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 1gcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTACEKQTI GKIAQVLAKS PEAYGAECLA RLFVTHPGSK SYFEYKDYSA DATA SEQUENCE AGAKVQVHGG KVIRAVVKAA EHVDDLHSHL ETLALTHGKK LLVDPQNFPM DATA SEQUENCE LSECIIVTLA THLTEFSPDT HCAVDKLLSA ICQELSSRYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.491 177.584 -0.154 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 19.079 19.000 0.131 0.000 0.831 2 F N 2.038 121.983 119.950 -0.009 0.000 2.458 2 F HA 0.572 5.099 4.527 0.000 0.000 0.330 2 F C 1.052 176.845 175.800 -0.013 0.000 1.082 2 F CA 0.297 58.290 58.000 -0.011 0.000 0.995 2 F CB 1.858 40.852 39.000 -0.011 0.000 1.170 2 F HN 0.292 nan 8.300 nan 0.000 0.478 3 T N -0.734 113.909 114.554 0.148 0.000 2.913 3 T HA 0.497 4.847 4.350 0.000 0.000 0.287 3 T C 1.058 175.814 174.700 0.093 0.000 1.008 3 T CA -0.322 61.828 62.100 0.083 0.000 1.067 3 T CB 1.577 70.468 68.868 0.038 0.000 0.996 3 T HN 0.738 nan 8.240 nan 0.000 0.513 4 A N 0.823 123.675 122.820 0.054 0.000 2.131 4 A HA -0.021 4.299 4.320 0.000 0.000 0.220 4 A C 2.411 180.015 177.584 0.032 0.000 1.158 4 A CA 1.287 53.345 52.037 0.036 0.000 0.665 4 A CB -1.393 17.618 19.000 0.018 0.000 0.795 4 A HN 0.960 nan 8.150 nan 0.000 0.460 5 C N -1.056 118.267 119.300 0.038 0.000 2.500 5 C HA -0.027 4.434 4.460 0.000 0.000 0.279 5 C C 2.632 177.650 174.990 0.046 0.000 1.288 5 C CA 1.122 60.159 59.018 0.031 0.000 1.710 5 C CB -1.010 26.744 27.740 0.023 0.000 2.052 5 C HN 0.730 nan 8.230 nan 0.000 0.488 6 E N 0.640 120.892 120.200 0.086 0.000 2.106 6 E HA -0.177 4.173 4.350 0.000 0.000 0.192 6 E C 2.037 178.687 176.600 0.084 0.000 0.984 6 E CA 0.950 57.429 56.400 0.132 0.000 0.806 6 E CB -0.111 29.753 29.700 0.273 0.000 0.750 6 E HN 0.544 nan 8.360 nan 0.000 0.458 7 K N 0.577 121.010 120.400 0.054 0.000 2.280 7 K HA -0.186 4.134 4.320 0.000 0.000 0.202 7 K C 2.107 178.684 176.600 -0.039 0.000 1.047 7 K CA 0.897 57.158 56.287 -0.044 0.000 0.942 7 K CB 0.054 32.530 32.500 -0.040 0.000 0.739 7 K HN 0.072 nan 8.250 nan 0.000 0.457 8 Q N -0.140 119.656 119.800 -0.007 0.000 1.984 8 Q HA -0.134 4.206 4.340 0.000 0.000 0.196 8 Q C 2.129 178.125 176.000 -0.006 0.000 0.975 8 Q CA 2.177 57.975 55.803 -0.008 0.000 0.827 8 Q CB -0.001 28.739 28.738 0.002 0.000 0.894 8 Q HN 0.419 nan 8.270 nan 0.000 0.438 9 T N -0.769 113.790 114.554 0.009 0.000 2.720 9 T HA -0.161 4.189 4.350 0.000 0.000 0.268 9 T C 1.851 176.556 174.700 0.008 0.000 1.037 9 T CA 1.428 63.538 62.100 0.016 0.000 1.144 9 T CB -0.577 68.309 68.868 0.031 0.000 0.864 9 T HN 0.309 nan 8.240 nan 0.000 0.444 10 I N 1.752 122.319 120.570 -0.005 0.000 2.335 10 I HA -0.103 4.067 4.170 0.000 0.000 0.251 10 I C 2.941 179.024 176.117 -0.056 0.000 1.129 10 I CA 1.422 62.700 61.300 -0.037 0.000 1.402 10 I CB -0.821 37.118 38.000 -0.103 0.000 1.069 10 I HN 0.510 nan 8.210 nan 0.000 0.424 11 G N 0.531 109.298 108.800 -0.054 0.000 2.414 11 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 11 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 11 G C 1.723 176.600 174.900 -0.039 0.000 1.188 11 G CA 0.428 45.495 45.100 -0.055 0.000 0.783 11 G HN 0.272 nan 8.290 nan 0.000 0.537 12 K N -0.047 120.339 120.400 -0.023 0.000 2.020 12 K HA -0.071 4.250 4.320 0.000 0.000 0.212 12 K C 2.478 179.064 176.600 -0.023 0.000 1.050 12 K CA 1.289 57.568 56.287 -0.015 0.000 0.929 12 K CB -0.270 32.231 32.500 0.001 0.000 0.714 12 K HN 0.221 nan 8.250 nan 0.000 0.443 13 I N 1.044 121.601 120.570 -0.022 0.000 2.194 13 I HA -0.286 3.884 4.170 0.000 0.000 0.246 13 I C 2.504 178.572 176.117 -0.082 0.000 1.093 13 I CA 1.558 62.831 61.300 -0.045 0.000 1.355 13 I CB -1.365 36.621 38.000 -0.023 0.000 1.046 13 I HN 0.160 nan 8.210 nan 0.000 0.413 14 A N 0.096 122.876 122.820 -0.066 0.000 1.902 14 A HA -0.223 4.097 4.320 0.000 0.000 0.217 14 A C 2.274 179.823 177.584 -0.057 0.000 1.181 14 A CA 1.323 53.319 52.037 -0.069 0.000 0.623 14 A CB -0.534 18.429 19.000 -0.062 0.000 0.818 14 A HN 0.352 nan 8.150 nan 0.000 0.443 15 Q N -0.158 119.616 119.800 -0.044 0.000 2.135 15 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 15 Q C 2.275 178.262 176.000 -0.021 0.000 0.981 15 Q CA 1.688 57.475 55.803 -0.027 0.000 0.856 15 Q CB -0.686 28.040 28.738 -0.019 0.000 0.902 15 Q HN 0.470 nan 8.270 nan 0.000 0.425 16 V N 0.319 120.208 119.914 -0.041 0.000 2.255 16 V HA -0.228 3.892 4.120 0.000 0.000 0.243 16 V C 2.276 178.333 176.094 -0.062 0.000 1.038 16 V CA 1.146 63.424 62.300 -0.037 0.000 1.008 16 V CB -0.582 31.196 31.823 -0.076 0.000 0.645 16 V HN 0.232 nan 8.190 nan 0.000 0.449 17 L N 0.645 121.746 121.223 -0.202 0.000 2.129 17 L HA -0.157 4.183 4.340 0.000 0.000 0.212 17 L C 2.508 179.377 176.870 -0.003 0.000 1.087 17 L CA 2.234 56.916 54.840 -0.263 0.000 0.757 17 L CB -1.364 40.539 42.059 -0.260 0.000 0.896 17 L HN 0.338 