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 3hln_1_I DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQPXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.297 176.300 -0.005 0.000 2.045 18 D CA 0.000 54.008 54.000 0.013 0.000 0.868 18 D CB 0.000 40.827 40.800 0.045 0.000 0.688 19 I N 3.513 124.029 120.570 -0.089 0.000 2.208 19 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 19 I C 1.475 177.527 176.117 -0.108 0.000 1.097 19 I CA 1.710 62.909 61.300 -0.169 0.000 1.363 19 I CB -0.189 37.597 38.000 -0.357 0.000 1.051 19 I HN 0.483 nan 8.210 nan 0.000 0.413 20 Y N 0.040 120.373 120.300 0.056 0.000 2.242 20 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 20 Y C 2.775 178.733 175.900 0.098 0.000 1.137 20 Y CA 1.469 59.636 58.100 0.112 0.000 1.181 20 Y CB -1.047 37.477 38.460 0.106 0.000 0.989 20 Y HN 0.121 nan 8.280 nan 0.000 0.527 21 S N -0.227 115.591 115.700 0.197 0.000 2.368 21 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 21 S C 2.065 176.729 174.600 0.107 0.000 1.030 21 S CA 1.437 59.706 58.200 0.116 0.000 0.999 21 S CB -0.282 62.956 63.200 0.064 0.000 0.844 21 S HN 0.263 nan 8.310 nan 0.000 0.459 22 R N 1.668 122.218 120.500 0.084 0.000 2.081 22 R HA 0.084 4.423 4.340 -0.001 0.000 0.235 22 R C 1.977 178.333 176.300 0.093 0.000 1.131 22 R CA 1.381 57.523 56.100 0.070 0.000 0.960 22 R CB -1.038 29.282 30.300 0.034 0.000 0.856 22 R HN 0.418 nan 8.270 nan 0.000 0.436 23 L N 0.051 121.345 121.223 0.118 0.000 2.141 23 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 23 L C 2.103 179.070 176.870 0.161 0.000 1.094 23 L CA 0.529 55.457 54.840 0.148 0.000 0.763 23 L CB -0.470 41.724 42.059 0.226 0.000 0.908 23 L HN 0.216 nan 8.230 nan 0.000 0.437 24 L N 0.099 121.429 121.223 0.179 0.000 2.187 24 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 24 L C 2.342 179.323 176.870 0.185 0.000 1.100 24 L CA 1.730 56.681 54.840 0.185 0.000 0.765 24 L CB -0.532 41.639 42.059 0.186 0.000 0.904 24 L HN 0.123 nan 8.230 nan 0.000 0.437 25 K N -0.339 120.156 120.400 0.158 0.000 2.280 25 K HA -0.130 4.190 4.320 -0.001 0.000 0.202 25 K C 0.871 177.539 176.600 0.113 0.000 1.047 25 K CA 1.362 57.730 56.287 0.136 0.000 0.942 25 K CB -0.065 32.499 32.500 0.106 0.000 0.739 25 K HN 0.489 nan 8.250 nan 0.000 0.457 26 E N 0.576 120.848 120.200 0.121 0.000 2.496 26 E HA 0.126 4.475 4.350 -0.001 0.000 0.202 26 E C -0.744 175.967 176.600 0.185 0.000 1.021 26 E CA -0.211 56.266 56.400 0.128 0.000 1.015 26 E CB 0.324 30.085 29.700 0.101 0.000 1.102 26 E HN 0.125 nan 8.360 nan 0.000 0.452 27 R N -0.748 119.848 120.500 0.159 0.000 3.641 27 R HA -0.156 4.183 4.340 -0.001 0.000 0.286 27 R C -0.619 175.794 176.300 0.188 0.000 1.153 27 R CA 0.319 56.503 56.100 0.140 0.000 0.775 27 R CB -2.426 27.920 30.300 0.076 0.000 1.215 27 R HN 0.010 nan 8.270 nan 0.000 0.474 28 V N 2.122 122.142 119.914 0.177 0.000 2.398 28 V HA 0.516 4.635 4.120 -0.001 0.000 0.286 28 V C 0.602 176.693 176.094 -0.005 0.000 1.026 28 V CA -0.402 61.968 62.300 0.116 0.000 0.868 28 V CB 1.779 33.657 31.823 0.092 0.000 0.982 28 V HN 0.157 nan 8.190 nan 0.000 0.443 29 I N 4.404 124.925 120.570 -0.082 0.000 2.608 29 I HA 0.525 4.694 4.170 -0.001 0.000 0.295 29 I C -1.196 174.817 176.117 -0.174 0.000 1.049 29 I CA -0.498 60.770 61.300 -0.052 0.000 1.063 29 I CB 2.349 40.366 38.000 0.029 0.000 1.248 29 I HN 0.378 nan 8.210 nan 0.000 0.424 30 F N 5.532 125.572 119.950 0.149 0.000 2.426 30 F HA 0.361 4.888 4.527 -0.001 0.000 0.348 30 F C -0.268 175.576 175.800 0.073 0.000 1.124 30 F CA -0.697 57.387 58.000 0.141 0.000 1.008 30 F CB 1.511 40.576 39.000 0.108 0.000 1.139 30 F HN 0.147 nan 8.300 nan 0.000 0.452 31 L N 4.246 125.630 121.223 0.269 0.000 2.260 31 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 31 L C -0.595 176.388 176.870 0.188 0.000 1.057 31 L CA 0.359 55.306 54.840 0.179 0.000 0.811 31 L CB 0.238 42.382 42.059 0.142 0.000 1.184 31 L HN 0.598 nan 8.230 nan 0.000 0.429 32 T N 3.867 118.498 114.554 0.128 0.000 2.971 32 T HA 0.722 5.071 4.350 -0.001 0.000 0.304 32 T C 0.006 174.745 174.700 0.064 0.000 1.038 32 T CA 0.156 62.315 62.100 0.099 0.000 1.007 32 T CB 1.646 70.555 68.868 0.068 0.000 1.055 32 T HN 1.135 nan 8.240 nan 0.000 0.451 33 G N 2.861 111.700 108.800 0.064 0.000 2.584 33 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.229 33 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.229 33 G C -0.895 174.034 174.900 0.049 0.000 1.320 33 G CA -0.882 44.248 45.100 0.049 0.000 0.891 33 G HN 0.716 nan 8.290 nan 0.000 0.573 34 Q N -0.288 119.535 119.800 0.039 0.000 2.286 34 Q HA 0.304 4.644 4.340 -0.001 0.000 0.290 34 Q C 0.688 176.707 176.000 0.033 0.000 1.049 34 Q CA 0.047 55.870 55.803 0.033 0.000 0.923 34 Q CB 1.015 29.768 28.738 0.024 0.000 1.183 34 Q HN 0.679 nan 8.270 nan 0.000 0.383 35 V N 4.576 124.509 119.914 0.032 0.000 2.387 35 V HA 0.010 4.130 4.120 -0.001 0.000 0.260 35 V C 0.332 176.432 176.094 0.010 0.000 1.054 35 V CA 0.058 62.376 62.300 0.030 0.000 0.967 35 V CB 0.024 31.869 31.823 0.037 0.000 1.036 35 V HN 0.727 nan 8.190 nan 0.000 0.481 36 E N 2.349 122.552 120.200 0.005 0.000 2.431 36 E HA 0.490 4.840 4.350 -0.001 0.000 0.268 36 E C 0.136 176.712 176.600 -0.040 0.000 0.953 36 E CA -0.839 55.546 56.400 -0.025 0.000 0.810 36 E CB 0.584 30.266 29.700 -0.030 0.000 1.369 36 E HN 0.139 nan 8.360 nan 0.000 0.440 37 D N -0.210 120.124 120.400 -0.110 0.000 2.108 37 D HA -0.182 4.458 4.640 -0.001 0.000 0.190 37 D C 1.557 177.815 176.300 -0.070 0.000 0.995 37 D CA 2.012 55.925 54.000 -0.146 0.000 0.834 37 D CB -0.461 40.151 40.800 -0.314 0.000 0.967 37 D HN 0.595 nan 8.370 nan 0.000 0.446 38 H N -0.726 118.349 