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 1yg5_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 L N 4.075 125.310 121.223 0.020 0.000 2.369 2 L HA 0.382 4.730 4.340 0.013 0.000 0.279 2 L C 0.977 177.859 176.870 0.020 0.000 1.108 2 L CA 0.381 55.241 54.840 0.035 0.000 0.852 2 L CB 1.573 43.668 42.059 0.060 0.000 1.169 2 L HN 0.948 nan 8.230 nan 0.000 0.452 3 S N 3.879 119.588 115.700 0.016 0.000 2.586 3 S HA 0.312 4.789 4.470 0.013 0.000 0.274 3 S C -1.744 172.859 174.600 0.006 0.000 1.281 3 S CA -1.281 56.923 58.200 0.007 0.000 1.035 3 S CB 1.574 64.776 63.200 0.003 0.000 0.962 3 S HN 0.369 nan 8.310 nan 0.000 0.512 4 P HA -0.248 nan 4.420 nan 0.000 0.219 4 P C 1.598 178.897 177.300 -0.002 0.000 1.158 4 P CA 2.552 65.651 63.100 -0.001 0.000 0.895 4 P CB -0.241 31.458 31.700 -0.002 0.000 0.792 5 A N -0.639 122.180 122.820 -0.002 0.000 1.902 5 A HA -0.227 4.101 4.320 0.013 0.000 0.217 5 A C 2.068 179.651 177.584 -0.003 0.000 1.181 5 A CA 2.082 54.117 52.037 -0.003 0.000 0.623 5 A CB -1.337 17.661 19.000 -0.003 0.000 0.818 5 A HN 0.127 nan 8.150 nan 0.000 0.443 6 D N -0.141 120.260 120.400 0.001 0.000 2.092 6 D HA -0.160 4.487 4.640 0.013 0.000 0.193 6 D C 1.891 178.185 176.300 -0.010 0.000 0.994 6 D CA 1.599 55.603 54.000 0.005 0.000 0.828 6 D CB -0.344 40.470 40.800 0.024 0.000 0.963 6 D HN 0.434 nan 8.370 nan 0.000 0.450 7 K N 0.034 120.429 120.400 -0.009 0.000 2.059 7 K HA -0.159 4.169 4.320 0.013 0.000 0.212 7 K C 2.261 178.840 176.600 -0.035 0.000 1.050 7 K CA 1.729 57.999 56.287 -0.029 0.000 0.927 7 K CB -0.309 32.184 32.500 -0.012 0.000 0.714 7 K HN 0.020 nan 8.250 nan 0.000 0.447 8 T N 0.907 115.450 114.554 -0.017 0.000 2.708 8 T HA -0.101 4.256 4.350 0.013 0.000 0.266 8 T C 1.537 176.232 174.700 -0.009 0.000 1.037 8 T CA 1.315 63.408 62.100 -0.011 0.000 1.146 8 T CB -0.225 68.640 68.868 -0.005 0.000 0.865 8 T HN 0.228 nan 8.240 nan 0.000 0.435 9 N N 0.809 119.504 118.700 -0.008 0.000 2.223 9 N HA -0.055 4.692 4.740 0.013 0.000 0.185 9 N C 1.871 177.383 175.510 0.003 0.000 1.016 9 N CA 0.702 53.754 53.050 0.003 0.000 0.863 9 N CB -0.412 38.078 38.487 0.005 0.000 0.983 9 N HN 0.230 nan 8.380 nan 0.000 0.429 10 V N 1.362 121.247 119.914 -0.048 0.000 2.427 10 V HA -0.155 3.973 4.120 0.013 0.000 0.248 10 V C 2.219 178.275 176.094 -0.063 0.000 1.051 10 V CA 1.355 63.577 62.300 -0.129 0.000 1.048 10 V CB -0.281 31.326 31.823 -0.361 0.000 0.666 10 V HN 0.249 nan 8.190 nan 0.000 0.456 11 K N 0.162 120.538 120.400 -0.041 0.000 2.025 11 K HA -0.098 4.229 4.320 0.013 0.000 0.207 11 K C 2.339 178.977 176.600 0.064 0.000 1.049 11 K CA 1.451 57.748 56.287 0.016 0.000 0.933 11 K CB -0.402 32.100 32.500 0.002 0.000 0.714 11 K HN 0.458 nan 8.250 nan 0.000 0.438 12 A N 1.532 124.378 122.820 0.044 0.000 1.845 12 A HA -0.154 4.173 4.320 0.013 0.000 0.215 12 A C 2.379 180.008 177.584 0.076 0.000 1.195 12 A CA 1.998 54.065 52.037 0.049 0.000 0.616 12 A CB -0.976 18.046 19.000 0.036 0.000 0.832 12 A HN 0.345 nan 8.150 nan 0.000 0.443 13 A N -1.489 121.393 122.820 0.103 0.000 1.859 13 A HA -0.258 4.069 4.320 0.013 0.000 0.217 13 A C 2.178 179.857 177.584 0.158 0.000 1.198 13 A CA 1.581 53.706 52.037 0.147 0.000 0.629 13 A CB -1.183 17.936 19.000 0.199 0.000 0.830 13 A HN 0.835 nan 8.150 nan 0.000 0.446 14 W N 0.511 121.809 121.300 -0.004 0.000 2.421 14 W HA -0.092 4.576 4.660 0.014 0.000 0.270 14 W C 1.937 178.460 176.519 0.008 0.000 1.233 14 W CA 1.209 58.555 57.345 0.003 0.000 1.226 14 W CB -0.144 29.284 29.460 -0.053 0.000 1.121 14 W HN 0.417 nan 8.180 nan 0.000 0.579 15 G N -0.099 108.723 108.800 0.037 0.000 2.683 15 G HA2 -0.145 3.822 3.960 0.013 0.000 0.213 15 G HA3 -0.145 3.822 3.960 0.013 0.000 0.213 15 G C 1.587 176.440 174.900 -0.079 0.000 1.142 15 G CA 0.180 45.265 45.100 -0.026 0.000 0.793 15 G HN 0.007 nan 8.290 nan 0.000 0.534 16 K N 0.574 120.940 120.400 -0.055 0.000 2.076 16 K HA 0.056 4.384 4.320 0.013 0.000 0.204 16 K C 2.601 179.152 176.600 -0.083 0.000 1.051 16 K CA 0.519 56.786 56.287 -0.034 0.000 0.949 16 K CB -0.604 31.910 32.500 0.024 0.000 0.726 16 K HN 0.215 nan 8.250 nan 0.000 0.443 17 V N 1.029 120.833 119.914 -0.183 0.000 2.278 17 V HA -0.275 3.853 4.120 0.013 0.000 0.251 17 V C 1.877 177.743 176.094 -0.380 0.000 1.062 17 V CA 1.996 64.103 62.300 -0.321 0.000 1.038 17 V CB -1.470 29.863 31.823 -0.816 0.000 0.646 17 V HN 0.610 nan 8.190 nan 0.000 0.447 18 G N 0.053 108.619 108.800 -0.390 0.000 2.634 18 G HA2 -0.316 3.651 3.960 0.013 0.000 0.309 18 G HA3 -0.316 3.651 3.960 0.013 0.000 0.309 18 G C 0.820 175.504 174.900 -0.360 0.000 1.265 18 G CA 0.662 45.576 45.100 -0.310 0.000 0.998 18 G HN 1.497 nan 8.290 nan 0.000 0.551 19 A N -0.429 122.159 122.820 -0.386 0.000 2.223 19 A HA 0.369 4.697 4.320 0.013 0.000 0.222 19 A C 1.430 178.684 177.584 -0.549 0.000 1.317 19 A CA 1.526 53.326 52.037 -0.396 0.000 0.985 19 A CB -0.532 18.267 19.000 -0.335 0.000 0.858 19 A HN 0.656 nan 8.150 nan 0.000 0.496 20 H N -1.298 117.489 119.070 -0.472 0.000 2.654 20 H HA 0.281 4.845 4.556 0.013 0.000 0.264 20 H C 2.317 177.176 175.328 -0.782 0.000 0.954 20 H CA 0.459 56.060 56.048 -0.744 0.000 1.199 20 H CB -0.211 28.840 29.762 -1.185 0.000 1.446 20 H HN 0.523 nan 8.280 nan 0.000 0.516 21 A N 1.242 123.777 122.820 -0.476 0.000 1.879 21 A HA -0.339 3.989 4.320 0.013 0.000 0.234 21 A C 2.705 180.245 177.584 -0.075 0.000 1.742 21 A CA 2.751 54.627 52.037 -0.268 0.000 0.775 21 A CB -1.469 17.480 19.000 -0.087 0.000 0.849 21 A HN 0.492 nan 8.150 nan 0.000 0.487 22 G N -1.230 107.542 108.800 -0.047 0.000 2.545 22 G HA2 -0.258 3.709 3.960 0.013 0.000 0.217 22 G HA3 -0.258 3.709 3.960 0.013 0.000 0.217 22 G C 1.328 176.234 174.900 0.010 0.000 1.218 22 G CA 1.207 46.312 45.100 0.008 0.000 0.787 22 G HN 0.742 nan 8.290 nan 0.000 0.571 23 E N -0.348 119.830 120.200 -0.036 0.000 2.108 23 E HA -0.255 4.102 4.350 0.013 0.000 0.203 23 E C 2.330 178.980 176.600 0.083 0.000 1.022 23 E CA 1.600 57.994 56.400 -0.011 0.000 0.823 23 E CB -0.346 29.327 29.700 -0.046 0.000 0.744 23 E HN 0.531 nan 8.360 nan 0.000 0.456 24 Y N 0.253 120.476 120.300 -0.128 0.000 2.242 24 Y HA -0.074 4.484 4.550 0.013 0.000 0.291 24 Y C 2.607 178.479 175.900 -0.048 0.000 1.137 24 Y CA 0.985 58.989 58.100 -0.161 0.000 1.181 24 Y CB -1.262 37.080 38.460 -0.196 0.000 0.989 24 Y HN 0.086 nan 8.280 nan 0.000 0.527 25 G N -0.325 108.574 108.800 0.164 0.000 2.421 25 G HA2 -0.209 3.759 3.960 0.013 0.000 0.216 25 G HA3 -0.209 3.759 3.960 0.013 0.000 0.216 25 G C 1.991 176.937 174.900 0.076 0.000 1.171 25 G CA 1.322 46.499 45.100 0.128 0.000 0.775 25 G HN 0.450 nan 8.290 nan 0.000 0.543 26 A N 0.842 123.706 122.820 0.073 0.000 1.877 26 A HA -0.075 4.252 4.320 0.013 0.000 0.216 26 A C 2.175 179.782 177.584 0.038 0.000 1.186 26 A CA 2.131 54.205 52.037 0.062 0.000 0.620 26 A CB -0.574 18.466 19.000 0.067 0.000 0.822 26 A HN 0.516 nan 8.150 nan 0.000 0.443 27 E N -0.049 120.178 120.200 0.045 0.000 2.085 27 E HA -0.154 4.204 4.350 0.013 0.000 0.194 27 E C 2.098 178.690 176.600 -0.014 0.000 0.994 27 E CA 1.292 57.708 56.400 0.027 0.000 0.801 27 E CB -0.322 29.392 29.700 0.022 0.000 0.743 27 E HN 0.518 nan 8.360 nan 0.000 0.453 28 A N 1.289 124.100 122.820 -0.014 0.000 1.883 28 A HA -0.174 4.153 4.320 0.013 0.000 0.217 28 A C 2.286 179.805 177.584 -0.108 0.000 1.186 28 A CA 1.325 53.338 52.037 -0.040 0.000 0.624 28 A CB -0.796 18.207 19.000 0.005 0.000 0.822 28 A HN 0.383 nan 8.150 nan 0.000 0.444 29 L N -0.816 120.324 121.223 -0.139 0.000 2.042 29 L HA -0.229 4.118 4.340 0.013 0.000 0.210 29 L C 2.751 179.308 176.870 -0.521 0.000 1.076 29 L CA 2.076 56.701 54.840 -0.360 0.000 0.749 29 L CB -0.422 41.484 42.059 -0.255 0.000 0.893 29 L HN 0.687 nan 8.230 nan 0.000 0.432 30 E N 0.114 120.192 120.200 -0.203 0.000 2.106 30 E HA -0.239 4.119 4.350 0.013 0.000 0.192 30 E C 2.282 178.847 176.600 -0.057 0.000 0.984 30 E CA 0.875 57.244 56.400 -0.053 0.000 0.806 30 E CB 0.105 29.847 29.700 0.071 0.000 0.750 30 E HN 0.336 nan 8.360 nan 0.000 0.458 31 R N -0.055 120.398 120.500 -0.078 0.000 2.092 31 R HA -0.079 4.269 4.340 0.013 0.000 0.231 31 R C 2.482 178.749 176.300 -0.055 0.000 1.119 31 R CA 1.582 57.646 56.100 -0.060 0.000 0.970 31 R CB -0.191 30.073 30.300 -0.059 0.000 0.864 31 R HN 0.332 nan 8.270 nan 0.000 0.440 32 M N -0.225 119.305 119.600 -0.117 0.000 2.077 32 M HA -0.160 4.327 4.480 0.013 0.000 0.261 32 M C 1.307 177.634 176.300 0.045 0.000 1.070 32 M CA 1.770 57.058 55.300 -0.019 0.000 1.125 32 M CB -0.069 32.433 32.600 -0.164 0.000 1.339 32 M HN 0.036 nan 8.290 nan 0.000 0.409 33 F N 0.898 120.873 119.950 0.040 0.000 2.154 33 F HA -0.224 4.310 4.527 0.012 0.000 0.301 33 F C 2.218 178.025 175.800 0.011 0.000 1.087 33 F CA 1.273 59.285 58.000 0.020 0.000 1.274 33 F CB -1.304 37.677 39.000 -0.032 0.000 1.009 33 F HN 0.193 nan 8.300 nan 0.000 0.485 34 L N -1.526 119.776 121.223 0.132 0.000 2.095 34 L HA -0.132 4.215 4.340 0.013 0.000 0.204 34 L C 2.449 179.286 176.870 -0.055 0.000 1.080 34 L CA 1.017 55.879 54.840 0.037 0.000 0.759 34 L CB -0.617 41.438 42.059 -0.006 0.000 0.914 34 L HN 0.027 nan 8.230 nan 0.000 0.439 35 S N -0.610 114.996 115.700 -0.157 0.000 2.371 35 S HA 0.003 4.481 4.470 0.013 0.000 0.224 35 S C 0.398 174.629 174.600 -0.615 0.000 1.029 35 S CA 0.918 58.833 58.200 -0.475 0.000 0.978 35 S CB -0.015 62.713 63.200 -0.788 0.000 0.833 35 S HN 0.169 nan 8.310 nan 0.000 0.466 36 F N 1.180 121.179 119.950 0.082 0.000 2.366 36 F HA 0.406 4.941 4.527 0.013 0.000 0.357 36 F C -2.117 173.756 175.800 0.120 0.000 1.107 36 F CA -2.543 55.510 58.000 0.088 0.000 1.208 36 F CB 0.857 