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 1znb_1_B DATA FIRST_RESID 18 DATA SEQUENCE AQKSVKISDD ISITQLSDKV YTYVSLAEIE XXGMVPSNGM IVINNHQAAL DATA SEQUENCE LDTPINDAQT ETLVNWVADS LHAKVTTFIP NHWHGDCIGG LGYLQKKGVQ DATA SEQUENCE SYANQMTIDL AKEKGLPVPE HGFTDSLTVS LDGMPLQCYY LGGGHATDNI DATA SEQUENCE VVWLPTENIL FGGCMLKDNQ ATSIGNISDA DVTAWPKTLD KVKAKFPSAR DATA SEQUENCE YVVPGHGDYG GTELIEHTKQ IVNQYIESTS KP 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.633 177.584 0.081 0.000 1.274 18 A CA 0.000 52.114 52.037 0.128 0.000 0.836 18 A CB 0.000 19.051 19.000 0.085 0.000 0.831 19 Q N 0.933 120.774 119.800 0.068 0.000 2.260 19 Q HA 0.586 4.926 4.340 0.000 0.000 0.238 19 Q C 0.496 176.526 176.000 0.050 0.000 0.948 19 Q CA 0.045 55.875 55.803 0.044 0.000 0.895 19 Q CB 0.987 29.733 28.738 0.013 0.000 1.218 19 Q HN 0.992 nan 8.270 nan 0.000 0.470 20 K N 0.685 121.111 120.400 0.044 0.000 2.118 20 K HA 0.384 4.704 4.320 0.000 0.000 0.264 20 K C 0.045 176.669 176.600 0.041 0.000 1.000 20 K CA -0.554 55.756 56.287 0.039 0.000 0.929 20 K CB 0.606 33.126 32.500 0.034 0.000 1.021 20 K HN 0.585 nan 8.250 nan 0.000 0.463 21 S N 0.429 116.146 115.700 0.029 0.000 2.562 21 S HA 0.330 4.800 4.470 0.000 0.000 0.281 21 S C -0.038 174.565 174.600 0.006 0.000 1.333 21 S CA -0.642 57.566 58.200 0.013 0.000 1.052 21 S CB 0.903 64.102 63.200 -0.002 0.000 0.884 21 S HN 0.470 nan 8.310 nan 0.000 0.506 22 V N 2.758 122.661 119.914 -0.018 0.000 2.370 22 V HA 0.553 4.673 4.120 0.000 0.000 0.283 22 V C 0.542 176.558 176.094 -0.130 0.000 1.023 22 V CA -0.906 61.380 62.300 -0.025 0.000 0.857 22 V CB 0.866 32.710 31.823 0.035 0.000 0.985 22 V HN 0.936 nan 8.190 nan 0.000 0.443 23 K N 4.345 124.692 120.400 -0.089 0.000 2.339 23 K HA 0.489 4.810 4.320 0.000 0.000 0.286 23 K C 0.506 176.988 176.600 -0.198 0.000 1.050 23 K CA -0.028 56.184 56.287 -0.124 0.000 0.956 23 K CB 0.168 32.631 32.500 -0.060 0.000 0.990 23 K HN 0.727 nan 8.250 nan 0.000 0.475 24 I N 0.412 120.788 120.570 -0.325 0.000 2.731 24 I HA -0.012 4.159 4.170 0.000 0.000 0.260 24 I C 1.065 177.082 176.117 -0.167 0.000 1.138 24 I CA 1.107 62.149 61.300 -0.431 0.000 1.461 24 I CB 0.394 37.989 38.000 -0.675 0.000 1.128 24 I HN 0.846 nan 8.210 nan 0.000 0.438 25 S N -1.572 114.047 115.700 -0.135 0.000 2.703 25 S HA 0.206 4.676 4.470 0.000 0.000 0.273 25 S C -0.119 174.443 174.600 -0.063 0.000 1.178 25 S CA -0.716 57.438 58.200 -0.077 0.000 0.838 25 S CB 1.196 64.350 63.200 -0.077 0.000 1.178 25 S HN -0.065 nan 8.310 nan 0.000 0.494 26 D N 1.287 121.661 120.400 -0.043 0.000 2.182 26 D HA -0.014 4.627 4.640 0.000 0.000 0.201 26 D C 0.662 176.942 176.300 -0.033 0.000 0.986 26 D CA 2.179 56.159 54.000 -0.032 0.000 0.847 26 D CB -0.309 40.477 40.800 -0.024 0.000 0.942 26 D HN 0.792 nan 8.370 nan 0.000 0.467 27 D N -1.192 119.185 120.400 -0.040 0.000 2.535 27 D HA 0.198 4.838 4.640 0.000 0.000 0.229 27 D C 0.107 176.385 176.300 -0.036 0.000 1.238 27 D CA -0.227 53.755 54.000 -0.030 0.000 0.824 27 D CB 0.172 40.961 40.800 -0.019 0.000 1.045 27 D HN 0.115 nan 8.370 nan 0.000 0.500 28 I N 0.869 121.397 120.570 -0.070 0.000 2.569 28 I HA 0.431 4.601 4.170 0.000 0.000 0.290 28 I C -0.716 175.319 176.117 -0.137 0.000 1.088 28 I CA -0.855 60.391 61.300 -0.091 0.000 1.047 28 I CB 2.216 40.120 38.000 -0.161 0.000 1.237 28 I HN 0.020 nan 8.210 nan 0.000 0.421 29 S N 6.158 121.797 115.700 -0.102 0.000 2.599 29 S HA 0.835 5.305 4.470 0.000 0.000 0.287 29 S C -0.953 173.570 174.600 -0.128 0.000 1.105 29 S CA -0.778 57.337 58.200 -0.142 0.000 0.899 29 S CB 2.687 65.841 63.200 -0.077 0.000 1.100 29 S HN 0.610 nan 8.310 nan 0.000 0.482 30 I N 1.052 121.505 120.570 -0.195 0.000 2.619 30 I HA 0.576 4.747 4.170 0.000 0.000 0.292 30 I C -1.353 174.759 176.117 -0.009 0.000 1.100 30 I CA -0.173 61.052 61.300 -0.124 0.000 1.043 30 I CB 2.324 40.114 38.000 -0.350 0.000 1.239 30 I HN 0.829 nan 8.210 nan 0.000 0.420 31 T N 5.834 120.418 114.554 0.050 0.000 2.824 31 T HA 0.285 4.635 4.350 0.000 0.000 0.282 31 T C -0.699 173.999 174.700 -0.003 0.000 0.993 31 T CA -0.314 61.808 62.100 0.037 0.000 0.967 31 T CB 1.543 70.416 68.868 0.009 0.000 0.960 31 T HN 0.602 nan 8.240 nan 0.000 0.441 32 Q N 2.694 122.467 119.800 -0.045 0.000 2.327 32 Q HA 0.359 4.699 4.340 0.000 0.000 0.254 32 Q C 0.082 175.839 176.000 -0.405 0.000 0.952 32 Q CA -0.231 55.321 55.803 -0.418 0.000 0.884 32 Q CB 0.519 29.035 28.738 -0.370 0.000 1.224 32 Q HN 0.683 nan 8.270 nan 0.000 0.422 33 L N 1.491 122.419 121.223 -0.492 0.000 2.609 33 L HA 0.243 4.584 4.340 0.000 0.000 0.230 33 L C 0.450 177.228 176.870 -0.153 0.000 1.064 33 L CA 0.156 54.749 54.840 -0.412 0.000 0.873 33 L CB 0.666 42.418 42.059 -0.511 0.000 1.139 33 L HN 0.773 nan 8.230 nan 0.000 0.490 34 S N -2.965 112.601 115.700 -0.223 0.000 2.703 34 S HA 0.216 4.686 4.470 0.000 0.000 0.273 34 S C -0.320 174.164 174.600 -0.193 0.000 1.178 34 S CA -0.642 57.480 58.200 -0.129 0.000 0.838 34 S CB 1.114 64.268 63.200 -0.077 0.000 1.178 34 S HN -0.092 nan 8.310 nan 0.000 0.494 35 D N 0.578 120.911 120.400 -0.110 0.000 2.218 35 D HA 0.068 4.708 4.640 0.000 0.000 0.204 35 D C 1.074 177.336 176.300 -0.064 0.000 0.976 35 D CA 1.191 55.143 54.000 -0.079 0.000 0.853 35 D CB -0.017 40.762 40.800 -0.036 0.000 0.939 35 D HN 0.541 nan 8.370 nan 0.000 0.481 36 K N -0.493 119.860 120.400 -0.079 0.000 2.374 36 K HA 0.204 4.524 4.320 0.000 0.000 0.202 36 K C -0.383 176.208 176.600 -0.015 0.000 1.040 36 K CA 0.019 56.294 56.287 -0.020 0.000 1.085 36 K CB 2.270 34.750 32.500 -0.033 0.000 0.873 36 K HN -0.117 nan 8.250 nan 0.000 0.539 37 V N 1.586 121.408 119.914 -0.153 0.000 2.588 37 V HA 0.391 4.511 4.120 0.000 0.000 0.304 37 V C -1.209 174.660 176.094 -0.374 0.000 1.042 37 V CA -0.925 61.285 62.300 -0.150 0.000 0.877 37 V CB 1.069 32.804 31.823 -0.146 0.000 0.996 37 V HN 0.025 nan 8.190 nan 0.000 0.425 38 Y N 1.246 121.498 120.300 -0.079 0.000 2.570 38 Y HA 0.749 5.299 4.550 0.000 0.000 0.345 38 Y C 0.335 176.141 175.900 -0.157 0.000 1.014 38 Y CA -0.809 57.236 58.100 -0.091 0.000 1.063 38 Y CB 2.449 40.918 38.460 0.014 0.000 1.272 38 Y HN 0.541 nan 8.280 nan 0.000 0.477 39 T N 2.020 116.544 114.554 -0.051 0.000 2.921 39 T HA 0.567 4.917 4.350 0.000 0.000 0.297 39 T C -1.551 173.088 174.700 -0.102 0.000 1.013 39 T CA -0.546 61.432 62.100 -0.203 0.000 0.990 39 T CB 0.207 68.861 68.868 -0.358 0.000 1.023 39 T HN 0.505 nan 8.240 nan 0.000 0.447 40 Y N 2.486 122.710 120.300 -0.127 0.000 2.602 40 Y HA 0.883 5.433 4.550 0.000 0.000 0.330 40 Y C -1.327 174.519 175.900 -0.089 0.000 1.114 40 Y CA -1.386 56.644 58.100 -0.118 0.000 1.182 40 Y CB 1.013 39.391 38.460 -0.138 0.000 1.305 40 Y HN 0.325 nan 8.280 nan 0.000 0.502 41 V N 2.369 122.349 119.914 0.111 0.000 2.525 41 V HA 0.505 4.626 4.120 0.000 0.000 0.299 41 V C -0.880 175.318 176.094 0.173 0.000 1.034 41 V CA -0.652 61.687 62.300 0.065 0.000 0.863 41 V CB 1.289 33.123 31.823 0.018 0.000 0.999 41 V HN 0.970 nan 8.190 nan 0.000 0.423 42 S N 5.487 121.315 115.700 0.213 0.000 2.482 42 S HA 0.876 5.347 4.470 0.000 0.000 0.303 42 S C -0.949 173.707 174.600 0.093 0.000 1.091 42 S CA -0.748 57.536 58.200 0.140 0.000 1.057 42 S CB 1.625 64.914 63.200 0.148 0.000 1.031 42 S HN 0.486 nan 8.310 nan 0.000 0.485 43 L N 2.337 123.590 121.223 0.050 0.000 2.317 43 L HA 0.880 5.220 4.340 0.000 0.000 0.281 43 L C 0.020 176.908 176.870 0.029 0.000 1.024 43 L CA -0.543 54.322 54.840 0.042 0.000 0.810 43 L CB 1.783 43.856 42.059 0.024 0.000 1.240 43 L HN 1.000 nan 8.230 nan 0.000 0.427 44 A N 1.845 124.684 122.820 0.033 0.000 2.547 44 A HA 0.559 4.880 4.320 0.000 0.000 0.297 44 A C -1.033 176.562 177.584 0.017 0.000 1.056 44 A CA -0.628 51.422 52.037 0.021 0.000 0.688 44 A CB 1.600 20.615 19.000 0.025 0.000 1.282 44 A HN 0.640 nan 8.150 nan 0.000 0.400 45 E N 2.041 122.247 120.200 0.009 0.000 2.417 45 E HA 0.301 4.651 4.350 0.000 0.000 0.261 45 E C -0.061 176.543 176.600 