119.070 0.009 0.000 2.423 38 H HA -0.060 4.496 4.556 -0.001 0.000 0.297 38 H C 2.106 177.438 175.328 0.006 0.000 1.075 38 H CA 1.286 57.338 56.048 0.006 0.000 1.342 38 H CB -0.020 29.743 29.762 0.003 0.000 1.395 38 H HN 0.209 nan 8.280 nan 0.000 0.530 39 M N -0.333 119.333 119.600 0.111 0.000 2.288 39 M HA 0.181 4.661 4.480 -0.001 0.000 0.266 39 M C 2.324 178.658 176.300 0.057 0.000 1.072 39 M CA 1.664 57.003 55.300 0.065 0.000 1.132 39 M CB -0.030 32.598 32.600 0.046 0.000 1.386 39 M HN 0.087 nan 8.290 nan 0.000 0.432 40 A N 0.747 123.600 122.820 0.054 0.000 1.897 40 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 40 A C 2.182 179.801 177.584 0.058 0.000 1.181 40 A CA 1.761 53.830 52.037 0.054 0.000 0.620 40 A CB -1.110 17.916 19.000 0.044 0.000 0.821 40 A HN 0.617 nan 8.150 nan 0.000 0.443 41 N N 0.006 118.745 118.700 0.065 0.000 2.104 41 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 41 N C 1.500 177.048 175.510 0.063 0.000 1.024 41 N CA 1.570 54.663 53.050 0.071 0.000 0.853 41 N CB -0.467 38.082 38.487 0.103 0.000 1.008 41 N HN 0.288 nan 8.380 nan 0.000 0.424 42 L N 0.583 121.842 121.223 0.059 0.000 2.083 42 L HA 0.048 4.387 4.340 -0.001 0.000 0.209 42 L C 2.051 178.946 176.870 0.042 0.000 1.083 42 L CA 1.256 56.119 54.840 0.038 0.000 0.752 42 L CB -0.469 41.604 42.059 0.023 0.000 0.899 42 L HN 0.256 nan 8.230 nan 0.000 0.433 43 I N -2.051 118.550 120.570 0.051 0.000 2.315 43 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 43 I C 2.211 178.366 176.117 0.063 0.000 1.117 43 I CA 0.764 62.099 61.300 0.058 0.000 1.404 43 I CB -0.211 37.826 38.000 0.062 0.000 1.071 43 I HN 0.027 nan 8.210 nan 0.000 0.419 44 V N 0.885 120.837 119.914 0.064 0.000 2.453 44 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 44 V C 2.682 178.823 176.094 0.079 0.000 1.048 44 V CA 1.779 64.121 62.300 0.069 0.000 1.049 44 V CB -0.851 31.010 31.823 0.063 0.000 0.672 44 V HN 0.468 nan 8.190 nan 0.000 0.457 45 A N -0.727 122.137 122.820 0.072 0.000 1.933 45 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 45 A C 2.182 179.833 177.584 0.112 0.000 1.175 45 A CA 1.930 54.014 52.037 0.079 0.000 0.628 45 A CB -0.418 18.611 19.000 0.048 0.000 0.814 45 A HN 0.620 nan 8.150 nan 0.000 0.444 46 Q N -1.020 118.839 119.800 0.097 0.000 2.046 46 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 46 Q C 2.250 178.356 176.000 0.178 0.000 0.975 46 Q CA 1.670 57.557 55.803 0.140 0.000 0.836 46 Q CB -0.268 28.530 28.738 0.099 0.000 0.896 46 Q HN 0.697 nan 8.270 nan 0.000 0.428 47 M N 0.224 119.891 119.600 0.112 0.000 2.159 47 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 47 M C 2.115 178.465 176.300 0.083 0.000 1.063 47 M CA 1.327 56.673 55.300 0.078 0.000 1.110 47 M CB -0.226 32.405 32.600 0.052 0.000 1.374 47 M HN 0.244 nan 8.290 nan 0.000 0.411 48 L N -1.122 120.170 121.223 0.114 0.000 2.093 48 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 48 L C 2.470 179.412 176.870 0.120 0.000 1.085 48 L CA 1.010 55.917 54.840 0.112 0.000 0.755 48 L CB -0.611 41.523 42.059 0.125 0.000 0.904 48 L HN 0.211 nan 8.230 nan 0.000 0.435 49 F N 0.974 120.938 119.950 0.024 0.000 2.046 49 F HA -0.261 4.266 4.527 -0.001 0.000 0.297 49 F C 2.206 178.013 175.800 0.011 0.000 1.123 49 F CA 1.684 59.697 58.000 0.020 0.000 1.199 49 F CB -0.366 38.649 39.000 0.025 0.000 0.972 49 F HN -0.135 nan 8.300 nan 0.000 0.474 50 L N 0.089 121.275 121.223 -0.062 0.000 2.127 50 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 50 L C 2.544 179.299 176.870 -0.192 0.000 1.089 50 L CA 1.781 56.513 54.840 -0.181 0.000 0.757 50 L CB -0.857 41.195 42.059 -0.012 0.000 0.899 50 L HN 0.322 nan 8.230 nan 0.000 0.434 51 E N 0.501 120.627 120.200 -0.122 0.000 2.051 51 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 51 E C 2.238 178.752 176.600 -0.143 0.000 0.991 51 E CA 1.204 57.534 56.400 -0.117 0.000 0.799 51 E CB 0.010 29.663 29.700 -0.078 0.000 0.748 51 E HN 0.467 nan 8.360 nan 0.000 0.449 52 A N 1.048 123.773 122.820 -0.158 0.000 2.019 52 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 52 A C 1.905 179.354 177.584 -0.225 0.000 1.164 52 A CA 1.330 53.272 52.037 -0.158 0.000 0.644 52 A CB -0.269 18.662 19.000 -0.115 0.000 0.805 52 A HN 0.220 nan 8.150 nan 0.000 0.449 53 E N -0.417 119.569 120.200 -0.357 0.000 2.042 53 E HA -0.027 4.323 4.350 -0.001 0.000 0.189 53 E C 0.156 176.646 176.600 -0.184 0.000 0.974 53 E CA 0.575 56.785 56.400 -0.318 0.000 0.806 53 E CB -0.117 29.304 29.700 -0.464 0.000 0.769 53 E HN 0.493 nan 8.360 nan 0.000 0.451 54 N N 0.129 118.727 118.700 -0.170 0.000 2.577 54 N HA 0.151 4.891 4.740 -0.001 0.000 0.275 54 N C -2.454 172.989 175.510 -0.112 0.000 1.091 54 N CA -1.803 51.178 53.050 -0.115 0.000 0.843 54 N CB 1.739 40.172 38.487 -0.091 0.000 1.295 54 N HN -0.290 nan 8.380 nan 0.000 0.530 55 P HA -0.023 nan 4.420 nan 0.000 0.225 55 P C 0.549 177.789 177.300 -0.100 0.000 1.148 55 P CA 1.018 64.055 63.100 -0.105 0.000 0.779 55 P CB 0.750 32.393 31.700 -0.095 0.000 0.780 56 E N -0.791 119.358 120.200 -0.085 0.000 2.175 56 E HA 0.095 4.444 4.350 -0.001 0.000 0.195 56 E C 0.767 177.321 176.600 -0.077 0.000 0.934 56 E CA 0.359 56.714 56.400 -0.075 0.000 0.870 56 E CB -0.139 29.527 29.700 -0.056 0.000 0.838 56 E HN -0.028 nan 8.360 nan 0.000 0.474 57 K N 1.329 121.686 120.400 -0.072 0.000 2.295 57 K HA 0.037 4.356 4.320 -0.001 0.000 0.270 57 K C -0.687 175.838 176.600 -0.125 0.000 1.011 57 K CA -0.432 55.815 56.287 -0.067 0.000 0.953 57 K CB 0.480 32.959 32.500 -0.035 0.000 0.956 57 K HN -0.012 nan 8.250 nan 0.000 0.477 58 D N 2.564 122.867 120.400 -0.162 0.000 2.423 58 D HA 0.076 4.715 4.640 -0.001 0.000 0.238 58 D C 0.093 176.029 