39.906 39.000 0.081 0.000 1.464 36 F HN -0.013 nan 8.300 nan 0.000 0.501 37 P HA -0.226 nan 4.420 nan 0.000 0.217 37 P C 1.819 179.231 177.300 0.187 0.000 1.148 37 P CA 1.920 65.116 63.100 0.161 0.000 0.834 37 P CB -0.149 31.608 31.700 0.094 0.000 0.783 38 T N -4.113 110.559 114.554 0.196 0.000 3.051 38 T HA -0.107 4.251 4.350 0.013 0.000 0.269 38 T C 1.438 176.278 174.700 0.234 0.000 1.127 38 T CA 1.627 63.830 62.100 0.172 0.000 1.107 38 T CB -1.629 67.330 68.868 0.152 0.000 0.898 38 T HN 0.242 nan 8.240 nan 0.000 0.517 39 T N -0.687 114.057 114.554 0.318 0.000 3.118 39 T HA 0.170 4.528 4.350 0.013 0.000 0.260 39 T C 1.625 176.618 174.700 0.487 0.000 1.139 39 T CA 0.176 62.529 62.100 0.420 0.000 1.085 39 T CB -0.330 68.785 68.868 0.412 0.000 0.934 39 T HN 0.451 nan 8.240 nan 0.000 0.518 40 K N 1.485 122.062 120.400 0.296 0.000 2.365 40 K HA -0.031 4.297 4.320 0.013 0.000 0.199 40 K C 2.511 179.181 176.600 0.118 0.000 1.045 40 K CA 1.388 57.738 56.287 0.105 0.000 0.962 40 K CB -0.381 32.081 32.500 -0.063 0.000 0.759 40 K HN 0.629 nan 8.250 nan 0.000 0.469 41 T N -1.471 113.134 114.554 0.084 0.000 2.946 41 T HA -0.178 4.180 4.350 0.013 0.000 0.271 41 T C 1.365 175.996 174.700 -0.115 0.000 1.104 41 T CA 1.013 63.077 62.100 -0.060 0.000 1.114 41 T CB -0.351 68.401 68.868 -0.193 0.000 0.867 41 T HN 0.236 nan 8.240 nan 0.000 0.513 42 Y N -0.115 120.178 120.300 -0.011 0.000 2.468 42 Y HA 0.454 5.012 4.550 0.013 0.000 0.268 42 Y C 0.192 175.808 175.900 -0.474 0.000 1.177 42 Y CA -0.980 56.974 58.100 -0.242 0.000 1.265 42 Y CB 0.202 38.429 38.460 -0.388 0.000 1.103 42 Y HN 0.209 nan 8.280 nan 0.000 0.522 43 F N 0.462 120.404 119.950 -0.014 0.000 2.577 43 F HA 0.328 4.863 4.527 0.013 0.000 0.342 43 F C -1.915 173.846 175.800 -0.064 0.000 1.479 43 F CA -1.968 55.909 58.000 -0.205 0.000 1.110 43 F CB 0.853 39.471 39.000 -0.636 0.000 1.306 43 F HN -0.111 nan 8.300 nan 0.000 0.554 44 P HA -0.132 nan 4.420 nan 0.000 0.229 44 P C 0.576 178.058 177.300 0.303 0.000 1.160 44 P CA 1.203 64.425 63.100 0.204 0.000 0.777 44 P CB -0.091 31.688 31.700 0.132 0.000 0.814 45 H N -2.031 117.164 119.070 0.208 0.000 2.640 45 H HA 0.410 4.974 4.556 0.012 0.000 0.312 45 H C -0.803 174.735 175.328 0.350 0.000 1.110 45 H CA -1.197 54.983 56.048 0.221 0.000 1.098 45 H CB -1.213 28.674 29.762 0.207 0.000 1.485 45 H HN -0.013 nan 8.280 nan 0.000 0.526 46 F N 0.941 120.802 119.950 -0.148 0.000 2.556 46 F HA 0.214 4.748 4.527 0.011 0.000 0.314 46 F C 0.093 175.822 175.800 -0.118 0.000 1.106 46 F CA -1.422 56.465 58.000 -0.188 0.000 0.911 46 F CB 1.921 40.763 39.000 -0.264 0.000 1.190 46 F HN 0.004 nan 8.300 nan 0.000 0.448 47 D N 4.002 124.388 120.400 -0.024 0.000 2.346 47 D HA 0.169 4.816 4.640 0.013 0.000 0.260 47 D C 0.021 176.334 176.300 0.020 0.000 1.252 47 D CA 0.416 54.406 54.000 -0.016 0.000 0.895 47 D CB 0.595 41.362 40.800 -0.054 0.000 1.097 47 D HN 0.514 nan 8.370 nan 0.000 0.489 48 L N 3.280 124.499 121.223 -0.005 0.000 3.034 48 L HA 0.131 4.479 4.340 0.013 0.000 0.245 48 L C 0.694 177.579 176.870 0.026 0.000 1.295 48 L CA -0.424 54.396 54.840 -0.032 0.000 1.068 48 L CB 0.008 41.923 42.059 -0.239 0.000 1.426 48 L HN 0.220 nan 8.230 nan 0.000 0.531 49 S N -2.602 113.121 115.700 0.039 0.000 2.632 49 S HA 0.240 4.718 4.470 0.013 0.000 0.271 49 S C 0.002 174.661 174.600 0.098 0.000 1.260 49 S CA -0.682 57.554 58.200 0.060 0.000 1.010 49 S CB 1.004 64.225 63.200 0.035 0.000 0.965 49 S HN 0.343 nan 8.310 nan 0.000 0.534 50 H N 1.336 120.425 119.070 0.031 0.000 3.167 50 H HA 0.273 4.837 4.556 0.013 0.000 0.306 50 H C 1.342 176.689 175.328 0.033 0.000 0.965 50 H CA 1.383 57.452 56.048 0.034 0.000 1.408 50 H CB -0.767 29.009 29.762 0.023 0.000 1.406 50 H HN 1.320 nan 8.280 nan 0.000 0.576 51 G N 4.517 113.103 108.800 -0.356 0.000 2.274 51 G HA2 -0.131 3.837 3.960 0.013 0.000 0.251 51 G HA3 -0.131 3.837 3.960 0.013 0.000 0.251 51 G C -0.686 174.111 174.900 -0.172 0.000 0.836 51 G CA 0.604 45.482 45.100 -0.370 0.000 1.246 51 G HN 0.744 nan 8.290 nan 0.000 0.355 52 S N 0.320 115.987 115.700 -0.056 0.000 2.540 52 S HA 0.768 5.246 4.470 0.013 0.000 0.275 52 S C 1.311 175.901 174.600 -0.016 0.000 1.123 52 S CA 0.091 58.268 58.200 -0.037 0.000 0.907 52 S CB 1.944 65.128 63.200 -0.026 0.000 1.081 52 S HN 1.684 nan 8.310 nan 0.000 0.476 53 A N 1.928 124.728 122.820 -0.033 0.000 1.929 53 A HA -0.285 4.043 4.320 0.013 0.000 0.221 53 A C 1.977 179.540 177.584 -0.035 0.000 1.211 53 A CA 2.329 54.347 52.037 -0.032 0.000 0.657 53 A CB -0.942 18.032 19.000 -0.044 0.000 0.827 53 A HN 0.851 nan 8.150 nan 0.000 0.462 54 Q N -0.996 118.741 119.800 -0.105 0.000 1.985 54 Q HA -0.169 4.179 4.340 0.013 0.000 0.207 54 Q C 2.200 178.256 176.000 0.093 0.000 0.996 54 Q CA 2.332 58.008 55.803 -0.212 0.000 0.851 54 Q CB -0.400 