120.500 -0.578 0.000 2.799 50 R HA 0.858 5.041 4.340 -0.261 0.000 0.270 50 R C -1.581 174.500 176.300 -0.365 0.000 1.010 50 R CA -1.023 54.836 56.100 -0.401 0.000 0.916 50 R CB 2.263 32.313 30.300 -0.417 0.000 1.228 50 R HN 0.670 nan 8.270 nan 0.000 0.469 51 I N 2.021 122.429 120.570 -0.270 0.000 2.512 51 I HA 0.223 4.236 4.170 -0.261 0.000 0.287 51 I C -1.317 174.744 176.117 -0.095 0.000 1.069 51 I CA -0.546 60.653 61.300 -0.168 0.000 1.056 51 I CB 2.054 40.013 38.000 -0.068 0.000 1.229 51 I HN 0.820 nan 8.210 nan 0.000 0.429 52 D N 9.911 130.275 120.400 -0.061 0.000 2.422 52 D HA 0.274 4.757 4.640 -0.261 0.000 0.227 52 D C -1.817 174.523 176.300 0.066 0.000 1.190 52 D CA -2.117 51.947 54.000 0.106 0.000 0.905 52 D CB 1.524 42.387 40.800 0.105 0.000 1.034 52 D HN 0.255 nan 8.370 nan 0.000 0.507 53 P HA -0.160 nan 4.420 nan 0.000 0.218 53 P C 0.957 178.276 177.300 0.032 0.000 1.146 53 P CA 1.259 64.379 63.100 0.033 0.000 0.813 53 P CB 0.299 32.009 31.700 0.017 0.000 0.778 54 A N -0.069 122.779 122.820 0.047 0.000 1.858 54 A HA -0.175 3.988 4.320 -0.261 0.000 0.216 54 A C 2.245 179.851 177.584 0.036 0.000 1.190 54 A CA 2.490 54.550 52.037 0.037 0.000 0.617 54 A CB -1.360 17.669 19.000 0.047 0.000 0.827 54 A HN 0.349 nan 8.150 nan 0.000 0.443 55 S N -2.757 112.970 115.700 0.046 0.000 2.517 55 S HA 0.410 4.723 4.470 -0.261 0.000 0.214 55 S C 1.444 176.057 174.600 0.022 0.000 0.991 55 S CA 1.060 59.281 58.200 0.034 0.000 0.906 55 S CB 0.156 63.382 63.200 0.042 0.000 0.789 55 S HN 1.939 nan 8.310 nan 0.000 0.513 56 G N 2.311 111.122 108.800 0.018 0.000 2.184 56 G HA2 -0.330 3.473 3.960 -0.261 0.000 0.264 56 G HA3 -0.330 3.473 3.960 -0.261 0.000 0.264 56 G C -0.053 174.842 174.900 -0.007 0.000 0.975 56 G CA 0.210 45.316 45.100 0.010 0.000 0.642 56 G HN 0.704 nan 8.290 nan 0.000 0.536 57 N N 1.512 120.204 118.700 -0.015 0.000 2.427 57 N HA 0.332 4.915 4.740 -0.261 0.000 0.269 57 N C 0.440 175.888 175.510 -0.104 0.000 1.235 57 N CA 0.830 53.857 53.050 -0.039 0.000 0.934 57 N CB 0.248 38.720 38.487 -0.026 0.000 1.121 57 N HN 0.449 nan 8.380 nan 0.000 0.480 58 T N 0.702 115.181 114.554 -0.125 0.000 2.888 58 T HA 0.524 4.717 4.350 -0.261 0.000 0.284 58 T C -0.480 174.040 174.700 -0.301 0.000 1.017 58 T CA -0.830 61.101 62.100 -0.283 0.000 1.022 58 T CB 2.156 70.825 68.868 -0.332 0.000 1.013 58 T HN 0.292 nan 8.240 nan 0.000 0.465 59 K N 1.086 121.232 120.400 -0.424 0.000 2.464 59 K HA 0.696 4.859 4.320 -0.261 0.000 0.253 59 K C -1.753 174.642 176.600 -0.342 0.000 0.933 59 K CA -0.624 55.558 56.287 -0.176 0.000 0.801 59 K CB 1.791 34.317 32.500 0.043 0.000 1.271 59 K HN 0.719 nan 8.250 nan 0.000 0.430 60 Y N -0.687 119.672 120.300 0.098 0.000 2.665 60 Y HA 0.360 4.757 4.550 -0.256 0.000 0.336 60 Y C -0.331 175.712 175.900 0.237 0.000 1.085 60 Y CA -0.929 57.196 58.100 0.042 0.000 1.096 60 Y CB 1.510 39.998 38.460 0.047 0.000 1.301 60 Y HN 0.434 nan 8.280 nan 0.000 0.493 61 D N 1.505 122.192 120.400 0.479 0.000 2.249 61 D HA 0.218 4.702 4.640 -0.261 0.000 0.246 61 D C -1.969 174.524 176.300 0.322 0.000 1.114 61 D CA -1.900 52.389 54.000 0.483 0.000 0.854 61 D CB 1.930 43.099 40.800 0.615 0.000 1.132 61 D HN 0.208 nan 8.370 nan 0.000 0.461 62 P HA -0.215 nan 4.420 nan 0.000 0.218 62 P C 0.905 178.209 177.300 0.007 0.000 1.152 62 P CA 1.773 64.934 63.100 0.101 0.000 0.857 62 P CB 0.259 32.006 31.700 0.079 0.000 0.787 63 K N -2.093 118.259 120.400 -0.080 0.000 2.211 63 K HA -0.108 4.056 4.320 -0.261 0.000 0.204 63 K C 1.188 177.530 176.600 -0.429 0.000 1.047 63 K CA 1.245 57.345 56.287 -0.311 0.000 0.935 63 K CB -0.482 31.699 32.500 -0.532 0.000 0.728 63 K HN 0.254 nan 8.250 nan 0.000 0.452 64 F N 1.502 121.468 119.950 0.027 0.000 2.678 64 F HA 0.074 4.443 4.527 -0.263 0.000 0.305 64 F C 2.138 177.837 175.800 -0.169 0.000 1.090 64 F CA -0.422 57.560 58.000 -0.030 0.000 1.272 64 F CB -0.116 38.898 39.000 0.024 0.000 1.060 64 F HN 0.028 nan 8.300 nan 0.000 0.576 65 Q N 1.275 121.054 119.800 -0.035 0.000 2.096 65 Q HA -0.288 3.895 4.340 -0.261 0.000 0.208 65 Q C 0.861 176.710 176.000 -0.251 0.000 0.993 65 Q CA 2.645 58.324 55.803 -0.207 0.000 0.862 65 Q CB -0.890 27.804 28.738 -0.075 0.000 0.915 65 Q HN 0.555 nan 8.270 nan 0.000 0.416 66 D N -0.420 119.901 120.400 -0.132 0.000 2.355 66 D HA -0.014 4.469 4.640 -0.261 0.000 0.206 66 D C 1.742 177.988 176.300 -0.090 0.000 1.010 66 D CA 0.369 54.302 54.000 -0.111 0.000 0.875 66 D CB 0.074 40.831 40.800 -0.071 0.000 0.966 66 D HN 0.103 nan 8.370 nan 0.000 0.512 67 K N 0.875 121.248 120.400 -0.044 0.000 2.186 67 K HA 0.287 4.451 4.320 -0.261 0.000 0.202 67 K C 0.256 176.844 176.600 -0.020 0.000 1.052 67 K CA 0.572 56.865 56.287 0.009 0.000 0.965 67 K CB 0.073 32.639 32.500 0.110 0.000 0.746 67 K HN 0.228 nan 8.250 nan 0.000 0.457 68 A N -0.783 121.999 122.820 -0.063 0.000 2.322 68 A HA 0.717 4.881 4.320 -0.261 0.000 0.327 68 A C -1.046 176.387 177.584 -0.251 0.000 1.134 68 A CA -0.542 51.416 52.037 -0.131 0.000 0.831 68 A CB 1.544 20.505 19.000 -0.065 0.000 1.288 68 A HN 0.126 nan 8.150 nan 0.000 0.472 69 T N 1.464 115.951 114.554 -0.112 0.000 3.335 69 T HA 0.395 4.589 4.350 -0.261 0.000 0.321 69 T C -0.871 173.865 174.700 0.059 0.000 0.960 69 T CA -0.011 62.090 62.100 0.002 0.000 1.034 69 T CB 0.259 69.091 68.868 -0.060 0.000 1.040 69 T HN 0.477 nan 8.240 nan 0.000 0.454 70 I N 3.647 124.349 120.570 0.219 0.000 2.392 70 I HA 0.633 4.646 4.170 -0.261 0.000 0.295 70 I C 0.781 176.939 176.117 0.069 0.000 0.985 70 I CA -0.443 60.885 61.300 0.047 0.000 1.221 70 I CB 1.728 39.726 38.000 -0.003 0.000 1.366 70 I HN 0.699 nan 8.210 nan 0.000 0.467 71 T N 2.178 116.792 114.554 0.100 0.000 2.812 71 T HA 0.937 5.130 4.350 -0.261 0.000 0.294 71 T C -0.771 174.065 174.700 0.226 0.000 1.159 71 T CA -0.912 61.262 62.100 0.123 0.000 1.008 71 T CB 2.171 