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 1lry_1_A DATA FIRST_RESID 1 DATA SEQUENCE AILNILEFPD PRLRTIAKPV EVVDDAVRQL IDDMFETMYE APGIGLAATQ DATA SEQUENCE VNVHKRIVVM DLSEDKSEPR VFINPEFEPL TEDMDQYQEG CLSVPGFYEN DATA SEQUENCE VDRPQKVRIK ALDRDGNPFE EVAEGLLAVC IQHECDHLNG KLFVDYLSTL DATA SEQUENCE KRDRIRKKLE KQHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 I N 2.386 122.976 120.570 0.033 0.000 2.441 2 I HA 0.301 4.470 4.170 -0.003 0.000 0.287 2 I C -0.130 175.997 176.117 0.017 0.000 1.049 2 I CA -0.172 61.147 61.300 0.032 0.000 1.381 2 I CB 0.859 38.881 38.000 0.037 0.000 1.409 2 I HN 0.506 nan 8.210 nan 0.000 0.523 3 L N 5.143 126.371 121.223 0.008 0.000 2.344 3 L HA 0.333 4.671 4.340 -0.003 0.000 0.272 3 L C 0.122 176.988 176.870 -0.006 0.000 1.035 3 L CA -0.725 54.112 54.840 -0.005 0.000 0.807 3 L CB 1.422 43.469 42.059 -0.020 0.000 1.237 3 L HN 0.569 nan 8.230 nan 0.000 0.442 4 N N 2.004 120.698 118.700 -0.009 0.000 2.458 4 N HA 0.287 5.025 4.740 -0.003 0.000 0.270 4 N C -0.951 174.552 175.510 -0.013 0.000 1.102 4 N CA -0.119 52.926 53.050 -0.008 0.000 0.967 4 N CB 0.544 39.025 38.487 -0.009 0.000 1.078 4 N HN 0.373 nan 8.380 nan 0.000 0.471 5 I N 4.180 124.747 120.570 -0.005 0.000 2.304 5 I HA 0.200 4.368 4.170 -0.003 0.000 0.291 5 I C 0.144 176.266 176.117 0.009 0.000 1.018 5 I CA -0.813 60.486 61.300 -0.001 0.000 1.260 5 I CB 0.719 38.725 38.000 0.011 0.000 1.390 5 I HN 0.342 nan 8.210 nan 0.000 0.475 6 L N 6.499 127.732 121.223 0.017 0.000 2.461 6 L HA 0.248 4.586 4.340 -0.003 0.000 0.272 6 L C 0.218 177.130 176.870 0.071 0.000 1.197 6 L CA 0.118 54.976 54.840 0.031 0.000 0.836 6 L CB 0.122 42.216 42.059 0.057 0.000 1.105 6 L HN 0.620 nan 8.230 nan 0.000 0.477 7 E N 0.873 121.113 120.200 0.066 0.000 2.336 7 E HA 0.338 4.686 4.350 -0.003 0.000 0.267 7 E C -1.130 175.646 176.600 0.292 0.000 0.906 7 E CA -0.954 55.553 56.400 0.178 0.000 0.781 7 E CB 2.254 32.050 29.700 0.161 0.000 1.261 7 E HN 0.253 nan 8.360 nan 0.000 0.436 8 F N 4.175 124.234 119.950 0.182 0.000 2.607 8 F HA 0.097 4.622 4.527 -0.003 0.000 0.374 8 F C -1.726 174.206 175.800 0.219 0.000 1.104 8 F CA -1.772 56.304 58.000 0.128 0.000 1.296 8 F CB 0.769 39.796 39.000 0.045 0.000 1.085 8 F HN 0.200 nan 8.300 nan 0.000 0.584 9 P HA 0.031 nan 4.420 nan 0.000 0.211 9 P C -0.856 176.378 177.300 -0.110 0.000 1.856 9 P CA -0.271 62.504 63.100 -0.543 0.000 0.962 9 P CB -0.038 31.183 31.700 -0.798 0.000 1.785 10 D N 2.947 123.375 120.400 0.045 0.000 2.346 10 D HA 0.025 4.663 4.640 -0.003 0.000 0.260 10 D C -0.871 175.461 176.300 0.053 0.000 1.252 10 D CA -1.935 52.092 54.000 0.043 0.000 0.895 10 D CB 1.058 41.893 40.800 0.058 0.000 1.097 10 D HN 0.168 nan 8.370 nan 0.000 0.489 11 P HA -0.143 nan 4.420 nan 0.000 0.223 11 P C 0.986 178.292 177.300 0.009 0.000 1.144 11 P CA 0.670 63.777 63.100 0.011 0.000 0.783 11 P CB 0.345 32.039 31.700 -0.011 0.000 0.771 12 R N -0.348 120.168 120.500 0.026 0.000 2.189 12 R HA 0.070 4.409 4.340 -0.003 0.000 0.223 12 R C 2.308 178.631 176.300 0.037 0.000 1.092 12 R CA 0.629 56.740 56.100 0.019 0.000 0.989 12 R CB -0.606 29.746 30.300 0.087 0.000 0.876 12 R HN 0.272 nan 8.270 nan 0.000 0.457 13 L N 0.172 121.449 121.223 0.090 0.000 2.622 13 L HA -0.040 4.298 4.340 -0.003 0.000 0.233 13 L C 1.558 178.476 176.870 0.080 0.000 1.156 13 L CA 0.599 55.517 54.840 0.130 0.000 0.866 13 L CB -0.055 42.108 42.059 0.174 0.000 0.980 13 L HN -0.018 nan 8.230 nan 0.000 0.448 14 R N -0.919 119.593 120.500 0.019 0.000 2.362 14 R HA 0.106 4.444 4.340 -0.003 0.000 0.227 14 R C 0.389 176.652 176.300 -0.062 0.000 0.905 14 R CA 0.090 56.183 56.100 -0.012 0.000 1.067 14 R CB -0.028 30.266 30.300 -0.010 0.000 1.078 14 R HN 0.047 nan 8.270 nan 0.000 0.516 15 T N 0.755 115.225 114.554 -0.140 0.000 2.930 15 T HA 0.223 4.571 4.350 -0.003 0.000 0.306 15 T C 0.521 175.147 174.700 -0.124 0.000 1.045 15 T CA 0.024 61.979 62.100 -0.242 0.000 1.134 15 T CB 0.982 69.435 68.868 -0.691 0.000 0.961 15 T HN 0.030 nan 8.240 nan 0.000 0.545 16 I N 2.670 123.190 120.570 -0.082 0.000 2.312 16 I HA 0.343 4.511 4.170 -0.003 0.000 0.291 16 I C 0.928 177.055 176.117 0.016 0.000 1.031 16 I CA -0.797 60.492 61.300 -0.018 0.000 1.293 16 I CB 0.706 38.694 38.000 -0.019 0.000 1.403 16 I HN 0.683 nan 8.210 nan 0.000 0.484 17 A N 7.607 130.467 122.820 0.066 0.000 2.511 17 A HA 0.171 4.489 4.320 -0.003 0.000 0.242 17 A C 0.152 177.776 177.584 0.067 0.000 1.069 17 A CA 0.057 52.156 52.037 0.102 0.000 0.763 17 A CB 0.093 19.158 19.000 0.109 0.000 1.001 17 A HN 0.695 nan 8.150 nan 0.000 0.498 18 K N 2.775 123.218 120.400 0.070 0.000 2.143 18 K HA 0.360 4.678 4.320 -0.003 0.000 0.272 18 K C -2.643 173.982 176.600 0.041 0.000 1.001 18 K CA -1.708 54.607 56.287 0.047 0.000 0.915 18 K CB 0.872 33.398 32.500 0.044 0.000 1.047 18 K HN 0.393 nan 8.250 nan 0.000 0.458 19 P HA -0.069 nan 4.420 nan 0.000 0.264 19 P C -0.789 176.527 177.300 0.027 0.000 1.183 19 P CA -0.102 63.014 63.100 0.028 0.000 0.763 19 P CB 0.442 32.154 31.700 0.020 0.000 0.807 20 V N 4.769 124.700 119.914 0.029 0.000 2.372 20 V HA 0.019 4.138 4.120 -0.003 0.000 0.261 20 V C 1.410 177.518 176.094 0.024 0.000 1.055 20 V CA 0.525 62.841 62.300 0.027 0.000 0.930 20 V CB -0.008 31.834 31.823 0.031 0.000 1.031 20 V HN 0.612 nan 8.190 nan 0.000 0.479 21 E N 3.132 123.344 120.200 0.021 0.000 2.112 21 E HA 0.014 4.362 4.350 -0.003 0.000 0.190 21 E C 0.075 176.686 176.600 0.019 0.000 0.979 21 E CA 0.801 57.211 56.400 0.018 0.000 0.814 21 E CB 0.447 30.156 29.700 0.015 0.000 0.762 21 E HN 0.569 nan 8.360 nan 0.000 0.460 22 V N 0.785 120.711 119.914 0.020 0.000 2.925 22 V HA 0.197 4.315 4.120 -0.003 0.000 0.311 22 V C -0.358 175.749 