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 1vpm_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSYPVERSRT IQTRLVLPPD TNHLGTIFGG KVLAYIDEIA ALTAXKHANS DATA SEQUENCE AVVTASIDSV DFKSSATVGD ALELEGFVTH TGRTSXEVYV RVHSNNLLTG DATA SEQUENCE ERTLTTESFL TXVAVDESGK PKPVPQVEPQ TEEEKRLYET APARKENRKK DATA SEQUENCE R 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.852 176.000 -0.247 0.000 1.003 3 Q CA 0.000 55.685 55.803 -0.196 0.000 1.022 3 Q CB 0.000 28.642 28.738 -0.159 0.000 1.108 4 S N 2.772 118.235 115.700 -0.395 0.000 2.556 4 S HA 0.937 5.408 4.470 0.000 0.000 0.271 4 S C -1.487 172.791 174.600 -0.537 0.000 1.135 4 S CA -0.523 57.493 58.200 -0.306 0.000 0.858 4 S CB 1.683 64.815 63.200 -0.113 0.000 1.114 4 S HN 0.691 nan 8.310 nan 0.000 0.468 5 Y N 0.156 120.507 120.300 0.084 0.000 2.553 5 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 5 Y C -2.639 173.336 175.900 0.125 0.000 1.019 5 Y CA -2.279 55.868 58.100 0.079 0.000 1.032 5 Y CB 1.713 40.202 38.460 0.048 0.000 1.284 5 Y HN 0.491 nan 8.280 nan 0.000 0.466 6 P HA 0.024 nan 4.420 nan 0.000 0.269 6 P C 0.875 178.283 177.300 0.180 0.000 1.215 6 P CA 0.041 63.235 63.100 0.158 0.000 0.780 6 P CB 0.951 32.708 31.700 0.095 0.000 0.898 7 V N 1.265 121.249 119.914 0.117 0.000 2.380 7 V HA -0.250 3.870 4.120 0.000 0.000 0.251 7 V C 2.344 178.483 176.094 0.076 0.000 1.063 7 V CA 2.302 64.668 62.300 0.110 0.000 1.055 7 V CB -1.186 30.663 31.823 0.043 0.000 0.657 7 V HN 0.606 nan 8.190 nan 0.000 0.455 8 E N 0.463 120.679 120.200 0.027 0.000 2.204 8 E HA -0.228 4.122 4.350 0.000 0.000 0.195 8 E C 2.239 178.862 176.600 0.040 0.000 0.990 8 E CA 1.207 57.611 56.400 0.007 0.000 0.821 8 E CB -0.351 29.342 29.700 -0.012 0.000 0.750 8 E HN 0.520 nan 8.360 nan 0.000 0.477 9 R N -0.363 120.178 120.500 0.068 0.000 2.120 9 R HA -0.083 4.257 4.340 0.000 0.000 0.234 9 R C 1.904 178.228 176.300 0.040 0.000 1.123 9 R CA 1.699 57.819 56.100 0.034 0.000 0.975 9 R CB -0.171 30.136 30.300 0.011 0.000 0.866 9 R HN 0.271 nan 8.270 nan 0.000 0.446 10 S N -0.767 114.997 115.700 0.106 0.000 2.523 10 S HA 0.099 4.569 4.470 0.000 0.000 0.217 10 S C 0.652 175.330 174.600 0.130 0.000 0.996 10 S CA -0.636 57.638 58.200 0.123 0.000 0.921 10 S CB 0.027 63.352 63.200 0.209 0.000 0.829 10 S HN 0.247 nan 8.310 nan 0.000 0.495 11 R N 1.678 122.255 120.500 0.128 0.000 2.538 11 R HA 0.191 4.531 4.340 0.000 0.000 0.282 11 R C -1.037 175.327 176.300 0.108 0.000 1.009 11 R CA 0.849 57.040 56.100 0.152 0.000 1.063 11 R CB 0.052 30.406 30.300 0.091 0.000 0.945 11 R HN 0.218 nan 8.270 nan 0.000 0.414 12 T N 5.702 120.328 114.554 0.121 0.000 2.886 12 T HA 0.468 4.818 4.350 0.000 0.000 0.292 12 T C -0.706 174.035 174.700 0.069 0.000 1.012 12 T CA -0.672 61.473 62.100 0.075 0.000 0.982 12 T CB 1.268 70.173 68.868 0.062 0.000 1.018 12 T HN 0.331 nan 8.240 nan 0.000 0.451 13 I N 2.741 123.337 120.570 0.043 0.000 2.530 13 I HA 0.493 4.663 4.170 0.000 0.000 0.297 13 I C -0.043 176.078 176.117 0.007 0.000 1.011 13 I CA -0.799 60.519 61.300 0.030 0.000 1.107 13 I CB 1.968 39.982 38.000 0.023 0.000 1.285 13 I HN 0.641 nan 8.210 nan 0.000 0.436 14 Q N 2.989 122.786 119.800 -0.005 0.000 2.389 14 Q HA 0.636 4.976 4.340 0.000 0.000 0.277 14 Q C -1.245 174.730 176.000 -0.041 0.000 1.082 14 Q CA -0.718 55.066 55.803 -0.033 0.000 0.810 14 Q CB 3.149 31.855 28.738 -0.054 0.000 1.374 14 Q HN 0.589 nan 8.270 nan 0.000 0.422 15 T N 2.141 116.660 114.554 -0.058 0.000 2.879 15 T HA 0.557 4.907 4.350 0.000 0.000 0.290 15 T C -0.920 173.725 174.700 -0.092 0.000 0.993 15 T CA -0.777 61.287 62.100 -0.059 0.000 0.975 15 T CB 0.943 69.789 68.868 -0.037 0.000 0.981 15 T HN 0.379 nan 8.240 nan 0.000 0.439 16 R N 1.761 122.190 120.500 -0.117 0.000 2.621 16 R HA 0.536 4.876 4.340 0.000 0.000 0.292 16 R C -1.201 175.049 176.300 -0.083 0.000 0.969 16 R CA -1.107 54.901 56.100 -0.153 0.000 0.887 16 R CB 2.014 32.106 30.300 -0.345 0.000 1.180 16 R HN 0.353 nan 8.270 nan 0.000 0.450 17 L N 3.030 124.220 121.223 -0.054 0.000 2.367 17 L HA 0.154 4.494 4.340 0.000 0.000 0.275 17 L C -0.470 176.403 176.870 0.004 0.000 1.129 17 L CA -0.042 54.786 54.840 -0.020 0.000 0.839 17 L CB 1.323 43.374 42.059 -0.014 0.000 1.133 17 L HN 0.368 nan 8.230 nan 0.000 0.453 18 V N 7.340 127.266 119.914 0.020 0.000 2.427 18 V HA 0.229 4.349 4.120 0.000 0.000 0.268 18 V C 0.409 176.521 176.094 0.029 0.000 1.046 18 V CA -0.148 62.179 62.300 0.045 0.000 0.970 18 V CB 0.464 32.307 31.823 0.032 0.000 1.001 18 V HN 0.580 nan 8.190 nan 0.000 0.476 19 L N 6.792 128.043 121.223 0.047 0.000 2.333 19 L HA 0.441 4.781 4.340 0.000 0.000 0.269 19 L C -1.467 175.421 176.870 0.031 0.000 1.010 19 L CA -1.898 52.963 54.840 0.034 0.000 0.818 19 L CB 2.234 44.317 42.059 0.041 0.000 1.306 19 L HN 0.311 nan 8.230 nan 0.000 0.430 20 P HA -0.206 nan 4.420 nan 0.000 0.222 20 P C -1.522 175.804 