71.083 68.868 0.073 0.000 1.289 71 T HN 0.777 nan 8.240 nan 0.000 0.514 72 A N -0.028 122.912 122.820 0.201 0.000 2.609 72 A HA 0.786 4.949 4.320 -0.261 0.000 0.291 72 A C -1.914 175.779 177.584 0.182 0.000 1.096 72 A CA -0.729 51.426 52.037 0.196 0.000 0.684 72 A CB 1.828 20.879 19.000 0.085 0.000 1.282 72 A HN 0.930 nan 8.150 nan 0.000 0.412 73 D N 0.070 120.562 120.400 0.154 0.000 2.328 73 D HA 0.357 4.841 4.640 -0.261 0.000 0.243 73 D C 1.080 177.404 176.300 0.040 0.000 1.324 73 D CA 0.461 54.532 54.000 0.117 0.000 0.966 73 D CB 0.763 41.683 40.800 0.199 0.000 1.324 73 D HN 0.527 nan 8.370 nan 0.000 0.549 74 T N -0.822 113.739 114.554 0.012 0.000 2.869 74 T HA -0.197 3.996 4.350 -0.261 0.000 0.270 74 T C 1.743 176.424 174.700 -0.032 0.000 1.082 74 T CA 1.374 63.459 62.100 -0.026 0.000 1.123 74 T CB -0.187 68.666 68.868 -0.024 0.000 0.856 74 T HN 0.225 nan 8.240 nan 0.000 0.499 75 S N 2.948 118.643 115.700 -0.008 0.000 2.378 75 S HA -0.152 4.161 4.470 -0.261 0.000 0.221 75 S C 2.353 176.941 174.600 -0.020 0.000 1.037 75 S CA 1.637 59.831 58.200 -0.008 0.000 1.069 75 S CB -0.825 62.381 63.200 0.011 0.000 1.006 75 S HN 0.831 nan 8.310 nan 0.000 0.423 76 S N 1.307 117.003 115.700 -0.006 0.000 2.607 76 S HA 0.137 4.451 4.470 -0.261 0.000 0.224 76 S C 0.593 175.154 174.600 -0.067 0.000 0.969 76 S CA 0.356 58.544 58.200 -0.019 0.000 0.927 76 S CB -0.605 62.607 63.200 0.020 0.000 0.772 76 S HN 0.409 nan 8.310 nan 0.000 0.533 77 N N 1.069 119.716 118.700 -0.089 0.000 2.740 77 N HA -0.137 4.446 4.740 -0.261 0.000 0.248 77 N C -1.147 174.260 175.510 -0.172 0.000 1.062 77 N CA 1.093 54.050 53.050 -0.155 0.000 0.704 77 N CB -1.717 36.649 38.487 -0.202 0.000 0.968 77 N HN 0.555 nan 8.380 nan 0.000 0.547 78 T N -0.367 114.092 114.554 -0.158 0.000 2.876 78 T HA 0.846 5.039 4.350 -0.261 0.000 0.289 78 T C -0.085 174.418 174.700 -0.329 0.000 1.014 78 T CA 0.039 61.975 62.100 -0.273 0.000 0.986 78 T CB 1.893 70.534 68.868 -0.378 0.000 1.021 78 T HN 0.382 nan 8.240 nan 0.000 0.458 79 A N 2.154 124.790 122.820 -0.307 0.000 2.322 79 A HA 0.942 5.105 4.320 -0.261 0.000 0.327 79 A C -1.743 175.735 177.584 -0.176 0.000 1.134 79 A CA -0.671 51.314 52.037 -0.086 0.000 0.831 79 A CB 0.962 20.039 19.000 0.129 0.000 1.288 79 A HN 0.808 nan 8.150 nan 0.000 0.472 80 Y N -1.155 119.272 120.300 0.212 0.000 2.588 80 Y HA 0.633 5.026 4.550 -0.262 0.000 0.343 80 Y C -0.767 174.886 175.900 -0.412 0.000 1.065 80 Y CA -0.825 57.265 58.100 -0.016 0.000 1.038 80 Y CB 2.217 40.637 38.460 -0.067 0.000 1.297 80 Y HN 0.596 nan 8.280 nan 0.000 0.467 81 L N 2.373 123.208 121.223 -0.647 0.000 2.404 81 L HA 0.487 4.670 4.340 -0.261 0.000 0.272 81 L C -1.085 175.484 176.870 -0.502 0.000 0.980 81 L CA -0.491 53.815 54.840 -0.890 0.000 0.836 81 L CB 1.850 42.888 42.059 -1.701 0.000 1.238 81 L HN 0.723 nan 8.230 nan 0.000 0.408 82 Q N 4.833 124.440 119.800 -0.321 0.000 2.400 82 Q HA 0.455 4.639 4.340 -0.261 0.000 0.255 82 Q C -1.620 174.247 176.000 -0.222 0.000 1.008 82 Q CA -0.787 54.875 55.803 -0.235 0.000 0.841 82 Q CB 0.989 29.628 28.738 -0.165 0.000 1.220 82 Q HN 0.549 nan 8.270 nan 0.000 0.474 83 L N 2.571 123.650 121.223 -0.240 0.000 2.289 83 L HA 0.468 4.651 4.340 -0.261 0.000 0.285 83 L C -0.138 176.657 176.870 -0.126 0.000 1.049 83 L CA 0.073 54.801 54.840 -0.186 0.000 0.804 83 L CB 1.507 43.422 42.059 -0.240 0.000 1.195 83 L HN 0.572 nan 8.230 nan 0.000 0.428 84 S N 1.045 116.693 115.700 -0.087 0.000 2.501 84 S HA 0.530 4.843 4.470 -0.261 0.000 0.301 84 S C -0.110 174.463 174.600 -0.045 0.000 1.096 84 S CA -0.616 57.543 58.200 -0.068 0.000 1.063 84 S CB 1.373 64.532 63.200 -0.068 0.000 1.042 84 S HN 0.608 nan 8.310 nan 0.000 0.494 85 S N 1.266 116.942 115.700 -0.041 0.000 3.527 85 S HA -0.137 4.176 4.470 -0.261 0.000 0.409 85 S C 0.096 174.686 174.600 -0.018 0.000 0.900 85 S CA -0.054 58.129 58.200 -0.029 0.000 1.320 85 S CB -1.699 61.486 63.200 -0.025 0.000 0.915 85 S HN 0.606 nan 8.310 nan 0.000 0.575 86 L N 1.305 122.516 121.223 -0.020 0.000 2.506 86 L HA 0.245 4.428 4.340 -0.261 0.000 0.281 86 L C 1.084 177.956 176.870 0.004 0.000 1.228 86 L CA 0.504 55.341 54.840 -0.005 0.000 0.850 86 L CB 0.274 42.327 42.059 -0.011 0.000 1.110 86 L HN 0.421 nan 8.230 nan 0.000 0.496 87 T N -0.929 113.639 114.554 0.023 0.000 2.901 87 T HA 0.158 4.351 4.350 -0.261 0.000 0.293 87 T C 0.794 175.515 174.700 0.035 0.000 1.084 87 T CA -0.269 61.844 62.100 0.022 0.000 1.008 87 T CB 1.870 70.755 68.868 0.027 0.000 1.170 87 T HN 0.699 nan 8.240 nan 0.000 0.509 88 S N 0.285 115.999 115.700 0.024 0.000 2.500 88 S HA -0.087 4.226 4.470 -0.261 0.000 0.239 88 S C 1.249 175.884 174.600 0.058 0.000 0.989 88 S CA 0.840 59.057 58.200 0.030 0.000 0.951 88 S CB -0.421 62.783 63.200 0.006 0.000 0.759 88 S HN 0.743 nan 8.310 nan 0.000 0.523 89 E N 1.157 121.397 120.200 0.066 0.000 2.347 89 E HA -0.058 4.135 4.350 -0.261 0.000 0.196 89 E C 0.632 177.319 176.600 0.145 0.000 1.008 89 E CA 0.784 57.238 56.400 0.091 0.000 0.852 89 E CB -0.057 29.690 29.700 0.078 0.000 0.783 89 E HN 0.546 nan 8.360 nan 0.000 0.505 90 D N 0.341 120.836 120.400 0.158 0.000 2.339 90 D HA -0.012 4.471 4.640 -0.261 0.000 0.217 90 D C -0.004 176.471 176.300 0.291 0.000 1.050 90 D CA 0.413 54.562 54.000 0.248 0.000 0.856 90 D CB 0.218 41.124 40.800 0.176 0.000 0.922 90 D HN -0.076 nan 8.370 nan 0.000 0.518 91 T N 1.492 116.161 114.554 0.193 0.000 2.769 91 T HA 0.526 4.719 4.350 -0.261 0.000 0.293 91 T C 0.194 174.992 174.700 0.164 0.000 0.931 91 T CA -0.071 62.141 62.100 0.187 0.000 1.139 91 T CB 0.768 69.714 68.868 0.131 0.000 0.881 91 T HN 0.154 nan 8.240 nan 0.000 0.532 92 A N 3.186 126.110 122.820 0.173 0.000 2.490 92 A HA 0.607 4.770 4.320 -0.261 0.000 0.292 92 A C -1.067 176.483 177.584 -0.057 0.000 1.047 92 A CA -0.828 51.204 52.037 -0.007 0.000 0.632 