176.094 0.022 0.000 1.104 22 V CA -0.901 61.411 62.300 0.020 0.000 0.954 22 V CB 2.362 34.195 31.823 0.017 0.000 1.022 22 V HN -0.198 nan 8.190 nan 0.000 0.427 23 V N 3.779 123.708 119.914 0.024 0.000 2.192 23 V HA 0.240 4.358 4.120 -0.003 0.000 0.264 23 V C 0.133 176.241 176.094 0.023 0.000 1.155 23 V CA -0.541 61.775 62.300 0.027 0.000 1.005 23 V CB 0.007 31.850 31.823 0.033 0.000 1.201 23 V HN 1.060 nan 8.190 nan 0.000 0.468 24 D N 0.937 121.349 120.400 0.020 0.000 2.403 24 D HA 0.062 4.700 4.640 -0.003 0.000 0.278 24 D C 0.812 177.124 176.300 0.019 0.000 1.230 24 D CA -0.380 53.630 54.000 0.018 0.000 1.062 24 D CB 0.737 41.546 40.800 0.015 0.000 1.119 24 D HN 0.139 nan 8.370 nan 0.000 0.557 25 D N -0.828 119.582 120.400 0.017 0.000 2.137 25 D HA -0.028 4.611 4.640 -0.003 0.000 0.202 25 D C 1.964 178.275 176.300 0.018 0.000 0.970 25 D CA 1.563 55.573 54.000 0.018 0.000 0.837 25 D CB -0.374 40.435 40.800 0.015 0.000 0.981 25 D HN 0.508 nan 8.370 nan 0.000 0.475 26 A N 0.970 123.799 122.820 0.015 0.000 1.986 26 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 26 A C 2.512 180.103 177.584 0.013 0.000 1.171 26 A CA 1.235 53.279 52.037 0.012 0.000 0.640 26 A CB -0.693 18.312 19.000 0.009 0.000 0.811 26 A HN 0.142 nan 8.150 nan 0.000 0.451 27 V N -0.535 119.388 119.914 0.016 0.000 2.379 27 V HA -0.201 3.918 4.120 -0.003 0.000 0.245 27 V C 2.601 178.710 176.094 0.024 0.000 1.044 27 V CA 2.099 64.409 62.300 0.017 0.000 1.036 27 V CB -0.690 31.145 31.823 0.020 0.000 0.664 27 V HN 0.533 nan 8.190 nan 0.000 0.453 28 R N -0.347 120.172 120.500 0.032 0.000 2.115 28 R HA -0.185 4.153 4.340 -0.003 0.000 0.230 28 R C 2.378 178.709 176.300 0.051 0.000 1.111 28 R CA 1.373 57.501 56.100 0.046 0.000 0.976 28 R CB -0.294 30.031 30.300 0.042 0.000 0.870 28 R HN 0.427 nan 8.270 nan 0.000 0.445 29 Q N 1.205 121.027 119.800 0.036 0.000 2.050 29 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 29 Q C 1.898 177.918 176.000 0.035 0.000 0.980 29 Q CA 1.509 57.333 55.803 0.035 0.000 0.840 29 Q CB -0.414 28.338 28.738 0.023 0.000 0.898 29 Q HN 0.250 nan 8.270 nan 0.000 0.424 30 L N -0.042 121.193 121.223 0.019 0.000 2.012 30 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 30 L C 2.161 179.032 176.870 0.001 0.000 1.073 30 L CA 1.705 56.546 54.840 0.002 0.000 0.748 30 L CB -0.679 41.373 42.059 -0.013 0.000 0.891 30 L HN 0.404 nan 8.230 nan 0.000 0.431 31 I N -0.319 120.261 120.570 0.017 0.000 2.118 31 I HA -0.352 3.816 4.170 -0.003 0.000 0.241 31 I C 2.203 178.388 176.117 0.114 0.000 1.070 31 I CA 1.741 63.052 61.300 0.018 0.000 1.327 31 I CB -0.615 37.430 38.000 0.075 0.000 1.034 31 I HN 0.334 nan 8.210 nan 0.000 0.405 32 D N 0.745 121.250 120.400 0.174 0.000 2.123 32 D HA -0.188 4.450 4.640 -0.003 0.000 0.196 32 D C 1.776 178.176 176.300 0.166 0.000 0.992 32 D CA 1.390 55.526 54.000 0.225 0.000 0.833 32 D CB -0.383 40.499 40.800 0.136 0.000 0.954 32 D HN 0.321 nan 8.370 nan 0.000 0.455 33 D N -0.002 120.449 120.400 0.085 0.000 2.144 33 D HA -0.105 4.533 4.640 -0.003 0.000 0.199 33 D C 2.164 178.480 176.300 0.027 0.000 0.984 33 D CA 0.558 54.589 54.000 0.052 0.000 0.834 33 D CB -0.204 40.609 40.800 0.021 0.000 0.955 33 D HN 0.267 nan 8.370 nan 0.000 0.465 34 M N -0.886 118.703 119.600 -0.019 0.000 2.175 34 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 34 M C 1.937 178.146 176.300 -0.153 0.000 1.063 34 M CA 0.968 56.200 55.300 -0.113 0.000 1.119 34 M CB -0.171 32.308 32.600 -0.202 0.000 1.377 34 M HN -0.021 nan 8.290 nan 0.000 0.415 35 F N 0.431 120.316 119.950 -0.108 0.000 2.113 35 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 35 F C 2.557 178.215 175.800 -0.235 0.000 1.103 35 F CA 1.465 59.317 58.000 -0.248 0.000 1.248 35 F CB -0.174 38.753 39.000 -0.122 0.000 0.999 35 F HN 0.203 nan 8.300 nan 0.000 0.475 36 E N -0.134 120.187 120.200 0.201 0.000 2.038 36 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 36 E C 1.999 178.678 176.600 0.131 0.000 1.000 36 E CA 1.991 58.520 56.400 0.214 0.000 0.803 36 E CB -0.109 29.684 29.700 0.155 0.000 0.750 36 E HN 0.260 nan 8.360 nan 0.000 0.448 37 T N 1.428 116.015 114.554 0.056 0.000 2.720 37 T HA -0.223 4.125 4.350 -0.003 0.000 0.268 37 T C 1.798 176.506 174.700 0.013 0.000 1.037 37 T CA 1.586 63.703 62.100 0.027 0.000 1.144 37 T CB -0.243 68.620 68.868 -0.007 0.000 0.864 37 T HN 0.274 nan 8.240 nan 0.000 0.444 38 M N -0.162 119.406 119.600 -0.053 0.000 2.086 38 M HA -0.116 4.362 4.480 -0.003 0.000 0.261 38 M C 1.959 178.254 176.300 -0.009 0.000 1.067 38 M CA 1.752 56.997 55.300 -0.091 0.000 1.116 38 M CB -0.299 32.164 32.600 -0.228 0.000 1.348 38 M HN 0.345 nan 8.290 nan 0.000 0.407 39 Y N 0.168 120.526 120.300 0.096 0.000 2.145 39 Y HA -0.297 4.251 4.550 -0.003 0.000 0.286 39 Y C 2.500 178.432 175.900 0.053 0.000 1.145 39 Y CA 1.372 59.519 58.100 0.078 0.000 1.148 39 Y CB -0.370 38.138 38.460 0.079 0.000 0.981 39 Y HN 0.356 nan 8.280 nan 0.000 0.507 40 E N 1.038 121.367 120.200 0.215 0.000 2.118 40 E HA -0.221 4.128 4.350 -0.003 0.000 0.195 40 E C 2.068 178.725 176.600 0.094 0.000 0.992 40 E CA 1.248 57.725 56.400 0.128 0.000 0.804 40 E CB -0.384 29.376 29.700 0.100 0.000 0.741 40 E HN 0.349 nan 8.360 nan 0.000 0.458 41 A N 1.166 124.036 122.820 0.084 0.000 1.863 41 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 41 A C -0.838 176.788 177.584 0.071 0.000 1.233 41 A CA 1.735 53.812 52.037 0.067 0.000 0.655 41 A CB -2.149 16.884 19.000 0.054 0.000 0.839 41 A HN 0.514 nan 8.150 nan 0.000 0.454 42 P HA 0.590 nan 4.420 nan 0.000 0.296 42 P C -0.547 176.799 177.300 0.077 0.000 1.310 42 P CA -0.000 63.155 63.100 0.093 0.000 0.900 42 P CB 1.875 33.635 31.700 0.101 0.000 1.111 