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 1lzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 2 V N 3.644 123.531 119.914 -0.045 0.000 2.328 2 V HA 0.405 4.528 4.120 0.004 0.000 0.278 2 V C -0.552 175.560 176.094 0.030 0.000 1.021 2 V CA -0.515 61.818 62.300 0.055 0.000 0.838 2 V CB 0.095 31.946 31.823 0.046 0.000 0.999 2 V HN 0.585 nan 8.190 nan 0.000 0.447 3 F N 2.743 122.698 119.950 0.009 0.000 2.410 3 F HA 0.280 4.809 4.527 0.004 0.000 0.334 3 F C 0.953 176.722 175.800 -0.052 0.000 1.134 3 F CA 0.049 58.016 58.000 -0.054 0.000 1.227 3 F CB 0.589 39.502 39.000 -0.144 0.000 1.194 3 F HN 0.440 nan 8.300 nan 0.000 0.571 4 E N 2.861 123.123 120.200 0.104 0.000 2.313 4 E HA 0.122 4.475 4.350 0.004 0.000 0.272 4 E C 1.119 177.668 176.600 -0.084 0.000 1.038 4 E CA -0.455 55.967 56.400 0.036 0.000 0.863 4 E CB 1.056 30.765 29.700 0.016 0.000 1.060 4 E HN 0.731 nan 8.360 nan 0.000 0.402 5 R N 2.721 123.142 120.500 -0.132 0.000 2.115 5 R HA -0.211 4.132 4.340 0.004 0.000 0.239 5 R C 1.997 178.185 176.300 -0.186 0.000 1.133 5 R CA 2.639 58.571 56.100 -0.280 0.000 0.935 5 R CB -0.608 29.677 30.300 -0.026 0.000 0.853 5 R HN 0.685 nan 8.270 nan 0.000 0.433 6 c N 0.533 119.092 118.600 -0.067 0.000 2.435 6 c HA -0.015 4.558 4.570 0.004 0.000 0.279 6 c C 2.551 176.625 174.090 -0.027 0.000 1.321 6 c CA 0.645 56.952 56.329 -0.037 0.000 1.752 6 c CB -0.806 41.698 42.510 -0.009 0.000 1.959 6 c HN 0.658 nan 8.230 nan 0.000 0.500 7 E N 0.732 120.931 120.200 -0.001 0.000 2.085 7 E HA -0.248 4.104 4.350 0.004 0.000 0.194 7 E C 2.055 178.703 176.600 0.080 0.000 0.994 7 E CA 1.204 57.644 56.400 0.066 0.000 0.801 7 E CB -0.187 29.580 29.700 0.113 0.000 0.743 7 E HN 0.521 nan 8.360 nan 0.000 0.453 8 L N 0.906 122.114 121.223 -0.025 0.000 2.056 8 L HA -0.058 4.285 4.340 0.004 0.000 0.207 8 L C 2.327 179.061 176.870 -0.227 0.000 1.078 8 L CA 2.132 56.781 54.840 -0.318 0.000 0.749 8 L CB -0.744 40.933 42.059 -0.636 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.287 122.442 122.820 -0.152 0.000 1.908 9 A HA -0.247 4.076 4.320 0.004 0.000 0.218 9 A C 2.430 179.985 177.584 -0.048 0.000 1.181 9 A CA 1.994 53.987 52.037 -0.074 0.000 0.627 9 A CB -0.587 18.397 19.000 -0.028 0.000 0.818 9 A HN 0.517 nan 8.150 nan 0.000 0.445 10 R N -1.128 119.352 120.500 -0.033 0.000 2.092 10 R HA -0.069 4.273 4.340 0.004 0.000 0.231 10 R C 2.251 178.537 176.300 -0.024 0.000 1.119 10 R CA 1.673 57.765 56.100 -0.015 0.000 0.970 10 R CB -0.641 29.659 30.300 0.001 0.000 0.864 10 R HN 0.554 nan 8.270 nan 0.000 0.440 11 T N 1.697 116.230 114.554 -0.035 0.000 2.737 11 T HA -0.073 4.280 4.350 0.004 0.000 0.265 11 T C 1.894 176.541 174.700 -0.089 0.000 1.038 11 T CA 0.993 63.069 62.100 -0.040 0.000 1.144 11 T CB -0.147 68.710 68.868 -0.019 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.434 12 L N 0.645 121.788 121.223 -0.134 0.000 2.083 12 L HA -0.115 4.228 4.340 0.004 0.000 0.209 12 L C 2.666 179.472 176.870 -0.106 0.000 1.083 12 L CA 1.341 56.092 54.840 -0.148 0.000 0.752 12 L CB -0.475 41.496 42.059 -0.146 0.000 0.899 12 L HN 0.243 nan 8.230 nan 0.000 0.433 13 K N 0.422 120.789 120.400 -0.056 0.000 2.057 13 K HA -0.159 4.163 4.320 0.004 0.000 0.207 13 K C 2.272 178.853 176.600 -0.030 0.000 1.049 13 K CA 1.213 57.485 56.287 -0.025 0.000 0.931 13 K CB 0.037 32.536 32.500 -0.002 0.000 0.714 13 K HN 0.169 nan 8.250 nan 0.000 0.440 14 R N 0.233 120.713 120.500 -0.033 0.000 2.120 14 R HA -0.064 4.279 4.340 0.004 0.000 0.234 14 R C 1.949 178.224 176.300 -0.042 0.000 1.123 14 R CA 1.007 57.091 56.100 -0.027 0.000 0.975 14 R CB -0.209 30.079 30.300 -0.019 0.000 0.866 14 R HN 0.263 nan 8.270 nan 0.000 0.446 15 L N -0.049 121.131 121.223 -0.072 0.000 2.599 15 L HA 0.138 4.481 4.340 0.004 0.000 0.230 15 L C 0.925 177.722 176.870 -0.122 0.000 1.141 15 L CA 0.340 55.119 54.840 -0.101 0.000 0.877 15 L CB 0.066 42.045 42.059 -0.132 0.000 1.009 15 L HN 0.429 nan 8.230 nan 0.000 0.447 16 G N -0.547 108.203 108.800 -0.084 0.000 2.149 16 G HA2 -0.275 3.688 3.960 0.004 0.000 0.235 16 G HA3 -0.275 3.688 3.960 0.004 0.000 0.235 16 G C 0.769 175.634 174.900 -0.058 0.000 1.018 16 G CA 0.188 45.261 45.100 -0.045 0.000 0.728 16 G HN 0.138 nan 8.290 nan 0.000 0.508 17 M N 0.139 119.652 119.600 -0.145 0.000 2.447 17 M HA 0.125 4.607 4.480 0.004 0.000 0.264 17 M C 0.912 177.280 176.300 0.114 0.000 1.095 17 M CA 0.285 55.452 55.300 -0.221 0.000 1.125 17 M CB -0.542 