0.005 0.000 1.000 45 E CA 0.307 56.710 56.400 0.005 0.000 0.919 45 E CB 0.080 29.781 29.700 0.002 0.000 0.955 45 E HN 0.494 nan 8.360 nan 0.000 0.455 46 I N 2.900 123.471 120.570 0.002 0.000 4.056 46 I HA 0.293 4.463 4.170 0.000 0.000 0.232 46 I C 1.217 177.333 176.117 -0.002 0.000 1.031 46 I CA 0.795 62.094 61.300 -0.002 0.000 1.571 46 I CB -0.363 37.631 38.000 -0.010 0.000 1.470 46 I HN 0.661 nan 8.210 nan 0.000 0.463 51 M N 1.942 121.544 119.600 0.003 0.000 2.350 51 M HA 0.182 4.662 4.480 0.000 0.000 0.338 51 M C 0.120 176.427 176.300 0.012 0.000 1.559 51 M CA 0.188 55.492 55.300 0.008 0.000 1.217 51 M CB 0.777 33.381 32.600 0.007 0.000 1.808 51 M HN 0.063 nan 8.290 nan 0.000 0.458 52 V N 8.015 127.939 119.914 0.016 0.000 2.427 52 V HA 0.456 4.576 4.120 0.000 0.000 0.286 52 V C -1.932 174.200 176.094 0.063 0.000 1.034 52 V CA -1.335 60.978 62.300 0.022 0.000 0.893 52 V CB 1.590 33.412 31.823 -0.002 0.000 0.982 52 V HN 0.619 nan 8.190 nan 0.000 0.452 53 P HA 0.451 nan 4.420 nan 0.000 0.290 53 P C -0.932 176.515 177.300 0.245 0.000 1.275 53 P CA -0.359 62.816 63.100 0.125 0.000 0.841 53 P CB 1.862 33.619 31.700 0.094 0.000 1.042 54 S N 1.508 117.309 115.700 0.169 0.000 2.595 54 S HA 0.609 5.079 4.470 0.000 0.000 0.281 54 S C -0.704 173.854 174.600 -0.069 0.000 1.117 54 S CA -0.830 57.420 58.200 0.084 0.000 0.873 54 S CB 1.251 64.524 63.200 0.122 0.000 1.108 54 S HN 0.332 nan 8.310 nan 0.000 0.477 55 N N -0.264 118.303 118.700 -0.221 0.000 2.404 55 N HA 0.859 5.599 4.740 0.000 0.000 0.297 55 N C -0.155 175.008 175.510 -0.577 0.000 1.163 55 N CA -0.389 52.416 53.050 -0.409 0.000 0.864 55 N CB 1.861 40.210 38.487 -0.230 0.000 1.247 55 N HN 1.057 nan 8.380 nan 0.000 0.510 56 G N -0.373 107.671 108.800 -1.259 0.000 2.645 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.292 56 G C -1.357 172.945 174.900 -0.998 0.000 1.415 56 G CA -0.455 43.990 45.100 -1.092 0.000 0.785 56 G HN 0.243 nan 8.290 nan 0.000 0.483 57 M N 0.119 119.395 119.600 -0.540 0.000 2.662 57 M HA 0.594 5.075 4.480 0.000 0.000 0.310 57 M C -1.137 175.198 176.300 0.059 0.000 1.204 57 M CA -0.979 54.149 55.300 -0.285 0.000 0.891 57 M CB 1.732 34.116 32.600 -0.360 0.000 1.732 57 M HN 0.250 nan 8.290 nan 0.000 0.467 58 I N 2.416 123.055 120.570 0.115 0.000 2.447 58 I HA 0.479 4.649 4.170 0.000 0.000 0.287 58 I C -0.832 175.381 176.117 0.160 0.000 1.023 58 I CA -0.634 60.765 61.300 0.165 0.000 1.083 58 I CB 1.887 39.995 38.000 0.180 0.000 1.245 58 I HN 0.315 nan 8.210 nan 0.000 0.434 59 V N 7.459 127.438 119.914 0.108 0.000 2.448 59 V HA 0.558 4.678 4.120 0.000 0.000 0.295 59 V C 0.061 176.204 176.094 0.081 0.000 1.025 59 V CA -0.518 61.828 62.300 0.076 0.000 0.859 59 V CB 2.420 34.255 31.823 0.021 0.000 0.988 59 V HN 0.426 nan 8.190 nan 0.000 0.431 60 I N 4.151 124.773 120.570 0.087 0.000 2.465 60 I HA 0.553 4.723 4.170 0.000 0.000 0.291 60 I C -0.679 175.447 176.117 0.016 0.000 1.014 60 I CA -0.514 60.825 61.300 0.064 0.000 1.093 60 I CB 2.175 40.236 38.000 0.101 0.000 1.267 60 I HN 0.616 nan 8.210 nan 0.000 0.431 61 N N 4.621 123.314 118.700 -0.011 0.000 2.425 61 N HA 0.313 5.053 4.740 0.000 0.000 0.289 61 N C -0.835 174.627 175.510 -0.080 0.000 1.074 61 N CA -0.398 52.623 53.050 -0.048 0.000 0.905 61 N CB 0.963 39.426 38.487 -0.039 0.000 1.586 61 N HN 0.479 nan 8.380 nan 0.000 0.490 62 N N 3.561 122.161 118.700 -0.167 0.000 2.714 62 N HA -0.220 4.521 4.740 0.000 0.000 0.252 62 N C -0.793 174.591 175.510 -0.210 0.000 1.014 62 N CA 1.268 54.171 53.050 -0.244 0.000 0.735 62 N CB -1.451 36.982 38.487 -0.090 0.000 0.924 62 N HN 0.758 nan 8.380 nan 0.000 0.540 63 H N -3.538 115.546 119.070 0.024 0.000 2.958 63 H HA -0.204 4.352 4.556 0.000 0.000 0.274 63 H C -0.166 175.175 175.328 0.022 0.000 1.184 63 H CA 1.428 57.491 56.048 0.025 0.000 1.143 63 H CB -1.696 28.081 29.762 0.023 0.000 1.297 63 H HN 0.640 nan 8.280 nan 0.000 0.356 64 Q N -0.432 119.413 119.800 0.076 0.000 2.337 64 Q HA 0.799 5.139 4.340 0.000 0.000 0.270 64 Q C -0.509 175.524 176.000 0.055 0.000 1.043 64 Q CA -0.142 55.701 55.803 0.067 0.000 0.794 64 Q CB 2.889 31.658 28.738 0.052 0.000 1.281 64 Q HN 0.401 nan 8.270 nan 0.000 0.446 65 A N 1.253 124.113 122.820 0.066 0.000 2.380 65 A HA 0.932 5.252 4.320 0.000 0.000 0.315 65 A C -1.348 176.291 177.584 0.092 0.000 1.101 65 A CA -0.558 51.523 52.037 0.073 0.000 0.771 65 A CB 1.569 20.611 19.000 0.071 0.000 1.287 65 A HN 0.681 nan 8.150 nan 0.000 0.436 66 A N 1.031 123.908 122.820 0.095 0.000 2.330 66 A HA 0.637 4.957 4.320 0.000 0.000 0.313 66 A C -0.990 176.680 177.584 0.143 0.000 1.124 66 A CA -0.432 51.676 52.037 0.118 0.000 0.774 66 A CB 0.776 19.821 19.000 0.075 0.000 1.198 66 A HN 1.518 nan 8.150 nan 0.000 0.465 67 L N 3.563 124.918 121.223 0.220 0.000 2.275 67 L HA 0.605 4.945 4.340 0.000 0.000 0.288 67 L C -0.985 176.048 176.870 0.271 0.000 1.046 67 L CA -0.145 54.865 54.840 0.284 0.000 0.805 67 L CB 0.788 43.060 42.059 0.356 0.000 1.193 67 L HN 0.579 nan 8.230 nan 0.000 0.426 68 L N 5.360 126.694 121.223 0.185 0.000 2.301 68 L HA 0.511 4.851 4.340 0.000 0.000 0.278 68 L C -0.979 176.047 176.870 0.260 0.000 1.022 68 L CA -0.763 54.153 54.840 0.127 0.000 0.854 68 L CB 0.548 42.692 42.059 0.142 0.000 1.226 68 L HN 0.661 nan 8.230 nan 0.000 0.429 69 D N 0.417 121.025 120.400 0.347 0.000 10.684 69 D HA -0.111 4.529 4.640 0.000 0.000 0.325 69 D C -0.146 176.527 176.300 0.621 0.000 3.125 69 D CA 0.968 55.271 54.000 0.504 0.000 2.753 69 D CB 0.311 41.352 40.800 0.400 0.000 1.213 69 D HN 0.719 nan 8.370 nan 0.000 0.939 70 T N -1.137 113.717 114.554 0.500 0.000 2.952 70 T HA 0.831 5.181 4.350 0.000 0.000 0.286 70 T C -2.629 172.212 174.700 0.234 0.000 1.024 70 T CA -1.811 60.448 62.100 0.264 0.000 1.029 70 T CB 2.244 71.132 68.868 0.033 0.000 1.094 70 T HN 0.005 nan 8.240 nan 0.000 0.515 71 P HA 0.254 nan 4.420 nan 0.000 0.272 71 P C 0.887 178.235 177.300 0.080 0.000 1.254 71 P CA -0.502 62.667 63.100 0.115 0.000 0.795 71 P CB 0.320 32.013 31.700 -0.012 0.000 1.022 72 I N -0.122 120.491 120.570 0.071 0.000 2.700 72 I HA -0.179 3.991 4.170 0.000 0.000 0.261 72 I C 0.782 176.916 176.117 0.028 0.000 1.219 72 I CA 1.585 62.918 61.300 0.054 0.000 1.463 72 I CB -0.659 37.372 38.000 0.051 0.000 1.092 72 I HN 0.458 nan 8.210 nan 0.000 0.452 73 N N -3.258 115.445 118.700 0.004 0.000 2.774 73 N HA 0.207 4.947 4.740 0.000 0.000 0.264 73 N C 0.183 175.666 175.510 -0.045 0.000 1.415 73 N CA -0.654 52.388 53.050 -0.013 0.000 0.815 73 N CB 0.256 38.732 38.487 -0.018 0.000 1.514 73 N HN -0.305 nan 8.380 nan 0.000 0.523 74 D N -0.225 120.148 120.400 -0.045 0.000 2.117 74 D HA -0.067 4.573 4.640 0.000 0.000 0.197 74 D C 1.774 177.941 176.300 -0.222 0.000 0.987 74 D CA 1.887 55.837 54.000 -0.082 0.000 0.829 74 D CB -0.573 40.216 40.800 -0.017 0.000 0.961 74 D HN 0.653 nan 8.370 nan 0.000 0.460 75 A N 0.877 123.601 122.820 -0.160 0.000 1.851 75 A HA -0.256 4.065 4.320 0.000 0.000 0.216 75 A C 2.122 179.579 177.584 -0.211 0.000 1.195 75 A CA 1.673 53.600 52.037 -0.184 0.000 0.622 75 A CB -0.763 18.174 19.000 -0.106 0.000 0.831 75 A HN 0.223 nan 8.150 nan 0.000 0.444 76 Q N -1.044 118.662 119.800 -0.156 0.000 2.124 76 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 76 Q C 2.217 178.093 176.000 -0.208 0.000 0.977 76 Q CA 1.864 57.575 55.803 -0.153 0.000 0.850 76 Q CB -0.447 28.231 28.738 -0.100 0.000 0.901 76 Q HN 0.704 nan 8.270 nan 0.000 0.429 77 T N 0.915 115.340 114.554 -0.216 0.000 2.708 77 T HA -0.203 4.147 4.350 0.000 0.000 0.266 77 T C 1.674 176.174 174.700 -0.333 0.000 1.037 77 T CA 1.530 63.502 62.100 -0.212 0.000 1.146 77 T CB -0.176 68.629 68.868 -0.104 0.000 0.865 77 T HN 0.392 nan 8.240 nan 0.000 0.435 78 E N 0.335 120.122 120.200 -0.688 0.000 2.077 78 E HA -0.152 4.199 4.350 0.000 0.000 0.193 78 E C 2.162 178.575 176.600 -0.310 0.000 0.989 78 E CA 1.388 57.271 56.400 -0.862 0.000 0.800 78 E CB -0.085 28.982 29.700 -1.055 0.000 