43 G N 0.736 109.577 108.800 0.067 0.000 2.672 43 G HA2 0.506 4.464 3.960 -0.003 0.000 0.292 43 G HA3 0.506 4.464 3.960 -0.003 0.000 0.292 43 G C 0.219 175.141 174.900 0.036 0.000 1.375 43 G CA -0.979 44.147 45.100 0.042 0.000 0.890 43 G HN 0.578 nan 8.290 nan 0.000 0.476 44 I N -1.693 118.887 120.570 0.017 0.000 3.904 44 I HA 0.580 4.749 4.170 -0.003 0.000 0.333 44 I C 0.472 176.590 176.117 0.001 0.000 1.361 44 I CA -0.099 61.215 61.300 0.024 0.000 1.116 44 I CB 0.177 38.184 38.000 0.012 0.000 1.028 44 I HN 0.620 nan 8.210 nan 0.000 0.398 45 G N 1.339 110.124 108.800 -0.024 0.000 2.547 45 G HA2 0.591 4.549 3.960 -0.003 0.000 0.291 45 G HA3 0.591 4.549 3.960 -0.003 0.000 0.291 45 G C -2.208 172.662 174.900 -0.051 0.000 1.471 45 G CA -0.630 44.451 45.100 -0.033 0.000 0.798 45 G HN 0.135 nan 8.290 nan 0.000 0.504 46 L N 0.049 121.225 121.223 -0.079 0.000 2.666 46 L HA 0.769 5.108 4.340 -0.003 0.000 0.259 46 L C -0.454 176.346 176.870 -0.116 0.000 0.919 46 L CA -0.123 54.648 54.840 -0.114 0.000 0.927 46 L CB 1.723 43.690 42.059 -0.154 0.000 1.423 46 L HN 1.501 nan 8.230 nan 0.000 0.426 47 A N 3.053 125.795 122.820 -0.130 0.000 2.325 47 A HA 0.805 5.124 4.320 -0.003 0.000 0.333 47 A C 1.046 178.572 177.584 -0.097 0.000 1.155 47 A CA -0.022 51.971 52.037 -0.073 0.000 0.814 47 A CB 1.497 20.505 19.000 0.012 0.000 1.206 47 A HN 1.377 nan 8.150 nan 0.000 0.482 48 A N 1.135 123.918 122.820 -0.061 0.000 2.032 48 A HA -0.101 4.217 4.320 -0.003 0.000 0.221 48 A C 1.952 179.478 177.584 -0.096 0.000 1.165 48 A CA 2.700 54.689 52.037 -0.080 0.000 0.645 48 A CB -1.090 17.872 19.000 -0.063 0.000 0.807 48 A HN 0.837 nan 8.150 nan 0.000 0.453 49 T N 0.119 114.667 114.554 -0.010 0.000 2.833 49 T HA -0.170 4.178 4.350 -0.003 0.000 0.269 49 T C 1.872 176.595 174.700 0.040 0.000 1.054 49 T CA 1.586 63.746 62.100 0.100 0.000 1.135 49 T CB -0.271 68.746 68.868 0.247 0.000 0.869 49 T HN 0.676 nan 8.240 nan 0.000 0.466 50 Q N 0.685 120.444 119.800 -0.069 0.000 2.291 50 Q HA -0.039 4.299 4.340 -0.003 0.000 0.206 50 Q C 2.054 178.024 176.000 -0.049 0.000 0.976 50 Q CA 1.068 56.819 55.803 -0.087 0.000 0.875 50 Q CB -0.199 28.411 28.738 -0.214 0.000 0.927 50 Q HN 0.597 nan 8.270 nan 0.000 0.450 51 V N -3.352 116.515 119.914 -0.077 0.000 3.176 51 V HA 0.316 4.434 4.120 -0.003 0.000 0.332 51 V C 0.054 176.084 176.094 -0.107 0.000 1.414 51 V CA 0.109 62.363 62.300 -0.075 0.000 1.133 51 V CB -0.021 31.754 31.823 -0.080 0.000 1.088 51 V HN 0.310 nan 8.190 nan 0.000 0.473 52 N N -0.507 118.100 118.700 -0.154 0.000 2.829 52 N HA -0.153 4.585 4.740 -0.003 0.000 0.250 52 N C -0.493 174.686 175.510 -0.551 0.000 1.090 52 N CA 1.056 53.940 53.050 -0.277 0.000 0.781 52 N CB -1.360 37.088 38.487 -0.065 0.000 1.124 52 N HN 0.555 nan 8.380 nan 0.000 0.559 53 V N 2.092 121.675 119.914 -0.553 0.000 2.326 53 V HA 0.276 4.394 4.120 -0.003 0.000 0.281 53 V C -0.094 175.720 176.094 -0.467 0.000 1.015 53 V CA -0.732 61.326 62.300 -0.403 0.000 0.823 53 V CB 1.340 33.052 31.823 -0.185 0.000 1.009 53 V HN 0.205 nan 8.190 nan 0.000 0.436 54 H N 4.573 123.647 119.070 0.007 0.000 2.652 54 H HA 0.461 5.016 4.556 -0.003 0.000 0.233 54 H C -0.205 175.131 175.328 0.013 0.000 1.762 54 H CA -0.222 55.833 56.048 0.012 0.000 1.285 54 H CB 0.245 30.015 29.762 0.013 0.000 1.668 54 H HN 0.556 nan 8.280 nan 0.000 0.550 55 K N 1.369 121.803 120.400 0.056 0.000 2.435 55 K HA 0.419 4.737 4.320 -0.003 0.000 0.251 55 K C 0.062 176.690 176.600 0.047 0.000 0.954 55 K CA -0.966 55.348 56.287 0.045 0.000 0.820 55 K CB 2.531 35.042 32.500 0.017 0.000 1.292 55 K HN 0.284 nan 8.250 nan 0.000 0.436 56 R N 2.395 122.925 120.500 0.049 0.000 2.429 56 R HA 0.293 4.631 4.340 -0.003 0.000 0.302 56 R C -0.441 175.892 176.300 0.054 0.000 1.268 56 R CA 0.188 56.321 56.100 0.055 0.000 1.090 56 R CB -0.602 29.730 30.300 0.053 0.000 1.102 56 R HN 0.432 nan 8.270 nan 0.000 0.522 57 I N 2.345 122.943 120.570 0.047 0.000 2.571 57 I HA 0.238 4.406 4.170 -0.003 0.000 0.286 57 I C -0.746 175.391 176.117 0.033 0.000 1.134 57 I CA -0.971 60.354 61.300 0.042 0.000 1.052 57 I CB 2.337 40.341 38.000 0.006 0.000 1.237 57 I HN 0.113 nan 8.210 nan 0.000 0.435 58 V N 6.750 126.713 119.914 0.081 0.000 2.555 58 V HA 0.550 4.669 4.120 -0.003 0.000 0.302 58 V C -0.237 175.894 176.094 0.062 0.000 1.038 58 V CA -0.726 61.619 62.300 0.075 0.000 0.887 58 V CB 2.584 34.479 31.823 0.120 0.000 0.991 58 V HN 0.401 nan 8.190 nan 0.000 0.434 59 V N 5.339 125.200 119.914 -0.088 0.000 2.715 59 V HA 0.718 4.836 4.120 -0.003 0.000 0.310 59 V C -0.264 175.750 176.094 -0.134 0.000 1.054 59 V CA -0.439 61.677 62.300 -0.308 0.000 0.928 59 V CB 1.945 33.306 31.823 -0.770 0.000 1.007 59 V HN 0.923 nan 8.190 nan 0.000 0.437 60 M N 3.033 122.623 119.600 -0.016 0.000 2.643 60 M HA 0.488 4.966 4.480 -0.003 0.000 0.276 60 M C -2.610 173.841 176.300 0.252 0.000 1.200 60 M CA -0.441 54.936 55.300 0.128 0.000 0.863 60 M CB 2.515 35.256 32.600 0.235 0.000 1.711 60 M HN 0.693 nan 8.290 nan 0.000 0.492 61 D N 3.666 124.182 120.400 0.193 0.000 2.312 61 D HA 0.249 4.887 4.640 -0.003 0.000 0.229 61 D C -1.140 175.248 176.300 0.147 0.000 1.337 61 D CA -0.150 53.980 54.000 0.217 0.000 0.964 61 D CB 1.005 42.003 40.800 0.330 0.000 1.456 61 D HN 0.689 nan 8.370 nan 0.000 0.547 62 L N 2.306 123.594 121.223 0.109 0.000 2.779 62 L HA 0.151 4.489 4.340 -0.003 0.000 0.239 62 L C 0.767 177.671 176.870 0.058 0.000 1.245 62 L CA 0.005 54.884 54.840 0.065 0.000 1.064 62 L CB -0.445 41.639 42.059 0.042 0.000 1.350 62 L HN 0.199 nan 8.230 nan 0.000 0.455 63 S N -3.155 112.590 115.700 0.075 0.000 2.638 63 S HA 0.423 4.891 4.470 -0.003 0.000 0.302 63 S C 0.605 175.236 174.600 0.050 0.000 