27.980 28.738 -0.595 0.000 0.921 54 Q HN 0.486 nan 8.270 nan 0.000 0.418 55 V N 1.201 121.221 119.914 0.177 0.000 2.332 55 V HA -0.263 3.865 4.120 0.013 0.000 0.248 55 V C 2.226 178.439 176.094 0.198 0.000 1.055 55 V CA 1.820 64.282 62.300 0.271 0.000 1.038 55 V CB -0.568 31.393 31.823 0.229 0.000 0.651 55 V HN 0.346 nan 8.190 nan 0.000 0.450 56 K N 0.220 120.687 120.400 0.112 0.000 2.365 56 K HA -0.084 4.243 4.320 0.013 0.000 0.199 56 K C 1.915 178.568 176.600 0.089 0.000 1.045 56 K CA 1.202 57.536 56.287 0.078 0.000 0.962 56 K CB -0.133 32.386 32.500 0.031 0.000 0.759 56 K HN 0.541 nan 8.250 nan 0.000 0.469 57 G N -1.081 107.789 108.800 0.117 0.000 2.545 57 G HA2 -0.186 3.782 3.960 0.013 0.000 0.212 57 G HA3 -0.186 3.782 3.960 0.013 0.000 0.212 57 G C 1.294 176.295 174.900 0.169 0.000 1.144 57 G CA 0.238 45.406 45.100 0.112 0.000 0.813 57 G HN 0.372 nan 8.290 nan 0.000 0.531 58 H N 0.549 119.717 119.070 0.164 0.000 2.372 58 H HA 0.100 4.664 4.556 0.012 0.000 0.301 58 H C 2.682 178.102 175.328 0.153 0.000 1.065 58 H CA 1.607 57.787 56.048 0.219 0.000 1.364 58 H CB -0.345 29.634 29.762 0.361 0.000 1.406 58 H HN 0.208 nan 8.280 nan 0.000 0.521 59 G N 0.789 109.697 108.800 0.180 0.000 2.505 59 G HA2 -0.379 3.589 3.960 0.013 0.000 0.220 59 G HA3 -0.379 3.589 3.960 0.013 0.000 0.220 59 G C 1.687 176.617 174.900 0.050 0.000 1.145 59 G CA 1.032 46.189 45.100 0.096 0.000 0.761 59 G HN 0.403 nan 8.290 nan 0.000 0.571 60 K N 0.308 120.735 120.400 0.045 0.000 2.211 60 K HA -0.007 4.321 4.320 0.013 0.000 0.203 60 K C 2.351 178.958 176.600 0.012 0.000 1.050 60 K CA 0.898 57.205 56.287 0.034 0.000 0.945 60 K CB -0.074 32.447 32.500 0.034 0.000 0.732 60 K HN 0.272 nan 8.250 nan 0.000 0.451 61 K N -0.257 120.115 120.400 -0.047 0.000 2.243 61 K HA 0.003 4.331 4.320 0.013 0.000 0.201 61 K C 1.827 178.391 176.600 -0.062 0.000 1.051 61 K CA 0.440 56.689 56.287 -0.063 0.000 0.970 61 K CB 0.391 32.822 32.500 -0.115 0.000 0.755 61 K HN -0.063 nan 8.250 nan 0.000 0.465 62 V N 1.103 120.963 119.914 -0.089 0.000 2.407 62 V HA -0.112 4.015 4.120 0.013 0.000 0.245 62 V C 2.172 178.306 176.094 0.067 0.000 1.041 62 V CA 1.901 64.189 62.300 -0.020 0.000 1.040 62 V CB -0.142 31.678 31.823 -0.004 0.000 0.671 62 V HN 0.285 nan 8.190 nan 0.000 0.455 63 A N -0.537 122.356 122.820 0.121 0.000 2.016 63 A HA -0.141 4.186 4.320 0.013 0.000 0.217 63 A C 1.871 179.603 177.584 0.245 0.000 1.162 63 A CA 1.346 53.536 52.037 0.255 0.000 0.662 63 A CB -0.442 18.750 19.000 0.319 0.000 0.812 63 A HN 0.482 nan 8.150 nan 0.000 0.450 64 D N 0.425 120.909 120.400 0.140 0.000 2.182 64 D HA -0.067 4.581 4.640 0.013 0.000 0.201 64 D C 2.116 178.464 176.300 0.080 0.000 0.986 64 D CA 1.404 55.473 54.000 0.115 0.000 0.847 64 D CB -0.202 40.637 40.800 0.065 0.000 0.942 64 D HN 0.431 nan 8.370 nan 0.000 0.467 65 A N 0.153 123.000 122.820 0.046 0.000 1.929 65 A HA -0.048 4.279 4.320 0.013 0.000 0.216 65 A C 2.307 179.874 177.584 -0.027 0.000 1.176 65 A CA 0.574 52.612 52.037 0.002 0.000 0.628 65 A CB -0.563 18.436 19.000 -0.002 0.000 0.816 65 A HN 0.204 nan 8.150 nan 0.000 0.444 66 L N -0.866 120.335 121.223 -0.037 0.000 2.093 66 L HA -0.151 4.197 4.340 0.013 0.000 0.208 66 L C 2.785 179.533 176.870 -0.202 0.000 1.085 66 L CA 1.769 56.508 54.840 -0.168 0.000 0.755 66 L CB -0.727 41.145 42.059 -0.312 0.000 0.904 66 L HN 0.347 nan 8.230 nan 0.000 0.435 67 T N -0.572 113.973 114.554 -0.015 0.000 2.708 67 T HA -0.202 4.156 4.350 0.013 0.000 0.266 67 T C 1.668 176.402 174.700 0.056 0.000 1.037 67 T CA 1.742 63.901 62.100 0.098 0.000 1.146 67 T CB -0.270 68.819 68.868 0.369 0.000 0.865 67 T HN 0.278 nan 8.240 nan 0.000 0.435 68 N N 1.257 119.977 118.700 0.033 0.000 2.192 68 N HA -0.077 4.670 4.740 0.013 0.000 0.188 68 N C 1.730 177.248 175.510 0.014 0.000 1.013 68 N CA 1.482 54.525 53.050 -0.012 0.000 0.863 68 N CB -0.346 38.067 38.487 -0.124 0.000 0.990 68 N HN 0.394 nan 8.380 nan 0.000 0.430 69 A N -0.483 122.344 122.820 0.012 0.000 1.929 69 A HA 0.017 4.345 4.320 0.013 0.000 0.216 69 A C 2.410 180.083 177.584 0.148 0.000 1.176 69 A CA 1.155 53.248 52.037 0.093 0.000 0.628 69 A CB -0.625 18.430 19.000 0.092 0.000 0.816 69 A HN 0.160 nan 8.150 nan 0.000 0.444 70 V N -0.033 119.888 119.914 0.012 0.000 2.261 70 V HA -0.241 3.887 4.120 0.013 0.000 0.246 70 V C 3.077 179.186 176.094 0.025 0.000 1.047 70 V CA 1.953 64.191 62.300 -0.104 0.000 1.015 70 V CB -1.182 30.493 31.823 -0.245 0.000 0.642 70 V HN 0.588 nan 8.190 nan 0.000 0.446 71 A N -0.828 122.055 122.820 0.104 0.000 1.978 71 A HA -0.231 4.096 4.320 0.013 0.000 0.220 71 A C 1.572 179.199 177.584 0.072 0.000 1.170 71 A CA 1.880 53.987 52.037 0.118 0.000 0.636 71 A CB -0.634 18.491 19.000 0.208 0.000 0.810 71 A HN 0.746 nan 8.150 nan 0.000 0.448 72 H N -1.655 117.424 119.070 0.016 