92 A CB 0.643 19.530 19.000 -0.188 0.000 1.323 92 A HN 0.532 nan 8.150 nan 0.000 0.448 93 V N 0.607 120.428 119.914 -0.155 0.000 2.546 93 V HA 0.422 4.386 4.120 -0.261 0.000 0.284 93 V C -1.074 174.809 176.094 -0.352 0.000 1.050 93 V CA 0.144 62.332 62.300 -0.186 0.000 0.981 93 V CB 0.721 32.369 31.823 -0.290 0.000 0.990 93 V HN 0.650 nan 8.190 nan 0.000 0.474 94 Y N 3.951 124.228 120.300 -0.038 0.000 2.345 94 Y HA 0.528 4.920 4.550 -0.263 0.000 0.331 94 Y C -0.396 175.604 175.900 0.167 0.000 0.959 94 Y CA -0.562 57.642 58.100 0.175 0.000 1.204 94 Y CB 1.060 39.687 38.460 0.279 0.000 1.135 94 Y HN 0.520 nan 8.280 nan 0.000 0.477 95 Y N 2.307 122.794 120.300 0.312 0.000 2.323 95 Y HA 0.479 4.873 4.550 -0.261 0.000 0.331 95 Y C 0.475 176.212 175.900 -0.271 0.000 1.092 95 Y CA -1.223 56.971 58.100 0.156 0.000 1.150 95 Y CB 1.040 39.752 38.460 0.419 0.000 1.200 95 Y HN 0.667 nan 8.280 nan 0.000 0.472 96 c N 1.095 119.403 118.600 -0.486 0.000 2.435 96 c HA 1.016 5.429 4.570 -0.261 0.000 0.333 96 c C -0.174 173.527 174.090 -0.649 0.000 1.202 96 c CA -0.857 54.818 56.329 -1.090 0.000 1.830 96 c CB 0.290 41.894 42.510 -1.510 0.000 2.326 96 c HN 1.013 nan 8.230 nan 0.000 0.507 97 A N 1.658 124.075 122.820 -0.671 0.000 2.486 97 A HA 0.887 5.050 4.320 -0.261 0.000 0.300 97 A C -0.269 177.189 177.584 -0.209 0.000 1.048 97 A CA 0.117 51.763 52.037 -0.651 0.000 0.696 97 A CB 1.202 19.365 19.000 -1.395 0.000 1.278 97 A HN 2.003 nan 8.150 nan 0.000 0.405 98 G N 0.902 109.704 108.800 0.004 0.000 2.384 98 G HA2 0.675 4.479 3.960 -0.261 0.000 0.316 98 G HA3 0.675 4.479 3.960 -0.261 0.000 0.316 98 G C -0.794 174.313 174.900 0.345 0.000 1.160 98 G CA -0.221 45.008 45.100 0.216 0.000 0.936 98 G HN 1.818 nan 8.290 nan 0.000 0.455 99 Y N 0.163 120.611 120.300 0.246 0.000 2.810 99 Y HA 0.542 4.931 4.550 -0.268 0.000 0.355 99 Y C -0.352 175.658 175.900 0.183 0.000 1.211 99 Y CA -0.654 57.566 58.100 0.200 0.000 1.112 99 Y CB 0.781 39.261 38.460 0.033 0.000 1.383 99 Y HN 0.606 nan 8.280 nan 0.000 0.458 100 D N -0.858 119.678 120.400 0.226 0.000 2.614 100 D HA 0.168 4.651 4.640 -0.261 0.000 0.129 100 D C 0.099 176.199 176.300 -0.334 0.000 1.441 100 D CA 0.056 53.957 54.000 -0.164 0.000 1.519 100 D CB 0.407 40.876 40.800 -0.552 0.000 1.929 100 D HN 0.413 nan 8.370 nan 0.000 0.204 101 Y N 0.310 120.683 120.300 0.122 0.000 2.471 101 Y HA 0.599 5.177 4.550 0.048 0.000 0.249 101 Y C 1.079 177.028 175.900 0.082 0.000 1.116 101 Y CA -0.241 57.923 58.100 0.106 0.000 1.240 101 Y CB 1.835 40.333 38.460 0.065 0.000 1.251 101 Y HN 0.360 nan 8.280 nan 0.000 0.527 102 G N -0.090 108.829 108.800 0.198 0.000 3.217 102 G HA2 0.067 3.871 3.960 -0.261 0.000 0.213 102 G HA3 0.067 3.871 3.960 -0.261 0.000 0.213 102 G C 0.517 175.480 174.900 0.106 0.000 1.294 102 G CA -0.185 45.000 45.100 0.143 0.000 0.987 102 G HN 0.109 nan 8.290 nan 0.000 0.584 103 N N -0.664 118.089 118.700 0.089 0.000 2.515 103 N HA -0.020 4.563 4.740 -0.261 0.000 0.185 103 N C 0.155 175.692 175.510 0.045 0.000 1.109 103 N CA -0.136 52.935 53.050 0.036 0.000 0.903 103 N CB -0.022 38.473 38.487 0.014 0.000 0.969 103 N HN 0.205 nan 8.380 nan 0.000 0.450 104 F N 2.486 122.456 119.950 0.032 0.000 2.468 104 F HA 0.222 4.590 4.527 -0.265 0.000 0.356 104 F C -0.473 175.376 175.800 0.083 0.000 1.167 104 F CA -0.416 57.635 58.000 0.085 0.000 1.135 104 F CB 0.020 39.052 39.000 0.053 0.000 1.197 104 F HN -0.078 nan 8.300 nan 0.000 0.569 105 D N 6.129 126.264 120.400 -0.441 0.000 2.602 105 D HA 0.176 4.659 4.640 -0.261 0.000 0.245 105 D C -1.720 174.257 176.300 -0.539 0.000 1.325 105 D CA -0.235 53.580 54.000 -0.309 0.000 0.952 105 D CB 0.857 41.497 40.800 -0.267 0.000 1.317 105 D HN 0.369 nan 8.370 nan 0.000 0.577 106 Y N 1.454 121.552 120.300 -0.337 0.000 2.462 106 Y HA 0.531 4.922 4.550 -0.265 0.000 0.346 106 Y C -0.504 175.387 175.900 -0.016 0.000 0.976 106 Y CA -0.734 57.248 58.100 -0.196 0.000 1.044 106 Y CB 1.582 39.795 38.460 -0.412 0.000 1.230 106 Y HN 0.270 nan 8.280 nan 0.000 0.455 107 W N 0.459 121.760 121.300 0.002 0.000 2.799 107 W HA 0.719 5.221 4.660 -0.263 0.000 0.349 107 W C 0.186 176.747 176.519 0.071 0.000 1.100 107 W CA -1.109 56.248 57.345 0.020 0.000 1.174 107 W CB 1.680 31.090 29.460 -0.082 0.000 1.427 107 W HN 0.673 nan 8.180 nan 0.000 0.547 108 G N 0.428 109.412 108.800 0.308 0.000 2.477 108 G HA2 0.275 4.079 3.960 -0.261 0.000 0.304 108 G HA3 0.275 4.079 3.960 -0.261 0.000 0.304 108 G C 0.051 175.149 174.900 0.330 0.000 1.175 108 G CA -0.365 44.876 45.100 0.235 0.000 0.907 108 G HN 0.450 nan 8.290 nan 0.000 0.509 109 Q N -0.478 119.460 119.800 0.229 0.000 2.439 109 Q HA 0.250 4.433 4.340 -0.261 0.000 0.211 109 Q C 1.317 177.447 176.000 0.216 0.000 0.978 109 Q CA 1.240 57.173 55.803 0.216 0.000 0.897 109 Q CB -0.376 28.442 28.738 0.132 0.000 0.956 109 Q HN 1.341 nan 8.270 nan 0.000 0.483 110 G N -1.115 107.790 108.800 0.175 0.000 2.721 110 G HA2 -0.151 3.652 3.960 -0.261 0.000 0.686 110 G HA3 -0.151 3.652 3.960 -0.261 0.000 0.686 110 G C -0.685 174.199 174.900 -0.027 0.000 1.236 110 G CA -0.390 44.642 45.100 -0.112 0.000 0.786 110 G HN 0.061 nan 8.290 nan 0.000 0.616 111 T N 1.116 115.676 114.554 0.010 0.000 2.812 111 T HA 0.634 4.827 4.350 -0.261 0.000 0.282 111 T C 0.366 175.130 174.700 0.106 0.000 0.990 111 T CA 0.324 62.486 62.100 0.104 0.000 0.960 111 T CB 1.730 70.725 68.868 0.211 0.000 0.948 111 T HN 1.205 nan 8.240 nan 0.000 0.438 112 T N 3.793 118.398 114.554 0.086 0.000 2.744 112 T HA 0.556 4.750 4.350 -0.261 0.000 0.291 112 T C -0.534 174.260 174.700 0.157 0.000 0.957 112 T CA -0.674 61.489 62.100 0.105 0.000 1.002 112 T CB 0.028 68.933 68.868 0.063 0.000 0.919 112 T HN 0.346 nan 8.240 nan 0.000 0.468 113 L N 5.820 127.186 121.223 0.239 0.000 2.295 113 L HA 0.655 4.838 4.340 -0.261 0.000 0.285 113 L C -0.209 176.782 