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 1ftp_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKEFAGIKYK LDSQTNFEEY MKAIGVGAIE RKAGLALSPV IELEILDGDK DATA SEQUENCE FKLTSKTAIK NTEFTFKLGE EFDEETLDGR KVKSTITQDG PNKLVHEQKG DATA SEQUENCE DHPTIIIREF SKEQCVITIK LGDLVATRIY KAQ 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 0.000 176.046 176.094 -0.080 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.784 31.823 -0.066 0.000 1.184 2 K N 1.530 121.914 120.400 -0.027 0.000 2.152 2 K HA -0.178 4.149 4.320 0.011 0.000 0.206 2 K C 1.815 178.324 176.600 -0.152 0.000 1.048 2 K CA 1.906 58.196 56.287 0.004 0.000 0.933 2 K CB -0.089 32.425 32.500 0.024 0.000 0.721 2 K HN 0.764 nan 8.250 nan 0.000 0.447 3 E N 0.374 120.362 120.200 -0.354 0.000 2.401 3 E HA -0.193 4.163 4.350 0.011 0.000 0.199 3 E C 0.723 176.945 176.600 -0.629 0.000 1.023 3 E CA 1.132 57.220 56.400 -0.520 0.000 0.859 3 E CB -0.176 29.127 29.700 -0.661 0.000 0.780 3 E HN 0.393 nan 8.360 nan 0.000 0.523 4 F N 1.134 121.027 119.950 -0.095 0.000 2.678 4 F HA 0.411 4.944 4.527 0.011 0.000 0.305 4 F C 1.229 176.991 175.800 -0.064 0.000 1.090 4 F CA -0.383 57.572 58.000 -0.075 0.000 1.272 4 F CB 0.053 38.966 39.000 -0.145 0.000 1.060 4 F HN -0.051 nan 8.300 nan 0.000 0.576 5 A N 0.398 123.229 122.820 0.018 0.000 2.498 5 A HA 0.434 4.760 4.320 0.011 0.000 0.239 5 A C 1.654 179.252 177.584 0.024 0.000 1.068 5 A CA 0.704 52.760 52.037 0.031 0.000 0.766 5 A CB -0.590 18.422 19.000 0.020 0.000 1.003 5 A HN 0.976 nan 8.150 nan 0.000 0.497 6 G N 0.917 109.734 108.800 0.027 0.000 2.184 6 G HA2 -0.230 3.736 3.960 0.011 0.000 0.264 6 G HA3 -0.230 3.736 3.960 0.011 0.000 0.264 6 G C 0.187 175.078 174.900 -0.016 0.000 0.975 6 G CA 0.458 45.560 45.100 0.003 0.000 0.642 6 G HN 0.817 nan 8.290 nan 0.000 0.536 7 I N 0.421 120.982 120.570 -0.015 0.000 2.472 7 I HA 0.381 4.558 4.170 0.011 0.000 0.290 7 I C 0.331 176.329 176.117 -0.198 0.000 1.016 7 I CA -0.372 60.829 61.300 -0.165 0.000 1.348 7 I CB 1.340 39.166 38.000 -0.289 0.000 1.417 7 I HN -0.073 nan 8.210 nan 0.000 0.521 8 K N 6.097 126.351 120.400 -0.243 0.000 2.316 8 K HA 0.429 4.756 4.320 0.011 0.000 0.267 8 K C -1.528 174.982 176.600 -0.149 0.000 1.025 8 K CA -0.326 55.896 56.287 -0.107 0.000 0.896 8 K CB 0.928 33.409 32.500 -0.032 0.000 1.124 8 K HN 0.275 nan 8.250 nan 0.000 0.451 9 Y N 1.478 121.826 120.300 0.080 0.000 2.360 9 Y HA 0.363 4.919 4.550 0.010 0.000 0.337 9 Y C 0.274 176.288 175.900 0.189 0.000 1.039 9 Y CA -0.796 57.374 58.100 0.116 0.000 