0.000 2.539 72 H HA 0.336 4.899 4.556 0.012 0.000 0.293 72 H C 1.226 176.570 175.328 0.027 0.000 1.156 72 H CA 0.196 56.255 56.048 0.018 0.000 1.012 72 H CB 0.257 30.027 29.762 0.014 0.000 1.600 72 H HN 0.158 nan 8.280 nan 0.000 0.538 73 V N 0.393 120.370 119.914 0.106 0.000 2.237 73 V HA -0.230 3.897 4.120 0.013 0.000 0.245 73 V C 1.353 177.487 176.094 0.068 0.000 1.046 73 V CA 2.144 64.504 62.300 0.101 0.000 1.007 73 V CB 0.064 31.927 31.823 0.066 0.000 0.638 73 V HN 0.514 nan 8.190 nan 0.000 0.445 74 D N 0.191 120.612 120.400 0.034 0.000 2.411 74 D HA -0.089 4.559 4.640 0.013 0.000 0.226 74 D C 0.361 176.676 176.300 0.025 0.000 0.988 74 D CA 1.344 55.357 54.000 0.021 0.000 0.938 74 D CB -0.176 40.626 40.800 0.003 0.000 0.883 74 D HN 0.696 nan 8.370 nan 0.000 0.525 75 D N -0.354 120.072 120.400 0.043 0.000 2.823 75 D HA 0.090 4.738 4.640 0.013 0.000 0.255 75 D C 0.902 177.237 176.300 0.058 0.000 1.257 75 D CA -0.262 53.765 54.000 0.044 0.000 0.803 75 D CB 0.147 40.975 40.800 0.047 0.000 1.384 75 D HN -0.241 nan 8.370 nan 0.000 0.541 76 M N 0.733 120.352 119.600 0.032 0.000 2.248 76 M HA 0.097 4.585 4.480 0.013 0.000 0.265 76 M C -0.883 175.406 176.300 -0.019 0.000 1.079 76 M CA 0.854 56.162 55.300 0.012 0.000 1.150 76 M CB -0.940 31.652 32.600 -0.013 0.000 1.366 76 M HN 0.193 nan 8.290 nan 0.000 0.433 77 P HA -0.092 nan 4.420 nan 0.000 0.216 77 P C 0.544 177.833 177.300 -0.018 0.000 1.150 77 P CA 1.470 64.549 63.100 -0.033 0.000 0.837 77 P CB -0.222 31.460 31.700 -0.030 0.000 0.786 78 N N -0.618 118.082 118.700 0.002 0.000 2.207 78 N HA -0.017 4.731 4.740 0.013 0.000 0.182 78 N C 1.821 177.333 175.510 0.002 0.000 1.020 78 N CA 1.021 54.077 53.050 0.009 0.000 0.858 78 N CB -0.825 37.677 38.487 0.024 0.000 0.991 78 N HN -0.033 nan 8.380 nan 0.000 0.427 79 A N 0.606 123.433 122.820 0.012 0.000 1.958 79 A HA -0.127 4.201 4.320 0.013 0.000 0.221 79 A C 1.840 179.375 177.584 -0.081 0.000 1.178 79 A CA 1.317 53.329 52.037 -0.042 0.000 0.642 79 A CB -0.587 18.404 19.000 -0.015 0.000 0.816 79 A HN 0.280 nan 8.150 nan 0.000 0.453 80 L N -0.066 121.123 121.223 -0.057 0.000 2.640 80 L HA -0.007 4.340 4.340 0.013 0.000 0.230 80 L C 2.558 179.404 176.870 -0.040 0.000 1.123 80 L CA 0.720 55.523 54.840 -0.061 0.000 0.900 80 L CB -0.100 41.910 42.059 -0.082 0.000 1.146 80 L HN 0.630 nan 8.230 nan 0.000 0.484 81 S N 1.146 116.829 115.700 -0.028 0.000 2.393 81 S HA -0.370 4.107 4.470 0.013 0.000 0.234 81 S C 2.084 176.684 174.600 -0.001 0.000 1.064 81 S CA 1.651 59.842 58.200 -0.015 0.000 1.088 81 S CB -0.428 62.771 63.200 -0.002 0.000 0.939 81 S HN 0.412 nan 8.310 nan 0.000 0.448 82 A N 2.436 125.259 122.820 0.006 0.000 1.834 82 A HA 0.068 4.395 4.320 0.013 0.000 0.216 82 A C 2.447 180.054 177.584 0.039 0.000 1.203 82 A CA 1.702 53.752 52.037 0.023 0.000 0.621 82 A CB -1.282 17.730 19.000 0.022 0.000 0.841 82 A HN 0.585 nan 8.150 nan 0.000 0.446 83 L N -0.103 121.147 121.223 0.044 0.000 2.283 83 L HA -0.255 4.092 4.340 0.013 0.000 0.217 83 L C 2.748 179.681 176.870 0.106 0.000 1.104 83 L CA 1.503 56.404 54.840 0.102 0.000 0.772 83 L CB -0.410 41.686 42.059 0.060 0.000 0.899 83 L HN 0.420 nan 8.230 nan 0.000 0.439 84 S N -0.702 115.008 115.700 0.017 0.000 2.395 84 S HA -0.126 4.351 4.470 0.013 0.000 0.225 84 S C 1.365 175.940 174.600 -0.042 0.000 1.027 84 S CA 1.023 59.203 58.200 -0.033 0.000 0.965 84 S CB -0.037 63.121 63.200 -0.071 0.000 0.812 84 S HN 0.461 nan 8.310 nan 0.000 0.482 85 D N 1.009 121.406 120.400 -0.004 0.000 2.269 85 D HA 0.012 4.659 4.640 0.013 0.000 0.208 85 D C 1.633 177.963 176.300 0.051 0.000 0.963 85 D CA 0.313 54.323 54.000 0.016 0.000 0.864 85 D CB -0.159 40.697 40.800 0.093 0.000 0.936 85 D HN 0.239 nan 8.370 nan 0.000 0.505 86 L N -0.458 120.797 121.223 0.053 0.000 2.209 86 L HA 0.046 4.393 4.340 0.013 0.000 0.207 86 L C 1.650 178.503 176.870 -0.028 0.000 1.094 86 L CA 1.805 56.655 54.840 0.017 0.000 0.790 86 L CB -0.409 41.648 42.059 -0.004 0.000 0.932 86 L HN -0.033 nan 8.230 nan 0.000 0.447 87 H N -1.308 117.782 119.070 0.033 0.000 2.415 87 H HA 0.238 4.800 4.556 0.011 0.000 0.297 87 H C 2.065 177.427 175.328 0.055 0.000 1.048 87 H CA 1.215 57.299 56.048 0.061 0.000 1.365 87 H CB 0.212 30.053 29.762 0.132 0.000 1.421 87 H HN 0.428 nan 8.280 nan 0.000 0.533 88 A N -0.018 122.860 122.820 0.097 0.000 1.861 88 A HA -0.087 4.240 4.320 0.013 0.000 0.212 88 A C 1.541 179.197 177.584 0.120 0.000 1.199 88 A CA 1.216 53.283 52.037 0.051 0.000 0.613 88 A CB -0.181 18.724 19.000 -0.159 0.000 0.846 88 A HN 0.371 nan 8.150 nan 0.000 0.446 89 H N -1.122 118.024 119.070 0.127 0.000 2.486 89 H HA 0.158 4.719 4.556 0.009 0.000 0.287 89 H C 1.850 177.213 175.328 0.058 0.000 1.010 89 H CA 1.288 57.387 56.048 0.084 0.000 1.324 89 H CB 0.188 29.982 29.762 0.054 0.000 1.446 