176.870 0.202 0.000 1.035 113 L CA 0.082 55.048 54.840 0.209 0.000 0.806 113 L CB 1.793 43.987 42.059 0.225 0.000 1.214 113 L HN 0.791 nan 8.230 nan 0.000 0.426 114 T N 3.402 118.059 114.554 0.172 0.000 2.847 114 T HA 0.401 4.594 4.350 -0.261 0.000 0.291 114 T C -0.453 174.338 174.700 0.153 0.000 0.998 114 T CA -0.545 61.668 62.100 0.188 0.000 0.967 114 T CB 1.269 70.292 68.868 0.259 0.000 0.954 114 T HN 0.229 nan 8.240 nan 0.000 0.441 115 V N 3.515 123.492 119.914 0.105 0.000 2.338 115 V HA 0.539 4.502 4.120 -0.261 0.000 0.255 115 V C 0.343 176.439 176.094 0.004 0.000 1.082 115 V CA 0.010 62.341 62.300 0.051 0.000 0.951 115 V CB 0.238 32.084 31.823 0.038 0.000 1.102 115 V HN 0.991 nan 8.190 nan 0.000 0.489 116 S N 2.911 118.598 115.700 -0.022 0.000 2.546 116 S HA 0.380 4.693 4.470 -0.261 0.000 0.272 116 S C 0.882 175.343 174.600 -0.232 0.000 1.140 116 S CA -0.262 57.833 58.200 -0.174 0.000 0.920 116 S CB 2.238 65.243 63.200 -0.325 0.000 1.083 116 S HN 0.581 nan 8.310 nan 0.000 0.476 117 S N 2.829 118.384 115.700 -0.243 0.000 2.387 117 S HA 0.184 4.497 4.470 -0.261 0.000 0.226 117 S C 1.218 175.654 174.600 -0.273 0.000 1.026 117 S CA 0.590 58.671 58.200 -0.197 0.000 0.972 117 S CB -0.564 62.547 63.200 -0.148 0.000 0.814 117 S HN 1.150 nan 8.310 nan 0.000 0.477 118 A N 2.022 124.571 122.820 -0.453 0.000 2.624 118 A HA 0.035 4.198 4.320 -0.261 0.000 0.231 118 A C 0.402 177.756 177.584 -0.383 0.000 1.034 118 A CA 0.382 52.111 52.037 -0.513 0.000 0.754 118 A CB -0.034 18.445 19.000 -0.868 0.000 0.953 118 A HN 0.471 nan 8.150 nan 0.000 0.509 119 E N 0.123 120.245 120.200 -0.130 0.000 2.239 119 E HA 0.350 4.543 4.350 -0.261 0.000 0.261 119 E C 0.183 176.894 176.600 0.185 0.000 1.016 119 E CA -0.345 56.075 56.400 0.033 0.000 0.882 119 E CB 1.198 30.915 29.700 0.029 0.000 1.190 119 E HN 0.700 nan 8.360 nan 0.000 0.415 120 T N 1.720 116.419 114.554 0.243 0.000 2.758 120 T HA 0.010 4.203 4.350 -0.261 0.000 0.249 120 T C -0.588 174.265 174.700 0.256 0.000 1.011 120 T CA 0.156 62.431 62.100 0.292 0.000 1.301 120 T CB -0.915 68.057 68.868 0.173 0.000 0.992 120 T HN 0.308 nan 8.240 nan 0.000 0.549 121 T N 8.731 123.489 114.554 0.339 0.000 2.867 121 T HA 0.495 4.688 4.350 -0.261 0.000 0.282 121 T C -2.507 172.398 174.700 0.341 0.000 1.000 121 T CA -1.272 60.990 62.100 0.270 0.000 1.042 121 T CB 1.620 70.619 68.868 0.217 0.000 0.973 121 T HN 0.372 nan 8.240 nan 0.000 0.465 122 P HA 0.342 nan 4.420 nan 0.000 0.276 122 P C -2.522 174.842 177.300 0.107 0.000 1.244 122 P CA -1.755 61.483 63.100 0.229 0.000 0.801 122 P CB -0.024 31.751 31.700 0.125 0.000 1.006 123 P HA 0.169 nan 4.420 nan 0.000 0.281 123 P C -0.906 176.335 177.300 -0.097 0.000 1.264 123 P CA -0.355 62.737 63.100 -0.013 0.000 0.824 123 P CB 0.789 32.367 31.700 -0.202 0.000 1.092 124 S N 0.411 116.021 115.700 -0.149 0.000 2.410 124 S HA 0.295 4.608 4.470 -0.261 0.000 0.304 124 S C 0.122 174.328 174.600 -0.657 0.000 1.095 124 S CA -0.567 57.391 58.200 -0.403 0.000 1.089 124 S CB 0.151 63.117 63.200 -0.389 0.000 0.968 124 S HN 0.168 nan 8.310 nan 0.000 0.480 125 V N 5.007 124.595 119.914 -0.543 0.000 2.432 125 V HA 0.360 4.323 4.120 -0.261 0.000 0.275 125 V C -1.035 174.779 176.094 -0.466 0.000 1.043 125 V CA -0.534 61.518 62.300 -0.413 0.000 0.925 125 V CB 0.012 31.689 31.823 -0.245 0.000 0.985 125 V HN 0.717 nan 8.190 nan 0.000 0.466 126 Y N 6.076 126.377 120.300 0.002 0.000 2.341 126 Y HA 0.481 4.875 4.550 -0.262 0.000 0.338 126 Y C -2.169 173.740 175.900 0.016 0.000 0.965 126 Y CA -3.329 54.780 58.100 0.014 0.000 1.108 126 Y CB 1.970 40.446 38.460 0.026 0.000 1.180 126 Y HN 0.436 nan 8.280 nan 0.000 0.458 127 P HA 0.094 nan 4.420 nan 0.000 0.276 127 P C -0.886 176.495 177.300 0.136 0.000 1.243 127 P CA -0.167 63.007 63.100 0.123 0.000 0.768 127 P CB 1.265 33.037 31.700 0.120 0.000 0.856 128 L N 3.906 125.204 121.223 0.126 0.000 2.259 128 L HA 0.478 4.662 4.340 -0.261 0.000 0.288 128 L C 0.693 177.588 176.870 0.041 0.000 1.051 128 L CA -0.554 54.342 54.840 0.093 0.000 0.824 128 L CB 0.251 42.370 42.059 0.100 0.000 1.206 128 L HN 0.418 nan 8.230 nan 0.000 0.429 129 A N 5.797 128.648 122.820 0.052 0.000 2.301 129 A HA 0.840 5.003 4.320 -0.261 0.000 0.312 129 A C -2.149 175.456 177.584 0.034 0.000 1.182 129 A CA -1.234 50.830 52.037 0.046 0.000 0.826 129 A CB -0.011 19.092 19.000 0.172 0.000 1.134 129 A HN 0.586 nan 8.150 nan 0.000 0.501 130 P HA 0.249 nan 4.420 nan 0.000 0.270 130 P C 0.345 177.678 177.300 0.056 0.000 1.221 130 P CA 0.170 63.283 63.100 0.022 0.000 0.788 130 P CB 0.493 32.208 31.700 0.024 0.000 0.904 131 G N -0.192 108.631 108.800 0.038 0.000 3.005 131 G HA2 0.184 3.987 3.960 -0.261 0.000 0.342 131 G HA3 0.184 3.987 3.960 -0.261 0.000 0.342 131 G C 0.954 175.880 174.900 0.042 0.000 1.101 131 G CA -0.177 44.945 45.100 0.037 0.000 1.225 131 G HN 0.496 nan 8.290 nan 0.000 0.462 132 T N 1.981 116.571 114.554 0.060 0.000 3.227 132 T HA -0.427 3.766 4.350 -0.261 0.000 0.244 132 T C 2.590 177.321 174.700 0.052 0.000 1.016 132 T CA 2.640 64.780 62.100 0.067 0.000 1.202 132 T CB -0.100 68.807 68.868 0.066 0.000 0.763 132 T HN 0.751 nan 8.240 nan 0.000 0.539 133 A N 0.067 122.909 122.820 0.037 0.000 2.076 133 A HA 0.136 4.299 4.320 -0.261 0.000 0.220 133 A C 2.562 180.164 177.584 0.031 0.000 1.160 133 A CA 2.007 54.062 52.037 0.029 0.000 0.653 133 A CB -0.809 18.203 19.000 0.021 0.000 0.801 133 A HN 0.699 nan 8.150 nan 0.000 0.455 134 A N -0.886 121.956 122.820 0.036 0.000 2.067 134 A HA 0.165 4.328 4.320 -0.261 0.000 0.217 134 A C 1.950 179.565 177.584 0.051 0.000 1.156 134 A CA 1.239 53.297 52.037 0.035 0.000 0.683 134 A CB -0.412 18.604 19.000 0.027 0.000 0.808 134 A HN 0.553 nan 8.150 nan 0.000 0.455 135 L N 0.149 121.414 121.223 0.069 0.000 1.990 135 L HA -0.069 4.114 4.340 -0.261 0.000 0.213 135 L C 1.597 