177.300 0.042 0.000 1.159 20 P CA 1.848 64.957 63.100 0.015 0.000 0.920 20 P CB -0.839 30.873 31.700 0.019 0.000 0.793 21 P HA -0.152 nan 4.420 nan 0.000 0.220 21 P C 0.786 178.180 177.300 0.157 0.000 1.148 21 P CA 1.476 64.639 63.100 0.104 0.000 0.803 21 P CB -0.392 31.358 31.700 0.082 0.000 0.782 22 D N -0.182 120.292 120.400 0.123 0.000 2.348 22 D HA -0.027 4.613 4.640 0.000 0.000 0.216 22 D C 1.207 177.556 176.300 0.082 0.000 0.970 22 D CA 1.006 55.092 54.000 0.143 0.000 0.889 22 D CB -0.220 40.655 40.800 0.125 0.000 0.912 22 D HN 0.351 nan 8.370 nan 0.000 0.524 23 T N -1.225 113.292 114.554 -0.062 0.000 2.926 23 T HA 0.445 4.795 4.350 0.000 0.000 0.289 23 T C -0.016 174.288 174.700 -0.659 0.000 1.054 23 T CA -1.113 60.746 62.100 -0.402 0.000 1.015 23 T CB 2.331 71.065 68.868 -0.224 0.000 1.167 23 T HN -0.053 nan 8.240 nan 0.000 0.526 24 N N -0.198 117.941 118.700 -0.934 0.000 2.458 24 N HA 0.124 4.864 4.740 0.000 0.000 0.271 24 N C 1.165 176.537 175.510 -0.230 0.000 1.210 24 N CA -0.587 52.078 53.050 -0.641 0.000 0.978 24 N CB 0.130 38.211 38.487 -0.677 0.000 1.206 24 N HN 0.928 nan 8.380 nan 0.000 0.536 25 H N -0.114 118.911 119.070 -0.075 0.000 2.557 25 H HA -0.030 4.526 4.556 0.000 0.000 0.287 25 H C 0.654 175.948 175.328 -0.057 0.000 1.043 25 H CA 0.883 56.909 56.048 -0.036 0.000 1.226 25 H CB -0.247 29.518 29.762 0.006 0.000 1.361 25 H HN 0.497 nan 8.280 nan 0.000 0.592 26 L N 0.033 120.924 121.223 -0.553 0.000 2.628 26 L HA 0.267 4.607 4.340 0.000 0.000 0.229 26 L C 1.472 178.208 176.870 -0.223 0.000 1.137 26 L CA 0.336 54.971 54.840 -0.342 0.000 0.909 26 L CB 0.263 42.110 42.059 -0.353 0.000 1.137 26 L HN 0.508 nan 8.230 nan 0.000 0.470 27 G N 0.499 109.166 108.800 -0.221 0.000 2.143 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 27 G C 0.269 175.049 174.900 -0.201 0.000 0.991 27 G CA 0.361 45.354 45.100 -0.178 0.000 0.689 27 G HN 0.298 nan 8.290 nan 0.000 0.522 28 T N 0.669 115.060 114.554 -0.271 0.000 2.845 28 T HA 0.531 4.881 4.350 0.000 0.000 0.288 28 T C 0.854 175.340 174.700 -0.358 0.000 0.980 28 T CA -0.298 61.647 62.100 -0.259 0.000 1.071 28 T CB 1.864 70.587 68.868 -0.241 0.000 0.941 28 T HN 0.460 nan 8.240 nan 0.000 0.487 29 I N 3.177 123.592 120.570 -0.259 0.000 2.710 29 I HA 0.145 4.315 4.170 0.000 0.000 0.286 29 I C -0.348 175.583 176.117 -0.310 0.000 1.181 29 I CA -0.397 60.752 61.300 -0.251 0.000 1.430 29 I CB 0.247 38.184 38.000 -0.104 0.000 1.367 29 I HN 0.457 nan 8.210 nan 0.000 0.577 30 F N 6.079 125.949 119.950 -0.135 0.000 2.529 30 F HA 0.151 4.679 4.527 0.000 0.000 0.365 30 F C 1.664 177.310 175.800 -0.257 0.000 1.102 30 F CA 0.409 58.308 58.000 -0.169 0.000 1.271 30 F CB 0.561 39.485 39.000 -0.126 0.000 1.120 30 F HN 0.608 nan 8.300 nan 0.000 0.579 31 G N 2.295 111.007 108.800 -0.148 0.000 2.469 31 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 31 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 31 G C 1.800 176.623 174.900 -0.128 0.000 1.150 31 G CA 0.873 45.731 45.100 -0.404 0.000 0.763 31 G HN 0.914 nan 8.290 nan 0.000 0.561 32 G N 0.304 109.081 108.800 -0.038 0.000 2.471 32 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 32 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 32 G C 1.847 176.683 174.900 -0.107 0.000 1.125 32 G CA 0.907 45.978 45.100 -0.048 0.000 0.775 32 G HN 0.315 nan 8.290 nan 0.000 0.548 33 K N 0.475 120.794 120.400 -0.134 0.000 2.103 33 K HA 0.072 4.392 4.320 0.000 0.000 0.204 33 K C 2.591 178.852 176.600 -0.564 0.000 1.052 33 K CA 0.457 56.517 56.287 -0.377 0.000 0.945 33 K CB -0.824 31.498 32.500 -0.298 0.000 0.722 33 K HN 0.273 nan 8.250 nan 0.000 0.443 34 V N 2.118 121.898 119.914 -0.223 0.000 2.343 34 V HA -0.214 3.906 4.120 0.000 0.000 0.247 34 V C 2.439 178.563 176.094 0.051 0.000 1.051 34 V CA 1.443 63.734 62.300 -0.014 0.000 1.036 34 V CB -0.574 31.331 31.823 0.135 0.000 0.654 34 V HN 0.156 nan 8.190 nan 0.000 0.451 35 L N 0.219 121.480 121.223 0.065 0.000 2.083 35 L HA -0.168 4.172 4.340 0.000 0.000 0.209 35 L C 2.735 179.608 176.870 0.005 0.000 1.083 35 L CA 1.576 56.456 54.840 0.067 0.000 0.752 35 L CB -0.835 41.276 42.059 0.087 0.000 0.899 35 L HN 0.361 nan 8.230 nan 0.000 0.433 36 A N -0.668 122.106 122.820 -0.077 0.000 1.898 36 A HA -0.212 4.108 4.320 0.000 0.000 0.216 36 A C 2.057 179.673 177.584 0.053 0.000 1.181 36 A CA 1.391 53.390 52.037 -0.063 0.000 0.620 36 A CB -0.719 18.195 19.000 -0.143 0.000 0.819 36 A HN 0.344 nan 8.150 nan 0.000 0.442 37 Y N -0.228 120.090 120.300 0.031 0.000 2.242 37 Y HA -0.048 4.503 4.550 0.000 0.000 0.291 37 Y C 2.179 178.084 175.900 0.008 0.000 1.137 37 Y CA 0.194 58.307 58.100 0.021 0.000 1.181 37 Y CB -0.829 37.647 38.460 0.026 0.000 0.989 37 Y HN 0.227 nan 8.280 nan 0.000 0.527 38 I N -0.068 120.595 120.570 0.155 0.000 2.179 38 I HA -0.314 3.856 4.170 0.000 0.000 0.242 38 I C 2.174 178.311 176.117 