176.300 -0.607 0.000 1.142 58 D CA 0.375 54.167 54.000 -0.347 0.000 0.884 58 D CB 0.501 41.086 40.800 -0.358 0.000 1.199 58 D HN 0.327 nan 8.370 nan 0.000 0.438 59 I N 1.514 121.732 120.570 -0.586 0.000 2.460 59 I HA 0.220 4.390 4.170 -0.001 0.000 0.298 59 I C -0.680 175.029 176.117 -0.680 0.000 0.989 59 I CA -0.912 60.072 61.300 -0.526 0.000 1.173 59 I CB 0.956 38.821 38.000 -0.226 0.000 1.338 59 I HN 0.164 nan 8.210 nan 0.000 0.456 60 Y N 5.714 125.978 120.300 -0.061 0.000 2.388 60 Y HA 0.428 4.978 4.550 -0.001 0.000 0.328 60 Y C -0.419 175.377 175.900 -0.173 0.000 0.963 60 Y CA -0.816 57.200 58.100 -0.139 0.000 1.240 60 Y CB 1.219 39.587 38.460 -0.153 0.000 1.118 60 Y HN 0.339 nan 8.280 nan 0.000 0.484 61 L N 4.976 126.155 121.223 -0.073 0.000 2.259 61 L HA 0.440 4.779 4.340 -0.001 0.000 0.288 61 L C -1.267 175.549 176.870 -0.090 0.000 1.051 61 L CA -0.688 54.119 54.840 -0.054 0.000 0.824 61 L CB -0.303 41.744 42.059 -0.019 0.000 1.206 61 L HN 0.436 nan 8.230 nan 0.000 0.429 62 Y N 5.462 125.719 120.300 -0.072 0.000 2.335 62 Y HA 0.446 4.996 4.550 -0.001 0.000 0.331 62 Y C 0.252 176.249 175.900 0.161 0.000 1.094 62 Y CA 0.132 58.267 58.100 0.058 0.000 1.253 62 Y CB 0.872 39.386 38.460 0.089 0.000 1.203 62 Y HN 0.425 nan 8.280 nan 0.000 0.508 63 I N 3.464 124.204 120.570 0.283 0.000 2.436 63 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 63 I C -0.699 175.543 176.117 0.210 0.000 1.010 63 I CA -0.686 60.740 61.300 0.211 0.000 1.098 63 I CB 1.680 39.762 38.000 0.136 0.000 1.266 63 I HN 0.574 nan 8.210 nan 0.000 0.434 64 N N 4.111 122.922 118.700 0.184 0.000 2.710 64 N HA 0.258 4.998 4.740 -0.001 0.000 0.244 64 N C -1.705 173.874 175.510 0.114 0.000 1.321 64 N CA -0.147 52.990 53.050 0.145 0.000 0.758 64 N CB 1.201 39.773 38.487 0.142 0.000 1.284 64 N HN 0.503 nan 8.380 nan 0.000 0.530 65 S N 2.017 117.780 115.700 0.105 0.000 2.548 65 S HA 0.596 5.065 4.470 -0.001 0.000 0.276 65 S C -2.297 172.353 174.600 0.084 0.000 1.129 65 S CA -1.333 56.920 58.200 0.089 0.000 0.931 65 S CB 1.575 64.829 63.200 0.090 0.000 1.068 65 S HN 0.319 nan 8.310 nan 0.000 0.480 66 P HA 0.295 nan 4.420 nan 0.000 0.245 66 P C 0.783 178.133 177.300 0.083 0.000 1.206 66 P CA 0.803 63.952 63.100 0.081 0.000 0.781 66 P CB -0.038 31.705 31.700 0.072 0.000 0.994 67 G N -1.655 107.185 108.800 0.066 0.000 2.280 67 G HA2 0.369 4.329 3.960 -0.001 0.000 0.277 67 G HA3 0.369 4.329 3.960 -0.001 0.000 0.277 67 G C -0.443 174.474 174.900 0.027 0.000 1.288 67 G CA -0.161 44.965 45.100 0.043 0.000 1.075 67 G HN 0.523 nan 8.290 nan 0.000 0.480 68 G N -2.515 106.285 108.800 0.000 0.000 2.373 68 G HA2 0.522 4.482 3.960 -0.001 0.000 0.250 68 G HA3 0.522 4.482 3.960 -0.001 0.000 0.250 68 G C -0.572 174.309 174.900 -0.031 0.000 1.304 68 G CA 0.588 45.684 45.100 -0.007 0.000 0.948 68 G HN 1.808 nan 8.290 nan 0.000 0.474 69 V N 2.254 122.150 119.914 -0.030 0.000 2.740 69 V HA 0.162 4.282 4.120 -0.001 0.000 0.303 69 V C 1.748 177.810 176.094 -0.054 0.000 1.054 69 V CA -0.259 62.015 62.300 -0.044 0.000 1.106 69 V CB 1.146 32.945 31.823 -0.040 0.000 0.957 69 V HN 0.570 nan 8.190 nan 0.000 0.486 70 I N 3.841 124.365 120.570 -0.076 0.000 2.233 70 I HA -0.154 4.016 4.170 -0.001 0.000 0.243 70 I C 2.743 178.820 176.117 -0.067 0.000 1.093 70 I CA 2.139 63.376 61.300 -0.104 0.000 1.380 70 I CB -1.435 36.484 38.000 -0.135 0.000 1.067 70 I HN 0.956 nan 8.210 nan 0.000 0.413 71 T N 0.202 114.727 114.554 -0.049 0.000 2.699 71 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 71 T C 2.040 176.737 174.700 -0.006 0.000 1.036 71 T CA 1.616 63.700 62.100 -0.026 0.000 1.147 71 T CB -0.562 68.290 68.868 -0.027 0.000 0.862 71 T HN 0.281 nan 8.240 nan 0.000 0.446 72 A N 1.743 124.556 122.820 -0.011 0.000 1.873 72 A HA 0.290 4.610 4.320 -0.001 0.000 0.215 72 A C 2.820 180.428 177.584 0.039 0.000 1.186 72 A CA 1.648 53.688 52.037 0.005 0.000 0.616 72 A CB -1.629 17.366 19.000 -0.009 0.000 0.823 72 A HN 0.654 nan 8.150 nan 0.000 0.442 73 G N -0.899 107.925 108.800 0.039 0.000 2.442 73 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 73 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 73 G C 1.406 176.400 174.900 0.156 0.000 1.141 73 G CA 1.302 46.457 45.100 0.091 0.000 0.763 73 G HN 0.358 nan 8.290 nan 0.000 0.554 74 M N 1.898 121.566 119.600 0.113 0.000 2.492 74 M HA 0.019 4.499 4.480 -0.001 0.000 0.262 74 M C 2.753 179.165 176.300 0.187 0.000 1.090 74 M CA 1.198 56.607 55.300 0.182 0.000 1.110 74 M CB -0.635 32.017 32.600 0.087 0.000 1.407 74 M HN 0.397 nan 8.290 nan 0.000 0.470 75 S N 0.556 116.325 115.700 0.116 0.000 2.387 75 S HA -0.032 4.437 4.470 -0.001 0.000 0.226 75 S C 1.888 176.550 174.600 0.104 0.000 1.026 75 S CA 0.524 58.778 58.200 0.090 0.000 0.972 75 S CB -0.422 62.810 63.200 0.054 0.000 0.814 75 S HN 0.269 nan 8.310 nan 0.000 0.477 76 I N 1.202 121.844 120.570 0.120 0.000 2.142 76 I HA -0.116 4.054 4.170 -0.001 0.000 0.240 76 I C 2.388 178.586 176.117 0.135 0.000 1.078 76 I CA 1.360 62.729 61.300 0.115 0.000 1.343 76 I CB -1.809 36.263 38.000 0.120 0.000 1.046 76 I HN 0.277 nan 8.210 nan 0.000 0.405 77 Y N 2.418 122.770 120.300 0.086 0.000 2.053 77 Y HA -0.314 4.236 4.550 -0.001 0.000 0.277 77 Y C 2.386 178.328 175.900 0.069 0.000 1.159 77 Y CA 2.162 60.310 58.100 0.081 0.000 1.125 77 Y CB -0.408 38.167 38.460 0.192 0.000 0.969 77 Y HN 0.213 nan 8.280 nan 0.000 0.492 78 D N -1.191 119.254 120.400 0.075 0.000 2.183 78 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 78 D C 2.146 178.444 176.300 -0.003 0.000 0.969 78 D CA 1.700 55.690 54.000 -0.017 0.000 0.842 78 D CB -0.378 40.470 40.800 0.080 0.000 0.957 78 D HN 0.397 nan 8.370 nan 0.000 0.484 79 T