178.503 176.870 0.059 0.000 1.072 135 L CA 2.167 57.059 54.840 0.086 0.000 0.755 135 L CB -0.536 41.581 42.059 0.096 0.000 0.889 135 L HN 0.296 nan 8.230 nan 0.000 0.432 136 K N -0.446 119.980 120.400 0.043 0.000 3.165 136 K HA 0.139 4.302 4.320 -0.261 0.000 0.270 136 K C -0.249 176.367 176.600 0.027 0.000 1.111 136 K CA 0.015 56.321 56.287 0.031 0.000 1.216 136 K CB -0.266 32.248 32.500 0.024 0.000 1.229 136 K HN 0.354 nan 8.250 nan 0.000 0.435 137 S N -2.064 113.655 115.700 0.030 0.000 2.661 137 S HA 0.182 4.495 4.470 -0.261 0.000 0.285 137 S C 0.880 175.496 174.600 0.026 0.000 1.138 137 S CA -0.578 57.636 58.200 0.024 0.000 0.855 137 S CB 1.377 64.590 63.200 0.022 0.000 1.136 137 S HN 0.171 nan 8.310 nan 0.000 0.484 138 S N 1.283 116.995 115.700 0.020 0.000 2.372 138 S HA -0.032 4.281 4.470 -0.261 0.000 0.227 138 S C 0.729 175.342 174.600 0.021 0.000 1.044 138 S CA 1.312 59.523 58.200 0.018 0.000 1.050 138 S CB -0.472 62.735 63.200 0.011 0.000 0.901 138 S HN 0.637 nan 8.310 nan 0.000 0.447 139 M N 0.750 120.361 119.600 0.018 0.000 2.591 139 M HA 0.548 4.871 4.480 -0.261 0.000 0.306 139 M C -1.079 175.231 176.300 0.017 0.000 1.190 139 M CA -0.593 54.715 55.300 0.013 0.000 0.889 139 M CB 2.023 34.619 32.600 -0.007 0.000 1.728 139 M HN 0.042 nan 8.290 nan 0.000 0.458 140 V N 1.453 121.376 119.914 0.015 0.000 2.555 140 V HA 0.607 4.570 4.120 -0.261 0.000 0.302 140 V C -0.708 175.329 176.094 -0.095 0.000 1.038 140 V CA -0.036 62.265 62.300 0.002 0.000 0.887 140 V CB 2.188 34.070 31.823 0.098 0.000 0.991 140 V HN 0.937 nan 8.190 nan 0.000 0.434 141 T N 8.220 122.705 114.554 -0.115 0.000 2.779 141 T HA 0.646 4.839 4.350 -0.261 0.000 0.280 141 T C -0.384 174.178 174.700 -0.231 0.000 0.987 141 T CA -0.176 61.828 62.100 -0.160 0.000 0.966 141 T CB 0.932 69.754 68.868 -0.076 0.000 0.933 141 T HN 0.551 nan 8.240 nan 0.000 0.442 142 L N 1.653 122.680 121.223 -0.326 0.000 2.271 142 L HA 0.995 5.178 4.340 -0.261 0.000 0.265 142 L C 0.667 177.468 176.870 -0.114 0.000 1.013 142 L CA -1.030 53.623 54.840 -0.312 0.000 0.820 142 L CB 1.963 43.734 42.059 -0.480 0.000 1.352 142 L HN 0.805 nan 8.230 nan 0.000 0.443 143 G N -1.040 107.851 108.800 0.151 0.000 2.600 143 G HA2 0.566 4.369 3.960 -0.261 0.000 0.293 143 G HA3 0.566 4.369 3.960 -0.261 0.000 0.293 143 G C -2.258 172.887 174.900 0.409 0.000 1.408 143 G CA -0.341 44.996 45.100 0.395 0.000 0.782 143 G HN 0.590 nan 8.290 nan 0.000 0.482 144 c N -0.092 118.696 118.600 0.314 0.000 2.535 144 c HA 0.662 5.075 4.570 -0.261 0.000 0.319 144 c C -0.176 173.988 174.090 0.124 0.000 1.171 144 c CA -0.501 55.900 56.329 0.119 0.000 1.394 144 c CB 0.827 43.274 42.510 -0.104 0.000 1.990 144 c HN 0.703 nan 8.230 nan 0.000 0.466 145 L N 3.849 125.148 121.223 0.127 0.000 2.262 145 L HA 0.543 4.726 4.340 -0.261 0.000 0.288 145 L C -0.707 176.211 176.870 0.079 0.000 1.035 145 L CA -0.164 54.767 54.840 0.152 0.000 0.820 145 L CB 0.966 43.177 42.059 0.253 0.000 1.204 145 L HN 0.496 nan 8.230 nan 0.000 0.424 146 V N 5.890 125.849 119.914 0.075 0.000 2.288 146 V HA 0.292 4.255 4.120 -0.261 0.000 0.266 146 V C 0.242 176.449 176.094 0.189 0.000 1.048 146 V CA -0.455 61.855 62.300 0.017 0.000 0.842 146 V CB 1.038 32.828 31.823 -0.056 0.000 1.064 146 V HN 0.639 nan 8.190 nan 0.000 0.472 147 K N 2.837 123.314 120.400 0.129 0.000 2.185 147 K HA 0.612 4.775 4.320 -0.261 0.000 0.240 147 K C 1.038 177.748 176.600 0.184 0.000 0.983 147 K CA -0.016 56.382 56.287 0.186 0.000 0.873 147 K CB 1.585 34.212 32.500 0.212 0.000 1.118 147 K HN 0.767 nan 8.250 nan 0.000 0.441 148 G N 2.308 111.177 108.800 0.115 0.000 2.450 148 G HA2 -0.280 3.523 3.960 -0.261 0.000 0.302 148 G HA3 -0.280 3.523 3.960 -0.261 0.000 0.302 148 G C -0.386 174.588 174.900 0.124 0.000 0.957 148 G CA 1.496 46.641 45.100 0.074 0.000 1.005 148 G HN 0.602 nan 8.290 nan 0.000 0.514 149 Y N -2.640 117.707 120.300 0.078 0.000 2.618 149 Y HA 0.888 5.281 4.550 -0.261 0.000 0.326 149 Y C -0.291 175.800 175.900 0.318 0.000 1.168 149 Y CA -2.952 55.188 58.100 0.068 0.000 1.269 149 Y CB 1.283 39.594 38.460 -0.248 0.000 1.388 149 Y HN 0.317 nan 8.280 nan 0.000 0.528 150 F N 0.510 120.691 119.950 0.385 0.000 2.680 150 F HA 0.543 4.913 4.527 -0.262 0.000 0.315 150 F C -3.205 172.922 175.800 0.544 0.000 1.099 150 F CA -1.872 56.366 58.000 0.397 0.000 1.033 150 F CB 1.994 41.102 39.000 0.180 0.000 1.285 150 F HN 0.383 nan 8.300 nan 0.000 0.457 151 P HA 0.346 nan 4.420 nan 0.000 0.307 151 P C -1.062 176.269 177.300 0.050 0.000 1.307 151 P CA -0.550 62.215 63.100 -0.560 0.000 0.814 151 P CB 1.067 32.373 31.700 -0.656 0.000 1.311 152 E N 0.582 120.656 120.200 -0.210 0.000 2.409 152 E HA 0.137 4.331 4.350 -0.261 0.000 0.257 152 E C -1.740 174.839 176.600 -0.035 0.000 1.150 152 E CA -0.688 55.622 56.400 -0.150 0.000 0.942 152 E CB -0.220 29.190 29.700 -0.484 0.000 0.979 152 E HN 0.426 nan 8.360 nan 0.000 0.447 153 P HA 0.456 nan 4.420 nan 0.000 0.338 153 P C -1.006 176.296 177.300 0.003 0.000 1.273 153 P CA -0.506 62.587 63.100 -0.012 0.000 0.778 153 P CB 1.169 32.846 31.700 -0.040 0.000 1.452 154 V N -0.749 119.118 119.914 -0.078 0.000 2.882 154 V HA 0.302 4.265 4.120 -0.261 0.000 0.295 154 V C -0.476 175.554 176.094 -0.107 0.000 1.273 154 V CA -0.564 61.643 62.300 -0.155 0.000 0.949 154 V CB 1.814 33.387 31.823 -0.417 0.000 1.071 154 V HN 0.857 nan 8.190 nan 0.000 0.432 155 T N 1.661 116.159 114.554 -0.093 0.000 2.767 155 T HA 0.775 4.968 4.350 -0.261 0.000 0.284 155 T C -0.698 173.941 174.700 -0.101 0.000 0.973 155 T CA -0.663 61.394 62.100 -0.072 0.000 0.996 155 T CB 1.452 70.288 68.868 -0.054 0.000 0.927 155 T HN 0.399 nan 8.240 nan 0.000 0.456 156 V N 4.853 124.714 119.914 -0.088 0.000 2.350 156 V HA 0.584 4.547 4.120 -0.261 0.000 0.285 156 V C 0.685 176.714 176.094 -0.109 0.000 1.014 156 V CA -0.685 61.525 