31.688 32.600 -0.616 0.000 1.389 17 M HN 0.271 nan 8.290 nan 0.000 0.459 18 D N 1.244 121.712 120.400 0.114 0.000 2.368 18 D HA 0.274 4.917 4.640 0.004 0.000 0.268 18 D C 1.187 177.597 176.300 0.185 0.000 1.298 18 D CA 1.383 55.489 54.000 0.175 0.000 0.938 18 D CB 0.079 40.943 40.800 0.107 0.000 1.101 18 D HN 0.572 nan 8.370 nan 0.000 0.509 19 G N 3.538 112.470 108.800 0.220 0.000 2.157 19 G HA2 -0.328 3.634 3.960 0.004 0.000 0.248 19 G HA3 -0.328 3.634 3.960 0.004 0.000 0.248 19 G C 0.244 175.237 174.900 0.156 0.000 0.979 19 G CA 0.114 45.300 45.100 0.143 0.000 0.650 19 G HN 0.594 nan 8.290 nan 0.000 0.529 20 Y N 2.513 122.923 120.300 0.183 0.000 2.650 20 Y HA 0.364 4.917 4.550 0.004 0.000 0.331 20 Y C 1.551 177.532 175.900 0.136 0.000 1.165 20 Y CA 0.420 58.611 58.100 0.151 0.000 1.473 20 Y CB 0.351 38.903 38.460 0.153 0.000 1.224 20 Y HN 0.337 nan 8.280 nan 0.000 0.533 21 R N 4.118 124.324 120.500 -0.489 0.000 3.502 21 R HA -0.222 4.120 4.340 0.004 0.000 0.266 21 R C 0.981 177.206 176.300 -0.126 0.000 1.077 21 R CA 1.008 56.926 56.100 -0.304 0.000 0.718 21 R CB -2.215 27.941 30.300 -0.240 0.000 1.120 21 R HN 1.401 nan 8.270 nan 0.000 0.457 22 G N -0.654 108.095 108.800 -0.084 0.000 2.159 22 G HA2 -0.318 3.645 3.960 0.004 0.000 0.256 22 G HA3 -0.318 3.645 3.960 0.004 0.000 0.256 22 G C 0.215 175.080 174.900 -0.058 0.000 0.977 22 G CA 0.294 45.360 45.100 -0.057 0.000 0.652 22 G HN 0.413 nan 8.290 nan 0.000 0.531 23 I N 2.395 122.940 120.570 -0.041 0.000 2.330 23 I HA 0.424 4.596 4.170 0.004 0.000 0.289 23 I C 1.092 177.199 176.117 -0.018 0.000 1.001 23 I CA -0.379 60.820 61.300 -0.168 0.000 1.193 23 I CB 1.642 39.335 38.000 -0.511 0.000 1.345 23 I HN 0.303 nan 8.210 nan 0.000 0.461 24 S N 5.496 121.182 115.700 -0.023 0.000 2.584 24 S HA 0.093 4.566 4.470 0.004 0.000 0.270 24 S C 1.001 175.700 174.600 0.165 0.000 1.346 24 S CA -0.627 57.623 58.200 0.083 0.000 1.018 24 S CB 1.157 64.400 63.200 0.071 0.000 0.899 24 S HN 0.631 nan 8.310 nan 0.000 0.542 25 L N 2.440 123.804 121.223 0.234 0.000 2.042 25 L HA -0.018 4.325 4.340 0.004 0.000 0.210 25 L C 2.621 179.635 176.870 0.239 0.000 1.076 25 L CA 2.449 57.466 54.840 0.295 0.000 0.749 25 L CB -1.501 40.664 42.059 0.176 0.000 0.893 25 L HN 0.962 nan 8.230 nan 0.000 0.432 26 A N -0.730 122.195 122.820 0.175 0.000 1.978 26 A HA -0.226 4.097 4.320 0.004 0.000 0.220 26 A C 2.144 179.820 177.584 0.154 0.000 1.170 26 A CA 1.874 54.025 52.037 0.190 0.000 0.636 26 A CB -0.755 18.363 19.000 0.198 0.000 0.810 26 A HN 0.645 nan 8.150 nan 0.000 0.448 27 N N -1.094 117.663 118.700 0.096 0.000 2.142 27 N HA -0.172 4.571 4.740 0.004 0.000 0.186 27 N C 1.629 177.117 175.510 -0.038 0.000 1.023 27 N CA 1.454 54.539 53.050 0.058 0.000 0.852 27 N CB -0.347 38.120 38.487 -0.033 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.280 122.573 121.300 -0.012 0.000 2.363 28 W HA 0.008 4.670 4.660 0.004 0.000 0.296 28 W C 2.462 178.989 176.519 0.013 0.000 1.212 28 W CA 0.196 57.500 57.345 -0.068 0.000 1.260 28 W CB -0.169 29.247 29.460 -0.073 0.000 1.131 28 W HN 0.005 nan 8.180 nan 0.000 0.530 29 M N -0.764 118.981 119.600 0.243 0.000 2.086 29 M HA -0.210 4.273 4.480 0.004 0.000 0.261 29 M C 2.235 178.506 176.300 -0.048 0.000 1.067 29 M CA 1.329 56.719 55.300 0.149 0.000 1.116 29 M CB -1.948 30.750 32.600 0.165 0.000 1.348 29 M HN 0.206 nan 8.290 nan 0.000 0.407 30 c N 0.690 119.102 118.600 -0.313 0.000 2.413 30 c HA -0.174 4.398 4.570 0.004 0.000 0.276 30 c C 2.833 176.865 174.090 -0.096 0.000 1.248 30 c CA 0.989 56.935 56.329 -0.638 0.000 1.742 30 c CB -1.273 40.982 42.510 -0.425 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 2.079 123.328 121.223 0.043 0.000 1.994 31 L HA 0.035 4.378 4.340 0.004 0.000 0.208 31 L C 2.670 179.583 176.870 0.073 0.000 1.071 31 L CA 2.740 57.621 54.840 0.067 0.000 0.745 31 L CB -1.091 40.903 42.059 -0.108 0.000 0.892 31 L HN 0.356 nan 8.230 nan 0.000 0.431 32 A N -0.647 122.254 122.820 0.134 0.000 1.933 32 A HA -0.238 4.085 4.320 0.004 0.000 0.218 32 A C 2.430 179.938 177.584 -0.126 0.000 1.175 32 A CA 1.901 53.979 52.037 0.069 0.000 0.628 32 A CB -0.699 18.365 19.000 0.107 0.000 0.814 32 A HN 0.459 nan 8.150 nan 0.000 0.444 33 K N -0.875 119.368 120.400 -0.263 0.000 2.032 33 K HA -0.200 4.123 4.320 0.004 0.000 0.209 33 K C 1.776 177.991 176.600 -0.642 0.000 1.048 33 K CA 1.882 57.681 56.287 -0.812 0.000 0.927 33 K CB -0.376 31.658 32.500 -0.776 0.000 