nan 8.230 nan 0.000 0.434 18 A N -1.471 121.348 122.820 -0.002 0.000 2.067 18 A HA -0.182 4.138 4.320 0.000 0.000 0.219 18 A C 2.322 179.934 177.584 0.048 0.000 1.158 18 A CA 1.178 53.229 52.037 0.023 0.000 0.661 18 A CB -0.359 18.644 19.000 0.004 0.000 0.801 18 A HN 0.381 nan 8.150 nan 0.000 0.452 19 K N 0.247 120.688 120.400 0.069 0.000 2.097 19 K HA -0.058 4.262 4.320 0.000 0.000 0.206 19 K C -0.012 176.620 176.600 0.054 0.000 1.049 19 K CA 1.377 57.701 56.287 0.061 0.000 0.933 19 K CB -0.056 32.484 32.500 0.068 0.000 0.717 19 K HN 0.551 nan 8.250 nan 0.000 0.442 20 S N -0.305 115.457 115.700 0.103 0.000 2.440 20 S HA 0.242 4.712 4.470 0.000 0.000 0.142 20 S C -2.563 172.089 174.600 0.087 0.000 1.578 20 S CA -1.107 57.101 58.200 0.014 0.000 1.260 20 S CB 1.396 64.501 63.200 -0.157 0.000 1.407 20 S HN -0.121 nan 8.310 nan 0.000 0.392 21 P HA -0.108 nan 4.420 nan 0.000 0.215 21 P C 1.267 178.604 177.300 0.061 0.000 1.157 21 P CA 1.353 64.515 63.100 0.103 0.000 0.868 21 P CB 0.180 31.911 31.700 0.052 0.000 0.788 22 E N -0.330 119.877 120.200 0.011 0.000 2.051 22 E HA -0.148 4.202 4.350 0.000 0.000 0.192 22 E C 2.175 178.749 176.600 -0.044 0.000 0.991 22 E CA 1.619 58.012 56.400 -0.012 0.000 0.799 22 E CB -1.280 28.405 29.700 -0.024 0.000 0.748 22 E HN 0.116 nan 8.360 nan 0.000 0.449 23 A N -0.048 122.704 122.820 -0.113 0.000 1.865 23 A HA -0.224 4.096 4.320 0.000 0.000 0.217 23 A C 2.001 179.440 177.584 -0.241 0.000 1.191 23 A CA 1.656 53.558 52.037 -0.225 0.000 0.623 23 A CB -0.959 17.811 19.000 -0.383 0.000 0.826 23 A HN 0.305 nan 8.150 nan 0.000 0.444 24 Y N -0.065 120.170 120.300 -0.107 0.000 2.163 24 Y HA -0.002 4.549 4.550 0.000 0.000 0.288 24 Y C 2.875 178.738 175.900 -0.061 0.000 1.136 24 Y CA 0.827 58.860 58.100 -0.111 0.000 1.147 24 Y CB -1.150 37.238 38.460 -0.121 0.000 0.987 24 Y HN 0.305 nan 8.280 nan 0.000 0.509 25 G N -0.296 108.573 108.800 0.115 0.000 2.469 25 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 25 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 25 G C 1.934 176.851 174.900 0.029 0.000 1.150 25 G CA 1.260 46.393 45.100 0.054 0.000 0.763 25 G HN 0.486 nan 8.290 nan 0.000 0.561 26 A N 0.463 123.293 122.820 0.016 0.000 1.902 26 A HA -0.050 4.271 4.320 0.000 0.000 0.217 26 A C 2.166 179.763 177.584 0.022 0.000 1.181 26 A CA 2.061 54.106 52.037 0.013 0.000 0.623 26 A CB -0.444 18.550 19.000 -0.010 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.683 119.531 120.200 0.024 0.000 2.047 27 E HA -0.181 4.169 4.350 0.000 0.000 0.191 27 E C 2.047 178.662 176.600 0.025 0.000 0.987 27 E CA 1.378 57.804 56.400 0.043 0.000 0.799 27 E CB -0.249 29.502 29.700 0.085 0.000 0.752 27 E HN 0.636 nan 8.360 nan 0.000 0.449 28 C N 0.609 119.920 119.300 0.019 0.000 2.393 28 C HA -0.168 4.292 4.460 0.000 0.000 0.276 28 C C 2.654 177.581 174.990 -0.106 0.000 1.215 28 C CA 0.689 59.694 59.018 -0.023 0.000 1.743 28 C CB -1.074 26.659 27.740 -0.013 0.000 2.044 28 C HN 0.474 nan 8.230 nan 0.000 0.464 29 L N 0.861 121.997 121.223 -0.144 0.000 2.056 29 L HA -0.130 4.210 4.340 0.000 0.000 0.207 29 L C 2.906 179.538 176.870 -0.397 0.000 1.078 29 L CA 1.514 56.114 54.840 -0.399 0.000 0.749 29 L CB -0.851 41.042 42.059 -0.276 0.000 0.901 29 L HN 0.352 nan 8.230 nan 0.000 0.433 30 A N 0.227 123.027 122.820 -0.033 0.000 1.908 30 A HA -0.238 4.082 4.320 0.000 0.000 0.218 30 A C 2.387 180.010 177.584 0.064 0.000 1.181 30 A CA 1.692 53.809 52.037 0.134 0.000 0.627 30 A CB -0.511 18.560 19.000 0.119 0.000 0.818 30 A HN 0.325 nan 8.150 nan 0.000 0.445 31 R N -1.343 119.151 120.500 -0.009 0.000 2.092 31 R HA -0.080 4.260 4.340 0.000 0.000 0.231 31 R C 2.120 178.404 176.300 -0.028 0.000 1.119 31 R CA 1.342 57.439 56.100 -0.005 0.000 0.970 31 R CB -0.458 29.833 30.300 -0.015 0.000 0.864 31 R HN 0.516 nan 8.270 nan 0.000 0.440 32 L N -0.007 121.132 121.223 -0.140 0.000 2.056 32 L HA -0.100 4.240 4.340 0.000 0.000 0.207 32 L C 1.635 178.490 176.870 -0.026 0.000 1.078 32 L CA 1.734 56.480 54.840 -0.156 0.000 0.749 32 L CB -0.357 41.495 42.059 -0.346 0.000 0.901 32 L HN -0.017 nan 8.230 nan 0.000 0.433 33 F N -1.248 118.746 119.950 0.075 0.000 2.365 33 F HA -0.077 4.450 4.527 0.000 0.000 0.300 33 F C 2.325 178.137 175.800 0.019 0.000 1.090 33 F CA 0.916 58.936 58.000 0.033 0.000 1.408 33 F CB -1.150 37.870 39.000 0.033 0.000 1.060 33 F HN -0.072 nan 8.300 nan 0.000 0.534 34 V N -0.548 119.487 119.914 0.202 0.000 2.500 34 V HA -0.160 3.960 4.120 0.000 0.000 0.243 34 V C 2.327 178.486 176.094 0.107 0.000 1.039 34 V CA 2.081 64.459 62.300 0.129 0.000 1.053 34 V CB -0.964 30.920 31.823 0.101 0.000 0.695 34 V HN 0.440 nan 8.190 nan 0.000 0.463 35 T N -3.326 111.293 114.554 0.107 0.000 3.067 35 T HA -0.034 4.316 4.350 0.000 0.000 0.257 35 T C 0.888 175.704 174.700 0.193 0.000 1.105 35 T CA 0.765 62.930 62.100 0.108 0.000 