1.096 63 S CA -0.938 57.294 58.200 0.052 0.000 0.953 63 S CB 2.106 65.332 63.200 0.042 0.000 1.107 63 S HN 0.193 nan 8.310 nan 0.000 0.503 64 E N 1.227 121.443 120.200 0.027 0.000 1.998 64 E HA -0.113 4.236 4.350 -0.003 0.000 0.196 64 E C -0.259 176.344 176.600 0.004 0.000 1.003 64 E CA 1.642 58.052 56.400 0.016 0.000 0.829 64 E CB -0.472 29.230 29.700 0.004 0.000 0.777 64 E HN 0.906 nan 8.360 nan 0.000 0.460 65 D N 1.170 121.562 120.400 -0.013 0.000 2.345 65 D HA 0.020 4.659 4.640 -0.003 0.000 0.247 65 D C -0.260 176.008 176.300 -0.054 0.000 1.108 65 D CA -0.407 53.567 54.000 -0.043 0.000 0.894 65 D CB 0.523 41.296 40.800 -0.045 0.000 1.203 65 D HN -0.173 nan 8.370 nan 0.000 0.430 66 K N 1.302 121.622 120.400 -0.132 0.000 3.256 66 K HA -0.004 4.314 4.320 -0.003 0.000 0.285 66 K C 0.392 176.922 176.600 -0.116 0.000 1.086 66 K CA 0.044 56.216 56.287 -0.192 0.000 1.125 66 K CB -0.881 31.246 32.500 -0.622 0.000 1.292 66 K HN 0.550 nan 8.250 nan 0.000 0.312 67 S N -0.742 114.929 115.700 -0.048 0.000 2.539 67 S HA 0.112 4.580 4.470 -0.003 0.000 0.221 67 S C 0.435 175.024 174.600 -0.019 0.000 0.987 67 S CA -0.417 57.757 58.200 -0.044 0.000 0.929 67 S CB 0.354 63.529 63.200 -0.041 0.000 0.832 67 S HN 0.206 nan 8.310 nan 0.000 0.492 68 E N 2.884 123.097 120.200 0.022 0.000 3.167 68 E HA 0.267 4.615 4.350 -0.003 0.000 0.210 68 E C -2.766 173.874 176.600 0.067 0.000 1.004 68 E CA -1.877 54.543 56.400 0.033 0.000 1.256 68 E CB 0.749 30.478 29.700 0.048 0.000 1.193 68 E HN 0.498 nan 8.360 nan 0.000 0.448 69 P HA -0.018 nan 4.420 nan 0.000 0.261 69 P C -0.056 177.321 177.300 0.128 0.000 1.203 69 P CA 0.269 63.390 63.100 0.035 0.000 0.767 69 P CB 0.478 31.930 31.700 -0.413 0.000 0.785 70 R N 2.612 123.275 120.500 0.272 0.000 2.562 70 R HA 0.583 4.922 4.340 -0.003 0.000 0.298 70 R C -0.614 175.746 176.300 0.101 0.000 0.961 70 R CA -1.091 55.056 56.100 0.079 0.000 0.881 70 R CB 1.926 32.254 30.300 0.047 0.000 1.159 70 R HN 0.231 nan 8.270 nan 0.000 0.450 71 V N 3.978 123.821 119.914 -0.118 0.000 2.495 71 V HA 0.522 4.640 4.120 -0.003 0.000 0.298 71 V C -0.818 175.141 176.094 -0.224 0.000 1.031 71 V CA -0.658 61.604 62.300 -0.064 0.000 0.871 71 V CB 1.516 33.362 31.823 0.038 0.000 0.988 71 V HN 0.527 nan 8.190 nan 0.000 0.432 72 F N 4.914 124.943 119.950 0.131 0.000 2.496 72 F HA 0.611 5.136 4.527 -0.003 0.000 0.341 72 F C -0.005 175.846 175.800 0.084 0.000 1.134 72 F CA -0.335 57.764 58.000 0.166 0.000 0.968 72 F CB 1.408 40.486 39.000 0.129 0.000 1.205 72 F HN 0.223 nan 8.300 nan 0.000 0.436 73 I N 3.595 124.298 120.570 0.221 0.000 2.441 73 I HA 0.270 4.438 4.170 -0.003 0.000 0.295 73 I C -0.303 175.869 176.117 0.092 0.000 0.994 73 I CA -0.918 60.459 61.300 0.128 0.000 1.144 73 I CB 1.490 39.545 38.000 0.092 0.000 1.314 73 I HN 0.554 nan 8.210 nan 0.000 0.445 74 N N 3.418 122.161 118.700 0.071 0.000 2.705 74 N HA -0.125 4.613 4.740 -0.003 0.000 0.255 74 N C -2.380 173.154 175.510 0.041 0.000 1.008 74 N CA 0.310 53.387 53.050 0.045 0.000 0.742 74 N CB -1.295 37.208 38.487 0.025 0.000 0.906 74 N HN 0.407 nan 8.380 nan 0.000 0.541 75 P HA 0.228 nan 4.420 nan 0.000 0.274 75 P C -0.204 177.131 177.300 0.059 0.000 1.256 75 P CA 0.274 63.415 63.100 0.069 0.000 0.795 75 P CB 0.878 32.630 31.700 0.086 0.000 1.038 76 E N -0.229 120.016 120.200 0.075 0.000 2.472 76 E HA 0.490 4.838 4.350 -0.003 0.000 0.290 76 E C -1.492 175.189 176.600 0.136 0.000 1.059 76 E CA -0.841 55.602 56.400 0.071 0.000 0.861 76 E CB 0.561 30.254 29.700 -0.012 0.000 1.213 76 E HN 0.426 nan 8.360 nan 0.000 0.425 77 F N -0.452 119.470 119.950 -0.045 0.000 2.629 77 F HA 0.816 5.342 4.527 -0.002 0.000 0.316 77 F C -1.117 174.667 175.800 -0.027 0.000 1.081 77 F CA -0.947 57.028 58.000 -0.041 0.000 0.954 77 F CB 2.081 41.048 39.000 -0.056 0.000 1.337 77 F HN 0.388 nan 8.300 nan 0.000 0.474 78 E N 1.315 121.522 120.200 0.012 0.000 2.275 78 E HA 0.353 4.701 4.350 -0.003 0.000 0.270 78 E C -2.916 173.724 176.600 0.067 0.000 0.882 78 E CA -2.327 54.024 56.400 -0.081 0.000 0.758 78 E CB 2.532 32.203 29.700 -0.050 0.000 1.195 78 E HN 0.317 nan 8.360 nan 0.000 0.419 79 P HA 0.093 nan 4.420 nan 0.000 0.275 79 P C 0.137 177.464 177.300 0.046 0.000 1.276 79 P CA 0.088 63.239 63.100 0.085 0.000 0.782 79 P CB 0.428 32.166 31.700 0.063 0.000 0.851 80 L N 1.492 122.747 121.223 0.053 0.000 2.599 80 L HA 0.105 4.444 4.340 -0.003 0.000 0.230 80 L C 1.069 177.955 176.870 0.028 0.000 1.141 80 L CA 0.815 55.676 54.840 0.035 0.000 0.877 80 L CB -0.113 41.969 42.059 0.038 0.000 1.009 80 L HN 0.395 nan 8.230 nan 0.000 0.447 81 T N -1.734 112.838 114.554 0.030 0.000 2.853 81 T HA 0.186 4.534 4.350 -0.003 0.000 0.311 81 T C 0.248 174.962 174.700 0.024 0.000 1.307 81 T CA -0.548 61.567 62.100 0.024 0.000 1.019 81 T CB 1.722 70.603 68.868 0.023 0.000 1.264 81 T HN -0.055 nan 8.240 nan 0.000 0.497 82 E N 1.479 121.690 120.200 0.018 0.000 2.511 82 E HA 0.068 4.417 4.350 -0.003 0.000 0.196 82 E C -0.120 176.491 176.600 0.018 0.000 1.066 82 E CA 0.240 56.651 56.400 0.017 0.000 0.871 82 E CB 0.060 29.768 29.700 0.013 0.000 0.863 82 E HN 0.534 nan 8.360 nan 0.000 0.520 83 D N 0.672 121.083 120.400 0.019 0.000 2.372 83 D HA 0.114 4.752 4.640 -0.003 0.000 0.243 83 D C 0.584 176.894 176.300 0.018 0.000 1.121 83 D CA 0.446 54.456 54.000 0.017 0.000 0.898 83 D CB 0.873 41.683 40.800 0.016 0.000 1.202 83 D HN -0.141 nan 8.370 nan 0.000 0.428 84 M N 0.890 120.499 119.600 0.015 0.000 2.761 84 M HA 0.377 4.855 4.480 -0.003 0.000 0.305 84 M C -0.678 175.630 176.300 0.012 0.000 1.235 84 M CA -0.700 54.607 55.300 0.012 0.000 0.850 84 M CB 1.779 34.385 32.600 0.011 0.000 1.744 84 M HN 0.297 nan 8.290 nan 0.000 0.480 85 D N 0.084 