0.712 33 K HN 0.705 nan 8.250 nan 0.000 0.441 34 W N 1.361 122.556 121.300 -0.175 0.000 2.518 34 W HA 0.010 4.671 4.660 0.002 0.000 0.273 34 W C 2.259 178.752 176.519 -0.044 0.000 1.247 34 W CA -0.084 57.206 57.345 -0.091 0.000 1.288 34 W CB 0.181 29.605 29.460 -0.059 0.000 1.107 34 W HN 0.118 nan 8.180 nan 0.000 0.586 35 E N -0.200 120.083 120.200 0.137 0.000 2.051 35 E HA -0.110 4.243 4.350 0.004 0.000 0.189 35 E C 1.924 178.563 176.600 0.065 0.000 0.979 35 E CA 1.831 58.314 56.400 0.138 0.000 0.803 35 E CB -0.462 29.335 29.700 0.162 0.000 0.761 35 E HN 0.300 nan 8.360 nan 0.000 0.451 36 S N -2.218 113.467 115.700 -0.024 0.000 2.787 36 S HA 0.324 4.797 4.470 0.004 0.000 0.255 36 S C 1.219 175.749 174.600 -0.118 0.000 1.051 36 S CA 0.458 58.634 58.200 -0.040 0.000 1.124 36 S CB 0.967 64.156 63.200 -0.018 0.000 1.104 36 S HN 0.246 nan 8.310 nan 0.000 0.623 37 G N 1.447 110.081 108.800 -0.277 0.000 2.249 37 G HA2 -0.309 3.654 3.960 0.004 0.000 0.273 37 G HA3 -0.309 3.654 3.960 0.004 0.000 0.273 37 G C 0.239 174.974 174.900 -0.276 0.000 1.036 37 G CA 0.111 44.967 45.100 -0.406 0.000 0.824 37 G HN 0.950 nan 8.290 nan 0.000 0.504 38 Y N -3.137 117.116 120.300 -0.078 0.000 4.177 38 Y HA -0.194 4.359 4.550 0.005 0.000 0.227 38 Y C 0.814 176.736 175.900 0.036 0.000 1.154 38 Y CA 0.423 58.494 58.100 -0.050 0.000 1.887 38 Y CB -2.240 36.224 38.460 0.006 0.000 1.594 38 Y HN 0.683 nan 8.280 nan 0.000 0.668 39 N N 0.759 119.524 118.700 0.109 0.000 2.444 39 N HA 0.301 5.044 4.740 0.004 0.000 0.262 39 N C 0.992 176.546 175.510 0.074 0.000 0.974 39 N CA 0.331 53.438 53.050 0.094 0.000 0.933 39 N CB 1.196 39.710 38.487 0.045 0.000 1.137 39 N HN 0.235 nan 8.380 nan 0.000 0.498 40 T N 0.914 115.530 114.554 0.103 0.000 3.035 40 T HA -0.113 4.240 4.350 0.004 0.000 0.268 40 T C 1.336 176.083 174.700 0.078 0.000 1.109 40 T CA 0.812 62.961 62.100 0.082 0.000 1.119 40 T CB -0.093 68.845 68.868 0.117 0.000 0.900 40 T HN 0.683 nan 8.240 nan 0.000 0.503 41 R N 1.236 121.777 120.500 0.068 0.000 2.317 41 R HA 0.588 4.931 4.340 0.004 0.000 0.208 41 R C 0.796 177.138 176.300 0.071 0.000 0.914 41 R CA -0.057 56.086 56.100 0.071 0.000 1.060 41 R CB -0.212 30.119 30.300 0.052 0.000 1.015 41 R HN 0.312 nan 8.270 nan 0.000 0.498 42 A N 1.658 124.515 122.820 0.062 0.000 2.511 42 A HA 0.296 4.618 4.320 0.004 0.000 0.242 42 A C 0.131 177.743 177.584 0.046 0.000 1.069 42 A CA 0.512 52.578 52.037 0.048 0.000 0.763 42 A CB 0.264 19.289 19.000 0.043 0.000 1.001 42 A HN 0.554 nan 8.150 nan 0.000 0.498 43 T N -0.340 114.218 114.554 0.007 0.000 2.916 43 T HA 0.603 4.956 4.350 0.004 0.000 0.305 43 T C -0.961 173.710 174.700 -0.049 0.000 1.119 43 T CA -0.857 61.196 62.100 -0.078 0.000 1.008 43 T CB 1.513 70.304 68.868 -0.130 0.000 1.129 43 T HN 0.745 nan 8.240 nan 0.000 0.480 44 N N 1.136 119.791 118.700 -0.075 0.000 2.480 44 N HA 0.371 5.114 4.740 0.004 0.000 0.289 44 N C -1.859 173.661 175.510 0.015 0.000 1.073 44 N CA -0.703 52.345 53.050 -0.002 0.000 0.885 44 N CB 1.224 39.724 38.487 0.021 0.000 1.421 44 N HN 0.755 nan 8.380 nan 0.000 0.503 45 Y N 3.306 123.563 120.300 -0.071 0.000 2.316 45 Y HA 0.433 4.985 4.550 0.003 0.000 0.331 45 Y C -0.531 175.357 175.900 -0.021 0.000 1.083 45 Y CA -0.662 57.404 58.100 -0.056 0.000 1.206 45 Y CB 0.689 39.126 38.460 -0.039 0.000 1.195 45 Y HN 0.487 nan 8.280 nan 0.000 0.497 46 N N 6.110 124.460 118.700 -0.583 0.000 2.678 46 N HA 0.232 4.974 4.740 0.004 0.000 0.231 46 N C 0.568 175.589 175.510 -0.815 0.000 1.038 46 N CA 0.368 53.134 53.050 -0.473 0.000 0.932 46 N CB 1.525 39.871 38.487 -0.235 0.000 1.176 46 N HN 0.874 nan 8.380 nan 0.000 0.511 47 A N 1.950 124.325 122.820 -0.742 0.000 1.978 47 A HA -0.106 4.217 4.320 0.004 0.000 0.220 47 A C 2.109 179.546 177.584 -0.246 0.000 1.170 47 A CA 1.922 53.646 52.037 -0.522 0.000 0.636 47 A CB -0.653 18.278 19.000 -0.115 0.000 0.810 47 A HN 0.585 nan 8.150 nan 0.000 0.448 48 G N 0.131 108.820 108.800 -0.185 0.000 2.450 48 G HA2 -0.205 3.758 3.960 0.004 0.000 0.220 48 G HA3 -0.205 3.758 3.960 0.004 0.000 0.220 48 G C 1.021 175.867 174.900 -0.090 0.000 1.130 48 G CA 1.511 46.551 45.100 -0.099 0.000 0.760 48 G HN 0.724 nan 8.290 nan 0.000 0.557 49 D N -1.982 118.342 120.400 -0.128 0.000 2.527 49 D HA 0.052 4.695 4.640 0.004 0.000 0.224 49 D C 1.073 177.328 176.300 -0.074 0.000 1.217 49 D CA -0.451 53.500 54.000 -0.081 0.000 0.819 49 D CB -0.238 40.525 40.800 -0.061 0.000 