1.104 35 T CB -0.204 68.703 68.868 0.065 0.000 0.925 35 T HN 0.571 nan 8.240 nan 0.000 0.498 36 H N 1.045 120.150 119.070 0.058 0.000 2.429 36 H HA 0.267 4.823 4.556 0.000 0.000 0.231 36 H C -2.333 173.057 175.328 0.103 0.000 1.416 36 H CA -1.873 54.216 56.048 0.068 0.000 1.443 36 H CB 1.662 31.459 29.762 0.060 0.000 1.591 36 H HN 0.087 nan 8.280 nan 0.000 0.507 37 P HA -0.151 nan 4.420 nan 0.000 0.216 37 P C 1.797 179.073 177.300 -0.040 0.000 1.150 37 P CA 1.565 64.669 63.100 0.008 0.000 0.843 37 P CB 0.071 31.757 31.700 -0.023 0.000 0.787 38 G N 0.071 108.797 108.800 -0.123 0.000 2.485 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 38 G C 1.592 176.499 174.900 0.011 0.000 1.115 38 G CA 1.252 46.279 45.100 -0.121 0.000 0.751 38 G HN 0.446 nan 8.290 nan 0.000 0.567 39 S N -0.055 115.726 115.700 0.136 0.000 2.555 39 S HA 0.080 4.550 4.470 0.000 0.000 0.230 39 S C 1.904 176.844 174.600 0.566 0.000 0.978 39 S CA 0.947 59.415 58.200 0.447 0.000 0.934 39 S CB -0.077 63.396 63.200 0.455 0.000 0.766 39 S HN 0.439 nan 8.310 nan 0.000 0.533 40 K N 1.619 122.150 120.400 0.218 0.000 2.217 40 K HA 0.001 4.321 4.320 0.000 0.000 0.202 40 K C 2.094 178.691 176.600 -0.004 0.000 1.051 40 K CA 1.191 57.409 56.287 -0.115 0.000 0.952 40 K CB -0.250 31.852 32.500 -0.664 0.000 0.736 40 K HN 0.650 nan 8.250 nan 0.000 0.453 41 S N 0.051 115.715 115.700 -0.059 0.000 2.547 41 S HA -0.110 4.360 4.470 0.000 0.000 0.235 41 S C 1.393 175.818 174.600 -0.292 0.000 0.980 41 S CA 0.627 58.712 58.200 -0.193 0.000 0.941 41 S CB -0.400 62.621 63.200 -0.298 0.000 0.763 41 S HN 0.304 nan 8.310 nan 0.000 0.532 42 Y N 0.559 120.777 120.300 -0.137 0.000 2.523 42 Y HA 0.402 4.952 4.550 0.000 0.000 0.279 42 Y C 0.200 175.659 175.900 -0.734 0.000 1.139 42 Y CA -0.435 57.401 58.100 -0.440 0.000 1.296 42 Y CB 0.051 38.145 38.460 -0.609 0.000 1.045 42 Y HN 0.198 nan 8.280 nan 0.000 0.538 43 F N -0.304 119.595 119.950 -0.085 0.000 2.532 43 F HA 0.327 4.854 4.527 -0.000 0.000 0.321 43 F C 0.189 175.744 175.800 -0.409 0.000 1.089 43 F CA -1.526 56.208 58.000 -0.443 0.000 0.926 43 F CB 1.256 39.701 39.000 -0.925 0.000 1.168 43 F HN -0.280 nan 8.300 nan 0.000 0.459 44 E N 2.651 122.697 120.200 -0.256 0.000 2.069 44 E HA 0.199 4.549 4.350 0.000 0.000 0.254 44 E C -1.481 175.126 176.600 0.012 0.000 1.088 44 E CA -0.266 56.083 56.400 -0.085 0.000 1.017 44 E CB 0.164 29.846 29.700 -0.031 0.000 1.226 44 E HN 0.404 nan 8.360 nan 0.000 0.458 45 Y N 0.893 121.078 120.300 -0.192 0.000 2.509 45 Y HA 0.214 4.764 4.550 -0.000 0.000 0.341 45 Y C 0.841 176.397 175.900 -0.573 0.000 1.038 45 Y CA -1.667 56.126 58.100 -0.512 0.000 1.089 45 Y CB 1.334 39.202 38.460 -0.987 0.000 1.241 45 Y HN 0.198 nan 8.280 nan 0.000 0.468 46 K N -0.404 119.850 120.400 -0.244 0.000 2.056 46 K HA 0.077 4.397 4.320 0.000 0.000 0.205 46 K C -0.116 176.345 176.600 -0.232 0.000 1.035 46 K CA 0.745 56.929 56.287 -0.172 0.000 0.955 46 K CB 0.030 32.469 32.500 -0.102 0.000 0.769 46 K HN 0.352 nan 8.250 nan 0.000 0.447 47 D N -0.299 119.945 120.400 -0.259 0.000 2.280 47 D HA 0.134 4.774 4.640 0.000 0.000 0.236 47 D C -0.902 175.230 176.300 -0.280 0.000 1.082 47 D CA -0.631 53.263 54.000 -0.177 0.000 0.834 47 D CB 0.511 41.244 40.800 -0.112 0.000 1.100 47 D HN 0.165 nan 8.370 nan 0.000 0.486 48 Y N 1.582 121.866 120.300 -0.026 0.000 2.625 48 Y HA 0.162 4.712 4.550 -0.000 0.000 0.285 48 Y C 1.166 177.142 175.900 0.127 0.000 1.168 48 Y CA -0.391 57.693 58.100 -0.026 0.000 1.250 48 Y CB 0.126 38.470 38.460 -0.193 0.000 1.130 48 Y HN 0.292 nan 8.280 nan 0.000 0.526 49 S N -0.636 115.165 115.700 0.168 0.000 2.758 49 S HA 0.624 5.094 4.470 0.000 0.000 0.292 49 S C 1.432 176.088 174.600 0.092 0.000 1.131 49 S CA -0.230 58.055 58.200 0.142 0.000 0.997 49 S CB 1.485 64.736 63.200 0.084 0.000 1.111 49 S HN 0.174 nan 8.310 nan 0.000 0.552 50 A N -0.194 122.666 122.820 0.066 0.000 2.209 50 A HA 0.407 4.727 4.320 0.000 0.000 0.212 50 A C 1.918 179.499 177.584 -0.005 0.000 1.158 50 A CA 1.081 53.137 52.037 0.031 0.000 0.742 50 A CB -1.268 17.747 19.000 0.025 0.000 0.790 50 A HN 1.229 nan 8.150 nan 0.000 0.472 51 A N -0.386 122.429 122.820 -0.008 0.000 2.169 51 A HA 0.463 4.783 4.320 0.000 0.000 0.210 51 A C 1.503 179.053 177.584 -0.055 0.000 1.168 51 A CA 0.585 52.605 52.037 -0.028 0.000 0.813 51 A CB -0.715 18.274 19.000 -0.019 0.000 0.861 51 A HN 0.742 nan 8.150 nan 0.000 0.481 52 G N -0.517 108.239 108.800 -0.073 0.000 2.265 52 G HA2 0.348 4.308 3.960 0.000 0.000 0.240 52 G HA3 0.348 4.308 3.960 0.000 0.000 0.240 52 G C 1.047 175.848 174.900 -0.165 0.000 1.270 52 G CA 0.187 45.202 45.100 -0.142 0.000 0.901 52 G HN 0.615 nan 8.290 nan 0.000 0.507 53 A N 2.875 125.599 122.820 -0.161 0.000 1.902 53 A HA -0.057 4.264 4.320 0.000 0.000 0.217 53 A C 2.310 179.785 177.584 -0.183 0.000 1.181 53 A CA 1.878 53.834 52.037 -0.136 0.000 0.623 53 A CB -0.231 18.707 19.000 -0.102 0.000 0.818 53 A HN 0.647 nan 8.150 nan 0.000 0.443 54 K N -0.659 119.553 120.400 -0.313 0.000 2.103 54 K HA 0.021 4.341 4.320 0.000 0.000 0.204 54 K C 1.775 178.049 176.600 -0.543 0.000 1.052 54 K CA 1.040 57.072 56.287 -0.426 0.000 0.945 54 K CB -0.181 31.953 32.500 -0.610 0.000 0.722 54 K HN 0.260 nan 8.250 nan 0.000 0.443 55 V N 1.654 121.186 119.914 -0.636 0.000 2.392 55 V HA -0.298 3.822 4.120 0.000 0.000 0.249 55 V C 2.086 178.128 176.094 -0.088 0.000 1.059 55 V CA 1.750 63.846 62.300 -0.339 0.000 1.051 55 V CB -0.448 31.280 31.823 -0.158 0.000 0.658 55 V HN 0.372 nan 8.190 nan 0.000 0.455 56 Q N -0.717 119.026 119.800 -0.095 0.000 2.046 56 Q HA -0.130 4.211 4.340 0.000 0.000 0.200 56 Q C 2.378 178.377 176.000 -0.000 0.000 0.975 56 Q CA 1.622 57.402 55.803 -0.038 0.000 0.836 56 Q CB -0.318 28.389 28.738 -0.051 0.000 0.896 56 Q HN 0.523 nan 8.270 nan 0.000 0.428 57 V N 0.591 120.507 119.914 0.003 0.000 2.287 57 V HA -0.310 3.810 4.120 0.000 0.000 0.248 57 V C 2.218 178.383 176.094 0.118 0.000 1.053 57 V CA 2.034 64.364 62.300 0.050 0.000 1.027 57 V CB -0.734 31.123 31.823 0.056 0.000 0.646 57 V HN 0.504 nan 8.190 nan 0.000 0.447 58 H N 0.075 119.173 119.070 0.046 0.000 2.353 58 H HA -0.147 4.409 4.556 0.000 0.000 0.300 58 H C 2.331 177.714 175.328 0.091 0.000 1.090 58 H CA 1.562 57.682 56.048 0.120 0.000 1.327 58 H CB -0.235 29.663 29.762 0.226 0.000 1.383 58 H HN 0.483 nan 8.280 nan 0.000 0.508 59 G N -0.283 108.578 108.800 0.103 0.000 2.469 59 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 59 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 59 G C 1.891 176.794 174.900 0.004 0.000 1.150 59 G CA 0.829 45.950 45.100 0.035 0.000 0.763 59 G HN 0.510 nan 8.290 nan 0.000 0.561 60 G N 0.383 109.189 108.800 0.009 0.000 2.432 60 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 60 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 60 G C 1.834 176.727 174.900 -0.013 0.000 1.135 60 G CA 1.213 46.318 45.100 0.008 0.000 0.767 60 G HN 0.478 nan 8.290 nan 0.000 0.550 61 K N -0.195 120.173 120.400 -0.054 0.000 2.057 61 K HA 0.044 4.364 4.320 0.000 0.000 0.206 61 K C 2.617 179.167 176.600 -0.083 0.000 1.050 61 K CA 0.802 57.039 56.287 -0.082 0.000 0.935 61 K CB -0.237 32.166 32.500 -0.163 0.000 0.715 61 K HN 0.182 nan 8.250 nan 0.000 0.439 62 V N 1.458 121.302 119.914 -0.116 0.000 2.261 62 V HA -0.266 3.854 4.120 0.000 0.000 0.246 62 V C 2.125 178.215 176.094 -0.007 0.000 1.047 62 V CA 1.477 63.748 62.300 -0.047 0.000 1.015 62 V CB -0.425 31.382 31.823 -0.027 0.000 0.642 62 V HN 0.273 nan 8.190 nan 0.000 0.446 63 I N -0.018 120.551 120.570 -0.002 0.000 2.226 63 I HA -0.182 3.988 4.170 0.000 0.000 0.245 63 I C 2.631 178.753 176.117 0.008 0.000 1.100 63 I CA 1.589 62.893 61.300 0.007 0.000 1.374 63 I CB -1.259 36.759 38.000 0.030 0.000 1.057 63 I HN 0.319 nan 8.210 nan 0.000 0.413 64 R N 0.581 121.089 120.500 0.012 0.000 2.096 64 R HA -0.103 4.237 4.340 0.000 0.000 0.235 64 R C 2.386 178.706 176.300 0.034 0.000 1.127 64 R CA 1.460 57.572 56.100 0.021 0.000 0.968 64 R CB -0.353 29.959 30.300 0.020 0.000 0.861 64 R HN 0.361 nan 8.270 nan 0.000 0.440 65 A N 0.578 123.416 122.820 0.030 0.000 1.902 65 A HA -0.122 4.198 4.320 0.000 0.000 0.217 65 A C 2.328 179.948 177.584 0.061 0.000 1.181 65 A CA 1.437 53.504 52.037 0.051 0.000 0.623 65 A CB -0.526 18.497 19.000 0.039 0.000 0.818 65 A HN 0.119 nan 8.150 nan 0.000 0.443 66 V N -0.594 119.340 119.914 0.033 0.000 2.358 66 V HA -0.210 3.910 4.120 0.000 0.000 0.246 66 V C 2.560 178.660 176.094 0.010 0.000 1.047 66 V CA 1.883 64.195 62.300 0.021 0.000 1.035 66 V CB -0.731 31.093 31.823 0.002 0.000 0.658 66 V HN 0.358 nan 8.190 nan 0.000 0.452 67 V N -0.362 119.556 119.914 0.005 0.000 2.295 67 V HA -0.303 3.817 4.120 0.000 0.000 0.246 67 V C 2.459 178.562 176.094 0.014 0.000 1.049 67 V CA 2.342 64.639 62.300 -0.006 0.000 1.024 67 V CB -0.571 31.248 31.823 -0.005 0.000 0.648 67 V HN 0.504 nan 8.190 nan 0.000 0.447 68 K N -0.304 120.133 120.400 0.062 0.000 2.057 68 K HA -0.154 4.166 4.320 0.000 0.000 0.207 68 K C 2.224 178.891 176.600 0.113 0.000 1.049 68 K CA 1.420 57.782 56.287 0.125 0.000 0.931 68 K CB -0.383 32.237 32.500 0.200 0.000 0.714 68 K HN 0.468 nan 8.250 nan 0.000 0.440 69 A N 0.949 123.822 122.820 0.088 0.000 1.940 69 A HA -0.174 4.147 4.320 0.000 0.000 0.219 69 A C 2.269 179.815 177.584 -0.063 0.000 1.176 69 A CA 1.964 54.009 52.037 0.014 0.000 0.631 69 A CB -0.779 18.257 19.000 0.060 0.000 0.814 69 A HN 0.426 nan 8.150 nan 0.000 0.446 70 A N -0.353 122.425 122.820 -0.071 0.000 1.972 70 A HA -0.158 4.162 4.320 0.000 0.000 0.219 70 A C 1.787 179.265 177.584 -0.178 0.000 1.169 70 A CA 1.657 53.609 52.037 -0.143 0.000 0.635 70 A CB -0.429 18.502 19.000 -0.115 0.000 0.810 70 A HN 0.633 nan 8.150 nan 