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 3k6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 V N 3.323 123.249 119.914 0.021 0.000 2.387 2 V HA 0.323 4.397 4.120 -0.077 0.000 0.260 2 V C 0.422 176.520 176.094 0.007 0.000 1.054 2 V CA -0.107 62.203 62.300 0.018 0.000 0.967 2 V CB 0.314 32.155 31.823 0.029 0.000 1.036 2 V HN 0.565 nan 8.190 nan 0.000 0.481 3 L N 3.921 125.141 121.223 -0.006 0.000 2.439 3 L HA 0.391 4.685 4.340 -0.077 0.000 0.261 3 L C 0.669 177.536 176.870 -0.004 0.000 1.153 3 L CA -0.331 54.502 54.840 -0.012 0.000 0.808 3 L CB 0.456 42.496 42.059 -0.030 0.000 1.126 3 L HN 0.569 nan 8.230 nan 0.000 0.460 4 Q N 1.252 121.049 119.800 -0.005 0.000 2.271 4 Q HA 0.166 4.460 4.340 -0.077 0.000 0.273 4 Q C -1.087 174.921 176.000 0.015 0.000 1.051 4 Q CA -0.324 55.480 55.803 0.002 0.000 0.901 4 Q CB 0.950 29.683 28.738 -0.009 0.000 1.174 4 Q HN 0.422 nan 8.270 nan 0.000 0.385 5 V N 6.431 126.378 119.914 0.056 0.000 2.432 5 V HA 0.191 4.265 4.120 -0.077 0.000 0.275 5 V C 0.345 176.555 176.094 0.194 0.000 1.043 5 V CA -0.450 61.905 62.300 0.091 0.000 0.925 5 V CB 1.026 32.912 31.823 0.105 0.000 0.985 5 V HN 0.739 nan 8.190 nan 0.000 0.466 6 L N 5.809 127.115 121.223 0.140 0.000 2.426 6 L HA 0.383 4.677 4.340 -0.077 0.000 0.271 6 L C 0.223 177.277 176.870 0.306 0.000 1.169 6 L CA 0.027 54.973 54.840 0.176 0.000 0.836 6 L CB 0.076 42.193 42.059 0.097 0.000 1.112 6 L HN 0.630 nan 8.230 nan 0.000 0.465 7 H N 2.693 121.781 119.070 0.029 0.000 2.572 7 H HA 0.403 4.911 4.556 -0.080 0.000 0.359 7 H C -0.241 175.107 175.328 0.032 0.000 1.134 7 H CA -1.106 54.964 56.048 0.037 0.000 1.187 7 H CB 2.366 32.147 29.762 0.031 0.000 1.597 7 H HN 0.532 nan 8.280 nan 0.000 0.524 8 I N 1.197 121.844 120.570 0.128 0.000 2.948 8 I HA 0.057 4.181 4.170 -0.077 0.000 0.290 8 I C -1.556 174.607 176.117 0.076 0.000 1.226 8 I CA -1.400 59.945 61.300 0.074 0.000 1.413 8 I CB 0.396 38.413 38.000 0.028 0.000 1.352 8 I HN 0.467 nan 8.210 nan 0.000 0.597 9 P HA -0.025 nan 4.420 nan 0.000 0.253 9 P C 0.009 177.325 177.300 0.027 0.000 1.260 9 P CA 0.108 63.223 63.100 0.025 0.000 0.800 9 P CB -0.172 31.537 31.700 0.015 0.000 1.162 10 D N 1.626 122.052 120.400 0.044 0.000 2.662 10 D HA -0.110 4.484 4.640 -0.077 0.000 0.233 10 D C 1.063 177.384 176.300 0.034 0.000 1.129 10 D CA 0.630 54.655 54.000 0.042 0.000 0.851 10 D CB 0.625 41.462 40.800 0.062 0.000 1.152 10 D HN 0.197 nan 8.370 nan 0.000 0.507 11 E N 2.813 123.025 120.200 0.019 0.000 2.204 11 E HA -0.190 4.114 4.350 -0.077 0.000 0.195 11 E C 1.673 178.279 176.600 0.009 0.000 0.990 11 E CA 0.691 57.094 56.400 0.006 0.000 0.821 11 E CB 0.247 29.943 29.700 -0.007 0.000 0.750 11 E HN 0.433 nan 8.360 nan 0.000 0.477 12 R N 0.063 120.583 120.500 0.034 0.000 2.235 12 R HA -0.013 4.281 4.340 -0.077 0.000 0.213 12 R C 2.099 178.477 176.300 0.131 0.000 1.059 12 R CA 0.390 56.526 56.100 0.060 0.000 0.997 12 R CB -0.028 30.342 30.300 0.117 0.000 0.884 12 R HN 0.172 nan 8.270 nan 0.000 0.462 13 L N 0.583 121.867 121.223 0.102 0.000 2.376 13 L HA -0.082 4.212 4.340 -0.077 0.000 0.219 13 L C 1.561 178.485 176.870 0.091 0.000 1.133 13 L CA 0.841 55.751 54.840 0.116 0.000 0.816 13 L CB 0.020 42.140 42.059 0.101 0.000 0.933 13 L HN 0.079 nan 8.230 nan 0.000 0.449 14 R N -0.028 120.497 120.500 0.041 0.000 2.334 14 R HA 0.165 4.459 4.340 -0.077 0.000 0.216 14 R C 0.156 176.450 176.300 -0.011 0.000 0.905 14 R CA 0.017 56.121 56.100 0.008 0.000 1.064 14 R CB -0.412 29.878 30.300 -0.016 0.000 1.046 14 R HN 0.261 nan 8.270 nan 0.000 0.508 15 K N 0.990 121.376 120.400 -0.024 0.000 2.237 15 K HA 0.249 4.523 4.320 -0.077 0.000 0.270 15 K C -0.157 176.439 176.600 -0.007 0.000 1.015 15 K CA -0.256 55.970 56.287 -0.101 0.000 0.949 15 K CB 1.488 33.754 32.500 -0.390 0.000 0.976 15 K HN -0.241 nan 8.250 nan 0.000 0.472 16 V N 2.308 122.209 119.914 -0.023 0.000 2.439 16 V HA 0.265 4.339 4.120 -0.077 0.000 0.282 16 V C 0.139 176.265 176.094 0.054 0.000 1.039 16 V CA -0.787 61.526 62.300 0.021 0.000 0.913 16 V CB 1.276 33.098 31.823 -0.001 0.000 0.983 16 V HN 0.894 nan 8.190 nan 0.000 0.460 17 A N 5.449 128.319 122.820 0.084 0.000 2.388 17 A HA 0.461 4.735 4.320 -0.077 0.000 0.257 17 A C 0.289 177.906 177.584 0.054 0.000 1.095 17 A CA -0.422 51.672 52.037 0.095 0.000 0.791 17 A CB 0.182 19.227 19.000 0.076 0.000 1.029 17 A HN 0.840 nan 8.150 nan 0.000 0.489 18 K N 2.083 122.516 120.400 0.055 0.000 2.202 18 K HA 0.344 4.617 4.320 -0.077 0.000 0.264 18 K C -2.587 174.027 176.600 0.024 0.000 1.010 18 K CA -1.482 54.824 56.287 0.032 0.000 0.940 18 K CB 0.159 32.679 32.500 0.032 0.000 0.983 18 K HN 0.399 nan 8.250 nan 0.000 0.475 19 P HA -0.018 nan 4.420 nan 0.000 0.269 19 P C -0.595 176.712 177.300 0.012 0.000 1.209 19 P CA -0.260 62.846 63.100 0.011 0.000 0.776 19 P CB 0.471 32.175 31.700 0.007 0.000 0.876 20 V N 4.187 124.108 119.914 0.011 0.000 2.508 20 V HA -0.018 4.056 4.120 -0.077 0.000 0.281 20 V C 1.851 177.952 176.094 0.011 0.000 1.041 20 V CA 0.233 62.540 62.300 0.012 0.000 1.016 20 V CB 0.592 32.422 31.823 0.013 0.000 0.984 20 V HN 0.696 nan 8.190 nan 0.000 0.478 21 E N 4.087 124.294 120.200 0.012 0.000 2.046 21 E HA -0.090 4.214 4.350 -0.077 0.000 0.190 21 E C 0.573 177.180 176.600 0.012 0.000 0.982 21 E CA 0.912 57.319 56.400 0.011 0.000 0.800 21 E CB 0.453 30.160 29.700 0.010 0.000 0.756 21 E HN 0.744 nan 8.360 nan 0.000 0.449 22 E N -0.311 119.898 120.200 0.014 0.000 2.347 22 E HA 0.269 4.573 4.350 -0.077 0.000 0.285 22 E C -1.570 175.041 176.600 0.019 0.000 0.925 22 E CA -0.440 55.969 56.400 0.016 0.000 0.779 22 E CB 2.470 32.178 29.700 