1.061 49 D HN 0.260 nan 8.370 nan 0.000 0.515 50 R N -0.099 120.332 120.500 -0.114 0.000 3.951 50 R HA -0.143 4.199 4.340 0.004 0.000 0.352 50 R C 0.014 176.370 176.300 0.094 0.000 1.178 50 R CA 1.049 57.170 56.100 0.036 0.000 0.949 50 R CB -2.796 27.567 30.300 0.106 0.000 1.452 50 R HN 0.491 nan 8.270 nan 0.000 0.540 51 S N -0.853 114.830 115.700 -0.028 0.000 2.722 51 S HA 0.724 5.197 4.470 0.004 0.000 0.292 51 S C 0.146 174.791 174.600 0.075 0.000 1.135 51 S CA -0.555 57.673 58.200 0.047 0.000 1.003 51 S CB 2.663 65.862 63.200 -0.002 0.000 1.067 51 S HN 0.097 nan 8.310 nan 0.000 0.546 52 T N 1.447 116.079 114.554 0.130 0.000 2.893 52 T HA 0.486 4.839 4.350 0.004 0.000 0.293 52 T C -1.688 172.975 174.700 -0.062 0.000 1.027 52 T CA -0.734 61.365 62.100 -0.002 0.000 0.988 52 T CB 1.372 70.159 68.868 -0.136 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.734 122.052 120.400 -0.137 0.000 2.198 53 D HA 0.382 5.025 4.640 0.004 0.000 0.245 53 D C -0.921 175.294 176.300 -0.142 0.000 1.079 53 D CA -0.044 53.968 54.000 0.020 0.000 0.854 53 D CB 1.220 42.081 40.800 0.100 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.312 120.719 120.300 0.179 0.000 2.376 54 Y HA 0.496 5.049 4.550 0.006 0.000 0.340 54 Y C 1.137 177.128 175.900 0.152 0.000 0.965 54 Y CA -0.314 57.876 58.100 0.151 0.000 1.078 54 Y CB 2.157 40.701 38.460 0.139 0.000 1.193 54 Y HN 0.663 nan 8.280 nan 0.000 0.452 55 G N 1.963 110.916 108.800 0.254 0.000 2.681 55 G HA2 -0.299 3.664 3.960 0.004 0.000 0.220 55 G HA3 -0.299 3.664 3.960 0.004 0.000 0.220 55 G C 0.616 175.566 174.900 0.082 0.000 1.353 55 G CA -0.067 45.131 45.100 0.163 0.000 0.872 55 G HN 0.853 nan 8.290 nan 0.000 0.557 56 I N -0.872 119.669 120.570 -0.049 0.000 2.454 56 I HA 0.004 4.177 4.170 0.004 0.000 0.254 56 I C 1.922 177.863 176.117 -0.293 0.000 1.156 56 I CA 1.768 62.923 61.300 -0.241 0.000 1.433 56 I CB -0.140 37.589 38.000 -0.452 0.000 1.082 56 I HN 0.372 nan 8.210 nan 0.000 0.432 57 F N 0.521 120.536 119.950 0.107 0.000 2.678 57 F HA 0.227 4.757 4.527 0.005 0.000 0.305 57 F C 0.712 176.705 175.800 0.322 0.000 1.090 57 F CA -0.459 57.614 58.000 0.122 0.000 1.272 57 F CB -0.113 38.966 39.000 0.133 0.000 1.060 57 F HN -0.019 nan 8.300 nan 0.000 0.576 58 Q N 0.979 121.017 119.800 0.396 0.000 2.453 58 Q HA -0.210 4.133 4.340 0.004 0.000 0.330 58 Q C -0.234 176.048 176.000 0.470 0.000 1.417 58 Q CA 0.587 56.616 55.803 0.376 0.000 0.902 58 Q CB -1.912 27.016 28.738 0.317 0.000 1.154 58 Q HN 0.464 nan 8.270 nan 0.000 0.395 59 I N 1.107 121.957 120.570 0.467 0.000 2.441 59 I HA 0.084 4.256 4.170 0.004 0.000 0.287 59 I C 1.237 177.611 176.117 0.428 0.000 1.049 59 I CA -0.029 61.512 61.300 0.402 0.000 1.381 59 I CB 0.635 38.840 38.000 0.341 0.000 1.409 59 I HN 0.149 nan 8.210 nan 0.000 0.523 60 N N 3.780 122.744 118.700 0.440 0.000 2.499 60 N HA 0.021 4.764 4.740 0.004 0.000 0.281 60 N C 1.015 176.745 175.510 0.367 0.000 1.098 60 N CA -0.096 53.185 53.050 0.386 0.000 0.979 60 N CB 1.406 40.085 38.487 0.320 0.000 1.121 60 N HN 0.706 nan 8.380 nan 0.000 0.466 61 S N 3.343 119.222 115.700 0.298 0.000 2.474 61 S HA -0.116 4.357 4.470 0.004 0.000 0.235 61 S C 1.707 176.294 174.600 -0.022 0.000 0.997 61 S CA 0.491 58.807 58.200 0.194 0.000 0.949 61 S CB -0.049 63.328 63.200 0.295 0.000 0.766 61 S HN 0.711 nan 8.310 nan 0.000 0.517 62 R N -0.404 120.002 120.500 -0.158 0.000 2.148 62 R HA -0.008 4.335 4.340 0.004 0.000 0.227 62 R C 0.925 176.733 176.300 -0.819 0.000 1.103 62 R CA 1.410 57.194 56.100 -0.527 0.000 0.983 62 R CB -0.096 29.767 30.300 -0.728 0.000 0.874 62 R HN 0.608 nan 8.270 nan 0.000 0.451 63 Y N -3.607 116.482 120.300 -0.352 0.000 2.494 63 Y HA 0.171 4.724 4.550 0.004 0.000 0.271 63 Y C 0.902 176.347 175.900 -0.758 0.000 1.113 63 Y CA -0.503 57.164 58.100 -0.722 0.000 1.240 63 Y CB 0.156 37.788 38.460 -1.381 0.000 1.268 63 Y HN 0.016 nan 8.280 nan 0.000 0.510 64 W N -0.478 120.885 121.300 0.104 0.000 2.842 64 W HA 0.331 4.994 4.660 0.004 0.000 0.267 64 W C 0.402 176.918 176.519 -0.004 0.000 1.219 64 W CA -0.080 57.288 57.345 0.038 0.000 1.458 64 W CB 0.480 29.971 29.460 0.051 0.000 1.006 64 W HN -0.024 nan 8.180 nan 0.000 0.603 65 c N -0.699 118.003 118.600 0.169 0.000 3.171 65 c HA 0.668 5.241 4.570 0.004 0.000 0.308 65 c C -0.638 173.454 174.090 0.003 0.000 1.334 65 c CA -1.306 55.060 56.329 0.063 0.000 1.473 65 c CB 1.024 43.542 42.510 0.013 0.000 1.866 65 c HN 0.136 nan 8.230 