0.000 0.446 71 E N -1.023 119.083 120.200 -0.157 0.000 2.502 71 E HA -0.020 4.330 4.350 0.000 0.000 0.194 71 E C 0.188 176.488 176.600 -0.499 0.000 1.062 71 E CA 0.331 56.559 56.400 -0.285 0.000 0.867 71 E CB 0.015 29.546 29.700 -0.282 0.000 0.888 71 E HN 0.751 nan 8.360 nan 0.000 0.510 72 H N -0.990 117.909 119.070 -0.285 0.000 2.665 72 H HA 0.073 4.629 4.556 0.000 0.000 0.248 72 H C 1.565 176.775 175.328 -0.197 0.000 1.175 72 H CA 0.108 55.986 56.048 -0.284 0.000 0.952 72 H CB 0.660 30.093 29.762 -0.548 0.000 1.883 72 H HN 0.039 nan 8.280 nan 0.000 0.623 73 V N -0.956 118.870 119.914 -0.146 0.000 2.370 73 V HA -0.282 3.838 4.120 0.000 0.000 0.252 73 V C 1.781 177.878 176.094 0.005 0.000 1.068 73 V CA 1.953 64.143 62.300 -0.182 0.000 1.061 73 V CB -0.181 31.320 31.823 -0.536 0.000 0.656 73 V HN 0.255 nan 8.190 nan 0.000 0.455 74 D N 0.014 120.415 120.400 0.001 0.000 2.178 74 D HA -0.075 4.565 4.640 0.000 0.000 0.201 74 D C 0.925 177.273 176.300 0.081 0.000 0.980 74 D CA 1.697 55.730 54.000 0.055 0.000 0.842 74 D CB -0.079 40.733 40.800 0.021 0.000 0.948 74 D HN 0.550 nan 8.370 nan 0.000 0.472 75 D N -0.379 120.073 120.400 0.087 0.000 2.429 75 D HA 0.167 4.807 4.640 0.000 0.000 0.255 75 D C 1.024 177.406 176.300 0.136 0.000 1.257 75 D CA -0.142 53.926 54.000 0.114 0.000 0.890 75 D CB 0.729 41.595 40.800 0.110 0.000 1.267 75 D HN -0.013 nan 8.370 nan 0.000 0.521 76 L N 0.826 122.134 121.223 0.142 0.000 2.270 76 L HA -0.040 4.300 4.340 0.000 0.000 0.210 76 L C 2.129 179.090 176.870 0.151 0.000 1.104 76 L CA 0.333 55.262 54.840 0.147 0.000 0.804 76 L CB -0.169 41.969 42.059 0.132 0.000 0.937 76 L HN 0.367 nan 8.230 nan 0.000 0.450 77 H N 0.951 120.056 119.070 0.058 0.000 2.265 77 H HA -0.203 4.353 4.556 0.000 0.000 0.295 77 H C 2.480 177.823 175.328 0.025 0.000 1.084 77 H CA 2.263 58.330 56.048 0.032 0.000 1.261 77 H CB -0.018 29.759 29.762 0.026 0.000 1.360 77 H HN 0.310 nan 8.280 nan 0.000 0.487 78 S N -0.473 115.273 115.700 0.078 0.000 2.368 78 S HA -0.231 4.239 4.470 0.000 0.000 0.224 78 S C 2.208 176.791 174.600 -0.029 0.000 1.029 78 S CA 1.265 59.465 58.200 -0.000 0.000 0.988 78 S CB -0.757 62.482 63.200 0.065 0.000 0.838 78 S HN 0.634 nan 8.310 nan 0.000 0.462 79 H N 1.878 120.900 119.070 -0.081 0.000 2.353 79 H HA 0.026 4.582 4.556 0.000 0.000 0.298 79 H C 1.420 176.662 175.328 -0.143 0.000 1.103 79 H CA 1.690 57.642 56.048 -0.160 0.000 1.293 79 H CB -0.162 29.463 29.762 -0.228 0.000 1.372 79 H HN 0.381 nan 8.280 nan 0.000 0.501 80 L N 0.973 122.125 121.223 -0.117 0.000 2.629 80 L HA 0.054 4.394 4.340 0.000 0.000 0.230 80 L C 2.220 178.992 176.870 -0.162 0.000 1.151 80 L CA -0.004 54.747 54.840 -0.149 0.000 0.924 80 L CB -0.004 42.024 42.059 -0.051 0.000 1.137 80 L HN 0.295 nan 8.230 nan 0.000 0.457 81 E N 0.814 120.900 120.200 -0.191 0.000 2.048 81 E HA -0.258 4.092 4.350 0.000 0.000 0.202 81 E C 1.815 178.336 176.600 -0.133 0.000 1.021 81 E CA 2.508 58.795 56.400 -0.188 0.000 0.825 81 E CB 0.095 29.693 29.700 -0.170 0.000 0.756 81 E HN 0.372 nan 8.360 nan 0.000 0.454 82 T N 1.036 115.515 114.554 -0.124 0.000 2.684 82 T HA -0.181 4.169 4.350 0.000 0.000 0.267 82 T C 1.748 176.413 174.700 -0.059 0.000 1.036 82 T CA 1.223 63.269 62.100 -0.090 0.000 1.148 82 T CB -0.301 68.510 68.868 -0.095 0.000 0.863 82 T HN 0.070 nan 8.240 nan 0.000 0.436 83 L N 1.095 122.289 121.223 -0.049 0.000 2.083 83 L HA 0.091 4.431 4.340 0.000 0.000 0.209 83 L C 2.684 179.634 176.870 0.132 0.000 1.083 83 L CA 1.462 56.337 54.840 0.058 0.000 0.752 83 L CB -1.156 40.935 42.059 0.054 0.000 0.899 83 L HN 0.268 nan 8.230 nan 0.000 0.433 84 A N -1.108 121.712 122.820 0.001 0.000 1.930 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 2.252 179.803 177.584 -0.055 0.000 1.175 84 A CA 1.604 53.615 52.037 -0.043 0.000 0.627 84 A CB -0.654 18.273 19.000 -0.121 0.000 0.815 84 A HN 0.420 nan 8.150 nan 0.000 0.443 85 L N -0.920 120.267 121.223 -0.061 0.000 2.156 85 L HA -0.107 4.233 4.340 0.000 0.000 0.208 85 L C 2.725 179.558 176.870 -0.062 0.000 1.095 85 L CA 1.494 56.292 54.840 -0.070 0.000 0.770 85 L CB -0.679 41.343 42.059 -0.063 0.000 0.914 85 L HN 0.312 nan 8.230 nan 0.000 0.439 86 T N -1.711 112.811 114.554 -0.053 0.000 2.674 86 T HA -0.208 4.142 4.350 0.000 0.000 0.265 86 T C 1.765 176.369 174.700 -0.159 0.000 1.039 86 T CA 1.699 63.730 62.100 -0.116 0.000 1.150 86 T CB -0.283 68.489 68.868 -0.161 0.000 0.864 86 T HN 0.405 nan 8.240 nan 0.000 0.427 87 H N -0.016 119.039 119.070 -0.025 0.000 2.363 87 H HA 0.179 4.735 4.556 0.000 0.000 0.301 87 H C 2.461 177.730 175.328 -0.098 0.000 1.074 87 H CA 1.242 57.293 56.048 0.005 0.000 1.354 87 H CB -0.484 29.370 29.762 0.153 0.000 1.397 87 H HN 0.379 nan 8.280 nan 0.000 0.516 88 G N 0.751 109.459 108.800 -0.152 0.000 2.496 88 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 88 