0.746 78 E HN 0.380 nan 8.360 nan 0.000 0.452 79 T N 1.579 115.992 114.554 -0.235 0.000 2.684 79 T HA -0.193 4.158 4.350 0.000 0.000 0.267 79 T C 1.754 176.417 174.700 -0.063 0.000 1.036 79 T CA 1.292 63.322 62.100 -0.118 0.000 1.148 79 T CB -0.306 68.491 68.868 -0.118 0.000 0.863 79 T HN 0.133 nan 8.240 nan 0.000 0.436 80 L N 1.287 122.430 121.223 -0.132 0.000 2.017 80 L HA -0.009 4.331 4.340 0.000 0.000 0.208 80 L C 2.468 179.341 176.870 0.005 0.000 1.073 80 L CA 1.515 56.279 54.840 -0.126 0.000 0.745 80 L CB -0.859 41.008 42.059 -0.320 0.000 0.894 80 L HN 0.076 nan 8.230 nan 0.000 0.432 81 V N 0.436 120.353 119.914 0.005 0.000 2.343 81 V HA -0.293 3.827 4.120 0.000 0.000 0.247 81 V C 2.417 178.558 176.094 0.078 0.000 1.051 81 V CA 1.918 64.268 62.300 0.083 0.000 1.036 81 V CB -0.943 31.006 31.823 0.209 0.000 0.654 81 V HN 0.517 nan 8.190 nan 0.000 0.451 82 N N -1.148 117.590 118.700 0.064 0.000 2.166 82 N HA -0.211 4.529 4.740 0.000 0.000 0.186 82 N C 1.394 176.921 175.510 0.028 0.000 1.019 82 N CA 1.583 54.659 53.050 0.042 0.000 0.856 82 N CB -0.449 38.054 38.487 0.027 0.000 0.993 82 N HN 0.724 nan 8.380 nan 0.000 0.426 83 W N 1.440 122.679 121.300 -0.101 0.000 2.358 83 W HA -0.108 4.552 4.660 0.001 0.000 0.303 83 W C 1.926 178.351 176.519 -0.157 0.000 1.208 83 W CA 0.929 58.199 57.345 -0.124 0.000 1.274 83 W CB -0.340 29.040 29.460 -0.134 0.000 1.138 83 W HN -0.225 nan 8.180 nan 0.000 0.515 84 V N 1.279 121.203 119.914 0.016 0.000 2.392 84 V HA -0.328 3.792 4.120 0.000 0.000 0.249 84 V C 2.419 178.336 176.094 -0.295 0.000 1.059 84 V CA 2.097 64.303 62.300 -0.156 0.000 1.051 84 V CB -1.634 30.197 31.823 0.013 0.000 0.658 84 V HN 0.351 nan 8.190 nan 0.000 0.455 85 A N -0.143 122.562 122.820 -0.192 0.000 1.854 85 A HA -0.187 4.134 4.320 0.000 0.000 0.214 85 A C 2.035 179.457 177.584 -0.271 0.000 1.192 85 A CA 1.816 53.756 52.037 -0.161 0.000 0.611 85 A CB -0.563 18.396 19.000 -0.068 0.000 0.832 85 A HN 0.531 nan 8.150 nan 0.000 0.442 86 D N -0.113 120.095 120.400 -0.320 0.000 2.084 86 D HA -0.053 4.587 4.640 0.000 0.000 0.196 86 D C 2.283 178.215 176.300 -0.613 0.000 0.985 86 D CA 1.803 55.598 54.000 -0.342 0.000 0.826 86 D CB -0.368 40.284 40.800 -0.247 0.000 0.978 86 D HN 0.387 nan 8.370 nan 0.000 0.456 87 S N 0.033 115.172 115.700 -0.935 0.000 2.421 87 S HA 0.118 4.588 4.470 0.000 0.000 0.224 87 S C 2.038 175.989 174.600 -1.081 0.000 1.035 87 S CA 0.230 57.778 58.200 -1.087 0.000 0.953 87 S CB 0.223 62.456 63.200 -1.612 0.000 0.810 87 S HN 0.176 nan 8.310 nan 0.000 0.497 88 L N 0.481 121.106 121.223 -0.997 0.000 2.585 88 L HA 0.263 4.604 4.340 0.000 0.000 0.226 88 L C -0.354 176.263 176.870 -0.423 0.000 1.113 88 L CA 0.089 54.561 54.840 -0.613 0.000 0.876 88 L CB -0.610 41.174 42.059 -0.458 0.000 1.072 88 L HN 0.381 nan 8.230 nan 0.000 0.468 89 H N -0.566 118.399 119.070 -0.175 0.000 2.692 89 H HA -0.096 4.460 4.556 0.000 0.000 0.316 89 H C 0.087 175.413 175.328 -0.004 0.000 1.176 89 H CA 0.334 56.326 56.048 -0.094 0.000 1.142 89 H CB -1.405 28.308 29.762 -0.082 0.000 1.475 89 H HN 0.478 nan 8.280 nan 0.000 0.423 90 A N 0.762 123.581 122.820 -0.001 0.000 2.449 90 A HA 0.598 4.919 4.320 0.000 0.000 0.302 90 A C -0.358 177.240 177.584 0.024 0.000 1.048 90 A CA -0.932 51.139 52.037 0.057 0.000 0.708 90 A CB 1.600 20.623 19.000 0.038 0.000 1.274 90 A HN 0.284 nan 8.150 nan 0.000 0.410 91 K N 2.348 122.779 120.400 0.051 0.000 2.234 91 K HA 0.501 4.821 4.320 0.000 0.000 0.277 91 K C -0.889 175.743 176.600 0.053 0.000 1.038 91 K CA -0.415 55.897 56.287 0.041 0.000 0.888 91 K CB 0.911 33.436 32.500 0.042 0.000 1.091 91 K HN 0.446 nan 8.250 nan 0.000 0.467 92 V N 5.055 125.002 119.914 0.055 0.000 2.425 92 V HA -0.028 4.092 4.120 0.000 0.000 0.276 92 V C 1.316 177.455 176.094 0.075 0.000 1.017 92 V CA 0.625 62.971 62.300 0.077 0.000 1.062 92 V CB 0.498 32.375 31.823 0.090 0.000 0.997 92 V HN 1.072 nan 8.190 nan 0.000 0.476 93 T N 0.212 114.823 114.554 0.096 0.000 2.959 93 T HA 0.167 4.517 4.350 0.000 0.000 0.254 93 T C 0.620 175.413 174.700 0.155 0.000 1.003 93 T CA 0.093 62.254 62.100 0.102 0.000 0.950 93 T CB 0.482 69.405 68.868 0.091 0.000 1.090 93 T HN 0.549 nan 8.240 nan 0.000 0.503 94 T N 1.724 116.392 114.554 0.190 0.000 2.909 94 T HA 0.672 5.022 4.350 0.000 0.000 0.299 94 T C -2.108 172.787 174.700 0.325 0.000 1.073 94 T CA -0.567 61.694 62.100 0.268 0.000 0.999 94 T CB 2.189 71.175 68.868 0.197 0.000 1.098 94 T HN 0.269 nan 8.240 nan 0.000 0.477 95 F N 2.632 122.710 119.950 0.214 0.000 2.581 95 F HA 0.780 5.308 4.527 0.000 0.000 0.311 95 F C -2.155 173.788 175.800 0.239 0.000 1.113 95 F CA -1.198 56.913 58.000 0.184 0.000 0.935 95 F CB 1.060 40.138 39.000 0.129 0.000 1.232 95 F HN 0.486 nan 8.300 nan 0.000 0.445 96 I N 7.515 127.559 120.570 -0.877 0.000 2.534 96 I HA 0.435 4.606 4.170 0.000 0.000 0.288 96 I C -2.639 172.960 176.117 -0.864 0.000 1.077 96 I CA -1.805 59.131 61.300 -0.605 0.000 1.051 96 I CB 2.675 40.600 38.000 -0.125 0.000 1.234 96 I HN 0.352 nan 8.210 nan 0.000 0.425 97 P HA 0.216 nan 4.420 nan 0.000 0.290 97 P C -0.341 176.944 177.300 -0.025 0.000 1.283 97 P CA -0.536 62.455 63.100 -0.182 0.000 0.869 97 P CB 1.848 33.618 31.700 0.116 0.000 1.100 98 N N 1.138 119.837 118.700 -0.002 0.000 2.171 98 N HA -0.099 4.642 4.740 0.000 0.000 0.184 98 N C 0.410 175.999 175.510 0.131 0.000 1.021 98 N CA 1.196 54.257 53.050 0.019 0.000 0.854 98 N CB 0.172 38.631 38.487 -0.046 0.000 0.994 98 N HN 0.651 nan 8.380 nan 0.000 0.426 99 H N -3.314 115.773 119.070 0.028 0.000 2.917 99 H HA 0.038 4.594 4.556 0.000 0.000 0.269 99 H C 0.315 175.685 175.328 0.071 0.000 1.488 99 H CA -0.661 55.403 56.048 0.027 0.000 1.173 99 H CB -0.645 29.070 29.762 -0.079 0.000 1.868 99 H HN 0.162 nan 8.280 nan 0.000 0.600 100 W N 0.830 122.115 121.300 -0.024 0.000 3.047 100 W HA 0.207 4.867 4.660 0.000 0.000 0.250 100 W C -0.563 175.997 176.519 0.069 0.000 1.314 100 W CA -0.152 57.188 57.345 -0.008 0.000 1.540 100 W CB -1.061 28.403 29.460 0.007 0.000 1.127 100 W HN 0.409 nan 8.180 nan 0.000 0.679 101 H N -0.013 118.699 119.070 -0.596 0.000 2.757 101 H HA 0.126 4.682 4.556 0.000 0.000 0.370 101 H C 1.873 177.091 175.328 -0.182 0.000 1.172 101 H CA 0.213 55.963 56.048 -0.497 0.000 1.426 101 H CB 1.174 30.740 29.762 -0.327 0.000 1.438 101 H HN 0.031 nan 8.280 nan 0.000 0.612 102 G N 0.899 109.725 108.800 0.043 0.000 2.470 102 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 102 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 102 G C 0.925 175.866 174.900 0.069 0.000 1.121 102 G CA 0.861 45.998 45.100 0.062 0.000 0.766 102 G HN 0.814 nan 8.290 nan 0.000 0.553 103 D N -0.452 119.994 120.400 0.076 0.000 2.338 103 D HA 0.044 4.684 4.640 0.000 0.000 0.239 103 D C 1.544 177.894 176.300 0.084 0.000 1.095 103 D CA 0.099 54.163 54.000 0.105 0.000 0.888 103 D CB -0.406 40.495 40.800 0.168 0.000 0.899 103 D HN 0.339 nan 8.370 nan 0.000 0.525 104 C N -0.190 119.138 119.300 0.046 0.000 2.544 104 C HA 0.274 4.734 4.460 0.000 0.000 0.475 104 C C 1.965 177.107 174.990 0.255 0.000 1.360 104 C CA -0.293 58.777 59.018 0.087 0.000 2.555 104 C CB -0.051 27.589 27.740 -0.168 0.000 3.012 104 C HN 0.462 nan 8.230 nan 0.000 0.552 105 I N -0.386 120.289 120.570 0.175 0.000 4.009 105 I HA 0.426 4.596 4.170 0.000 0.000 0.331 105 I C 1.635 177.799 176.117 0.078 0.000 1.462 105 I CA 0.585 61.989 61.300 0.173 0.000 1.117 105 I CB -0.541 37.580 38.000 0.202 0.000 1.091 105 I HN 0.143 nan 8.210 nan 0.000 0.410 106 G N 1.701 110.546 108.800 0.075 0.000 2.462 106 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 106 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 106 G C 1.292 176.203 174.900 0.019 0.000 1.121 106 G CA 0.867 45.998 45.100 0.051 0.000 0.758 106 G HN 0.580 nan 8.290 nan 0.000 0.559 107 G N -0.239 108.554 108.800 -0.012 0.000 3.502 107 G HA2 0.275 4.235 3.960 0.000 0.000 0.267 107 G HA3 0.275 4.235 3.960 0.000 0.000 