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 1gwc_1_A DATA FIRST_RESID 4 DATA SEQUENCE GDDLKLLGAW PSPFVTRVKL ALALKGLSYE DVEEDLYKKS ELLLKSNPVH DATA SEQUENCE KKIPVLIHNG APVCESMIIL QYIDEVFAST GPSLLPADPY ERAIARFWVA DATA SEQUENCE YVDDKLVAPW RQWLRGKTEE EKSEGKKQAF AAVGVLEGAL RECSKGGGFF DATA SEQUENCE GGDGVGLVDV ALGGVLSWMK VTEALSGDKI FDAAKTPLLA AWVERFIELD DATA SEQUENCE AAKAALPDVG RLLEFAKARE A 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.975 174.900 0.126 0.000 0.946 4 G CA 0.000 45.152 45.100 0.087 0.000 0.502 5 D N 1.588 122.098 120.400 0.184 0.000 2.440 5 D HA 0.429 5.069 4.640 0.001 0.000 0.252 5 D C -1.565 174.896 176.300 0.269 0.000 1.180 5 D CA -0.194 53.987 54.000 0.301 0.000 0.894 5 D CB 2.244 43.339 40.800 0.492 0.000 1.111 5 D HN 0.269 nan 8.370 nan 0.000 0.544 6 D N 2.074 122.611 120.400 0.228 0.000 2.256 6 D HA 0.376 5.016 4.640 0.001 0.000 0.250 6 D C -0.732 175.738 176.300 0.283 0.000 1.093 6 D CA -0.131 53.987 54.000 0.196 0.000 0.882 6 D CB 0.919 41.795 40.800 0.128 0.000 1.185 6 D HN 0.213 nan 8.370 nan 0.000 0.437 7 L N 3.571 124.934 121.223 0.235 0.000 2.386 7 L HA 0.509 4.849 4.340 0.001 0.000 0.271 7 L C -0.317 176.682 176.870 0.216 0.000 0.993 7 L CA -0.901 54.078 54.840 0.232 0.000 0.819 7 L CB 1.852 44.014 42.059 0.172 0.000 1.294 7 L HN 0.339 nan 8.230 nan 0.000 0.414 8 K N 3.359 123.870 120.400 0.186 0.000 2.507 8 K HA 0.534 4.855 4.320 0.001 0.000 0.251 8 K C -1.916 174.767 176.600 0.139 0.000 0.943 8 K CA -0.738 55.657 56.287 0.179 0.000 0.794 8 K CB 2.315 34.893 32.500 0.130 0.000 1.188 8 K HN 0.409 nan 8.250 nan 0.000 0.428 9 L N 6.148 127.473 121.223 0.170 0.000 2.280 9 L HA 0.421 4.761 4.340 0.001 0.000 0.287 9 L C -1.425 175.512 176.870 0.111 0.000 1.023 9 L CA -0.404 54.491 54.840 0.093 0.000 0.819 9 L CB 0.993 43.075 42.059 0.039 0.000 1.212 9 L HN 0.615 nan 8.230 nan 0.000 0.420 10 L N 5.946 127.216 121.223 0.079 0.000 2.265 10 L HA 0.814 5.154 4.340 0.001 0.000 0.288 10 L C 0.582 177.497 176.870 0.075 0.000 1.058 10 L CA -0.271 54.614 54.840 0.076 0.000 0.809 10 L CB 0.847 42.940 42.059 0.057 0.000 1.179 10 L HN 0.821 nan 8.230 nan 0.000 0.429 11 G N 2.030 110.883 108.800 0.088 0.000 2.649 11 G HA2 0.744 4.705 3.960 0.001 0.000 0.290 11 G HA3 0.744 4.705 3.960 0.001 0.000 0.290 11 G C -2.061 172.891 174.900 0.087 0.000 1.426 11 G CA -0.401 44.752 45.100 0.089 0.000 0.794 11 G HN 0.685 nan 8.290 nan 0.000 0.483 12 A N 0.060 122.915 122.820 0.057 0.000 2.343 12 A HA 0.589 4.910 4.320 0.001 0.000 0.308 12 A C 0.674 178.229 177.584 -0.049 0.000 1.092 12 A CA -0.479 51.555 52.037 -0.005 0.000 0.751 12 A CB 0.587 19.534 19.000 -0.089 0.000 1.203 12 A HN 1.354 nan 8.150 nan 0.000 0.452 13 W N 2.217 123.500 121.300 -0.030 0.000 2.374 13 W HA -0.041 4.620 4.660 0.000 0.000 0.288 13 W C -1.926 174.564 176.519 -0.048 0.000 1.218 13 W CA 1.644 58.969 57.345 -0.032 0.000 1.245 13 W CB -2.008 27.423 29.460 -0.048 0.000 1.126 13 W HN 0.526 nan 8.180 nan 0.000 0.545 14 P HA -0.062 nan 4.420 nan 0.000 0.226 14 P C 0.993 178.287 177.300 -0.010 0.000 1.153 14 P CA 1.324 64.041 63.100 -0.638 0.000 0.777 14 P CB -0.185 30.804 31.700 -1.185 0.000 0.794 15 S N 1.155 116.840 115.700 -0.024 0.000 2.516 15 S HA 0.108 4.578 4.470 0.001 0.000 0.282 15 S C -1.181 173.460 174.600 0.067 0.000 1.286 15 S CA -1.344 56.903 58.200 0.078 0.000 1.066 15 S CB 0.041 63.299 63.200 0.097 0.000 0.884 15 S HN 0.007 nan 8.310 nan 0.000 0.491 16 P HA -0.066 nan 4.420 nan 0.000 0.222 16 P C 0.896 178.066 177.300 -0.216 0.000 1.147 16 P CA 1.188 64.184 63.100 -0.173 0.000 0.790 16 P CB -0.075 31.378 31.700 -0.411 0.000 0.780 17 F N -0.550 119.443 119.950 0.073 0.000 2.293 17 F HA -0.077 4.450 4.527 0.001 0.000 0.297 17 F C 2.484 178.312 175.800 0.046 0.000 1.089 17 F CA 0.454 58.478 58.000 0.041 0.000 1.377 17 F CB -1.094 37.911 39.000 0.009 0.000 1.051 17 F HN -0.289 nan 8.300 nan 0.000 0.511 18 V N -0.430 119.601 119.914 0.195 0.000 2.379 18 V HA -0.235 3.886 4.120 0.001 0.000 0.245 18 V C 2.229 178.395 176.094 0.119 0.000 1.044 18 V CA 2.283 64.666 62.300 0.138 0.000 1.036 18 V CB -0.930 30.969 31.823 0.127 0.000 0.664 18 V HN 0.355 nan 8.190 nan 0.000 0.453 19 T N -0.130 114.493 114.554 0.116 0.000 2.746 19 T HA -0.210 4.140 4.350 0.001 0.000 0.267 19 T C 2.053 176.821 174.700 0.113 0.000 1.039 19 T CA 1.531 63.702 62.100 0.118 0.000 1.142 19 T CB -0.255 68.683 68.868 0.115 0.000 0.866 19 T HN 0.425 nan 8.240 nan 0.000 0.444 20 R N 0.351 120.916 120.500 0.108 0.000 2.105 20 R HA -0.049 4.291 4.340 0.001 0.000 0.239 20 R C 2.453 178.808 176.300 0.093 0.000 1.135 20 R CA 1.042 57.210 56.100 0.113 0.000 0.967 20 R CB -0.620 29.753 30.300 0.121 0.000 0.861 20 R HN 0.255 nan 8.270 nan 0.000 0.442 21 V N 1.275 121.233 119.914 0.073 0.000 2.453 21 V HA -0.182 3.938 4.120 0.001 0.000 0.247 21 V C 2.000 178.077 176.094 -0.028 0.000 1.048 21 V CA 1.538 63.850 62.300 0.021 0.000 1.049 21 V CB -0.331 31.493 31.823 0.002 0.000 0.672 21 V HN 0.286 nan 8.190 nan 0.000 0.457 22 K N 0.064 120.471 120.400 0.011 0.000 2.097 22 K HA -0.126 4.194 4.320 0.001 0.000 0.206 22 K C 2.116 178.748 176.600 0.052 0.000 1.049 22 K CA 1.317 57.626 56.287 0.035 0.000 0.933 22 K CB -0.335 32.239 32.500 0.124 0.000 0.717 22 K HN 0.349 nan 8.250 nan 0.000 0.442 23 L N 0.661 121.928 121.223 0.074 0.000 2.017 23 L HA -0.204 4.136 4.340 0.001 0.000 0.208 23 L C 2.649 179.546 176.870 0.045 0.000 1.073 23 L CA 1.256 56.144 54.840 0.080 0.000 0.745 23 L CB -0.608 41.548 42.059 0.162 0.000 0.894 23 L HN 0.204 nan 8.230 nan 0.000 0.432 24 A N 0.015 122.859 122.820 0.040 0.000 1.908 24 A HA -0.186 4.135 4.320 0.001 0.000 0.218 24 A C 2.244 179.811 177.584 -0.028 0.000 1.181 24 A CA 1.570 53.616 52.037 0.016 0.000 0.627 24 A CB -0.752 18.262 19.000 0.024 0.000 0.818 24 A HN 0.370 nan 8.150 nan 0.000 0.445 25 L N -0.960 120.222 121.223 -0.068 0.000 2.056 25 L HA -0.169 4.172 4.340 0.001 0.000 0.207 25 L C 3.067 179.928 176.870 -0.016 0.000 1.078 25 L CA 1.037 55.816 54.840 -0.102 0.000 0.749 25 L CB -0.487 41.416 42.059 -0.260 0.000 0.901 25 L HN 0.434 nan 8.230 nan 0.000 0.433 26 A N -0.035 122.799 122.820 0.024 0.000 1.930 26 A HA -0.115 4.205 4.320 0.001 0.000 0.217 26 A C 2.241 179.815 177.584 -0.018 0.000 1.175 26 A CA 1.098 53.151 52.037 0.027 0.000 0.627 26 A CB -0.631 18.389 19.000 0.032 0.000 0.815 26 A HN 0.338 nan 8.150 nan 0.000 0.443 27 L N -0.983 120.223 121.223 -0.029 0.000 2.127 27 L HA -0.188 4.152 4.340 0.001 0.000 0.211 27 L C 2.278 179.122 176.870 -0.043 0.000 1.089 27 L CA 1.599 56.412 54.840 -0.045 0.000 0.757 27 L CB -0.258 41.778 42.059 -0.038 0.000 0.899 27 L HN 0.335 nan 8.230 nan 0.000 0.434 28 K N -0.677 119.696 120.400 -0.045 0.000 2.367 28 K HA 0.150 4.471 4.320 0.001 0.000 0.194 28 K C 1.034 177.598 176.600 -0.060 0.000 1.027 28 K CA 0.532 56.786 56.287 -0.054 0.000 1.075 28 K CB 0.554 33.011 32.500 -0.073 0.000 0.845 28 K HN 0.330 nan 8.250 nan 0.000 0.529 29 G N 1.994 110.766 108.800 -0.047 0.000 2.176 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 29 G C -0.152 174.717 174.900 -0.052 0.000 1.024 29 G CA -0.107 44.970 45.100 -0.038 0.000 0.755 29 G HN 0.149 nan 8.290 nan 0.000 0.507 30 L N 1.209 122.390 121.223 -0.071 0.000 2.326 30 L HA 0.570 4.910 4.340 0.001 0.000 0.278 30 L C 1.151 178.046 176.870 0.041 0.000 1.092 30 L CA -0.118 54.653 54.840 -0.115 0.000 0.810 30 L CB 1.646 43.526 42.059 -0.298 0.000 1.153 30 L HN 0.375 nan 8.230 nan 0.000 0.439 31 S N 3.547 119.255 115.700 0.014 0.000 2.554 31 S HA 0.643 5.113 4.470 0.001 0.000 0.278 31 S C -0.832 173.852 174.600 0.140 0.000 1.242 31 S CA -0.370 57.852 58.200 0.037 0.000 