0.014 0.000 1.233 22 E HN -0.066 nan 8.360 nan 0.000 0.414 23 V N 5.969 125.898 119.914 0.024 0.000 2.287 23 V HA 0.112 4.186 4.120 -0.077 0.000 0.246 23 V C 0.496 176.605 176.094 0.025 0.000 1.165 23 V CA -0.036 62.281 62.300 0.028 0.000 1.088 23 V CB -0.972 30.875 31.823 0.039 0.000 1.242 23 V HN 0.493 nan 8.190 nan 0.000 0.497 24 N N 3.454 122.167 118.700 0.021 0.000 2.671 24 N HA 0.562 5.256 4.740 -0.077 0.000 0.303 24 N C 1.349 176.871 175.510 0.019 0.000 1.277 24 N CA -0.309 52.752 53.050 0.019 0.000 0.933 24 N CB 1.870 40.366 38.487 0.015 0.000 1.190 24 N HN 0.264 nan 8.380 nan 0.000 0.600 25 A N 0.061 122.891 122.820 0.017 0.000 1.948 25 A HA -0.280 3.994 4.320 -0.077 0.000 0.220 25 A C 2.035 179.629 177.584 0.016 0.000 1.177 25 A CA 1.937 53.984 52.037 0.017 0.000 0.636 25 A CB -1.051 17.958 19.000 0.014 0.000 0.815 25 A HN 0.918 nan 8.150 nan 0.000 0.449 26 E N -0.468 119.740 120.200 0.014 0.000 2.077 26 E HA -0.171 4.133 4.350 -0.077 0.000 0.193 26 E C 1.842 178.448 176.600 0.010 0.000 0.989 26 E CA 1.245 57.652 56.400 0.011 0.000 0.800 26 E CB -0.136 29.569 29.700 0.008 0.000 0.746 26 E HN 0.510 nan 8.360 nan 0.000 0.452 27 I N 1.426 122.004 120.570 0.013 0.000 2.208 27 I HA -0.288 3.836 4.170 -0.077 0.000 0.245 27 I C 2.372 178.501 176.117 0.019 0.000 1.097 27 I CA 1.507 62.815 61.300 0.012 0.000 1.363 27 I CB -1.382 36.628 38.000 0.017 0.000 1.051 27 I HN 0.280 nan 8.210 nan 0.000 0.413 28 Q N 0.050 119.867 119.800 0.028 0.000 2.124 28 Q HA -0.146 4.147 4.340 -0.077 0.000 0.202 28 Q C 2.365 178.391 176.000 0.043 0.000 0.977 28 Q CA 1.097 56.925 55.803 0.042 0.000 0.850 28 Q CB -0.171 28.591 28.738 0.041 0.000 0.901 28 Q HN 0.480 nan 8.270 nan 0.000 0.429 29 R N 0.258 120.775 120.500 0.028 0.000 2.092 29 R HA -0.068 4.226 4.340 -0.077 0.000 0.231 29 R C 2.183 178.493 176.300 0.016 0.000 1.119 29 R CA 1.012 57.127 56.100 0.025 0.000 0.970 29 R CB -0.224 30.086 30.300 0.017 0.000 0.864 29 R HN 0.283 nan 8.270 nan 0.000 0.440 30 I N 0.079 120.651 120.570 0.003 0.000 2.252 30 I HA -0.253 3.870 4.170 -0.077 0.000 0.245 30 I C 2.295 178.394 176.117 -0.030 0.000 1.102 30 I CA 1.042 62.330 61.300 -0.019 0.000 1.385 30 I CB -0.244 37.738 38.000 -0.029 0.000 1.064 30 I HN -0.057 nan 8.210 nan 0.000 0.414 31 V N 0.968 120.878 119.914 -0.007 0.000 2.287 31 V HA -0.326 3.748 4.120 -0.077 0.000 0.248 31 V C 2.064 178.199 176.094 0.069 0.000 1.053 31 V CA 2.169 64.466 62.300 -0.005 0.000 1.027 31 V CB -0.640 31.227 31.823 0.072 0.000 0.646 31 V HN 0.427 nan 8.190 nan 0.000 0.447 32 D N -0.355 120.119 120.400 0.124 0.000 2.144 32 D HA -0.139 4.455 4.640 -0.077 0.000 0.200 32 D C 1.897 178.260 176.300 0.105 0.000 0.978 32 D CA 1.199 55.301 54.000 0.171 0.000 0.833 32 D CB -0.373 40.490 40.800 0.105 0.000 0.961 32 D HN 0.416 nan 8.370 nan 0.000 0.470 33 D N 0.044 120.465 120.400 0.036 0.000 2.178 33 D HA -0.068 4.525 4.640 -0.077 0.000 0.202 33 D C 2.147 178.420 176.300 -0.044 0.000 0.974 33 D CA 0.530 54.532 54.000 0.004 0.000 0.841 33 D CB -0.135 40.659 40.800 -0.011 0.000 0.953 33 D HN 0.252 nan 8.370 nan 0.000 0.478 34 M N -0.613 118.923 119.600 -0.107 0.000 2.132 34 M HA -0.117 4.316 4.480 -0.077 0.000 0.263 34 M C 1.905 178.020 176.300 -0.310 0.000 1.065 34 M CA 1.004 56.171 55.300 -0.222 0.000 1.122 34 M CB -0.219 32.200 32.600 -0.302 0.000 1.365 34 M HN -0.063 nan 8.290 nan 0.000 0.411 35 F N 0.701 120.504 119.950 -0.245 0.000 2.069 35 F HA -0.255 4.228 4.527 -0.073 0.000 0.298 35 F C 2.549 178.009 175.800 -0.566 0.000 1.113 35 F CA 2.071 59.759 58.000 -0.520 0.000 1.214 35 F CB -0.799 37.931 39.000 -0.450 0.000 0.978 35 F HN 0.230 nan 8.300 nan 0.000 0.474 36 E N -0.286 119.899 120.200 -0.024 0.000 2.077 36 E HA -0.198 4.106 4.350 -0.077 0.000 0.193 36 E C 2.034 178.658 176.600 0.039 0.000 0.989 36 E CA 1.985 58.427 56.400 0.071 0.000 0.800 36 E CB -0.154 29.602 29.700 0.093 0.000 0.746 36 E HN 0.317 nan 8.360 nan 0.000 0.452 37 T N 1.154 115.697 114.554 -0.020 0.000 2.720 37 T HA -0.241 4.063 4.350 -0.077 0.000 0.268 37 T C 1.800 176.485 174.700 -0.025 0.000 1.037 37 T CA 1.670 63.757 62.100 -0.021 0.000 1.144 37 T CB -0.270 68.567 68.868 -0.051 0.000 0.864 37 T HN 0.290 nan 8.240 nan 0.000 0.444 38 M N -0.093 119.445 119.600 -0.102 0.000 2.175 38 M HA -0.102 4.332 4.480 -0.077 0.000 0.264 38 M C 1.565 177.910 176.300 0.074 0.000 1.063 38 M CA 1.619 56.871 55.300 -0.079 0.000 1.119 38 M CB -0.151 32.329 32.600 -0.200 0.000 1.377 38 M HN 0.185 nan 8.290 nan 0.000 0.415 39 Y N 0.086 120.427 120.300 0.069 0.000 2.571 39 Y HA 0.103 4.608 4.550 -0.075 0.000 0.294 39 Y C 2.439 178.362 175.900 0.039 0.000 1.141 39 Y CA 0.591 58.728 58.100 0.061 0.000 1.308 39 Y CB -1.275 37.229 38.460 0.074 0.000 1.002 39 Y HN 0.358 nan 8.280 nan 0.000 0.551 40 A N -0.969 121.956 122.820 0.176 0.000 2.206 40 A HA 0.090 4.364 4.320 -0.077 0.000 0.211 40 A C 0.611 178.244 177.584 0.082 0.000 1.158 40 A CA 0.736 52.839 52.037 0.110 0.000 0.761 40 A CB -0.167 18.881 19.000 0.080 0.000 0.801 40 A HN 0.224 nan 8.150 nan 0.000 0.473 41 E N -0.905 119.346 120.200 0.085 0.000 2.449 41 E HA 0.402 4.706 4.350 -0.077 0.000 0.278 41 E C -1.086 175.552 176.600 0.062 0.000 0.992 41 E CA -0.702 55.735 56.400 0.061 0.000 0.807 41 E CB 0.883 30.613 29.700 0.049 0.000 1.350 41 E HN 0.294 nan 8.360 nan 0.000 0.462 42 E N 0.098 120.323 120.200 0.041 0.000 2.414 42 E HA 0.458 4.761 4.350 -0.077 0.000 0.263 42 E C -0.269 176.348 176.600 0.027 0.000 1.000 42 E CA 0.683 57.103 56.400 0.032 0.000 0.914 42 E CB 0.586 30.295 29.700 0.015 0.000 0.948 42 E HN 0.622 nan 8.360 nan 0.000 0.444 43 G N 1.598 110.416 