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 3gqr_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY 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 0.000 176.091 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 3.647 124.873 121.223 0.005 0.000 2.477 2 L HA 0.407 4.747 4.340 -0.001 0.000 0.272 2 L C 1.061 177.927 176.870 -0.006 0.000 1.157 2 L CA 0.407 55.251 54.840 0.006 0.000 0.889 2 L CB 1.076 43.150 42.059 0.024 0.000 1.158 2 L HN 0.936 nan 8.230 nan 0.000 0.473 3 S N 2.494 118.187 115.700 -0.012 0.000 2.614 3 S HA 0.357 4.827 4.470 -0.001 0.000 0.265 3 S C 1.293 175.880 174.600 -0.022 0.000 1.303 3 S CA -0.236 57.954 58.200 -0.017 0.000 1.000 3 S CB 1.598 64.787 63.200 -0.019 0.000 0.935 3 S HN 0.685 nan 8.310 nan 0.000 0.551 4 A N 1.899 124.706 122.820 -0.022 0.000 1.958 4 A HA 0.003 4.322 4.320 -0.001 0.000 0.221 4 A C 2.357 179.922 177.584 -0.031 0.000 1.178 4 A CA 2.175 54.197 52.037 -0.026 0.000 0.642 4 A CB -1.675 17.312 19.000 -0.022 0.000 0.816 4 A HN 1.371 nan 8.150 nan 0.000 0.453 5 A N -0.328 122.474 122.820 -0.029 0.000 1.897 5 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 5 A C 1.754 179.314 177.584 -0.040 0.000 1.181 5 A CA 1.538 53.556 52.037 -0.032 0.000 0.620 5 A CB -0.525 18.459 19.000 -0.028 0.000 0.821 5 A HN 0.449 nan 8.150 nan 0.000 0.443 6 D N 0.299 120.676 120.400 -0.039 0.000 2.149 6 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 6 D C 1.833 178.087 176.300 -0.076 0.000 1.001 6 D CA 1.741 55.712 54.000 -0.048 0.000 0.849 6 D CB -0.255 40.527 40.800 -0.030 0.000 0.939 6 D HN 0.543 nan 8.370 nan 0.000 0.449 7 K N 0.400 120.757 120.400 -0.072 0.000 2.103 7 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 7 K C 2.348 178.889 176.600 -0.099 0.000 1.052 7 K CA 1.212 57.438 56.287 -0.102 0.000 0.945 7 K CB -0.020 32.434 32.500 -0.078 0.000 0.722 7 K HN 0.121 nan 8.250 nan 0.000 0.443 8 S N 0.833 116.493 115.700 -0.067 0.000 2.395 8 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 8 S C 1.665 176.238 174.600 -0.046 0.000 1.027 8 S CA 1.042 59.212 58.200 -0.051 0.000 0.965 8 S CB -0.439 62.739 63.200 -0.037 0.000 0.812 8 S HN 0.286 nan 8.310 nan 0.000 0.482 9 N N 1.174 119.844 118.700 -0.049 0.000 2.084 9 N HA -0.057 4.683 4.740 -0.001 0.000 0.190 9 N C 1.658 177.144 175.510 -0.040 0.000 1.030 9 N CA 1.407 54.434 53.050 -0.038 0.000 0.849 9 N CB -0.322 38.140 38.487 -0.042 0.000 1.012 9 N HN 0.212 nan 8.380 nan 0.000 0.423 10 V N 1.968 121.821 119.914 -0.102 0.000 2.244 10 V HA -0.204 3.915 4.120 -0.001 0.000 0.244 10 V C 2.197 178.237 176.094 -0.091 0.000 1.042 10 V CA 1.466 63.665 62.300 -0.168 0.000 1.006 10 V CB -0.454 31.097 31.823 -0.453 0.000 0.641 10 V HN 0.246 nan 8.190 nan 0.000 0.446 11 K N 0.432 120.760 120.400 -0.121 0.000 2.077 11 K HA -0.275 4.045 4.320 -0.001 0.000 0.213 11 K C 2.254 178.875 176.600 0.034 0.000 1.051 11 K CA 2.004 58.264 56.287 -0.045 0.000 0.929 11 K CB -0.759 31.704 32.500 -0.062 0.000 0.715 11 K HN 0.509 nan 8.250 nan 0.000 0.451 12 A N 0.853 123.684 122.820 0.018 0.000 1.898 12 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 12 A C 2.602 180.220 177.584 0.056 0.000 1.181 12 A CA 1.611 53.665 52.037 0.029 0.000 0.620 12 A CB -1.087 17.919 19.000 0.009 0.000 0.819 12 A HN 0.509 nan 8.150 nan 0.000 0.442 13 C N -1.590 117.761 119.300 0.084 0.000 2.432 13 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 13 C C 2.448 177.536 174.990 0.164 0.000 1.249 13 C CA 1.097 60.190 59.018 0.125 0.000 1.725 13 C CB -1.375 26.465 27.740 0.166 0.000 2.028 13 C HN 0.733 nan 8.230 nan 0.000 0.477 14 W N 0.926 122.242 121.300 0.026 0.000 2.363 14 W HA -0.006 4.653 4.660 -0.001 0.000 0.296 14 W C 2.312 178.854 176.519 0.038 0.000 1.212 14 W CA 1.493 58.870 57.345 0.054 0.000 1.260 14 W CB -0.785 28.681 29.460 0.010 0.000 1.131 14 W HN 0.557 nan 8.180 nan 0.000 0.530 15 G N 0.642 109.543 108.800 0.169 0.000 2.450 15 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 15 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 15 G C 1.550 176.450 174.900 -0.000 0.000 1.130 15 G CA 0.734 45.878 45.100 0.074 0.000 0.760 15 G HN 0.132 nan 8.290 nan 0.000 0.557 16 K N 0.123 120.506 120.400 -0.029 0.000 2.211 16 K HA 0.076 4.396 4.320 -0.001 0.000 0.203 16 K C 2.314 178.840 176.600 -0.124 0.000 1.050 16 K CA 0.455 56.678 56.287 -0.107 0.000 0.945 16 K CB -0.125 32.268 32.500 -0.179 0.000 0.732 16 K HN 0.410 nan 8.250 nan 0.000 0.451 17 I N 0.452 120.958 120.570 -0.107 0.000 2.233 17 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 17 I C 1.971 178.025 176.117 -0.104 0.000 1.093 17 I CA 1.141 62.388 61.300 -0.088 0.000 1.380 17 I CB -0.665 37.117 38.000 -0.363 0.000 1.067 17 I HN 0.330 nan 8.210 nan 0.000 0.413 18 G N 0.447 109.164 108.800 -0.138 0.000 3.099 18 G HA2 -0.470 3.490 3.960 -0.001 0.000 0.331 18 G HA3 -0.470 3.490 3.960 -0.001 0.000 0.331 18 G C 1.259 176.062 174.900 -0.160 0.000 1.216 18 G CA 0.830 