1.051 31 S CB 0.891 64.078 63.200 -0.021 0.000 0.986 31 S HN 0.499 nan 8.310 nan 0.000 0.502 32 Y N -0.294 119.989 120.300 -0.030 0.000 2.656 32 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 32 Y C -0.944 174.961 175.900 0.008 0.000 1.179 32 Y CA -1.227 56.870 58.100 -0.005 0.000 1.050 32 Y CB 0.678 39.135 38.460 -0.006 0.000 1.308 32 Y HN 0.702 nan 8.280 nan 0.000 0.456 33 E N 1.709 121.985 120.200 0.127 0.000 2.194 33 E HA 0.156 4.507 4.350 0.001 0.000 0.284 33 E C -1.382 175.314 176.600 0.160 0.000 1.035 33 E CA -0.563 55.863 56.400 0.044 0.000 0.836 33 E CB 0.666 30.407 29.700 0.068 0.000 1.070 33 E HN 0.611 nan 8.360 nan 0.000 0.401 34 D N 4.092 124.526 120.400 0.056 0.000 2.347 34 D HA 0.204 4.844 4.640 0.001 0.000 0.235 34 D C -1.268 175.103 176.300 0.117 0.000 1.149 34 D CA -0.379 53.726 54.000 0.176 0.000 0.850 34 D CB 1.147 41.998 40.800 0.085 0.000 1.061 34 D HN 0.143 nan 8.370 nan 0.000 0.487 35 V N 3.604 123.598 119.914 0.132 0.000 2.417 35 V HA 0.282 4.403 4.120 0.001 0.000 0.291 35 V C 0.144 176.300 176.094 0.103 0.000 1.024 35 V CA -0.914 61.444 62.300 0.098 0.000 0.861 35 V CB 1.722 33.598 31.823 0.088 0.000 0.985 35 V HN 0.449 nan 8.190 nan 0.000 0.436 36 E N 3.734 123.992 120.200 0.097 0.000 2.227 36 E HA 0.373 4.724 4.350 0.001 0.000 0.282 36 E C -0.593 176.064 176.600 0.094 0.000 1.015 36 E CA -0.234 56.234 56.400 0.114 0.000 0.823 36 E CB 0.846 30.626 29.700 0.134 0.000 1.081 36 E HN 0.581 nan 8.360 nan 0.000 0.396 37 E N 2.960 123.212 120.200 0.086 0.000 2.183 37 E HA 0.174 4.524 4.350 0.001 0.000 0.271 37 E C -1.098 175.542 176.600 0.066 0.000 0.919 37 E CA -0.765 55.675 56.400 0.066 0.000 0.781 37 E CB 1.603 31.332 29.700 0.048 0.000 1.140 37 E HN 0.494 nan 8.360 nan 0.000 0.402 38 D N 3.108 123.550 120.400 0.071 0.000 2.317 38 D HA 0.136 4.776 4.640 0.001 0.000 0.234 38 D C 0.826 177.155 176.300 0.049 0.000 1.112 38 D CA -0.359 53.697 54.000 0.093 0.000 0.840 38 D CB 0.851 41.721 40.800 0.117 0.000 1.078 38 D HN 0.345 nan 8.370 nan 0.000 0.486 39 L N 3.330 124.550 121.223 -0.005 0.000 2.551 39 L HA -0.064 4.276 4.340 0.001 0.000 0.228 39 L C 0.878 177.534 176.870 -0.357 0.000 1.153 39 L CA 0.467 55.205 54.840 -0.169 0.000 0.851 39 L CB -0.269 41.647 42.059 -0.238 0.000 0.959 39 L HN 0.497 nan 8.230 nan 0.000 0.451 40 Y N -0.600 119.726 120.300 0.044 0.000 2.457 40 Y HA 0.140 4.691 4.550 0.001 0.000 0.263 40 Y C 1.204 177.125 175.900 0.034 0.000 1.164 40 Y CA 0.086 58.208 58.100 0.037 0.000 1.274 40 Y CB 0.455 38.940 38.460 0.040 0.000 1.097 40 Y HN -0.021 nan 8.280 nan 0.000 0.523 41 K N 1.016 121.491 120.400 0.124 0.000 3.200 41 K HA 0.188 4.509 4.320 0.001 0.000 0.179 41 K C -1.128 175.504 176.600 0.055 0.000 1.153 41 K CA -0.237 56.102 56.287 0.088 0.000 0.836 41 K CB 0.191 32.748 32.500 0.096 0.000 1.051 41 K HN -0.027 nan 8.250 nan 0.000 0.594 42 K N 1.222 121.640 120.400 0.029 0.000 2.382 42 K HA 0.049 4.370 4.320 0.001 0.000 0.275 42 K C 0.432 177.048 176.600 0.027 0.000 1.009 42 K CA 0.003 56.303 56.287 0.021 0.000 0.970 42 K CB 0.804 33.306 32.500 0.003 0.000 0.934 42 K HN 0.479 nan 8.250 nan 0.000 0.479 43 S N 1.257 116.974 115.700 0.029 0.000 2.585 43 S HA 0.022 4.492 4.470 0.001 0.000 0.273 43 S C 1.031 175.644 174.600 0.022 0.000 1.339 43 S CA -0.605 57.612 58.200 0.029 0.000 1.028 43 S CB 1.317 64.537 63.200 0.033 0.000 0.906 43 S HN 0.619 nan 8.310 nan 0.000 0.528 44 E N 0.565 120.777 120.200 0.021 0.000 2.097 44 E HA -0.132 4.218 4.350 0.001 0.000 0.196 44 E C 1.634 178.243 176.600 0.016 0.000 1.000 44 E CA 1.292 57.702 56.400 0.016 0.000 0.804 44 E CB -0.517 29.192 29.700 0.015 0.000 0.740 44 E HN 0.718 nan 8.360 nan 0.000 0.454 45 L N -0.124 121.111 121.223 0.020 0.000 2.083 45 L HA -0.097 4.244 4.340 0.001 0.000 0.209 45 L C 2.130 179.012 176.870 0.020 0.000 1.083 45 L CA 1.410 56.263 54.840 0.021 0.000 0.752 45 L CB -0.607 41.469 42.059 0.028 0.000 0.899 45 L HN 0.267 nan 8.230 nan 0.000 0.433 46 L N -0.858 120.378 121.223 0.022 0.000 2.027 46 L HA -0.130 4.210 4.340 0.001 0.000 0.206 46 L C 2.231 179.108 176.870 0.012 0.000 1.074 46 L CA 1.790 56.642 54.840 0.019 0.000 0.745 46 L CB -0.649 41.423 42.059 0.021 0.000 0.898 46 L HN 0.287 nan 8.230 nan 0.000 0.433 47 L N -0.763 120.466 121.223 0.009 0.000 2.141 47 L HA -0.177 4.164 4.340 0.001 0.000 0.209 47 L C 2.424 179.294 176.870 -0.001 0.000 1.094 47 L CA 1.239 56.081 54.840 0.003 0.000 0.763 47 L CB -0.514 41.547 42.059 0.003 0.000 0.908 47 L HN 0.246 nan 8.230 nan 0.000 0.437 48 K N -0.876 119.525 120.400 0.001 0.000 2.305 48 K HA 0.028 4.348 4.320 0.001 0.000 0.199 48 K C 2.170 178.767 176.600 -0.005 0.000 1.047 48 K CA 0.673 56.958 56.287 -0.003 0.000 0.976 48 K CB 0.208 32.708 32.500 0.000 0.000 0.765 48 K HN 0.116 nan 8.250 nan 0.000 0.474 49 S N 1.027 116.727 115.700 0.000 0.000 2.425 49 S HA -0.034 4.436 4.470 0.001 0.000 0.225 49 S C 0.779 175.376 174.600 -0.005 0.000 1.024 49 S CA 0.605 58.804 58.200 -0.001 0.000 0.951 49 S CB 0.042 63.246 63.200 0.007 0.000 0.796 49 S HN 0.205 nan 8.310 nan 0.000 0.498 50 N N 1.081 119.781 118.700 -0.000 0.000 2.765 50 N HA 0.261 5.001 4.740 0.001 0.000 0.277 50 N C -2.324 173.180 175.510 -0.010 0.000 1.750 50 N CA -2.050 51.002 53.050 0.003 0.000 0.827 50 N CB 1.030 39.534 38.487 0.029 0.000 1.200 50 N HN 0.020 nan 8.380 nan 0.000 0.494 51 P HA -0.074 nan 4.420 nan 0.000 0.223 51 P C 1.211 178.469 177.300 -0.070 0.000 1.151 51 P CA 0.564 63.641 63.100 -0.039 0.000 0.787 51 P CB 0.744 32.420 31.700 -0.040 0.000 0.788 52 V N 0.177 120.017 119.914 -0.122 0.000 2.379 52 V HA -0.146 3.975 4.120 0.001 0.000 0.245 52 V C 2.413 178.340 176.094 -0.279 0.000 1.044 52 V CA 1.770 63.923 62.300 -0.245 0.000 1.036 52 V CB -1.181 30.401 31.823 -0.402 0.000 0.664 52 V HN 0.225 nan 8.190 nan 0.000 0.453 53 H N -0.697 118.346 119.070 -0.044 0.000 2.855 53 H HA 0.257 4.813 4.556 0.001 0.000 0.259 53 H C 0.784 176.083 175.328 -0.049 0.000 0.972 53 H CA 0.093 56.110 56.048 -0.051 0.000 1.213 53 H CB 0.369 30.092 29.762 -0.064 0.000 1.451 53 H HN 0.364 nan 8.280 nan 0.000 0.484 54 K N 1.174 121.623 120.400 0.082 0.000 3.117 54 K HA -0.175 4.146 4.320 0.001 0.000 0.269 54 K C -0.323 176.290 176.600 0.021 0.000 1.098 54 K CA 0.576 56.881 56.287 0.031 0.000 0.785 54 K CB -0.961 31.543 32.500 0.007 0.000 1.242 54 K HN 0.303 nan 8.250 nan 0.000 0.491 55 K N 0.128 120.549 120.400 0.035 0.000 2.295 55 K HA 0.585 4.905 4.320 0.001 0.000 0.239 55 K C 0.053 176.652 176.600 -0.003 0.000 0.991 55 K CA -1.129 55.153 56.287 -0.009 0.000 0.845 55 K CB 1.095 33.556 32.500 -0.065 0.000 1.197 55 K HN 0.071 nan 8.250 nan 0.000 0.441 56 I N -1.223 119.348 120.570 0.001 0.000 2.707 56 I HA 0.504 4.674 4.170 0.001 0.000 0.309 56 I C -2.471 173.666 176.117 0.034 0.000 1.001 56 I CA -2.614 58.701 61.300 0.024 0.000 1.129 56 I CB 0.339 38.363 38.000 0.040 0.000 1.308 56 I HN 0.397 nan 8.210 nan 0.000 0.466 57 P HA 0.404 nan 4.420 nan 0.000 0.279 57 P C -1.110 176.206 177.300 0.027 0.000 1.252 57 P CA -0.384 62.748 63.100 0.053 0.000 0.811 57 P CB 1.652 33.395 31.700 0.071 0.000 1.035 58 V N 2.202 122.133 119.914 0.029 0.000 2.623 58 V HA 0.261 4.382 4.120 0.001 0.000 0.304 58 V C -0.109 175.998 176.094 0.022 0.000 1.054 58 V CA -0.730 61.581 62.300 0.018 0.000 0.882 58 V CB 1.757 33.592 31.823 0.020 0.000 1.002 58 V HN 0.433 nan 8.190 nan 0.000 0.424 59 L N 6.286 127.516 121.223 0.012 0.000 2.307 59 L HA 0.682 5.022 4.340 0.001 0.000 0.282 59 L C -0.630 176.267 176.870 0.044 0.000 1.051 59 L CA 0.219 55.076 54.840 0.027 0.000 0.804 59 L CB 1.158 43.237 42.059 0.033 0.000 1.197 59 L HN 0.557 nan 8.230 nan 0.000 0.431 60 I