0.267 107 G C 1.236 176.093 174.900 -0.072 0.000 1.090 107 G CA 0.069 45.155 45.100 -0.024 0.000 0.795 107 G HN 0.284 nan 8.290 nan 0.000 0.535 108 L N 1.366 122.505 121.223 -0.140 0.000 2.131 108 L HA 0.127 4.467 4.340 0.000 0.000 0.210 108 L C 2.515 179.315 176.870 -0.116 0.000 1.092 108 L CA 2.191 56.893 54.840 -0.229 0.000 0.759 108 L CB -0.595 41.373 42.059 -0.152 0.000 0.903 108 L HN 0.140 nan 8.230 nan 0.000 0.435 109 G N -1.303 107.475 108.800 -0.037 0.000 2.440 109 G HA2 -0.403 3.557 3.960 0.000 0.000 0.218 109 G HA3 -0.403 3.557 3.960 0.000 0.000 0.218 109 G C 1.573 176.468 174.900 -0.010 0.000 1.154 109 G CA 1.076 46.167 45.100 -0.015 0.000 0.767 109 G HN 0.573 nan 8.290 nan 0.000 0.552 110 Y N 1.252 121.499 120.300 -0.089 0.000 2.200 110 Y HA 0.005 4.555 4.550 0.000 0.000 0.290 110 Y C 2.539 178.386 175.900 -0.088 0.000 1.137 110 Y CA 1.282 59.334 58.100 -0.080 0.000 1.163 110 Y CB -0.291 38.123 38.460 -0.077 0.000 0.988 110 Y HN 0.114 nan 8.280 nan 0.000 0.518 111 L N 0.142 121.156 121.223 -0.348 0.000 2.042 111 L HA -0.286 4.055 4.340 0.000 0.000 0.210 111 L C 2.591 179.279 176.870 -0.303 0.000 1.076 111 L CA 1.827 56.432 54.840 -0.392 0.000 0.749 111 L CB -0.778 41.105 42.059 -0.292 0.000 0.893 111 L HN 0.318 nan 8.230 nan 0.000 0.432 112 Q N -0.147 119.525 119.800 -0.213 0.000 2.050 112 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 112 Q C 2.319 178.225 176.000 -0.157 0.000 0.980 112 Q CA 1.384 57.097 55.803 -0.149 0.000 0.840 112 Q CB -0.131 28.543 28.738 -0.106 0.000 0.898 112 Q HN 0.303 nan 8.270 nan 0.000 0.424 113 K N 0.683 120.973 120.400 -0.182 0.000 2.211 113 K HA -0.152 4.168 4.320 0.000 0.000 0.204 113 K C 1.299 177.772 176.600 -0.211 0.000 1.047 113 K CA 0.938 57.129 56.287 -0.161 0.000 0.935 113 K CB 0.249 32.671 32.500 -0.129 0.000 0.728 113 K HN -0.009 nan 8.250 nan 0.000 0.452 114 K N -0.769 119.428 120.400 -0.338 0.000 2.444 114 K HA 0.046 4.366 4.320 0.000 0.000 0.193 114 K C 0.974 177.473 176.600 -0.169 0.000 1.024 114 K CA 0.782 56.889 56.287 -0.300 0.000 1.077 114 K CB 0.425 32.635 32.500 -0.484 0.000 0.833 114 K HN 0.400 nan 8.250 nan 0.000 0.517 115 G N 1.344 110.061 108.800 -0.140 0.000 2.136 115 G HA2 -0.240 3.721 3.960 0.000 0.000 0.242 115 G HA3 -0.240 3.721 3.960 0.000 0.000 0.242 115 G C 0.180 175.050 174.900 -0.049 0.000 0.989 115 G CA 0.198 45.251 45.100 -0.078 0.000 0.682 115 G HN 0.116 nan 8.290 nan 0.000 0.522 116 V N 1.315 121.190 119.914 -0.066 0.000 2.637 116 V HA 0.229 4.349 4.120 0.000 0.000 0.296 116 V C 0.985 177.102 176.094 0.038 0.000 1.046 116 V CA 0.070 62.373 62.300 0.005 0.000 1.066 116 V CB 1.432 33.256 31.823 0.001 0.000 0.968 116 V HN 0.468 nan 8.190 nan 0.000 0.483 117 Q N 2.475 122.338 119.800 0.106 0.000 2.286 117 Q HA 0.385 4.725 4.340 0.000 0.000 0.257 117 Q C -0.441 175.633 176.000 0.124 0.000 0.941 117 Q CA -0.119 55.741 55.803 0.095 0.000 0.912 117 Q CB 1.386 30.247 28.738 0.205 0.000 1.192 117 Q HN 0.722 nan 8.270 nan 0.000 0.410 118 S N 1.843 117.505 115.700 -0.063 0.000 2.503 118 S HA 0.627 5.097 4.470 0.000 0.000 0.301 118 S C -1.358 173.104 174.600 -0.231 0.000 1.087 118 S CA -0.511 57.719 58.200 0.051 0.000 1.042 118 S CB 0.595 63.883 63.200 0.146 0.000 1.043 118 S HN 0.366 nan 8.310 nan 0.000 0.489 119 Y N 0.611 121.040 120.300 0.215 0.000 2.457 119 Y HA 0.710 5.261 4.550 0.000 0.000 0.343 119 Y C 0.079 176.098 175.900 0.199 0.000 0.994 119 Y CA -0.701 57.543 58.100 0.239 0.000 1.031 119 Y CB 1.930 40.507 38.460 0.195 0.000 1.246 119 Y HN 0.824 nan 8.280 nan 0.000 0.449 120 A N 1.962 124.991 122.820 0.348 0.000 2.610 120 A HA 0.494 4.814 4.320 0.000 0.000 0.291 120 A C -1.438 176.067 177.584 -0.130 0.000 1.086 120 A CA -1.016 51.138 52.037 0.195 0.000 0.677 120 A CB 1.310 20.368 19.000 0.096 0.000 1.278 120 A HN 0.640 nan 8.150 nan 0.000 0.414 121 N N 0.233 118.708 118.700 -0.375 0.000 2.412 121 N HA -0.002 4.738 4.740 0.000 0.000 0.258 121 N C 0.872 176.117 175.510 -0.442 0.000 1.236 121 N CA 0.383 52.959 53.050 -0.789 0.000 0.882 121 N CB 1.339 39.604 38.487 -0.371 0.000 1.066 121 N HN 0.702 nan 8.380 nan 0.000 0.465 122 Q N 4.080 123.605 119.800 -0.458 0.000 2.197 122 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 122 Q C 1.570 177.454 176.000 -0.193 0.000 0.984 122 Q CA 1.946 57.608 55.803 -0.236 0.000 0.869 122 Q CB -0.091 28.535 28.738 -0.186 0.000 0.906 122 Q HN 0.832 nan 8.270 nan 0.000 0.426 123 M N -1.298 118.160 119.600 -0.238 0.000 2.159 123 M HA -0.153 4.327 4.480 0.000 0.000 0.263 123 M C 1.956 178.181 176.300 -0.124 0.000 1.063 123 M CA 1.896 57.079 55.300 -0.194 0.000 1.110 123 M CB -0.477 31.974 32.600 -0.249 0.000 1.374 123 M HN 0.084 nan 8.290 nan 0.000 0.411 124 T N 1.157 115.660 114.554 -0.085 0.000 2.777 124 T HA -0.042 4.308 4.350 0.000 0.000 0.266 124 T C 1.812 176.514 174.700 0.004 0.000 1.040 124 T CA 1.220 63.332 62.100 0.021 0.000 1.141 124 T CB -0.295 68.610 68.868 0.061 0.000 0.868 124 T HN 0.296 nan 8.240 nan 0.000 0.444 125 I N 1.304 121.853 120.570 -0.035 0.000 2.179 125 I HA -0.183 3.987 4.170 0.000 0.000 0.242 125 I C 2.318 178.401 176.117 -0.057 0.000 1.088 125 I CA 1.230 62.512 61.300 -0.031 0.000 1.357 125 I CB -0.330 37.644 38.000 -0.042 0.000 1.051 125 I HN 0.125 nan 8.210 nan 0.000 0.409 126 D N 0.782 121.130 120.400 -0.086 0.000 2.123 126 D HA -0.154 4.486 4.640 0.000 0.000 0.196 126 D C 2.324 178.542 176.300 -0.136 0.000 0.992 126 D CA 1.309 55.247 54.000 -0.103 0.000 0.833 126 D CB -0.322 40.410 40.800 -0.113 0.000 0.954 126 D HN 0.291 nan 8.370 nan 0.000 0.455 127 L N 0.599 121.714 121.223 -0.181 0.000 2.027 127 L HA -0.125 4.215 4.340 0.000 0.000 0.206 127 L C 2.578 179.302 176.870 -0.243 0.000 1.074 127 L CA 1.122 55.770 54.840 -0.320 0.000 0.745 127 L CB -0.484 41.245 42.059 -0.550 0.000 0.898 127 L HN -0.028 nan 8.230 nan 0.000 0.433 128 A N 0.266 123.030 122.820 -0.094 0.000 1.883 128 A HA -0.259 4.061 4.320 0.000 0.000 0.217 128 A C 2.337 179.900 177.584 -0.035 0.000 1.186 128 A CA 2.005 54.039 52.037 -0.006 0.000 0.624 128 A CB -0.415 18.620 19.000 0.059 0.000 0.822 128 A HN 0.313 nan 8.150 nan 0.000 0.444 129 K N -0.494 119.875 120.400 -0.052 0.000 2.002 129 K HA -0.161 4.160 4.320 0.000 0.000 0.209 129 K C 2.075 178.637 176.600 -0.063 0.000 1.048 129 K CA 1.742 57.999 56.287 -0.049 0.000 0.930 129 K CB -0.238 32.231 32.500 -0.051 0.000 0.714 129 K HN 0.616 nan 8.250 nan 0.000 0.438 130 E N 0.713 120.857 120.200 -0.093 0.000 2.085 130 E HA -0.207 4.143 4.350 0.000 0.000 0.194 130 E C 1.622 178.165 176.600 -0.095 0.000 0.994 130 E CA 1.378 57.718 56.400 -0.100 0.000 0.801 130 E CB 0.046 29.662 29.700 -0.140 0.000 0.743 130 E HN 0.215 nan 8.360 nan 0.000 0.453 131 K N -0.729 119.601 120.400 -0.117 0.000 2.486 131 K HA 0.041 4.362 4.320 0.000 0.000 0.194 131 K C 0.975 177.562 176.600 -0.021 0.000 1.033 131 K CA 0.471 56.707 56.287 -0.084 0.000 1.004 131 K CB 0.454 32.877 32.500 -0.128 0.000 0.798 131 K HN 0.255 nan 8.250 nan 0.000 0.495 132 G N 1.584 110.373 108.800 -0.018 0.000 2.147 132 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 132 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 132 G C -0.012 174.902 174.900 0.023 0.000 1.005 132 G CA -0.024 45.077 45.100 0.001 0.000 0.713 132 G HN 0.135 nan 8.290 nan 0.000 0.515 133 L N -0.080 121.165 121.223 0.037 0.000 2.431 133 L HA 0.528 4.868 4.340 0.000 0.000 0.260 133 L C -1.613 175.286 176.870 0.049 0.000 1.098 133 L CA -2.487 52.394 54.840 0.068 0.000 0.800 133 L CB 0.590 42.726 42.059 0.128 0.000 1.210 133 L HN -0.137 nan 8.230 nan 0.000 0.465 134 P HA 0.035 nan 4.420 nan 0.000 0.266 134 P C -1.107 176.216 177.300 0.040 0.000 1.195 134 P CA -0.058 63.059 63.100 0.029 0.000 0.768 134 P CB 0.497 32.210 31.700 0.022 0.000 0.838 135 V N 5.922 125.845 119.914 0.015 0.000 2.384 135 V HA 0.309 4.429 4.120 0.000 0.000 0.287 135 V C -2.109 173.988 176.094 0.004 0.000 1.020 135 V CA -2.078 60.229 