108.800 0.029 0.000 2.352 43 G HA2 0.114 4.028 3.960 -0.077 0.000 0.303 43 G HA3 0.114 4.028 3.960 -0.077 0.000 0.303 43 G C -0.135 174.787 174.900 0.036 0.000 1.593 43 G CA -0.556 44.551 45.100 0.012 0.000 0.963 43 G HN 0.563 nan 8.290 nan 0.000 0.685 44 I N -1.332 119.243 120.570 0.008 0.000 4.154 44 I HA 0.653 4.777 4.170 -0.077 0.000 0.334 44 I C 0.638 176.770 176.117 0.026 0.000 1.371 44 I CA 0.104 61.425 61.300 0.035 0.000 1.110 44 I CB 0.970 38.978 38.000 0.014 0.000 1.085 44 I HN 0.974 nan 8.210 nan 0.000 0.398 45 G N 1.453 110.248 108.800 -0.009 0.000 2.677 45 G HA2 0.659 4.573 3.960 -0.077 0.000 0.291 45 G HA3 0.659 4.573 3.960 -0.077 0.000 0.291 45 G C -2.288 172.587 174.900 -0.042 0.000 1.435 45 G CA -0.584 44.504 45.100 -0.020 0.000 0.826 45 G HN 0.069 nan 8.290 nan 0.000 0.491 46 L N 0.188 121.365 121.223 -0.077 0.000 2.611 46 L HA 0.809 5.102 4.340 -0.077 0.000 0.260 46 L C -0.411 176.384 176.870 -0.124 0.000 0.924 46 L CA -0.340 54.429 54.840 -0.118 0.000 0.901 46 L CB 1.817 43.770 42.059 -0.176 0.000 1.369 46 L HN 1.272 nan 8.230 nan 0.000 0.415 47 A N 2.990 125.726 122.820 -0.140 0.000 2.325 47 A HA 0.799 5.072 4.320 -0.077 0.000 0.333 47 A C 0.945 178.441 177.584 -0.147 0.000 1.155 47 A CA 0.010 51.984 52.037 -0.105 0.000 0.814 47 A CB 1.427 20.409 19.000 -0.031 0.000 1.206 47 A HN 1.312 nan 8.150 nan 0.000 0.482 48 A N 1.217 123.966 122.820 -0.118 0.000 1.972 48 A HA -0.055 4.219 4.320 -0.077 0.000 0.219 48 A C 1.981 179.451 177.584 -0.189 0.000 1.169 48 A CA 2.542 54.492 52.037 -0.144 0.000 0.635 48 A CB -1.166 17.763 19.000 -0.118 0.000 0.810 48 A HN 0.848 nan 8.150 nan 0.000 0.446 49 T N 0.218 114.687 114.554 -0.142 0.000 2.737 49 T HA -0.239 4.065 4.350 -0.077 0.000 0.269 49 T C 1.874 176.498 174.700 -0.126 0.000 1.040 49 T CA 1.882 63.910 62.100 -0.119 0.000 1.142 49 T CB -0.300 68.607 68.868 0.066 0.000 0.861 49 T HN 0.676 nan 8.240 nan 0.000 0.456 50 Q N 0.431 120.130 119.800 -0.169 0.000 2.369 50 Q HA 0.006 4.300 4.340 -0.077 0.000 0.206 50 Q C 1.913 177.854 176.000 -0.099 0.000 0.963 50 Q CA 0.793 56.500 55.803 -0.159 0.000 0.894 50 Q CB 0.006 28.576 28.738 -0.279 0.000 0.965 50 Q HN 0.589 nan 8.270 nan 0.000 0.475 51 V N -3.161 116.676 119.914 -0.128 0.000 3.121 51 V HA 0.221 4.295 4.120 -0.077 0.000 0.344 51 V C -0.225 175.788 176.094 -0.134 0.000 1.390 51 V CA 0.113 62.351 62.300 -0.102 0.000 1.177 51 V CB 0.137 31.900 31.823 -0.100 0.000 1.163 51 V HN 0.162 nan 8.190 nan 0.000 0.484 52 D N 0.414 120.698 120.400 -0.194 0.000 2.870 52 D HA -0.212 4.381 4.640 -0.077 0.000 0.228 52 D C -0.291 175.733 176.300 -0.460 0.000 1.147 52 D CA 1.055 54.891 54.000 -0.272 0.000 0.757 52 D CB -1.408 39.373 40.800 -0.032 0.000 1.091 52 D HN 0.709 nan 8.370 nan 0.000 0.429 53 I N 0.953 121.208 120.570 -0.525 0.000 2.390 53 I HA 0.202 4.325 4.170 -0.077 0.000 0.283 53 I C 0.130 175.987 176.117 -0.434 0.000 1.016 53 I CA -0.728 60.352 61.300 -0.365 0.000 1.151 53 I CB 1.123 39.015 38.000 -0.179 0.000 1.293 53 I HN 0.023 nan 8.210 nan 0.000 0.458 54 H N 5.408 124.472 119.070 -0.009 0.000 2.640 54 H HA 0.350 4.902 4.556 -0.007 0.000 0.220 54 H C -0.615 174.711 175.328 -0.004 0.000 1.852 54 H CA -0.131 55.914 56.048 -0.005 0.000 1.275 54 H CB 0.014 29.774 29.762 -0.003 0.000 1.675 54 H HN 0.490 nan 8.280 nan 0.000 0.523 55 Q N 0.643 120.458 119.800 0.025 0.000 2.389 55 Q HA 0.376 4.669 4.340 -0.077 0.000 0.277 55 Q C -0.247 175.756 176.000 0.006 0.000 1.082 55 Q CA -1.102 54.712 55.803 0.019 0.000 0.810 55 Q CB 2.559 31.298 28.738 0.002 0.000 1.374 55 Q HN 0.477 nan 8.270 nan 0.000 0.422 56 R N 1.787 122.294 120.500 0.012 0.000 3.247 56 R HA 0.264 4.558 4.340 -0.077 0.000 0.212 56 R C -0.511 175.789 176.300 0.001 0.000 1.604 56 R CA 0.380 56.486 56.100 0.010 0.000 1.279 56 R CB -0.662 29.645 30.300 0.012 0.000 1.277 56 R HN 0.367 nan 8.270 nan 0.000 0.669 57 I N 2.935 123.497 120.570 -0.014 0.000 2.533 57 I HA 0.429 4.552 4.170 -0.077 0.000 0.290 57 I C -0.325 175.763 176.117 -0.048 0.000 1.056 57 I CA -0.762 60.521 61.300 -0.028 0.000 1.057 57 I CB 2.068 40.040 38.000 -0.046 0.000 1.240 57 I HN 0.236 nan 8.210 nan 0.000 0.423 58 I N 6.270 126.813 120.570 -0.044 0.000 2.582 58 I HA 0.490 4.614 4.170 -0.077 0.000 0.292 58 I C -0.582 175.459 176.117 -0.126 0.000 1.066 58 I CA -1.055 60.205 61.300 -0.067 0.000 1.053 58 I CB 2.353 40.351 38.000 -0.003 0.000 1.241 58 I HN 0.286 nan 8.210 nan 0.000 0.421 59 V N 4.274 124.034 119.914 -0.258 0.000 2.581 59 V HA 0.735 4.809 4.120 -0.077 0.000 0.303 59 V C -0.631 175.319 176.094 -0.239 0.000 1.041 59 V CA -0.498 61.529 62.300 -0.455 0.000 0.907 59 V CB 1.952 33.020 31.823 -1.258 0.000 0.994 59 V HN 0.607 nan 8.190 nan 0.000 0.442 60 I N 2.946 123.490 120.570 -0.043 0.000 2.619 60 I HA 0.612 4.735 4.170 -0.077 0.000 0.292 60 I C -1.561 174.704 176.117 0.246 0.000 1.100 60 I CA -0.139 61.209 61.300 0.080 0.000 1.043 60 I CB 2.337 40.390 38.000 0.088 0.000 1.239 60 I HN 0.779 nan 8.210 nan 0.000 0.420 61 D N 4.685 125.224 120.400 0.230 0.000 2.478 61 D HA 0.224 4.818 4.640 -0.077 0.000 0.240 61 D C 0.112 176.518 176.300 0.178 0.000 1.364 61 D CA -0.332 53.830 54.000 0.270 0.000 0.987 61 D CB 2.092 43.179 40.800 0.479 0.000 1.328 61 D HN 0.304 nan 8.370 nan 0.000 0.584 62 V N 1.667 121.648 119.914 0.112 0.000 3.649 62 V HA 0.249 4.323 4.120 -0.077 0.000 0.275 62 V C 0.803 176.926 176.094 0.048 0.000 1.281 62 V CA 0.370 62.710 62.300 0.067 0.000 1.143 62 V CB -0.616 31.232 31.823 0.043 0.000 0.892 62 V HN 0.449 nan 8.190 nan 0.000 0.441 63 S N -0.379 115.352 115.700 0.052 0.000 2.580 63 S HA 0.266 4.690 4.470 -0.077 0.000 0.274 63 S C 0.931 175.531 174.600 0.000 0.000 1.329 63 S CA -0.093 58.117 58.200 0.017 0.000 1.036 63 S CB 1.477 64.680 63.200 0.004 0.000 0.919 63 S HN 0.445 nan 8.310 nan 0.000 0.515 64 E N 1.476 121.667 120.200 -0.014 0.000 2.110 64 E HA -0.152 4.152 4.350 -0.077 0.000 0.193 64 E C 0.848 177.417 176.600 -0.052 0.000 0.988 64 E CA 0.934 57.319 56.400 -0.025 0.000 0.804 64 E CB -0.161 29.525 29.700 -0.023 0.000 0.745 64 E HN 0.684 nan 8.360 nan 0.000 0.458 65 N N 0.517 119.177 118.700 -0.066 0.000 2.412 65 N HA -0.023 4.671 4.740 -0.077 0.000 0.184 65 N C -0.182 175.222 175.510 -0.176 0.000 1.101 65 N CA 0.137 53.127 53.050 -0.100 0.000 0.881 65 N CB 0.266 38.705 38.487 -0.080 0.000 0.969 65 N HN 0.030 nan 8.380 nan 0.000 0.459 66 R N 1.026 121.417 120.500 -0.181 0.000 3.423 66 R HA -0.141 4.153 4.340 -0.077 0.000 0.271 66 R C -0.776 175.345 176.300 -0.298 0.000 1.093 66 R CA 0.894 56.783 56.100 -0.351 0.000 0.730 66 R CB -2.673 27.105 30.300 -0.870 0.000 1.190 66 R HN 0.483 nan 8.270 nan 0.000 0.437 67 D N -1.440 118.883 120.400 -0.128 0.000 2.599 67 D HA 0.130 4.724 4.640 -0.077 0.000 0.249 67 D C -0.129 176.136 176.300 -0.058 0.000 1.313 67 D CA -0.279 53.661 54.000 -0.099 0.000 0.815 67 D CB 0.633 41.376 40.800 -0.096 0.000 1.077 67 D HN -0.018 nan 8.370 nan 0.000 0.492 68 E N 1.195 121.385 120.200 -0.016 0.000 3.037 68 E HA 0.241 4.545 4.350 -0.077 0.000 0.220 68 E C -0.531 176.085 176.600 0.026 0.000 1.142 68 E CA -0.420 55.976 56.400 -0.006 0.000 0.888 68 E CB 0.747 30.452 29.700 0.008 0.000 1.329 68 E HN 0.252 nan 8.360 nan 0.000 0.409 69 R N 1.337 121.795 120.500 -0.070 0.000 2.351 69 R HA 0.208 4.502 4.340 -0.077 0.000 0.318 69 R C 0.032 176.386 176.300 0.089 0.000 1.055 69 R CA -0.318 55.704 56.100 -0.130 0.000 0.968 69 R CB 0.435 30.321 30.300 -0.690 0.000 0.974 69 R HN 0.092 nan 8.270 nan 0.000 0.439 70 L N 4.078 125.473 121.223 0.287 0.000 2.322 70 L HA 0.439 4.733 4.340 -0.077 0.000 0.281 70 L C -1.067 175.974 176.870 0.285 0.000 1.014 70 L CA -0.592 54.371 54.840 0.206 0.000 0.815 70 L CB 2.063 44.212 42.059 0.150 0.000 1.247 70 L HN 0.281 nan 8.230 nan 0.000 0.421 71 V N 6.203 126.248 119.914 0.218 0.000 2.531 71 V HA 0.498 4.572 4.120 -0.077 0.000 0.301 71 V C -0.892 175.354 176.094 0.253 0.000 1.034 71 V CA -0.492 61.929 62.300 0.203 0.000 0.865 71 V CB 1.718 33.666 31.823 0.208 0.000 0.995 71 V HN 0.502 nan 8.190 nan 0.000 0.424 72 L N 6.430 127.754 121.223 0.168 0.000 2.316 72 L HA 0.598 4.892 4.340 -0.077 0.000 0.280 72 L C -0.407 176.508 176.870 0.075 0.000 1.006 72 L CA 0.151 55.083 54.840 0.153 0.000 0.836 72 L CB 1.342 43.462 42.059 0.102 0.000 1.221 72 L HN 0.469 nan 8.230 nan 0.000 0.418 73 I N 3.782 124.397 120.570 0.075 0.000 2.404 73 I HA 0.353 4.477 4.170 -0.077 0.000 0.293 73 I C -0.133 175.988 176.117 0.007 0.000 0.992 73 I CA -0.811 60.512 61.300 0.038 0.000 1.149 73 I CB 1.395 39.427 38.000 0.053 0.000 1.315 73 I HN 0.562 nan 8.210 nan 0.000 0.446 74 N N 4.130 122.830 118.700 0.001 0.000 2.686 74 N HA -0.128 4.566 4.740 -0.077 0.000 0.261 74 N C -2.413 173.076 175.510 -0.035 0.000 1.001 74 N CA 0.264 53.307 53.050 -0.012 0.000 0.764 74 N CB -1.256 37.225 38.487 -0.011 0.000 0.898 74 N HN 0.372 nan 8.380 nan 0.000 0.544 75 P HA 0.164 nan 4.420 nan 0.000 0.271 75 P C -0.292 176.980 177.300 -0.046 0.000 1.218 75 P CA 0.466 63.531 63.100 -0.057 0.000 0.780 75 P CB 0.897 32.580 31.700 -0.029 0.000 0.901 76 E N 1.173 121.335 120.200 -0.063 0.000 2.224 76 E HA 0.358 4.662 4.350 -0.077 0.000 0.265 76 E C -0.874 175.701 176.600 -0.041 0.000 0.878 76 E CA -1.079 55.295 56.400 -0.044 0.000 0.759 76 E CB 1.701 31.372 29.700 -0.048 0.000 1.164 76 E HN 0.271 nan 8.360 nan 0.000 0.414 77 L N 4.337 125.547 121.223 -0.022 0.000 2.361 77 L HA 0.137 4.431 4.340 -0.077 0.000 0.278 77 L C -0.055 176.805 176.870 -0.016 0.000 1.113 77 L CA 0.614 55.446 54.840 -0.015 0.000 0.849 77 L CB 0.235 42.293 42.059 -0.001 0.000 1.155 77 L HN 0.753 nan 8.230 nan 0.000 0.452 78 L N 2.703 123.915 121.223 -0.018 0.000 2.262 78 L HA 0.318 4.612 4.340 -0.077 0.000 0.197 78 L C 0.524 177.390 176.870 -0.007 0.000 1.073 78 L CA 0.286 55.117 54.840 -0.015 0.000 0.800 78 L CB 0.016 42.063 42.059 -0.020 0.000 0.987 78 L HN 0.568 nan 8.230 nan 0.000 0.470 79 E N 0.150 120.348 120.200 -0.003 0.000 2.429 79 E HA 0.446 4.750 4.350 -0.077 0.000 0.276 79 E C -1.405 175.197 176.600 0.004 0.000 0.953 79 E CA -0.509 55.892 56.400 0.001 0.000 0.787 79 E CB 2.874 32.575 29.700 0.002 0.000 1.307 79 E HN 0.079 nan 8.360 nan 0.000 0.458 80 K N -1.281 119.122 120.400 0.006 0.000 2.532 80 K HA 0.741 5.015 4.320 -0.077 0.000 0.265 80 K C -1.017 175.587 176.600 0.006 0.000 0.948 80 K CA -0.875 55.416 56.287 0.007 0.000 0.842 80 K CB 1.962 34.467 32.500 0.009 0.000 1.392 80 K HN 0.459 nan 8.250 nan 0.000 0.436 81 S N -0.005 115.698 115.700 0.006 0.000 2.537 81 S HA 0.820 5.243 4.470 -0.077 0.000 0.270 81 S C 0.095 174.696 174.600 0.002 0.000 1.142 81 S CA -0.064 58.139 58.200 0.004 0.000 0.870 81 S CB 1.326 64.528 63.200 0.004 0.000 1.112 81 S HN 1.730 nan 8.310 nan 0.000 0.466 82 G N 1.607 110.409 108.800 0.002 0.000 2.760 82 G HA2 0.224 4.138 3.960 -0.077 0.000 0.246 82 G HA3 0.224 4.138 3.960 -0.077 0.000 0.246 82 G C -1.320 173.578 174.900 -0.003 0.000 1.359 82 G CA 0.112 45.212 45.100 -0.001 0.000 0.861 82 G HN 1.334 nan 8.290 nan 0.000 0.541 83 E N -1.283 118.913 120.200 -0.006 0.000 2.367 83 E HA 0.841 5.144 4.350 -0.077 0.000 0.273 83 E C 0.014 176.604 176.600 -0.017 0.000 0.903 83 E CA -0.281 56.112 56.400 -0.012 0.000 0.764 83 E CB 2.067 31.761 29.700 -0.009 0.000 