N 4.981 125.604 120.570 0.087 0.000 2.389 60 I HA 0.299 4.469 4.170 0.001 0.000 0.288 60 I C -0.838 175.404 176.117 0.208 0.000 0.999 60 I CA -0.525 60.839 61.300 0.107 0.000 1.129 60 I CB 1.252 39.300 38.000 0.080 0.000 1.288 60 I HN 0.631 nan 8.210 nan 0.000 0.444 61 H N 7.964 127.088 119.070 0.091 0.000 2.685 61 H HA 0.250 4.806 4.556 0.001 0.000 0.307 61 H C -0.328 175.074 175.328 0.122 0.000 1.017 61 H CA -0.475 55.671 56.048 0.163 0.000 1.237 61 H CB 0.744 30.682 29.762 0.293 0.000 1.409 61 H HN 0.665 nan 8.280 nan 0.000 0.488 62 N N 3.840 122.545 118.700 0.009 0.000 2.740 62 N HA -0.183 4.557 4.740 0.001 0.000 0.248 62 N C 1.110 176.599 175.510 -0.036 0.000 1.062 62 N CA 1.508 54.517 53.050 -0.069 0.000 0.704 62 N CB -1.369 36.979 38.487 -0.231 0.000 0.968 62 N HN 1.106 nan 8.380 nan 0.000 0.547 63 G N -2.304 106.506 108.800 0.016 0.000 2.225 63 G HA2 -0.172 3.789 3.960 0.001 0.000 0.254 63 G HA3 -0.172 3.789 3.960 0.001 0.000 0.254 63 G C 0.201 175.104 174.900 0.004 0.000 0.988 63 G CA 0.757 45.864 45.100 0.012 0.000 0.625 63 G HN 1.260 nan 8.290 nan 0.000 0.527 64 A N 1.747 124.564 122.820 -0.005 0.000 2.290 64 A HA 0.775 5.095 4.320 0.001 0.000 0.310 64 A C -1.887 175.686 177.584 -0.019 0.000 1.202 64 A CA -1.179 50.847 52.037 -0.019 0.000 0.837 64 A CB 1.277 20.253 19.000 -0.039 0.000 1.139 64 A HN 0.225 nan 8.150 nan 0.000 0.509 65 P HA 0.426 nan 4.420 nan 0.000 0.284 65 P C -0.883 176.354 177.300 -0.104 0.000 1.253 65 P CA -0.218 62.855 63.100 -0.045 0.000 0.800 65 P CB 1.530 33.215 31.700 -0.026 0.000 0.961 66 V N 3.129 122.973 119.914 -0.116 0.000 2.577 66 V HA 0.329 4.449 4.120 0.001 0.000 0.303 66 V C 0.190 176.242 176.094 -0.070 0.000 1.042 66 V CA -0.323 61.881 62.300 -0.160 0.000 0.872 66 V CB 1.789 33.423 31.823 -0.315 0.000 0.998 66 V HN 0.711 nan 8.190 nan 0.000 0.423 67 C N 2.737 122.009 119.300 -0.047 0.000 2.486 67 C HA 0.789 5.249 4.460 0.001 0.000 0.348 67 C C -0.275 174.703 174.990 -0.021 0.000 1.203 67 C CA -0.591 58.417 59.018 -0.017 0.000 1.911 67 C CB 1.249 28.998 27.740 0.015 0.000 2.340 67 C HN 0.970 nan 8.230 nan 0.000 0.511 68 E N 0.440 120.617 120.200 -0.038 0.000 7.504 68 E HA -0.144 4.206 4.350 0.001 0.000 0.337 68 E C 0.893 177.479 176.600 -0.024 0.000 0.701 68 E CA 0.736 57.095 56.400 -0.069 0.000 1.302 68 E CB -0.916 28.742 29.700 -0.070 0.000 0.927 68 E HN 1.061 nan 8.360 nan 0.000 0.263 69 S N 2.576 118.269 115.700 -0.010 0.000 2.368 69 S HA -0.276 4.194 4.470 0.001 0.000 0.226 69 S C 1.686 176.323 174.600 0.061 0.000 1.044 69 S CA 1.678 59.916 58.200 0.065 0.000 1.062 69 S CB -0.065 63.236 63.200 0.168 0.000 0.931 69 S HN 0.526 nan 8.310 nan 0.000 0.440 70 M N 1.001 120.628 119.600 0.045 0.000 2.319 70 M HA 0.276 4.756 4.480 0.001 0.000 0.265 70 M C 2.225 178.554 176.300 0.048 0.000 1.068 70 M CA 0.658 55.987 55.300 0.049 0.000 1.118 70 M CB -1.282 31.340 32.600 0.036 0.000 1.395 70 M HN 0.381 nan 8.290 nan 0.000 0.435 71 I N -0.045 120.547 120.570 0.036 0.000 2.286 71 I HA -0.256 3.914 4.170 0.001 0.000 0.245 71 I C 2.279 178.448 176.117 0.087 0.000 1.104 71 I CA 0.987 62.316 61.300 0.049 0.000 1.397 71 I CB -0.275 37.738 38.000 0.022 0.000 1.072 71 I HN 0.138 nan 8.210 nan 0.000 0.417 72 I N 0.345 120.958 120.570 0.072 0.000 2.151 72 I HA -0.330 3.840 4.170 0.001 0.000 0.243 72 I C 2.432 178.638 176.117 0.147 0.000 1.080 72 I CA 1.415 62.781 61.300 0.110 0.000 1.339 72 I CB -0.281 37.757 38.000 0.063 0.000 1.039 72 I HN 0.184 nan 8.210 nan 0.000 0.409 73 L N 0.124 121.408 121.223 0.101 0.000 2.042 73 L HA -0.257 4.083 4.340 0.001 0.000 0.210 73 L C 2.545 179.471 176.870 0.093 0.000 1.076 73 L CA 1.879 56.773 54.840 0.089 0.000 0.749 73 L CB -0.799 41.306 42.059 0.076 0.000 0.893 73 L HN 0.296 nan 8.230 nan 0.000 0.432 74 Q N -2.535 117.325 119.800 0.099 0.000 2.187 74 Q HA -0.212 4.128 4.340 0.001 0.000 0.199 74 Q C 2.114 178.175 176.000 0.102 0.000 0.957 74 Q CA 1.268 57.122 55.803 0.085 0.000 0.857 74 Q CB -0.270 28.515 28.738 0.078 0.000 0.929 74 Q HN 0.530 nan 8.270 nan 0.000 0.453 75 Y N 1.364 121.680 120.300 0.027 0.000 2.181 75 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 75 Y C 1.819 177.737 175.900 0.029 0.000 1.146 75 Y CA 1.369 59.482 58.100 0.022 0.000 1.164 75 Y CB -0.104 38.374 38.460 0.029 0.000 0.982 75 Y HN -0.011 nan 8.280 nan 0.000 0.515 76 I N 0.085 120.700 120.570 0.076 0.000 2.286 76 I HA -0.281 3.889 4.170 0.001 0.000 0.248 76 I C 1.918 178.064 176.117 0.050 0.000 1.115 76 I CA 1.750 63.104 61.300 0.090 0.000 1.392 76 I CB -0.426 37.654 38.000 0.134 0.000 1.065 76 I HN 0.211 nan 8.210 nan 0.000 0.418 77 D N 0.695 121.107 120.400 0.019 0.000 2.144 77 D HA -0.166 4.474 4.640 0.001 0.000 0.199 77 D C 2.137 178.417 176.300 -0.034 0.000 0.984 77 D CA 1.222 55.230 54.000 0.014 0.000 0.834 77 D CB 0.136 40.951 40.800 0.026 0.000 0.955 77 D HN 0.361 nan 8.370 nan 0.000 0.465 78 E N -0.679 119.463 120.200 -0.097 0.000 2.086 78 E HA -0.039 4.311 4.350 0.001 0.000 0.190 78 E C 2.182 178.639 176.600 -0.238 0.000 0.975 78 E CA 0.385 56.705 56.400 -0.133 0.000 0.813 78 E CB 0.269 29.902 29.700 -0.111 0.000 0.768 78 E HN 0.101 nan 8.360 nan 0.000 0.457 79 V N 0.446 120.089 119.914 -0.450 0.000 2.488 79 V HA -0.132 3.988 4.120 0.001 0.000 0.246 79 V C 1.031 176.705 176.094 -0.699 0.000 1.046 79 V CA 1.335 63.220 62.300 -0.691 0.000 1.053 79 V CB -0.189 30.913 31.823 -1.202 0.000 0.679 79 V HN 0.176 nan 8.190 nan 0.000 0.458 80 F N -0.173 119.666 119.950 -0.186 0.000 2.925 80 F HA 0.494 5.021 4.527 0.001 0.000 0.302 80 F C 1.693 177.446 175.800 -0.078 0.000 1.189 80 F CA 0.284 58.213 58.000 -0.118 0.000 1.346 80 F CB -0.177 38.749 39.000 -0.124 0.000 0.954 80 F HN 0.020 nan 8.300 nan 0.000 0.506 81 A N 0.110 122.935 122.820 0.008 0.000 1.978 81 A HA -0.224 4.097 4.320 0.001 0.000 0.220 81 A C 2.334 179.935 177.584 0.028 0.000 1.170 81 A CA 2.156 54.200 52.037 0.012 0.000 0.636 81 A CB -0.714 18.275 19.000 -0.018 0.000 0.810 81 A HN 0.430 nan 8.150 nan 0.000 0.448 82 S N -1.722 113.999 115.700 0.035 0.000 2.603 82 S HA 0.096 4.566 4.470 0.001 0.000 0.220 82 S C 0.448 175.077 174.600 0.049 0.000 0.967 82 S CA 0.580 58.801 58.200 0.035 0.000 0.920 82 S CB -0.359 62.859 63.200 0.029 0.000 0.773 82 S HN 0.277 nan 8.310 nan 0.000 0.529 83 T N 2.616 117.215 114.554 0.075 0.000 2.788 83 T HA 0.652 5.003 4.350 0.001 0.000 0.296 83 T C 0.502 175.219 174.700 0.029 0.000 1.009 83 T CA 0.228 62.362 62.100 0.058 0.000 0.949 83 T CB 0.661 69.579 68.868 0.083 0.000 0.946 83 T HN 0.824 nan 8.240 nan 0.000 0.453 84 G N 5.676 114.482 108.800 0.010 0.000 2.750 84 G HA2 -0.131 3.829 3.960 0.001 0.000 0.228 84 G HA3 -0.131 3.829 3.960 0.001 0.000 0.228 84 G C -2.758 172.143 174.900 0.001 0.000 1.367 84 G CA -1.125 43.973 45.100 -0.003 0.000 0.871 84 G HN 0.627 nan 8.290 nan 0.000 0.560 85 P HA 0.485 nan 4.420 nan 0.000 0.274 85 P C -0.291 177.011 177.300 0.003 0.000 1.237 85 P CA -0.233 62.863 63.100 -0.007 0.000 0.793 85 P CB 1.148 32.833 31.700 -0.025 0.000 0.977 86 S N 0.702 116.407 115.700 0.010 0.000 2.578 86 S HA 0.287 4.757 4.470 0.001 0.000 0.283 86 S C 1.532 176.145 174.600 0.022 0.000 1.195 86 S CA -0.713 57.498 58.200 0.019 0.000 1.050 86 S CB 0.719 63.933 63.200 0.023 0.000 1.012 86 S HN 0.345 nan 8.310 nan 0.000 0.511 87 L N 1.308 122.550 121.223 0.032 0.000 2.240 87 L HA 0.171 4.511 4.340 0.001 0.000 0.211 87 L C 0.086 176.988 176.870 0.055 0.000 1.106 87 L CA 0.959 55.827 54.840 0.046 0.000 0.793 87 L CB -0.177 41.915 42.059 0.054 0.000 0.927 87 L HN 0.419 nan 8.230 nan 0.000 0.446 88 L N 0.241 121.493 121.223 0.048 0.000 2.325 88 L HA 0.383 4.724 4.340 0.001 0.000 0.278 