62.300 0.012 0.000 0.850 135 V CB 1.307 33.122 31.823 -0.013 0.000 0.987 135 V HN 0.495 nan 8.190 nan 0.000 0.436 136 P HA 0.087 nan 4.420 nan 0.000 0.268 136 P C 0.787 178.044 177.300 -0.072 0.000 1.205 136 P CA -0.108 63.013 63.100 0.036 0.000 0.771 136 P CB 0.682 32.445 31.700 0.105 0.000 0.858 137 E N 2.865 122.943 120.200 -0.204 0.000 2.318 137 E HA -0.093 4.257 4.350 0.000 0.000 0.193 137 E C -0.257 176.115 176.600 -0.379 0.000 0.998 137 E CA 1.197 57.394 56.400 -0.338 0.000 0.859 137 E CB -0.079 29.345 29.700 -0.460 0.000 0.812 137 E HN 0.537 nan 8.360 nan 0.000 0.492 138 H N 0.348 119.335 119.070 -0.138 0.000 2.481 138 H HA 0.610 5.166 4.556 0.000 0.000 0.333 138 H C -0.114 175.246 175.328 0.054 0.000 1.066 138 H CA -0.230 55.770 56.048 -0.079 0.000 1.209 138 H CB 1.706 31.328 29.762 -0.233 0.000 1.445 138 H HN 0.153 nan 8.280 nan 0.000 0.488 139 G N 2.181 111.101 108.800 0.199 0.000 2.453 139 G HA2 0.558 4.518 3.960 0.000 0.000 0.323 139 G HA3 0.558 4.518 3.960 0.000 0.000 0.323 139 G C -1.260 173.757 174.900 0.194 0.000 1.198 139 G CA -0.688 44.489 45.100 0.128 0.000 0.959 139 G HN 0.473 nan 8.290 nan 0.000 0.482 140 F N -0.539 119.460 119.950 0.082 0.000 2.643 140 F HA 0.853 5.380 4.527 0.000 0.000 0.314 140 F C -0.274 175.549 175.800 0.038 0.000 1.096 140 F CA -1.194 56.844 58.000 0.063 0.000 0.953 140 F CB 1.766 40.807 39.000 0.069 0.000 1.345 140 F HN 0.646 nan 8.300 nan 0.000 0.468 141 T N -0.627 114.016 114.554 0.149 0.000 2.887 141 T HA 0.566 4.916 4.350 0.000 0.000 0.288 141 T C -0.314 174.585 174.700 0.332 0.000 1.021 141 T CA 0.323 62.453 62.100 0.050 0.000 1.000 141 T CB 1.804 70.677 68.868 0.009 0.000 1.034 141 T HN 1.198 nan 8.240 nan 0.000 0.467 142 D N 1.332 121.928 120.400 0.327 0.000 4.295 142 D HA -0.230 4.410 4.640 0.000 0.000 0.191 142 D C 0.133 176.729 176.300 0.494 0.000 1.005 142 D CA 2.656 56.889 54.000 0.388 0.000 2.235 142 D CB -1.584 39.368 40.800 0.253 0.000 1.149 142 D HN 1.398 nan 8.370 nan 0.000 0.414 143 S N -0.203 115.702 115.700 0.340 0.000 2.565 143 S HA 0.656 5.126 4.470 0.000 0.000 0.269 143 S C -1.547 172.803 174.600 -0.416 0.000 1.153 143 S CA -0.305 57.847 58.200 -0.080 0.000 0.835 143 S CB 2.439 65.596 63.200 -0.073 0.000 1.122 143 S HN 1.056 nan 8.310 nan 0.000 0.462 144 L N 0.730 121.445 121.223 -0.847 0.000 2.513 144 L HA 0.752 5.092 4.340 0.000 0.000 0.261 144 L C -1.320 175.202 176.870 -0.579 0.000 0.945 144 L CA 0.112 54.516 54.840 -0.728 0.000 0.848 144 L CB 2.235 43.635 42.059 -1.099 0.000 1.334 144 L HN 0.916 nan 8.230 nan 0.000 0.407 145 T N 4.030 118.363 114.554 -0.368 0.000 2.809 145 T HA 0.568 4.919 4.350 0.000 0.000 0.296 145 T C -0.644 173.884 174.700 -0.285 0.000 1.015 145 T CA -0.334 61.593 62.100 -0.288 0.000 0.954 145 T CB 1.118 69.883 68.868 -0.171 0.000 0.950 145 T HN 0.365 nan 8.240 nan 0.000 0.450 146 V N 3.338 123.054 119.914 -0.330 0.000 2.432 146 V HA 0.394 4.514 4.120 0.000 0.000 0.275 146 V C 0.648 176.599 176.094 -0.237 0.000 1.043 146 V CA -0.594 61.476 62.300 -0.384 0.000 0.925 146 V CB 1.586 33.083 31.823 -0.543 0.000 0.985 146 V HN 0.874 nan 8.190 nan 0.000 0.466 147 S N 5.067 120.652 115.700 -0.192 0.000 2.430 147 S HA 0.398 4.868 4.470 0.000 0.000 0.289 147 S C -0.457 174.088 174.600 -0.093 0.000 1.143 147 S CA -0.585 57.543 58.200 -0.119 0.000 1.067 147 S CB 0.314 63.461 63.200 -0.088 0.000 0.964 147 S HN 0.593 nan 8.310 nan 0.000 0.485 148 L N 6.014 127.193 121.223 -0.073 0.000 2.358 148 L HA 0.380 4.720 4.340 0.000 0.000 0.274 148 L C 0.355 177.207 176.870 -0.030 0.000 1.136 148 L CA 0.449 55.265 54.840 -0.040 0.000 0.970 148 L CB -0.341 41.698 42.059 -0.032 0.000 1.314 148 L HN 0.849 nan 8.230 nan 0.000 0.427 149 D N 3.725 124.112 120.400 -0.021 0.000 2.702 149 D HA -0.214 4.427 4.640 0.000 0.000 0.233 149 D C 1.105 177.389 176.300 -0.026 0.000 1.164 149 D CA 1.622 55.612 54.000 -0.016 0.000 0.638 149 D CB -0.909 39.888 40.800 -0.005 0.000 1.041 149 D HN 1.085 nan 8.370 nan 0.000 0.422 150 G N -1.035 107.744 108.800 -0.035 0.000 2.391 150 G HA2 -0.288 3.672 3.960 0.000 0.000 0.204 150 G HA3 -0.288 3.672 3.960 0.000 0.000 0.204 150 G C 0.440 175.313 174.900 -0.045 0.000 1.012 150 G CA 0.137 45.215 45.100 -0.037 0.000 0.651 150 G HN 0.538 nan 8.290 nan 0.000 0.494 151 M N 3.960 123.530 119.600 -0.051 0.000 2.120 151 M HA 0.456 4.936 4.480 0.000 0.000 0.354 151 M C -2.245 174.011 176.300 -0.074 0.000 1.287 151 M CA -2.015 53.248 55.300 -0.061 0.000 1.103 151 M CB 1.230 33.794 32.600 -0.060 0.000 1.623 151 M HN 0.071 nan 8.290 nan 0.000 0.471 152 P HA 0.182 nan 4.420 nan 0.000 0.276 152 P C -1.495 175.743 177.300 -0.104 0.000 1.230 152 P CA 0.020 63.068 63.100 -0.087 0.000 0.776 152 P CB 0.454 32.119 31.700 -0.059 0.000 0.888 153 L N 3.447 124.599 121.223 -0.120 0.000 2.353 153 L HA 0.344 4.685 4.340 0.000 0.000 0.270 153 L C 0.561 177.347 176.870 -0.140 0.000 1.003 153 L CA -0.385 54.386 54.840 -0.115 0.000 0.862 153 L CB 1.060 43.051 42.059 -0.113 0.000 1.221 153 L HN 0.209 nan 8.230 nan 0.000 0.430 154 Q N 2.866 122.621 119.800 -0.075 0.000 2.361 154 Q HA 0.328 4.668 4.340 0.000 0.000 0.250 154 Q C -0.845 175.002 176.000 -0.256 0.000 1.023 154 Q CA -0.476 55.239 55.803 -0.147 0.000 0.915 154 Q CB 1.438 30.265 28.738 0.149 0.000 1.238 154 Q HN 0.610 nan 8.270 nan 0.000 0.451 155 C N 3.279 122.278 119.300 -0.501 0.000 2.350 155 C HA 0.599 5.059 4.460 0.000 0.000 0.348 155 C C -0.553 174.113 174.990 -0.540 0.000 1.260 155 C CA -0.815 57.986 59.018 -0.361 0.000 1.966 155 C CB -0.642 26.882 27.740 -0.360 0.000 2.380 155 C HN 0.670 nan 8.230 nan 0.000 0.535 156 Y N 0.337 120.757 120.300 0.200 0.000 2.470 156 Y HA 0.435 4.986 4.550 0.000 0.000 0.341 156 Y C -0.457 175.639 175.900 0.328 0.000 1.021 156 Y CA -0.809 57.446 58.100 0.259 0.000 1.025 156 Y CB 1.069 39.664 38.460 0.226 0.000 1.266 156 Y HN 0.705 nan 8.280 nan 0.000 0.448 157 Y N 3.881 124.421 120.300 0.401 0.000 2.335 157 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 157 Y C -0.568 175.451 175.900 0.199 0.000 0.987 157 Y CA -0.700 57.546 58.100 0.244 0.000 1.140 157 Y CB 0.700 39.254 38.460 0.158 0.000 1.173 157 Y HN 0.706 nan 8.280 nan 0.000 0.486 158 L N 6.197 127.145 121.223 -0.458 0.000 2.906 158 L HA 0.571 4.912 4.340 0.000 0.000 0.255 158 L C 0.603 177.149 176.870 -0.540 0.000 1.166 158 L CA 0.309 54.930 54.840 -0.364 0.000 0.977 158 L CB 0.086 42.055 42.059 -0.150 0.000 1.313 158 L HN 0.951 nan 8.230 nan 0.000 0.549 159 G N -0.781 107.337 108.800 -1.136 0.000 2.340 159 G HA2 0.191 4.151 3.960 0.000 0.000 0.527 159 G HA3 0.191 4.151 3.960 0.000 0.000 0.527 159 G C -0.464 174.202 174.900 -0.390 0.000 1.381 159 G CA -0.620 44.113 45.100 -0.612 0.000 1.001 159 G HN 0.099 nan 8.290 nan 0.000 0.626 160 G N -0.939 107.825 108.800 -0.059 0.000 2.569 160 G HA2 0.745 4.706 3.960 0.000 0.000 0.249 160 G HA3 0.745 4.706 3.960 0.000 0.000 0.249 160 G C 0.791 175.592 174.900 -0.166 0.000 1.216 160 G CA 0.890 45.977 45.100 -0.022 0.000 0.845 160 G HN 1.937 nan 8.290 nan 0.000 0.568 161 G N -0.652 107.924 108.800 -0.374 0.000 3.454 161 G HA2 0.157 4.118 3.960 0.000 0.000 0.162 161 G HA3 0.157 4.118 3.960 0.000 0.000 0.162 161 G C 0.856 174.930 174.900 -1.376 0.000 1.223 161 G CA 0.757 45.265 45.100 -0.987 0.000 1.394 161 G HN 0.746 nan 8.290 nan 0.000 0.709 162 H N 0.998 119.012 119.070 -1.761 0.000 2.389 162 H HA 0.521 5.077 4.556 0.000 0.000 0.299 162 H C 0.871 175.804 175.328 -0.660 0.000 1.081 162 H CA 2.114 57.392 56.048 -1.283 0.000 1.345 162 H CB -0.043 29.207 29.762 -0.853 0.000 1.393 162 H HN 0.610 nan 8.280 nan 0.000 0.520 163 A N -1.403 121.020 122.820 -0.662 0.000 2.515 163 A HA 0.389 4.710 4.320 0.000 0.000 0.296 163 A C 1.073 178.544 177.584 -0.187 0.000 1.094 163 A CA 0.004 51.757 52.037 -0.473 0.000 0.718 163 A CB 0.822 19.468 19.000 -0.589 0.000 1.307 163 A HN 0.267 nan 8.150 nan 0.000 0.408 164 T N -0.274 114.256 114.554 -0.040 0.000 