nan 0.000 0.465 66 N N 0.823 119.509 118.700 -0.024 0.000 2.419 66 N HA 0.484 5.226 4.740 0.004 0.000 0.277 66 N C 0.064 175.542 175.510 -0.053 0.000 1.006 66 N CA -0.092 52.943 53.050 -0.025 0.000 0.923 66 N CB 1.112 39.596 38.487 -0.007 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 2.008 122.396 120.400 -0.019 0.000 2.469 67 D HA 0.206 4.848 4.640 0.004 0.000 0.213 67 D C 1.205 177.521 176.300 0.027 0.000 1.135 67 D CA 0.386 54.387 54.000 0.001 0.000 0.834 67 D CB -0.240 40.609 40.800 0.082 0.000 1.009 67 D HN 0.682 nan 8.370 nan 0.000 0.507 68 G N 2.202 111.012 108.800 0.016 0.000 2.507 68 G HA2 -0.462 3.500 3.960 0.004 0.000 0.240 68 G HA3 -0.462 3.500 3.960 0.004 0.000 0.240 68 G C 1.118 176.031 174.900 0.022 0.000 1.119 68 G CA 0.803 45.912 45.100 0.015 0.000 0.664 68 G HN 0.615 nan 8.290 nan 0.000 0.516 69 K N 0.456 120.881 120.400 0.040 0.000 2.374 69 K HA 0.336 4.658 4.320 0.004 0.000 0.196 69 K C 0.171 176.805 176.600 0.056 0.000 1.023 69 K CA 0.764 57.077 56.287 0.044 0.000 1.103 69 K CB 0.250 32.779 32.500 0.048 0.000 0.848 69 K HN 0.280 nan 8.250 nan 0.000 0.528 70 T N 4.379 118.963 114.554 0.050 0.000 2.743 70 T HA 0.270 4.622 4.350 0.004 0.000 0.293 70 T C -2.528 172.167 174.700 -0.008 0.000 0.945 70 T CA -1.518 60.602 62.100 0.034 0.000 1.030 70 T CB 1.307 70.187 68.868 0.021 0.000 0.912 70 T HN 0.111 nan 8.240 nan 0.000 0.483 71 P HA 0.318 nan 4.420 nan 0.000 0.275 71 P C 0.910 178.173 177.300 -0.062 0.000 1.228 71 P CA 0.001 63.085 63.100 -0.028 0.000 0.786 71 P CB 0.381 32.071 31.700 -0.016 0.000 0.927 72 G N 0.961 109.724 108.800 -0.061 0.000 2.283 72 G HA2 -0.081 3.882 3.960 0.004 0.000 0.280 72 G HA3 -0.081 3.882 3.960 0.004 0.000 0.280 72 G C 0.403 175.225 174.900 -0.129 0.000 1.029 72 G CA 0.183 45.235 45.100 -0.079 0.000 0.840 72 G HN 0.866 nan 8.290 nan 0.000 0.505 73 A N -1.329 121.414 122.820 -0.128 0.000 2.264 73 A HA 0.967 5.290 4.320 0.004 0.000 0.304 73 A C 0.684 178.180 177.584 -0.147 0.000 1.100 73 A CA 0.134 52.057 52.037 -0.190 0.000 0.839 73 A CB 1.509 20.420 19.000 -0.149 0.000 1.121 73 A HN 1.843 nan 8.150 nan 0.000 0.496 74 V N -1.360 118.442 119.914 -0.186 0.000 3.158 74 V HA 0.793 4.915 4.120 0.004 0.000 0.315 74 V C -0.495 175.532 176.094 -0.112 0.000 1.148 74 V CA -0.843 61.384 62.300 -0.122 0.000 1.042 74 V CB 2.048 33.806 31.823 -0.109 0.000 1.101 74 V HN 0.855 nan 8.190 nan 0.000 0.448 75 N N 0.129 118.790 118.700 -0.064 0.000 2.750 75 N HA 0.535 5.278 4.740 0.004 0.000 0.253 75 N C 0.398 175.853 175.510 -0.092 0.000 1.408 75 N CA 0.222 53.250 53.050 -0.035 0.000 0.780 75 N CB 1.074 39.573 38.487 0.019 0.000 1.191 75 N HN 1.029 nan 8.380 nan 0.000 0.511 76 A N 0.396 123.148 122.820 -0.114 0.000 2.067 76 A HA -0.044 4.279 4.320 0.004 0.000 0.219 76 A C 1.791 179.176 177.584 -0.332 0.000 1.158 76 A CA 0.974 52.910 52.037 -0.169 0.000 0.661 76 A CB -0.410 18.555 19.000 -0.058 0.000 0.801 76 A HN 0.660 nan 8.150 nan 0.000 0.452 77 c N -1.644 116.893 118.600 -0.105 0.000 2.562 77 c HA 0.214 4.786 4.570 0.004 0.000 0.266 77 c C 0.624 174.610 174.090 -0.175 0.000 1.382 77 c CA 0.267 56.532 56.329 -0.107 0.000 1.742 77 c CB -1.938 40.615 42.510 0.070 0.000 1.812 77 c HN 0.822 nan 8.230 nan 0.000 0.559 78 H N -1.085 118.038 119.070 0.088 0.000 2.819 78 H HA -0.130 4.429 4.556 0.005 0.000 0.315 78 H C -0.472 174.879 175.328 0.038 0.000 1.242 78 H CA 0.217 56.295 56.048 0.051 0.000 1.157 78 H CB -1.846 27.942 29.762 0.042 0.000 1.451 78 H HN 0.447 nan 8.280 nan 0.000 0.430 79 L N -0.228 121.051 121.223 0.093 0.000 2.393 79 L HA 0.454 4.797 4.340 0.004 0.000 0.260 79 L C 0.370 177.249 176.870 0.014 0.000 1.002 79 L CA -0.971 53.902 54.840 0.055 0.000 0.818 79 L CB 2.155 44.239 42.059 0.041 0.000 1.369 79 L HN 0.217 nan 8.230 nan 0.000 0.412 80 S N -0.318 115.378 115.700 -0.006 0.000 2.576 80 S HA 0.057 4.529 4.470 0.004 0.000 0.276 80 S C 1.100 175.632 174.600 -0.112 0.000 1.339 80 S CA -0.619 57.552 58.200 -0.048 0.000 1.039 80 S CB 0.948 64.126 63.200 -0.037 0.000 0.902 80 S HN 0.714 nan 8.310 nan 0.000 0.516 81 c N 3.390 121.849 118.600 -0.235 0.000 2.419 81 c HA -0.013 4.559 4.570 0.004 0.000 0.283 81 c C 3.036 176.892 174.090 -0.391 0.000 1.373 81 c CA 0.960 56.979 56.329 -0.516 0.000 1.781 81 c CB -1.914 39.859 42.510 -1.227 0.000 1.886 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.078 116.656 115.700 -0.203 0.000 2.400 82 S HA -0.153 4.320 4.470 0.004 