120.490 120.400 0.010 0.000 2.927 85 D HA 0.517 5.155 4.640 -0.003 0.000 0.219 85 D C -1.169 175.152 176.300 0.035 0.000 1.248 85 D CA -0.038 53.977 54.000 0.024 0.000 0.861 85 D CB 1.524 42.339 40.800 0.025 0.000 1.677 85 D HN 0.626 nan 8.370 nan 0.000 0.511 86 Q N 2.170 121.998 119.800 0.048 0.000 2.278 86 Q HA 0.570 4.909 4.340 -0.003 0.000 0.257 86 Q C -1.711 174.349 176.000 0.100 0.000 0.928 86 Q CA -0.533 55.301 55.803 0.052 0.000 0.932 86 Q CB 1.370 30.121 28.738 0.023 0.000 1.221 86 Q HN 0.575 nan 8.270 nan 0.000 0.434 87 Y N 0.765 121.043 120.300 -0.038 0.000 2.433 87 Y HA 0.346 4.895 4.550 -0.003 0.000 0.337 87 Y C -0.085 175.790 175.900 -0.042 0.000 1.026 87 Y CA -0.656 57.416 58.100 -0.046 0.000 1.037 87 Y CB 2.646 41.066 38.460 -0.066 0.000 1.245 87 Y HN 0.739 nan 8.280 nan 0.000 0.443 88 Q N 5.256 124.862 119.800 -0.323 0.000 2.431 88 Q HA 0.174 4.512 4.340 -0.003 0.000 0.234 88 Q C -0.962 175.020 176.000 -0.030 0.000 1.203 88 Q CA 0.023 55.742 55.803 -0.141 0.000 0.902 88 Q CB 0.328 28.949 28.738 -0.195 0.000 1.455 88 Q HN 0.659 nan 8.270 nan 0.000 0.515 89 E N 1.658 121.880 120.200 0.036 0.000 2.277 89 E HA 0.540 4.889 4.350 -0.003 0.000 0.274 89 E C -0.224 176.155 176.600 -0.369 0.000 1.022 89 E CA -0.580 55.761 56.400 -0.097 0.000 0.853 89 E CB 1.493 31.084 29.700 -0.181 0.000 1.086 89 E HN 0.645 nan 8.360 nan 0.000 0.397 90 G N 0.275 108.949 108.800 -0.210 0.000 2.685 90 G HA2 0.557 4.515 3.960 -0.003 0.000 0.298 90 G HA3 0.557 4.515 3.960 -0.003 0.000 0.298 90 G C -1.457 173.350 174.900 -0.154 0.000 1.277 90 G CA -0.455 44.588 45.100 -0.095 0.000 0.986 90 G HN 0.615 nan 8.290 nan 0.000 0.487 91 C N 0.518 119.875 119.300 0.095 0.000 2.985 91 C HA 0.476 4.934 4.460 -0.003 0.000 0.332 91 C C 1.339 176.486 174.990 0.263 0.000 1.164 91 C CA -0.686 58.513 59.018 0.302 0.000 1.347 91 C CB 0.397 28.509 27.740 0.621 0.000 1.764 91 C HN 0.724 nan 8.230 nan 0.000 0.489 92 L N 2.946 124.301 121.223 0.219 0.000 2.376 92 L HA 0.025 4.364 4.340 -0.003 0.000 0.219 92 L C 1.997 178.972 176.870 0.174 0.000 1.133 92 L CA 1.100 56.034 54.840 0.157 0.000 0.816 92 L CB -0.277 41.839 42.059 0.095 0.000 0.933 92 L HN 0.780 nan 8.230 nan 0.000 0.449 93 S N -1.207 114.634 115.700 0.235 0.000 2.535 93 S HA 0.129 4.597 4.470 -0.003 0.000 0.214 93 S C 0.732 175.512 174.600 0.300 0.000 0.980 93 S CA -0.019 58.325 58.200 0.241 0.000 0.907 93 S CB 0.717 64.064 63.200 0.245 0.000 0.790 93 S HN 0.097 nan 8.310 nan 0.000 0.510 94 V N 3.812 123.928 119.914 0.335 0.000 2.502 94 V HA 0.261 4.379 4.120 -0.003 0.000 0.261 94 V C -2.743 173.574 176.094 0.372 0.000 0.996 94 V CA -1.781 60.748 62.300 0.382 0.000 1.095 94 V CB 0.705 32.729 31.823 0.335 0.000 1.325 94 V HN 0.135 nan 8.190 nan 0.000 0.574 95 P HA 0.269 nan 4.420 nan 0.000 0.271 95 P C 0.994 178.204 177.300 -0.149 0.000 1.220 95 P CA 1.474 64.625 63.100 0.086 0.000 0.768 95 P CB 1.499 33.267 31.700 0.113 0.000 0.848 96 G N 2.557 111.146 108.800 -0.352 0.000 2.254 96 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.225 96 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.225 96 G C -0.277 174.049 174.900 -0.958 0.000 1.003 96 G CA -0.458 44.290 45.100 -0.587 0.000 0.622 96 G HN 0.451 nan 8.290 nan 0.000 0.507 97 F N 0.606 120.250 119.950 -0.510 0.000 2.436 97 F HA 0.752 5.277 4.527 -0.003 0.000 0.340 97 F C -0.118 175.327 175.800 -0.592 0.000 1.113 97 F CA -1.042 56.745 58.000 -0.355 0.000 1.022 97 F CB 1.359 40.345 39.000 -0.023 0.000 1.128 97 F HN 0.043 nan 8.300 nan 0.000 0.466 98 Y N 1.549 122.050 120.300 0.335 0.000 2.331 98 Y HA 0.461 5.009 4.550 -0.003 0.000 0.326 98 Y C -0.521 175.498 175.900 0.197 0.000 1.020 98 Y CA -1.086 57.108 58.100 0.157 0.000 1.136 98 Y CB 1.364 39.840 38.460 0.027 0.000 1.157 98 Y HN 0.416 nan 8.280 nan 0.000 0.444 99 E N 1.875 122.293 120.200 0.363 0.000 2.238 99 E HA 0.152 4.500 4.350 -0.003 0.000 0.267 99 E C -0.884 175.838 176.600 0.203 0.000 0.887 99 E CA -0.956 55.631 56.400 0.311 0.000 0.769 99 E CB 2.161 32.100 29.700 0.399 0.000 1.187 99 E HN 0.615 nan 8.360 nan 0.000 0.416 100 N N 2.111 120.890 118.700 0.132 0.000 2.423 100 N HA 0.033 4.772 4.740 -0.003 0.000 0.275 100 N C -0.799 174.771 175.510 0.100 0.000 1.283 100 N CA 0.139 53.236 53.050 0.078 0.000 0.932 100 N CB 0.429 38.942 38.487 0.043 0.000 1.185 100 N HN 0.092 nan 8.380 nan 0.000 0.483 101 V N 3.241 123.213 119.914 0.098 0.000 2.472 101 V HA 0.126 4.244 4.120 -0.003 0.000 0.290 101 V C 0.052 176.135 176.094 -0.019 0.000 1.037 101 V CA -0.718 61.608 62.300 0.043 0.000 0.908 101 V CB 1.679 33.524 31.823 0.037 0.000 0.985 101 V HN 0.569 nan 8.190 nan 0.000 0.454 102 D N 3.762 124.117 120.400 -0.075 0.000 2.274 102 D HA 0.586 5.225 4.640 -0.003 0.000 0.239 102 D C -0.178 176.046 176.300 -0.126 0.000 1.104 102 D CA -0.234 53.728 54.000 -0.062 0.000 0.840 102 D CB 0.598 41.384 40.800 -0.024 0.000 1.100 102 D HN 0.479 nan 8.370 nan 0.000 0.477 103 R N 3.232 123.684 120.500 -0.079 0.000 2.774 103 R HA 0.427 4.765 4.340 -0.003 0.000 0.272 103 R C -2.656 173.629 176.300 -0.024 0.000 1.000 103 R CA -2.077 53.978 56.100 -0.075 0.000 0.906 103 R CB 1.642 31.877 30.300 -0.108 0.000 1.227 103 R HN 0.267 nan 8.270 nan 0.000 0.468 104 P HA -0.028 nan 4.420 nan 0.000 0.265 104 P C -0.133 177.169 177.300 0.004 0.000 1.193 104 P CA 0.353 63.470 63.100 0.029 0.000 0.765 104 P CB 0.663 32.414 31.700 0.086 0.000 0.823 105 Q N 1.883 121.687 119.800 0.006 0.000 2.020 105 Q HA -0.114 4.225 4.340 -0.003 0.000 0.198 105 Q C 0.590 176.586 176.000 -0.006 0.000 0.974 105 Q CA 1.325 57.125 55.803 -0.005 0.000 0.829 105 Q CB -0.008 28.733 28.738 0.005 0.000 0.894 105 Q HN 0.318 nan 8.270 nan 0.000 0.433 106 