45.866 45.100 -0.106 0.000 0.977 18 G HN 0.355 nan 8.290 nan 0.000 0.600 19 S N 0.081 115.625 115.700 -0.259 0.000 2.548 19 S HA 0.152 4.622 4.470 -0.001 0.000 0.215 19 S C 1.566 175.899 174.600 -0.445 0.000 0.976 19 S CA 0.947 58.955 58.200 -0.320 0.000 0.908 19 S CB -0.248 62.750 63.200 -0.337 0.000 0.781 19 S HN 0.601 nan 8.310 nan 0.000 0.519 20 H N 0.404 119.245 119.070 -0.382 0.000 2.539 20 H HA 0.324 4.880 4.556 -0.001 0.000 0.267 20 H C 2.117 176.946 175.328 -0.832 0.000 0.982 20 H CA 0.652 56.271 56.048 -0.714 0.000 1.146 20 H CB -0.061 29.034 29.762 -1.113 0.000 1.382 20 H HN 0.477 nan 8.280 nan 0.000 0.577 21 A N 0.894 123.478 122.820 -0.392 0.000 1.858 21 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 21 A C 2.785 180.323 177.584 -0.078 0.000 1.190 21 A CA 1.584 53.476 52.037 -0.243 0.000 0.617 21 A CB -1.109 17.846 19.000 -0.076 0.000 0.827 21 A HN 0.434 nan 8.150 nan 0.000 0.443 22 G N 0.430 109.197 108.800 -0.054 0.000 2.440 22 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 22 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 22 G C 1.429 176.332 174.900 0.005 0.000 1.154 22 G CA 1.266 46.365 45.100 -0.002 0.000 0.767 22 G HN 0.830 nan 8.290 nan 0.000 0.552 23 E N -0.988 119.186 120.200 -0.044 0.000 2.268 23 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 23 E C 1.843 178.531 176.600 0.147 0.000 0.995 23 E CA 0.699 57.111 56.400 0.019 0.000 0.836 23 E CB -0.318 29.379 29.700 -0.005 0.000 0.763 23 E HN 0.468 nan 8.360 nan 0.000 0.491 24 Y N 0.947 121.199 120.300 -0.081 0.000 2.420 24 Y HA 0.245 4.795 4.550 -0.001 0.000 0.292 24 Y C 2.561 178.439 175.900 -0.036 0.000 1.119 24 Y CA 0.562 58.602 58.100 -0.101 0.000 1.229 24 Y CB -0.710 37.653 38.460 -0.161 0.000 1.026 24 Y HN 0.216 nan 8.280 nan 0.000 0.554 25 G N -0.286 108.605 108.800 0.152 0.000 2.394 25 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.215 25 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.215 25 G C 1.948 176.883 174.900 0.058 0.000 1.165 25 G CA 0.945 46.103 45.100 0.097 0.000 0.784 25 G HN 0.390 nan 8.290 nan 0.000 0.535 26 A N 0.818 123.682 122.820 0.073 0.000 1.902 26 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 26 A C 2.152 179.769 177.584 0.055 0.000 1.181 26 A CA 2.069 54.148 52.037 0.069 0.000 0.623 26 A CB -0.485 18.559 19.000 0.073 0.000 0.818 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.226 120.019 120.200 0.074 0.000 2.106 27 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 27 E C 2.106 178.704 176.600 -0.004 0.000 0.984 27 E CA 0.933 57.371 56.400 0.062 0.000 0.806 27 E CB -0.243 29.517 29.700 0.099 0.000 0.750 27 E HN 0.528 nan 8.360 nan 0.000 0.458 28 A N 1.148 123.953 122.820 -0.026 0.000 1.902 28 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 28 A C 2.200 179.690 177.584 -0.158 0.000 1.181 28 A CA 0.968 52.956 52.037 -0.081 0.000 0.623 28 A CB -0.646 18.308 19.000 -0.078 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 L N -0.854 120.248 121.223 -0.203 0.000 2.012 29 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 29 L C 2.748 179.298 176.870 -0.532 0.000 1.073 29 L CA 1.944 56.493 54.840 -0.485 0.000 0.748 29 L CB -0.463 41.388 42.059 -0.347 0.000 0.891 29 L HN 0.544 nan 8.230 nan 0.000 0.431 30 E N 0.032 120.152 120.200 -0.134 0.000 2.051 30 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 30 E C 2.355 178.960 176.600 0.008 0.000 0.991 30 E CA 1.181 57.609 56.400 0.046 0.000 0.799 30 E CB 0.092 29.868 29.700 0.127 0.000 0.748 30 E HN 0.385 nan 8.360 nan 0.000 0.449 31 R N -0.388 120.088 120.500 -0.039 0.000 2.096 31 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 31 R C 2.429 178.728 176.300 -0.000 0.000 1.127 31 R CA 1.755 57.836 56.100 -0.031 0.000 0.968 31 R CB -0.331 29.942 30.300 -0.045 0.000 0.861 31 R HN 0.163 nan 8.270 nan 0.000 0.440 32 T N 0.743 115.261 114.554 -0.061 0.000 2.777 32 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 32 T C 1.392 176.151 174.700 0.098 0.000 1.040 32 T CA 1.200 63.324 62.100 0.039 0.000 1.141 32 T CB -0.202 68.561 68.868 -0.175 0.000 0.868 32 T HN 0.066 nan 8.240 nan 0.000 0.444 33 F N 0.711 120.700 119.950 0.065 0.000 2.234 33 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 33 F C 2.740 178.539 175.800 -0.002 0.000 1.087 33 F CA -0.696 57.322 58.000 0.030 0.000 1.340 33 F CB -1.383 37.605 39.000 -0.021 0.000 1.031 33 F HN 0.257 nan 8.300 nan 0.000 0.500 34 C N -0.835 118.546 119.300 0.136 0.000 2.466 34 C HA -0.058 4.401 4.460 -0.001 0.000 0.278 34 C C 2.901 177.826 174.990 -0.109 0.000 1.288 34 C CA 1.529 60.558 59.018 0.018 0.000 1.722 34 C CB -1.157 26.581 27.740 -0.004 0.000 2.017 34 C HN 0.375 nan 8.230 nan 0.000 0.488 35 S N -0.758 114.807 115.700 -0.226 0.000 2.470 35 S HA 0.279 4.749 4.470 -0.001 0.000 0.222 35 S C 0.068 174.093 174.600 -0.958 0.000 1.024 35 S CA 0.383 58.206 58.200 -0.627 0.000 0.931 35 S CB -0.056 62.647 63.200 -0.829 0.000 0.791 35 S