0.000 0.232 82 S C 2.021 176.603 174.600 -0.030 0.000 1.025 82 S CA 1.491 59.647 58.200 -0.073 0.000 0.993 82 S CB -0.245 62.935 63.200 -0.033 0.000 0.808 82 S HN 0.651 nan 8.310 nan 0.000 0.478 83 A N 0.970 123.768 122.820 -0.036 0.000 2.019 83 A HA 0.100 4.423 4.320 0.004 0.000 0.219 83 A C 1.876 179.475 177.584 0.025 0.000 1.164 83 A CA 1.110 53.148 52.037 0.001 0.000 0.644 83 A CB -0.553 18.450 19.000 0.006 0.000 0.805 83 A HN 0.611 nan 8.150 nan 0.000 0.449 84 L N -0.882 120.355 121.223 0.024 0.000 2.612 84 L HA 0.171 4.514 4.340 0.004 0.000 0.230 84 L C 0.949 177.889 176.870 0.118 0.000 1.140 84 L CA 0.053 54.945 54.840 0.087 0.000 0.896 84 L CB -0.074 42.062 42.059 0.130 0.000 1.065 84 L HN 0.312 nan 8.230 nan 0.000 0.447 85 L N -1.010 120.270 121.223 0.095 0.000 2.959 85 L HA 0.220 4.562 4.340 0.004 0.000 0.259 85 L C 0.566 177.479 176.870 0.072 0.000 1.185 85 L CA -0.131 54.774 54.840 0.109 0.000 0.998 85 L CB 0.288 42.426 42.059 0.132 0.000 1.337 85 L HN 0.282 nan 8.230 nan 0.000 0.555 86 Q N 0.093 119.929 119.800 0.059 0.000 2.382 86 Q HA 0.035 4.378 4.340 0.004 0.000 0.229 86 Q C 0.165 176.196 176.000 0.051 0.000 1.006 86 Q CA -0.444 55.386 55.803 0.045 0.000 0.916 86 Q CB 1.290 30.050 28.738 0.037 0.000 1.235 86 Q HN 0.022 nan 8.270 nan 0.000 0.512 87 D N 0.200 120.619 120.400 0.032 0.000 2.183 87 D HA -0.099 4.543 4.640 0.004 0.000 0.203 87 D C 0.191 176.529 176.300 0.063 0.000 0.969 87 D CA 0.901 54.914 54.000 0.021 0.000 0.842 87 D CB 0.050 40.829 40.800 -0.036 0.000 0.957 87 D HN 0.368 nan 8.370 nan 0.000 0.484 88 N N 1.280 120.011 118.700 0.053 0.000 2.430 88 N HA 0.023 4.765 4.740 0.004 0.000 0.265 88 N C 0.867 176.423 175.510 0.077 0.000 1.100 88 N CA -0.104 52.986 53.050 0.068 0.000 0.961 88 N CB 0.955 39.464 38.487 0.036 0.000 1.075 88 N HN 0.100 nan 8.380 nan 0.000 0.478 89 I N 1.454 122.081 120.570 0.095 0.000 3.810 89 I HA 0.213 4.386 4.170 0.004 0.000 0.322 89 I C 1.530 177.654 176.117 0.013 0.000 1.288 89 I CA -0.288 61.036 61.300 0.041 0.000 1.143 89 I CB 0.073 38.056 38.000 -0.028 0.000 1.012 89 I HN 0.347 nan 8.210 nan 0.000 0.423 90 A N 1.848 124.675 122.820 0.011 0.000 1.908 90 A HA -0.215 4.107 4.320 0.004 0.000 0.218 90 A C 1.945 179.523 177.584 -0.012 0.000 1.181 90 A CA 2.242 54.272 52.037 -0.012 0.000 0.627 90 A CB -0.571 18.425 19.000 -0.007 0.000 0.818 90 A HN 0.507 nan 8.150 nan 0.000 0.445 91 D N -0.176 120.230 120.400 0.010 0.000 2.144 91 D HA -0.003 4.640 4.640 0.004 0.000 0.200 91 D C 2.259 178.577 176.300 0.030 0.000 0.978 91 D CA 1.393 55.403 54.000 0.017 0.000 0.833 91 D CB -0.417 40.399 40.800 0.027 0.000 0.961 91 D HN 0.426 nan 8.370 nan 0.000 0.470 92 A N 0.733 123.589 122.820 0.060 0.000 1.933 92 A HA -0.128 4.195 4.320 0.004 0.000 0.218 92 A C 2.534 180.198 177.584 0.133 0.000 1.175 92 A CA 1.082 53.200 52.037 0.135 0.000 0.628 92 A CB -0.685 18.404 19.000 0.148 0.000 0.814 92 A HN 0.136 nan 8.150 nan 0.000 0.444 93 V N -0.247 119.696 119.914 0.049 0.000 2.358 93 V HA -0.217 3.905 4.120 0.004 0.000 0.246 93 V C 3.060 179.021 176.094 -0.222 0.000 1.047 93 V CA 1.833 64.065 62.300 -0.113 0.000 1.035 93 V CB -1.133 30.597 31.823 -0.155 0.000 0.658 93 V HN 0.612 nan 8.190 nan 0.000 0.452 94 A N -1.227 121.510 122.820 -0.138 0.000 1.940 94 A HA -0.306 4.016 4.320 0.004 0.000 0.219 94 A C 2.407 179.914 177.584 -0.128 0.000 1.176 94 A CA 2.209 54.161 52.037 -0.141 0.000 0.631 94 A CB -1.132 17.829 19.000 -0.065 0.000 0.814 94 A HN 0.617 nan 8.150 nan 0.000 0.446 95 c N -0.993 117.559 118.600 -0.079 0.000 2.476 95 c HA 0.194 4.766 4.570 0.004 0.000 0.278 95 c C 3.184 177.174 174.090 -0.167 0.000 1.274 95 c CA 1.023 57.310 56.329 -0.069 0.000 1.713 95 c CB -1.287 41.233 42.510 0.016 0.000 2.039 95 c HN 0.689 nan 8.230 nan 0.000 0.484 96 A N 0.407 123.122 122.820 -0.175 0.000 1.940 96 A HA -0.213 4.110 4.320 0.004 0.000 0.219 96 A C 2.186 179.656 177.584 -0.189 0.000 1.176 96 A CA 1.969 53.876 52.037 -0.216 0.000 0.631 96 A CB -0.592 18.013 19.000 -0.658 0.000 0.814 96 A HN 0.775 nan 8.150 nan 0.000 0.446 97 K N -0.999 119.200 120.400 -0.335 0.000 2.057 97 K HA -0.172 4.151 4.320 0.004 0.000 0.207 97 K C 2.331 178.904 176.600 -0.044 0.000 1.049 97 K CA 1.527 57.612 56.287 -0.336 0.000 0.931 97 K CB -0.147 31.915 32.500 -0.729 0.000 0.714 97 K HN 0.373 nan 8.250 nan 0.000 0.440 98 R N 1.403 121.843 120.500 -0.100 0.000 2.081 98 R HA -0.108 4.235 4.340 0.004 0.000 0.235 