88 L C -2.086 174.813 176.870 0.049 0.000 1.023 88 L CA -2.094 52.777 54.840 0.052 0.000 0.811 88 L CB 1.307 43.393 42.059 0.045 0.000 1.249 88 L HN -0.197 nan 8.230 nan 0.000 0.431 89 P HA 0.065 nan 4.420 nan 0.000 0.271 89 P C 0.097 177.426 177.300 0.048 0.000 1.233 89 P CA -0.243 62.891 63.100 0.057 0.000 0.789 89 P CB 0.792 32.534 31.700 0.071 0.000 0.951 90 A N 1.080 123.927 122.820 0.045 0.000 1.855 90 A HA -0.115 4.205 4.320 0.001 0.000 0.215 90 A C 0.918 178.530 177.584 0.047 0.000 1.191 90 A CA 1.370 53.431 52.037 0.040 0.000 0.613 90 A CB -1.315 17.707 19.000 0.037 0.000 0.829 90 A HN 0.647 nan 8.150 nan 0.000 0.442 91 D N -0.576 119.860 120.400 0.059 0.000 2.417 91 D HA 0.214 4.854 4.640 0.001 0.000 0.250 91 D C -1.637 174.711 176.300 0.080 0.000 1.166 91 D CA -1.511 52.533 54.000 0.073 0.000 0.881 91 D CB 0.946 41.801 40.800 0.091 0.000 1.164 91 D HN 0.012 nan 8.370 nan 0.000 0.467 92 P HA -0.176 nan 4.420 nan 0.000 0.216 92 P C 0.862 178.208 177.300 0.078 0.000 1.150 92 P CA 1.022 64.163 63.100 0.068 0.000 0.843 92 P CB -0.085 31.654 31.700 0.065 0.000 0.787 93 Y N 1.133 121.448 120.300 0.025 0.000 2.163 93 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 93 Y C 2.244 178.167 175.900 0.039 0.000 1.136 93 Y CA 1.686 59.800 58.100 0.022 0.000 1.147 93 Y CB -0.575 37.894 38.460 0.015 0.000 0.987 93 Y HN -0.036 nan 8.280 nan 0.000 0.509 94 E N -0.406 119.860 120.200 0.109 0.000 2.110 94 E HA -0.216 4.135 4.350 0.001 0.000 0.193 94 E C 2.262 178.878 176.600 0.028 0.000 0.988 94 E CA 1.081 57.529 56.400 0.079 0.000 0.804 94 E CB -0.095 29.679 29.700 0.125 0.000 0.745 94 E HN 0.477 nan 8.360 nan 0.000 0.458 95 R N 0.431 120.944 120.500 0.022 0.000 2.081 95 R HA -0.088 4.253 4.340 0.001 0.000 0.235 95 R C 2.397 178.690 176.300 -0.011 0.000 1.131 95 R CA 1.131 57.244 56.100 0.021 0.000 0.960 95 R CB -0.302 30.013 30.300 0.025 0.000 0.856 95 R HN 0.093 nan 8.270 nan 0.000 0.436 96 A N 1.415 124.187 122.820 -0.081 0.000 1.908 96 A HA -0.159 4.161 4.320 0.001 0.000 0.218 96 A C 2.051 179.567 177.584 -0.114 0.000 1.181 96 A CA 1.275 53.240 52.037 -0.120 0.000 0.627 96 A CB -0.397 18.471 19.000 -0.221 0.000 0.818 96 A HN 0.108 nan 8.150 nan 0.000 0.445 97 I N -0.116 120.348 120.570 -0.177 0.000 2.252 97 I HA -0.208 3.962 4.170 0.001 0.000 0.245 97 I C 2.912 179.142 176.117 0.189 0.000 1.102 97 I CA 1.374 62.639 61.300 -0.058 0.000 1.385 97 I CB -1.699 36.284 38.000 -0.029 0.000 1.064 97 I HN 0.361 nan 8.210 nan 0.000 0.414 98 A N 1.023 123.938 122.820 0.160 0.000 1.902 98 A HA -0.196 4.125 4.320 0.001 0.000 0.217 98 A C 2.472 180.155 177.584 0.166 0.000 1.181 98 A CA 1.338 53.496 52.037 0.202 0.000 0.623 98 A CB -0.585 18.495 19.000 0.134 0.000 0.818 98 A HN 0.318 nan 8.150 nan 0.000 0.443 99 R N -1.978 118.584 120.500 0.102 0.000 2.120 99 R HA -0.104 4.236 4.340 0.001 0.000 0.234 99 R C 1.928 178.263 176.300 0.059 0.000 1.123 99 R CA 1.438 57.578 56.100 0.067 0.000 0.975 99 R CB -0.473 29.851 30.300 0.040 0.000 0.866 99 R HN 0.601 nan 8.270 nan 0.000 0.446 100 F N -0.183 119.704 119.950 -0.104 0.000 2.102 100 F HA -0.214 4.313 4.527 0.001 0.000 0.298 100 F C 1.464 177.131 175.800 -0.221 0.000 1.105 100 F CA 1.458 59.314 58.000 -0.241 0.000 1.239 100 F CB -0.224 38.504 39.000 -0.453 0.000 0.991 100 F HN 0.002 nan 8.300 nan 0.000 0.474 101 W N -0.779 120.551 121.300 0.050 0.000 2.518 101 W HA -0.017 4.643 4.660 0.001 0.000 0.273 101 W C 2.286 178.724 176.519 -0.136 0.000 1.247 101 W CA 0.755 58.051 57.345 -0.081 0.000 1.288 101 W CB -0.476 28.972 29.460 -0.021 0.000 1.107 101 W HN -0.248 nan 8.180 nan 0.000 0.586 102 V N 0.695 120.662 119.914 0.088 0.000 2.295 102 V HA -0.320 3.801 4.120 0.001 0.000 0.246 102 V C 2.345 178.422 176.094 -0.028 0.000 1.049 102 V CA 2.112 64.422 62.300 0.017 0.000 1.024 102 V CB -1.347 30.488 31.823 0.019 0.000 0.648 102 V HN 0.219 nan 8.190 nan 0.000 0.447 103 A N -1.239 121.523 122.820 -0.097 0.000 1.933 103 A HA -0.267 4.053 4.320 0.001 0.000 0.218 103 A C 2.139 179.610 177.584 -0.189 0.000 1.175 103 A CA 1.970 53.915 52.037 -0.153 0.000 0.628 103 A CB -0.776 18.101 19.000 -0.205 0.000 0.814 103 A HN 0.634 nan 8.150 nan 0.000 0.444 104 Y N 0.423 120.504 120.300 -0.366 0.000 2.165 104 Y HA -0.205 4.346 4.550 0.000 0.000 0.286 104 Y C 2.406 178.248 175.900 -0.097 0.000 1.155 104 Y CA 1.987 59.920 58.100 -0.279 0.000 1.164 104 Y CB -0.252 38.060 38.460 -0.246 0.000 0.978 104 Y HN 0.085 nan 8.280 nan 0.000 0.513 105 V N 0.372 120.323 119.914 0.062 0.000 2.261 105 V HA -0.311 3.810 4.120 0.001 0.000 0.246 105 V C 2.067 178.130 176.094 -0.051 0.000 1.047 105 V CA 2.249 64.556 62.300 0.011 0.000 1.015 105 V CB -0.657 31.157 31.823 -0.014 0.000 0.642 105 V HN 0.399 nan 8.190 nan 0.000 0.446 106 D N 0.147 120.525 120.400 -0.038 0.000 2.104 106 D HA -0.166 4.475 4.640 0.001 0.000 0.194 106 D C 1.844 178.107 176.300 -0.061 0.000 0.994 106 D CA 1.716 55.708 54.000 -0.013 0.000 0.830 106 D CB -0.281 40.512 40.800 -0.012 0.000 0.959 106 D HN 0.464 nan 8.370 nan 0.000 0.452 107 D N -0.475 119.838 120.400 -0.144 0.000 2.271 107 D HA -0.016 4.625 4.640 0.001 0.000 0.206 107 D C 1.728 177.895 176.300 -0.221 0.000 0.967 107 D CA 0.644 54.545 54.000 -0.165 0.000 0.867 107 D CB 0.241 40.927 40.800 -0.191 0.000 0.960 107 D HN 0.081 nan 8.370 nan 0.000 0.509 108 K N -0.287 119.881 120.400 -0.387 0.000 2.391 108 K HA 0.183 4.503 4.320 0.001 0.000 0.197 108 K C 1.509 177.958 176.600 -0.253 0.000 1.087 108 K CA -0.053 55.969 56.287 -0.441 0.000 1.012 108 K CB 0.873 32.726 32.500 -1.078 0.000 0.925 108 K HN 0.101 nan 8.250 nan 0.000 0.547 109 L N -0.137 120.978 121.223 -0.180 0.000 2.488 109 L HA 0.138 4.479 4.340 0.001 0.000 0.186 109 L C 1.830 178.746 176.870 0.078 0.000 1.124 109 L CA 0.897 55.716 54.840 -0.035 0.000 0.838 109 L CB -0.340 41.703 42.059 -0.025 0.000 1.107 109 L HN -0.230 nan 8.230 nan 0.000 0.494 110 V N 0.637 120.599 119.914 0.081 0.000 2.307 110 V HA -0.195 3.925 4.120 0.001 0.000 0.245 110 V C 2.777 179.041 176.094 0.284 0.000 1.045 110 V CA 1.597 64.036 62.300 0.231 0.000 1.024 110 V CB -1.256 30.677 31.823 0.185 0.000 0.651 110 V HN 0.548 nan 8.190 nan 0.000 0.449 111 A N 0.784 123.683 122.820 0.132 0.000 1.865 111 A HA -0.134 4.186 4.320 0.001 0.000 0.217 111 A C 0.529 178.159 177.584 0.077 0.000 1.191 111 A CA 2.213 54.296 52.037 0.077 0.000 0.623 111 A CB -1.971 17.036 19.000 0.012 0.000 0.826 111 A HN 0.551 nan 8.150 nan 0.000 0.444 112 P HA -0.124 nan 4.420 nan 0.000 0.221 112 P C 1.223 178.644 177.300 0.202 0.000 1.150 112 P CA 1.030 64.188 63.100 0.096 0.000 0.800 112 P CB -0.168 31.572 31.700 0.066 0.000 0.787 113 W N 1.154 122.501 121.300 0.079 0.000 2.409 113 W HA -0.034 4.626 4.660 0.000 0.000 0.299 113 W C 2.356 178.937 176.519 0.103 0.000 1.203 113 W CA 1.059 58.509 57.345 0.174 0.000 1.298 113 W CB -0.676 28.838 29.460 0.089 0.000 1.127 113 W HN -0.266 nan 8.180 nan 0.000 0.528 114 R N 0.327 120.649 120.500 -0.297 0.000 2.105 114 R HA -0.228 4.112 4.340 0.001 0.000 0.239 114 R C 2.563 178.675 176.300 -0.313 0.000 1.135 114 R CA 2.208 57.993 56.100 -0.525 0.000 0.967 114 R CB -0.644 29.515 30.300 -0.236 0.000 0.861 114 R HN 0.341 nan 8.270 nan 0.000 0.442 115 Q N -0.830 118.900 119.800 -0.117 0.000 2.046 115 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 115 Q C 1.682 177.704 176.000 0.036 0.000 0.975 115 Q CA 1.549 57.327 55.803 -0.042 0.000 0.836 115 Q CB -0.289 28.449 28.738 -0.000 0.000 0.896 115 Q HN 0.448 nan 8.270 nan 0.000 0.428 116 W N 1.398 122.603 121.300 -0.158 0.000 2.304 116 W HA -0.229 4.432 4.660 0.000 0.000 0.315 116 W C 1.612 178.024 176.519 -0.178 0.000 