89 H HN 0.418 nan 8.280 nan 0.000 0.537 90 K N 0.617 121.119 120.400 0.169 0.000 2.157 90 K HA 0.083 4.411 4.320 0.013 0.000 0.207 90 K C 2.121 178.753 176.600 0.053 0.000 1.030 90 K CA 0.117 56.456 56.287 0.087 0.000 0.965 90 K CB 0.108 32.640 32.500 0.053 0.000 0.877 90 K HN 0.098 nan 8.250 nan 0.000 0.460 91 L N 0.731 121.965 121.223 0.019 0.000 2.044 91 L HA -0.017 4.331 4.340 0.013 0.000 0.205 91 L C 0.246 177.175 176.870 0.099 0.000 1.075 91 L CA 0.825 55.664 54.840 -0.002 0.000 0.747 91 L CB -0.135 41.842 42.059 -0.137 0.000 0.903 91 L HN 0.310 nan 8.230 nan 0.000 0.435 92 R N -0.641 119.947 120.500 0.146 0.000 3.184 92 R HA -0.108 4.239 4.340 0.013 0.000 0.257 92 R C -1.010 175.473 176.300 0.305 0.000 0.999 92 R CA -0.206 56.049 56.100 0.258 0.000 0.670 92 R CB -2.217 28.219 30.300 0.226 0.000 1.197 92 R HN 0.051 nan 8.270 nan 0.000 0.419 93 V N 0.688 120.693 119.914 0.152 0.000 2.509 93 V HA 0.144 4.271 4.120 0.013 0.000 0.284 93 V C 0.981 177.100 176.094 0.041 0.000 1.047 93 V CA -0.567 61.660 62.300 -0.122 0.000 0.952 93 V CB 1.625 33.190 31.823 -0.430 0.000 0.988 93 V HN 0.264 nan 8.190 nan 0.000 0.469 94 D N 5.501 125.968 120.400 0.111 0.000 2.425 94 D HA 0.089 4.736 4.640 0.013 0.000 0.247 94 D C -1.590 174.738 176.300 0.046 0.000 1.147 94 D CA -1.296 52.763 54.000 0.100 0.000 0.879 94 D CB 2.038 42.953 40.800 0.190 0.000 1.179 94 D HN 0.238 nan 8.370 nan 0.000 0.456 95 P HA -0.211 nan 4.420 nan 0.000 0.218 95 P C 1.517 178.873 177.300 0.093 0.000 1.152 95 P CA 0.828 63.963 63.100 0.059 0.000 0.857 95 P CB 0.239 31.879 31.700 -0.099 0.000 0.787 96 V N -0.768 119.164 119.914 0.031 0.000 2.453 96 V HA -0.297 3.830 4.120 0.013 0.000 0.252 96 V C 1.812 177.877 176.094 -0.048 0.000 1.068 96 V CA 2.257 64.552 62.300 -0.007 0.000 1.070 96 V CB -1.618 30.200 31.823 -0.008 0.000 0.664 96 V HN 0.195 nan 8.190 nan 0.000 0.461 97 N N -0.215 118.440 118.700 -0.074 0.000 2.309 97 N HA -0.075 4.673 4.740 0.013 0.000 0.182 97 N C 1.598 176.959 175.510 -0.248 0.000 1.018 97 N CA 1.150 54.087 53.050 -0.189 0.000 0.876 97 N CB -0.289 38.035 38.487 -0.272 0.000 0.972 97 N HN 0.464 nan 8.380 nan 0.000 0.434 98 F N 1.210 121.076 119.950 -0.139 0.000 2.186 98 F HA -0.012 4.522 4.527 0.012 0.000 0.299 98 F C 2.168 177.895 175.800 -0.121 0.000 1.090 98 F CA 0.915 58.831 58.000 -0.141 0.000 1.307 98 F CB -0.074 38.823 39.000 -0.172 0.000 1.019 98 F HN -0.105 nan 8.300 nan 0.000 0.489 99 K N 0.362 120.792 120.400 0.049 0.000 2.103 99 K HA -0.174 4.154 4.320 0.013 0.000 0.207 99 K C 1.888 178.448 176.600 -0.066 0.000 1.048 99 K CA 1.349 57.627 56.287 -0.015 0.000 0.930 99 K CB -0.370 32.098 32.500 -0.052 0.000 0.716 99 K HN 0.276 nan 8.250 nan 0.000 0.444 100 L N 0.234 121.351 121.223 -0.176 0.000 2.109 100 L HA -0.147 4.201 4.340 0.013 0.000 0.207 100 L C 2.290 179.123 176.870 -0.061 0.000 1.086 100 L CA 0.464 55.131 54.840 -0.289 0.000 0.760 100 L CB -0.384 41.318 42.059 -0.595 0.000 0.910 100 L HN 0.147 nan 8.230 nan 0.000 0.437 101 L N -0.915 120.271 121.223 -0.062 0.000 2.156 101 L HA -0.082 4.266 4.340 0.013 0.000 0.208 101 L C 2.513 179.405 176.870 0.036 0.000 1.095 101 L CA 1.449 56.272 54.840 -0.028 0.000 0.770 101 L CB -0.357 41.654 42.059 -0.081 0.000 0.914 101 L HN 0.072 nan 8.230 nan 0.000 0.439 102 S N -0.929 114.806 115.700 0.059 0.000 2.353 102 S HA -0.292 4.185 4.470 0.013 0.000 0.222 102 S C 1.933 176.621 174.600 0.146 0.000 1.035 102 S CA 1.547 59.804 58.200 0.096 0.000 1.025 102 S CB -0.668 62.586 63.200 0.090 0.000 0.902 102 S HN 0.756 nan 8.310 nan 0.000 0.440 103 H N 0.829 119.937 119.070 0.063 0.000 2.321 103 H HA -0.143 4.421 4.556 0.012 0.000 0.295 103 H C 2.184 177.574 175.328 0.103 0.000 1.102 103 H CA 1.901 58.009 56.048 0.100 0.000 1.266 103 H CB -0.886 28.935 29.762 0.099 0.000 1.363 103 H HN 0.400 nan 8.280 nan 0.000 0.492 104 C N 0.119 119.449 119.300 0.049 0.000 2.429 104 C HA -0.085 4.382 4.460 0.013 0.000 0.277 104 C C 2.889 177.840 174.990 -0.065 0.000 1.262 104 C CA 0.576 59.559 59.018 -0.058 0.000 1.733 104 C CB -1.151 26.613 27.740 0.040 0.000 2.010 104 C HN 0.560 nan 8.230 nan 0.000 0.483 105 L N 0.740 121.971 121.223 0.014 0.000 2.013 105 L HA -0.140 4.207 4.340 0.013 0.000 0.212 105 L C 2.392 179.272 176.870 0.017 0.000 1.073 105 L CA 1.880 56.753 54.840 0.054 0.000 0.753 105 L CB -1.404 40.733 42.059 0.130 0.000 0.890 105 L HN 0.374 nan 8.230 nan 0.000 0.432 106 L N -1.788 119.455 121.223 0.033 0.000 2.042 106 L HA -0.244 4.103 4.340 0.013 0.000 0.210 106 L C 2.522 179.257 176.870 -0.225 0.000 1.076 106 L CA 0.796 55.653 54.840 0.029 0.000 0.749 106 L CB -0.581 41.591 42.059 0.188 0.000 0.893 106 L HN 0.072 nan 8.230 nan 0.000 0.432 107 V N -0.413 119.339 119.914 -0.270 0.000 2.233 107 V HA -0.350 3.778 4.120 0.013 0.000 0.247 107 V C 