HN 0.584 nan 8.310 nan 0.000 0.513 36 F N 1.008 120.879 119.950 -0.132 0.000 2.686 36 F HA 0.409 4.936 4.527 -0.001 0.000 0.365 36 F C -2.488 173.294 175.800 -0.030 0.000 1.196 36 F CA -2.226 55.628 58.000 -0.243 0.000 1.198 36 F CB 1.238 39.904 39.000 -0.556 0.000 1.454 36 F HN -0.073 nan 8.300 nan 0.000 0.539 37 P HA -0.100 nan 4.420 nan 0.000 0.226 37 P C 1.765 179.155 177.300 0.149 0.000 1.153 37 P CA 1.192 64.360 63.100 0.113 0.000 0.777 37 P CB -0.010 31.711 31.700 0.036 0.000 0.794 38 T N -3.644 111.010 114.554 0.166 0.000 3.007 38 T HA -0.124 4.226 4.350 -0.001 0.000 0.270 38 T C 1.663 176.525 174.700 0.270 0.000 1.107 38 T CA 1.731 63.937 62.100 0.177 0.000 1.118 38 T CB -1.689 67.292 68.868 0.188 0.000 0.889 38 T HN 0.200 nan 8.240 nan 0.000 0.506 39 T N 0.221 115.004 114.554 0.381 0.000 2.962 39 T HA 0.028 4.378 4.350 -0.001 0.000 0.270 39 T C 1.787 176.829 174.700 0.569 0.000 1.088 39 T CA 0.629 63.041 62.100 0.521 0.000 1.127 39 T CB -0.449 68.727 68.868 0.513 0.000 0.883 39 T HN 0.470 nan 8.240 nan 0.000 0.493 40 K N 1.376 121.981 120.400 0.342 0.000 2.283 40 K HA -0.065 4.254 4.320 -0.001 0.000 0.202 40 K C 2.645 179.268 176.600 0.039 0.000 1.048 40 K CA 1.548 57.877 56.287 0.070 0.000 0.948 40 K CB -0.587 31.847 32.500 -0.111 0.000 0.742 40 K HN 0.694 nan 8.250 nan 0.000 0.458 41 T N -0.978 113.574 114.554 -0.003 0.000 2.803 41 T HA -0.208 4.142 4.350 -0.001 0.000 0.269 41 T C 1.691 176.179 174.700 -0.354 0.000 1.052 41 T CA 1.132 63.104 62.100 -0.213 0.000 1.136 41 T CB -0.506 68.164 68.868 -0.330 0.000 0.864 41 T HN 0.212 nan 8.240 nan 0.000 0.467 42 Y N 0.439 120.665 120.300 -0.123 0.000 2.516 42 Y HA 0.322 4.872 4.550 -0.000 0.000 0.291 42 Y C 0.732 176.236 175.900 -0.660 0.000 1.131 42 Y CA -0.320 57.561 58.100 -0.365 0.000 1.281 42 Y CB -0.273 37.928 38.460 -0.430 0.000 1.013 42 Y HN 0.242 nan 8.280 nan 0.000 0.554 43 F N -0.273 119.561 119.950 -0.193 0.000 2.701 43 F HA 0.342 4.868 4.527 -0.001 0.000 0.315 43 F C -1.849 173.812 175.800 -0.232 0.000 1.277 43 F CA -2.427 55.365 58.000 -0.346 0.000 1.180 43 F CB 0.346 38.914 39.000 -0.720 0.000 1.273 43 F HN -0.077 nan 8.300 nan 0.000 0.532 44 P HA -0.169 nan 4.420 nan 0.000 0.218 44 P C 0.763 177.937 177.300 -0.210 0.000 1.148 44 P CA 1.644 64.534 63.100 -0.351 0.000 0.822 44 P CB 0.080 31.340 31.700 -0.734 0.000 0.784 45 H N -3.089 116.084 119.070 0.172 0.000 2.486 45 H HA 0.292 4.848 4.556 -0.001 0.000 0.284 45 H C -0.039 175.402 175.328 0.188 0.000 1.103 45 H CA -0.613 55.519 56.048 0.140 0.000 1.089 45 H CB -0.672 29.151 29.762 0.103 0.000 1.603 45 H HN 0.191 nan 8.280 nan 0.000 0.557 46 F N 1.824 121.813 119.950 0.064 0.000 2.404 46 F HA 0.107 4.634 4.527 -0.001 0.000 0.339 46 F C 0.829 176.615 175.800 -0.024 0.000 1.105 46 F CA -1.017 56.998 58.000 0.026 0.000 1.087 46 F CB 1.251 40.242 39.000 -0.014 0.000 1.143 46 F HN -0.025 nan 8.300 nan 0.000 0.491 47 D N 5.020 125.436 120.400 0.026 0.000 2.344 47 D HA 0.071 4.711 4.640 -0.001 0.000 0.253 47 D C 0.280 176.612 176.300 0.053 0.000 1.255 47 D CA 0.310 54.320 54.000 0.017 0.000 0.894 47 D CB 0.513 41.295 40.800 -0.029 0.000 1.067 47 D HN 0.519 nan 8.370 nan 0.000 0.492 48 L N 2.770 124.006 121.223 0.021 0.000 2.653 48 L HA 0.079 4.418 4.340 -0.001 0.000 0.231 48 L C 1.042 177.932 176.870 0.032 0.000 1.153 48 L CA -0.331 54.498 54.840 -0.018 0.000 0.933 48 L CB -0.381 41.557 42.059 -0.202 0.000 1.175 48 L HN 0.307 nan 8.230 nan 0.000 0.473 49 S N -1.738 113.984 115.700 0.037 0.000 2.573 49 S HA -0.014 4.456 4.470 -0.001 0.000 0.277 49 S C 0.093 174.744 174.600 0.085 0.000 1.346 49 S CA -0.498 57.737 58.200 0.059 0.000 1.034 49 S CB 0.432 63.656 63.200 0.040 0.000 0.879 49 S HN 0.335 nan 8.310 nan 0.000 0.528 50 H N 1.133 120.224 119.070 0.035 0.000 3.107 50 H HA 0.379 4.935 4.556 -0.001 0.000 0.301 50 H C 1.525 176.875 175.328 0.036 0.000 0.981 50 H CA 1.435 57.507 56.048 0.039 0.000 1.443 50 H CB -0.403 29.376 29.762 0.028 0.000 1.479 50 H HN 1.205 nan 8.280 nan 0.000 0.564 51 G N 3.270 111.766 108.800 -0.507 0.000 2.157 51 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.239 51 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.239 51 G C 0.430 175.241 174.900 -0.148 0.000 0.982 51 G CA 0.373 45.232 45.100 -0.402 0.000 0.650 51 G HN 1.091 nan 8.290 nan 0.000 0.527 52 S N 0.034 115.688 115.700 -0.075 0.000 2.568 52 S HA 0.592 5.062 4.470 -0.001 0.000 0.282 52 S C 1.798 176.385 174.600 -0.021 0.000 1.338 52 S CA 0.643 58.824 58.200 -0.031 0.000 1.045 52 S CB 1.573 64.772 63.200 -0.001 0.000 0.873 52 S HN 1.769 nan 8.310 nan 0.000 0.516 53 A N 2.622 125.425 122.820 -0.028 0.000 2.067 53 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 53 A C 2.261 179.845 177.584 -0.001 0.000 1.158 53 A CA 1.278 53.304 52.037 -0.017 0.000 0.661 53 A CB -0.691 18.293 19.000 -0.027 0.000 0.801 53 A HN 0.945 nan 8.150 nan 0.000 0.452 54 Q N -0.805 118.976 119.800 -0.033 0.000 2.245 54 