0.033 0.000 1.088 38 I CA 2.005 63.339 61.300 0.056 0.000 1.357 38 I CB -0.282 37.727 38.000 0.015 0.000 1.051 38 I HN 0.126 nan 8.210 nan 0.000 0.409 39 D N 0.540 120.965 120.400 0.042 0.000 2.117 39 D HA -0.253 4.387 4.640 0.000 0.000 0.198 39 D C 2.135 178.462 176.300 0.045 0.000 0.982 39 D CA 1.217 55.237 54.000 0.033 0.000 0.828 39 D CB 0.031 40.849 40.800 0.030 0.000 0.967 39 D HN 0.265 nan 8.370 nan 0.000 0.464 40 E N -0.076 120.167 120.200 0.072 0.000 2.058 40 E HA -0.211 4.139 4.350 0.000 0.000 0.194 40 E C 2.252 178.883 176.600 0.051 0.000 0.997 40 E CA 0.927 57.370 56.400 0.072 0.000 0.801 40 E CB -0.237 29.528 29.700 0.108 0.000 0.746 40 E HN 0.448 nan 8.360 nan 0.000 0.450 41 I N 0.148 120.747 120.570 0.047 0.000 2.315 41 I HA -0.193 3.978 4.170 0.000 0.000 0.248 41 I C 2.248 178.378 176.117 0.021 0.000 1.117 41 I CA 1.083 62.399 61.300 0.028 0.000 1.404 41 I CB -0.097 37.912 38.000 0.015 0.000 1.071 41 I HN 0.186 nan 8.210 nan 0.000 0.419 42 A N 0.596 123.424 122.820 0.012 0.000 1.930 42 A HA -0.132 4.188 4.320 0.000 0.000 0.217 42 A C 2.446 180.049 177.584 0.032 0.000 1.175 42 A CA 1.606 53.649 52.037 0.010 0.000 0.627 42 A CB -0.860 18.139 19.000 -0.002 0.000 0.815 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 A N -0.191 122.650 122.820 0.035 0.000 1.873 43 A HA -0.026 4.294 4.320 0.000 0.000 0.215 43 A C 2.166 179.776 177.584 0.044 0.000 1.186 43 A CA 1.448 53.509 52.037 0.040 0.000 0.616 43 A CB -0.655 18.367 19.000 0.037 0.000 0.823 43 A HN 0.452 nan 8.150 nan 0.000 0.442 44 L N -0.624 120.624 121.223 0.041 0.000 2.042 44 L HA -0.200 4.140 4.340 0.000 0.000 0.210 44 L C 2.841 179.742 176.870 0.052 0.000 1.076 44 L CA 1.880 56.744 54.840 0.040 0.000 0.749 44 L CB -0.790 41.289 42.059 0.033 0.000 0.893 44 L HN 0.374 nan 8.230 nan 0.000 0.432 45 T N -0.274 114.316 114.554 0.060 0.000 2.708 45 T HA -0.050 4.300 4.350 0.000 0.000 0.266 45 T C 1.094 175.858 174.700 0.108 0.000 1.037 45 T CA 0.848 62.999 62.100 0.085 0.000 1.146 45 T CB -0.230 68.688 68.868 0.083 0.000 0.865 45 T HN 0.417 nan 8.240 nan 0.000 0.435 49 H N 1.015 120.091 119.070 0.010 0.000 2.357 49 H HA 0.151 4.707 4.556 0.000 0.000 0.301 49 H C 1.542 176.905 175.328 0.059 0.000 1.082 49 H CA 2.221 58.291 56.048 0.037 0.000 1.342 49 H CB 0.260 30.080 29.762 0.097 0.000 1.389 49 H HN 0.282 nan 8.280 nan 0.000 0.511 50 A N -0.482 122.375 122.820 0.062 0.000 2.147 50 A HA 0.104 4.424 4.320 0.000 0.000 0.211 50 A C 0.518 178.106 177.584 0.008 0.000 1.160 50 A CA 0.427 52.488 52.037 0.039 0.000 0.781 50 A CB -0.234 18.830 19.000 0.106 0.000 0.842 50 A HN 0.705 nan 8.150 nan 0.000 0.475 51 N N -0.258 118.437 118.700 -0.009 0.000 2.714 51 N HA -0.133 4.607 4.740 0.000 0.000 0.253 51 N C -0.849 174.667 175.510 0.009 0.000 1.024 51 N CA 0.738 53.781 53.050 -0.012 0.000 0.726 51 N CB -0.957 37.513 38.487 -0.028 0.000 0.908 51 N HN 0.336 nan 8.380 nan 0.000 0.542 52 S N -0.907 114.806 115.700 0.022 0.000 2.547 52 S HA 0.729 5.199 4.470 0.000 0.000 0.270 52 S C -0.193 174.424 174.600 0.029 0.000 1.150 52 S CA -0.450 57.766 58.200 0.027 0.000 0.850 52 S CB 1.731 64.953 63.200 0.035 0.000 1.118 52 S HN 0.505 nan 8.310 nan 0.000 0.461 53 A N 1.430 124.265 122.820 0.025 0.000 2.555 53 A HA 0.502 4.822 4.320 0.000 0.000 0.233 53 A C 0.335 177.939 177.584 0.033 0.000 1.060 53 A CA 0.085 52.139 52.037 0.027 0.000 0.759 53 A CB -0.360 18.653 19.000 0.022 0.000 0.995 53 A HN 1.497 nan 8.150 nan 0.000 0.506 54 V N 0.193 120.127 119.914 0.034 0.000 3.040 54 V HA 0.883 5.003 4.120 0.000 0.000 0.312 54 V C -0.197 175.916 176.094 0.032 0.000 1.115 54 V CA -0.240 62.083 62.300 0.038 0.000 0.998 54 V CB 1.267 33.119 31.823 0.047 0.000 1.042 54 V HN 1.711 nan 8.190 nan 0.000 0.433 55 V N -1.052 118.881 119.914 0.031 0.000 2.914 55 V HA 0.770 4.891 4.120 0.000 0.000 0.314 55 V C -0.085 176.026 176.094 0.028 0.000 1.084 55 V CA -0.379 61.937 62.300 0.026 0.000 0.963 55 V CB 1.722 33.558 31.823 0.022 0.000 1.025 55 V HN 0.999 nan 8.190 nan 0.000 0.432 56 T N 3.054 117.623 114.554 0.024 0.000 2.728 56 T HA 0.575 4.925 4.350 0.000 0.000 0.296 56 T C 1.109 175.822 174.700 0.021 0.000 0.940 56 T CA 0.468 62.582 62.100 0.024 0.000 1.013 56 T CB 1.263 70.144 68.868 0.021 0.000 0.912 56 T HN 1.188 nan 8.240 nan 0.000 0.484 57 A N 3.741 126.575 122.820 0.022 0.000 1.903 57 A HA 0.341 4.661 4.320 0.000 0.000 0.213 57 A C 1.234 178.828 177.584 0.016 0.000 1.185 57 A CA 0.582 52.630 52.037 0.018 0.000 0.628 57 A CB 0.004 19.016 19.000 0.020 0.000 0.830 57 A HN 0.883 nan 8.150 nan 0.000 0.446 58 S N -2.400 113.311 115.700 0.019 0.000 2.595 58 S HA 0.612 5.082 4.470 0.000 0.000 0.270 58 S C -1.065 173.549 174.600 0.023 0.000 1.145 58 S CA -0.490 57.720 58.200 0.017 0.000 0.825 58 S CB 0.704 63.913 63.200 0.013 0.000 1.107 58 S HN 0.745 nan 8.310 nan 0.000 0.461 59 I N 1.113 121.695 120.570 