2.881 164 T HA -0.121 4.229 4.350 0.000 0.000 0.270 164 T C 0.869 175.612 174.700 0.071 0.000 1.068 164 T CA 2.233 64.348 62.100 0.024 0.000 1.131 164 T CB -0.405 68.473 68.868 0.017 0.000 0.871 164 T HN 0.757 nan 8.240 nan 0.000 0.479 165 D N 0.515 120.969 120.400 0.091 0.000 2.395 165 D HA 0.015 4.655 4.640 0.000 0.000 0.213 165 D C 0.334 176.742 176.300 0.180 0.000 1.110 165 D CA -0.428 53.612 54.000 0.067 0.000 0.835 165 D CB -1.200 39.649 40.800 0.082 0.000 0.965 165 D HN 0.690 nan 8.370 nan 0.000 0.505 166 N N 1.544 120.343 118.700 0.165 0.000 2.412 166 N HA 0.094 4.835 4.740 0.000 0.000 0.258 166 N C 0.476 176.111 175.510 0.209 0.000 1.236 166 N CA -0.217 52.907 53.050 0.125 0.000 0.882 166 N CB 0.937 39.371 38.487 -0.088 0.000 1.066 166 N HN 0.277 nan 8.380 nan 0.000 0.465 167 I N -1.359 119.317 120.570 0.177 0.000 3.237 167 I HA 0.710 4.881 4.170 0.000 0.000 0.308 167 I C -0.256 175.918 176.117 0.096 0.000 1.093 167 I CA -1.373 60.053 61.300 0.210 0.000 1.001 167 I CB 1.741 39.921 38.000 0.300 0.000 1.245 167 I HN 0.416 nan 8.210 nan 0.000 0.485 168 V N 0.412 120.417 119.914 0.151 0.000 3.001 168 V HA 0.789 4.909 4.120 0.000 0.000 0.314 168 V C -0.722 175.451 176.094 0.132 0.000 1.099 168 V CA -0.699 61.643 62.300 0.069 0.000 0.989 168 V CB 1.625 33.497 31.823 0.081 0.000 1.040 168 V HN 0.640 nan 8.190 nan 0.000 0.434 169 V N 3.355 123.320 119.914 0.084 0.000 2.487 169 V HA 0.454 4.574 4.120 0.000 0.000 0.298 169 V C -0.738 175.450 176.094 0.156 0.000 1.028 169 V CA -0.350 62.028 62.300 0.130 0.000 0.860 169 V CB 1.711 33.610 31.823 0.127 0.000 0.991 169 V HN 1.071 nan 8.190 nan 0.000 0.427 170 W N 6.676 127.933 121.300 -0.071 0.000 2.529 170 W HA 0.658 5.318 4.660 0.000 0.000 0.321 170 W C -1.726 174.775 176.519 -0.029 0.000 1.047 170 W CA -1.025 56.223 57.345 -0.161 0.000 1.216 170 W CB 1.734 31.077 29.460 -0.195 0.000 1.357 170 W HN 0.457 nan 8.180 nan 0.000 0.489 171 L N 9.369 130.178 121.223 -0.691 0.000 2.321 171 L HA 0.237 4.577 4.340 0.000 0.000 0.272 171 L C -1.104 175.124 176.870 -1.070 0.000 1.050 171 L CA -1.725 52.734 54.840 -0.635 0.000 0.893 171 L CB 1.144 42.969 42.059 -0.390 0.000 1.272 171 L HN 0.272 nan 8.230 nan 0.000 0.435 172 P HA -0.186 nan 4.420 nan 0.000 0.218 172 P C 1.327 178.453 177.300 -0.289 0.000 1.148 172 P CA 1.425 64.202 63.100 -0.537 0.000 0.822 172 P CB 0.057 31.757 31.700 0.001 0.000 0.784 173 T N -3.789 110.619 114.554 -0.245 0.000 3.072 173 T HA 0.017 4.367 4.350 0.000 0.000 0.266 173 T C 1.412 176.008 174.700 -0.173 0.000 1.127 173 T CA 0.757 62.765 62.100 -0.153 0.000 1.107 173 T CB -0.345 68.454 68.868 -0.114 0.000 0.910 173 T HN 0.062 nan 8.240 nan 0.000 0.513 174 E N 0.546 120.582 120.200 -0.273 0.000 2.485 174 E HA 0.175 4.525 4.350 0.000 0.000 0.213 174 E C 0.232 176.682 176.600 -0.250 0.000 0.923 174 E CA -0.111 56.152 56.400 -0.228 0.000 1.054 174 E CB 0.127 29.693 29.700 -0.222 0.000 1.077 174 E HN 0.367 nan 8.360 nan 0.000 0.509 175 N N 0.735 119.175 118.700 -0.434 0.000 2.754 175 N HA -0.184 4.557 4.740 0.000 0.000 0.248 175 N C -0.651 174.725 175.510 -0.223 0.000 1.093 175 N CA 0.731 53.590 53.050 -0.318 0.000 0.699 175 N CB -1.437 37.051 38.487 0.002 0.000 1.016 175 N HN 0.280 nan 8.380 nan 0.000 0.552 176 I N 0.766 121.080 120.570 -0.427 0.000 2.433 176 I HA 0.338 4.508 4.170 0.000 0.000 0.292 176 I C -0.109 175.986 176.117 -0.037 0.000 1.001 176 I CA -0.908 60.332 61.300 -0.100 0.000 1.119 176 I CB 1.923 39.881 38.000 -0.070 0.000 1.289 176 I HN -0.105 nan 8.210 nan 0.000 0.438 177 L N 7.321 128.682 121.223 0.231 0.000 2.305 177 L HA 0.486 4.826 4.340 0.000 0.000 0.284 177 L C -1.201 175.807 176.870 0.229 0.000 1.013 177 L CA -0.228 54.767 54.840 0.257 0.000 0.819 177 L CB 1.268 43.448 42.059 0.202 0.000 1.227 177 L HN 0.382 nan 8.230 nan 0.000 0.417 178 F N 4.862 124.823 119.950 0.019 0.000 2.303 178 F HA 0.532 5.059 4.527 0.000 0.000 0.368 178 F C 1.026 176.839 175.800 0.022 0.000 1.105 178 F CA -1.192 56.812 58.000 0.006 0.000 1.153 178 F CB 0.918 39.908 39.000 -0.016 0.000 1.362 178 F HN 0.594 nan 8.300 nan 0.000 0.511 179 G N 3.083 111.841 108.800 -0.071 0.000 2.511 179 G HA2 0.324 4.285 3.960 0.000 0.000 0.217 179 G HA3 0.324 4.285 3.960 0.000 0.000 0.217 179 G C 0.933 175.612 174.900 -0.368 0.000 1.133 179 G CA 0.505 45.508 45.100 -0.161 0.000 0.792 179 G HN 1.259 nan 8.290 nan 0.000 0.539 180 G N -0.938 107.446 108.800 -0.692 0.000 2.598 180 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 180 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 180 G C 1.012 175.773 174.900 -0.233 0.000 1.302 180 G CA 0.030 44.736 45.100 -0.656 0.000 0.903 180 G HN 0.634 nan 8.290 nan 0.000 0.575 181 C N 0.886 120.059 119.300 -0.211 0.000 2.430 181 C HA 0.042 4.503 4.460 0.000 0.000 0.288 181 C C 2.996 177.856 174.990 -0.217 0.000 1.448 181 C CA 1.986 60.818 59.018 -0.311 0.000 1.784 181 C CB -1.915 25.397 27.740 -0.713 0.000 1.776 181 C HN 0.683 nan 8.230 nan 0.000 0.547 182 M N -0.720 118.807 119.600 -0.121 0.000 2.476 182 M HA 0.131 4.611 4.480 0.000 0.000 0.262 182 M C 0.229 176.779 176.300 0.417 0.000 1.079 182 M CA 1.608 56.941 55.300 0.055 0.000 1.104 182 M CB -0.298 32.242 32.600 -0.100 0.000 1.409 182 M HN 0.178 nan 8.290 nan 0.000 0.467 183 L N 2.281 123.619 121.223 0.191 0.000 2.295 183 L HA 0.537 4.877 4.340 0.000 0.000 0.285 183 L C -0.173 176.795 176.870 0.163 0.000 1.035 183 L CA -0.874 54.074 54.840 0.180 0.000 0.806 183 L CB 1.196 43.329 42.059 0.123 0.000 1.214 183 L HN 0.056 nan 8.230 nan 0.000 0.426 184 K N 2.140 122.631 120.400 0.153 0.000 2.166 184 K HA 0.310 4.630 4.320 0.000 0.000 0.245 184 K C -0.669 176.032 176.600 0.167 0.000 0.967 184 K CA -0.715 55.659 56.287 0.146 0.000 0.863 184 K CB 1.850 34.405 32.500 0.092 0.000 1.107 184 K HN 0.621 nan 8.250 nan 0.000 0.436 185 D N 0.423 120.916 120.400 0.156 0.000 2.377 185 D HA 0.007 4.647 4.640 0.000 0.000 0.245 185 D C 0.432 176.822 176.300 0.150 0.000 1.196 185 D CA -0.319 53.756 54.000 0.125 0.000 0.962 185 D CB 0.695 41.541 40.800 0.076 0.000 1.127 185 D HN 0.223 nan 8.370 nan 0.000 0.471 186 N N -0.329 118.385 118.700 0.023 0.000 2.289 186 N HA -0.168 4.572 4.740 0.000 0.000 0.184 186 N C 1.624 176.948 175.510 -0.309 0.000 1.016 186 N CA 1.052 53.987 53.050 -0.192 0.000 0.872 186 N CB -0.079 38.304 38.487 -0.174 0.000 0.973 186 N HN 0.628 nan 8.380 nan 0.000 0.433 187 Q N -0.549 119.195 119.800 -0.093 0.000 2.356 187 Q HA 0.365 4.705 4.340 0.000 0.000 0.205 187 Q C 0.458 176.491 176.000 0.056 0.000 0.901 187 Q CA -0.137 55.632 55.803 -0.058 0.000 0.938 187 Q CB 0.265 28.980 28.738 -0.040 0.000 1.081 187 Q HN 0.050 nan 8.270 nan 0.000 0.517 188 A N 1.578 124.484 122.820 0.144 0.000 2.483 188 A HA 0.203 4.523 4.320 0.000 0.000 0.238 188 A C 0.921 178.623 177.584 0.196 0.000 1.070 188 A CA 0.706 52.836 52.037 0.155 0.000 0.770 188 A CB 0.314 19.398 19.000 0.140 0.000 1.008 188 A HN 0.447 nan 8.150 nan 0.000 0.497 189 T N -1.769 112.843 114.554 0.097 0.000 2.986 189 T HA 0.269 4.619 4.350 0.000 0.000 0.264 189 T C 0.510 175.224 174.700 0.024 0.000 0.964 189 T CA 0.482 62.621 62.100 0.067 0.000 0.895 189 T CB 0.026 68.928 68.868 0.057 0.000 1.163 189 T HN 0.423 nan 8.240 nan 0.000 0.517 190 S N 0.909 116.624 115.700 0.025 0.000 2.525 190 S HA 0.561 5.031 4.470 0.000 0.000 0.290 190 S C 0.885 175.482 174.600 -0.004 0.000 1.152 190 S CA -0.790 57.422 58.200 0.021 0.000 1.072 190 S CB 1.650 64.867 63.200 0.029 0.000 1.027 190 S HN 0.357 nan 8.310 nan 0.000 0.500 191 I N 2.353 122.910 120.570 -0.022 0.000 2.676 191 I HA 0.061 4.232 4.170 0.000 0.000 0.259 191 I C 1.161 177.298 176.117 0.034 0.000 1.194 191 I CA 1.221 62.468 61.300 -0.087 0.000 1.473 191 I CB -0.616 37.229 38.000 -0.257 0.000 1.096 191 I HN 0.961 nan 8.210 nan 0.000 0.443 192 G N 0.997 109.816 108.800 0.032 0.000 2.562 192 G HA2 -0.390 3.571 3.960 0.000 0.000 0.250 192 G HA3 -0.390 3.571 3.960 0.000 