2.556 178.467 176.094 -0.304 0.000 1.050 107 V CA 2.530 64.637 62.300 -0.322 0.000 1.010 107 V CB -0.769 30.864 31.823 -0.317 0.000 0.637 107 V HN 0.491 nan 8.190 nan 0.000 0.444 108 T N 0.340 114.762 114.554 -0.220 0.000 2.580 108 T HA -0.227 4.131 4.350 0.013 0.000 0.265 108 T C 1.882 176.396 174.700 -0.312 0.000 1.063 108 T CA 2.045 64.018 62.100 -0.212 0.000 1.170 108 T CB -0.444 68.322 68.868 -0.169 0.000 0.863 108 T HN 0.265 nan 8.240 nan 0.000 0.418 109 L N 0.725 121.783 121.223 -0.275 0.000 2.013 109 L HA -0.192 4.156 4.340 0.013 0.000 0.212 109 L C 2.981 179.555 176.870 -0.495 0.000 1.073 109 L CA 1.450 56.122 54.840 -0.281 0.000 0.753 109 L CB -0.711 41.339 42.059 -0.014 0.000 0.890 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 A N -0.539 121.740 122.820 -0.901 0.000 2.139 110 A HA -0.118 4.209 4.320 0.013 0.000 0.221 110 A C 2.117 179.269 177.584 -0.720 0.000 1.159 110 A CA 1.790 52.888 52.037 -1.565 0.000 0.662 110 A CB -0.500 17.487 19.000 -1.688 0.000 0.796 110 A HN 0.475 nan 8.150 nan 0.000 0.463 111 A N -2.919 119.620 122.820 -0.468 0.000 2.390 111 A HA 0.272 4.599 4.320 0.013 0.000 0.232 111 A C 1.416 178.739 177.584 -0.435 0.000 1.233 111 A CA 0.168 51.980 52.037 -0.374 0.000 0.907 111 A CB -0.140 18.661 19.000 -0.331 0.000 0.967 111 A HN 0.607 nan 8.150 nan 0.000 0.512 112 H N -1.355 117.488 119.070 -0.378 0.000 3.046 112 H HA 0.338 4.902 4.556 0.013 0.000 0.262 112 H C -0.357 174.880 175.328 -0.152 0.000 1.044 112 H CA 0.237 56.105 56.048 -0.299 0.000 1.209 112 H CB 0.764 30.196 29.762 -0.550 0.000 1.507 112 H HN 0.272 nan 8.280 nan 0.000 0.507 113 L N 2.206 123.397 121.223 -0.054 0.000 2.784 113 L HA 0.228 4.576 4.340 0.013 0.000 0.241 113 L C -1.875 175.017 176.870 0.037 0.000 1.352 113 L CA -1.381 53.477 54.840 0.029 0.000 0.911 113 L CB 1.518 43.623 42.059 0.077 0.000 1.227 113 L HN -0.080 nan 8.230 nan 0.000 0.501 114 P HA -0.202 nan 4.420 nan 0.000 0.216 114 P C 1.344 178.689 177.300 0.074 0.000 1.150 114 P CA 1.239 64.348 63.100 0.016 0.000 0.843 114 P CB 0.380 32.069 31.700 -0.017 0.000 0.787 115 A N -1.254 121.606 122.820 0.066 0.000 2.195 115 A HA 0.026 4.353 4.320 0.013 0.000 0.210 115 A C 1.824 179.460 177.584 0.085 0.000 1.165 115 A CA 0.695 52.772 52.037 0.067 0.000 0.806 115 A CB -0.492 18.534 19.000 0.044 0.000 0.847 115 A HN 0.047 nan 8.150 nan 0.000 0.482 116 E N -1.397 118.873 120.200 0.116 0.000 2.340 116 E HA 0.155 4.513 4.350 0.013 0.000 0.194 116 E C 0.225 176.914 176.600 0.149 0.000 0.996 116 E CA -0.008 56.462 56.400 0.116 0.000 0.869 116 E CB -0.058 29.711 29.700 0.116 0.000 0.835 116 E HN 0.506 nan 8.360 nan 0.000 0.493 117 F N 2.537 122.499 119.950 0.021 0.000 2.705 117 F HA 0.102 4.636 4.527 0.012 0.000 0.355 117 F C 0.609 176.427 175.800 0.030 0.000 1.172 117 F CA -0.323 57.688 58.000 0.018 0.000 1.332 117 F CB -0.702 38.283 39.000 -0.025 0.000 1.621 117 F HN -0.183 nan 8.300 nan 0.000 0.605 118 T N -0.367 114.129 114.554 -0.097 0.000 2.698 118 T HA 0.195 4.553 4.350 0.013 0.000 0.295 118 T C -1.536 173.054 174.700 -0.183 0.000 1.007 118 T CA -1.355 60.687 62.100 -0.096 0.000 0.980 118 T CB 0.947 69.788 68.868 -0.045 0.000 1.036 118 T HN 0.105 nan 8.240 nan 0.000 0.526 119 P HA 0.155 nan 4.420 nan 0.000 0.231 119 P C 0.830 178.080 177.300 -0.083 0.000 1.158 119 P CA 0.735 63.792 63.100 -0.071 0.000 0.763 119 P CB -0.201 31.482 31.700 -0.029 0.000 0.805 120 A N -1.339 121.437 122.820 -0.074 0.000 2.035 120 A HA 0.055 4.382 4.320 0.013 0.000 0.208 120 A C 2.071 179.623 177.584 -0.054 0.000 1.206 120 A CA 0.508 52.512 52.037 -0.055 0.000 0.773 120 A CB -0.940 18.040 19.000 -0.034 0.000 0.878 120 A HN -0.046 nan 8.150 nan 0.000 0.469 121 V N -0.056 119.815 119.914 -0.072 0.000 2.270 121 V HA -0.295 3.833 4.120 0.013 0.000 0.245 121 V C 2.386 178.433 176.094 -0.079 0.000 1.043 121 V CA 2.288 64.555 62.300 -0.055 0.000 1.014 121 V CB -1.171 30.630 31.823 -0.035 0.000 0.645 121 V HN 0.820 nan 8.190 nan 0.000 0.447 122 H N 0.260 119.066 119.070 -0.440 0.000 2.321 122 H HA -0.275 4.289 4.556 0.012 0.000 0.295 122 H C 2.254 177.493 175.328 -0.147 0.000 1.102 122 H CA 1.718 57.457 56.048 -0.515 0.000 1.266 122 H CB 0.061 29.396 29.762 -0.713 0.000 1.363 122 H HN 0.427 nan 8.280 nan 0.000 0.492 123 A N 0.209 122.963 122.820 -0.110 0.000 1.865 123 A HA -0.205 4.123 4.320 0.013 0.000 0.217 123 A C 2.672 180.247 177.584 -0.016 0.000 1.191 123 A CA 2.016 53.982 52.037 -0.118 0.000 0.623 123 A CB -1.003 17.934 19.000 -0.105 0.000 0.826 123 A HN 0.513 nan 8.150 nan 0.000 0.444 124 S N -0.211 115.495 115.700 0.009 0.000 2.353 124 S HA -0.134 4.344 4.470 0.013 0.000 0.222 124 S C 1.874 176.540 174.600 0.110 0.000 1.035 124 S CA 1.507 59.733 58.200 0.044 0.000 1.025 124 S CB -0.570 62.647 63.200 0.027 0.000 0.902 124 S HN 0.468 nan 