0.019 0.000 2.608 59 I HA 0.542 4.712 4.170 0.000 0.000 0.295 59 I C -1.250 174.881 176.117 0.024 0.000 1.049 59 I CA -0.589 60.724 61.300 0.023 0.000 1.063 59 I CB 1.708 39.712 38.000 0.008 0.000 1.248 59 I HN 0.737 nan 8.210 nan 0.000 0.424 60 D N 4.007 124.435 120.400 0.047 0.000 2.398 60 D HA 0.163 4.803 4.640 0.000 0.000 0.247 60 D C 0.005 176.311 176.300 0.010 0.000 1.227 60 D CA 0.069 54.096 54.000 0.045 0.000 0.980 60 D CB 0.829 41.694 40.800 0.109 0.000 1.106 60 D HN 0.575 nan 8.370 nan 0.000 0.493 61 S N -0.856 114.845 115.700 0.002 0.000 2.558 61 S HA 0.193 4.663 4.470 0.000 0.000 0.291 61 S C -0.158 174.391 174.600 -0.084 0.000 1.306 61 S CA -0.707 57.474 58.200 -0.032 0.000 1.056 61 S CB 0.305 63.492 63.200 -0.022 0.000 0.836 61 S HN 0.204 nan 8.310 nan 0.000 0.504 62 V N 3.344 123.161 119.914 -0.162 0.000 2.407 62 V HA 0.384 4.504 4.120 0.000 0.000 0.291 62 V C -0.655 175.175 176.094 -0.441 0.000 1.018 62 V CA -0.815 61.279 62.300 -0.343 0.000 0.842 62 V CB 1.553 33.098 31.823 -0.463 0.000 0.996 62 V HN 0.926 nan 8.190 nan 0.000 0.426 63 D N 4.524 124.698 120.400 -0.375 0.000 2.280 63 D HA 0.385 5.025 4.640 0.000 0.000 0.236 63 D C -0.724 175.379 176.300 -0.328 0.000 1.082 63 D CA -0.138 53.704 54.000 -0.262 0.000 0.834 63 D CB 1.853 42.586 40.800 -0.112 0.000 1.100 63 D HN 0.293 nan 8.370 nan 0.000 0.486 64 F N 1.547 121.484 119.950 -0.020 0.000 2.404 64 F HA 0.067 4.594 4.527 0.000 0.000 0.359 64 F C 1.801 177.586 175.800 -0.025 0.000 1.134 64 F CA -0.468 57.516 58.000 -0.026 0.000 1.160 64 F CB 0.932 39.920 39.000 -0.020 0.000 1.186 64 F HN 0.035 nan 8.300 nan 0.000 0.526 65 K N 0.379 120.838 120.400 0.099 0.000 2.305 65 K HA 0.119 4.439 4.320 0.000 0.000 0.199 65 K C 0.665 177.298 176.600 0.055 0.000 1.047 65 K CA 0.769 57.085 56.287 0.048 0.000 0.976 65 K CB -0.039 32.462 32.500 0.002 0.000 0.765 65 K HN 0.733 nan 8.250 nan 0.000 0.474 66 S N -0.960 114.784 115.700 0.075 0.000 2.615 66 S HA 0.539 5.009 4.470 0.000 0.000 0.269 66 S C -0.414 174.213 174.600 0.044 0.000 1.161 66 S CA -0.605 57.623 58.200 0.046 0.000 0.817 66 S CB 1.689 64.905 63.200 0.027 0.000 1.131 66 S HN 0.283 nan 8.310 nan 0.000 0.467 67 S N 0.496 116.199 115.700 0.005 0.000 2.730 67 S HA 0.931 5.401 4.470 0.000 0.000 0.284 67 S C -0.075 174.513 174.600 -0.020 0.000 1.153 67 S CA -0.517 57.664 58.200 -0.032 0.000 0.995 67 S CB 1.082 64.247 63.200 -0.058 0.000 1.058 67 S HN 1.770 nan 8.310 nan 0.000 0.552 68 A N 0.612 123.408 122.820 -0.041 0.000 2.435 68 A HA 0.797 5.117 4.320 0.000 0.000 0.304 68 A C -0.256 177.295 177.584 -0.055 0.000 1.064 68 A CA -0.808 51.214 52.037 -0.026 0.000 0.727 68 A CB 1.374 20.376 19.000 0.004 0.000 1.284 68 A HN 0.794 nan 8.150 nan 0.000 0.415 69 T N 0.407 114.935 114.554 -0.043 0.000 2.932 69 T HA 0.513 4.863 4.350 0.000 0.000 0.289 69 T C 0.124 174.800 174.700 -0.041 0.000 1.039 69 T CA -0.460 61.606 62.100 -0.058 0.000 1.024 69 T CB 1.624 70.462 68.868 -0.051 0.000 1.090 69 T HN 1.118 nan 8.240 nan 0.000 0.496 70 V N 1.447 121.331 119.914 -0.049 0.000 2.788 70 V HA 0.464 4.584 4.120 0.000 0.000 0.307 70 V C 0.829 176.910 176.094 -0.022 0.000 1.069 70 V CA 0.215 62.497 62.300 -0.030 0.000 1.173 70 V CB 0.612 32.414 31.823 -0.035 0.000 0.925 70 V HN 1.044 nan 8.190 nan 0.000 0.492 71 G N 5.311 114.104 108.800 -0.012 0.000 3.286 71 G HA2 0.299 4.259 3.960 0.000 0.000 0.303 71 G HA3 0.299 4.259 3.960 0.000 0.000 0.303 71 G C -0.231 174.667 174.900 -0.004 0.000 0.974 71 G CA -0.485 44.611 45.100 -0.005 0.000 1.635 71 G HN 0.826 nan 8.290 nan 0.000 0.535 72 D N 0.980 121.378 120.400 -0.003 0.000 2.364 72 D HA 0.326 4.966 4.640 0.000 0.000 0.236 72 D C 0.761 177.064 176.300 0.005 0.000 1.221 72 D CA 0.501 54.502 54.000 0.003 0.000 0.891 72 D CB 1.060 41.864 40.800 0.007 0.000 1.190 72 D HN 0.460 nan 8.370 nan 0.000 0.449 73 A N 0.979 123.803 122.820 0.007 0.000 2.301 73 A HA 0.458 4.778 4.320 0.000 0.000 0.312 73 A C -0.644 176.951 177.584 0.018 0.000 1.182 73 A CA -0.497 51.542 52.037 0.003 0.000 0.826 73 A CB 0.497 19.495 19.000 -0.003 0.000 1.134 73 A HN 0.394 nan 8.150 nan 0.000 0.501 74 L N 2.074 123.304 121.223 0.012 0.000 2.282 74 L HA 0.439 4.779 4.340 0.000 0.000 0.288 74 L C -0.180 176.698 176.870 0.013 0.000 1.033 74 L CA 0.290 55.150 54.840 0.034 0.000 0.807 74 L CB 1.165 43.258 42.059 0.056 0.000 1.209 74 L HN 0.768 nan 8.230 nan 0.000 0.423 75 E N 5.408 125.639 120.200 0.053 0.000 2.158 75 E HA 0.566 4.916 4.350 0.000 0.000 0.271 75 E C -1.418 175.227 176.600 0.075 0.000 0.911 75 E CA -0.643 55.784 56.400 0.047 0.000 0.767 75 E CB 1.934 31.662 29.700 0.047 0.000 1.120 75 E HN 0.356 nan 8.360 nan 0.000 0.405 76 L N 2.140 123.386 121.223 0.037 0.000 2.381 76 L HA 0.470 4.810 4.340 0.000 0.000 0.268 76 L C -0.381 176.509 176.870 0.034 0.000 0.997 76 L CA -0.529 54.330 54.840 0.032 0.000 0.818 76 L CB 1.977 