N 0.783 115.357 114.554 0.034 0.000 2.746 79 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 79 T C 2.118 176.849 174.700 0.051 0.000 1.039 79 T CA 0.906 63.055 62.100 0.082 0.000 1.142 79 T CB -0.132 68.780 68.868 0.073 0.000 0.866 79 T HN 0.155 nan 8.240 nan 0.000 0.444 80 M N 0.782 120.360 119.600 -0.035 0.000 2.149 80 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 80 M C 2.499 178.730 176.300 -0.114 0.000 1.064 80 M CA 1.358 56.604 55.300 -0.089 0.000 1.102 80 M CB -0.258 32.257 32.600 -0.141 0.000 1.369 80 M HN 0.138 nan 8.290 nan 0.000 0.408 81 Q N -0.985 118.722 119.800 -0.154 0.000 2.187 81 Q HA -0.042 4.297 4.340 -0.001 0.000 0.199 81 Q C 1.841 177.841 176.000 0.000 0.000 0.957 81 Q CA 1.160 56.890 55.803 -0.122 0.000 0.857 81 Q CB -0.485 28.136 28.738 -0.196 0.000 0.929 81 Q HN 0.478 nan 8.270 nan 0.000 0.453 82 F N 2.529 122.420 119.950 -0.099 0.000 2.053 82 F HA 0.024 4.551 4.527 -0.000 0.000 0.292 82 F C 1.251 177.018 175.800 -0.055 0.000 1.125 82 F CA -0.022 57.941 58.000 -0.061 0.000 1.193 82 F CB -0.340 38.635 39.000 -0.042 0.000 0.996 82 F HN -0.014 nan 8.300 nan 0.000 0.470 83 I N 0.550 121.006 120.570 -0.190 0.000 2.880 83 I HA -0.069 4.100 4.170 -0.001 0.000 0.296 83 I C 1.347 177.303 176.117 -0.268 0.000 1.220 83 I CA -0.260 60.861 61.300 -0.299 0.000 1.435 83 I CB 0.492 38.431 38.000 -0.101 0.000 1.339 83 I HN 0.244 nan 8.210 nan 0.000 0.583 84 K N 3.882 124.117 120.400 -0.275 0.000 2.032 84 K HA -0.023 4.297 4.320 -0.001 0.000 0.209 84 K C -1.355 175.155 176.600 -0.150 0.000 1.048 84 K CA 1.030 57.197 56.287 -0.201 0.000 0.927 84 K CB -1.594 30.801 32.500 -0.174 0.000 0.712 84 K HN 0.580 nan 8.250 nan 0.000 0.441 85 P HA -0.057 nan 4.420 nan 0.000 0.262 85 P C -0.884 176.336 177.300 -0.132 0.000 1.182 85 P CA 0.395 63.416 63.100 -0.133 0.000 0.761 85 P CB 0.285 31.902 31.700 -0.137 0.000 0.795 86 D N 1.595 121.918 120.400 -0.128 0.000 2.455 86 D HA 0.066 4.706 4.640 -0.001 0.000 0.241 86 D C -0.093 176.112 176.300 -0.159 0.000 1.138 86 D CA 0.325 54.252 54.000 -0.121 0.000 0.877 86 D CB 0.424 41.167 40.800 -0.095 0.000 1.187 86 D HN -0.027 nan 8.370 nan 0.000 0.451 87 V N 2.159 121.991 119.914 -0.136 0.000 2.311 87 V HA 0.136 4.256 4.120 -0.001 0.000 0.275 87 V C 0.443 176.471 176.094 -0.110 0.000 1.022 87 V CA -0.633 61.580 62.300 -0.144 0.000 0.830 87 V CB 1.238 32.995 31.823 -0.110 0.000 1.012 87 V HN 0.479 nan 8.190 nan 0.000 0.452 88 S N 4.616 120.247 115.700 -0.115 0.000 2.439 88 S HA 0.356 4.825 4.470 -0.001 0.000 0.282 88 S C 0.467 175.090 174.600 0.038 0.000 1.170 88 S CA -0.521 57.696 58.200 0.027 0.000 1.054 88 S CB 0.320 63.635 63.200 0.192 0.000 0.956 88 S HN 0.914 nan 8.310 nan 0.000 0.490 89 T N 3.873 118.445 114.554 0.031 0.000 2.817 89 T HA 0.643 4.992 4.350 -0.001 0.000 0.293 89 T C -0.166 174.573 174.700 0.064 0.000 0.964 89 T CA -0.629 61.475 62.100 0.006 0.000 1.085 89 T CB 0.311 69.171 68.868 -0.012 0.000 0.921 89 T HN 0.486 nan 8.240 nan 0.000 0.502 90 I N 2.047 122.584 120.570 -0.055 0.000 2.569 90 I HA 0.467 4.636 4.170 -0.001 0.000 0.296 90 I C -0.227 175.922 176.117 0.053 0.000 1.028 90 I CA -0.791 60.485 61.300 -0.039 0.000 1.082 90 I CB 2.122 39.865 38.000 -0.428 0.000 1.264 90 I HN 0.830 nan 8.210 nan 0.000 0.429 91 C N 8.335 127.712 119.300 0.128 0.000 2.319 91 C HA 0.807 5.267 4.460 -0.001 0.000 0.323 91 C C -0.242 174.856 174.990 0.179 0.000 1.277 91 C CA -0.671 58.437 59.018 0.150 0.000 1.517 91 C CB -0.113 27.698 27.740 0.119 0.000 2.206 91 C HN 0.785 nan 8.230 nan 0.000 0.486 92 M N 6.255 125.978 119.600 0.205 0.000 2.197 92 M HA 0.690 5.170 4.480 -0.001 0.000 0.301 92 M C 0.531 176.915 176.300 0.140 0.000 0.987 92 M CA 0.464 55.875 55.300 0.184 0.000 0.921 92 M CB 1.468 34.206 32.600 0.230 0.000 1.569 92 M HN 1.066 nan 8.290 nan 0.000 0.431 93 G N 3.131 111.995 108.800 0.108 0.000 4.933 93 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.285 93 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.285 93 G C -0.415 174.539 174.900 0.089 0.000 1.596 93 G CA 0.440 45.592 45.100 0.087 0.000 1.081 93 G HN 1.189 nan 8.290 nan 0.000 0.710 94 Q N -0.544 119.315 119.800 0.098 0.000 2.377 94 Q HA 0.746 5.086 4.340 -0.001 0.000 0.279 94 Q C -0.974 175.089 176.000 0.104 0.000 1.049 94 Q CA -0.402 55.462 55.803 0.102 0.000 0.825 94 Q CB 2.197 30.996 28.738 0.103 0.000 1.401 94 Q HN 1.915 nan 8.270 nan 0.000 0.404 95 A N 1.439 124.318 122.820 0.099 0.000 2.646 95 A HA 0.777 5.097 4.320 -0.001 0.000 0.312 95 A C -0.869 176.764 177.584 0.082 0.000 1.245 95 A CA -0.108 51.985 52.037 0.092 0.000 0.755 95 A CB 0.649 19.702 19.000 0.088 0.000 1.132 95 A HN 0.851 nan 8.150 nan 0.000 0.458 96 A N 1.358 124.230 122.820 0.086 0.000 2.325 96 A HA 0.847 5.167 4.320 -0.001 0.000 0.333 96 A C 1.058 178.698 177.584 0.092 0.000 1.155 96 A CA 0.403 52.492 52.037 0.086 0.000 0.814 96 A CB 0.371 19.428 19.000 0.095 0.000 1.206 96 A HN 1.714 nan 8.150 nan 0.000 0.482 97 S N -0.183 115.575 115.700 0.098 0.000 4.137 97 S HA -0.363 4.107 4.470 -0.001 0.000 0.541 97 S C 1.606 176.221 174.600 0.024 0.000 1.855 97 S CA 2.300 60.496 58.200 -0.006 0.000 4.197 97 S CB -1.228 61.906 63.200 -0.110 0.000 0.627 97 S HN 1.200 nan 8.310 nan 0.000 0.490 98 M N 2.356 121.955 119.600 -0.001 0.000 2.202 98 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 98 M C 1.989 178.372 176.300 0.138 0.000 1.063 98 M CA 2.301 57.631 55.300 0.049 0.000 1.097 98 M CB -1.166 31.439 32.600 0.007 0.000 1.382 98 M HN 0.609 nan 8.290 nan 0.000 0.413 99 G N -0.871 107.990 108.800 0.102 0.000 2.491 99 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 99 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 