K N 1.079 121.488 120.400 0.015 0.000 2.367 106 K HA 0.314 4.632 4.320 -0.003 0.000 0.263 106 K C -1.156 175.476 176.600 0.053 0.000 1.000 106 K CA -0.474 55.827 56.287 0.023 0.000 0.891 106 K CB 1.352 33.867 32.500 0.024 0.000 1.117 106 K HN -0.015 nan 8.250 nan 0.000 0.443 107 V N 0.898 120.848 119.914 0.060 0.000 3.046 107 V HA 0.666 4.784 4.120 -0.003 0.000 0.316 107 V C -0.955 175.208 176.094 0.115 0.000 1.104 107 V CA -1.213 61.170 62.300 0.138 0.000 1.006 107 V CB 1.758 33.718 31.823 0.228 0.000 1.058 107 V HN 0.814 nan 8.190 nan 0.000 0.440 108 R N 2.326 122.916 120.500 0.149 0.000 2.275 108 R HA 0.656 4.994 4.340 -0.003 0.000 0.326 108 R C -0.793 175.593 176.300 0.144 0.000 0.973 108 R CA -0.575 55.594 56.100 0.115 0.000 0.854 108 R CB 0.713 31.061 30.300 0.080 0.000 1.156 108 R HN 0.858 nan 8.270 nan 0.000 0.487 109 I N 3.089 123.736 120.570 0.129 0.000 2.720 109 I HA 0.206 4.374 4.170 -0.003 0.000 0.287 109 I C 0.137 176.297 176.117 0.072 0.000 1.090 109 I CA -0.144 61.228 61.300 0.121 0.000 1.384 109 I CB 0.976 39.044 38.000 0.114 0.000 1.420 109 I HN 0.535 nan 8.210 nan 0.000 0.575 110 K N 3.656 124.058 120.400 0.005 0.000 2.619 110 K HA 0.725 5.044 4.320 -0.003 0.000 0.251 110 K C -1.408 175.071 176.600 -0.201 0.000 0.987 110 K CA -0.250 55.963 56.287 -0.123 0.000 0.844 110 K CB 1.762 34.227 32.500 -0.059 0.000 1.237 110 K HN 0.809 nan 8.250 nan 0.000 0.447 111 A N 3.576 126.079 122.820 -0.529 0.000 3.742 111 A HA 0.777 5.096 4.320 -0.003 0.000 0.282 111 A C -1.841 175.457 177.584 -0.477 0.000 1.117 111 A CA -0.771 51.018 52.037 -0.414 0.000 0.624 111 A CB 0.931 19.862 19.000 -0.115 0.000 1.548 111 A HN 0.469 nan 8.150 nan 0.000 0.723 112 L N 1.541 122.682 121.223 -0.138 0.000 2.438 112 L HA 0.393 4.731 4.340 -0.003 0.000 0.270 112 L C -0.942 176.124 176.870 0.328 0.000 0.972 112 L CA -0.997 53.901 54.840 0.097 0.000 0.831 112 L CB 1.944 44.043 42.059 0.067 0.000 1.273 112 L HN 0.963 nan 8.230 nan 0.000 0.405 113 D N 2.582 123.244 120.400 0.437 0.000 2.314 113 D HA -0.005 4.633 4.640 -0.003 0.000 0.252 113 D C 1.223 177.580 176.300 0.095 0.000 1.295 113 D CA -0.413 53.705 54.000 0.197 0.000 0.995 113 D CB 0.491 41.281 40.800 -0.016 0.000 1.125 113 D HN 0.508 nan 8.370 nan 0.000 0.537 114 R N -0.279 120.242 120.500 0.034 0.000 2.249 114 R HA -0.146 4.192 4.340 -0.003 0.000 0.230 114 R C 0.136 176.463 176.300 0.044 0.000 1.121 114 R CA 1.269 57.396 56.100 0.046 0.000 0.997 114 R CB -0.702 29.623 30.300 0.042 0.000 0.867 114 R HN 0.479 nan 8.270 nan 0.000 0.465 115 D N -0.047 120.378 120.400 0.041 0.000 2.367 115 D HA 0.100 4.739 4.640 -0.003 0.000 0.207 115 D C 0.822 177.151 176.300 0.048 0.000 1.034 115 D CA 0.998 55.021 54.000 0.038 0.000 0.861 115 D CB 0.586 41.403 40.800 0.027 0.000 0.943 115 D HN 0.495 nan 8.370 nan 0.000 0.515 116 G N 1.718 110.559 108.800 0.068 0.000 2.140 116 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.211 116 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.211 116 G C -0.335 174.611 174.900 0.076 0.000 1.013 116 G CA -0.479 44.663 45.100 0.070 0.000 0.705 116 G HN 0.293 nan 8.290 nan 0.000 0.508 117 N N 1.551 120.314 118.700 0.105 0.000 2.438 117 N HA 0.540 5.278 4.740 -0.003 0.000 0.282 117 N C -2.730 172.878 175.510 0.164 0.000 1.037 117 N CA -1.638 51.477 53.050 0.109 0.000 0.942 117 N CB 1.596 40.142 38.487 0.098 0.000 1.136 117 N HN 0.054 nan 8.380 nan 0.000 0.481 118 P HA 0.086 nan 4.420 nan 0.000 0.268 118 P C -1.199 176.190 177.300 0.148 0.000 1.205 118 P CA 0.068 63.193 63.100 0.043 0.000 0.771 118 P CB 0.288 31.993 31.700 0.009 0.000 0.858 119 F N -0.987 118.986 119.950 0.038 0.000 2.631 119 F HA 0.659 5.184 4.527 -0.002 0.000 0.308 119 F C -0.893 174.947 175.800 0.066 0.000 1.097 119 F CA -1.114 56.910 58.000 0.039 0.000 0.952 119 F CB 1.619 40.631 39.000 0.021 0.000 1.307 119 F HN 0.183 nan 8.300 nan 0.000 0.450 120 E N 1.105 121.431 120.200 0.211 0.000 2.336 120 E HA 0.575 4.923 4.350 -0.003 0.000 0.267 120 E C -1.471 175.277 176.600 0.247 0.000 0.906 120 E CA -1.051 55.426 56.400 0.128 0.000 0.781 120 E CB 3.186 32.929 29.700 0.073 0.000 1.261 120 E HN 0.745 nan 8.360 nan 0.000 0.436 121 E N 0.639 120.963 120.200 0.208 0.000 2.437 121 E HA 0.385 4.734 4.350 -0.003 0.000 0.280 121 E C -1.862 174.823 176.600 0.141 0.000 1.044 121 E CA -0.647 55.876 56.400 0.206 0.000 0.826 121 E CB 2.423 32.307 29.700 0.307 0.000 1.358 121 E HN 0.193 nan 8.360 nan 0.000 0.459 122 V N 1.540 121.521 119.914 0.112 0.000 2.376 122 V HA 0.602 4.720 4.120 -0.003 0.000 0.287 122 V C -0.293 175.839 176.094 0.064 0.000 1.015 122 V CA -0.443 61.905 62.300 0.080 0.000 0.834 122 V CB 0.957 32.817 31.823 0.062 0.000 1.001 122 V HN 0.698 nan 8.190 nan 0.000 0.428 123 A N 4.834 127.681 122.820 0.045 0.000 2.303 123 A HA 0.921 5.239 4.320 -0.003 0.000 0.317 123 A C -0.201 177.377 177.584 -0.011 0.000 1.149 123 A CA -0.362 51.680 52.037 0.009 0.000 0.822 123 A CB 0.937 19.914 19.000 -0.038 0.000 1.131 123 A HN 0.845 nan 8.150 nan 0.000 0.493 124 E N -0.180 120.007 120.200 -0.022 0.000 2.456 124 E HA 0.569 4.917 4.350 -0.003 0.000 0.278 124 E C 0.417 176.989 176.600 -0.046 0.000 1.034 124 E CA -0.461 55.923 56.400 -0.027 0.000 0.846 124 E CB 1.634 31.331 29.700 -0.006 0.000 1.460 124 E HN 1.540 nan 8.360 nan 0.000 0.463 125 G N 0.466 109.239 108.800 -0.046 0.000 2.582 125 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.288 125 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.288 125 G C 0.567 175.388 174.900 -0.131 0.000 1.247 125 G CA 0.464 45.528 45.100 -0.060 0.000 0.972 125 G HN 0.421 nan 8.290 nan 0.000 0.557 126 L N -0.250 120.890 121.223 -0.138 0.000 2.093 126 L HA 0.142 4.481 