8.310 nan 0.000 0.440 125 L N 1.211 122.518 121.223 0.139 0.000 2.021 125 L HA -0.239 4.109 4.340 0.013 0.000 0.215 125 L C 2.370 179.391 176.870 0.252 0.000 1.074 125 L CA 1.605 56.586 54.840 0.235 0.000 0.760 125 L CB -0.595 41.636 42.059 0.286 0.000 0.889 125 L HN 0.259 nan 8.230 nan 0.000 0.433 126 D N -0.236 120.278 120.400 0.189 0.000 2.149 126 D HA -0.203 4.445 4.640 0.013 0.000 0.198 126 D C 2.187 178.538 176.300 0.085 0.000 0.990 126 D CA 1.257 55.338 54.000 0.134 0.000 0.839 126 D CB 0.140 40.984 40.800 0.073 0.000 0.948 126 D HN 0.075 nan 8.370 nan 0.000 0.460 127 K N -1.194 119.255 120.400 0.082 0.000 2.103 127 K HA -0.053 4.275 4.320 0.013 0.000 0.204 127 K C 1.843 178.491 176.600 0.081 0.000 1.052 127 K CA 0.506 56.827 56.287 0.056 0.000 0.945 127 K CB -0.252 32.277 32.500 0.048 0.000 0.722 127 K HN 0.118 nan 8.250 nan 0.000 0.443 128 F N 1.171 121.113 119.950 -0.013 0.000 2.102 128 F HA -0.156 4.378 4.527 0.012 0.000 0.298 128 F C 1.426 177.197 175.800 -0.048 0.000 1.105 128 F CA 1.460 59.440 58.000 -0.034 0.000 1.239 128 F CB -0.139 38.841 39.000 -0.032 0.000 0.991 128 F HN -0.098 nan 8.300 nan 0.000 0.474 129 L N -0.165 120.989 121.223 -0.115 0.000 2.109 129 L HA -0.105 4.243 4.340 0.013 0.000 0.207 129 L C 2.820 179.560 176.870 -0.217 0.000 1.086 129 L CA 0.967 55.662 54.840 -0.240 0.000 0.760 129 L CB -1.329 40.712 42.059 -0.030 0.000 0.910 129 L HN 0.211 nan 8.230 nan 0.000 0.437 130 A N -0.365 122.383 122.820 -0.119 0.000 1.892 130 A HA -0.262 4.065 4.320 0.013 0.000 0.218 130 A C 2.547 180.017 177.584 -0.189 0.000 1.188 130 A CA 2.473 54.438 52.037 -0.120 0.000 0.631 130 A CB -0.757 18.202 19.000 -0.068 0.000 0.822 130 A HN 0.369 nan 8.150 nan 0.000 0.447 131 S N -0.858 114.715 115.700 -0.211 0.000 2.368 131 S HA -0.096 4.382 4.470 0.013 0.000 0.224 131 S C 1.911 176.330 174.600 -0.302 0.000 1.029 131 S CA 1.273 59.343 58.200 -0.217 0.000 0.988 131 S CB -0.398 62.705 63.200 -0.161 0.000 0.838 131 S HN 0.353 nan 8.310 nan 0.000 0.462 132 V N 1.480 121.129 119.914 -0.442 0.000 2.332 132 V HA -0.166 3.962 4.120 0.013 0.000 0.248 132 V C 2.409 178.268 176.094 -0.392 0.000 1.055 132 V CA 1.831 63.869 62.300 -0.436 0.000 1.038 132 V CB -0.896 30.601 31.823 -0.543 0.000 0.651 132 V HN 0.409 nan 8.190 nan 0.000 0.450 133 S N -0.404 115.068 115.700 -0.380 0.000 2.370 133 S HA -0.216 4.261 4.470 0.013 0.000 0.226 133 S C 2.082 176.338 174.600 -0.572 0.000 1.033 133 S CA 2.018 59.907 58.200 -0.519 0.000 1.011 133 S CB -0.405 62.602 63.200 -0.321 0.000 0.852 133 S HN 0.710 nan 8.310 nan 0.000 0.457 134 T N 1.918 116.252 114.554 -0.366 0.000 2.595 134 T HA -0.098 4.260 4.350 0.013 0.000 0.264 134 T C 1.877 176.398 174.700 -0.298 0.000 1.058 134 T CA 1.433 63.356 62.100 -0.296 0.000 1.166 134 T CB -0.697 68.052 68.868 -0.199 0.000 0.863 134 T HN 0.156 nan 8.240 nan 0.000 0.415 135 V N 1.218 120.977 119.914 -0.257 0.000 2.527 135 V HA -0.149 3.979 4.120 0.013 0.000 0.255 135 V C 2.297 178.236 176.094 -0.259 0.000 1.081 135 V CA 1.489 63.660 62.300 -0.214 0.000 1.092 135 V CB -0.520 31.194 31.823 -0.182 0.000 0.673 135 V HN 0.430 nan 8.190 nan 0.000 0.470 136 L N -0.284 120.706 121.223 -0.388 0.000 2.341 136 L HA -0.026 4.321 4.340 0.013 0.000 0.214 136 L C 2.229 178.823 176.870 -0.459 0.000 1.115 136 L CA 1.625 56.201 54.840 -0.441 0.000 0.820 136 L CB -0.252 41.439 42.059 -0.614 0.000 0.944 136 L HN 0.569 nan 8.230 nan 0.000 0.452 137 T N -5.574 108.672 114.554 -0.514 0.000 3.044 137 T HA 0.022 4.379 4.350 0.013 0.000 0.260 137 T C 1.879 176.415 174.700 -0.273 0.000 1.019 137 T CA 0.417 62.255 62.100 -0.436 0.000 0.921 137 T CB 0.165 68.705 68.868 -0.546 0.000 1.053 137 T HN 0.263 nan 8.240 nan 0.000 0.533 138 S N 2.773 118.339 115.700 -0.223 0.000 2.372 138 S HA -0.176 4.302 4.470 0.013 0.000 0.227 138 S C 1.703 176.269 174.600 -0.057 0.000 1.044 138 S CA 1.085 59.208 58.200 -0.128 0.000 1.050 138 S CB -0.681 62.447 63.200 -0.119 0.000 0.901 138 S HN 0.487 nan 8.310 nan 0.000 0.447 139 K N -0.004 120.345 120.400 -0.085 0.000 2.630 139 K HA 0.207 4.535 4.320 0.013 0.000 0.204 139 K C 1.038 177.669 176.600 0.053 0.000 1.024 139 K CA -0.155 56.103 56.287 -0.047 0.000 1.157 139 K CB -0.297 32.112 32.500 -0.151 0.000 0.899 139 K HN 0.341 nan 8.250 nan 0.000 0.501 140 Y N 1.762 122.025 120.300 -0.061 0.000 2.040 140 Y HA -0.288 4.269 4.550 0.011 0.000 0.275 140 Y C 0.954 176.909 175.900 0.092 0.000 1.171 140 Y CA 1.570 59.680 58.100 0.017 0.000 1.123 140 Y CB 0.150 38.617 38.460 0.011 0.000 0.963 140 Y HN 0.186 nan 8.280 nan 0.000 0.493 141 R N 0.000 120.631 120.500 0.218 0.000 2.786 141 R HA 0.000 4.348 4.340 0.013 0.000 0.208 141 R CA 0.000 56.173 56.100 0.122 0.000 0.921 141 R CB 0.000 30.331 30.300 0.052 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535