99 G C 1.545 176.512 174.900 0.112 0.000 1.180 99 G CA 1.137 46.300 45.100 0.107 0.000 0.774 99 G HN 0.641 nan 8.290 nan 0.000 0.562 100 A N -0.093 122.792 122.820 0.108 0.000 1.972 100 A HA 0.121 4.441 4.320 -0.001 0.000 0.219 100 A C 2.162 179.818 177.584 0.120 0.000 1.169 100 A CA 1.519 53.613 52.037 0.096 0.000 0.635 100 A CB -0.468 18.576 19.000 0.073 0.000 0.810 100 A HN 0.378 nan 8.150 nan 0.000 0.446 101 F N 0.661 120.606 119.950 -0.008 0.000 2.084 101 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 101 F C 1.942 177.734 175.800 -0.013 0.000 1.111 101 F CA 1.747 59.730 58.000 -0.029 0.000 1.224 101 F CB -0.297 38.664 39.000 -0.064 0.000 0.991 101 F HN 0.128 nan 8.300 nan 0.000 0.471 102 L N -0.093 121.204 121.223 0.123 0.000 2.131 102 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 102 L C 2.527 179.377 176.870 -0.033 0.000 1.092 102 L CA 0.543 55.412 54.840 0.048 0.000 0.759 102 L CB -0.806 41.333 42.059 0.133 0.000 0.903 102 L HN 0.305 nan 8.230 nan 0.000 0.435 103 L N 0.105 121.324 121.223 -0.006 0.000 2.017 103 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 103 L C 2.369 179.192 176.870 -0.078 0.000 1.073 103 L CA 2.223 57.054 54.840 -0.015 0.000 0.745 103 L CB -0.827 41.250 42.059 0.029 0.000 0.894 103 L HN 0.314 nan 8.230 nan 0.000 0.432 104 T N 0.258 114.738 114.554 -0.124 0.000 2.915 104 T HA -0.020 4.330 4.350 -0.001 0.000 0.269 104 T C 1.873 176.346 174.700 -0.379 0.000 1.071 104 T CA 0.899 62.895 62.100 -0.173 0.000 1.132 104 T CB -0.304 68.488 68.868 -0.126 0.000 0.878 104 T HN 0.489 nan 8.240 nan 0.000 0.479 105 A N 1.548 124.074 122.820 -0.491 0.000 2.178 105 A HA 0.357 4.677 4.320 -0.001 0.000 0.218 105 A C 1.615 178.980 177.584 -0.366 0.000 1.157 105 A CA 0.632 52.286 52.037 -0.637 0.000 0.689 105 A CB -1.106 17.732 19.000 -0.269 0.000 0.787 105 A HN 0.509 nan 8.150 nan 0.000 0.465 106 G N -1.120 107.550 108.800 -0.216 0.000 2.750 106 G HA2 0.412 4.372 3.960 -0.001 0.000 0.250 106 G HA3 0.412 4.372 3.960 -0.001 0.000 0.250 106 G C 0.440 175.285 174.900 -0.090 0.000 1.230 106 G CA 0.005 45.029 45.100 -0.126 0.000 0.883 106 G HN 0.964 nan 8.290 nan 0.000 0.573 107 A N 0.356 123.136 122.820 -0.067 0.000 2.545 107 A HA 0.336 4.655 4.320 -0.001 0.000 0.253 107 A C 0.690 178.250 177.584 -0.040 0.000 1.074 107 A CA -0.008 52.002 52.037 -0.044 0.000 0.760 107 A CB -0.055 18.917 19.000 -0.046 0.000 1.005 107 A HN 0.546 nan 8.150 nan 0.000 0.506 108 K N 1.877 122.270 120.400 -0.012 0.000 2.404 108 K HA 0.227 4.546 4.320 -0.001 0.000 0.271 108 K C 1.334 177.904 176.600 -0.051 0.000 1.130 108 K CA 1.759 58.034 56.287 -0.020 0.000 1.181 108 K CB -0.306 32.188 32.500 -0.009 0.000 0.840 108 K HN 1.477 nan 8.250 nan 0.000 0.483 109 G N 2.900 111.646 108.800 -0.091 0.000 2.232 109 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.226 109 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.226 109 G C 0.254 175.041 174.900 -0.190 0.000 0.996 109 G CA 0.006 45.036 45.100 -0.115 0.000 0.626 109 G HN 0.522 nan 8.290 nan 0.000 0.509 110 K N 0.633 120.926 120.400 -0.178 0.000 2.861 110 K HA 0.330 4.650 4.320 -0.001 0.000 0.210 110 K C 0.240 176.685 176.600 -0.259 0.000 1.112 110 K CA -0.337 55.865 56.287 -0.142 0.000 1.076 110 K CB 0.644 33.187 32.500 0.072 0.000 0.853 110 K HN 0.265 nan 8.250 nan 0.000 0.463 111 R N 0.735 120.898 120.500 -0.562 0.000 2.393 111 R HA 0.449 4.789 4.340 -0.001 0.000 0.315 111 R C -0.910 175.048 176.300 -0.571 0.000 0.952 111 R CA -0.500 55.385 56.100 -0.360 0.000 0.842 111 R CB 0.926 31.109 30.300 -0.194 0.000 1.163 111 R HN -0.048 nan 8.270 nan 0.000 0.450 112 F N 0.588 120.528 119.950 -0.017 0.000 2.593 112 F HA 0.551 5.078 4.527 -0.001 0.000 0.320 112 F C -0.035 175.769 175.800 0.005 0.000 1.060 112 F CA -0.929 57.067 58.000 -0.007 0.000 0.940 112 F CB 1.710 40.700 39.000 -0.017 0.000 1.268 112 F HN 0.320 nan 8.300 nan 0.000 0.475 113 C N 2.511 121.938 119.300 0.212 0.000 2.493 113 C HA 0.618 5.078 4.460 -0.001 0.000 0.326 113 C C -0.283 174.792 174.990 0.142 0.000 1.200 113 C CA -0.852 58.255 59.018 0.149 0.000 1.739 113 C CB 1.352 29.154 27.740 0.103 0.000 2.300 113 C HN 0.461 nan 8.230 nan 0.000 0.500 114 L N 3.085 124.380 121.223 0.119 0.000 2.466 114 L HA 0.273 4.612 4.340 -0.001 0.000 0.257 114 L C -1.194 175.715 176.870 0.065 0.000 1.189 114 L CA -1.607 53.286 54.840 0.087 0.000 0.813 114 L CB -0.033 42.084 42.059 0.097 0.000 1.118 114 L HN 0.408 nan 8.230 nan 0.000 0.471 115 P HA -0.098 nan 4.420 nan 0.000 0.216 115 P C 0.077 177.398 177.300 0.034 0.000 1.150 115 P CA 1.301 64.416 63.100 0.024 0.000 0.837 115 P CB 0.225 31.925 31.700 -0.001 0.000 0.786 116 N N -1.339 117.386 118.700 0.040 0.000 2.546 116 N HA 0.130 4.869 4.740 -0.001 0.000 0.286 116 N C -0.770 174.771 175.510 0.051 0.000 1.259 116 N CA -0.041 53.033 53.050 0.039 0.000 0.939 116 N CB -0.082 38.425 38.487 0.033 0.000 1.243 116 N HN -0.094 nan 8.380 nan 0.000 0.511 117 S N 0.651 116.389 115.700 0.063 0.000 2.489 117 S HA 0.214 4.684 4.470 -0.001 0.000 0.277 117 S C 0.346 174.991 174.600 0.075 0.000 1.230 117 S CA -0.647 57.599 58.200 0.077 0.000 1.053 117 S CB 1.301 64.555 63.200 0.089 0.000 0.955 117 S HN 0.336 nan 8.310 nan 0.000 0.488 118 R N 2.473 123.023 120.500 0.083 0.000 2.308 118 R HA 0.469 4.808 4.340 -0.001 0.000 0.305 118 R C -1.331 175.041 176.300 0.120 0.000 1.053 118 R CA -0.193 55.972 56.100 0.108 0.000 0.957 118 R CB 0.523 30.893 30.300 0.116 0.000 1.022 118 R HN 0.432 nan 8.270 nan 0.000 0.461 119 V N 6.280 126.267 119.914 0.122 0.000 2.483 119 V HA 0.349 4.468 4.120 -0.001 0.000 0.297 119 V C -0.294 175.829 176.094 0.049 0.000 1.027 119 V CA -0.609 61.739 