Q HA -0.035 4.305 4.340 -0.001 0.000 0.201 54 Q C 1.898 178.044 176.000 0.243 0.000 0.955 54 Q CA 1.223 56.991 55.803 -0.059 0.000 0.870 54 Q CB -0.014 28.451 28.738 -0.454 0.000 0.945 54 Q HN 0.507 nan 8.270 nan 0.000 0.461 55 V N 0.825 120.877 119.914 0.231 0.000 2.591 55 V HA -0.204 3.916 4.120 -0.001 0.000 0.249 55 V C 2.161 178.372 176.094 0.196 0.000 1.053 55 V CA 1.547 64.012 62.300 0.275 0.000 1.068 55 V CB -0.342 31.610 31.823 0.216 0.000 0.689 55 V HN 0.294 nan 8.190 nan 0.000 0.462 56 K N 1.057 121.529 120.400 0.120 0.000 2.009 56 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 56 K C 2.149 178.813 176.600 0.106 0.000 1.049 56 K CA 1.876 58.212 56.287 0.083 0.000 0.929 56 K CB -0.393 32.129 32.500 0.037 0.000 0.714 56 K HN 0.380 nan 8.250 nan 0.000 0.440 57 A N 0.134 123.029 122.820 0.126 0.000 1.930 57 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 57 A C 1.965 179.664 177.584 0.192 0.000 1.175 57 A CA 1.817 53.934 52.037 0.133 0.000 0.627 57 A CB -0.844 18.224 19.000 0.113 0.000 0.815 57 A HN 0.603 nan 8.150 nan 0.000 0.443 58 H N -0.555 118.639 119.070 0.207 0.000 2.363 58 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 58 H C 2.210 177.623 175.328 0.142 0.000 1.074 58 H CA 1.678 57.862 56.048 0.227 0.000 1.354 58 H CB -0.386 29.558 29.762 0.303 0.000 1.397 58 H HN 0.368 nan 8.280 nan 0.000 0.516 59 G N -0.054 108.841 108.800 0.158 0.000 2.422 59 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 59 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 59 G C 1.574 176.504 174.900 0.051 0.000 1.146 59 G CA 0.520 45.669 45.100 0.082 0.000 0.769 59 G HN 0.355 nan 8.290 nan 0.000 0.547 60 Q N 0.257 120.088 119.800 0.052 0.000 2.096 60 Q HA -0.076 4.263 4.340 -0.001 0.000 0.204 60 Q C 2.591 178.610 176.000 0.032 0.000 0.982 60 Q CA 1.353 57.182 55.803 0.044 0.000 0.850 60 Q CB -0.190 28.573 28.738 0.041 0.000 0.901 60 Q HN 0.459 nan 8.270 nan 0.000 0.422 61 K N -0.424 119.967 120.400 -0.016 0.000 2.097 61 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 61 K C 2.142 178.710 176.600 -0.053 0.000 1.050 61 K CA 0.828 57.086 56.287 -0.048 0.000 0.938 61 K CB 0.048 32.486 32.500 -0.104 0.000 0.718 61 K HN -0.031 nan 8.250 nan 0.000 0.442 62 V N 1.081 120.938 119.914 -0.095 0.000 2.295 62 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 62 V C 2.255 178.401 176.094 0.087 0.000 1.049 62 V CA 2.093 64.382 62.300 -0.018 0.000 1.024 62 V CB -0.606 31.208 31.823 -0.015 0.000 0.648 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.285 122.619 122.820 0.139 0.000 1.902 63 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 63 A C 2.005 179.754 177.584 0.275 0.000 1.181 63 A CA 1.987 54.195 52.037 0.286 0.000 0.623 63 A CB -0.629 18.521 19.000 0.250 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.443 64 D N 0.136 120.634 120.400 0.163 0.000 2.104 64 D HA -0.088 4.551 4.640 -0.001 0.000 0.194 64 D C 2.212 178.582 176.300 0.117 0.000 0.994 64 D CA 1.655 55.737 54.000 0.137 0.000 0.830 64 D CB -0.449 40.402 40.800 0.085 0.000 0.959 64 D HN 0.416 nan 8.370 nan 0.000 0.452 65 A N 0.240 123.113 122.820 0.088 0.000 2.019 65 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 65 A C 2.342 179.961 177.584 0.058 0.000 1.164 65 A CA 0.788 52.862 52.037 0.062 0.000 0.644 65 A CB -0.523 18.507 19.000 0.050 0.000 0.805 65 A HN 0.220 nan 8.150 nan 0.000 0.449 66 L N -1.183 120.090 121.223 0.083 0.000 2.209 66 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 66 L C 2.616 179.378 176.870 -0.181 0.000 1.094 66 L CA 1.379 56.224 54.840 0.009 0.000 0.790 66 L CB -0.535 41.562 42.059 0.064 0.000 0.932 66 L HN 0.321 nan 8.230 nan 0.000 0.447 67 T N -1.268 113.286 114.554 -0.000 0.000 2.777 67 T HA -0.240 4.110 4.350 -0.001 0.000 0.266 67 T C 1.778 176.491 174.700 0.021 0.000 1.040 67 T CA 1.185 63.288 62.100 0.005 0.000 1.141 67 T CB -0.095 68.965 68.868 0.319 0.000 0.868 67 T HN 0.150 nan 8.240 nan 0.000 0.444 68 Q N 1.298 121.146 119.800 0.079 0.000 2.084 68 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 68 Q C 2.381 178.478 176.000 0.162 0.000 0.978 68 Q CA 1.732 57.612 55.803 0.128 0.000 0.844 68 Q CB -0.722 28.053 28.738 0.061 0.000 0.898 68 Q HN 0.513 nan 8.270 nan 0.000 0.426 69 A N -0.557 122.329 122.820 0.110 0.000 1.865 69 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 69 A C 2.284 179.992 177.584 0.206 0.000 1.191 69 A CA 1.798 53.950 52.037 0.192 0.000 0.623 69 A CB -1.127 17.992 19.000 0.198 0.000 0.826 69 A HN 0.274 nan 8.150 nan 0.000 0.444 70 V N -0.286 119.619 119.914 -0.014 0.000 2.317 70 V HA -0.312 3.808 4.120 -0.001 0.000 0.251 70 V C 2.749 178.745 176.094 -0.162 0.000 1.065 70 V CA 2.152 64.240 62.300 -0.354 0.000 1.049 70 V CB -1.054 30.430 31.823 -0.564 0.000 0.651 70 V HN 0.639 nan 8.190 nan 0.000 0.450 71 A N -2.559 120.230 122.820 -0.052 0.000 2.278 71 A HA 0.028 4.348 4.320 -0.001 0.000 0.212 71 A C 1.126 178.543 177.584 -0.279 0.000 