1.109 9 Y CB 1.383 39.902 38.460 0.099 0.000 1.201 9 Y HN 0.248 nan 8.280 nan 0.000 0.458 10 K N 3.394 123.985 120.400 0.318 0.000 2.221 10 K HA 0.377 4.703 4.320 0.011 0.000 0.258 10 K C -0.951 175.720 176.600 0.118 0.000 0.944 10 K CA -1.099 55.326 56.287 0.230 0.000 0.823 10 K CB 1.388 33.952 32.500 0.106 0.000 1.113 10 K HN 0.752 nan 8.250 nan 0.000 0.431 11 L N 3.674 124.852 121.223 -0.075 0.000 2.640 11 L HA -0.097 4.249 4.340 0.011 0.000 0.280 11 L C 0.420 177.116 176.870 -0.290 0.000 1.229 11 L CA 1.197 55.710 54.840 -0.546 0.000 0.919 11 L CB 0.389 42.110 42.059 -0.564 0.000 1.168 11 L HN 0.833 nan 8.230 nan 0.000 0.496 12 D N 0.879 121.095 120.400 -0.308 0.000 2.597 12 D HA 0.191 4.837 4.640 0.011 0.000 0.261 12 D C -0.088 176.111 176.300 -0.169 0.000 1.023 12 D CA 0.918 54.818 54.000 -0.166 0.000 0.927 12 D CB 0.614 41.357 40.800 -0.095 0.000 1.168 12 D HN 0.691 nan 8.370 nan 0.000 0.491 13 S N -1.146 114.422 115.700 -0.220 0.000 2.643 13 S HA 0.600 5.076 4.470 0.011 0.000 0.270 13 S C -1.776 172.703 174.600 -0.202 0.000 1.166 13 S CA -0.939 57.160 58.200 -0.168 0.000 0.815 13 S CB 1.906 65.045 63.200 -0.102 0.000 1.139 13 S HN 0.198 nan 8.310 nan 0.000 0.472 14 Q N -0.644 119.076 119.800 -0.134 0.000 2.647 14 Q HA 0.635 4.981 4.340 0.011 0.000 0.283 14 Q C -1.725 174.255 176.000 -0.033 0.000 0.943 14 Q CA -1.044 54.690 55.803 -0.115 0.000 0.813 14 Q CB 1.425 30.054 28.738 -0.182 0.000 1.477 14 Q HN 0.979 nan 8.270 nan 0.000 0.393 15 T N -0.871 113.681 114.554 -0.003 0.000 2.861 15 T HA 0.452 4.808 4.350 0.011 0.000 0.287 15 T C 0.166 174.909 174.700 0.071 0.000 1.003 15 T CA -0.385 61.731 62.100 0.025 0.000 0.977 15 T CB 1.163 70.033 68.868 0.003 0.000 0.996 15 T HN 0.824 nan 8.240 nan 0.000 0.448 16 N N -0.219 118.527 118.700 0.076 0.000 2.693 16 N HA -0.188 4.559 4.740 0.011 0.000 0.249 16 N C -0.061 175.542 175.510 0.154 0.000 1.119 16 N CA 0.800 53.902 53.050 0.086 0.000 0.717 16 N CB -1.435 37.087 38.487 0.060 0.000 1.071 16 N HN 0.715 nan 8.380 nan 0.000 0.555 17 F N 0.601 120.565 119.950 0.023 0.000 2.234 17 F HA 0.131 4.664 4.527 0.010 0.000 0.296 17 F C 2.133 177.988 175.800 0.093 0.000 1.089 17 F CA 1.618 59.654 58.000 0.059 0.000 1.343 17 F CB -0.019 38.994 39.000 0.021 0.000 1.040 17 F HN 0.289 nan 8.300 nan 0.000 0.498 18 E N -0.036 120.131 120.200 -0.056 0.000 2.106 18 E HA -0.216 4.141 4.350 0.011 0.000 0.192 18 E C 1.880 178.384 176.600 -0.160 0.000 0.984 18 E CA 1.334 57.644 56.400 -0.151 0.000 0.806 18 E CB 0.046 29.722 29.700 -0.040 0.000 