44.042 42.059 0.011 0.000 1.310 76 L HN 0.518 nan 8.230 nan 0.000 0.416 77 E N 0.744 120.962 120.200 0.031 0.000 2.272 77 E HA 0.761 5.111 4.350 0.000 0.000 0.269 77 E C -1.171 175.443 176.600 0.024 0.000 0.877 77 E CA -0.710 55.735 56.400 0.075 0.000 0.755 77 E CB 2.150 31.941 29.700 0.151 0.000 1.192 77 E HN 0.734 nan 8.360 nan 0.000 0.422 78 G N 2.947 111.797 108.800 0.083 0.000 2.620 78 G HA2 0.708 4.668 3.960 0.000 0.000 0.301 78 G HA3 0.708 4.668 3.960 0.000 0.000 0.301 78 G C -1.399 173.636 174.900 0.224 0.000 1.347 78 G CA -0.762 44.345 45.100 0.012 0.000 0.971 78 G HN 0.447 nan 8.290 nan 0.000 0.488 79 F N -0.525 119.477 119.950 0.086 0.000 2.678 79 F HA 0.667 5.194 4.527 0.000 0.000 0.308 79 F C -0.860 175.008 175.800 0.114 0.000 1.118 79 F CA -1.570 56.490 58.000 0.100 0.000 0.959 79 F CB 1.184 40.251 39.000 0.112 0.000 1.305 79 F HN 0.399 nan 8.300 nan 0.000 0.443 80 V N 1.866 121.955 119.914 0.293 0.000 2.508 80 V HA 0.226 4.346 4.120 0.000 0.000 0.281 80 V C 0.903 177.166 176.094 0.281 0.000 1.041 80 V CA 0.688 63.074 62.300 0.143 0.000 1.016 80 V CB 0.987 32.748 31.823 -0.104 0.000 0.984 80 V HN 1.094 nan 8.190 nan 0.000 0.478 81 T N 0.748 115.449 114.554 0.245 0.000 3.023 81 T HA 0.207 4.558 4.350 0.000 0.000 0.249 81 T C 0.350 175.251 174.700 0.335 0.000 1.050 81 T CA 0.353 62.650 62.100 0.327 0.000 1.088 81 T CB 0.031 69.075 68.868 0.293 0.000 0.946 81 T HN 0.752 nan 8.240 nan 0.000 0.480 82 H N 0.329 119.444 119.070 0.074 0.000 3.005 82 H HA 0.489 5.045 4.556 0.000 0.000 0.311 82 H C -1.513 173.796 175.328 -0.033 0.000 1.366 82 H CA -0.157 55.869 56.048 -0.038 0.000 1.210 82 H CB 1.627 31.250 29.762 -0.231 0.000 1.894 82 H HN 0.269 nan 8.280 nan 0.000 0.520 83 T N 0.848 115.184 114.554 -0.363 0.000 2.903 83 T HA 0.720 5.070 4.350 0.000 0.000 0.299 83 T C 0.178 174.779 174.700 -0.164 0.000 1.093 83 T CA -0.233 61.783 62.100 -0.139 0.000 1.002 83 T CB 1.944 70.790 68.868 -0.036 0.000 1.127 83 T HN 0.757 nan 8.240 nan 0.000 0.488 84 G N 0.438 109.225 108.800 -0.021 0.000 2.857 84 G HA2 0.424 4.384 3.960 0.000 0.000 0.217 84 G HA3 0.424 4.384 3.960 0.000 0.000 0.217 84 G C 0.620 175.525 174.900 0.008 0.000 1.357 84 G CA -0.740 44.360 45.100 -0.000 0.000 1.033 84 G HN 0.884 nan 8.290 nan 0.000 0.571 85 R N -1.325 119.185 120.500 0.017 0.000 2.070 85 R HA -0.067 4.273 4.340 0.000 0.000 0.233 85 R C 2.190 178.510 176.300 0.033 0.000 1.137 85 R CA 2.267 58.380 56.100 0.021 0.000 0.945 85 R CB -0.319 29.991 30.300 0.018 0.000 0.845 85 R HN 0.565 nan 8.270 nan 0.000 0.430 86 T N -2.825 111.750 114.554 0.035 0.000 3.043 86 T HA 0.204 4.554 4.350 0.000 0.000 0.272 86 T C 0.294 175.025 174.700 0.052 0.000 0.990 86 T CA -0.083 62.043 62.100 0.043 0.000 0.897 86 T CB 0.424 69.312 68.868 0.034 0.000 1.111 86 T HN 0.229 nan 8.240 nan 0.000 0.529 90 V N 4.205 124.195 119.914 0.127 0.000 2.487 90 V HA 0.361 4.481 4.120 0.000 0.000 0.298 90 V C -0.877 175.235 176.094 0.029 0.000 1.028 90 V CA -0.780 61.557 62.300 0.060 0.000 0.860 90 V CB 1.358 33.192 31.823 0.019 0.000 0.991 90 V HN 0.639 nan 8.190 nan 0.000 0.427 91 Y N 5.095 125.197 120.300 -0.330 0.000 2.326 91 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 91 Y C -0.491 175.059 175.900 -0.583 0.000 1.023 91 Y CA -0.580 57.132 58.100 -0.646 0.000 1.143 91 Y CB 1.553 39.496 38.460 -0.861 0.000 1.183 91 Y HN 0.399 nan 8.280 nan 0.000 0.485 92 V N 7.659 126.965 119.914 -1.013 0.000 2.540 92 V HA 0.546 4.666 4.120 0.000 0.000 0.302 92 V C -0.708 174.850 176.094 -0.893 0.000 1.035 92 V CA -1.038 60.821 62.300 -0.736 0.000 0.873 92 V CB 1.783 33.383 31.823 -0.370 0.000 0.992 92 V HN 0.747 nan 8.190 nan 0.000 0.428 93 R N 2.912 123.054 120.500 -0.597 0.000 2.480 93 R HA 0.799 5.139 4.340 0.000 0.000 0.306 93 R C -1.765 174.452 176.300 -0.139 0.000 0.958 93 R CA -0.374 55.502 56.100 -0.373 0.000 0.861 93 R CB 1.992 32.184 30.300 -0.180 0.000 1.171 93 R HN 0.566 nan 8.270 nan 0.000 0.445 94 V N 4.117 123.937 119.914 -0.156 0.000 2.495 94 V HA 0.422 4.542 4.120 0.000 0.000 0.298 94 V C -0.819 175.185 176.094 -0.150 0.000 1.031 94 V CA -0.855 61.415 62.300 -0.050 0.000 0.871 94 V CB 1.625 33.436 31.823 -0.020 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.432 95 H N 1.054 120.130 119.070 0.010 0.000 2.679 95 H HA 0.714 5.270 4.556 0.000 0.000 0.367 95 H C 0.027 175.368 175.328 0.023 0.000 1.162 95 H CA -0.447 55.612 56.048 0.018 0.000 1.181 95 H CB 1.921 31.691 29.762 0.014 0.000 1.693 95 H HN 0.735 nan 8.280 nan 0.000 0.538 96 S N 1.747 117.532 115.700 0.141 0.000 2.509 96 S HA 0.442 4.912 4.470 0.000 0.000 0.297 96 S C -0.398 174.252 174.600 0.084 0.000 1.118 96 S CA -0.861 57.393 58.200 0.089 0.000 1.074 96 S CB 1.212 64.445 63.200 0.055 0.000 1.038 96 S HN 0.627 nan 8.310 nan 0.000 0.498 97 N N 2.237 120.968 118.700 0.052 0.000 2.504 97 N HA 0.256 4.996 4.740 0.000 