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 88 G C 1.505 176.301 174.900 -0.175 0.000 1.234 88 G CA 0.320 45.106 45.100 -0.523 0.000 0.807 88 G HN 0.177 nan 8.290 nan 0.000 0.543 89 K N 0.425 120.768 120.400 -0.095 0.000 2.021 89 K HA 0.070 4.390 4.320 0.000 0.000 0.205 89 K C 2.492 179.092 176.600 0.000 0.000 1.047 89 K CA 0.717 56.994 56.287 -0.017 0.000 0.943 89 K CB -0.245 32.242 32.500 -0.021 0.000 0.725 89 K HN 0.164 nan 8.250 nan 0.000 0.439 90 K N 0.553 120.938 120.400 -0.024 0.000 1.965 90 K HA -0.056 4.264 4.320 0.000 0.000 0.214 90 K C 2.046 178.642 176.600 -0.008 0.000 1.042 90 K CA 0.867 57.140 56.287 -0.024 0.000 0.950 90 K CB -0.124 32.345 32.500 -0.051 0.000 0.733 90 K HN -0.088 nan 8.250 nan 0.000 0.441 91 L N 0.915 122.123 121.223 -0.026 0.000 2.201 91 L HA -0.011 4.329 4.340 0.000 0.000 0.212 91 L C 0.928 177.862 176.870 0.107 0.000 1.105 91 L CA 1.293 56.138 54.840 0.008 0.000 0.775 91 L CB -0.900 41.121 42.059 -0.063 0.000 0.913 91 L HN 0.372 nan 8.230 nan 0.000 0.440 92 L N -0.774 120.529 121.223 0.134 0.000 3.717 92 L HA -0.216 4.124 4.340 0.000 0.000 0.414 92 L C -0.035 177.030 176.870 0.326 0.000 1.228 92 L CA -0.415 54.571 54.840 0.243 0.000 0.918 92 L CB -1.832 40.335 42.059 0.180 0.000 1.865 92 L HN -0.083 nan 8.230 nan 0.000 0.922 93 V N 0.666 120.742 119.914 0.269 0.000 2.493 93 V HA -0.032 4.089 4.120 0.000 0.000 0.292 93 V C 1.102 177.324 176.094 0.212 0.000 1.016 93 V CA 0.248 62.596 62.300 0.081 0.000 1.097 93 V CB 0.998 32.714 31.823 -0.178 0.000 0.947 93 V HN 0.226 nan 8.190 nan 0.000 0.479 94 D N 7.818 128.310 120.400 0.152 0.000 2.472 94 D HA 0.037 4.677 4.640 0.000 0.000 0.248 94 D C -1.423 174.917 176.300 0.066 0.000 1.174 94 D CA -1.403 52.664 54.000 0.111 0.000 0.883 94 D CB 1.804 42.687 40.800 0.138 0.000 1.149 94 D HN 0.266 nan 8.370 nan 0.000 0.488 95 P HA -0.168 nan 4.420 nan 0.000 0.217 95 P C 1.306 178.751 177.300 0.240 0.000 1.148 95 P CA 0.897 64.210 63.100 0.355 0.000 0.828 95 P CB 0.272 32.093 31.700 0.202 0.000 0.783 96 Q N -0.303 119.572 119.800 0.124 0.000 2.152 96 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 96 Q C 1.737 177.801 176.000 0.106 0.000 0.985 96 Q CA 1.623 57.498 55.803 0.120 0.000 0.863 96 Q CB -1.185 27.631 28.738 0.130 0.000 0.904 96 Q HN 0.460 nan 8.270 nan 0.000 0.422 97 N N -0.471 118.254 118.700 0.042 0.000 2.309 97 N HA -0.078 4.662 4.740 0.000 0.000 0.182 97 N C 1.462 176.897 175.510 -0.125 0.000 1.018 97 N CA 0.664 53.695 53.050 -0.032 0.000 0.876 97 N CB -0.231 38.164 38.487 -0.153 0.000 0.972 97 N HN 0.179 nan 8.380 nan 0.000 0.434 98 F N 0.905 120.868 119.950 0.021 0.000 2.069 98 F HA -0.094 4.434 4.527 0.000 0.000 0.298 98 F C -0.481 175.307 175.800 -0.019 0.000 1.113 98 F CA 0.974 58.970 58.000 -0.007 0.000 1.214 98 F CB -1.329 37.672 39.000 0.001 0.000 0.978 98 F HN 0.073 nan 8.300 nan 0.000 0.474 99 P HA -0.179 nan 4.420 nan 0.000 0.218 99 P C 1.621 178.923 177.300 0.004 0.000 1.148 99 P CA 1.416 64.563 63.100 0.078 0.000 0.822 99 P CB -0.132 31.604 31.700 0.059 0.000 0.784 100 M N -1.632 117.923 119.600 -0.075 0.000 2.132 100 M HA -0.055 4.425 4.480 0.000 0.000 0.263 100 M C 2.037 178.285 176.300 -0.086 0.000 1.065 100 M CA 1.353 56.552 55.300 -0.167 0.000 1.122 100 M CB -1.758 30.580 32.600 -0.437 0.000 1.365 100 M HN 0.011 nan 8.290 nan 0.000 0.411 101 L N 0.343 121.539 121.223 -0.045 0.000 2.093 101 L HA -0.024 4.316 4.340 0.000 0.000 0.208 101 L C 2.357 179.228 176.870 0.001 0.000 1.085 101 L CA 1.638 56.462 54.840 -0.028 0.000 0.755 101 L CB -0.721 41.334 42.059 -0.005 0.000 0.904 101 L HN 0.154 nan 8.230 nan 0.000 0.435 102 S N -0.419 115.302 115.700 0.035 0.000 2.368 102 S HA -0.187 4.283 4.470 0.000 0.000 0.225 102 S C 1.857 176.476 174.600 0.031 0.000 1.030 102 S CA 1.314 59.542 58.200 0.046 0.000 0.999 102 S CB -0.310 62.933 63.200 0.071 0.000 0.844 102 S HN 0.483 nan 8.310 nan 0.000 0.459 103 E N 0.739 120.952 120.200 0.021 0.000 2.153 103 E HA -0.075 4.275 4.350 0.000 0.000 0.194 103 E C 1.993 178.587 176.600 -0.009 0.000 0.988 103 E CA 0.790 57.201 56.400 0.018 0.000 0.811 103 E CB -0.507 29.199 29.700 0.010 0.000 0.746 103 E HN 0.485 nan 8.360 nan 0.000 0.466 104 C N -0.334 118.952 119.300 -0.024 0.000 2.450 104 C HA 0.065 4.525 4.460 0.000 0.000 0.279 104 C C 2.537 177.507 174.990 -0.034 0.000 1.335 104 C CA 0.144 59.142 59.018 -0.034 0.000 1.749 104 C CB -0.860 26.850 27.740 -0.051 0.000 1.963 104 C HN 0.432 nan 8.230 nan 0.000 0.501 105 I N 0.436 120.990 120.570 -0.027 0.000 2.315 105 I HA -0.174 3.996 4.170 0.000 0.000 0.248 105 I C 2.318 178.394 176.117 -0.067 0.000 1.117 105 I CA 1.545 62.826 61.300 -0.032 0.000 1.404 105 I CB -0.286 37.705 38.000 -0.015 0.000 1.071 105 I HN 0.302 nan 8.210 nan 0.000 0.419 106 I N -0.102 120.432 120.570 -0.060 0.000 2.252 106 I HA -0.242 3.928 4.170 0.000 0.000 0.245 