1.233 116 W CA 1.424 58.698 57.345 -0.119 0.000 1.261 116 W CB -0.694 28.723 29.460 -0.072 0.000 1.150 116 W HN 0.173 nan 8.180 nan 0.000 0.494 117 L N -0.458 120.622 121.223 -0.239 0.000 2.162 117 L HA 0.001 4.341 4.340 0.001 0.000 0.205 117 L C 1.749 178.470 176.870 -0.248 0.000 1.086 117 L CA 1.097 55.701 54.840 -0.393 0.000 0.778 117 L CB -0.547 41.102 42.059 -0.683 0.000 0.928 117 L HN -0.244 nan 8.230 nan 0.000 0.446 118 R N -0.094 120.275 120.500 -0.219 0.000 2.748 118 R HA 0.232 4.572 4.340 0.001 0.000 0.395 118 R C 0.300 176.543 176.300 -0.095 0.000 1.128 118 R CA -0.309 55.696 56.100 -0.157 0.000 1.042 118 R CB 0.925 31.113 30.300 -0.186 0.000 1.392 118 R HN 0.106 nan 8.270 nan 0.000 0.582 119 G N -0.026 108.740 108.800 -0.056 0.000 2.503 119 G HA2 0.305 4.266 3.960 0.001 0.000 0.257 119 G HA3 0.305 4.266 3.960 0.001 0.000 0.257 119 G C 0.794 175.682 174.900 -0.020 0.000 1.214 119 G CA -0.062 45.023 45.100 -0.025 0.000 0.839 119 G HN 0.278 nan 8.290 nan 0.000 0.559 120 K N -0.050 120.340 120.400 -0.017 0.000 2.078 120 K HA 0.224 4.544 4.320 0.001 0.000 0.203 120 K C 1.711 178.308 176.600 -0.006 0.000 1.043 120 K CA 1.631 57.909 56.287 -0.015 0.000 0.960 120 K CB -0.938 31.552 32.500 -0.016 0.000 0.761 120 K HN 1.058 nan 8.250 nan 0.000 0.448 121 T N -1.344 113.209 114.554 -0.003 0.000 2.922 121 T HA 0.233 4.583 4.350 0.001 0.000 0.285 121 T C 0.870 175.575 174.700 0.009 0.000 1.005 121 T CA 0.006 62.107 62.100 0.001 0.000 1.061 121 T CB 1.811 70.678 68.868 -0.002 0.000 1.007 121 T HN 0.373 nan 8.240 nan 0.000 0.502 122 E N 1.447 121.654 120.200 0.011 0.000 2.153 122 E HA -0.198 4.152 4.350 0.001 0.000 0.194 122 E C 2.134 178.743 176.600 0.015 0.000 0.988 122 E CA 1.840 58.252 56.400 0.020 0.000 0.811 122 E CB -0.535 29.176 29.700 0.018 0.000 0.746 122 E HN 0.947 nan 8.360 nan 0.000 0.466 123 E N 1.642 121.844 120.200 0.004 0.000 2.058 123 E HA -0.237 4.114 4.350 0.001 0.000 0.194 123 E C 1.823 178.419 176.600 -0.006 0.000 0.997 123 E CA 1.545 57.942 56.400 -0.005 0.000 0.801 123 E CB -0.771 28.924 29.700 -0.007 0.000 0.746 123 E HN 0.563 nan 8.360 nan 0.000 0.450 124 E N 0.016 120.216 120.200 -0.000 0.000 2.038 124 E HA -0.207 4.143 4.350 0.001 0.000 0.195 124 E C 2.430 179.040 176.600 0.016 0.000 1.000 124 E CA 1.415 57.816 56.400 0.001 0.000 0.803 124 E CB -0.111 29.589 29.700 -0.000 0.000 0.750 124 E HN 0.415 nan 8.360 nan 0.000 0.448 125 K N 0.220 120.646 120.400 0.043 0.000 2.089 125 K HA -0.166 4.155 4.320 0.001 0.000 0.210 125 K C 2.381 178.999 176.600 0.030 0.000 1.048 125 K CA 1.203 57.557 56.287 0.112 0.000 0.926 125 K CB -0.273 32.320 32.500 0.155 0.000 0.714 125 K HN -0.033 nan 8.250 nan 0.000 0.448 126 S N 0.406 116.092 115.700 -0.022 0.000 2.414 126 S HA -0.091 4.379 4.470 0.001 0.000 0.227 126 S C 1.758 176.283 174.600 -0.125 0.000 1.022 126 S CA 0.914 59.056 58.200 -0.097 0.000 0.958 126 S CB 0.042 63.210 63.200 -0.055 0.000 0.797 126 S HN 0.219 nan 8.310 nan 0.000 0.493 127 E N 1.063 121.219 120.200 -0.072 0.000 2.072 127 E HA 0.056 4.406 4.350 0.001 0.000 0.190 127 E C 2.044 178.603 176.600 -0.068 0.000 0.982 127 E CA 1.165 57.529 56.400 -0.061 0.000 0.803 127 E CB -0.909 28.771 29.700 -0.032 0.000 0.755 127 E HN 0.428 nan 8.360 nan 0.000 0.453 128 G N 1.175 109.945 108.800 -0.051 0.000 2.491 128 G HA2 -0.375 3.585 3.960 0.001 0.000 0.218 128 G HA3 -0.375 3.585 3.960 0.001 0.000 0.218 128 G C 1.599 176.441 174.900 -0.096 0.000 1.180 128 G CA 1.196 46.291 45.100 -0.010 0.000 0.774 128 G HN 0.288 nan 8.290 nan 0.000 0.562 129 K N 0.487 120.663 120.400 -0.374 0.000 2.009 129 K HA -0.161 4.159 4.320 0.001 0.000 0.210 129 K C 2.478 178.914 176.600 -0.274 0.000 1.049 129 K CA 1.771 57.564 56.287 -0.823 0.000 0.929 129 K CB -0.273 31.429 32.500 -1.331 0.000 0.714 129 K HN 0.289 nan 8.250 nan 0.000 0.440 130 K N 0.539 120.827 120.400 -0.187 0.000 2.044 130 K HA -0.233 4.087 4.320 0.001 0.000 0.210 130 K C 2.198 178.810 176.600 0.020 0.000 1.049 130 K CA 1.999 58.248 56.287 -0.063 0.000 0.927 130 K CB 0.007 32.464 32.500 -0.072 0.000 0.713 130 K HN 0.286 nan 8.250 nan 0.000 0.443 131 Q N -0.529 119.268 119.800 -0.005 0.000 2.079 131 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 131 Q C 2.108 178.126 176.000 0.031 0.000 0.974 131 Q CA 1.272 57.085 55.803 0.017 0.000 0.840 131 Q CB -0.099 28.639 28.738 -0.000 0.000 0.898 131 Q HN 0.392 nan 8.270 nan 0.000 0.430 132 A N 0.486 123.317 122.820 0.019 0.000 1.883 132 A HA -0.192 4.129 4.320 0.001 0.000 0.217 132 A C 1.798 179.309 177.584 -0.122 0.000 1.186 132 A CA 1.283 53.310 52.037 -0.018 0.000 0.624 132 A CB -0.836 18.185 19.000 0.035 0.000 0.822 132 A HN 0.324 nan 8.150 nan 0.000 0.444 133 F N 0.079 120.000 119.950 -0.047 0.000 2.134 133 F HA -0.100 4.427 4.527 0.001 0.000 0.299 133 F C 2.792 178.604 175.800 0.020 0.000 1.097 133 F CA 1.174 59.156 58.000 -0.030 0.000 1.264 133 F CB -0.334 38.620 39.000 -0.077 0.000 1.001 133 F HN 0.264 nan 8.300 nan 0.000 0.479 134 A N -0.160 122.767 122.820 0.179 0.000 1.933 134 A HA -0.086 4.235 4.320 0.001 0.000 0.218 134 A C 2.364 180.052 177.584 0.173 0.000 1.175 134 A CA 1.642 53.770 52.037 0.151 0.000 0.628 134 A CB -1.239 17.832 19.000 0.118 0.000 0.814 134 A HN 0.315 nan 8.150 nan 0.000 0.444 135 A N -0.577 122.339 122.820 0.160 0.000 1.930 135 A HA 0.024 4.344 4.320 0.001 0.000 0.217 135 A C 2.187 179.929 177.584 0.263 0.000 1.175 135 A CA 1.653 53.857 52.037 0.278 0.000 0.627 135 A CB -0.850 18.244 19.000 0.156 0.000 0.815 135 A HN 0.375 nan 8.150 nan 0.000 0.443 136 V N -0.020 119.973 119.914 0.131 0.000 2.407 136 V HA -0.194 3.926 4.120 0.001 0.000 0.248 136 V C 2.772 178.954 176.094 0.147 0.000 1.055 136 V CA 1.918 64.298 62.300 0.133 0.000 1.049 136 V CB -1.349 30.480 31.823 0.009 0.000 0.662 136 V HN 0.618 nan 8.190 nan 0.000 0.455 137 G N -0.473 108.413 108.800 0.142 0.000 2.432 137 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 137 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 137 G C 1.613 176.565 174.900 0.087 0.000 1.135 137 G CA 1.170 46.340 45.100 0.118 0.000 0.767 137 G HN 0.412 nan 8.290 nan 0.000 0.550 138 V N 0.628 120.610 119.914 0.113 0.000 2.453 138 V HA -0.020 4.100 4.120 0.001 0.000 0.247 138 V C 2.837 178.889 176.094 -0.070 0.000 1.048 138 V CA 1.034 63.370 62.300 0.060 0.000 1.049 138 V CB -0.284 31.600 31.823 0.102 0.000 0.672 138 V HN 0.322 nan 8.190 nan 0.000 0.457 139 L N 0.103 121.305 121.223 -0.035 0.000 2.131 139 L HA -0.211 4.129 4.340 0.001 0.000 0.210 139 L C 2.575 179.371 176.870 -0.125 0.000 1.092 139 L CA 1.767 56.520 54.840 -0.144 0.000 0.759 139 L CB -0.439 41.614 42.059 -0.010 0.000 0.903 139 L HN 0.414 nan 8.230 nan 0.000 0.435 140 E N 0.377 120.541 120.200 -0.059 0.000 2.058 140 E HA -0.197 4.153 4.350 0.001 0.000 0.194 140 E C 2.147 178.663 176.600 -0.140 0.000 0.997 140 E CA 1.597 57.946 56.400 -0.086 0.000 0.801 140 E CB -0.362 29.332 29.700 -0.009 0.000 0.746 140 E HN 0.350 nan 8.360 nan 0.000 0.450 141 G N -0.019 108.712 108.800 -0.113 0.000 2.432 141 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 141 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 141 G C 1.669 176.455 174.900 -0.189 0.000 1.135 141 G CA 0.841 45.878 45.100 -0.105 0.000 0.767 141 G HN 0.445 nan 8.290 nan 0.000 0.550 142 A N 0.413 123.016 122.820 -0.362 0.000 1.930 142 A HA 0.098 4.418 4.320 0.001 0.000 0.217 142 A C 2.305 179.657 177.584 -0.386 0.000 1.175 142 A CA 1.549 53.251 52.037 -0.559 0.000 0.627 142 A CB -0.362 17.791 19.000 -1.412 0.000 0.815 142 A HN 0.429 nan 8.150 nan 0.000 0.443 143 L N -0.037 120.917 121.223 -0.449 0.000 2.093 143 L HA -0.066 4.274 