0.000 0.280 97 N C -1.658 173.863 175.510 0.018 0.000 1.052 97 N CA -0.359 52.711 53.050 0.033 0.000 0.887 97 N CB 1.454 39.953 38.487 0.020 0.000 1.323 97 N HN 0.791 nan 8.380 nan 0.000 0.509 98 N N 4.760 123.469 118.700 0.015 0.000 2.402 98 N HA 0.128 4.868 4.740 0.000 0.000 0.252 98 N C 0.935 176.447 175.510 0.003 0.000 1.118 98 N CA -0.082 52.972 53.050 0.006 0.000 0.945 98 N CB 0.568 39.057 38.487 0.004 0.000 1.147 98 N HN 0.615 nan 8.380 nan 0.000 0.495 99 L N 2.795 124.018 121.223 0.000 0.000 2.313 99 L HA -0.093 4.247 4.340 0.000 0.000 0.214 99 L C 1.563 178.431 176.870 -0.003 0.000 1.119 99 L CA 0.370 55.209 54.840 -0.002 0.000 0.809 99 L CB -0.068 41.988 42.059 -0.004 0.000 0.933 99 L HN 0.437 nan 8.230 nan 0.000 0.449 100 L N -0.308 120.913 121.223 -0.003 0.000 2.072 100 L HA -0.119 4.221 4.340 0.000 0.000 0.205 100 L C 2.729 179.598 176.870 -0.002 0.000 1.079 100 L CA 2.237 57.075 54.840 -0.003 0.000 0.752 100 L CB -1.011 41.046 42.059 -0.004 0.000 0.906 100 L HN 0.367 nan 8.230 nan 0.000 0.436 101 T N -4.858 109.695 114.554 -0.001 0.000 3.057 101 T HA 0.289 4.639 4.350 0.000 0.000 0.254 101 T C 1.580 176.280 174.700 0.001 0.000 1.094 101 T CA 0.514 62.614 62.100 -0.000 0.000 1.088 101 T CB 0.241 69.109 68.868 0.001 0.000 0.934 101 T HN 0.383 nan 8.240 nan 0.000 0.497 102 G N 0.866 109.667 108.800 0.001 0.000 2.179 102 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 102 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 102 G C -0.024 174.880 174.900 0.006 0.000 0.977 102 G CA 0.396 45.497 45.100 0.002 0.000 0.641 102 G HN 0.888 nan 8.290 nan 0.000 0.533 103 E N 0.313 120.518 120.200 0.009 0.000 2.351 103 E HA 0.506 4.856 4.350 0.000 0.000 0.266 103 E C 0.376 176.991 176.600 0.025 0.000 1.031 103 E CA 0.102 56.511 56.400 0.016 0.000 0.911 103 E CB 0.533 30.241 29.700 0.014 0.000 0.986 103 E HN 0.639 nan 8.360 nan 0.000 0.446 104 R N 2.459 122.981 120.500 0.036 0.000 2.534 104 R HA 0.501 4.841 4.340 0.000 0.000 0.301 104 R C -0.889 175.470 176.300 0.099 0.000 0.961 104 R CA -0.154 55.983 56.100 0.061 0.000 0.871 104 R CB 1.795 32.117 30.300 0.036 0.000 1.170 104 R HN 0.726 nan 8.270 nan 0.000 0.446 105 T N 1.752 116.384 114.554 0.129 0.000 2.912 105 T HA 0.303 4.653 4.350 0.000 0.000 0.299 105 T C -0.765 173.990 174.700 0.092 0.000 1.052 105 T CA -0.904 61.261 62.100 0.110 0.000 0.996 105 T CB 1.413 70.313 68.868 0.054 0.000 1.070 105 T HN 0.395 nan 8.240 nan 0.000 0.465 106 L N 3.343 124.565 121.223 -0.001 0.000 2.462 106 L HA 0.367 4.708 4.340 0.000 0.000 0.272 106 L C 1.190 177.975 176.870 -0.142 0.000 1.166 106 L CA 0.948 55.626 54.840 -0.270 0.000 0.880 106 L CB 0.342 42.271 42.059 -0.216 0.000 1.142 106 L HN 0.997 nan 8.230 nan 0.000 0.473 107 T N 1.985 116.444 114.554 -0.159 0.000 2.925 107 T HA 0.140 4.490 4.350 0.000 0.000 0.245 107 T C 0.522 175.203 174.700 -0.033 0.000 1.025 107 T CA 0.919 63.006 62.100 -0.022 0.000 1.149 107 T CB 0.078 68.970 68.868 0.040 0.000 0.866 107 T HN 0.707 nan 8.240 nan 0.000 0.437 108 T N 0.824 115.303 114.554 -0.126 0.000 2.749 108 T HA 0.445 4.795 4.350 0.000 0.000 0.310 108 T C -2.412 172.145 174.700 -0.238 0.000 1.496 108 T CA -0.919 61.069 62.100 -0.186 0.000 1.006 108 T CB 1.711 70.415 68.868 -0.274 0.000 1.457 108 T HN 0.382 nan 8.240 nan 0.000 0.497 109 E N 0.721 120.771 120.200 -0.250 0.000 2.331 109 E HA 0.757 5.107 4.350 0.000 0.000 0.275 109 E C -1.141 175.257 176.600 -0.337 0.000 0.895 109 E CA -1.000 55.195 56.400 -0.342 0.000 0.753 109 E CB 2.242 31.818 29.700 -0.207 0.000 1.216 109 E HN 0.472 nan 8.360 nan 0.000 0.434 110 S N 1.282 116.681 115.700 -0.502 0.000 2.636 110 S HA 0.681 5.151 4.470 0.000 0.000 0.268 110 S C -2.009 172.290 174.600 -0.503 0.000 1.159 110 S CA -0.725 57.264 58.200 -0.352 0.000 0.815 110 S CB 0.883 63.967 63.200 -0.192 0.000 1.130 110 S HN 0.433 nan 8.310 nan 0.000 0.471 111 F N 1.304 121.232 119.950 -0.037 0.000 2.532 111 F HA 0.736 5.263 4.527 0.000 0.000 0.321 111 F C -0.658 175.120 175.800 -0.036 0.000 1.089 111 F CA -0.624 57.367 58.000 -0.014 0.000 0.926 111 F CB 1.674 40.683 39.000 0.014 0.000 1.168 111 F HN 0.322 nan 8.300 nan 0.000 0.459 112 L N 1.382 122.692 121.223 0.146 0.000 2.323 112 L HA 0.746 5.086 4.340 0.000 0.000 0.265 112 L C 0.072 176.993 176.870 0.086 0.000 1.012 112 L CA -0.412 54.477 54.840 0.081 0.000 0.820 112 L CB 2.160 44.238 42.059 0.031 0.000 1.334 112 L HN 0.557 nan 8.230 nan 0.000 0.427 116 A N 4.017 126.870 122.820 0.054 0.000 2.440 116 A HA 0.792 5.112 4.320 0.000 0.000 0.251 116 A C -0.033 177.574 177.584 0.039 0.000 1.089 116 A CA 0.139 52.208 52.037 0.052 0.000 0.779 116 A CB 0.769 19.807 19.000 0.063 0.000 1.022 116 A HN 1.918 nan 8.150 nan 0.000 0.492 117 V N 0.864 120.798 119.914 0.033 0.000 2.823 117 V HA 0.697 4.817 4.120 0.000 0.000 0.312 117 V C -0.380 175.728 176.094 0.023 0.000 1.072 117 V