1.213 71 A CA 0.367 52.342 52.037 -0.103 0.000 0.840 71 A CB -0.356 18.618 19.000 -0.043 0.000 0.866 71 A HN 0.724 nan 8.150 nan 0.000 0.489 72 H N -1.666 117.398 119.070 -0.010 0.000 2.907 72 H HA 0.243 4.799 4.556 -0.000 0.000 0.233 72 H C 0.709 176.051 175.328 0.023 0.000 1.285 72 H CA -0.137 55.916 56.048 0.008 0.000 0.981 72 H CB 0.188 29.959 29.762 0.016 0.000 2.255 72 H HN 0.424 nan 8.280 nan 0.000 0.601 73 M N -0.202 119.437 119.600 0.065 0.000 2.319 73 M HA -0.083 4.397 4.480 -0.001 0.000 0.265 73 M C 1.151 177.482 176.300 0.053 0.000 1.068 73 M CA 1.265 56.613 55.300 0.079 0.000 1.118 73 M CB 0.224 32.834 32.600 0.016 0.000 1.395 73 M HN 0.106 nan 8.290 nan 0.000 0.435 74 D N 0.106 120.521 120.400 0.025 0.000 2.348 74 D HA -0.052 4.587 4.640 -0.001 0.000 0.216 74 D C -0.094 176.225 176.300 0.032 0.000 0.970 74 D CA 1.069 55.079 54.000 0.018 0.000 0.889 74 D CB 0.078 40.878 40.800 -0.001 0.000 0.912 74 D HN 0.224 nan 8.370 nan 0.000 0.524 75 D N -0.316 120.118 120.400 0.057 0.000 2.527 75 D HA 0.126 4.766 4.640 -0.001 0.000 0.242 75 D C 1.021 177.359 176.300 0.063 0.000 1.285 75 D CA -0.225 53.807 54.000 0.054 0.000 0.886 75 D CB 0.237 41.070 40.800 0.055 0.000 1.402 75 D HN -0.133 nan 8.370 nan 0.000 0.528 76 L N 1.961 123.210 121.223 0.044 0.000 2.072 76 L HA 0.075 4.415 4.340 -0.001 0.000 0.205 76 L C -0.665 176.202 176.870 -0.005 0.000 1.079 76 L CA 0.848 55.704 54.840 0.026 0.000 0.752 76 L CB -1.054 41.009 42.059 0.006 0.000 0.906 76 L HN 0.273 nan 8.230 nan 0.000 0.436 77 P HA -0.133 nan 4.420 nan 0.000 0.216 77 P C 1.533 178.830 177.300 -0.005 0.000 1.150 77 P CA 1.443 64.533 63.100 -0.016 0.000 0.837 77 P CB -0.034 31.659 31.700 -0.013 0.000 0.786 78 T N -1.009 113.548 114.554 0.004 0.000 2.809 78 T HA -0.005 4.344 4.350 -0.001 0.000 0.260 78 T C 1.885 176.575 174.700 -0.016 0.000 1.039 78 T CA 1.350 63.452 62.100 0.004 0.000 1.141 78 T CB -0.872 68.006 68.868 0.016 0.000 0.869 78 T HN 0.009 nan 8.240 nan 0.000 0.437 79 A N 2.352 125.156 122.820 -0.027 0.000 1.845 79 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 79 A C 2.123 179.666 177.584 -0.068 0.000 1.195 79 A CA 1.422 53.402 52.037 -0.095 0.000 0.616 79 A CB -0.577 18.360 19.000 -0.105 0.000 0.832 79 A HN 0.329 nan 8.150 nan 0.000 0.443 80 M N 1.284 120.862 119.600 -0.037 0.000 2.686 80 M HA -0.037 4.442 4.480 -0.001 0.000 0.246 80 M C 2.107 178.404 176.300 -0.005 0.000 1.096 80 M CA 1.264 56.549 55.300 -0.025 0.000 1.076 80 M CB -1.428 31.148 32.600 -0.040 0.000 1.504 80 M HN 0.706 nan 8.290 nan 0.000 0.524 81 S N 1.122 116.821 115.700 -0.003 0.000 2.383 81 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 81 S C 2.078 176.703 174.600 0.041 0.000 1.030 81 S CA 1.375 59.585 58.200 0.017 0.000 1.002 81 S CB -0.343 62.868 63.200 0.019 0.000 0.829 81 S HN 0.483 nan 8.310 nan 0.000 0.467 82 A N 1.599 124.441 122.820 0.037 0.000 1.933 82 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 82 A C 2.371 180.002 177.584 0.079 0.000 1.175 82 A CA 1.345 53.414 52.037 0.053 0.000 0.628 82 A CB -0.732 18.291 19.000 0.038 0.000 0.814 82 A HN 0.582 nan 8.150 nan 0.000 0.444 83 L N -1.034 120.243 121.223 0.090 0.000 2.156 83 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 83 L C 2.868 179.870 176.870 0.220 0.000 1.095 83 L CA 1.286 56.230 54.840 0.174 0.000 0.770 83 L CB -0.342 41.812 42.059 0.157 0.000 0.914 83 L HN 0.506 nan 8.230 nan 0.000 0.439 84 S N -0.159 115.598 115.700 0.095 0.000 2.368 84 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 84 S C 1.567 176.206 174.600 0.064 0.000 1.030 84 S CA 1.550 59.775 58.200 0.042 0.000 0.999 84 S CB -0.118 63.076 63.200 -0.011 0.000 0.844 84 S HN 0.388 nan 8.310 nan 0.000 0.459 85 D N 0.982 121.445 120.400 0.103 0.000 2.097 85 D HA -0.077 4.563 4.640 -0.001 0.000 0.195 85 D C 1.906 178.293 176.300 0.145 0.000 0.989 85 D CA 0.968 55.064 54.000 0.160 0.000 0.827 85 D CB -0.560 40.328 40.800 0.146 0.000 0.966 85 D HN 0.368 nan 8.370 nan 0.000 0.456 86 L N 0.616 121.899 121.223 0.099 0.000 1.976 86 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 86 L C 1.787 178.631 176.870 -0.044 0.000 1.071 86 L CA 2.004 56.850 54.840 0.010 0.000 0.746 86 L CB -0.873 41.149 42.059 -0.062 0.000 0.890 86 L HN 0.065 nan 8.230 nan 0.000 0.432 87 H N -0.702 118.393 119.070 0.043 0.000 2.547 87 H HA 0.237 4.792 4.556 -0.001 0.000 0.272 87 H C 1.951 177.268 175.328 -0.019 0.000 0.989 87 H CA 0.730 56.803 56.048 0.042 0.000 1.214 87 H CB -0.256 29.590 29.762 0.140 0.000 1.389 87 H HN 0.509 nan 8.280 nan 0.000 0.577 88 A N 0.134 122.966 122.820 0.018 0.000 1.835 88 A HA -0.084 4.235 4.320 -0.001 0.000 0.213 88 A C 1.286 178.687 177.584 -0.304 0.000 1.210 88 A CA 1.298 53.187 52.037 -0.246 0.000 0.605 88 A CB -0.398 18.331 19.000 -0.453 0.000 0.860 88 A HN 0.381 nan 8.150 nan 0.000 0.447 89 Y N -1.184 119.158 120.300 0.069 0.000 2.609 89 Y HA 0.206 4.756 4.550 -0.001 0.000 0.281 89 Y C 2.136 178.064 