4.340 -0.003 0.000 0.208 126 L C 2.725 179.475 176.870 -0.201 0.000 1.085 126 L CA 2.766 57.472 54.840 -0.223 0.000 0.755 126 L CB -0.755 41.210 42.059 -0.156 0.000 0.904 126 L HN 0.727 nan 8.230 nan 0.000 0.435 127 L N -0.458 120.690 121.223 -0.125 0.000 2.046 127 L HA -0.074 4.265 4.340 -0.003 0.000 0.208 127 L C 2.462 179.218 176.870 -0.190 0.000 1.077 127 L CA 2.020 56.792 54.840 -0.113 0.000 0.747 127 L CB -1.066 40.976 42.059 -0.029 0.000 0.896 127 L HN 0.225 nan 8.230 nan 0.000 0.432 128 A N -0.798 121.912 122.820 -0.183 0.000 1.845 128 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 128 A C 2.232 179.626 177.584 -0.318 0.000 1.195 128 A CA 2.327 54.223 52.037 -0.235 0.000 0.616 128 A CB -1.253 17.653 19.000 -0.158 0.000 0.832 128 A HN 0.305 nan 8.150 nan 0.000 0.443 129 V N -0.896 118.847 119.914 -0.285 0.000 2.287 129 V HA -0.342 3.776 4.120 -0.003 0.000 0.248 129 V C 2.703 178.633 176.094 -0.273 0.000 1.053 129 V CA 2.042 64.161 62.300 -0.302 0.000 1.027 129 V CB -1.438 30.132 31.823 -0.422 0.000 0.646 129 V HN 0.794 nan 8.190 nan 0.000 0.447 130 C N 1.083 120.219 119.300 -0.273 0.000 2.432 130 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 130 C C 2.717 177.591 174.990 -0.192 0.000 1.249 130 C CA 1.349 60.243 59.018 -0.205 0.000 1.725 130 C CB -1.088 26.544 27.740 -0.181 0.000 2.028 130 C HN 0.705 nan 8.230 nan 0.000 0.477 131 I N 0.513 120.886 120.570 -0.328 0.000 2.454 131 I HA -0.181 3.987 4.170 -0.003 0.000 0.254 131 I C 2.264 178.136 176.117 -0.408 0.000 1.156 131 I CA 1.705 62.753 61.300 -0.419 0.000 1.433 131 I CB -1.084 36.560 38.000 -0.594 0.000 1.082 131 I HN 0.427 nan 8.210 nan 0.000 0.432 132 Q N 0.222 119.703 119.800 -0.532 0.000 2.083 132 Q HA -0.214 4.125 4.340 -0.003 0.000 0.198 132 Q C 2.221 178.165 176.000 -0.093 0.000 0.969 132 Q CA 1.792 57.292 55.803 -0.504 0.000 0.838 132 Q CB -0.489 27.931 28.738 -0.530 0.000 0.900 132 Q HN 0.729 nan 8.270 nan 0.000 0.436 133 H N 0.580 119.557 119.070 -0.155 0.000 2.457 133 H HA -0.062 4.493 4.556 -0.003 0.000 0.294 133 H C 1.626 176.960 175.328 0.010 0.000 1.064 133 H CA 1.147 57.162 56.048 -0.055 0.000 1.330 133 H CB 0.484 30.213 29.762 -0.056 0.000 1.395 133 H HN 0.113 nan 8.280 nan 0.000 0.541 134 E N -0.499 119.786 120.200 0.143 0.000 2.140 134 E HA -0.052 4.296 4.350 -0.003 0.000 0.191 134 E C 2.354 179.026 176.600 0.120 0.000 0.973 134 E CA 0.712 57.227 56.400 0.192 0.000 0.829 134 E CB -0.403 29.353 29.700 0.094 0.000 0.781 134 E HN 0.518 nan 8.360 nan 0.000 0.466 135 C N 1.653 120.993 119.300 0.066 0.000 2.448 135 C HA -0.034 4.424 4.460 -0.003 0.000 0.280 135 C C 2.095 177.143 174.990 0.096 0.000 1.398 135 C CA 0.105 59.191 59.018 0.114 0.000 1.774 135 C CB -0.623 27.253 27.740 0.228 0.000 1.888 135 C HN 0.330 nan 8.230 nan 0.000 0.519 136 D N 0.068 120.490 120.400 0.036 0.000 2.117 136 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 136 D C 2.007 178.256 176.300 -0.085 0.000 0.982 136 D CA 1.154 55.130 54.000 -0.040 0.000 0.828 136 D CB -0.517 40.211 40.800 -0.120 0.000 0.967 136 D HN 0.540 nan 8.370 nan 0.000 0.464 137 H N 0.429 119.487 119.070 -0.019 0.000 2.390 137 H HA -0.056 4.498 4.556 -0.003 0.000 0.298 137 H C 2.275 177.620 175.328 0.029 0.000 1.106 137 H CA 0.726 56.772 56.048 -0.003 0.000 1.297 137 H CB -0.208 29.558 29.762 0.008 0.000 1.375 137 H HN 0.208 nan 8.280 nan 0.000 0.509 138 L N 0.362 121.675 121.223 0.151 0.000 2.275 138 L HA -0.118 4.220 4.340 -0.003 0.000 0.215 138 L C 1.323 178.234 176.870 0.067 0.000 1.119 138 L CA 0.740 55.646 54.840 0.110 0.000 0.790 138 L CB -0.182 41.932 42.059 0.092 0.000 0.919 138 L HN 0.181 nan 8.230 nan 0.000 0.443 139 N N -0.150 118.575 118.700 0.041 0.000 2.236 139 N HA 0.098 4.836 4.740 -0.003 0.000 0.196 139 N C 1.319 176.821 175.510 -0.013 0.000 1.114 139 N CA 0.929 53.984 53.050 0.009 0.000 0.859 139 N CB 1.152 39.639 38.487 0.001 0.000 0.982 139 N HN 0.334 nan 8.380 nan 0.000 0.493 140 G N 0.665 109.463 108.800 -0.003 0.000 2.157 140 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.239 140 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.239 140 G C 0.021 174.884 174.900 -0.061 0.000 0.982 140 G CA -0.167 44.923 45.100 -0.017 0.000 0.650 140 G HN 0.277 nan 8.290 nan 0.000 0.527 141 K N -0.262 120.073 120.400 -0.108 0.000 2.087 141 K HA 0.805 5.123 4.320 -0.003 0.000 0.255 141 K C 0.060 176.497 176.600 -0.272 0.000 0.988 141 K CA -0.403 55.772 56.287 -0.187 0.000 0.915 141 K CB 1.379 33.770 32.500 -0.182 0.000 1.043 141 K HN 0.201 nan 8.250 nan 0.000 0.457 142 L N 1.602 122.648 121.223 -0.295 0.000 2.371 142 L HA 0.332 4.671 4.340 -0.003 0.000 0.262 142 L C 0.976 177.730 176.870 -0.193 0.000 1.006 142 L CA -0.852 53.798 54.840 -0.318 0.000 0.818 142 L CB 1.256 43.066 42.059 -0.414 0.000 1.354 142 L HN 0.709 nan 8.230 nan 0.000 0.415 143 F N 0.597 120.483 119.950 -0.106 0.000 2.307 143 F HA -0.122 4.403 4.527 -0.003 0.000 0.301 143 F C 1.725 177.584 175.800 0.099 0.000 1.076 143 F CA 0.986 59.077 58.000 0.153 0.000 1.383 143 F CB -0.769 38.335 39.000 0.174 0.000 1.055 143 F HN 0.222 nan 8.300 nan 0.000 0.526 144 V N -1.888 117.511 119.914 -0.859 0.000 3.305 144 V HA -0.104 4.015 4.120 -0.003 0.000 0.269 144 V C 0.876 176.713 176.094 -0.429 0.000 1.157 144 V CA 1.578 63.417 62.300 -0.768 0.000 1.157 144 V CB -0.905 30.276 31.823 -1.071 0.000 0.772 144 V HN 0.221 nan 8.190 nan 0.000 0.498 145 D N -0.799 119.370 120.400 -0.386 0.000 2.339 145 D HA 0.108 4.746 4.640 -0.003 0.000 0.217 145 D C 1.199 177.257 176.300 -0.404 0.000 1.050 145 D CA 0.651 54.419 54.000 -0.387 0.000 0.856 145 D CB -0.001 40.530 40.800 -0.448 0.000 0.922 145 D HN 0.675 nan 8.370 nan 0.000 0.518 