62.300 -0.151 0.000 0.831 156 V CB 1.020 32.769 31.823 -0.124 0.000 1.000 156 V HN 1.234 nan 8.190 nan 0.000 0.433 157 T N 0.409 114.863 114.554 -0.167 0.000 2.927 157 T HA 0.769 4.962 4.350 -0.261 0.000 0.286 157 T C -1.196 173.411 174.700 -0.155 0.000 1.040 157 T CA -0.770 61.309 62.100 -0.035 0.000 1.010 157 T CB 1.952 70.814 68.868 -0.010 0.000 1.177 157 T HN 0.415 nan 8.240 nan 0.000 0.546 158 W N 0.178 121.465 121.300 -0.023 0.000 2.883 158 W HA 0.541 5.043 4.660 -0.262 0.000 0.335 158 W C -0.201 176.313 176.519 -0.008 0.000 1.083 158 W CA -0.514 56.821 57.345 -0.016 0.000 1.233 158 W CB 0.893 30.338 29.460 -0.024 0.000 1.412 158 W HN 0.794 nan 8.180 nan 0.000 0.490 159 N N 1.471 120.292 118.700 0.201 0.000 2.721 159 N HA -0.243 4.341 4.740 -0.261 0.000 0.249 159 N C 0.199 175.757 175.510 0.081 0.000 1.072 159 N CA 1.659 54.787 53.050 0.131 0.000 0.710 159 N CB -1.628 36.945 38.487 0.144 0.000 0.993 159 N HN 0.511 nan 8.380 nan 0.000 0.547 160 S N -3.095 112.633 115.700 0.048 0.000 3.635 160 S HA -0.130 4.183 4.470 -0.261 0.000 0.328 160 S C 1.390 176.010 174.600 0.033 0.000 1.135 160 S CA 1.667 59.880 58.200 0.022 0.000 0.942 160 S CB -1.564 61.646 63.200 0.016 0.000 0.930 160 S HN 1.671 nan 8.310 nan 0.000 0.512 161 G N -0.749 108.087 108.800 0.061 0.000 2.217 161 G HA2 -0.336 3.467 3.960 -0.261 0.000 0.246 161 G HA3 -0.336 3.467 3.960 -0.261 0.000 0.246 161 G C 0.869 175.803 174.900 0.055 0.000 0.990 161 G CA 0.678 45.813 45.100 0.058 0.000 0.627 161 G HN 0.902 nan 8.290 nan 0.000 0.522 162 S N -0.614 115.121 115.700 0.060 0.000 2.399 162 S HA 0.070 4.383 4.470 -0.261 0.000 0.231 162 S C 0.902 175.531 174.600 0.048 0.000 1.022 162 S CA 0.933 59.161 58.200 0.048 0.000 0.983 162 S CB 0.023 63.254 63.200 0.052 0.000 0.803 162 S HN 0.356 nan 8.310 nan 0.000 0.480 163 L N 1.895 123.165 121.223 0.078 0.000 2.288 163 L HA 0.386 4.569 4.340 -0.261 0.000 0.283 163 L C 1.035 177.932 176.870 0.045 0.000 1.072 163 L CA -0.011 54.860 54.840 0.051 0.000 0.862 163 L CB 0.439 42.549 42.059 0.086 0.000 1.245 163 L HN 0.024 nan 8.230 nan 0.000 0.432 164 S N 1.188 116.891 115.700 0.004 0.000 2.460 164 S HA 0.212 4.525 4.470 -0.261 0.000 0.226 164 S C 0.985 175.555 174.600 -0.051 0.000 1.057 164 S CA 0.164 58.361 58.200 -0.005 0.000 0.948 164 S CB 0.364 63.560 63.200 -0.006 0.000 0.822 164 S HN 0.590 nan 8.310 nan 0.000 0.512 165 S N -0.610 115.046 115.700 -0.074 0.000 2.687 165 S HA 0.574 4.887 4.470 -0.261 0.000 0.283 165 S C 0.769 175.269 174.600 -0.168 0.000 1.170 165 S CA 0.064 58.197 58.200 -0.113 0.000 1.008 165 S CB 1.222 64.369 63.200 -0.088 0.000 1.026 165 S HN 0.918 nan 8.310 nan 0.000 0.541 166 G N -0.008 108.661 108.800 -0.218 0.000 2.159 166 G HA2 -0.204 3.599 3.960 -0.261 0.000 0.256 166 G HA3 -0.204 3.599 3.960 -0.261 0.000 0.256 166 G C -0.010 174.663 174.900 -0.378 0.000 0.977 166 G CA 0.277 45.216 45.100 -0.269 0.000 0.652 166 G HN 0.865 nan 8.290 nan 0.000 0.531 167 V N 0.043 119.726 119.914 -0.384 0.000 2.532 167 V HA 0.784 4.747 4.120 -0.261 0.000 0.295 167 V C -0.170 175.667 176.094 -0.428 0.000 1.041 167 V CA -0.812 61.272 62.300 -0.361 0.000 0.926 167 V CB 1.336 33.043 31.823 -0.193 0.000 0.992 167 V HN 0.352 nan 8.190 nan 0.000 0.457 168 H N 3.100 122.064 119.070 -0.177 0.000 2.953 168 H HA 0.414 4.813 4.556 -0.262 0.000 0.290 168 H C -0.466 174.629 175.328 -0.388 0.000 1.113 168 H CA -0.435 55.401 56.048 -0.353 0.000 1.454 168 H CB 1.333 30.806 29.762 -0.481 0.000 1.525 168 H HN 0.689 nan 8.280 nan 0.000 0.505 169 T N 4.433 118.905 114.554 -0.137 0.000 2.728 169 T HA 0.185 4.378 4.350 -0.261 0.000 0.296 169 T C -0.059 174.556 174.700 -0.142 0.000 0.940 169 T CA -0.381 61.712 62.100 -0.012 0.000 1.013 169 T CB -0.051 68.850 68.868 0.054 0.000 0.912 169 T HN 0.218 nan 8.240 nan 0.000 0.484 170 F N 3.927 123.944 119.950 0.113 0.000 2.389 170 F HA 0.381 4.751 4.527 -0.262 0.000 0.337 170 F C -1.630 174.214 175.800 0.072 0.000 1.112 170 F CA -2.483 55.567 58.000 0.082 0.000 1.192 170 F CB 0.001 39.045 39.000 0.072 0.000 1.185 170 F HN 0.345 nan 8.300 nan 0.000 0.552 171 P HA 0.126 nan 4.420 nan 0.000 0.267 171 P C -0.953 176.446 177.300 0.166 0.000 1.200 171 P CA -0.153 63.036 63.100 0.148 0.000 0.772 171 P CB 0.510 32.284 31.700 0.124 0.000 0.855 172 A N 2.507 125.400 122.820 0.121 0.000 2.371 172 A HA 0.461 4.624 4.320 -0.261 0.000 0.257 172 A C -0.413 177.290 177.584 0.199 0.000 1.089 172 A CA -0.169 51.958 52.037 0.149 0.000 0.794 172 A CB 0.237 19.263 19.000 0.044 0.000 1.029 172 A HN 0.368 nan 8.150 nan 0.000 0.488 173 V N 2.684 122.735 119.914 0.228 0.000 2.540 173 V HA 0.314 4.277 4.120 -0.261 0.000 0.302 173 V C -0.539 175.661 176.094 0.177 0.000 1.035 173 V CA -0.531 61.885 62.300 0.192 0.000 0.873 173 V CB 1.500 33.387 31.823 0.107 0.000 0.992 173 V HN 0.807 nan 8.190 nan 0.000 0.428 174 L N 4.834 126.115 121.223 0.096 0.000 2.283 174 L HA 0.468 4.651 4.340 -0.261 0.000 0.287 174 L C -0.061 176.743 176.870 -0.110 0.000 1.073 174 L CA 0.782 55.501 54.840 -0.200 0.000 0.822 174 L CB 0.672 42.546 42.059 -0.308 0.000 1.186 174 L HN 0.840 nan 8.230 nan 0.000 0.436 175 Q N 3.109 122.841 119.800 -0.113 0.000 2.353 175 Q HA 0.347 4.530 4.340 -0.261 0.000 0.268 175 Q C 0.067 176.012 176.000 -0.091 0.000 1.045 175 Q CA -0.515 55.247 55.803 -0.069 0.000 0.811 175 Q CB 1.681 30.400 28.738 -0.032 0.000 1.305 175 Q HN 0.706 nan 8.270 nan 0.000 0.447 176 S N 3.600 119.255 115.700 -0.074 0.000 3.486 176 S HA -0.221 4.092 4.470 -0.261 0.000 0.371 176 S C -0.422 174.107 174.600 -0.119 0.000 1.001 176 S CA 1.344 59.497 58.200 -0.078 0.000 1.164 176 S CB -1.288 61.879 63.200 -0.056 0.000 0.911 176 S HN 1.013 nan 8.310 nan 0.000 0.472 177 D N -2.227 118.080 120.400 -0.156 0.000 2.911 177 D HA -0.182 4.301 4.640 -0.261 0.000 0.199 177 D C -0.192 175.914 176.300 -0.322 0.000 1.041 177 D CA 1.755 55.613 54.000 -0.236 0.000 1.013 177 D CB -0.845 39.820 40.800 -0.225 0.000 1.093 177 D HN 0.624 nan 8.370 nan 0.000 0.431 178 L N -0.493 120.580 121.223 -0.250 0.000 2.371 178 L HA 0.565 4.748 4.340 -0.261 0.000 0.262 178 L C -0.234 176.467 176.870 -0.283 0.000 1.006 178 L CA -1.206 53.510 54.840 -0.207 0.000 0.818 178 L CB 1.218 43.213 42.059 -0.106 0.000 1.354 178 L HN -0.187 nan 8.230 nan 0.000 0.415 179 Y N 0.082 120.248 120.300 -0.225 0.000 2.301 179 Y HA 0.493 4.886 4.550 -0.262 0.000 0.328 179 Y C 0.285 175.879 175.900 -0.511 0.000 1.242 179 Y CA -0.221 57.576 58.100 -0.504 0.000 1.323 179 Y CB 1.550 39.423 38.460 -0.977 0.000 1.266 179 Y HN 0.367 nan 8.280 nan 0.000 0.527 180 T N 4.185 118.725 114.554 -0.022 0.000 3.172 180 T HA 0.555 4.748 4.350 -0.261 0.000 0.320 180 T C -1.549 173.268 174.700 0.195 0.000 1.085 180 T CA -0.718 61.447 62.100 0.109 0.000 1.052 180 T CB 0.879 69.795 68.868 0.081 0.000 1.107 180 T HN 0.479 nan 8.240 nan 0.000 0.458 181 L N 0.623 122.011 121.223 0.275 0.000 2.359 181 L HA 1.059 5.242 4.340 -0.261 0.000 0.256 181 L C -0.589 176.404 176.870 0.204 0.000 1.026 181 L CA -0.904 54.079 54.840 0.238 0.000 0.828 181 L CB 1.974 44.188 42.059 0.258 0.000 1.406 181 L HN 0.643 nan 8.230 nan 0.000 0.413 182 S N -0.068 115.769 115.700 0.229 0.000 2.549 182 S HA 0.880 5.193 4.470 -0.261 0.000 0.280 182 S C -0.731 174.120 174.600 0.418 0.000 1.109 182 S CA -0.477 57.864 58.200 0.236 0.000 0.905 182 S CB 1.468 64.745 63.200 0.127 0.000 1.081 182 S HN 1.068 nan 8.310 nan 0.000 0.477 183 S N 0.875 116.819 115.700 0.406 0.000 2.568 183 S HA 0.877 5.190 4.470 -0.261 0.000 0.293 183 S C -0.668 174.271 174.600 0.565 0.000 1.089 183 S CA -0.381 58.117 58.200 0.495 0.000 0.945 183 S CB 1.434 64.898 63.200 0.441 0.000 1.077 183 S HN 1.400 nan 8.310 nan 0.000 0.485 184 S N 1.623 117.575 115.700 0.420 0.000 2.599 184 S HA 0.873 5.186 4.470 -0.261 0.000 0.294 184 S C -1.190 173.237 174.600 -0.289 0.000 1.094 184 S CA -0.726 57.568 58.200 0.158 0.000 0.931 184 S CB 1.581 64.933 63.200 0.253 0.000 1.093 184 S HN 0.859 nan 8.310 nan 0.000 0.488 185 V N 1.313 120.842 119.914 -0.641 0.000 2.808 185 V HA 0.668 4.631 4.120 -0.261 0.000 0.308 185 V C -1.129 174.663 176.094 -0.504 0.000 1.099 185 V CA -0.176 61.608 62.300 -0.860 0.000 0.920 185 V CB 2.372 33.158 31.823 -1.729 0.000 1.014 185 V HN 1.158 nan 8.190 nan 0.000 0.425 186 T N 5.875 120.223 114.554 -0.342 0.000 2.779 186 T HA 0.712 4.905 4.350 -0.261 0.000 0.280 186 T C -0.557 174.034 174.700 -0.182 0.000 0.987 186 T CA -0.369 61.606 62.100 -0.209 0.000 0.966 186 T CB 1.315 70.106 68.868 -0.127 0.000 0.933 186 T HN 1.037 nan 8.240 nan 0.000 0.442 187 V N 1.468 121.304 119.914 -0.129 0.000 3.007 187 V HA 0.770 4.733 4.120 -0.261 0.000 0.311 187 V C -3.134 172.955 176.094 -0.007 0.000 1.120 187 V CA -3.362 58.899 62.300 -0.065 0.000 0.980 187 V CB 1.770 33.565 31.823 -0.047 0.000 1.033 187 V HN 0.470 nan 8.190 nan 0.000 0.429 188 P HA 0.220 nan 4.420 nan 0.000 0.268 188 P C 0.840 178.181 177.300 0.068 0.000 1.208 188 P CA 0.174 63.292 63.100 0.030 0.000 0.777 188 P CB 0.575 32.290 31.700 0.025 0.000 0.875 189 S N -0.263 115.478 115.700 0.068 0.000 2.500 189 S HA -0.121 4.192 4.470 -0.261 0.000 0.239 189 S C 1.640 176.290 174.600 0.083 0.000 0.989 189 S CA 1.268 59.527 58.200 0.098 0.000 0.951 189 S CB -0.764 62.479 63.200 0.071 0.000 0.759 189 S HN 0.445 nan 8.310 nan 0.000 0.523 190 S N 2.053 117.789 115.700 0.060 0.000 2.357 190 S HA -0.092 4.222 4.470 -0.261 0.000 0.221 190 S C 2.372 177.005 174.600 0.053 0.000 1.031 190 S CA 1.488 59.714 58.200 0.042 0.000 0.982 190 S CB -0.794 62.423 63.200 0.029 0.000 0.853 190 S HN 0.848 nan 8.310 nan 0.000 0.458 191 T N -2.026 112.578 114.554 0.082 0.000 2.867 191 T HA -0.051 4.142 4.350 -0.261 0.000 0.268 191 T C 0.171 174.980 174.700 0.181 0.000 1.057 191 T CA 0.542 62.707 62.100 0.108 0.000 1.136 191 T CB -0.179 68.752 68.868 0.106 0.000 0.874 191 T HN 0.546 nan 8.240 nan 0.000 0.466 192 W N 2.290 123.594 121.300 0.007 0.000 2.915 192 W HA 0.494 4.998 4.660 -0.261 0.000 0.337 192 W C -2.472 174.056 176.519 0.015 0.000 1.102 192 W CA -2.331 55.024 57.345 0.017 0.000 1.224 192 W CB 1.980 31.452 29.460 0.020 0.000 1.416 192 W HN -0.261 nan 8.180 nan 0.000 0.503 193 P HA -0.018 nan 4.420 nan 0.000 0.249 193 P C 0.932 177.940 177.300 -0.486 0.000 1.229 193 P CA 0.800 63.119 63.100 -1.303 0.000 0.788 193 P CB 0.492 31.318 31.700 -1.456 0.000 1.072 194 S N -0.419 115.131 115.700 -0.250 0.000 2.372 194 S HA -0.182 4.131 4.470 -0.261 0.000 0.227 194 S C 1.136 175.695 174.600 -0.069 0.000 1.044 194 S CA 1.360 59.487 58.200 -0.122 0.000 1.050 194 S CB -0.504 62.660 63.200 -0.060 0.000 0.901 194 S HN 0.293 nan 8.310 nan 0.000 0.447 195 Q N 0.176 119.966 119.800 -0.017 0.000 2.297 195 Q HA 0.499 4.682 4.340 -0.261 0.000 0.268 195 Q C -0.509 175.548 176.000 0.095 0.000 1.045 195 Q CA -0.184 55.641 55.803 0.038 0.000 0.861 195 Q CB 1.344 30.119 28.738 0.062 0.000 1.344 195 Q HN 0.079 nan 8.270 nan 0.000 0.452 196 T N 0.646 115.265 114.554 0.109 0.000 2.901 196 T HA 0.428 4.621 4.350 -0.261 0.000 0.301 196 T C -0.861 173.980 174.700 0.236 0.000 1.012 196 T CA -0.122 62.079 62.100 0.168 0.000 1.135 196 T CB 0.202 69.140 68.868 0.117 0.000 0.936 196 T HN 0.287 nan 8.240 nan 0.000 0.539 197 V N 3.567 123.682 119.914 0.334 0.000 2.488 197 V HA 0.539 4.502 4.120 -0.261 0.000 0.293 197 V C 0.064 176.341 176.094 0.306 0.000 1.027 197 V CA -0.770 61.723 62.300 0.321 0.000 0.862 197 V CB 1.889 33.891 31.823 0.299 0.000 1.008 197 V HN 0.965 nan 8.190 nan 0.000 0.428 198 T N 4.134 118.837 114.554 0.248 0.000 2.876 198 T HA 0.529 4.722 4.350 -0.261 0.000 0.289 198 T C -0.379 174.304 174.700 -0.029 0.000 1.014 198 T CA -0.443 61.728 62.100 0.118 0.000 