106 I C 2.460 178.431 176.117 -0.243 0.000 1.102 106 I CA 1.118 62.348 61.300 -0.116 0.000 1.385 106 I CB -0.092 37.884 38.000 -0.040 0.000 1.064 106 I HN -0.007 nan 8.210 nan 0.000 0.414 107 V N 0.358 120.187 119.914 -0.142 0.000 2.407 107 V HA -0.279 3.841 4.120 0.000 0.000 0.248 107 V C 2.423 178.425 176.094 -0.153 0.000 1.055 107 V CA 2.281 64.499 62.300 -0.137 0.000 1.049 107 V CB -0.785 31.000 31.823 -0.063 0.000 0.662 107 V HN 0.467 nan 8.190 nan 0.000 0.455 108 T N 0.196 114.693 114.554 -0.094 0.000 2.821 108 T HA -0.076 4.274 4.350 0.000 0.000 0.267 108 T C 1.848 176.548 174.700 -0.000 0.000 1.046 108 T CA 1.323 63.431 62.100 0.014 0.000 1.139 108 T CB -0.199 68.719 68.868 0.084 0.000 0.871 108 T HN 0.304 nan 8.240 nan 0.000 0.454 109 L N 0.699 121.791 121.223 -0.219 0.000 2.056 109 L HA -0.017 4.323 4.340 0.000 0.000 0.207 109 L C 3.023 179.548 176.870 -0.575 0.000 1.078 109 L CA 1.140 55.755 54.840 -0.374 0.000 0.749 109 L CB -0.623 41.127 42.059 -0.515 0.000 0.901 109 L HN 0.214 nan 8.230 nan 0.000 0.433 110 A N -0.987 121.317 122.820 -0.859 0.000 2.019 110 A HA -0.200 4.120 4.320 0.000 0.000 0.219 110 A C 2.334 179.749 177.584 -0.282 0.000 1.164 110 A CA 2.247 53.865 52.037 -0.697 0.000 0.644 110 A CB -0.747 17.983 19.000 -0.449 0.000 0.805 110 A HN 0.357 nan 8.150 nan 0.000 0.449 111 T N -1.675 112.727 114.554 -0.253 0.000 3.023 111 T HA -0.016 4.334 4.350 0.000 0.000 0.266 111 T C 1.521 176.005 174.700 -0.360 0.000 1.093 111 T CA 1.137 63.072 62.100 -0.275 0.000 1.129 111 T CB -0.242 68.439 68.868 -0.312 0.000 0.899 111 T HN 0.656 nan 8.240 nan 0.000 0.491 112 H N -0.737 118.300 119.070 -0.055 0.000 2.855 112 H HA 0.360 4.916 4.556 0.000 0.000 0.259 112 H C 0.378 175.710 175.328 0.007 0.000 0.972 112 H CA 0.021 56.079 56.048 0.017 0.000 1.213 112 H CB 0.562 30.417 29.762 0.155 0.000 1.451 112 H HN 0.264 nan 8.280 nan 0.000 0.484 113 L N 1.870 123.126 121.223 0.055 0.000 2.350 113 L HA 0.097 4.437 4.340 0.000 0.000 0.275 113 L C 1.790 178.699 176.870 0.065 0.000 1.099 113 L CA -0.261 54.614 54.840 0.059 0.000 0.808 113 L CB 1.579 43.669 42.059 0.053 0.000 1.149 113 L HN 0.131 nan 8.230 nan 0.000 0.442 114 T N -1.699 112.897 114.554 0.070 0.000 2.915 114 T HA -0.007 4.343 4.350 0.000 0.000 0.269 114 T C 0.473 175.220 174.700 0.078 0.000 1.071 114 T CA 0.726 62.863 62.100 0.061 0.000 1.132 114 T CB -0.045 68.854 68.868 0.051 0.000 0.878 114 T HN 0.504 nan 8.240 nan 0.000 0.479 115 E N 0.323 120.585 120.200 0.104 0.000 2.218 115 E HA 0.464 4.814 4.350 0.000 0.000 0.263 115 E C -1.865 174.870 176.600 0.226 0.000 0.879 115 E CA -0.667 55.807 56.400 0.124 0.000 0.762 115 E CB 2.003 31.752 29.700 0.082 0.000 1.166 115 E HN 0.274 nan 8.360 nan 0.000 0.415 116 F N 2.502 122.461 119.950 0.016 0.000 2.627 116 F HA 0.091 4.618 4.527 0.000 0.000 0.344 116 F C -0.084 175.740 175.800 0.041 0.000 1.505 116 F CA -0.641 57.370 58.000 0.018 0.000 1.111 116 F CB 0.331 39.328 39.000 -0.005 0.000 1.585 116 F HN 0.249 nan 8.300 nan 0.000 0.582 117 S N 1.530 117.156 115.700 -0.123 0.000 2.593 117 S HA 0.343 4.813 4.470 0.000 0.000 0.269 117 S C -1.607 172.854 174.600 -0.231 0.000 1.334 117 S CA -0.896 57.228 58.200 -0.126 0.000 1.015 117 S CB 0.920 64.082 63.200 -0.062 0.000 0.912 117 S HN 0.280 nan 8.310 nan 0.000 0.541 118 P HA -0.139 nan 4.420 nan 0.000 0.217 118 P C 0.661 177.865 177.300 -0.161 0.000 1.148 118 P CA 1.297 64.305 63.100 -0.155 0.000 0.828 118 P CB -0.088 31.546 31.700 -0.110 0.000 0.783 119 D N -0.925 119.402 120.400 -0.121 0.000 2.117 119 D HA -0.091 4.550 4.640 0.000 0.000 0.198 119 D C 1.946 178.194 176.300 -0.086 0.000 0.982 119 D CA 1.379 55.326 54.000 -0.088 0.000 0.828 119 D CB -0.876 39.890 40.800 -0.056 0.000 0.967 119 D HN 0.135 nan 8.370 nan 0.000 0.464 120 T N -0.515 113.965 114.554 -0.124 0.000 2.777 120 T HA -0.159 4.191 4.350 0.000 0.000 0.266 120 T C 1.747 176.368 174.700 -0.132 0.000 1.040 120 T CA 1.085 63.122 62.100 -0.104 0.000 1.141 120 T CB -0.301 68.505 68.868 -0.103 0.000 0.868 120 T HN 0.397 nan 8.240 nan 0.000 0.444 121 H N -0.767 117.989 119.070 -0.523 0.000 2.387 121 H HA -0.089 4.467 4.556 0.000 0.000 0.299 121 H C 2.349 177.591 175.328 -0.142 0.000 1.090 121 H CA 1.085 56.838 56.048 -0.492 0.000 1.332 121 H CB -0.132 29.227 29.762 -0.672 0.000 1.386 121 H HN 0.321 nan 8.280 nan 0.000 0.516 122 C N 0.648 119.917 119.300 -0.052 0.000 2.436 122 C HA -0.127 4.333 4.460 0.000 0.000 0.277 122 C C 3.191 178.202 174.990 0.035 0.000 1.241 122 C CA 1.158 60.138 59.018 -0.062 0.000 1.721 122 C CB -1.202 26.487 27.740 -0.085 0.000 2.043 122 C HN 0.799 nan 8.230 nan 0.000 0.472 123 A N -0.262 122.594 122.820 0.061 0.000 1.902 123 A HA -0.113 4.207 4.320 0.000 0.000 0.217 123 A C 2.260 179.952 177.584 0.180 0.000 1.181 123 A CA 2.201 54.319 52.037 0.134 0.000 0.623 123 A CB -0.738 18.331 