4.340 0.001 0.000 0.208 143 L C 2.384 179.008 176.870 -0.409 0.000 1.085 143 L CA 2.214 56.603 54.840 -0.752 0.000 0.755 143 L CB -0.602 40.844 42.059 -1.023 0.000 0.904 143 L HN 0.478 nan 8.230 nan 0.000 0.435 144 R N -0.299 120.041 120.500 -0.267 0.000 2.096 144 R HA -0.229 4.111 4.340 0.001 0.000 0.235 144 R C 2.240 178.466 176.300 -0.123 0.000 1.127 144 R CA 1.892 57.892 56.100 -0.166 0.000 0.968 144 R CB -0.269 29.965 30.300 -0.111 0.000 0.861 144 R HN 0.679 nan 8.270 nan 0.000 0.440 145 E N -0.994 119.138 120.200 -0.114 0.000 2.299 145 E HA -0.096 4.254 4.350 0.001 0.000 0.193 145 E C 1.128 177.704 176.600 -0.041 0.000 0.998 145 E CA 0.781 57.149 56.400 -0.053 0.000 0.851 145 E CB 0.156 29.846 29.700 -0.017 0.000 0.795 145 E HN 0.407 nan 8.360 nan 0.000 0.492 146 C N -0.167 119.080 119.300 -0.088 0.000 2.791 146 C HA 0.180 4.641 4.460 0.001 0.000 0.288 146 C C 2.749 177.713 174.990 -0.043 0.000 1.271 146 C CA 0.445 59.443 59.018 -0.034 0.000 1.726 146 C CB -0.399 27.329 27.740 -0.019 0.000 2.145 146 C HN 0.545 nan 8.230 nan 0.000 0.572 147 S N 1.268 116.899 115.700 -0.116 0.000 2.359 147 S HA -0.183 4.288 4.470 0.001 0.000 0.224 147 S C 1.068 175.656 174.600 -0.020 0.000 1.035 147 S CA 1.575 59.724 58.200 -0.085 0.000 1.018 147 S CB -0.324 62.790 63.200 -0.144 0.000 0.876 147 S HN 0.646 nan 8.310 nan 0.000 0.448 148 K N 0.065 120.453 120.400 -0.022 0.000 3.012 148 K HA -0.214 4.107 4.320 0.001 0.000 0.259 148 K C 0.822 177.423 176.600 0.001 0.000 0.989 148 K CA 0.444 56.730 56.287 -0.001 0.000 0.728 148 K CB -2.403 30.111 32.500 0.022 0.000 1.260 148 K HN 0.884 nan 8.250 nan 0.000 0.480 149 G N -1.875 106.915 108.800 -0.018 0.000 2.179 149 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 149 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 149 G C 0.740 175.635 174.900 -0.009 0.000 0.977 149 G CA 0.759 45.848 45.100 -0.017 0.000 0.641 149 G HN 0.668 nan 8.290 nan 0.000 0.533 150 G N -0.829 107.981 108.800 0.016 0.000 2.796 150 G HA2 0.515 4.475 3.960 0.001 0.000 0.210 150 G HA3 0.515 4.475 3.960 0.001 0.000 0.210 150 G C 1.657 176.536 174.900 -0.036 0.000 1.146 150 G CA 1.728 46.866 45.100 0.064 0.000 0.779 150 G HN 1.967 nan 8.290 nan 0.000 0.535 151 G N -1.310 107.417 108.800 -0.122 0.000 2.176 151 G HA2 -0.224 3.736 3.960 0.001 0.000 0.232 151 G HA3 -0.224 3.736 3.960 0.001 0.000 0.232 151 G C 0.076 174.718 174.900 -0.431 0.000 0.986 151 G CA 0.119 45.025 45.100 -0.323 0.000 0.643 151 G HN 0.316 nan 8.290 nan 0.000 0.522 152 F N -1.229 118.763 119.950 0.071 0.000 2.575 152 F HA 0.764 5.292 4.527 0.001 0.000 0.330 152 F C 1.164 176.965 175.800 0.002 0.000 1.056 152 F CA -1.380 56.722 58.000 0.171 0.000 0.964 152 F CB 0.707 39.850 39.000 0.238 0.000 1.258 152 F HN -0.153 nan 8.300 nan 0.000 0.484 153 F N 0.484 120.588 119.950 0.256 0.000 2.365 153 F HA 0.004 4.531 4.527 0.000 0.000 0.300 153 F C 2.245 178.109 175.800 0.105 0.000 1.090 153 F CA 1.326 59.344 58.000 0.029 0.000 1.408 153 F CB -0.494 38.450 39.000 -0.094 0.000 1.060 153 F HN 0.586 nan 8.300 nan 0.000 0.534 154 G N -0.853 108.167 108.800 0.366 0.000 3.181 154 G HA2 0.400 4.360 3.960 0.001 0.000 0.219 154 G HA3 0.400 4.360 3.960 0.001 0.000 0.219 154 G C 1.151 176.171 174.900 0.200 0.000 1.182 154 G CA 0.428 45.669 45.100 0.236 0.000 0.791 154 G HN 0.662 nan 8.290 nan 0.000 0.537 155 G N 0.799 109.727 108.800 0.213 0.000 2.552 155 G HA2 -0.315 3.645 3.960 0.001 0.000 0.267 155 G HA3 -0.315 3.645 3.960 0.001 0.000 0.267 155 G C 0.771 175.823 174.900 0.253 0.000 1.174 155 G CA 0.355 45.556 45.100 0.168 0.000 0.955 155 G HN 0.204 nan 8.290 nan 0.000 0.546 156 D N 2.287 122.802 120.400 0.192 0.000 2.317 156 D HA 0.284 4.924 4.640 0.001 0.000 0.211 156 D C 1.258 177.684 176.300 0.210 0.000 0.966 156 D CA 1.517 55.644 54.000 0.212 0.000 0.876 156 D CB 0.132 41.002 40.800 0.115 0.000 0.927 156 D HN 0.732 nan 8.370 nan 0.000 0.519 157 G N -0.302 108.547 108.800 0.083 0.000 2.569 157 G HA2 0.435 4.395 3.960 0.001 0.000 0.300 157 G HA3 0.435 4.395 3.960 0.001 0.000 0.300 157 G C -0.700 173.988 174.900 -0.353 0.000 1.269 157 G CA -0.482 44.517 45.100 -0.169 0.000 0.959 157 G HN -0.086 nan 8.290 nan 0.000 0.478 158 V N 0.670 120.252 119.914 -0.553 0.000 2.585 158 V HA 0.478 4.598 4.120 0.001 0.000 0.296 158 V C 1.202 177.271 176.094 -0.041 0.000 1.035 158 V CA 1.031 63.121 62.300 -0.350 0.000 1.084 158 V CB 0.735 32.397 31.823 -0.268 0.000 0.953 158 V HN 0.976 nan 8.190 nan 0.000 0.483 159 G N 2.848 111.712 108.800 0.106 0.000 2.932 159 G HA2 0.484 4.444 3.960 0.001 0.000 0.283 159 G HA3 0.484 4.444 3.960 0.001 0.000 0.283 159 G C 0.389 175.369 174.900 0.132 0.000 1.336 159 G CA -0.764 44.408 45.100 0.120 0.000 1.056 159 G HN 0.579 nan 8.290 nan 0.000 0.522 160 L N 0.017 121.302 121.223 0.104 0.000 2.013 160 L HA -0.112 4.228 4.340 0.001 0.000 0.212 160 L C 2.961 179.867 176.870 0.060 0.000 1.073 160 L CA 1.718 56.608 54.840 0.084 0.000 0.753 160 L CB -0.365 41.739 42.059 0.074 0.000 0.890 160 L HN 0.286 nan 8.230 nan 0.000 0.432 161 V N -0.488 119.450 119.914 0.039 0.000 2.427 161 V HA -0.280 3.840 4.120 0.001 0.000 0.248 161 V C 2.196 178.193 176.094 -0.162 0.000 1.051 161 V CA 1.904 64.127 62.300 -0.129 0.000 1.048 161 V CB -0.814 30.835 31.823 -0.291 0.000 0.666 161 V HN 0.483 nan 8.190 nan 0.000 0.456 162 D N 0.242 120.700 120.400 0.096 0.000 2.123 162 D HA -0.142 4.498 4.640 0.001 0.000 0.196 162 D C 2.159 178.561 176.300 0.171 0.000 0.992 162 D CA 1.537 55.732 54.000 0.325 0.000 0.833 162 D CB -0.002 41.200 40.800 0.671 0.000 0.954 162 D HN 0.380 nan 8.370 nan 0.000 0.455 163 V N 1.615 121.637 119.914 0.179 0.000 2.453 163 V HA -0.158 3.962 4.120 0.001 0.000 0.247 163 V C 2.598 178.731 176.094 0.064 0.000 1.048 163 V CA 1.427 63.829 62.300 0.170 0.000 1.049 163 V CB -0.593 31.337 31.823 0.178 0.000 0.672 163 V HN 0.140 nan 8.190 nan 0.000 0.457 164 A N 0.031 122.862 122.820 0.020 0.000 1.883 164 A HA -0.230 4.091 4.320 0.001 0.000 0.217 164 A C 2.173 179.730 177.584 -0.046 0.000 1.186 164 A CA 2.289 54.324 52.037 -0.003 0.000 0.624 164 A CB -0.584 18.400 19.000 -0.026 0.000 0.822 164 A HN 0.436 nan 8.150 nan 0.000 0.444 165 L N -0.163 120.987 121.223 -0.122 0.000 2.072 165 L HA 0.088 4.429 4.340 0.001 0.000 0.205 165 L C 2.473 179.320 176.870 -0.038 0.000 1.079 165 L CA 2.112 56.876 54.840 -0.127 0.000 0.752 165 L CB -1.122 40.728 42.059 -0.348 0.000 0.906 165 L HN 0.317 nan 8.230 nan 0.000 0.436 166 G N -0.890 107.837 108.800 -0.122 0.000 2.469 166 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 166 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 166 G C 1.534 176.406 174.900 -0.048 0.000 1.136 166 G CA 0.647 45.505 45.100 -0.403 0.000 0.759 166 G HN 0.584 nan 8.290 nan 0.000 0.562 167 G N 0.250 109.058 108.800 0.013 0.000 2.470 167 G HA2 -0.063 3.897 3.960 0.001 0.000 0.220 167 G HA3 -0.063 3.897 3.960 0.001 0.000 0.220 167 G C 1.640 176.549 174.900 0.016 0.000 1.121 167 G CA 1.526 46.654 45.100 0.047 0.000 0.766 167 G HN 0.974 nan 8.290 nan 0.000 0.553 168 V N -1.581 118.312 119.914 -0.036 0.000 3.596 168 V HA 0.387 4.508 4.120 0.001 0.000 0.289 168 V C 2.085 178.177 176.094 -0.003 0.000 1.336 168 V CA 0.098 62.353 62.300 -0.075 0.000 1.137 168 V CB -0.195 31.450 31.823 -0.296 0.000 0.966 168 V HN 0.261 nan 8.190 nan 0.000 0.428 169 L N 0.114 121.371 121.223 0.057 0.000 2.093 169 L HA -0.051 4.289 4.340 0.001 0.000 0.208 169 L C 2.797 179.718 176.870 0.085 0.000 1.085 169 L CA 1.663 56.563 54.840 0.100 0.000 0.755 169 L CB -0.580 41.532 42.059 0.087 0.000 0.904 169 L HN 0.385 nan 8.230 nan 0.000 0.435 170 S N -0.957 114.781 115.700 0.063 