0.000 0.250 192 G C -0.130 174.808 174.900 0.062 0.000 1.269 192 G CA 0.126 45.258 45.100 0.054 0.000 0.919 192 G HN 0.541 nan 8.290 nan 0.000 0.574 193 N N 1.414 120.165 118.700 0.085 0.000 2.416 193 N HA 0.280 5.020 4.740 0.000 0.000 0.271 193 N C 1.336 176.875 175.510 0.049 0.000 1.245 193 N CA 0.562 53.647 53.050 0.058 0.000 0.940 193 N CB -0.221 38.293 38.487 0.045 0.000 1.175 193 N HN 1.034 nan 8.380 nan 0.000 0.483 194 I N 0.752 121.325 120.570 0.005 0.000 3.927 194 I HA 0.180 4.351 4.170 0.000 0.000 0.332 194 I C 1.134 177.239 176.117 -0.020 0.000 1.485 194 I CA -0.305 60.980 61.300 -0.025 0.000 1.131 194 I CB -0.163 37.798 38.000 -0.065 0.000 1.092 194 I HN 0.352 nan 8.210 nan 0.000 0.410 195 S N 0.384 116.085 115.700 0.003 0.000 2.399 195 S HA -0.217 4.253 4.470 0.000 0.000 0.231 195 S C 1.292 175.933 174.600 0.069 0.000 1.022 195 S CA 1.649 59.879 58.200 0.049 0.000 0.983 195 S CB -0.399 62.846 63.200 0.074 0.000 0.803 195 S HN 0.605 nan 8.310 nan 0.000 0.480 196 D N 1.139 121.557 120.400 0.030 0.000 2.462 196 D HA 0.546 5.186 4.640 0.000 0.000 0.221 196 D C 0.191 176.415 176.300 -0.127 0.000 1.173 196 D CA -0.017 54.001 54.000 0.030 0.000 0.831 196 D CB 0.495 41.397 40.800 0.169 0.000 1.001 196 D HN 0.557 nan 8.370 nan 0.000 0.499 197 A N 0.061 122.792 122.820 -0.149 0.000 2.286 197 A HA 0.478 4.798 4.320 0.000 0.000 0.286 197 A C -0.152 177.394 177.584 -0.065 0.000 1.097 197 A CA -0.506 51.414 52.037 -0.194 0.000 0.821 197 A CB 0.773 19.704 19.000 -0.115 0.000 1.076 197 A HN 0.160 nan 8.150 nan 0.000 0.490 198 D N 2.040 122.407 120.400 -0.056 0.000 2.434 198 D HA 0.303 4.943 4.640 0.000 0.000 0.275 198 D C 0.886 177.280 176.300 0.156 0.000 1.172 198 D CA -0.380 53.645 54.000 0.042 0.000 0.916 198 D CB 0.649 41.466 40.800 0.029 0.000 1.041 198 D HN 0.062 nan 8.370 nan 0.000 0.501 199 V N 2.356 122.397 119.914 0.211 0.000 2.380 199 V HA -0.284 3.836 4.120 0.000 0.000 0.251 199 V C 2.567 178.803 176.094 0.236 0.000 1.063 199 V CA 2.646 65.124 62.300 0.297 0.000 1.055 199 V CB -0.831 31.124 31.823 0.220 0.000 0.657 199 V HN 0.692 nan 8.190 nan 0.000 0.455 200 T N -1.647 113.008 114.554 0.168 0.000 2.904 200 T HA -0.018 4.332 4.350 0.000 0.000 0.267 200 T C 1.859 176.632 174.700 0.122 0.000 1.059 200 T CA 1.253 63.428 62.100 0.124 0.000 1.137 200 T CB -0.283 68.640 68.868 0.091 0.000 0.879 200 T HN 0.474 nan 8.240 nan 0.000 0.467 201 A N 0.606 123.507 122.820 0.135 0.000 1.930 201 A HA 0.125 4.446 4.320 0.000 0.000 0.215 201 A C 2.052 179.743 177.584 0.179 0.000 1.176 201 A CA 0.747 52.853 52.037 0.117 0.000 0.632 201 A CB -1.252 17.794 19.000 0.077 0.000 0.819 201 A HN 0.586 nan 8.150 nan 0.000 0.445 202 W N 1.551 122.848 121.300 -0.005 0.000 2.290 202 W HA -0.177 4.483 4.660 0.000 0.000 0.318 202 W C -1.203 175.306 176.519 -0.017 0.000 1.248 202 W CA 2.564 59.901 57.345 -0.013 0.000 1.263 202 W CB -1.830 27.623 29.460 -0.011 0.000 1.147 202 W HN 0.274 nan 8.180 nan 0.000 0.494 203 P HA -0.186 nan 4.420 nan 0.000 0.216 203 P C 1.712 179.049 177.300 0.061 0.000 1.153 203 P CA 2.659 65.793 63.100 0.055 0.000 0.848 203 P CB -0.307 31.399 31.700 0.009 0.000 0.787 204 K N -0.677 119.761 120.400 0.064 0.000 2.057 204 K HA -0.094 4.226 4.320 0.000 0.000 0.206 204 K C 1.786 178.399 176.600 0.023 0.000 1.050 204 K CA 1.687 57.992 56.287 0.029 0.000 0.935 204 K CB -0.585 31.928 32.500 0.021 0.000 0.715 204 K HN 0.022 nan 8.250 nan 0.000 0.439 205 T N 2.170 116.754 114.554 0.050 0.000 2.720 205 T HA -0.132 4.219 4.350 0.000 0.000 0.268 205 T C 1.822 176.549 174.700 0.046 0.000 1.037 205 T CA 1.358 63.467 62.100 0.015 0.000 1.144 205 T CB -0.145 68.727 68.868 0.006 0.000 0.864 205 T HN 0.169 nan 8.240 nan 0.000 0.444 206 L N 0.819 122.111 121.223 0.115 0.000 2.046 206 L HA -0.130 4.210 4.340 0.000 0.000 0.208 206 L C 2.522 179.410 176.870 0.031 0.000 1.077 206 L CA 1.183 56.081 54.840 0.097 0.000 0.747 206 L CB -0.592 41.525 42.059 0.097 0.000 0.896 206 L HN 0.155 nan 8.230 nan 0.000 0.432 207 D N 0.258 120.664 120.400 0.009 0.000 2.144 207 D HA -0.163 4.477 4.640 0.000 0.000 0.199 207 D C 2.203 178.470 176.300 -0.055 0.000 0.984 207 D CA 1.184 55.171 54.000 -0.021 0.000 0.834 207 D CB -0.002 40.784 40.800 -0.023 0.000 0.955 207 D HN 0.299 nan 8.370 nan 0.000 0.465 208 K N 0.159 120.521 120.400 -0.063 0.000 2.097 208 K HA -0.033 4.288 4.320 0.000 0.000 0.205 208 K C 2.161 178.661 176.600 -0.168 0.000 1.050 208 K CA 0.424 56.637 56.287 -0.124 0.000 0.938 208 K CB 0.080 32.505 32.500 -0.126 0.000 0.718 208 K HN -0.006 nan 8.250 nan 0.000 0.442 209 V N 1.793 121.667 119.914 -0.067 0.000 2.358 209 V HA -0.250 3.871 4.120 0.000 0.000 0.246 209 V C 2.300 178.398 176.094 0.007 0.000 1.047 209 V CA 1.713 64.031 62.300 0.030 0.000 1.035 209 V CB -0.369 31.541 31.823 0.147 0.000 0.658 209 V HN 0.240 nan 8.190 nan 0.000 0.452 210 K N 1.353 121.747 120.400 -0.011 0.000 2.009 210 K HA -0.163 4.158 4.320 0.000 0.000 0.210 210 K C 2.077 178.613 176.600 -0.106 0.000 1.049 210 K CA 2.057 58.332 56.287 -0.021 0.000 0.929 210 K CB -0.873 31.617 32.500 -0.016 0.000 0.714 210 K HN 0.366 nan 8.250 nan 0.000 0.440 211 A N 0.603 123.329 122.820 -0.158 0.000 1.902 211 A HA -0.191 4.129 4.320 0.000 0.000 0.217 211 A C 2.161 179.539 177.584 -0.343 0.000 1.181 211 A CA 2.006 53.920 52.037 -0.206 0.000 0.623 211 A CB -0.546 18.342 19.000 -0.188 0.000 0.818 211 A HN 0.424 nan 8.150 nan 0.000 0.443 212 K N -1.968 118.093 120.400 -0.566 0.000 2.228 212 K HA 0.000 4.320 4.320 0.000 0.000 0.202 212 K C -0.670 175.182 176.600 -1.246 0.000 1.051 212 K CA 0.662 56.336 56.287 -1.023 0.000 0.960 212 K CB 0.013 31.566 32.500 -1.578 0.000 0.743 212 K HN 0.423 nan 8.250 nan 0.000 0.458 213 F N 0.796 120.464 119.950 -0.470 0.000 2.542 213 F HA 0.289 4.816 4.527 0.000 0.000 0.323 213 F C -1.885 173.706 175.800 -0.349 0.000 1.411 213 F CA -2.181 55.412 58.000 -0.678 0.000 1.124 213 F CB 1.332 39.740 39.000 -0.988 0.000 1.331 213 F HN -0.039 nan 8.300 nan 0.000 0.560 214 P HA -0.143 nan 4.420 nan 0.000 0.222 214 P C 1.354 178.680 177.300 0.042 0.000 1.147 214 P CA 1.241 64.324 63.100 -0.028 0.000 0.790 214 P CB 0.245 31.912 31.700 -0.054 0.000 0.780 215 S N -1.027 114.730 115.700 0.096 0.000 2.593 215 S HA 0.267 4.737 4.470 0.000 0.000 0.217 215 S C 1.150 175.916 174.600 0.277 0.000 0.966 215 S CA -0.171 58.138 58.200 0.182 0.000 0.914 215 S CB -0.967 62.373 63.200 0.233 0.000 0.776 215 S HN 0.205 nan 8.310 nan 0.000 0.523 216 A N 2.183 125.192 122.820 0.314 0.000 2.573 216 A HA 0.193 4.514 4.320 0.000 0.000 0.250 216 A C 1.390 179.072 177.584 0.164 0.000 1.049 216 A CA 0.036 52.295 52.037 0.371 0.000 0.767 216 A CB -0.153 19.027 19.000 0.299 0.000 0.965 216 A HN 0.653 nan 8.150 nan 0.000 0.514 217 R N 1.913 122.460 120.500 0.077 0.000 2.064 217 R HA 0.068 4.408 4.340 0.000 0.000 0.221 217 R C -0.640 175.511 176.300 -0.249 0.000 1.136 217 R CA 0.912 56.913 56.100 -0.164 0.000 0.980 217 R CB 0.070 30.209 30.300 -0.268 0.000 0.876 217 R HN 0.697 nan 8.270 nan 0.000 0.437 218 Y N -0.407 119.956 120.300 0.105 0.000 2.425 218 Y HA 0.458 5.008 4.550 0.000 0.000 0.344 218 Y C -0.821 175.163 175.900 0.140 0.000 0.969 218 Y CA -1.152 57.018 58.100 0.116 0.000 1.052 218 Y CB 2.462 40.930 38.460 0.013 0.000 1.215 218 Y HN -0.272 nan 8.280 nan 0.000 0.451 219 V N 4.151 124.281 119.914 0.361 0.000 2.483 219 V HA 0.488 4.608 4.120 0.000 0.000 0.297 219 V C -0.838 175.425 176.094 0.283 0.000 1.027 219 V CA -0.903 61.559 62.300 0.271 0.000 0.855 219 V CB 1.718 33.672 31.823 0.219 0.000 0.995 219 V HN 0.520 nan 8.190 nan 0.000 0.424 220 V N 7.987 128.064 119.914 0.273 0.000 2.398 220 V HA 0.507 4.627 4.120 0.000 0.000 0.286 220 V C -1.998 174.287 176.094 0.319 0.000 1.026 220 V CA -1.546 60.928 62.300 0.289 0.000 0.868 220 V CB 2.009 33.956 31.823 0.207 0.000 0.982 220 V HN 0.710 nan 8.190 nan 0.000 0.443 221 P HA 0.271 nan 4.420 nan 0.000 0.281 221 P C 0.799 