0.750 18 E HN 0.366 nan 8.360 nan 0.000 0.458 19 E N -0.233 119.923 120.200 -0.073 0.000 2.077 19 E HA -0.210 4.147 4.350 0.011 0.000 0.193 19 E C 1.640 178.188 176.600 -0.087 0.000 0.989 19 E CA 1.249 57.613 56.400 -0.060 0.000 0.800 19 E CB -0.437 29.258 29.700 -0.007 0.000 0.746 19 E HN 0.414 nan 8.360 nan 0.000 0.452 20 Y N 0.503 120.684 120.300 -0.199 0.000 2.145 20 Y HA -0.190 4.368 4.550 0.013 0.000 0.286 20 Y C 2.006 177.724 175.900 -0.304 0.000 1.145 20 Y CA 1.653 59.620 58.100 -0.221 0.000 1.148 20 Y CB -0.150 38.212 38.460 -0.164 0.000 0.981 20 Y HN -0.025 nan 8.280 nan 0.000 0.507 21 M N 0.164 119.446 119.600 -0.530 0.000 2.117 21 M HA -0.240 4.247 4.480 0.011 0.000 0.262 21 M C 2.340 178.385 176.300 -0.424 0.000 1.065 21 M CA 2.033 56.993 55.300 -0.568 0.000 1.114 21 M CB -0.374 31.931 32.600 -0.491 0.000 1.361 21 M HN 0.211 nan 8.290 nan 0.000 0.408 22 K N 0.434 120.652 120.400 -0.303 0.000 2.057 22 K HA -0.136 4.191 4.320 0.011 0.000 0.207 22 K C 1.932 178.383 176.600 -0.248 0.000 1.049 22 K CA 1.508 57.665 56.287 -0.216 0.000 0.931 22 K CB -0.107 32.308 32.500 -0.142 0.000 0.714 22 K HN 0.285 nan 8.250 nan 0.000 0.440 23 A N 1.452 124.089 122.820 -0.305 0.000 1.940 23 A HA -0.134 4.192 4.320 0.011 0.000 0.219 23 A C 1.925 179.217 177.584 -0.487 0.000 1.176 23 A CA 1.724 53.570 52.037 -0.318 0.000 0.631 23 A CB -0.756 18.074 19.000 -0.283 0.000 0.814 23 A HN 0.561 nan 8.150 nan 0.000 0.446 24 I N -4.257 115.898 120.570 -0.692 0.000 3.810 24 I HA 0.484 4.661 4.170 0.011 0.000 0.322 24 I C 1.059 176.926 176.117 -0.416 0.000 1.288 24 I CA 0.467 61.251 61.300 -0.861 0.000 1.143 24 I CB -0.432 37.022 38.000 -0.910 0.000 1.012 24 I HN 0.348 nan 8.210 nan 0.000 0.423 25 G N 1.425 110.056 108.800 -0.283 0.000 2.137 25 G HA2 -0.207 3.759 3.960 0.011 0.000 0.237 25 G HA3 -0.207 3.759 3.960 0.011 0.000 0.237 25 G C 0.091 174.912 174.900 -0.131 0.000 1.002 25 G CA 0.056 45.068 45.100 -0.147 0.000 0.702 25 G HN 0.300 nan 8.290 nan 0.000 0.515 26 V N 0.973 120.783 119.914 -0.173 0.000 2.572 26 V HA 0.528 4.654 4.120 0.011 0.000 0.291 26 V C 1.672 177.709 176.094 -0.094 0.000 1.039 26 V CA 0.300 62.523 62.300 -0.128 0.000 1.055 26 V CB 0.979 32.709 31.823 -0.155 0.000 0.969 26 V HN 0.769 nan 8.190 nan 0.000 0.482 27 G N 3.218 111.981 108.800 -0.061 0.000 2.664 27 G HA2 0.338 4.304 3.960 0.011 0.000 0.242 27 G HA3 0.338 4.304 3.960 0.011 0.000 0.242 27 G C 1.128 176.002 174.900 -0.043 0.000 1.225 27 G CA 0.107 45.180 45.100 -0.045 0.000 0.849 27 G HN 1.067 nan 8.290 