0.000 2.368 170 S HA -0.197 4.274 4.470 0.001 0.000 0.225 170 S C 1.580 176.151 174.600 -0.048 0.000 1.030 170 S CA 1.326 59.523 58.200 -0.006 0.000 0.999 170 S CB -0.368 62.810 63.200 -0.037 0.000 0.844 170 S HN 0.443 nan 8.310 nan 0.000 0.459 171 W N 2.160 123.468 121.300 0.014 0.000 2.392 171 W HA -0.060 4.601 4.660 0.001 0.000 0.279 171 W C 2.540 179.064 176.519 0.008 0.000 1.225 171 W CA 0.965 58.346 57.345 0.060 0.000 1.233 171 W CB -0.241 29.276 29.460 0.094 0.000 1.122 171 W HN 0.285 nan 8.180 nan 0.000 0.561 172 M N 0.784 120.440 119.600 0.093 0.000 2.132 172 M HA -0.141 4.339 4.480 0.001 0.000 0.263 172 M C 1.852 178.196 176.300 0.074 0.000 1.065 172 M CA 1.849 57.152 55.300 0.005 0.000 1.122 172 M CB -0.807 31.790 32.600 -0.005 0.000 1.365 172 M HN -0.107 nan 8.290 nan 0.000 0.411 173 K N 0.604 121.051 120.400 0.079 0.000 2.057 173 K HA -0.027 4.293 4.320 0.001 0.000 0.206 173 K C 1.876 178.504 176.600 0.047 0.000 1.050 173 K CA 1.628 57.954 56.287 0.065 0.000 0.935 173 K CB -0.730 31.799 32.500 0.048 0.000 0.715 173 K HN 0.277 nan 8.250 nan 0.000 0.439 174 V N 0.637 120.564 119.914 0.022 0.000 2.332 174 V HA -0.285 3.835 4.120 0.001 0.000 0.248 174 V C 2.011 178.154 176.094 0.082 0.000 1.055 174 V CA 2.386 64.689 62.300 0.006 0.000 1.038 174 V CB -0.706 31.034 31.823 -0.138 0.000 0.651 174 V HN 0.470 nan 8.190 nan 0.000 0.450 175 T N -0.535 114.110 114.554 0.151 0.000 2.821 175 T HA -0.208 4.143 4.350 0.001 0.000 0.267 175 T C 1.851 176.563 174.700 0.021 0.000 1.046 175 T CA 1.644 63.788 62.100 0.074 0.000 1.139 175 T CB -0.181 68.757 68.868 0.117 0.000 0.871 175 T HN 0.754 nan 8.240 nan 0.000 0.454 176 E N 1.336 121.577 120.200 0.067 0.000 2.051 176 E HA -0.126 4.224 4.350 0.001 0.000 0.192 176 E C 2.410 179.055 176.600 0.074 0.000 0.991 176 E CA 1.138 57.594 56.400 0.094 0.000 0.799 176 E CB -0.274 29.487 29.700 0.102 0.000 0.748 176 E HN 0.451 nan 8.360 nan 0.000 0.449 177 A N 1.270 124.122 122.820 0.054 0.000 1.972 177 A HA -0.109 4.211 4.320 0.001 0.000 0.219 177 A C 2.263 179.869 177.584 0.037 0.000 1.169 177 A CA 1.196 53.258 52.037 0.043 0.000 0.635 177 A CB -0.512 18.506 19.000 0.029 0.000 0.810 177 A HN 0.347 nan 8.150 nan 0.000 0.446 178 L N -0.229 121.010 121.223 0.027 0.000 2.162 178 L HA -0.076 4.264 4.340 0.001 0.000 0.205 178 L C 2.816 179.702 176.870 0.026 0.000 1.086 178 L CA 1.461 56.309 54.840 0.014 0.000 0.778 178 L CB -0.263 41.786 42.059 -0.015 0.000 0.928 178 L HN 0.595 nan 8.230 nan 0.000 0.446 179 S N -1.403 114.322 115.700 0.042 0.000 2.483 179 S HA 0.169 4.639 4.470 0.001 0.000 0.221 179 S C 1.628 176.313 174.600 0.141 0.000 1.030 179 S CA 0.526 58.795 58.200 0.115 0.000 0.925 179 S CB 0.783 64.111 63.200 0.212 0.000 0.795 179 S HN 0.457 nan 8.310 nan 0.000 0.511 180 G N 1.174 110.047 108.800 0.121 0.000 2.199 180 G HA2 -0.170 3.790 3.960 0.001 0.000 0.254 180 G HA3 -0.170 3.790 3.960 0.001 0.000 0.254 180 G C -0.526 174.463 174.900 0.149 0.000 0.982 180 G CA 0.210 45.379 45.100 0.115 0.000 0.632 180 G HN 0.569 nan 8.290 nan 0.000 0.529 181 D N 0.704 121.239 120.400 0.225 0.000 2.168 181 D HA 0.436 5.076 4.640 0.001 0.000 0.246 181 D C 0.144 176.630 176.300 0.309 0.000 1.050 181 D CA -0.191 53.983 54.000 0.291 0.000 0.857 181 D CB 1.350 42.432 40.800 0.470 0.000 1.169 181 D HN 0.170 nan 8.370 nan 0.000 0.453 182 K N 2.409 122.974 120.400 0.275 0.000 2.267 182 K HA 0.153 4.474 4.320 0.001 0.000 0.282 182 K C 1.100 177.864 176.600 0.273 0.000 1.078 182 K CA -0.660 55.768 56.287 0.234 0.000 0.903 182 K CB 1.086 33.695 32.500 0.181 0.000 1.111 182 K HN 0.239 nan 8.250 nan 0.000 0.475 183 I N 2.746 123.349 120.570 0.056 0.000 2.252 183 I HA -0.170 4.000 4.170 0.001 0.000 0.245 183 I C 1.023 176.901 176.117 -0.398 0.000 1.102 183 I CA 1.284 62.375 61.300 -0.347 0.000 1.385 183 I CB -0.631 36.946 38.000 -0.705 0.000 1.064 183 I HN 0.464 nan 8.210 nan 0.000 0.414 184 F N 1.712 121.718 119.950 0.094 0.000 2.899 184 F HA 0.223 4.751 4.527 0.000 0.000 0.308 184 F C 0.493 176.367 175.800 0.123 0.000 1.221 184 F CA -1.037 57.022 58.000 0.098 0.000 1.265 184 F CB -0.326 38.737 39.000 0.105 0.000 1.253 184 F HN -0.102 nan 8.300 nan 0.000 0.534 185 D N 1.644 122.198 120.400 0.256 0.000 2.479 185 D HA -0.013 4.627 4.640 0.001 0.000 0.257 185 D C 1.377 177.781 176.300 0.173 0.000 1.230 185 D CA 0.330 54.453 54.000 0.205 0.000 0.912 185 D CB 1.257 42.176 40.800 0.197 0.000 1.130 185 D HN 0.425 nan 8.370 nan 0.000 0.515 186 A N 4.588 127.494 122.820 0.144 0.000 1.958 186 A HA -0.193 4.128 4.320 0.001 0.000 0.221 186 A C 2.179 179.814 177.584 0.086 0.000 1.178 186 A CA 2.229 54.331 52.037 0.108 0.000 0.642 186 A CB -0.672 18.378 19.000 0.083 0.000 0.816 186 A HN 0.709 nan 8.150 nan 0.000 0.453 187 A N -0.759 122.110 122.820 0.082 0.000 1.972 187 A HA -0.113 4.207 4.320 0.001 0.000 0.219 187 A C 2.069 179.693 177.584 0.066 0.000 1.169 187 A CA 1.952 54.026 52.037 0.063 0.000 0.635 187 A CB -0.254 18.779 19.000 0.056 0.000 0.810 187 A HN 0.565 nan 8.150 nan 0.000 0.446 188 K N -0.983 119.471 120.400 0.090 0.000 2.244 188 K HA 0.058 4.378 4.320 0.001 0.000 0.200 188 K C 0.284 176.944 176.600 0.099 0.000 1.052 188 K CA 1.205 57.549 56.287 0.094 0.000 0.980 188 K CB 0.356 32.929 32.500 0.122 0.000 0.838 188 K HN 0.486 nan 8.250 nan 0.000 0.481 189 T N -1.381 113.246 114.554 0.121 0.000 3.418 189 T HA 0.256 4.606 4.350 0.001 0.000 0.315 189 T C -2.478 172.286 174.700 0.107 0.000 1.447 189 T CA -1.693 60.480 62.100 0.121 0.000 1.641 189 T CB 1.067 70.044 68.868 0.182 0.000 0.904 189 T HN -0.193 nan 8.240 nan 0.000 0.640 190 P HA -0.036 nan 4.420 nan 0.000 0.216 190 P C 1.534 178.849 177.300 0.026 0.000 1.153 190 P CA 0.426 63.555 63.100 0.048 0.000 0.848 190 P CB 0.185 31.902 31.700 0.028 0.000 0.787 191 L N -0.921 120.300 121.223 -0.003 0.000 2.046 191 L HA -0.121 4.220 4.340 0.001 0.000 0.208 191 L C 2.809 179.665 176.870 -0.024 0.000 1.077 191 L CA 1.667 56.480 54.840 -0.045 0.000 0.747 191 L CB -1.710 40.284 42.059 -0.108 0.000 0.896 191 L HN -0.109 nan 8.230 nan 0.000 0.432 192 L N -1.505 119.715 121.223 -0.004 0.000 2.109 192 L HA -0.126 4.215 4.340 0.001 0.000 0.207 192 L C 2.614 179.508 176.870 0.040 0.000 1.086 192 L CA 0.913 55.746 54.840 -0.011 0.000 0.760 192 L CB -0.640 41.416 42.059 -0.004 0.000 0.910 192 L HN 0.260 nan 8.230 nan 0.000 0.437 193 A N 0.135 123.013 122.820 0.097 0.000 1.902 193 A HA -0.185 4.136 4.320 0.001 0.000 0.217 193 A C 2.487 180.102 177.584 0.051 0.000 1.181 193 A CA 1.787 53.891 52.037 0.111 0.000 0.623 193 A CB -0.619 18.460 19.000 0.132 0.000 0.818 193 A HN 0.400 nan 8.150 nan 0.000 0.443 194 A N -1.741 121.099 122.820 0.034 0.000 1.929 194 A HA -0.090 4.231 4.320 0.001 0.000 0.216 194 A C 1.959 179.529 177.584 -0.025 0.000 1.176 194 A CA 1.382 53.415 52.037 -0.007 0.000 0.628 194 A CB -0.845 18.142 19.000 -0.022 0.000 0.816 194 A HN 0.879 nan 8.150 nan 0.000 0.444 195 W N 0.684 121.879 121.300 -0.175 0.000 2.358 195 W HA -0.182 4.478 4.660 0.000 0.000 0.303 195 W C 1.776 178.234 176.519 -0.101 0.000 1.208 195 W CA 2.136 59.368 57.345 -0.187 0.000 1.274 195 W CB -0.293 29.023 29.460 -0.240 0.000 1.138 195 W HN 0.087 nan 8.180 nan 0.000 0.515 196 V N 1.461 121.265 119.914 -0.183 0.000 2.332 196 V HA -0.316 3.805 4.120 0.001 0.000 0.248 196 V C 2.463 178.393 176.094 -0.274 0.000 1.055 196 V CA 2.378 64.453 62.300 -0.374 0.000 1.038 196 V CB -0.848 30.896 31.823 -0.132 0.000 0.651 196 V HN 0.169 nan 8.190 nan 0.000 0.450 197 E N -0.109 119.995 120.200 -0.160 0.000 2.106 197 E HA -0.208 4.143 4.350 0.001 0.000 0.192 197 E C 2.306 178.817 176.600 -0.148 0.000 0.984 197 E CA 1.036 