62.300 0.079 0.000 0.855 119 V CB 1.812 33.662 31.823 0.044 0.000 0.995 119 V HN 0.790 nan 8.190 nan 0.000 0.424 120 M N 6.318 125.912 119.600 -0.009 0.000 2.311 120 M HA 0.621 5.101 4.480 -0.001 0.000 0.325 120 M C -1.430 174.791 176.300 -0.131 0.000 1.061 120 M CA -0.573 54.606 55.300 -0.201 0.000 0.957 120 M CB 1.516 33.927 32.600 -0.316 0.000 1.646 120 M HN 0.521 nan 8.290 nan 0.000 0.434 121 I N 5.349 125.806 120.570 -0.187 0.000 2.330 121 I HA 0.361 4.530 4.170 -0.001 0.000 0.286 121 I C -0.696 175.407 176.117 -0.023 0.000 1.025 121 I CA -0.498 60.747 61.300 -0.091 0.000 1.197 121 I CB 0.491 38.405 38.000 -0.144 0.000 1.358 121 I HN 0.776 nan 8.210 nan 0.000 0.467 122 H N 3.405 122.392 119.070 -0.138 0.000 3.014 122 H HA 0.419 4.974 4.556 -0.001 0.000 0.337 122 H C -1.480 173.795 175.328 -0.087 0.000 1.320 122 H CA -0.970 55.006 56.048 -0.120 0.000 1.128 122 H CB 1.192 30.862 29.762 -0.154 0.000 1.862 122 H HN 0.435 nan 8.280 nan 0.000 0.536 123 Q N 2.450 122.037 119.800 -0.354 0.000 2.352 123 Q HA 0.232 4.572 4.340 -0.001 0.000 0.260 123 Q C -1.981 173.674 176.000 -0.576 0.000 0.976 123 Q CA -1.747 53.833 55.803 -0.372 0.000 0.881 123 Q CB 0.946 29.583 28.738 -0.169 0.000 1.235 123 Q HN 0.527 nan 8.270 nan 0.000 0.419 139 C N 0.207 119.540 119.300 0.054 0.000 2.598 139 C HA 0.135 4.595 4.460 -0.001 0.000 0.291 139 C C 2.707 177.699 174.990 0.003 0.000 1.437 139 C CA 0.494 59.528 59.018 0.027 0.000 1.864 139 C CB -0.295 27.455 27.740 0.017 0.000 2.068 139 C HN 0.494 nan 8.230 nan 0.000 0.618 140 R N 0.703 121.196 120.500 -0.013 0.000 2.148 140 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 140 R C 2.006 178.290 176.300 -0.027 0.000 1.103 140 R CA 1.541 57.628 56.100 -0.021 0.000 0.983 140 R CB -0.287 29.998 30.300 -0.026 0.000 0.874 140 R HN 0.603 nan 8.270 nan 0.000 0.451 141 E N 1.094 121.274 120.200 -0.033 0.000 2.065 141 E HA -0.234 4.115 4.350 -0.001 0.000 0.201 141 E C 1.565 178.152 176.600 -0.022 0.000 1.016 141 E CA 1.582 57.962 56.400 -0.033 0.000 0.818 141 E CB -0.337 29.341 29.700 -0.036 0.000 0.749 141 E HN 0.251 nan 8.360 nan 0.000 0.453 142 I N -0.080 120.483 120.570 -0.012 0.000 2.439 142 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 142 I C 2.083 178.180 176.117 -0.033 0.000 1.139 142 I CA 0.747 62.034 61.300 -0.022 0.000 1.438 142 I CB -0.164 37.827 38.000 -0.016 0.000 1.085 142 I HN 0.208 nan 8.210 nan 0.000 0.427 143 L N -0.125 121.083 121.223 -0.026 0.000 2.043 143 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 143 L C 2.442 179.294 176.870 -0.031 0.000 1.075 143 L CA 1.558 56.381 54.840 -0.028 0.000 0.752 143 L CB -0.765 41.281 42.059 -0.021 0.000 0.891 143 L HN 0.174 nan 8.230 nan 0.000 0.432 144 K N -0.501 119.882 120.400 -0.029 0.000 2.097 144 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 144 K C 2.006 178.585 176.600 -0.035 0.000 1.049 144 K CA 1.156 57.426 56.287 -0.028 0.000 0.933 144 K CB -0.128 32.356 32.500 -0.026 0.000 0.717 144 K HN 0.141 nan 8.250 nan 0.000 0.442 145 V N 1.633 121.520 119.914 -0.045 0.000 2.323 145 V HA -0.226 3.894 4.120 -0.001 0.000 0.244 145 V C 2.333 178.377 176.094 -0.085 0.000 1.041 145 V CA 1.590 63.852 62.300 -0.064 0.000 1.025 145 V CB -0.412 31.370 31.823 -0.068 0.000 0.656 145 V HN 0.314 nan 8.190 nan 0.000 0.451 146 K N 0.701 121.054 120.400 -0.078 0.000 2.020 146 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 146 K C 2.164 178.725 176.600 -0.064 0.000 1.050 146 K CA 2.075 58.312 56.287 -0.083 0.000 0.929 146 K CB -0.791 31.670 32.500 -0.064 0.000 0.714 146 K HN 0.459 nan 8.250 nan 0.000 0.443 147 G N 0.958 109.732 108.800 -0.043 0.000 2.440 147 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 147 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 147 G C 1.598 176.485 174.900 -0.020 0.000 1.154 147 G CA 0.943 46.027 45.100 -0.026 0.000 0.767 147 G HN 0.371 nan 8.290 nan 0.000 0.552 148 R N -0.610 119.873 120.500 -0.029 0.000 2.075 148 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 148 R C 2.647 178.939 176.300 -0.012 0.000 1.126 148 R CA 1.114 57.205 56.100 -0.015 0.000 0.963 148 R CB -0.235 30.053 30.300 -0.019 0.000 0.858 148 R HN 0.236 nan 8.270 nan 0.000 0.435 149 M N 1.031 120.587 119.600 -0.072 0.000 2.080 149 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 149 M C 1.718 178.039 176.300 0.035 0.000 1.068 149 M CA 1.558 56.789 55.300 -0.116 0.000 1.109 149 M CB -1.147 31.272 32.600 -0.302 0.000 1.342 149 M HN 0.180 nan 8.290 nan 0.000 0.405 150 N N 0.601 119.307 118.700 0.010 0.000 2.069 150 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 150 N C 1.643 177.193 175.510 0.068 0.000 1.031 150 N CA 1.354 54.432 53.050 0.046 0.000 0.852 150 N CB -0.448 38.050 38.487 0.019 0.000 1.018 150 N HN 0.495 nan 8.380 nan 0.000 0.423 151 E N 0.682 120.912 120.200 0.049 0.000 2.038 151 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 151 E C 2.165 178.807 176.600 0.070 0.000 1.000 151 E CA 0.780 57.207 56.400 0.045 0.000 0.803 151 E CB -0.185 29.533 29.700 0.030 0.000 0.750 151 E HN 0.266 nan 8.360 nan 0.000 0.448 152 L N 0.317 121.611 121.223 0.118 0.000 2.042 152 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 152 L C 2.687 179.681 176.870 0.207 0.000 1.076 152 L CA 0.846 55.791 54.840 0.174 0.000 0.749 152 L CB -0.369 41.833 42.059 0.237 0.000 0.893 152 L HN 0.276 nan 8.230 nan 0.000 0.432 153 M N -0.583 119.165 119.600 0.246 0.000 2.065 153 M HA -0.211 4.268 4.480 -0.001 0.000 0.259 153 M C 2.548 178.928 176.300 0.132 0.000 1.069 153 M CA 2.207 57.636 55.300 0.215 0.000 1.110 153 M CB -1.033 31.709 32.600 0.236 0.000 1.328 153 M HN 0.340 nan 8.290 nan 0.000 0.405 154 A N -0.365 