0.986 198 T CB 1.143 70.048 68.868 0.062 0.000 1.021 198 T HN 1.024 nan 8.240 nan 0.000 0.458 199 c N 4.262 122.671 118.600 -0.318 0.000 2.319 199 c HA 0.784 5.197 4.570 -0.261 0.000 0.335 199 c C -0.192 173.624 174.090 -0.456 0.000 1.274 199 c CA -0.983 54.864 56.329 -0.803 0.000 1.806 199 c CB -1.101 40.529 42.510 -1.467 0.000 2.329 199 c HN 0.929 nan 8.230 nan 0.000 0.524 200 N N 2.098 120.556 118.700 -0.402 0.000 2.424 200 N HA 0.573 5.156 4.740 -0.261 0.000 0.271 200 N C -0.681 174.671 175.510 -0.262 0.000 0.985 200 N CA -0.556 52.349 53.050 -0.243 0.000 0.921 200 N CB 1.990 40.386 38.487 -0.153 0.000 1.149 200 N HN 0.887 nan 8.380 nan 0.000 0.492 201 V N 0.122 119.904 119.914 -0.219 0.000 2.588 201 V HA 0.928 4.891 4.120 -0.261 0.000 0.304 201 V C -0.822 175.182 176.094 -0.151 0.000 1.042 201 V CA -0.766 61.410 62.300 -0.207 0.000 0.877 201 V CB 1.158 32.836 31.823 -0.241 0.000 0.996 201 V HN 0.714 nan 8.190 nan 0.000 0.425 202 A N 4.128 126.873 122.820 -0.125 0.000 2.331 202 A HA 0.772 4.935 4.320 -0.261 0.000 0.320 202 A C -0.915 176.642 177.584 -0.045 0.000 1.138 202 A CA -0.511 51.480 52.037 -0.077 0.000 0.790 202 A CB 0.966 19.927 19.000 -0.065 0.000 1.206 202 A HN 1.415 nan 8.150 nan 0.000 0.470 203 H N 3.833 122.811 119.070 -0.153 0.000 2.645 203 H HA 0.438 4.837 4.556 -0.262 0.000 0.257 203 H C -2.418 172.856 175.328 -0.090 0.000 1.269 203 H CA -2.247 53.705 56.048 -0.159 0.000 1.409 203 H CB 1.199 30.850 29.762 -0.185 0.000 1.434 203 H HN 0.323 nan 8.280 nan 0.000 0.505 204 P HA -0.246 nan 4.420 nan 0.000 0.216 204 P C 1.245 178.390 177.300 -0.259 0.000 1.154 204 P CA 2.344 65.342 63.100 -0.171 0.000 0.865 204 P CB 0.259 31.892 31.700 -0.112 0.000 0.789 205 A N 0.119 122.662 122.820 -0.461 0.000 1.842 205 A HA -0.237 3.926 4.320 -0.261 0.000 0.217 205 A C 2.341 179.759 177.584 -0.276 0.000 1.206 205 A CA 2.933 54.747 52.037 -0.372 0.000 0.630 205 A CB -1.741 17.006 19.000 -0.421 0.000 0.839 205 A HN 0.350 nan 8.150 nan 0.000 0.447 206 S N -1.486 113.997 115.700 -0.362 0.000 2.603 206 S HA 0.101 4.414 4.470 -0.261 0.000 0.229 206 S C 0.839 175.406 174.600 -0.056 0.000 0.972 206 S CA 1.056 59.207 58.200 -0.081 0.000 0.935 206 S CB -0.442 62.827 63.200 0.114 0.000 0.769 206 S HN 1.102 nan 8.310 nan 0.000 0.536 207 S N -0.020 115.616 115.700 -0.106 0.000 3.261 207 S HA -0.149 4.164 4.470 -0.261 0.000 0.287 207 S C 0.274 174.858 174.600 -0.028 0.000 1.281 207 S CA 1.153 59.316 58.200 -0.060 0.000 1.053 207 S CB -2.563 60.613 63.200 -0.040 0.000 1.251 207 S HN 0.781 nan 8.310 nan 0.000 0.659 208 T N 2.793 117.346 114.554 -0.001 0.000 2.851 208 T HA 0.418 4.611 4.350 -0.261 0.000 0.298 208 T C 0.019 174.713 174.700 -0.011 0.000 0.977 208 T CA -0.054 62.051 62.100 0.010 0.000 1.126 208 T CB 0.964 69.854 68.868 0.037 0.000 0.916 208 T HN 0.053 nan 8.240 nan 0.000 0.529 209 K N 2.957 123.340 120.400 -0.028 0.000 2.463 209 K HA 0.565 4.728 4.320 -0.261 0.000 0.255 209 K C -1.583 174.986 176.600 -0.052 0.000 0.942 209 K CA -0.824 55.436 56.287 -0.044 0.000 0.814 209 K CB 1.607 34.084 32.500 -0.039 0.000 1.122 209 K HN 0.485 nan 8.250 nan 0.000 0.425 210 V N 3.471 123.340 119.914 -0.075 0.000 2.760 210 V HA 0.570 4.533 4.120 -0.261 0.000 0.309 210 V C -1.545 174.489 176.094 -0.099 0.000 1.077 210 V CA -0.628 61.624 62.300 -0.080 0.000 0.910 210 V CB 1.986 33.756 31.823 -0.090 0.000 1.008 210 V HN 0.728 nan 8.190 nan 0.000 0.424 211 D N 4.306 124.659 120.400 -0.078 0.000 2.252 211 D HA 0.682 5.166 4.640 -0.261 0.000 0.245 211 D C -0.972 175.287 176.300 -0.067 0.000 1.009 211 D CA -0.414 53.536 54.000 -0.082 0.000 0.870 211 D CB 2.094 42.864 40.800 -0.050 0.000 1.251 211 D HN 0.481 nan 8.370 nan 0.000 0.460 212 K N 1.202 121.556 120.400 -0.077 0.000 2.615 212 K HA 0.301 4.464 4.320 -0.261 0.000 0.249 212 K C -1.169 175.434 176.600 0.005 0.000 0.977 212 K CA -0.663 55.602 56.287 -0.035 0.000 0.833 212 K CB 1.267 33.732 32.500 -0.058 0.000 1.208 212 K HN -0.046 nan 8.250 nan 0.000 0.443 213 K N 2.258 122.693 120.400 0.057 0.000 2.298 213 K HA 0.350 4.513 4.320 -0.261 0.000 0.280 213 K C -0.229 176.471 176.600 0.167 0.000 1.032 213 K CA -0.294 56.066 56.287 0.120 0.000 0.958 213 K CB 0.349 32.922 32.500 0.121 0.000 0.978 213 K HN 0.365 nan 8.250 nan 0.000 0.472 214 I N 3.158 123.878 120.570 0.250 0.000 2.281 214 I HA 0.059 4.072 4.170 -0.261 0.000 0.293 214 I C -0.368 176.043 176.117 0.490 0.000 1.085 214 I CA -0.339 61.133 61.300 0.288 0.000 1.257 214 I CB 0.697 38.792 38.000 0.159 0.000 1.430 214 I HN 0.272 nan 8.210 nan 0.000 0.489 215 V N 8.121 128.240 119.914 0.342 0.000 2.481 215 V HA 0.633 4.596 4.120 -0.261 0.000 0.286 215 V C -2.311 173.994 176.094 0.352 0.000 1.042 215 V CA -1.993 60.482 62.300 0.291 0.000 0.928 215 V CB 1.296 33.211 31.823 0.154 0.000 0.986 215 V HN 0.491 nan 8.190 nan 0.000 0.462 216 P HA 0.178 nan 4.420 nan 0.000 0.266 216 P C -0.289 177.120 177.300 0.181 0.000 1.195 216 P CA 0.006 63.283 63.100 0.295 0.000 0.768 216 P CB 0.312 32.019 31.700 0.012 0.000 0.838 217 R N 2.008 122.613 120.500 0.175 0.000 2.828 217 R HA 0.170 4.353 4.340 -0.261 0.000 0.270 217 R C 0.186 176.530 176.300 0.074 0.000 1.244 217 R CA -0.371 55.795 56.100 0.109 0.000 1.143 217 R CB -0.316 30.040 30.300 0.093 0.000 1.128 217 R HN 0.164 nan 8.270 nan 0.000 0.587 218 N N -0.995 117.737 118.700 0.052 0.000 3.210 218 N HA 0.150 4.733 4.740 -0.261 0.000 0.314 218 N C -1.594 173.937 175.510 0.034 0.000 1.291 218 N CA 0.032 53.104 53.050 0.037 0.000 1.202 218 N CB -0.378 38.125 38.487 0.027 0.000 1.475 218 N HN 0.473 nan 8.380 nan 0.000 0.554 219 C N 0.000 119.327 119.300 0.044 0.000 2.653 219 C HA 0.000 4.303 4.460 -0.261 0.000 0.325 219 C CA 0.000 59.045 59.018 0.045 0.000 1.963 219 C CB 0.000 27.769 27.740 0.048 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568