CA -0.817 61.499 62.300 0.026 0.000 0.937 117 V CB 1.694 33.531 31.823 0.023 0.000 1.013 117 V HN 0.969 nan 8.190 nan 0.000 0.430 118 D N 2.616 123.028 120.400 0.020 0.000 2.414 118 D HA 0.406 5.047 4.640 0.000 0.000 0.259 118 D C 1.271 177.580 176.300 0.015 0.000 1.269 118 D CA 0.487 54.498 54.000 0.017 0.000 1.028 118 D CB 0.512 41.322 40.800 0.016 0.000 1.093 118 D HN 0.817 nan 8.370 nan 0.000 0.545 119 E N -0.806 119.402 120.200 0.013 0.000 2.204 119 E HA -0.125 4.226 4.350 0.000 0.000 0.195 119 E C 1.854 178.461 176.600 0.011 0.000 0.990 119 E CA 1.665 58.072 56.400 0.011 0.000 0.821 119 E CB -0.969 28.737 29.700 0.010 0.000 0.750 119 E HN 0.534 nan 8.360 nan 0.000 0.477 120 S N -1.905 113.801 115.700 0.011 0.000 2.593 120 S HA 0.412 4.882 4.470 0.000 0.000 0.217 120 S C 1.899 176.506 174.600 0.010 0.000 0.966 120 S CA 0.946 59.152 58.200 0.010 0.000 0.914 120 S CB 0.022 63.227 63.200 0.009 0.000 0.776 120 S HN 1.628 nan 8.310 nan 0.000 0.523 121 G N 1.165 109.972 108.800 0.012 0.000 2.159 121 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 121 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 121 G C -0.085 174.823 174.900 0.014 0.000 0.977 121 G CA 0.313 45.421 45.100 0.013 0.000 0.652 121 G HN 0.764 nan 8.290 nan 0.000 0.531 122 K N 1.149 121.557 120.400 0.014 0.000 2.249 122 K HA 0.511 4.831 4.320 0.000 0.000 0.280 122 K C -2.199 174.412 176.600 0.017 0.000 1.033 122 K CA -2.008 54.288 56.287 0.014 0.000 0.946 122 K CB 0.955 33.462 32.500 0.012 0.000 1.005 122 K HN -0.004 nan 8.250 nan 0.000 0.469 123 P HA -0.061 nan 4.420 nan 0.000 0.265 123 P C -1.445 175.869 177.300 0.023 0.000 1.187 123 P CA 0.287 63.401 63.100 0.022 0.000 0.766 123 P CB 0.507 32.220 31.700 0.021 0.000 0.820 124 K N 4.024 124.441 120.400 0.028 0.000 2.397 124 K HA 0.475 4.795 4.320 0.000 0.000 0.253 124 K C -2.788 173.832 176.600 0.034 0.000 0.932 124 K CA -2.513 53.791 56.287 0.028 0.000 0.795 124 K CB 1.378 33.896 32.500 0.030 0.000 1.159 124 K HN 0.172 nan 8.250 nan 0.000 0.424 125 P HA -0.070 nan 4.420 nan 0.000 0.266 125 P C -1.036 176.292 177.300 0.047 0.000 1.195 125 P CA -0.422 62.699 63.100 0.034 0.000 0.768 125 P CB 0.667 32.381 31.700 0.024 0.000 0.838 126 V N 0.805 120.757 119.914 0.064 0.000 2.864 126 V HA 0.742 4.862 4.120 0.000 0.000 0.314 126 V C -2.522 173.630 176.094 0.095 0.000 1.073 126 V CA -2.875 59.483 62.300 0.096 0.000 0.956 126 V CB 1.336 33.258 31.823 0.165 0.000 1.023 126 V HN 0.326 nan 8.190 nan 0.000 0.435 127 P HA 0.287 nan 4.420 nan 0.000 0.272 127 P C -0.590 176.845 177.300 0.224 0.000 1.230 127 P CA -0.164 62.966 63.100 0.051 0.000 0.788 127 P CB 0.412 32.071 31.700 -0.068 0.000 0.949 128 Q N -0.423 119.448 119.800 0.119 0.000 2.382 128 Q HA 0.400 4.740 4.340 0.000 0.000 0.229 128 Q C -0.411 175.747 176.000 0.263 0.000 1.006 128 Q CA -0.520 55.373 55.803 0.150 0.000 0.916 128 Q CB 0.777 29.550 28.738 0.059 0.000 1.235 128 Q HN 0.201 nan 8.270 nan 0.000 0.512 129 V N 0.683 120.724 119.914 0.211 0.000 2.581 129 V HA 0.236 4.356 4.120 0.000 0.000 0.303 129 V C -1.055 175.110 176.094 0.120 0.000 1.041 129 V CA -0.407 62.025 62.300 0.219 0.000 0.907 129 V CB 1.808 33.677 31.823 0.075 0.000 0.994 129 V HN 0.793 nan 8.190 nan 0.000 0.442 130 E N 7.962 128.212 120.200 0.082 0.000 2.101 130 E HA 0.468 4.818 4.350 0.000 0.000 0.260 130 E C -2.652 173.919 176.600 -0.048 0.000 0.897 130 E CA -2.122 54.259 56.400 -0.030 0.000 0.744 130 E CB 1.766 31.460 29.700 -0.010 0.000 1.140 130 E HN 0.503 nan 8.360 nan 0.000 0.419 131 P HA 0.080 nan 4.420 nan 0.000 0.275 131 P C -0.402 176.853 177.300 -0.075 0.000 1.227 131 P CA 0.135 63.189 63.100 -0.077 0.000 0.781 131 P CB 1.622 33.259 31.700 -0.105 0.000 0.906 132 Q N 0.143 119.912 119.800 -0.052 0.000 2.620 132 Q HA 0.058 4.398 4.340 0.000 0.000 0.232 132 Q C 0.906 176.879 176.000 -0.046 0.000 0.836 132 Q CA 0.406 56.180 55.803 -0.049 0.000 0.938 132 Q CB -0.051 28.662 28.738 -0.041 0.000 1.242 132 Q HN 0.619 nan 8.270 nan 0.000 0.624 133 T N -1.065 113.455 114.554 -0.056 0.000 2.667 133 T HA 0.181 4.531 4.350 0.000 0.000 0.305 133 T C 1.222 175.907 174.700 -0.024 0.000 1.022 133 T CA 0.447 62.519 62.100 -0.046 0.000 0.995 133 T CB 0.735 69.563 68.868 -0.066 0.000 1.026 133 T HN 0.304 nan 8.240 nan 0.000 0.527 134 E N -0.366 119.826 120.200 -0.014 0.000 2.158 134 E HA -0.044 4.306 4.350 0.000 0.000 0.191 134 E C 1.957 178.566 176.600 0.015 0.000 0.982 134 E CA 1.524 57.924 56.400 0.001 0.000 0.823 134 E CB -0.894 28.808 29.700 0.003 0.000 0.766 134 E HN 0.977 nan 8.360 nan 0.000 0.468 135 E N 0.442 120.650 120.200 0.014 0.000 2.047 135 E HA -0.223 4.127 4.350 0.000 0.000 0.191 135 E C 2.055 178.695 176.600 0.068 0.000 0.987 135 E CA 1.348 57.770 56.400 0.036 0.000 0.799 135 E CB -0.191 29.535 29.700 0.044 0.000 0.752 135 E HN 0.636 nan 8.360 nan 0.000 0.449 136 E N 0.963 121.191 