175.900 0.047 0.000 1.132 89 Y CA 0.603 58.738 58.100 0.058 0.000 1.264 89 Y CB -0.089 38.398 38.460 0.045 0.000 1.325 89 Y HN 0.257 nan 8.280 nan 0.000 0.514 90 K N 1.149 121.665 120.400 0.192 0.000 1.963 90 K HA -0.120 4.200 4.320 -0.001 0.000 0.216 90 K C 1.631 178.275 176.600 0.073 0.000 1.045 90 K CA 1.941 58.292 56.287 0.108 0.000 0.954 90 K CB -0.515 32.026 32.500 0.068 0.000 0.732 90 K HN 0.237 nan 8.250 nan 0.000 0.442 91 L N 0.343 121.589 121.223 0.038 0.000 2.179 91 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 91 L C 0.703 177.635 176.870 0.102 0.000 1.096 91 L CA 0.383 55.246 54.840 0.038 0.000 0.779 91 L CB -0.323 41.701 42.059 -0.058 0.000 0.922 91 L HN 0.268 nan 8.230 nan 0.000 0.443 92 R N 0.408 120.962 120.500 0.090 0.000 3.225 92 R HA -0.149 4.191 4.340 -0.001 0.000 0.245 92 R C -0.432 175.945 176.300 0.127 0.000 0.928 92 R CA -0.187 55.972 56.100 0.099 0.000 0.632 92 R CB -1.990 28.372 30.300 0.104 0.000 1.038 92 R HN 0.099 nan 8.270 nan 0.000 0.461 93 V N 1.144 121.080 119.914 0.036 0.000 2.617 93 V HA -0.082 4.038 4.120 -0.001 0.000 0.304 93 V C 1.250 177.363 176.094 0.032 0.000 1.040 93 V CA 0.407 62.573 62.300 -0.223 0.000 1.149 93 V CB 0.765 32.343 31.823 -0.409 0.000 0.914 93 V HN 0.268 nan 8.190 nan 0.000 0.487 94 D N 6.524 126.934 120.400 0.016 0.000 2.348 94 D HA 0.120 4.760 4.640 -0.001 0.000 0.253 94 D C -1.565 174.781 176.300 0.078 0.000 1.161 94 D CA -1.598 52.447 54.000 0.075 0.000 0.876 94 D CB 1.988 42.855 40.800 0.112 0.000 1.160 94 D HN 0.239 nan 8.370 nan 0.000 0.459 95 P HA -0.226 nan 4.420 nan 0.000 0.218 95 P C 1.594 178.868 177.300 -0.043 0.000 1.150 95 P CA 1.288 64.395 63.100 0.010 0.000 0.841 95 P CB 0.042 31.661 31.700 -0.135 0.000 0.784 96 V N -2.588 117.218 119.914 -0.179 0.000 2.392 96 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 96 V C 1.937 177.512 176.094 -0.865 0.000 1.059 96 V CA 2.068 64.082 62.300 -0.478 0.000 1.051 96 V CB -1.494 30.079 31.823 -0.418 0.000 0.658 96 V HN 0.095 nan 8.190 nan 0.000 0.455 97 N N 0.493 118.894 118.700 -0.497 0.000 2.166 97 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 97 N C 1.706 176.957 175.510 -0.431 0.000 1.019 97 N CA 2.104 54.892 53.050 -0.436 0.000 0.856 97 N CB -0.445 37.864 38.487 -0.298 0.000 0.993 97 N HN 0.626 nan 8.380 nan 0.000 0.426 98 F N 1.883 121.632 119.950 -0.336 0.000 2.134 98 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 98 F C 2.407 178.056 175.800 -0.252 0.000 1.097 98 F CA 1.019 58.861 58.000 -0.264 0.000 1.264 98 F CB -0.152 38.696 39.000 -0.254 0.000 1.001 98 F HN -0.071 nan 8.300 nan 0.000 0.479 99 K N -0.430 119.872 120.400 -0.164 0.000 2.063 99 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 99 K C 1.914 178.432 176.600 -0.138 0.000 1.048 99 K CA 1.483 57.658 56.287 -0.186 0.000 0.928 99 K CB -0.434 31.879 32.500 -0.313 0.000 0.713 99 K HN 0.142 nan 8.250 nan 0.000 0.442 100 F N 0.868 120.606 119.950 -0.352 0.000 2.102 100 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 100 F C 2.229 177.859 175.800 -0.284 0.000 1.105 100 F CA 0.609 58.194 58.000 -0.692 0.000 1.239 100 F CB -1.085 37.347 39.000 -0.946 0.000 0.991 100 F HN -0.017 nan 8.300 nan 0.000 0.474 101 L N -0.324 120.879 121.223 -0.034 0.000 2.027 101 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 101 L C 2.366 179.177 176.870 -0.098 0.000 1.074 101 L CA 1.761 56.552 54.840 -0.080 0.000 0.745 101 L CB -1.167 40.792 42.059 -0.166 0.000 0.898 101 L HN -0.019 nan 8.230 nan 0.000 0.433 102 S N -1.236 114.416 115.700 -0.081 0.000 2.370 102 S HA -0.283 4.187 4.470 -0.001 0.000 0.226 102 S C 1.920 176.566 174.600 0.077 0.000 1.033 102 S CA 1.509 59.657 58.200 -0.087 0.000 1.011 102 S CB -0.657 62.587 63.200 0.073 0.000 0.852 102 S HN 0.796 nan 8.310 nan 0.000 0.457 103 H N 0.590 119.700 119.070 0.067 0.000 2.293 103 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 103 H C 2.112 177.504 175.328 0.107 0.000 1.082 103 H CA 1.952 58.081 56.048 0.136 0.000 1.308 103 H CB -0.784 29.067 29.762 0.149 0.000 1.375 103 H HN 0.367 nan 8.280 nan 0.000 0.495 104 C N 0.387 119.661 119.300 -0.042 0.000 2.419 104 C HA -0.033 4.426 4.460 -0.001 0.000 0.281 104 C C 2.946 177.850 174.990 -0.143 0.000 1.336 104 C CA 0.659 59.615 59.018 -0.104 0.000 1.770 104 C CB -1.195 26.574 27.740 0.049 0.000 1.929 104 C HN 0.571 nan 8.230 nan 0.000 0.509 105 L N -0.346 120.793 121.223 -0.140 0.000 2.093 105 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 105 L C 2.493 179.361 176.870 -0.004 0.000 1.085 105 L CA 0.962 55.714 54.840 -0.147 0.000 0.755 105 L CB -0.442 41.331 42.059 -0.476 0.000 0.904 105 L HN 0.260 nan 8.230 nan 0.000 0.435 106 L N -0.950 120.307 121.223 0.056 0.000 2.093 106 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 106 L C 2.353 179.034 176.870 -0.315 0.000 1.085 106 L CA 1.406 56.306 54.840 0.099 0.000 0.755 106 L CB -0.656 41.538 42.059 0.225 0.000 0.904 106 L HN -0.016 nan 