178.193 177.300 0.158 0.000 1.281 221 P CA -0.312 62.886 63.100 0.163 0.000 0.811 221 P CB 1.650 33.434 31.700 0.142 0.000 1.154 222 G N -0.863 107.947 108.800 0.017 0.000 2.443 222 G HA2 -0.052 3.909 3.960 0.000 0.000 0.219 222 G HA3 -0.052 3.909 3.960 0.000 0.000 0.219 222 G C 0.458 175.049 174.900 -0.515 0.000 1.131 222 G CA 0.689 45.687 45.100 -0.171 0.000 0.775 222 G HN 0.597 nan 8.290 nan 0.000 0.547 223 H N -1.209 117.904 119.070 0.071 0.000 2.954 223 H HA 0.502 5.058 4.556 0.001 0.000 0.361 223 H C 0.510 175.870 175.328 0.053 0.000 1.122 223 H CA -0.174 55.904 56.048 0.050 0.000 1.217 223 H CB 1.581 31.364 29.762 0.035 0.000 1.776 223 H HN 0.507 nan 8.280 nan 0.000 0.533 224 G N 2.313 111.199 108.800 0.142 0.000 2.631 224 G HA2 -0.184 3.776 3.960 0.000 0.000 0.504 224 G HA3 -0.184 3.776 3.960 0.000 0.000 0.504 224 G C -1.085 173.848 174.900 0.054 0.000 1.306 224 G CA -0.840 44.313 45.100 0.088 0.000 0.897 224 G HN 0.548 nan 8.290 nan 0.000 0.520 225 D N 0.333 120.736 120.400 0.006 0.000 2.372 225 D HA 0.490 5.131 4.640 0.000 0.000 0.243 225 D C 0.804 177.075 176.300 -0.048 0.000 1.121 225 D CA 0.596 54.552 54.000 -0.075 0.000 0.898 225 D CB 0.502 41.197 40.800 -0.174 0.000 1.202 225 D HN 0.575 nan 8.370 nan 0.000 0.428 226 Y N -0.678 119.616 120.300 -0.011 0.000 2.295 226 Y HA 0.614 5.164 4.550 0.000 0.000 0.331 226 Y C 0.732 176.662 175.900 0.050 0.000 1.311 226 Y CA -0.748 57.360 58.100 0.013 0.000 1.430 226 Y CB 0.657 39.089 38.460 -0.048 0.000 1.339 226 Y HN 0.376 nan 8.280 nan 0.000 0.552 227 G N -0.705 108.252 108.800 0.261 0.000 2.827 227 G HA2 0.519 4.479 3.960 0.000 0.000 0.202 227 G HA3 0.519 4.479 3.960 0.000 0.000 0.202 227 G C -0.717 174.395 174.900 0.355 0.000 1.185 227 G CA -0.441 44.787 45.100 0.214 0.000 0.920 227 G HN 1.053 nan 8.290 nan 0.000 0.550 228 G N -1.514 107.416 108.800 0.217 0.000 2.990 228 G HA2 0.475 4.435 3.960 0.000 0.000 0.208 228 G HA3 0.475 4.435 3.960 0.000 0.000 0.208 228 G C 1.333 176.320 174.900 0.145 0.000 1.334 228 G CA 1.234 46.441 45.100 0.177 0.000 1.024 228 G HN 1.269 nan 8.290 nan 0.000 0.574 229 T N -0.857 113.765 114.554 0.112 0.000 2.946 229 T HA -0.148 4.203 4.350 0.000 0.000 0.271 229 T C 1.835 176.588 174.700 0.088 0.000 1.104 229 T CA 1.931 64.091 62.100 0.100 0.000 1.114 229 T CB -0.235 68.679 68.868 0.077 0.000 0.867 229 T HN 0.611 nan 8.240 nan 0.000 0.513 230 E N 1.754 122.002 120.200 0.080 0.000 2.209 230 E HA -0.145 4.205 4.350 0.000 0.000 0.196 230 E C 1.890 178.554 176.600 0.107 0.000 0.993 230 E CA 0.819 57.264 56.400 0.074 0.000 0.819 230 E CB -0.760 28.969 29.700 0.049 0.000 0.745 230 E HN 0.452 nan 8.360 nan 0.000 0.477 231 L N 0.934 122.229 121.223 0.119 0.000 2.191 231 L HA -0.089 4.251 4.340 0.000 0.000 0.212 231 L C 2.533 179.484 176.870 0.135 0.000 1.103 231 L CA 1.209 56.139 54.840 0.150 0.000 0.769 231 L CB -0.498 41.650 42.059 0.147 0.000 0.908 231 L HN 0.130 nan 8.230 nan 0.000 0.438 232 I N -1.061 119.574 120.570 0.108 0.000 2.202 232 I HA -0.237 3.933 4.170 0.000 0.000 0.242 232 I C 2.252 178.399 176.117 0.050 0.000 1.091 232 I CA 1.023 62.373 61.300 0.083 0.000 1.368 232 I CB -0.275 37.773 38.000 0.080 0.000 1.058 232 I HN 0.191 nan 8.210 nan 0.000 0.410 233 E N -0.190 120.044 120.200 0.056 0.000 2.106 233 E HA -0.249 4.101 4.350 0.000 0.000 0.192 233 E C 2.061 178.677 176.600 0.027 0.000 0.984 233 E CA 1.025 57.445 56.400 0.033 0.000 0.806 233 E CB -0.223 29.503 29.700 0.044 0.000 0.750 233 E HN 0.453 nan 8.360 nan 0.000 0.458 234 H N 0.169 119.235 119.070 -0.007 0.000 2.353 234 H HA -0.061 4.496 4.556 0.000 0.000 0.300 234 H C 1.807 177.110 175.328 -0.040 0.000 1.090 234 H CA 2.095 58.133 56.048 -0.016 0.000 1.327 234 H CB -0.309 29.452 29.762 -0.001 0.000 1.383 234 H HN 0.038 nan 8.280 nan 0.000 0.508 235 T N 0.469 114.919 114.554 -0.173 0.000 2.746 235 T HA -0.151 4.199 4.350 0.000 0.000 0.267 235 T C 1.953 176.461 174.700 -0.319 0.000 1.039 235 T CA 1.564 63.518 62.100 -0.244 0.000 1.142 235 T CB -0.153 68.673 68.868 -0.069 0.000 0.866 235 T HN 0.352 nan 8.240 nan 0.000 0.444 236 K N 0.628 120.903 120.400 -0.207 0.000 2.097 236 K HA -0.199 4.121 4.320 0.000 0.000 0.206 236 K C 2.464 178.943 176.600 -0.202 0.000 1.049 236 K CA 1.375 57.543 56.287 -0.200 0.000 0.933 236 K CB -0.079 32.364 32.500 -0.096 0.000 0.717 236 K HN 0.157 nan 8.250 nan 0.000 0.442 237 Q N 1.278 120.965 119.800 -0.189 0.000 2.084 237 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 237 Q C 1.812 177.692 176.000 -0.200 0.000 0.978 237 Q CA 1.704 57.411 55.803 -0.159 0.000 0.844 237 Q CB -0.208 28.458 28.738 -0.120 0.000 0.898 237 Q HN 0.441 nan 8.270 nan 0.000 0.426 238 I N -0.496 119.888 120.570 -0.310 0.000 2.208 238 I HA -0.281 3.889 4.170 0.000 0.000 0.245 238 I C 2.030 178.011 176.117 -0.227 0.000 1.097 238 I CA 1.113 62.249 61.300 -0.272 0.000 1.363 238 I CB -0.292 37.500 38.000 -0.346 0.000 1.051 238 I HN 0.094 nan 8.210 nan 0.000 0.413 239 V N 0.783 120.485 119.914 -0.353 0.000 2.358 239 V HA -0.224 3.896 4.120 0.000 0.000 0.246 239 V C 2.117 178.140 176.094 -0.119 0.000 1.047 239 V CA 1.782 63.870 62.300 -0.353 0.000 1.035 239 V CB -0.809 30.604 31.823 -0.683 0.000 0.658 239 V HN 0.423 nan 8.190 nan 0.000 0.452 240 N N 0.076 118.702 118.700 -0.124 0.000 2.188 240 N HA -0.173 4.567 4.740 0.000 0.000 0.184 240 N C 1.909 177.394 175.510 -0.042 0.000 1.018 240 N CA 1.294 54.307 53.050 -0.062 0.000 0.858 240 N CB -0.355 38.093 38.487 -0.065 0.000 0.989 240 N HN 0.472 nan 8.380 nan 0.000 0.426 241 Q N -0.033 119.736 119.800 -0.051 0.000 2.119 241 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 241 Q C 1.872 177.853 176.000 -0.033 0.000 0.972 241 Q CA 1.229 57.008 55.803 -0.041 0.000 0.847 241 Q CB -0.569 28.145 28.738 -0.041 0.000 0.903 241 Q HN 0.520 nan 8.270 nan 0.000 0.433 242 Y N -0.037 120.206 120.300 -0.095 0.000 2.145 242 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 242 Y C 1.760 177.634 175.900 -0.044 0.000 1.145 242 Y CA 1.912 59.970 58.100 -0.069 0.000 1.148 242 Y CB -0.203 38.204 38.460 -0.088 0.000 0.981 242 Y HN 0.147 nan 8.280 nan 0.000 0.507 243 I N 0.404 120.973 120.570 -0.003 0.000 2.163 243 I HA -0.310 3.860 4.170 0.000 0.000 0.243 243 I C 2.571 178.618 176.117 -0.117 0.000 1.085 243 I CA 2.005 63.283 61.300 -0.037 0.000 1.347 243 I CB -0.504 37.525 38.000 0.049 0.000 1.044 243 I HN 0.362 nan 8.210 nan 0.000 0.408 244 E N 0.937 121.081 120.200 -0.094 0.000 2.110 244 E HA -0.238 4.112 4.350 0.000 0.000 0.193 244 E C 2.229 178.758 176.600 -0.119 0.000 0.988 244 E CA 1.683 58.032 56.400 -0.085 0.000 0.804 244 E CB 0.033 29.697 29.700 -0.061 0.000 0.745 244 E HN 0.527 nan 8.360 nan 0.000 0.458 245 S N -0.536 115.062 115.700 -0.169 0.000 2.453 245 S HA -0.090 4.380 4.470 0.000 0.000 0.231 245 S C 1.785 176.256 174.600 -0.216 0.000 1.005 245 S CA 1.270 59.364 58.200 -0.178 0.000 0.949 245 S CB -0.229 62.865 63.200 -0.177 0.000 0.774 245 S HN 0.326 nan 8.310 nan 0.000 0.510 246 T N -1.750 112.627 114.554 -0.295 0.000 3.174 246 T HA 0.440 4.790 4.350 0.000 0.000 0.269 246 T C 0.064 174.678 174.700 -0.143 0.000 1.017 246 T CA -0.487 61.461 62.100 -0.252 0.000 0.899 246 T CB 0.140 68.769 68.868 -0.399 0.000 1.077 246 T HN 0.151 nan 8.240 nan 0.000 0.552 247 S N 2.060 117.693 115.700 -0.113 0.000 2.395 247 S HA 0.535 5.005 4.470 0.000 0.000 0.207 247 S C -0.687 173.880 174.600 -0.056 0.000 1.454 247 S CA -0.955 57.207 58.200 -0.065 0.000 1.211 247 S CB 0.871 64.041 63.200 -0.050 0.000 1.093 247 S HN 0.712 nan 8.310 nan 0.000 0.472 248 K N 2.046 122.418 120.400 -0.047 0.000 2.575 248 K HA 0.565 4.885 4.320 0.000 0.000 0.279 248 K C -2.436 174.146 176.600 -0.029 0.000 0.969 248 K CA -1.329 54.935 56.287 -0.039 0.000 0.868 248 K CB 0.289 32.761 32.500 -0.047 0.000 1.457 248 K HN 0.281 nan 8.250 nan 0.000 0.426 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 249 P CB 0.000 31.690 31.700 -0.017 0.000 0.726