1.252 83 E HN 0.917 nan 8.360 nan 0.000 0.446 84 T N -0.502 114.036 114.554 -0.027 0.000 2.665 84 T HA 0.832 5.135 4.350 -0.077 0.000 0.303 84 T C -1.521 173.152 174.700 -0.045 0.000 1.334 84 T CA -0.354 61.727 62.100 -0.031 0.000 1.011 84 T CB 1.525 70.375 68.868 -0.029 0.000 1.573 84 T HN 0.908 nan 8.240 nan 0.000 0.492 85 G N 1.469 110.241 108.800 -0.046 0.000 2.715 85 G HA2 0.579 4.493 3.960 -0.077 0.000 0.297 85 G HA3 0.579 4.493 3.960 -0.077 0.000 0.297 85 G C -1.287 173.579 174.900 -0.056 0.000 1.386 85 G CA -0.440 44.625 45.100 -0.058 0.000 1.157 85 G HN 0.995 nan 8.290 nan 0.000 0.585 86 I N -1.956 118.569 120.570 -0.075 0.000 2.957 86 I HA 0.678 4.802 4.170 -0.077 0.000 0.310 86 I C -0.194 175.863 176.117 -0.100 0.000 1.063 86 I CA -1.293 59.961 61.300 -0.078 0.000 1.033 86 I CB 2.376 40.326 38.000 -0.082 0.000 1.230 86 I HN 0.317 nan 8.210 nan 0.000 0.447 87 E N 3.135 123.279 120.200 -0.093 0.000 1.985 87 E HA 0.111 4.414 4.350 -0.077 0.000 0.268 87 E C -0.849 175.633 176.600 -0.197 0.000 1.219 87 E CA 0.078 56.408 56.400 -0.117 0.000 0.942 87 E CB 0.277 29.935 29.700 -0.071 0.000 1.045 87 E HN 0.512 nan 8.360 nan 0.000 0.413 88 E N 1.401 121.400 120.200 -0.336 0.000 2.283 88 E HA 0.312 4.615 4.350 -0.077 0.000 0.278 88 E C 0.191 176.421 176.600 -0.617 0.000 1.027 88 E CA -0.466 55.642 56.400 -0.486 0.000 0.843 88 E CB 1.331 30.677 29.700 -0.591 0.000 1.062 88 E HN 0.413 nan 8.360 nan 0.000 0.401 89 G N 1.079 109.653 108.800 -0.376 0.000 2.417 89 G HA2 0.431 4.345 3.960 -0.077 0.000 0.334 89 G HA3 0.431 4.345 3.960 -0.077 0.000 0.334 89 G C -1.218 173.608 174.900 -0.122 0.000 1.150 89 G CA -0.382 44.592 45.100 -0.210 0.000 0.923 89 G HN 0.603 nan 8.290 nan 0.000 0.485 90 C N 3.211 122.599 119.300 0.147 0.000 2.498 90 C HA 0.477 4.890 4.460 -0.077 0.000 0.316 90 C C 1.805 176.897 174.990 0.171 0.000 1.209 90 C CA -0.739 58.455 59.018 0.294 0.000 1.518 90 C CB 0.368 28.498 27.740 0.650 0.000 2.147 90 C HN 0.804 nan 8.230 nan 0.000 0.483 91 L N 3.109 124.397 121.223 0.108 0.000 2.127 91 L HA -0.092 4.202 4.340 -0.077 0.000 0.211 91 L C 2.242 179.056 176.870 -0.094 0.000 1.089 91 L CA 1.658 56.495 54.840 -0.004 0.000 0.757 91 L CB -0.178 41.874 42.059 -0.011 0.000 0.899 91 L HN 0.834 nan 8.230 nan 0.000 0.434 92 S N -0.751 114.962 115.700 0.022 0.000 2.593 92 S HA 0.215 4.639 4.470 -0.077 0.000 0.217 92 S C 0.727 175.319 174.600 -0.013 0.000 0.966 92 S CA 0.228 58.417 58.200 -0.017 0.000 0.914 92 S CB 0.064 63.330 63.200 0.110 0.000 0.776 92 S HN 0.223 nan 8.310 nan 0.000 0.523 93 I N 3.220 123.814 120.570 0.040 0.000 2.537 93 I HA 0.257 4.381 4.170 -0.077 0.000 0.276 93 I C -2.696 173.448 176.117 0.045 0.000 1.063 93 I CA -2.384 58.951 61.300 0.059 0.000 1.144 93 I CB 1.635 39.708 38.000 0.122 0.000 1.252 93 I HN -0.172 nan 8.210 nan 0.000 0.480 94 P HA 0.016 nan 4.420 nan 0.000 0.262 94 P C -0.080 177.249 177.300 0.048 0.000 1.199 94 P CA 0.527 63.628 63.100 0.002 0.000 0.763 94 P CB 0.406 32.133 31.700 0.044 0.000 0.790 95 E N -0.186 120.045 120.200 0.051 0.000 2.637 95 E HA -0.193 4.111 4.350 -0.077 0.000 0.265 95 E C -0.282 176.363 176.600 0.074 0.000 1.073 95 E CA 0.546 56.979 56.400 0.055 0.000 0.778 95 E CB -0.992 28.736 29.700 0.047 0.000 1.362 95 E HN 0.570 nan 8.360 nan 0.000 0.413 96 Q N 0.392 120.261 119.800 0.115 0.000 2.356 96 Q HA 0.507 4.801 4.340 -0.077 0.000 0.270 96 Q C -0.057 176.071 176.000 0.213 0.000 1.058 96 Q CA -0.566 55.334 55.803 0.162 0.000 0.802 96 Q CB 2.047 30.895 28.738 0.183 0.000 1.303 96 Q HN 0.070 nan 8.270 nan 0.000 0.444 97 R N 0.558 121.153 120.500 0.158 0.000 2.750 97 R HA 0.924 5.218 4.340 -0.077 0.000 0.281 97 R C -1.017 175.368 176.300 0.140 0.000 0.972 97 R CA -0.852 55.296 56.100 0.080 0.000 0.912 97 R CB 2.277 32.578 30.300 0.003 0.000 1.187 97 R HN 0.726 nan 8.270 nan 0.000 0.464 98 A N 2.322 125.191 122.820 0.082 0.000 2.555 98 A HA 0.348 4.622 4.320 -0.077 0.000 0.297 98 A C -1.344 176.262 177.584 0.037 0.000 1.060 98 A CA -0.723 51.413 52.037 0.165 0.000 0.710 98 A CB 1.412 20.672 19.000 0.433 0.000 1.282 98 A HN 0.687 nan 8.150 nan 0.000 0.399 99 L N 2.244 123.488 121.223 0.034 0.000 2.426 99 L HA 0.678 4.972 4.340 -0.077 0.000 0.271 99 L C -0.918 175.968 176.870 0.026 0.000 1.169 99 L CA -0.118 54.719 54.840 -0.005 0.000 0.836 99 L CB 0.910 42.965 42.059 -0.007 0.000 1.112 99 L HN 0.552 nan 8.230 nan 0.000 0.465 100 V N 5.549 125.439 119.914 -0.041 0.000 2.888 100 V HA 0.478 4.552 4.120 -0.077 0.000 0.309 100 V C -2.302 173.682 176.094 -0.183 0.000 1.114 100 V CA -1.169 61.066 62.300 -0.108 0.000 0.940 100 V CB 2.482 34.222 31.823 -0.138 0.000 1.021 100 V HN 0.738 nan 8.190 nan 0.000 0.426 101 P HA 0.540 nan 4.420 nan 0.000 0.284 101 P C -1.203 175.965 177.300 -0.220 0.000 1.253 101 P CA -0.562 62.444 63.100 -0.155 0.000 0.800 101 P CB 1.179 32.835 31.700 -0.073 0.000 0.961 102 R N 0.807 121.231 120.500 -0.126 0.000 2.774 102 R HA 0.656 4.949 4.340 -0.077 0.000 0.272 102 R C -0.503 175.770 176.300 -0.045 0.000 1.000 102 R CA -1.048 54.993 56.100 -0.097 0.000 0.906 102 R CB 2.091 32.339 30.300 -0.086 0.000 1.227 102 R HN 0.567 nan 8.270 nan 0.000 0.468 103 A N 0.604 123.410 122.820 -0.023 0.000 2.425 103 A HA 0.069 4.343 4.320 -0.077 0.000 0.242 103 A C 1.049 178.626 177.584 -0.012 0.000 1.077 103 A CA 0.132 52.164 52.037 -0.009 0.000 0.781 103 A CB 0.299 19.299 19.000 0.002 0.000 1.020 103 A HN 0.873 nan 8.150 nan 0.000 0.494 104 E N 0.332 120.527 120.200 -0.008 0.000 2.190 104 E HA 0.015 4.319 4.350 -0.077 0.000 0.191 104 E C -0.148 176.451 176.600 -0.001 0.000 0.978 104 E CA 0.717 57.112 56.400 -0.008 0.000 0.839 104 E CB 0.055 29.751 29.700 -0.007 0.000 0.787 104 E HN 0.614 nan 8.360 nan 0.000 0.473 105 K N 0.816 121.218 120.400 0.002 0.000 2.443 105 K HA 0.345 4.619 4.320 -0.077 0.000 0.252 105 K C -1.092 175.513 176.600 0.009 0.000 0.933 105 K CA -0.713 55.578 56.287 0.007 0.000 0.792 105 K CB 2.751 35.255 32.500 0.007 0.000 1.185 105 K HN -0.037 nan 8.250 nan 0.000 0.425 106 V N -1.064 118.858 119.914 0.013 0.000 2.962 106 V HA 0.646 4.720 4.120 -0.077 0.000 0.313 106 V C -1.072 175.031 176.094 0.015 0.000 1.099 106 V CA -0.981 61.327 62.300 0.013 0.000 0.971 106 V CB 2.035 33.868 31.823 0.016 0.000 1.028 106 V HN 0.762 nan 8.190 nan 0.000 0.430 107 K N 2.634 123.039 120.400 0.008 0.000 2.397 107 K HA 0.806 5.080 4.320 -0.077 0.000 0.253 107 K C -1.363 175.230 176.600 -0.011 0.000 0.932 107 K CA -0.739 55.550 56.287 0.005 0.000 0.795 107 K CB 1.931 34.434 32.500 0.004 0.000 1.159 107 K HN 0.976 nan 8.250 nan 0.000 0.424 108 I N -0.541 120.013 120.570 -0.027 0.000 2.828 108 I HA 0.586 4.710 4.170 -0.077 0.000 0.302 108 I C -1.103 174.930 176.117 -0.141 0.000 1.101 108 I CA -0.880 60.380 61.300 -0.067 0.000 1.031 108 I CB 2.078 40.043 38.000 -0.057 0.000 1.231 108 I HN 0.509 nan 8.210 nan 0.000 0.427 109 R N 3.327 123.727 120.500 -0.167 0.000 2.532 109 R HA 0.933 5.227 4.340 -0.077 0.000 0.295 109 R C -1.152 174.954 176.300 -0.323 0.000 0.968 109 R CA -0.548 55.406 56.100 -0.245 0.000 0.916 109 R CB 1.693 31.908 30.300 -0.141 0.000 1.124 109 R HN 1.087 nan 8.270 nan 0.000 0.463 110 A N 3.843 126.342 122.820 -0.536 0.000 2.564 110 A HA 0.491 4.765 4.320 -0.077 0.000 0.291 110 A C -1.763 175.611 177.584 -0.350 0.000 1.102 110 A CA -0.788 50.983 52.037 -0.444 0.000 0.660 110 A CB 1.199 19.919 19.000 -0.467 0.000 1.283 110 A HN 0.588 nan 8.150 nan 0.000 0.430 111 L N 1.664 122.853 121.223 -0.058 0.000 2.309 111 L HA 0.452 4.746 4.340 -0.077 0.000 0.282 111 L C -0.065 176.997 176.870 0.319 0.000 1.036 111 L CA -0.959 53.958 54.840 0.129 0.000 0.806 111 L CB 1.500 43.605 42.059 0.077 0.000 1.220 111 L HN 0.949 nan 8.230 nan 0.000 0.429 112 D N 1.662 122.298 120.400 0.393 0.000 2.447 112 D HA 0.050 4.644 4.640 -0.077 0.000 0.265 112 D C 0.960 177.349 176.300 0.149 0.000 1.250 112 D CA -0.519 53.645 54.000 0.273 0.000 1.046 112 D CB 0.602 41.451 40.800 0.081 0.000 1.095 112 D HN 0.402 nan 8.370 nan 0.000 0.555 113 R N -0.772 119.790 120.500 0.103 0.000 2.152 113 R HA -0.119 4.174 4.340 -0.077 0.000 0.232 113 R C 0.493 176.831 176.300 0.064 0.000 1.117 113 R CA 1.235 57.388 56.100 0.087 0.000 0.981 113 R CB -0.085 30.267 30.300 0.086 0.000 0.870 113 R HN 0.443 nan 8.270 nan 0.000 0.451 114 D N -1.102 119.332 120.400 0.056 0.000 2.349 114 D HA 0.048 4.642 4.640 -0.077 0.000 0.215 114 D C 0.879 177.210 176.300 0.051 0.000 1.016 114 D CA 1.071 55.098 54.000 0.044 0.000 0.870 114 D CB 0.634 41.453 40.800 0.032 0.000 0.917 114 D HN 0.512 nan 8.370 nan 0.000 0.524 115 G N 1.613 110.454 108.800 0.070 0.000 2.132 115 G HA2 -0.280 3.633 3.960 -0.077 0.000 0.234 115 G HA3 -0.280 3.633 3.960 -0.077 0.000 0.234 115 G C 0.110 175.056 174.900 0.077 0.000 0.989 115 G CA -0.190 44.950 45.100 0.067 0.000 0.676 115 G HN 0.263 nan 8.290 nan 0.000 0.522 116 K N 1.013 121.473 120.400 0.101 0.000 2.201 116 K HA 0.465 4.739 4.320 -0.077 0.000 0.278 116 K C -2.544 174.162 176.600 0.177 0.000 1.027 116 K CA -1.941 54.411 56.287 0.110 0.000 0.909 116 K CB 1.528 34.082 32.500 0.090 0.000 1.062 116 K HN 0.019 nan 8.250 nan 0.000 0.465 117 P HA 0.055 nan 4.420 nan 0.000 0.271 117 P C -1.087 176.345 177.300 0.219 0.000 1.216 117 P CA -0.090 63.077 63.100 0.112 0.000 0.776 117 P CB 0.348 32.075 31.700 0.046 0.000 0.881 118 F N -0.765 119.194 119.950 0.016 0.000 2.715 118 F HA 0.690 5.171 4.527 -0.077 0.000 0.318 118 F C -1.073 174.737 175.800 0.016 0.000 1.141 118 F CA -1.192 56.818 58.000 0.016 0.000 0.950 118 F CB 1.404 40.415 39.000 0.019 0.000 1.374 118 F HN 0.154 nan 8.300 nan 0.000 0.477 119 E N 1.090 121.357 120.200 0.111 0.000 2.288 119 E HA 0.651 4.955 4.350 -0.077 0.000 0.268 119 E C -2.050 174.657 176.600 0.178 0.000 0.885 119 E CA -1.091 55.308 56.400 -0.002 0.000 0.767 119 E CB 3.124 32.837 29.700 0.022 0.000 1.220 119 E HN 0.647 nan 8.360 nan 0.000 0.427 120 L N 1.740 123.020 121.223 0.095 0.000 2.476 120 L HA 0.308 4.602 4.340 -0.077 0.000 0.269 120 L C -1.326 175.592 176.870 0.080 0.000 0.965 120 L CA -0.214 54.723 54.840 0.161 0.000 0.845 120 L CB 1.806 44.035 42.059 0.283 0.000 1.259 120 L HN 0.451 nan 8.230 nan 0.000 0.403 121 E N 4.138 124.380 120.200 0.070 0.000 2.174 121 E HA 0.733 5.037 4.350 -0.077 0.000 0.282 121 E C -0.861 175.768 176.600 0.047 0.000 0.992 121 E CA -0.662 55.765 56.400 0.046 0.000 0.803 121 E CB 1.703 31.424 29.700 0.035 0.000 1.090 121 E HN 0.702 nan 8.360 nan 0.000 0.396 122 A N 3.391 126.235 122.820 0.039 0.000 2.413 122 A HA 0.636 4.910 4.320 -0.077 0.000 0.307 122 A C -1.110 176.488 177.584 0.024 0.000 1.087 122 A CA -0.780 51.279 52.037 0.037 0.000 0.750 122 A CB 1.315 20.342 19.000 0.045 0.000 1.296 122 A HN 0.710 nan 8.150 nan 0.000 0.423 123 D N -0.743 119.669 120.400 0.019 0.000 2.798 123 D HA 0.709 5.303 4.640 -0.077 0.000 0.308 123 D C 0.712 177.016 176.300 0.007 0.000 1.187 123 D CA 0.133 54.140 54.000 0.011 0.000 1.033 123 D CB 0.038 40.843 40.800 0.008 0.000 1.445 123 D HN 1.683 nan 8.370 nan 0.000 0.550 124 G N -0.511 108.289 108.800 0.000 0.000 2.594 124 G HA2 -0.317 3.597 3.960 -0.077 0.000 0.297 124 G HA3 -0.317 3.597 3.960 -0.077 0.000 0.297 124 G C 0.706 175.601 174.900 -0.009 0.000 1.273 124 G CA 0.599 45.696 45.100 -0.006 