19.000 0.116 0.000 0.818 123 A HN 0.390 nan 8.150 nan 0.000 0.443 124 V N 0.329 120.340 119.914 0.162 0.000 2.358 124 V HA -0.254 3.866 4.120 0.000 0.000 0.246 124 V C 2.295 178.500 176.094 0.184 0.000 1.047 124 V CA 2.472 64.876 62.300 0.174 0.000 1.035 124 V CB -0.785 31.171 31.823 0.221 0.000 0.658 124 V HN 0.764 nan 8.190 nan 0.000 0.452 125 D N -0.385 120.143 120.400 0.212 0.000 2.178 125 D HA -0.195 4.445 4.640 0.000 0.000 0.201 125 D C 2.240 178.614 176.300 0.124 0.000 0.980 125 D CA 1.146 55.253 54.000 0.178 0.000 0.842 125 D CB -0.071 40.832 40.800 0.172 0.000 0.948 125 D HN 0.270 nan 8.370 nan 0.000 0.472 126 K N -0.399 120.078 120.400 0.128 0.000 2.025 126 K HA -0.130 4.190 4.320 0.000 0.000 0.207 126 K C 2.081 178.830 176.600 0.248 0.000 1.049 126 K CA 0.785 57.136 56.287 0.106 0.000 0.933 126 K CB -0.236 32.293 32.500 0.049 0.000 0.714 126 K HN 0.180 nan 8.250 nan 0.000 0.438 127 L N 1.335 122.771 121.223 0.354 0.000 1.976 127 L HA -0.181 4.159 4.340 0.000 0.000 0.209 127 L C 2.016 178.986 176.870 0.166 0.000 1.071 127 L CA 1.499 56.520 54.840 0.301 0.000 0.746 127 L CB -0.701 41.429 42.059 0.118 0.000 0.890 127 L HN 0.080 nan 8.230 nan 0.000 0.432 128 L N -0.383 120.914 121.223 0.123 0.000 2.043 128 L HA -0.226 4.114 4.340 0.000 0.000 0.212 128 L C 2.682 179.594 176.870 0.070 0.000 1.075 128 L CA 1.913 56.804 54.840 0.085 0.000 0.752 128 L CB -1.387 40.725 42.059 0.087 0.000 0.891 128 L HN 0.325 nan 8.230 nan 0.000 0.432 129 S N -0.943 114.804 115.700 0.078 0.000 2.356 129 S HA -0.197 4.273 4.470 0.000 0.000 0.223 129 S C 2.124 176.742 174.600 0.031 0.000 1.032 129 S CA 1.188 59.415 58.200 0.045 0.000 1.005 129 S CB -0.395 62.825 63.200 0.033 0.000 0.867 129 S HN 0.547 nan 8.310 nan 0.000 0.449 130 A N 1.523 124.388 122.820 0.074 0.000 1.877 130 A HA -0.083 4.237 4.320 0.000 0.000 0.216 130 A C 2.060 179.668 177.584 0.041 0.000 1.186 130 A CA 1.375 53.459 52.037 0.079 0.000 0.620 130 A CB -0.831 18.281 19.000 0.186 0.000 0.822 130 A HN 0.496 nan 8.150 nan 0.000 0.443 131 I N -0.470 120.125 120.570 0.042 0.000 2.118 131 I HA -0.376 3.794 4.170 0.000 0.000 0.241 131 I C 2.498 178.550 176.117 -0.109 0.000 1.070 131 I CA 1.537 62.833 61.300 -0.008 0.000 1.327 131 I CB -0.617 37.387 38.000 0.008 0.000 1.034 131 I HN 0.382 nan 8.210 nan 0.000 0.405 132 C N 0.192 119.413 119.300 -0.131 0.000 2.432 132 C HA -0.145 4.315 4.460 0.000 0.000 0.280 132 C C 2.844 177.611 174.990 -0.372 0.000 1.353 132 C CA 0.799 59.623 59.018 -0.322 0.000 1.766 132 C CB -1.126 26.515 27.740 -0.164 0.000 1.924 132 C HN 0.576 nan 8.230 nan 0.000 0.509 133 Q N 0.804 120.503 119.800 -0.169 0.000 2.172 133 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 133 Q C 1.839 177.779 176.000 -0.100 0.000 0.964 133 Q CA 1.373 57.111 55.803 -0.108 0.000 0.855 133 Q CB -0.145 28.572 28.738 -0.034 0.000 0.918 133 Q HN 0.590 nan 8.270 nan 0.000 0.444 134 E N 0.510 120.654 120.200 -0.095 0.000 2.107 134 E HA -0.095 4.255 4.350 0.000 0.000 0.191 134 E C 1.922 178.424 176.600 -0.163 0.000 0.982 134 E CA 0.448 56.809 56.400 -0.065 0.000 0.809 134 E CB 0.005 29.687 29.700 -0.030 0.000 0.756 134 E HN 0.279 nan 8.360 nan 0.000 0.459 135 L N 1.012 122.055 121.223 -0.301 0.000 2.551 135 L HA -0.045 4.295 4.340 0.000 0.000 0.228 135 L C 1.432 178.025 176.870 -0.461 0.000 1.153 135 L CA 1.053 55.644 54.840 -0.416 0.000 0.851 135 L CB -0.177 41.483 42.059 -0.664 0.000 0.959 135 L HN -0.017 nan 8.230 nan 0.000 0.451 136 S N -3.889 111.604 115.700 -0.346 0.000 2.754 136 S HA 0.127 4.597 4.470 0.000 0.000 0.247 136 S C 1.296 175.987 174.600 0.152 0.000 1.031 136 S CA 0.152 58.365 58.200 0.022 0.000 1.014 136 S CB -0.013 63.251 63.200 0.107 0.000 0.918 136 S HN 0.309 nan 8.310 nan 0.000 0.519 137 S N 1.235 116.933 115.700 -0.004 0.000 2.511 137 S HA 0.236 4.706 4.470 0.000 0.000 0.214 137 S C 1.156 175.782 174.600 0.043 0.000 0.997 137 S CA -0.578 57.658 58.200 0.060 0.000 0.908 137 S CB -0.052 63.182 63.200 0.056 0.000 0.803 137 S HN 0.310 nan 8.310 nan 0.000 0.504 138 R N 0.402 120.858 120.500 -0.074 0.000 2.609 138 R HA 0.333 4.673 4.340 0.000 0.000 0.326 138 R C -0.101 176.146 176.300 -0.088 0.000 1.090 138 R CA -0.209 55.846 56.100 -0.074 0.000 1.072 138 R CB -0.771 29.465 30.300 -0.107 0.000 1.330 138 R HN 0.467 nan 8.270 nan 0.000 0.572 139 Y N 1.536 121.868 120.300 0.052 0.000 2.184 139 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 139 Y C 1.304 177.231 175.900 0.044 0.000 1.129 139 Y CA 1.168 59.303 58.100 0.059 0.000 1.144 139 Y CB 0.223 38.724 38.460 0.069 0.000 0.995 139 Y HN 0.025 nan 8.280 nan 0.000 0.513 140 R N 0.000 120.631 120.500 0.218 0.000 2.786 140 R HA 0.000 4.340 4.340 0.000 0.000 0.208 140 R CA 0.000 56.176 56.100 0.127 0.000 0.921 140 R CB 0.000 30.367 30.300 0.112 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535