8.230 nan 0.000 0.435 107 V N -1.203 118.503 119.914 -0.346 0.000 2.427 107 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 107 V C 2.388 178.247 176.094 -0.390 0.000 1.051 107 V CA 1.922 63.982 62.300 -0.401 0.000 1.048 107 V CB -0.713 30.894 31.823 -0.360 0.000 0.666 107 V HN 0.455 nan 8.190 nan 0.000 0.456 108 T N 0.795 115.168 114.554 -0.301 0.000 2.701 108 T HA -0.094 4.256 4.350 -0.001 0.000 0.263 108 T C 1.891 176.359 174.700 -0.387 0.000 1.040 108 T CA 1.555 63.483 62.100 -0.286 0.000 1.147 108 T CB -0.313 68.446 68.868 -0.182 0.000 0.865 108 T HN 0.312 nan 8.240 nan 0.000 0.426 109 L N 0.986 122.006 121.223 -0.338 0.000 2.079 109 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 109 L C 3.056 179.642 176.870 -0.473 0.000 1.081 109 L CA 1.236 55.888 54.840 -0.315 0.000 0.752 109 L CB -0.820 41.243 42.059 0.008 0.000 0.896 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 A N -0.753 121.558 122.820 -0.848 0.000 1.930 110 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 110 A C 2.354 179.617 177.584 -0.535 0.000 1.175 110 A CA 1.672 53.118 52.037 -0.985 0.000 0.627 110 A CB -1.088 17.102 19.000 -1.349 0.000 0.815 110 A HN 0.538 nan 8.150 nan 0.000 0.443 111 C N -1.283 117.692 119.300 -0.543 0.000 2.432 111 C HA -0.024 4.436 4.460 -0.001 0.000 0.282 111 C C 2.350 176.928 174.990 -0.686 0.000 1.388 111 C CA 0.920 59.598 59.018 -0.567 0.000 1.777 111 C CB -1.417 25.934 27.740 -0.649 0.000 1.882 111 C HN 0.641 nan 8.230 nan 0.000 0.520 112 H N -2.318 116.430 119.070 -0.536 0.000 2.545 112 H HA 0.145 4.700 4.556 -0.001 0.000 0.283 112 H C 0.179 175.094 175.328 -0.688 0.000 0.997 112 H CA 0.802 56.429 56.048 -0.703 0.000 1.269 112 H CB 0.234 29.329 29.762 -1.112 0.000 1.451 112 H HN 0.472 nan 8.280 nan 0.000 0.508 113 H N 0.839 119.872 119.070 -0.061 0.000 2.439 113 H HA 0.163 4.719 4.556 -0.000 0.000 0.228 113 H C -1.863 173.486 175.328 0.036 0.000 1.423 113 H CA -1.839 54.213 56.048 0.007 0.000 1.386 113 H CB 1.204 30.998 29.762 0.054 0.000 1.641 113 H HN 0.255 nan 8.280 nan 0.000 0.508 114 P HA -0.073 nan 4.420 nan 0.000 0.219 114 P C 1.362 178.752 177.300 0.151 0.000 1.150 114 P CA 0.963 64.126 63.100 0.105 0.000 0.814 114 P CB 0.416 32.133 31.700 0.029 0.000 0.787 115 A N -0.435 122.458 122.820 0.122 0.000 2.119 115 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 115 A C 2.088 179.733 177.584 0.101 0.000 1.152 115 A CA 1.132 53.227 52.037 0.095 0.000 0.708 115 A CB -0.692 18.349 19.000 0.069 0.000 0.805 115 A HN 0.039 nan 8.150 nan 0.000 0.460 116 E N -1.328 118.956 120.200 0.141 0.000 2.216 116 E HA 0.141 4.491 4.350 -0.001 0.000 0.192 116 E C 0.194 176.904 176.600 0.185 0.000 0.973 116 E CA 0.060 56.542 56.400 0.136 0.000 0.851 116 E CB -0.156 29.628 29.700 0.141 0.000 0.804 116 E HN 0.469 nan 8.360 nan 0.000 0.477 117 F N 2.586 122.572 119.950 0.060 0.000 2.668 117 F HA 0.088 4.615 4.527 -0.001 0.000 0.365 117 F C 0.247 176.084 175.800 0.062 0.000 1.165 117 F CA -0.252 57.780 58.000 0.052 0.000 1.344 117 F CB -0.860 38.150 39.000 0.017 0.000 1.658 117 F HN -0.206 nan 8.300 nan 0.000 0.620 118 T N -0.011 114.523 114.554 -0.034 0.000 2.802 118 T HA 0.123 4.473 4.350 -0.001 0.000 0.305 118 T C -1.500 173.111 174.700 -0.149 0.000 1.053 118 T CA -1.350 60.718 62.100 -0.054 0.000 1.058 118 T CB 0.857 69.713 68.868 -0.022 0.000 0.988 118 T HN 0.090 nan 8.240 nan 0.000 0.539 119 P HA -0.013 nan 4.420 nan 0.000 0.218 119 P C 1.515 178.750 177.300 -0.108 0.000 1.148 119 P CA 1.263 64.313 63.100 -0.084 0.000 0.822 119 P CB -0.258 31.415 31.700 -0.046 0.000 0.784 120 A N -0.816 121.953 122.820 -0.086 0.000 1.929 120 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 120 A C 2.247 179.781 177.584 -0.083 0.000 1.176 120 A CA 1.474 53.467 52.037 -0.074 0.000 0.628 120 A CB -1.467 17.503 19.000 -0.050 0.000 0.816 120 A HN 0.031 nan 8.150 nan 0.000 0.444 121 V N -0.602 119.249 119.914 -0.104 0.000 2.379 121 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 121 V C 2.332 178.333 176.094 -0.156 0.000 1.044 121 V CA 2.027 64.266 62.300 -0.102 0.000 1.036 121 V CB -1.155 30.632 31.823 -0.060 0.000 0.664 121 V HN 0.835 nan 8.190 nan 0.000 0.453 122 H N 0.678 119.434 119.070 -0.523 0.000 2.289 122 H HA -0.293 4.263 4.556 -0.001 0.000 0.294 122 H C 2.280 177.490 175.328 -0.197 0.000 1.095 122 H CA 1.839 57.533 56.048 -0.591 0.000 1.256 122 H CB 0.025 29.366 29.762 -0.702 0.000 1.359 122 H HN 0.409 nan 8.280 nan 0.000 0.487 123 A N -0.036 122.742 122.820 -0.070 0.000 1.892 123 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 123 A C 2.615 180.183 177.584 -0.027 0.000 1.188 123 A CA 2.155 54.141 52.037 -0.085 0.000 0.631 123 A CB -0.849 18.088 19.000 -0.105 0.000 0.822 123 A HN 0.523 nan 8.150 nan 0.000 0.447 124 S N -0.446 115.234 115.700 -0.034 0.000 2.371 124 S HA -0.006 4.464 4.470 -0.001 0.000 0.224 124 S C 1.843 176.420 174.600 -0.037 0.000 1.029 124 S CA 1.200 59.380 58.200 -0.033 0.000 0.978 124 S CB -0.435 62.736 63.200 -0.049 0.000 0.833 124 S HN 0.475 nan 8.310 nan 0.000 0.466 125 L N 1.818 123.005 121.223 -0.059 0.000 1.989 125 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 125 L C 2.543 179.279 176.870 -0.224 0.000 1.071 125 L CA 1.617 56.334 54.840 -0.204 0.000 0.749 125 L CB -0.639 41.388 42.059 -0.054 0.000 0.890 125 L HN 0.372 nan 8.230 nan 0.000 0.431 126 D N 0.352 120.798 120.400 0.076 0.000 2.116 126 D HA -0.244 4.395 4.640 -0.001 0.000 0.193 126 D C 2.046 178.402 176.300 0.093 0.000 0.998 126 D CA 1.669 55.777 54.000 0.179 0.000 0.836 126 D CB 0.159 41.082 40.800 0.205 0.000 0.951 126 D HN 0.323 nan 8.370 nan 0.000 0.449 127 K N -0.627 119.798 120.400 0.042 0.000 2.097 127 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 127 K C 2.107 178.733 176.600 0.043 0.000 1.050 127 K CA 0.665 56.971 56.287 0.032 0.000 0.938 127 K CB -0.311 32.200 32.500 0.017 0.000 0.718 127 K HN 0.138 nan 8.250 nan 0.000 0.442 128 F N 1.480 121.345 119.950 -0.141 0.000 2.026 128 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 128 F C 1.730 177.504 175.800 -0.043 0.000 1.133 128 F CA 1.472 59.373 58.000 -0.165 0.000 1.188 128 F CB -0.518 38.293 39.000 -0.316 0.000 0.968 128 F HN -0.127 nan 8.300 nan 0.000 0.476 129 F N 0.359 120.172 119.950 -0.228 0.000 2.120 129 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 129 F C 3.079 178.742 175.800 -0.228 0.000 1.095 129 F CA 1.485 59.309 58.000 -0.293 0.000 1.249 129 F CB -1.866 37.120 39.000 -0.024 0.000 0.995 129 F HN 0.112 nan 8.300 nan 0.000 0.480 130 S N -0.458 115.274 115.700 0.053 0.000 2.368 130 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 130 S C 2.344 176.881 174.600 -0.106 0.000 1.029 130 S CA 0.963 59.150 58.200 -0.022 0.000 0.988 130 S CB -0.559 62.642 63.200 0.002 0.000 0.838 130 S HN 0.302 nan 8.310 nan 0.000 0.462 131 A N 0.645 123.398 122.820 -0.111 0.000 1.940 131 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 131 A C 2.269 179.737 177.584 -0.194 0.000 1.176 131 A CA 1.886 53.846 52.037 -0.129 0.000 0.631 131 A CB -0.889 18.069 19.000 -0.070 0.000 0.814 131 A HN 0.444 nan 8.150 nan 0.000 0.446 132 V N -0.580 119.164 119.914 -0.284 0.000 2.407 132 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 132 V C 2.745 178.681 176.094 -0.263 0.000 1.041 132 V CA 2.078 64.201 62.300 -0.295 0.000 1.040 132 V CB -0.595 30.975 31.823 -0.423 0.000 0.671 132 V HN 0.555 nan 8.190 nan 0.000 0.455 133 S N -0.637 114.913 115.700 -0.250 0.000 2.370 133 S HA -0.244 4.226 4.470 -0.001 0.000 0.226 133 S C 2.122 176.388 174.600 -0.557 0.000 1.033 133 S CA 2.138 60.105 58.200 -0.388 0.000 1.011 133 S CB -0.408 62.653 63.200 -0.231 0.000 0.852 133 S HN 0.643 nan 8.310 nan 0.000 0.457 134 T N 1.415 115.750 114.554 -0.365 0.000 2.951 134 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 134 T C 1.725 176.242 174.700 -0.305 0.000 1.073 134 T CA 0.774 62.672 62.100 -0.336 0.000 1.134 134 T CB -0.251 68.478 68.868 -0.231 0.000 0.884 134 T HN 0.157 nan 8.240 nan 0.000 0.479 135 V N 1.680 121.441 119.914 -0.255 0.000 2.343 135 V HA -0.076 4.044 4.120 -0.001 0.000 0.247 135 V C 2.509 178.457 176.094 -0.243 0.000 1.051 135 V CA 1.482 63.659 62.300 -0.204 0.000 1.036 135 V CB -0.527 31.209 31.823 -0.145 0.000 0.654 135 V HN 0.497 nan 8.190 nan 0.000 0.451 136 L N 0.581 121.604 121.223 -0.333 0.000 2.291 136 L HA -0.070 4.269 4.340 -0.001 0.000 0.214 136 L C 2.237 178.872 176.870 -0.391 0.000 1.120 136 L CA 1.762 56.401 54.840 -0.334 0.000 0.799 136 L CB -0.836 40.980 42.059 -0.405 0.000 0.925 136 L HN 0.577 nan 8.230 nan 0.000 0.446 137 T N -5.194 109.029 114.554 -0.551 0.000 3.054 137 T HA 0.046 4.396 4.350 -0.001 0.000 0.255 137 T C 1.803 176.236 174.700 -0.444 0.000 1.035 137 T CA 0.391 62.190 62.100 -0.502 0.000 0.941 137 T CB 0.215 68.701 68.868 -0.638 0.000 1.026 137 T HN 0.308 nan 8.240 nan 0.000 0.533 138 S N 2.005 117.491 115.700 -0.356 0.000 2.355 138 S HA 0.015 4.485 4.470 -0.001 0.000 0.222 138 S C 0.914 175.410 174.600 -0.172 0.000 1.031 138 S CA 0.219 58.240 58.200 -0.299 0.000 0.993 138 S CB -0.631 62.460 63.200 -0.182 0.000 0.859 138 S HN 0.524 nan 8.310 nan 0.000 0.453 139 K N 2.472 122.788 120.400 -0.140 0.000 2.363 139 K HA 0.183 4.502 4.320 -0.001 0.000 0.289 139 K C -1.280 175.180 176.600 -0.234 0.000 1.063 139 K CA -0.189 56.031 56.287 -0.110 0.000 0.967 139 K CB 0.044 32.441 32.500 -0.173 0.000 0.987 139 K HN 0.636 nan 8.250 nan 0.000 0.473 140 Y N 1.173 121.324 120.300 -0.249 0.000 2.301 140 Y HA 0.412 4.962 4.550 -0.000 0.000 0.325 140 Y C -0.478 175.454 175.900 0.054 0.000 1.103 140 Y CA -1.866 56.132 58.100 -0.172 0.000 1.182 140 Y CB 0.253 38.634 38.460 -0.131 0.000 1.139 140 Y HN 0.662 nan 8.280 nan 0.000 0.443 141 R N 0.000 120.637 120.500 0.228 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.182 56.100 0.137 0.000 0.921 141 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535