nan 0.000 0.581 28 A N 0.937 123.736 122.820 -0.035 0.000 1.892 28 A HA -0.130 4.197 4.320 0.011 0.000 0.218 28 A C 2.365 179.937 177.584 -0.021 0.000 1.188 28 A CA 1.620 53.639 52.037 -0.030 0.000 0.631 28 A CB -0.415 18.571 19.000 -0.024 0.000 0.822 28 A HN 0.614 nan 8.150 nan 0.000 0.447 29 I N -0.997 119.565 120.570 -0.015 0.000 2.439 29 I HA -0.179 3.997 4.170 0.011 0.000 0.251 29 I C 2.339 178.454 176.117 -0.003 0.000 1.139 29 I CA 1.301 62.597 61.300 -0.007 0.000 1.438 29 I CB -0.211 37.787 38.000 -0.003 0.000 1.085 29 I HN 0.330 nan 8.210 nan 0.000 0.427 30 E N 0.515 120.710 120.200 -0.009 0.000 2.150 30 E HA -0.142 4.215 4.350 0.011 0.000 0.193 30 E C 2.220 178.817 176.600 -0.005 0.000 0.985 30 E CA 0.840 57.238 56.400 -0.004 0.000 0.814 30 E CB -0.040 29.653 29.700 -0.012 0.000 0.752 30 E HN 0.312 nan 8.360 nan 0.000 0.466 31 R N 0.644 121.129 120.500 -0.025 0.000 2.073 31 R HA -0.054 4.292 4.340 0.011 0.000 0.234 31 R C 2.178 178.481 176.300 0.004 0.000 1.134 31 R CA 1.142 57.222 56.100 -0.034 0.000 0.952 31 R CB -0.182 30.080 30.300 -0.064 0.000 0.850 31 R HN 0.062 nan 8.270 nan 0.000 0.433 32 K N 0.531 120.934 120.400 0.006 0.000 2.009 32 K HA -0.132 4.195 4.320 0.011 0.000 0.210 32 K C 2.214 178.834 176.600 0.032 0.000 1.049 32 K CA 1.456 57.754 56.287 0.018 0.000 0.929 32 K CB -0.299 32.208 32.500 0.010 0.000 0.714 32 K HN 0.145 nan 8.250 nan 0.000 0.440 33 A N 1.208 124.046 122.820 0.030 0.000 1.892 33 A HA -0.169 4.158 4.320 0.011 0.000 0.218 33 A C 2.444 180.063 177.584 0.058 0.000 1.188 33 A CA 2.280 54.339 52.037 0.037 0.000 0.631 33 A CB -1.321 17.699 19.000 0.033 0.000 0.822 33 A HN 0.474 nan 8.150 nan 0.000 0.447 34 G N -0.538 108.308 108.800 0.077 0.000 2.462 34 G HA2 -0.121 3.845 3.960 0.011 0.000 0.220 34 G HA3 -0.121 3.845 3.960 0.011 0.000 0.220 34 G C 1.378 176.370 174.900 0.154 0.000 1.121 34 G CA 1.003 46.183 45.100 0.133 0.000 0.758 34 G HN 0.475 nan 8.290 nan 0.000 0.559 35 L N 0.245 121.539 121.223 0.119 0.000 2.492 35 L HA 0.206 4.553 4.340 0.011 0.000 0.223 35 L C 2.879 179.783 176.870 0.056 0.000 1.132 35 L CA 0.497 55.398 54.840 0.102 0.000 0.850 35 L CB -0.025 42.085 42.059 0.084 0.000 0.966 35 L HN 0.289 nan 8.230 nan 0.000 0.454 36 A N -0.048 122.801 122.820 0.050 0.000 2.178 36 A HA 0.257 4.583 4.320 0.011 0.000 0.211 36 A C 0.971 178.572 177.584 0.028 0.000 1.157 36 A CA 0.049 52.105 52.037 0.032 0.000 0.780 36 A CB -0.025 18.992 19.000 0.029 0.000 0.828 36 A HN 0.240 nan 8.150 nan 0.000 0.476 37 L N -0.608 120.638 121.223 