0.000 0.974 124 G HN 0.943 nan 8.290 nan 0.000 0.552 125 L N -0.298 120.918 121.223 -0.012 0.000 2.083 125 L HA 0.114 4.407 4.340 -0.077 0.000 0.209 125 L C 2.687 179.552 176.870 -0.009 0.000 1.083 125 L CA 2.823 57.651 54.840 -0.020 0.000 0.752 125 L CB -0.781 41.264 42.059 -0.024 0.000 0.899 125 L HN 0.717 nan 8.230 nan 0.000 0.433 126 L N -0.241 120.985 121.223 0.006 0.000 2.046 126 L HA -0.097 4.197 4.340 -0.077 0.000 0.208 126 L C 2.505 179.390 176.870 0.027 0.000 1.077 126 L CA 2.056 56.910 54.840 0.022 0.000 0.747 126 L CB -1.168 40.910 42.059 0.032 0.000 0.896 126 L HN 0.277 nan 8.230 nan 0.000 0.432 127 A N -0.194 122.638 122.820 0.019 0.000 1.858 127 A HA -0.210 4.064 4.320 -0.077 0.000 0.216 127 A C 2.284 179.878 177.584 0.018 0.000 1.190 127 A CA 2.209 54.257 52.037 0.019 0.000 0.617 127 A CB -0.908 18.099 19.000 0.011 0.000 0.827 127 A HN 0.487 nan 8.150 nan 0.000 0.443 128 I N -0.876 119.696 120.570 0.003 0.000 2.127 128 I HA -0.347 3.776 4.170 -0.077 0.000 0.241 128 I C 2.735 178.868 176.117 0.027 0.000 1.075 128 I CA 1.477 62.775 61.300 -0.003 0.000 1.334 128 I CB -0.556 37.423 38.000 -0.036 0.000 1.040 128 I HN 0.580 nan 8.210 nan 0.000 0.405 129 C N 1.383 120.688 119.300 0.009 0.000 2.376 129 C HA -0.239 4.175 4.460 -0.077 0.000 0.275 129 C C 2.778 177.822 174.990 0.091 0.000 1.200 129 C CA 1.311 60.344 59.018 0.025 0.000 1.756 129 C CB -0.972 26.774 27.740 0.009 0.000 2.050 129 C HN 0.420 nan 8.230 nan 0.000 0.460 130 I N 0.296 120.909 120.570 0.072 0.000 2.151 130 I HA -0.306 3.818 4.170 -0.077 0.000 0.243 130 I C 2.757 178.927 176.117 0.087 0.000 1.080 130 I CA 2.156 63.503 61.300 0.078 0.000 1.339 130 I CB -0.587 37.450 38.000 0.060 0.000 1.039 130 I HN 0.551 nan 8.210 nan 0.000 0.409 131 Q N -0.746 119.102 119.800 0.079 0.000 2.079 131 Q HA -0.261 4.033 4.340 -0.077 0.000 0.200 131 Q C 2.112 178.173 176.000 0.102 0.000 0.974 131 Q CA 1.717 57.564 55.803 0.073 0.000 0.840 131 Q CB -0.355 28.410 28.738 0.046 0.000 0.898 131 Q HN 0.590 nan 8.270 nan 0.000 0.430 132 H N 0.828 119.912 119.070 0.024 0.000 2.352 132 H HA -0.134 4.378 4.556 -0.073 0.000 0.299 132 H C 1.701 177.076 175.328 0.078 0.000 1.097 132 H CA 1.713 57.779 56.048 0.031 0.000 1.311 132 H CB 0.378 30.152 29.762 0.020 0.000 1.377 132 H HN 0.137 nan 8.280 nan 0.000 0.504 133 E N 0.148 120.523 120.200 0.292 0.000 2.158 133 E HA -0.110 4.194 4.350 -0.077 0.000 0.191 133 E C 2.329 179.027 176.600 0.163 0.000 0.982 133 E CA 0.790 57.362 56.400 0.285 0.000 0.823 133 E CB -0.166 29.657 29.700 0.204 0.000 0.766 133 E HN 0.651 nan 8.360 nan 0.000 0.468 134 M N 0.820 120.481 119.600 0.102 0.000 2.175 134 M HA -0.136 4.297 4.480 -0.077 0.000 0.264 134 M C 1.527 177.855 176.300 0.047 0.000 1.063 134 M CA 1.100 56.439 55.300 0.065 0.000 1.119 134 M CB -0.161 32.469 32.600 0.049 0.000 1.377 134 M HN -0.099 nan 8.290 nan 0.000 0.415 135 D N -0.250 120.160 120.400 0.017 0.000 2.104 135 D HA -0.188 4.406 4.640 -0.077 0.000 0.194 135 D C 1.928 178.197 176.300 -0.053 0.000 0.994 135 D CA 1.260 55.239 54.000 -0.036 0.000 0.830 135 D CB -0.487 40.265 40.800 -0.080 0.000 0.959 135 D HN 0.359 nan 8.370 nan 0.000 0.452 136 H N 0.038 119.086 119.070 -0.037 0.000 2.390 136 H HA -0.075 4.432 4.556 -0.083 0.000 0.298 136 H C 2.228 177.560 175.328 0.006 0.000 1.106 136 H CA 0.757 56.792 56.048 -0.021 0.000 1.297 136 H CB -0.267 29.490 29.762 -0.009 0.000 1.375 136 H HN 0.222 nan 8.280 nan 0.000 0.509 137 L N 0.846 122.151 121.223 0.137 0.000 2.376 137 L HA -0.061 4.233 4.340 -0.077 0.000 0.219 137 L C 1.821 178.730 176.870 0.065 0.000 1.133 137 L CA 0.486 55.380 54.840 0.090 0.000 0.816 137 L CB 0.060 42.156 42.059 0.062 0.000 0.933 137 L HN 0.111 nan 8.230 nan 0.000 0.449 138 V N -3.866 116.074 119.914 0.044 0.000 3.177 138 V HA 0.522 4.596 4.120 -0.077 0.000 0.342 138 V C 1.128 177.226 176.094 0.006 0.000 1.379 138 V CA 0.152 62.463 62.300 0.018 0.000 1.191 138 V CB -0.328 31.496 31.823 0.002 0.000 1.167 138 V HN 0.394 nan 8.190 nan 0.000 0.471 139 G N 0.665 109.485 108.800 0.032 0.000 2.160 139 G HA2 -0.315 3.598 3.960 -0.077 0.000 0.251 139 G HA3 -0.315 3.598 3.960 -0.077 0.000 0.251 139 G C 0.102 174.986 174.900 -0.026 0.000 1.008 139 G CA 0.677 45.790 45.100 0.022 0.000 0.724 139 G HN 0.788 nan 8.290 nan 0.000 0.514 140 K N 0.122 120.486 120.400 -0.061 0.000 2.235 140 K HA 0.710 4.984 4.320 -0.077 0.000 0.266 140 K C 0.454 176.932 176.600 -0.204 0.000 0.980 140 K CA -0.819 55.392 56.287 -0.127 0.000 0.849 140 K CB 0.537 32.960 32.500 -0.128 0.000 1.098 140 K HN 0.209 nan 8.250 nan 0.000 0.445 141 L N 4.727 125.834 121.223 -0.192 0.000 2.334 141 L HA 0.382 4.676 4.340 -0.077 0.000 0.270 141 L C 1.223 178.026 176.870 -0.110 0.000 1.018 141 L CA -0.913 53.790 54.840 -0.228 0.000 0.811 141 L CB 0.801 42.756 42.059 -0.173 0.000 1.271 141 L HN 0.746 nan 8.230 nan 0.000 0.443 142 F N 0.606 120.516 119.950 -0.068 0.000 2.269 142 F HA -0.192 4.290 4.527 -0.075 0.000 0.301 142 F C 2.138 178.056 175.800 0.196 0.000 1.082 142 F CA 1.106 59.190 58.000 0.140 0.000 1.360 142 F CB -0.575 38.483 39.000 0.097 0.000 1.041 142 F HN 0.519 nan 8.300 nan 0.000 0.512 143 M N -0.046 119.151 119.600 -0.671 0.000 2.279 143 M HA -0.090 4.344 4.480 -0.077 0.000 0.264 143 M C 0.890 177.092 176.300 -0.164 0.000 1.062 143 M CA 1.827 56.849 55.300 -0.463 0.000 1.099 143 M CB -0.943 31.351 32.600 -0.511 0.000 1.394 143 M HN -0.049 nan 8.290 nan 0.000 0.426 144 D N 0.568 120.868 120.400 -0.165 0.000 2.311 144 D HA -0.132 4.461 4.640 -0.077 0.000 0.212 144 D C 1.335 177.502 176.300 -0.222 0.000 0.972 144 D CA 1.366 55.238 54.000 -0.213 0.000 0.887 144 D CB -0.478 40.135 40.800 -0.312 0.000 0.915 144 D HN 0.607 nan 8.370 nan 0.000 0.497 145 Y N 0.051 120.329 120.300 -0.036 0.000 2.511 145 Y HA 0.168 4.674 4.550 -0.073 0.000 0.279 145 Y C 1.167 177.071 175.900 0.006 0.000 1.157 145 Y CA -0.052 58.048 58.100 0.001 0.000 1.300 145 Y CB 0.211 38.695 38.460 0.040 0.000 1.052 145 Y HN -0.141 nan 8.280 nan 0.000 0.529 146 L N -0.523 120.769 121.223 0.115 0.000 2.387 146 L HA 0.347 4.641 4.340 -0.077 0.000 0.266 146 L C 0.722 177.608 176.870 0.026 0.000 1.059 146 L CA -1.203 53.681 54.840 0.074 0.000 0.801 146 L CB 0.860 42.953 42.059 0.057 0.000 1.223 146 L HN -0.056 nan 8.230 nan 0.000 0.456 147 S N -0.054 115.661 115.700 0.025 0.000 2.568 147 S HA 0.103 4.527 4.470 -0.077 0.000 0.282 147 S C -1.892 172.704 174.600 -0.006 0.000 1.338 147 S CA -0.860 57.346 58.200 0.009 0.000 1.045 147 S CB 0.717 63.925 63.200 0.013 0.000 0.873 147 S HN 0.415 nan 8.310 nan 0.000 0.516 148 P HA -0.136 nan 4.420 nan 0.000 0.217 148 P C 1.504 178.796 177.300 -0.014 0.000 1.151 148 P CA 1.156 64.245 63.100 -0.019 0.000 0.849 148 P CB -0.041 31.648 31.700 -0.017 0.000 0.787 149 L N -1.033 120.186 121.223 -0.007 0.000 2.017 149 L HA -0.195 4.099 4.340 -0.077 0.000 0.208 149 L C 2.387 179.255 176.870 -0.002 0.000 1.073 149 L CA 1.739 56.577 54.840 -0.003 0.000 0.745 149 L CB -0.598 41.462 42.059 0.001 0.000 0.894 149 L HN -0.050 nan 8.230 nan 0.000 0.432 150 K N -0.583 119.817 120.400 0.001 0.000 2.097 150 K HA -0.171 4.103 4.320 -0.077 0.000 0.205 150 K C 2.169 178.762 176.600 -0.011 0.000 1.050 150 K CA 1.068 57.358 56.287 0.004 0.000 0.938 150 K CB 0.002 32.513 32.500 0.018 0.000 0.718 150 K HN 0.316 nan 8.250 nan 0.000 0.442 151 Q N 0.102 119.887 119.800 -0.025 0.000 2.096 151 Q HA -0.195 4.099 4.340 -0.077 0.000 0.204 151 Q C 2.047 178.025 176.000 -0.037 0.000 0.982 151 Q CA 1.179 56.954 55.803 -0.047 0.000 0.850 151 Q CB 0.075 28.780 28.738 -0.054 0.000 0.901 151 Q HN 0.256 nan 8.270 nan 0.000 0.422 152 Q N 0.092 119.878 119.800 -0.024 0.000 2.172 152 Q HA -0.057 4.237 4.340 -0.077 0.000 0.200 152 Q C 1.854 177.848 176.000 -0.011 0.000 0.964 152 Q CA 0.942 56.734 55.803 -0.017 0.000 0.855 152 Q CB -0.118 28.612 28.738 -0.013 0.000 0.918 152 Q HN 0.310 nan 8.270 nan 0.000 0.444 153 R N 0.126 120.623 120.500 -0.006 0.000 2.073 153 R HA -0.042 4.252 4.340 -0.077 0.000 0.234 153 R C 2.359 178.660 176.300 0.001 0.000 1.134 153 R CA 1.026 57.127 56.100 0.001 0.000 0.952 153 R CB -0.268 30.036 30.300 0.007 0.000 0.850 153 R HN 0.218 nan 8.270 nan 0.000 0.433 154 I N 0.130 120.696 120.570 -0.007 0.000 2.208 154 I HA -0.302 3.822 4.170 -0.077 0.000 0.245 154 I C 2.410 178.521 176.117 -0.010 0.000 1.097 154 I CA 1.441 62.734 61.300 -0.011 0.000 1.363 154 I CB -0.171 37.804 38.000 -0.042 0.000 1.051 154 I HN 0.129 nan 8.210 nan 0.000 0.413 155 R N 0.122 120.612 120.500 -0.017 0.000 2.092 155 R HA -0.144 4.150 4.340 -0.077 0.000 0.231 155 R C 2.337 178.637 176.300 -0.001 0.000 1.119 155 R CA 1.125 57.218 56.100 -0.011 0.000 0.970 155 R CB -0.215 30.074 30.300 -0.018 0.000 0.864 155 R HN 0.459 nan 8.270 nan 0.000 0.440 156 Q N 0.511 120.311 119.800 0.000 0.000 2.020 156 Q HA -0.174 4.120 4.340 -0.077 0.000 0.202 156 Q C 1.895 177.901 176.000 0.010 0.000 0.982 156 Q CA 1.531 57.336 55.803 0.005 0.000 0.838 156 Q CB -0.019 28.722 28.738 0.004 0.000 0.899 156 Q HN 0.239 nan 8.270 nan 0.000 0.423 157 K N -0.113 120.294 120.400 0.012 0.000 2.209 157 K HA -0.114 4.160 4.320 -0.077 0.000 0.204 157 K C 1.947 178.561 176.600 0.024 0.000 1.048 157 K CA 1.062 57.360 56.287 0.019 0.000 0.940 157 K CB 0.110 32.623 32.500 0.022 0.000 0.729 157 K HN 0.043 nan 8.250 nan 0.000 0.451 158 V N 1.025 120.953 119.914 0.024 0.000 2.446 158 V HA -0.131 3.942 4.120 -0.077 0.000 0.244 158 V C 2.225 178.337 176.094 0.031 0.000 1.039 158 V CA 1.219 63.539 62.300 0.033 0.000 1.045 158 V CB -0.203 31.641 31.823 0.036 0.000 0.681 158 V HN 0.305 nan 8.190 nan 0.000 0.459 159 E N 0.895 121.107 120.200 0.021 0.000 2.209 159 E HA -0.274 4.029 4.350 -0.077 0.000 0.196 159 E C 2.192 178.802 176.600 0.017 0.000 0.993 159 E CA 1.335 57.745 56.400 0.017 0.000 0.819 159 E CB -0.004 29.703 29.700 0.011 0.000 0.745 159 E HN 0.589 nan 8.360 nan 0.000 0.477 160 K N 0.111 120.522 120.400 0.018 0.000 2.031 160 K HA -0.077 4.197 4.320 -0.077 0.000 0.205 160 K C 2.426 179.038 176.600 0.021 0.000 1.049 160 K CA 0.713 57.010 56.287 0.018 0.000 0.939 160 K CB 0.008 32.518 32.500 0.017 0.000 0.717 160 K HN 0.133 nan 8.250 nan 0.000 0.438 161 L N 0.482 121.722 121.223 0.028 0.000 2.068 161 L HA -0.122 4.172 4.340 -0.077 0.000 0.204 161 L C 1.897 178.788 176.870 0.034 0.000 1.076 161 L CA 1.257 56.118 54.840 0.034 0.000 0.753 161 L CB -0.298 41.789 42.059 0.046 0.000 0.910 161 L HN 0.165 nan 8.230 nan 0.000 0.439 162 D N -0.475 119.947 120.400 0.037 0.000 2.218 162 D HA -0.182 4.412 4.640 -0.077 0.000 0.204 162 D C 2.256 178.565 176.300 0.014 0.000 0.976 162 D CA 0.647 54.664 54.000 0.028 0.000 0.853 162 D CB 0.100 40.918 40.800 0.030 0.000 0.939 162 D HN 0.052 nan 8.370 nan 0.000 0.481 163 R N -0.197 120.312 120.500 0.015 0.000 2.073 163 R HA -0.058 4.235 4.340 -0.077 0.000 0.234 163 R C 0.618 176.924 176.300 0.009 0.000 1.134 163 R CA 0.680 56.786 56.100 0.010 0.000 0.952 163 R CB -0.166 30.140 30.300 0.010 0.000 0.850 163 R HN 0.177 nan 8.270 nan 0.000 0.433 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.294 4.340 -0.077 0.000 0.249 164 L CA 0.000 54.847 54.840 0.011 0.000 0.813 164 L CB 0.000 42.068 42.059 0.014 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502