98 R C 1.881 178.088 176.300 -0.154 0.000 1.131 98 R CA 1.384 57.461 56.100 -0.038 0.000 0.960 98 R CB -0.802 29.495 30.300 -0.006 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 0.757 120.371 119.914 -0.500 0.000 2.252 99 V HA -0.266 3.856 4.120 0.004 0.000 0.249 99 V C 2.266 178.163 176.094 -0.329 0.000 1.056 99 V CA 2.021 63.743 62.300 -0.963 0.000 1.022 99 V CB -0.744 30.354 31.823 -1.208 0.000 0.641 99 V HN 0.487 nan 8.190 nan 0.000 0.445 100 V N -1.548 118.329 119.914 -0.062 0.000 3.444 100 V HA -0.017 4.106 4.120 0.004 0.000 0.271 100 V C 2.120 178.252 176.094 0.063 0.000 1.188 100 V CA 1.229 63.560 62.300 0.051 0.000 1.168 100 V CB -1.038 30.897 31.823 0.186 0.000 0.810 100 V HN 0.429 nan 8.190 nan 0.000 0.500 101 R N 0.343 120.892 120.500 0.083 0.000 2.276 101 R HA 0.096 4.439 4.340 0.004 0.000 0.203 101 R C 0.223 176.557 176.300 0.058 0.000 1.017 101 R CA 0.421 56.568 56.100 0.079 0.000 1.010 101 R CB -0.102 30.264 30.300 0.111 0.000 0.900 101 R HN 0.535 nan 8.270 nan 0.000 0.469 102 D N -0.126 120.314 120.400 0.066 0.000 2.354 102 D HA 0.078 4.721 4.640 0.004 0.000 0.247 102 D C -1.462 174.846 176.300 0.013 0.000 1.138 102 D CA -2.009 52.031 54.000 0.066 0.000 0.958 102 D CB 0.777 41.659 40.800 0.136 0.000 1.144 102 D HN -0.225 nan 8.370 nan 0.000 0.458 103 P HA -0.147 nan 4.420 nan 0.000 0.216 103 P C 0.941 178.221 177.300 -0.034 0.000 1.150 103 P CA 1.349 64.438 63.100 -0.018 0.000 0.843 103 P CB 0.235 31.925 31.700 -0.017 0.000 0.787 104 Q N -1.042 118.733 119.800 -0.040 0.000 2.291 104 Q HA 0.029 4.372 4.340 0.004 0.000 0.205 104 Q C 1.469 177.417 176.000 -0.087 0.000 0.970 104 Q CA 0.816 56.586 55.803 -0.055 0.000 0.876 104 Q CB -0.530 28.172 28.738 -0.060 0.000 0.935 104 Q HN 0.249 nan 8.270 nan 0.000 0.455 105 G N 1.407 110.155 108.800 -0.087 0.000 2.574 105 G HA2 -0.381 3.582 3.960 0.004 0.000 0.286 105 G HA3 -0.381 3.582 3.960 0.004 0.000 0.286 105 G C 0.523 175.326 174.900 -0.162 0.000 1.212 105 G CA 0.194 45.221 45.100 -0.122 0.000 0.979 105 G HN 0.350 nan 8.290 nan 0.000 0.557 106 I N 1.736 122.108 120.570 -0.331 0.000 2.567 106 I HA 0.024 4.197 4.170 0.004 0.000 0.257 106 I C 2.590 178.524 176.117 -0.305 0.000 1.184 106 I CA 1.763 62.773 61.300 -0.483 0.000 1.451 106 I CB -0.235 37.029 38.000 -1.225 0.000 1.089 106 I HN 0.477 nan 8.210 nan 0.000 0.441 107 R N 0.247 120.610 120.500 -0.227 0.000 2.357 107 R HA 0.018 4.361 4.340 0.004 0.000 0.202 107 R C 2.162 178.493 176.300 0.051 0.000 1.047 107 R CA 0.714 56.826 56.100 0.021 0.000 1.034 107 R CB -0.411 29.915 30.300 0.043 0.000 0.875 107 R HN 0.434 nan 8.270 nan 0.000 0.473 108 A N 0.439 123.232 122.820 -0.045 0.000 2.070 108 A HA -0.117 4.206 4.320 0.004 0.000 0.220 108 A C 0.275 177.750 177.584 -0.182 0.000 1.159 108 A CA 0.573 52.489 52.037 -0.202 0.000 0.656 108 A CB -0.088 18.602 19.000 -0.516 0.000 0.800 108 A HN 0.288 nan 8.150 nan 0.000 0.453 109 W N -0.449 120.869 121.300 0.029 0.000 2.291 109 W HA 0.370 5.032 4.660 0.004 0.000 0.312 109 W C 1.005 177.611 176.519 0.146 0.000 1.061 109 W CA -0.724 56.681 57.345 0.100 0.000 1.296 109 W CB 1.365 30.892 29.460 0.111 0.000 1.223 109 W HN 0.006 nan 8.180 nan 0.000 0.421 110 V N 4.808 124.892 119.914 0.284 0.000 2.626 110 V HA -0.242 3.880 4.120 0.004 0.000 0.252 110 V C 1.987 178.198 176.094 0.194 0.000 1.067 110 V CA 2.720 65.142 62.300 0.204 0.000 1.081 110 V CB -0.277 31.619 31.823 0.123 0.000 0.686 110 V HN 0.614 nan 8.190 nan 0.000 0.468 111 A N -0.853 122.105 122.820 0.231 0.000 1.978 111 A HA -0.279 4.044 4.320 0.004 0.000 0.220 111 A C 1.917 179.566 177.584 0.109 0.000 1.170 111 A CA 1.980 54.105 52.037 0.147 0.000 0.636 111 A CB -1.048 18.079 19.000 0.212 0.000 0.810 111 A HN 0.892 nan 8.150 nan 0.000 0.448 112 W N 0.599 121.935 121.300 0.060 0.000 2.381 112 W HA -0.141 4.522 4.660 0.005 0.000 0.301 112 W C 2.326 178.821 176.519 -0.040 0.000 1.205 112 W CA 1.799 59.136 57.345 -0.013 0.000 1.285 112 W CB -0.113 29.342 29.460 -0.009 0.000 1.133 112 W HN 0.238 nan 8.180 nan 0.000 0.521 113 R N 0.021 120.590 120.500 0.116 0.000 2.081 113 R HA -0.177 4.166 4.340 0.004 0.000 0.235 113 R C 1.883 178.034 176.300 -0.249 0.000 1.131 113 R CA 1.750 57.783 56.100 -0.112 0.000 0.960 113 R CB -0.739 29.610 30.300 0.081 0.000 0.856 113 R HN 0.224 nan 8.270 nan 0.000 0.436 114 N N 0.144 118.738 118.700 -0.177 0.000 2.216 114 N HA -0.089 4.654 4.740 0.004 0.000 0.183 114 N C 1.524 