122.505 122.820 0.083 0.000 2.015 154 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 154 A C 2.213 179.793 177.584 -0.007 0.000 1.163 154 A CA 1.115 53.166 52.037 0.023 0.000 0.646 154 A CB -0.814 18.192 19.000 0.010 0.000 0.806 154 A HN 0.514 nan 8.150 nan 0.000 0.448 155 L N -1.842 119.373 121.223 -0.013 0.000 2.156 155 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 155 L C 2.371 179.144 176.870 -0.163 0.000 1.095 155 L CA 1.339 56.121 54.840 -0.096 0.000 0.770 155 L CB -0.259 41.722 42.059 -0.130 0.000 0.914 155 L HN 0.451 nan 8.230 nan 0.000 0.439 156 H N -1.328 117.735 119.070 -0.011 0.000 2.497 156 H HA 0.028 4.584 4.556 -0.001 0.000 0.282 156 H C 2.041 177.349 175.328 -0.033 0.000 1.003 156 H CA 1.685 57.717 56.048 -0.028 0.000 1.307 156 H CB 0.088 29.819 29.762 -0.052 0.000 1.437 156 H HN 0.489 nan 8.280 nan 0.000 0.544 157 T N -3.261 111.337 114.554 0.074 0.000 3.057 157 T HA 0.184 4.534 4.350 -0.001 0.000 0.254 157 T C 1.720 176.380 174.700 -0.068 0.000 1.094 157 T CA 0.699 62.801 62.100 0.004 0.000 1.088 157 T CB 0.158 69.017 68.868 -0.016 0.000 0.934 157 T HN 0.412 nan 8.240 nan 0.000 0.497 158 G N 1.290 110.053 108.800 -0.062 0.000 2.160 158 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.251 158 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.251 158 G C -0.072 174.763 174.900 -0.108 0.000 1.008 158 G CA -0.005 45.048 45.100 -0.078 0.000 0.724 158 G HN 0.599 nan 8.290 nan 0.000 0.514 159 Q N 0.265 119.984 119.800 -0.134 0.000 2.199 159 Q HA 0.589 4.928 4.340 -0.001 0.000 0.232 159 Q C 0.965 176.912 176.000 -0.089 0.000 0.969 159 Q CA 0.256 55.957 55.803 -0.170 0.000 0.925 159 Q CB 1.392 29.958 28.738 -0.286 0.000 1.198 159 Q HN 0.743 nan 8.270 nan 0.000 0.494 160 S N -0.025 115.631 115.700 -0.073 0.000 2.565 160 S HA 0.080 4.549 4.470 -0.001 0.000 0.276 160 S C 1.094 175.684 174.600 -0.017 0.000 1.326 160 S CA -0.585 57.593 58.200 -0.037 0.000 1.045 160 S CB 0.605 63.789 63.200 -0.027 0.000 0.918 160 S HN 0.598 nan 8.310 nan 0.000 0.505 161 L N 1.259 122.478 121.223 -0.007 0.000 2.079 161 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 161 L C 2.375 179.253 176.870 0.014 0.000 1.081 161 L CA 1.870 56.714 54.840 0.006 0.000 0.752 161 L CB -0.714 41.347 42.059 0.004 0.000 0.896 161 L HN 0.778 nan 8.230 nan 0.000 0.433 162 E N -0.964 119.242 120.200 0.009 0.000 2.285 162 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 162 E C 2.046 178.663 176.600 0.027 0.000 0.997 162 E CA 0.505 56.914 56.400 0.015 0.000 0.845 162 E CB 0.126 29.832 29.700 0.010 0.000 0.782 162 E HN 0.534 nan 8.360 nan 0.000 0.491 163 Q N 0.493 120.310 119.800 0.029 0.000 2.083 163 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 163 Q C 1.929 177.989 176.000 0.099 0.000 0.969 163 Q CA 0.890 56.728 55.803 0.057 0.000 0.838 163 Q CB -0.170 28.587 28.738 0.032 0.000 0.900 163 Q HN 0.148 nan 8.270 nan 0.000 0.436 164 I N 0.913 121.537 120.570 0.090 0.000 2.286 164 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 164 I C 1.975 178.135 176.117 0.070 0.000 1.115 164 I CA 1.334 62.703 61.300 0.114 0.000 1.392 164 I CB -0.482 37.578 38.000 0.100 0.000 1.065 164 I HN 0.285 nan 8.210 nan 0.000 0.418 165 E N -0.217 120.010 120.200 0.045 0.000 2.051 165 E HA -0.286 4.063 4.350 -0.001 0.000 0.192 165 E C 2.305 178.921 176.600 0.027 0.000 0.991 165 E CA 1.231 57.647 56.400 0.026 0.000 0.799 165 E CB -0.148 29.563 29.700 0.017 0.000 0.748 165 E HN 0.206 nan 8.360 nan 0.000 0.449 166 R N 1.397 121.919 120.500 0.036 0.000 2.092 166 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 166 R C 1.387 177.709 176.300 0.036 0.000 1.119 166 R CA 1.701 57.822 56.100 0.034 0.000 0.970 166 R CB -0.334 29.989 30.300 0.038 0.000 0.864 166 R HN 0.047 nan 8.270 nan 0.000 0.440 167 D N -0.890 119.542 120.400 0.054 0.000 2.219 167 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 167 D C 1.074 177.382 176.300 0.013 0.000 0.970 167 D CA 1.856 55.879 54.000 0.039 0.000 0.851 167 D CB -0.050 40.794 40.800 0.074 0.000 0.943 167 D HN 0.502 nan 8.370 nan 0.000 0.488 168 T N -2.750 111.816 114.554 0.019 0.000 3.186 168 T HA 0.190 4.539 4.350 -0.001 0.000 0.257 168 T C 1.118 175.816 174.700 -0.003 0.000 1.029 168 T CA -0.139 61.961 62.100 0.001 0.000 0.916 168 T CB 0.418 69.278 68.868 -0.013 0.000 1.041 168 T HN -0.090 nan 8.240 nan 0.000 0.562 169 E N 0.615 120.819 120.200 0.007 0.000 2.434 169 E HA 0.226 4.576 4.350 -0.001 0.000 0.207 169 E C 0.443 177.051 176.600 0.014 0.000 0.929 169 E CA 0.048 56.453 56.400 0.007 0.000 1.001 169 E CB 0.737 30.440 29.700 0.006 0.000 1.016 169 E HN 0.287 nan 8.360 nan 0.000 0.502 170 R N 1.794 122.301 120.500 0.013 0.000 2.599 170 R HA 0.209 4.549 4.340 -0.001 0.000 0.295 170 R C -1.368 174.925 176.300 -0.010 0.000 0.963 170 R CA -0.607 55.498 56.100 0.008 0.000 0.883 170 R CB 0.692 30.998 30.300 0.010 0.000 1.171 170 R HN -0.281 nan 8.270 nan 0.000 0.450 171 D N 1.677 122.055 120.400 -0.036 0.000 2.449 171 D HA 0.157 4.797 4.640 -0.001 0.000 0.236 171 D C -0.349 175.844 176.300 -0.179 0.000 1.149 171 D CA 0.524 54.445 54.000 -0.132 0.000 0.878 171 D CB 0.518 41.153 40.800 -0.275 0.000 1.198 171 D HN 0.256 nan 8.370 nan 0.000 0.446 172 R N 1.377 121.705 120.500 -0.286 0.000 2.514 172 R HA 0.409 4.749 4.340 -0.001 0.000 0.296 172 R C -2.049 174.035 176.300 -0.361 0.000 1.012 172 R CA -0.584 55.377 56.100 -0.232 0.000 0.897 172 R CB 0.165 30.363 30.300 -0.170 0.000 1.184 172 R HN 0.218 nan 8.270 nan 0.000 0.440 173 F N 4.488 124.395 119.950 -0.072 0.000 2.422 173 F HA 0.561 5.088 4.527 -0.000 0.000 0.333 173 F C -0.187 175.568 175.800 -0.076 0.000 1.095 173 F CA -0.593 57.368 58.000 -0.066 