57.367 56.400 -0.115 0.000 0.806 197 E CB -0.352 29.307 29.700 -0.069 0.000 0.750 197 E HN 0.544 nan 8.360 nan 0.000 0.458 198 R N -0.104 120.273 120.500 -0.206 0.000 2.081 198 R HA -0.133 4.207 4.340 0.001 0.000 0.235 198 R C 2.290 178.491 176.300 -0.165 0.000 1.131 198 R CA 1.052 57.030 56.100 -0.202 0.000 0.960 198 R CB -0.357 29.758 30.300 -0.307 0.000 0.856 198 R HN 0.108 nan 8.270 nan 0.000 0.436 199 F N 2.076 121.744 119.950 -0.470 0.000 2.075 199 F HA -0.148 4.379 4.527 0.000 0.000 0.297 199 F C 2.097 177.758 175.800 -0.231 0.000 1.113 199 F CA 1.850 59.619 58.000 -0.386 0.000 1.218 199 F CB -0.230 38.265 39.000 -0.842 0.000 0.984 199 F HN 0.081 nan 8.300 nan 0.000 0.472 200 I N -1.648 118.875 120.570 -0.078 0.000 2.916 200 I HA -0.115 4.055 4.170 0.001 0.000 0.267 200 I C 1.699 177.742 176.117 -0.124 0.000 1.263 200 I CA 1.408 62.666 61.300 -0.071 0.000 1.471 200 I CB -0.602 37.386 38.000 -0.020 0.000 1.089 200 I HN 0.132 nan 8.210 nan 0.000 0.468 201 E N 1.365 121.484 120.200 -0.135 0.000 2.442 201 E HA 0.203 4.553 4.350 0.001 0.000 0.195 201 E C 0.755 177.277 176.600 -0.131 0.000 1.030 201 E CA 0.018 56.352 56.400 -0.109 0.000 0.869 201 E CB -0.114 29.537 29.700 -0.082 0.000 0.857 201 E HN 0.558 nan 8.360 nan 0.000 0.505 202 L N 1.634 122.732 121.223 -0.207 0.000 2.525 202 L HA -0.033 4.308 4.340 0.001 0.000 0.278 202 L C 1.172 177.934 176.870 -0.181 0.000 1.218 202 L CA -0.266 54.444 54.840 -0.216 0.000 0.878 202 L CB 0.395 42.228 42.059 -0.377 0.000 1.127 202 L HN 0.032 nan 8.230 nan 0.000 0.492 203 D N 2.322 122.644 120.400 -0.130 0.000 2.158 203 D HA -0.201 4.439 4.640 0.001 0.000 0.197 203 D C 1.959 178.195 176.300 -0.106 0.000 0.995 203 D CA 1.753 55.692 54.000 -0.101 0.000 0.846 203 D CB 0.123 40.877 40.800 -0.077 0.000 0.941 203 D HN 0.750 nan 8.370 nan 0.000 0.456 204 A N 0.865 123.604 122.820 -0.134 0.000 1.933 204 A HA -0.066 4.255 4.320 0.001 0.000 0.218 204 A C 2.314 179.829 177.584 -0.115 0.000 1.175 204 A CA 2.218 54.188 52.037 -0.112 0.000 0.628 204 A CB -0.575 18.348 19.000 -0.128 0.000 0.814 204 A HN 0.255 nan 8.150 nan 0.000 0.444 205 A N -0.317 122.378 122.820 -0.208 0.000 1.929 205 A HA -0.088 4.232 4.320 0.001 0.000 0.216 205 A C 2.080 179.623 177.584 -0.070 0.000 1.176 205 A CA 1.610 53.549 52.037 -0.163 0.000 0.628 205 A CB -0.357 18.444 19.000 -0.332 0.000 0.816 205 A HN 0.527 nan 8.150 nan 0.000 0.444 206 K N -0.221 120.129 120.400 -0.085 0.000 2.097 206 K HA -0.039 4.281 4.320 0.001 0.000 0.206 206 K C 2.157 178.736 176.600 -0.035 0.000 1.049 206 K CA 1.093 57.347 56.287 -0.054 0.000 0.933 206 K CB -0.244 32.220 32.500 -0.060 0.000 0.717 206 K HN 0.443 nan 8.250 nan 0.000 0.442 207 A N 0.789 123.590 122.820 -0.032 0.000 1.970 207 A HA 0.058 4.378 4.320 0.001 0.000 0.216 207 A C 2.125 179.718 177.584 0.014 0.000 1.170 207 A CA 1.533 53.561 52.037 -0.014 0.000 0.645 207 A CB -0.175 18.819 19.000 -0.009 0.000 0.816 207 A HN 0.301 nan 8.150 nan 0.000 0.447 208 A N -1.013 121.824 122.820 0.028 0.000 2.108 208 A HA 0.487 4.808 4.320 0.001 0.000 0.206 208 A C 0.806 178.438 177.584 0.081 0.000 1.212 208 A CA -0.238 51.840 52.037 0.068 0.000 0.843 208 A CB -0.130 18.920 19.000 0.082 0.000 0.902 208 A HN 0.344 nan 8.150 nan 0.000 0.477 209 L N 2.071 123.336 121.223 0.070 0.000 2.416 209 L HA 0.240 4.580 4.340 0.001 0.000 0.272 209 L C -2.162 174.748 176.870 0.067 0.000 1.161 209 L CA -1.717 53.174 54.840 0.085 0.000 0.845 209 L CB 0.401 42.509 42.059 0.082 0.000 1.119 209 L HN 0.148 nan 8.230 nan 0.000 0.464 210 P HA 0.064 nan 4.420 nan 0.000 0.274 210 P C -0.995 176.326 177.300 0.035 0.000 1.237 210 P CA -0.535 62.624 63.100 0.098 0.000 0.793 210 P CB 0.496 32.349 31.700 0.255 0.000 0.977 211 D N 0.290 120.681 120.400 -0.015 0.000 2.450 211 D HA -0.018 4.622 4.640 0.001 0.000 0.247 211 D C 1.114 177.406 176.300 -0.013 0.000 1.162 211 D CA 0.079 54.055 54.000 -0.041 0.000 0.879 211 D CB 0.502 41.238 40.800 -0.107 0.000 1.163 211 D HN -0.084 nan 8.370 nan 0.000 0.472 212 V N 4.236 124.136 119.914 -0.023 0.000 2.427 212 V HA -0.078 4.043 4.120 0.001 0.000 0.248 212 V C 2.304 178.384 176.094 -0.024 0.000 1.051 212 V CA 2.083 64.362 62.300 -0.036 0.000 1.048 212 V CB -0.730 31.077 31.823 -0.027 0.000 0.666 212 V HN 0.834 nan 8.190 nan 0.000 0.456 213 G N -0.163 108.630 108.800 -0.013 0.000 2.459 213 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 213 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 213 G C 1.763 176.681 174.900 0.029 0.000 1.183 213 G CA 0.740 45.840 45.100 0.000 0.000 0.776 213 G HN 0.406 nan 8.290 nan 0.000 0.552 214 R N -0.715 119.804 120.500 0.033 0.000 2.075 214 R HA 0.029 4.369 4.340 0.001 0.000 0.232 214 R C 2.514 178.978 176.300 0.272 0.000 1.126 214 R CA 0.954 57.121 56.100 0.112 0.000 0.963 214 R CB -0.597 29.676 30.300 -0.045 0.000 0.858 214 R HN 0.336 nan 8.270 nan 0.000 0.435 215 L N 1.189 122.540 121.223 0.212 0.000 2.043 215 L HA -0.189 4.151 4.340 0.001 0.000 0.212 215 L C 2.119 178.971 176.870 -0.030 0.000 1.075 215 L CA 1.495 56.375 54.840 0.066 0.000 0.752 215 L CB -0.603 41.326 42.059 -0.217 0.000 0.891 215 L HN 0.131 nan 8.230 nan 0.000 0.432 216 L N -0.706 120.499 121.223 -0.030 0.000 2.046 216 L HA -0.166 4.174 4.340 0.001 0.000 0.208 216 L C 2.434 179.331 176.870 0.045 0.000 1.077 216 L CA 1.716 56.544 54.840 -0.020 0.000 0.747 216 L CB -0.865 41.190 42.059 -0.008 0.000 0.896 216 L HN 0.300 nan 8.230 nan 0.000 0.432 217 E N -0.812 119.444 120.200 0.093 0.000 2.072 217 E HA -0.258 4.093 4.350 0.001 0.000 0.191 217 E C 2.141 178.822 176.600 0.134 0.000 0.985 217 E CA 1.522 57.983 56.400 0.102 0.000 0.801 217 E CB -0.607 29.163 29.700 0.117 0.000 0.750 217 E HN 0.588 nan 8.360 nan 0.000 0.452 218 F N 1.577 121.570 119.950 0.071 0.000 2.095 218 F HA -0.242 4.286 4.527 0.001 0.000 0.298 218 F C 2.263 178.098 175.800 0.060 0.000 1.104 218 F CA 1.860 59.901 58.000 0.067 0.000 1.232 218 F CB -0.155 38.858 39.000 0.022 0.000 0.987 218 F HN 0.005 nan 8.300 nan 0.000 0.475 219 A N 0.250 123.106 122.820 0.060 0.000 1.902 219 A HA -0.203 4.117 4.320 0.001 0.000 0.217 219 A C 2.183 179.743 177.584 -0.040 0.000 1.181 219 A CA 1.840 53.908 52.037 0.052 0.000 0.623 219 A CB -0.717 18.393 19.000 0.185 0.000 0.818 219 A HN 0.478 nan 8.150 nan 0.000 0.443 220 K N -0.359 120.027 120.400 -0.023 0.000 2.209 220 K HA -0.026 4.294 4.320 0.001 0.000 0.204 220 K C 2.093 178.655 176.600 -0.064 0.000 1.048 220 K CA 0.960 57.230 56.287 -0.029 0.000 0.940 220 K CB -0.237 32.258 32.500 -0.008 0.000 0.729 220 K HN 0.464 nan 8.250 nan 0.000 0.451 221 A N 1.075 123.831 122.820 -0.105 0.000 2.016 221 A HA -0.066 4.254 4.320 0.001 0.000 0.217 221 A C 1.913 179.396 177.584 -0.169 0.000 1.162 221 A CA 0.855 52.819 52.037 -0.120 0.000 0.662 221 A CB -0.104 18.824 19.000 -0.119 0.000 0.812 221 A HN 0.151 nan 8.150 nan 0.000 0.450 222 R N -0.741 119.609 120.500 -0.250 0.000 2.127 222 R HA -0.021 4.319 4.340 0.001 0.000 0.217 222 R C 2.155 178.379 176.300 -0.127 0.000 1.074 222 R CA 1.029 56.996 56.100 -0.223 0.000 0.991 222 R CB -0.137 29.976 30.300 -0.311 0.000 0.895 222 R HN 0.744 nan 8.270 nan 0.000 0.450 223 E N 1.213 121.353 120.200 -0.101 0.000 2.047 223 E HA -0.087 4.263 4.350 0.001 0.000 0.191 223 E C 0.568 177.133 176.600 -0.058 0.000 0.987 223 E CA 0.682 57.039 56.400 -0.071 0.000 0.799 223 E CB 0.057 29.726 29.700 -0.052 0.000 0.752 223 E HN 0.238 nan 8.360 nan 0.000 0.449 224 A N 0.000 122.787 122.820 -0.055 0.000 2.254 224 A HA 0.000 4.320 4.320 0.001 0.000 0.244 224 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 224 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486