176.825 175.510 -0.348 0.000 1.017 114 N CA 1.123 54.040 53.050 -0.221 0.000 0.861 114 N CB 0.026 38.407 38.487 -0.177 0.000 0.986 114 N HN 0.172 nan 8.380 nan 0.000 0.428 115 R N -0.945 119.287 120.500 -0.447 0.000 2.307 115 R HA 0.307 4.650 4.340 0.004 0.000 0.200 115 R C 1.196 177.207 176.300 -0.481 0.000 0.893 115 R CA 0.202 55.928 56.100 -0.623 0.000 1.042 115 R CB 0.087 29.732 30.300 -1.091 0.000 1.059 115 R HN 0.268 nan 8.270 nan 0.000 0.530 116 c N -0.139 118.119 118.600 -0.570 0.000 2.878 116 c HA 0.192 4.764 4.570 0.004 0.000 0.490 116 c C 1.239 174.863 174.090 -0.778 0.000 1.339 116 c CA -0.462 55.509 56.329 -0.597 0.000 2.353 116 c CB 0.117 42.207 42.510 -0.700 0.000 3.174 116 c HN 0.376 nan 8.230 nan 0.000 0.569 117 Q N 2.073 121.128 119.800 -1.242 0.000 2.286 117 Q HA 0.003 4.346 4.340 0.004 0.000 0.290 117 Q C -0.072 175.667 176.000 -0.435 0.000 1.049 117 Q CA 0.939 56.124 55.803 -1.029 0.000 0.923 117 Q CB -0.067 28.036 28.738 -1.057 0.000 1.183 117 Q HN 0.665 nan 8.270 nan 0.000 0.383 118 N N 1.414 119.964 118.700 -0.250 0.000 2.714 118 N HA -0.220 4.523 4.740 0.004 0.000 0.250 118 N C -1.052 174.393 175.510 -0.108 0.000 1.117 118 N CA 0.602 53.578 53.050 -0.125 0.000 0.719 118 N CB -0.290 38.134 38.487 -0.104 0.000 1.081 118 N HN 0.523 nan 8.380 nan 0.000 0.557 119 R N 0.364 120.796 120.500 -0.113 0.000 2.856 119 R HA 0.292 4.634 4.340 0.004 0.000 0.258 119 R C -0.428 175.871 176.300 -0.002 0.000 1.066 119 R CA -0.757 55.307 56.100 -0.059 0.000 1.045 119 R CB 0.528 30.798 30.300 -0.050 0.000 1.178 119 R HN 0.005 nan 8.270 nan 0.000 0.499 120 D N 1.808 122.218 120.400 0.016 0.000 2.402 120 D HA 0.051 4.694 4.640 0.004 0.000 0.235 120 D C 0.902 177.250 176.300 0.080 0.000 1.226 120 D CA -0.184 53.836 54.000 0.033 0.000 0.918 120 D CB 0.714 41.521 40.800 0.011 0.000 1.043 120 D HN 0.349 nan 8.370 nan 0.000 0.506 121 V N 1.993 121.988 119.914 0.136 0.000 3.633 121 V HA 0.165 4.288 4.120 0.004 0.000 0.283 121 V C 1.868 178.110 176.094 0.248 0.000 1.305 121 V CA 0.025 62.503 62.300 0.297 0.000 1.153 121 V CB -0.556 31.450 31.823 0.305 0.000 0.950 121 V HN 0.300 nan 8.190 nan 0.000 0.432 122 R N 1.833 122.401 120.500 0.113 0.000 2.152 122 R HA -0.191 4.152 4.340 0.004 0.000 0.232 122 R C 2.402 178.725 176.300 0.039 0.000 1.117 122 R CA 1.868 58.017 56.100 0.082 0.000 0.981 122 R CB -0.431 29.895 30.300 0.044 0.000 0.870 122 R HN 0.874 nan 8.270 nan 0.000 0.451 123 Q N -0.006 119.757 119.800 -0.063 0.000 2.197 123 Q HA -0.233 4.110 4.340 0.004 0.000 0.207 123 Q C 1.117 177.005 176.000 -0.187 0.000 0.984 123 Q CA 1.768 57.460 55.803 -0.186 0.000 0.869 123 Q CB -0.544 27.984 28.738 -0.349 0.000 0.906 123 Q HN 0.437 nan 8.270 nan 0.000 0.426 124 Y N 1.071 121.421 120.300 0.084 0.000 2.421 124 Y HA -0.059 4.493 4.550 0.003 0.000 0.292 124 Y C 2.237 178.178 175.900 0.068 0.000 1.136 124 Y CA 1.121 59.280 58.100 0.099 0.000 1.255 124 Y CB 0.257 38.800 38.460 0.137 0.000 0.991 124 Y HN 0.252 nan 8.280 nan 0.000 0.552 125 V N -2.047 117.969 119.914 0.170 0.000 3.528 125 V HA 0.119 4.241 4.120 0.004 0.000 0.294 125 V C 0.556 176.685 176.094 0.059 0.000 1.404 125 V CA -0.447 61.917 62.300 0.106 0.000 1.065 125 V CB -0.772 31.116 31.823 0.108 0.000 0.904 125 V HN 0.299 nan 8.190 nan 0.000 0.435 126 Q N 1.685 121.510 119.800 0.041 0.000 2.286 126 Q HA 0.376 4.719 4.340 0.004 0.000 0.290 126 Q C 1.004 177.014 176.000 0.017 0.000 1.049 126 Q CA 0.698 56.514 55.803 0.021 0.000 0.923 126 Q CB 0.477 29.218 28.738 0.004 0.000 1.183 126 Q HN 1.064 nan 8.270 nan 0.000 0.383 127 G N 2.253 111.062 108.800 0.015 0.000 2.155 127 G HA2 -0.313 3.649 3.960 0.004 0.000 0.257 127 G HA3 -0.313 3.649 3.960 0.004 0.000 0.257 127 G C 0.438 175.345 174.900 0.012 0.000 0.983 127 G CA 0.163 45.270 45.100 0.011 0.000 0.676 127 G HN 0.764 nan 8.290 nan 0.000 0.528 128 c N 0.044 118.654 118.600 0.016 0.000 2.696 128 c HA 0.539 5.112 4.570 0.004 0.000 0.264 128 c C 2.310 176.407 174.090 0.012 0.000 1.288 128 c CA 0.634 56.971 56.329 0.012 0.000 1.717 128 c CB -0.883 41.635 42.510 0.013 0.000 1.893 128 c HN 2.060 nan 8.230 nan 0.000 0.577 129 G N 1.195 110.003 108.800 0.015 0.000 2.160 129 G HA2 -0.156 3.807 3.960 0.004 0.000 0.244 129 G HA3 -0.156 3.807 3.960 0.004 0.000 0.244 129 G C 0.029 174.938 174.900 0.016 0.000 1.022 129 G CA 0.571 45.679 45.100 0.013 0.000 0.741 129 G HN 0.909 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556