146 Y N -0.058 120.188 120.300 -0.091 0.000 2.458 146 Y HA 0.251 4.799 4.550 -0.003 0.000 0.256 146 Y C 1.028 176.912 175.900 -0.027 0.000 1.159 146 Y CA -0.208 57.874 58.100 -0.030 0.000 1.261 146 Y CB 0.672 39.144 38.460 0.021 0.000 1.119 146 Y HN -0.200 nan 8.280 nan 0.000 0.524 147 L N -0.005 121.242 121.223 0.040 0.000 2.416 147 L HA 0.328 4.666 4.340 -0.003 0.000 0.262 147 L C 0.813 177.670 176.870 -0.021 0.000 1.093 147 L CA -0.964 53.880 54.840 0.007 0.000 0.801 147 L CB 0.923 42.945 42.059 -0.061 0.000 1.191 147 L HN 0.051 nan 8.230 nan 0.000 0.459 148 S N -0.826 114.868 115.700 -0.010 0.000 2.596 148 S HA 0.043 4.511 4.470 -0.003 0.000 0.260 148 S C 0.935 175.515 174.600 -0.032 0.000 1.336 148 S CA -0.376 57.815 58.200 -0.015 0.000 0.993 148 S CB 0.978 64.176 63.200 -0.003 0.000 0.923 148 S HN 0.636 nan 8.310 nan 0.000 0.567 149 T N 1.047 115.585 114.554 -0.027 0.000 2.777 149 T HA -0.029 4.319 4.350 -0.003 0.000 0.266 149 T C 1.609 176.293 174.700 -0.028 0.000 1.040 149 T CA 0.980 63.062 62.100 -0.029 0.000 1.141 149 T CB -0.413 68.440 68.868 -0.024 0.000 0.868 149 T HN 0.353 nan 8.240 nan 0.000 0.444 150 L N 1.080 122.289 121.223 -0.022 0.000 2.093 150 L HA 0.109 4.447 4.340 -0.003 0.000 0.208 150 L C 2.370 179.224 176.870 -0.027 0.000 1.085 150 L CA 1.589 56.417 54.840 -0.021 0.000 0.755 150 L CB -0.645 41.406 42.059 -0.012 0.000 0.904 150 L HN 0.145 nan 8.230 nan 0.000 0.435 151 K N -0.624 119.759 120.400 -0.028 0.000 2.057 151 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 151 K C 2.367 178.920 176.600 -0.078 0.000 1.050 151 K CA 1.038 57.303 56.287 -0.037 0.000 0.935 151 K CB 0.023 32.510 32.500 -0.021 0.000 0.715 151 K HN 0.094 nan 8.250 nan 0.000 0.439 152 R N 0.402 120.854 120.500 -0.080 0.000 2.115 152 R HA -0.137 4.201 4.340 -0.003 0.000 0.226 152 R C 1.482 177.762 176.300 -0.033 0.000 1.100 152 R CA 1.893 57.934 56.100 -0.098 0.000 0.980 152 R CB -0.108 30.139 30.300 -0.090 0.000 0.875 152 R HN 0.174 nan 8.270 nan 0.000 0.445 153 D N -0.080 120.299 120.400 -0.035 0.000 2.149 153 D HA -0.109 4.529 4.640 -0.003 0.000 0.201 153 D C 1.980 178.242 176.300 -0.064 0.000 0.972 153 D CA 0.804 54.781 54.000 -0.038 0.000 0.835 153 D CB 0.087 40.865 40.800 -0.037 0.000 0.966 153 D HN 0.075 nan 8.370 nan 0.000 0.476 154 R N -0.371 120.090 120.500 -0.066 0.000 2.127 154 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 154 R C 1.586 177.817 176.300 -0.116 0.000 1.134 154 R CA 0.892 56.954 56.100 -0.062 0.000 0.975 154 R CB -0.077 30.200 30.300 -0.038 0.000 0.865 154 R HN 0.208 nan 8.270 nan 0.000 0.447 155 I N 0.240 120.681 120.570 -0.215 0.000 2.235 155 I HA -0.153 4.015 4.170 -0.003 0.000 0.241 155 I C 2.515 178.483 176.117 -0.249 0.000 1.085 155 I CA 1.126 62.137 61.300 -0.482 0.000 1.378 155 I CB -0.701 36.892 38.000 -0.679 0.000 1.076 155 I HN 0.099 nan 8.210 nan 0.000 0.415 156 R N 0.835 121.291 120.500 -0.073 0.000 2.103 156 R HA -0.222 4.116 4.340 -0.003 0.000 0.242 156 R C 2.094 178.260 176.300 -0.223 0.000 1.142 156 R CA 1.497 57.462 56.100 -0.225 0.000 0.960 156 R CB -0.024 30.094 30.300 -0.303 0.000 0.858 156 R HN 0.125 nan 8.270 nan 0.000 0.439 157 K N 1.078 121.391 120.400 -0.145 0.000 2.001 157 K HA -0.105 4.214 4.320 -0.003 0.000 0.208 157 K C 2.028 178.574 176.600 -0.090 0.000 1.048 157 K CA 1.392 57.612 56.287 -0.110 0.000 0.932 157 K CB -0.385 32.073 32.500 -0.069 0.000 0.715 157 K HN 0.257 nan 8.250 nan 0.000 0.437 158 K N 0.753 121.127 120.400 -0.043 0.000 2.034 158 K HA -0.126 4.193 4.320 -0.003 0.000 0.214 158 K C 2.307 178.896 176.600 -0.018 0.000 1.051 158 K CA 1.454 57.765 56.287 0.041 0.000 0.931 158 K CB -0.296 32.340 32.500 0.227 0.000 0.715 158 K HN 0.044 nan 8.250 nan 0.000 0.446 159 L N 0.773 121.951 121.223 -0.076 0.000 2.017 159 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 159 L C 2.253 178.698 176.870 -0.709 0.000 1.073 159 L CA 1.360 55.978 54.840 -0.371 0.000 0.745 159 L CB -0.428 41.450 42.059 -0.302 0.000 0.894 159 L HN 0.281 nan 8.230 nan 0.000 0.432 160 E N -0.087 119.862 120.200 -0.419 0.000 2.209 160 E HA -0.275 4.073 4.350 -0.003 0.000 0.196 160 E C 2.085 178.605 176.600 -0.134 0.000 0.993 160 E CA 1.093 57.343 56.400 -0.251 0.000 0.819 160 E CB 0.022 29.624 29.700 -0.163 0.000 0.745 160 E HN 0.370 nan 8.360 nan 0.000 0.477 161 K N 0.852 121.181 120.400 -0.119 0.000 2.067 161 K HA -0.121 4.197 4.320 -0.003 0.000 0.203 161 K C 2.122 178.712 176.600 -0.017 0.000 1.048 161 K CA 0.831 57.090 56.287 -0.045 0.000 0.954 161 K CB 0.155 32.639 32.500 -0.026 0.000 0.737 161 K HN 0.033 nan 8.250 nan 0.000 0.444 162 Q N -0.304 119.474 119.800 -0.036 0.000 2.030 162 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 162 Q C 2.099 178.172 176.000 0.121 0.000 0.986 162 Q CA 1.629 57.452 55.803 0.033 0.000 0.843 162 Q CB -0.340 28.424 28.738 0.044 0.000 0.904 162 Q HN 0.427 nan 8.270 nan 0.000 0.420 163 H N 0.640 119.732 119.070 0.037 0.000 2.296 163 H HA -0.081 4.473 4.556 -0.003 0.000 0.291 163 H C 0.551 175.890 175.328 0.018 0.000 1.074 163 H CA 1.301 57.366 56.048 0.027 0.000 1.176 163 H CB -0.269 29.503 29.762 0.017 0.000 1.357 163 H HN 0.081 nan 8.280 nan 0.000 0.520 164 R N 1.777 122.370 120.500 0.156 0.000 2.296 164 R HA 0.280 4.618 4.340 -0.003 0.000 0.327 164 R C 0.054 176.386 176.300 0.054 0.000 1.137 164 R CA -0.062 56.087 56.100 0.080 0.000 1.020 164 R CB 1.188 31.523 30.300 0.058 0.000 1.110 164 R HN 0.471 nan 8.270 nan 0.000 0.499 165 Q N 0.000 119.830 119.800 0.051 0.000 2.315 165 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 165 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 165 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481