120.200 0.047 0.000 2.058 136 E HA -0.195 4.155 4.350 0.000 0.000 0.194 136 E C 2.197 178.872 176.600 0.124 0.000 0.997 136 E CA 1.493 57.951 56.400 0.097 0.000 0.801 136 E CB -0.046 29.655 29.700 0.001 0.000 0.746 136 E HN 0.251 nan 8.360 nan 0.000 0.450 137 K N 0.331 120.767 120.400 0.061 0.000 2.063 137 K HA -0.170 4.150 4.320 0.000 0.000 0.208 137 K C 2.423 179.092 176.600 0.116 0.000 1.048 137 K CA 1.217 57.541 56.287 0.062 0.000 0.928 137 K CB -0.160 32.347 32.500 0.011 0.000 0.713 137 K HN -0.101 nan 8.250 nan 0.000 0.442 138 R N 1.252 121.802 120.500 0.083 0.000 2.081 138 R HA -0.024 4.316 4.340 0.000 0.000 0.235 138 R C 2.241 178.586 176.300 0.075 0.000 1.131 138 R CA 1.078 57.219 56.100 0.069 0.000 0.960 138 R CB -1.046 29.279 30.300 0.042 0.000 0.856 138 R HN 0.288 nan 8.270 nan 0.000 0.436 139 L N -0.736 120.548 121.223 0.101 0.000 2.083 139 L HA -0.052 4.288 4.340 0.000 0.000 0.209 139 L C 2.516 179.453 176.870 0.112 0.000 1.083 139 L CA 2.080 56.978 54.840 0.097 0.000 0.752 139 L CB -0.629 41.519 42.059 0.148 0.000 0.899 139 L HN 0.363 nan 8.230 nan 0.000 0.433 140 Y N 1.181 121.522 120.300 0.069 0.000 2.163 140 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 140 Y C 2.713 178.629 175.900 0.027 0.000 1.136 140 Y CA 2.084 60.250 58.100 0.109 0.000 1.147 140 Y CB -0.408 38.141 38.460 0.147 0.000 0.987 140 Y HN 0.228 nan 8.280 nan 0.000 0.509 141 E N -0.559 119.783 120.200 0.236 0.000 2.153 141 E HA -0.188 4.162 4.350 0.000 0.000 0.194 141 E C 1.838 178.401 176.600 -0.062 0.000 0.988 141 E CA 1.920 58.383 56.400 0.106 0.000 0.811 141 E CB -1.571 28.194 29.700 0.108 0.000 0.746 141 E HN 0.659 nan 8.360 nan 0.000 0.466 142 T N -3.145 111.353 114.554 -0.093 0.000 3.081 142 T HA 0.536 4.887 4.350 0.000 0.000 0.250 142 T C 2.197 176.728 174.700 -0.281 0.000 1.100 142 T CA 0.812 62.818 62.100 -0.156 0.000 1.038 142 T CB 0.511 69.309 68.868 -0.117 0.000 0.962 142 T HN 0.481 nan 8.240 nan 0.000 0.516 143 A N 2.973 125.554 122.820 -0.398 0.000 1.902 143 A HA 0.134 4.454 4.320 0.000 0.000 0.217 143 A C 0.213 177.468 177.584 -0.548 0.000 1.181 143 A CA 0.924 52.627 52.037 -0.556 0.000 0.623 143 A CB -1.551 16.994 19.000 -0.758 0.000 0.818 143 A HN 0.428 nan 8.150 nan 0.000 0.443 144 P HA -0.173 nan 4.420 nan 0.000 0.216 144 P C 1.705 178.871 177.300 -0.223 0.000 1.150 144 P CA 2.000 64.894 63.100 -0.344 0.000 0.843 144 P CB -0.083 31.466 31.700 -0.251 0.000 0.787 145 A N -0.230 122.464 122.820 -0.209 0.000 1.898 145 A HA -0.195 4.125 4.320 0.000 0.000 0.216 145 A C 2.249 179.732 177.584 -0.169 0.000 1.181 145 A CA 1.391 53.333 52.037 -0.157 0.000 0.620 145 A CB -1.002 17.917 19.000 -0.136 0.000 0.819 145 A HN 0.061 nan 8.150 nan 0.000 0.442 146 R N -0.491 119.869 120.500 -0.233 0.000 2.096 146 R HA -0.134 4.206 4.340 0.000 0.000 0.235 146 R C 2.315 178.504 176.300 -0.186 0.000 1.127 146 R CA 1.604 57.558 56.100 -0.243 0.000 0.968 146 R CB -0.262 29.798 30.300 -0.400 0.000 0.861 146 R HN 0.612 nan 8.270 nan 0.000 0.440 147 K N 1.004 121.292 120.400 -0.187 0.000 2.097 147 K HA -0.183 4.137 4.320 0.000 0.000 0.206 147 K C 2.349 178.895 176.600 -0.090 0.000 1.049 147 K CA 1.777 57.989 56.287 -0.125 0.000 0.933 147 K CB 0.061 32.494 32.500 -0.112 0.000 0.717 147 K HN 0.234 nan 8.250 nan 0.000 0.442 148 E N 1.267 121.410 120.200 -0.095 0.000 2.106 148 E HA -0.194 4.156 4.350 0.000 0.000 0.192 148 E C 1.599 178.164 176.600 -0.059 0.000 0.984 148 E CA 1.654 58.013 56.400 -0.068 0.000 0.806 148 E CB -0.825 28.835 29.700 -0.067 0.000 0.750 148 E HN 0.463 nan 8.360 nan 0.000 0.458 149 N N 0.050 118.708 118.700 -0.070 0.000 2.188 149 N HA -0.068 4.672 4.740 0.000 0.000 0.184 149 N C 1.919 177.401 175.510 -0.047 0.000 1.018 149 N CA 1.220 54.236 53.050 -0.057 0.000 0.858 149 N CB -0.246 38.202 38.487 -0.065 0.000 0.989 149 N HN 0.463 nan 8.380 nan 0.000 0.426 150 R N 1.076 121.544 120.500 -0.053 0.000 2.081 150 R HA -0.056 4.284 4.340 0.000 0.000 0.235 150 R C 2.583 178.866 176.300 -0.028 0.000 1.131 150 R CA 1.891 57.968 56.100 -0.037 0.000 0.960 150 R CB -0.405 29.872 30.300 -0.039 0.000 0.856 150 R HN 0.312 nan 8.270 nan 0.000 0.436 151 K N 1.421 121.802 120.400 -0.031 0.000 2.032 151 K HA -0.192 4.128 4.320 0.000 0.000 0.209 151 K C 2.347 178.935 176.600 -0.020 0.000 1.048 151 K CA 2.204 58.477 56.287 -0.023 0.000 0.927 151 K CB -1.225 31.260 32.500 -0.025 0.000 0.712 151 K HN 0.411 nan 8.250 nan 0.000 0.441 152 K N 0.316 120.702 120.400 -0.024 0.000 2.026 152 K HA 0.072 4.392 4.320 0.000 0.000 0.208 152 K C 2.205 178.795 176.600 -0.016 0.000 1.048 152 K CA 1.794 58.068 56.287 -0.020 0.000 0.929 152 K CB -1.331 31.155 32.500 -0.023 0.000 0.713 152 K HN 0.958 nan 8.250 nan 0.000 0.439 153 R N 0.000 120.489 120.500 -0.018 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 153 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535