0.000 1.038 173 F CB 1.492 40.465 39.000 -0.045 0.000 1.156 173 F HN 0.226 nan 8.300 nan 0.000 0.483 174 L N 2.908 124.216 121.223 0.141 0.000 2.406 174 L HA 0.422 4.761 4.340 -0.001 0.000 0.272 174 L C -0.157 176.762 176.870 0.081 0.000 0.980 174 L CA -0.829 54.044 54.840 0.055 0.000 0.831 174 L CB 2.051 44.088 42.059 -0.037 0.000 1.253 174 L HN 0.680 nan 8.230 nan 0.000 0.406 175 S N 1.453 117.191 115.700 0.063 0.000 2.600 175 S HA 0.376 4.846 4.470 -0.001 0.000 0.265 175 S C 1.290 175.921 174.600 0.052 0.000 1.325 175 S CA -0.013 58.218 58.200 0.052 0.000 1.002 175 S CB 1.613 64.836 63.200 0.037 0.000 0.921 175 S HN 0.710 nan 8.310 nan 0.000 0.554 176 A N 2.075 124.926 122.820 0.051 0.000 1.873 176 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 176 A C 0.124 177.738 177.584 0.051 0.000 1.193 176 A CA 1.767 53.836 52.037 0.054 0.000 0.629 176 A CB -2.200 16.831 19.000 0.053 0.000 0.826 176 A HN 0.810 nan 8.150 nan 0.000 0.447 177 P HA -0.168 nan 4.420 nan 0.000 0.215 177 P C 1.129 178.461 177.300 0.055 0.000 1.157 177 P CA 1.572 64.698 63.100 0.044 0.000 0.863 177 P CB -0.240 31.481 31.700 0.035 0.000 0.787 178 E N 0.022 120.256 120.200 0.057 0.000 2.097 178 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 178 E C 2.247 178.907 176.600 0.099 0.000 1.000 178 E CA 1.452 57.896 56.400 0.073 0.000 0.804 178 E CB -0.588 29.147 29.700 0.059 0.000 0.740 178 E HN 0.173 nan 8.360 nan 0.000 0.454 179 A N 0.671 123.538 122.820 0.078 0.000 1.940 179 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 179 A C 2.471 180.126 177.584 0.119 0.000 1.176 179 A CA 1.412 53.505 52.037 0.094 0.000 0.631 179 A CB -0.607 18.432 19.000 0.065 0.000 0.814 179 A HN 0.140 nan 8.150 nan 0.000 0.446 180 V N 1.139 121.101 119.914 0.080 0.000 2.358 180 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 180 V C 2.525 178.656 176.094 0.061 0.000 1.047 180 V CA 2.176 64.509 62.300 0.055 0.000 1.035 180 V CB -0.963 30.880 31.823 0.034 0.000 0.658 180 V HN 0.908 nan 8.190 nan 0.000 0.452 181 E N -0.718 119.528 120.200 0.078 0.000 2.285 181 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 181 E C 2.148 178.802 176.600 0.089 0.000 0.997 181 E CA 0.966 57.406 56.400 0.066 0.000 0.845 181 E CB -0.475 29.261 29.700 0.060 0.000 0.782 181 E HN 0.634 nan 8.360 nan 0.000 0.491 182 Y N 1.932 122.240 120.300 0.013 0.000 2.352 182 Y HA 0.002 4.552 4.550 -0.001 0.000 0.292 182 Y C 1.583 177.489 175.900 0.011 0.000 1.136 182 Y CA 1.844 59.953 58.100 0.015 0.000 1.227 182 Y CB -0.007 38.467 38.460 0.022 0.000 0.991 182 Y HN 0.254 nan 8.280 nan 0.000 0.545 183 G N -0.224 108.616 108.800 0.068 0.000 2.132 183 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.234 183 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.234 183 G C 0.827 175.772 174.900 0.075 0.000 0.989 183 G CA 0.366 45.469 45.100 0.006 0.000 0.676 183 G HN 0.422 nan 8.290 nan 0.000 0.522 184 L N 0.059 121.400 121.223 0.197 0.000 2.049 184 L HA 0.327 4.667 4.340 -0.001 0.000 0.203 184 L C 1.753 178.666 176.870 0.070 0.000 1.074 184 L CA 2.736 57.693 54.840 0.194 0.000 0.749 184 L CB -0.519 41.674 42.059 0.222 0.000 0.907 184 L HN 0.725 nan 8.230 nan 0.000 0.439 185 V N -4.066 115.873 119.914 0.043 0.000 3.166 185 V HA 0.434 4.554 4.120 -0.001 0.000 0.317 185 V C 0.816 176.871 176.094 -0.064 0.000 1.136 185 V CA -0.794 61.491 62.300 -0.026 0.000 1.035 185 V CB 1.568 33.383 31.823 -0.013 0.000 1.110 185 V HN 0.106 nan 8.190 nan 0.000 0.450 186 D N 0.951 121.250 120.400 -0.167 0.000 2.202 186 D HA 0.150 4.789 4.640 -0.001 0.000 0.214 186 D C 0.834 177.046 176.300 -0.147 0.000 0.967 186 D CA 1.803 55.690 54.000 -0.189 0.000 0.871 186 D CB 0.543 41.152 40.800 -0.318 0.000 1.020 186 D HN 0.885 nan 8.370 nan 0.000 0.474 187 S N -0.663 114.932 115.700 -0.175 0.000 2.565 187 S HA 0.488 4.957 4.470 -0.001 0.000 0.269 187 S C -0.680 173.983 174.600 0.105 0.000 1.153 187 S CA -0.951 57.235 58.200 -0.024 0.000 0.835 187 S CB 1.408 64.612 63.200 0.008 0.000 1.122 187 S HN 0.008 nan 8.310 nan 0.000 0.462 188 I N 1.246 121.885 120.570 0.115 0.000 2.581 188 I HA 0.292 4.462 4.170 -0.001 0.000 0.288 188 I C -0.482 175.729 176.117 0.156 0.000 1.047 188 I CA -0.768 60.608 61.300 0.127 0.000 1.374 188 I CB 0.696 38.732 38.000 0.060 0.000 1.423 188 I HN 0.486 nan 8.210 nan 0.000 0.549 189 L N 5.659 126.954 121.223 0.120 0.000 2.262 189 L HA 0.232 4.572 4.340 -0.001 0.000 0.288 189 L C 0.873 177.714 176.870 -0.048 0.000 1.035 189 L CA -0.075 54.782 54.840 0.027 0.000 0.820 189 L CB 1.265 43.302 42.059 -0.037 0.000 1.204 189 L HN 0.752 nan 8.230 nan 0.000 0.424 190 T N 1.541 116.028 114.554 -0.110 0.000 2.739 190 T HA 0.115 4.465 4.350 -0.001 0.000 0.246 190 T C 0.447 174.848 174.700 -0.498 0.000 1.058 190 T CA 0.724 62.627 62.100 -0.327 0.000 1.184 190 T CB 0.103 68.790 68.868 -0.302 0.000 0.887 190 T HN 0.468 nan 8.240 nan 0.000 0.408 191 H N -0.293 118.780 119.070 0.006 0.000 2.959 191 H HA 0.607 5.163 4.556 -0.001 0.000 0.296 191 H C -0.681 174.637 175.328 -0.018 0.000 1.421 191 H CA -1.030 55.016 56.048 -0.004 0.000 1.206 191 H CB 0.897 30.660 29.762 0.000 0.000 1.891 191 H HN -0.029 nan 8.280 nan 0.000 0.573 192 R N 1.627 122.204 120.500 0.129 0.000 2.242 192 R HA 0.151 4.490 4.340 -0.001 0.000 0.334 192 R C -0.286 176.033 176.300 0.030 0.000 1.071 192 R CA 0.310 56.434 56.100 0.039 0.000 0.922 192 R CB -1.392 28.918 30.300 0.017 0.000 1.023 192 R HN 0.783 nan 8.270 nan 0.000 0.458 193 N N 0.000 118.706 118.700 0.010 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.056 53.050 0.010 0.000 0.885 193 N CB 0.000 38.488 38.487 0.001 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667