0.038 0.000 2.360 37 L HA 0.463 4.809 4.340 0.011 0.000 0.271 37 L C 0.172 177.044 176.870 0.003 0.000 1.057 37 L CA -0.380 54.478 54.840 0.030 0.000 0.803 37 L CB 1.742 43.832 42.059 0.050 0.000 1.207 37 L HN -0.058 nan 8.230 nan 0.000 0.445 38 S N 1.571 117.274 115.700 0.004 0.000 2.112 38 S HA 0.323 4.800 4.470 0.011 0.000 0.151 38 S C -2.365 172.248 174.600 0.022 0.000 1.723 38 S CA -1.040 57.148 58.200 -0.019 0.000 1.263 38 S CB 0.457 63.644 63.200 -0.021 0.000 1.194 38 S HN 0.375 nan 8.310 nan 0.000 0.419 39 P HA 0.182 nan 4.420 nan 0.000 0.270 39 P C -0.700 176.713 177.300 0.188 0.000 1.223 39 P CA -0.256 62.915 63.100 0.119 0.000 0.785 39 P CB 0.608 32.403 31.700 0.157 0.000 0.923 40 V N 3.139 123.150 119.914 0.163 0.000 2.448 40 V HA 0.421 4.548 4.120 0.011 0.000 0.295 40 V C 0.477 176.650 176.094 0.130 0.000 1.025 40 V CA -0.571 61.829 62.300 0.167 0.000 0.859 40 V CB 1.156 33.042 31.823 0.106 0.000 0.988 40 V HN 0.437 nan 8.190 nan 0.000 0.431 41 I N 1.542 122.184 120.570 0.119 0.000 2.797 41 I HA 0.926 5.103 4.170 0.011 0.000 0.307 41 I C -0.580 175.605 176.117 0.114 0.000 1.033 41 I CA -0.534 60.786 61.300 0.033 0.000 1.071 41 I CB 2.242 40.137 38.000 -0.174 0.000 1.255 41 I HN 0.731 nan 8.210 nan 0.000 0.445 42 E N 3.206 123.461 120.200 0.092 0.000 2.380 42 E HA 0.415 4.771 4.350 0.011 0.000 0.281 42 E C -2.271 174.392 176.600 0.105 0.000 0.999 42 E CA -0.824 55.659 56.400 0.139 0.000 0.800 42 E CB 2.889 32.637 29.700 0.081 0.000 1.228 42 E HN 0.703 nan 8.360 nan 0.000 0.436 43 L N 2.594 123.903 121.223 0.143 0.000 2.309 43 L HA 0.539 4.886 4.340 0.011 0.000 0.282 43 L C -0.997 175.915 176.870 0.069 0.000 1.036 43 L CA 0.108 55.003 54.840 0.093 0.000 0.806 43 L CB 1.390 43.474 42.059 0.042 0.000 1.220 43 L HN 0.601 nan 8.230 nan 0.000 0.429 44 E N 4.809 125.047 120.200 0.063 0.000 2.293 44 E HA 0.465 4.821 4.350 0.011 0.000 0.270 44 E C -1.208 175.411 176.600 0.031 0.000 0.879 44 E CA -0.731 55.686 56.400 0.028 0.000 0.756 44 E CB 2.283 31.970 29.700 -0.021 0.000 1.208 44 E HN 0.474 nan 8.360 nan 0.000 0.428 45 I N 4.488 125.028 120.570 -0.049 0.000 2.304 45 I HA 0.254 4.431 4.170 0.011 0.000 0.291 45 I C 0.058 176.035 176.117 -0.234 0.000 1.018 45 I CA -0.142 61.029 61.300 -0.216 0.000 1.260 45 I CB 0.065 37.955 38.000 -0.184 0.000 1.390 45 I HN 0.372 nan 8.210 nan 0.000 0.475 46 L N 4.496 125.526 121.223 -0.323 0.000 2.805 46 L HA 0.344 4.691 4.340 0.011 0.000 0.242 46 L C 0.505 177.231 176.870 -0.239 0.000 1.180 46 L CA -1.025 53.672 54.840 -0.239 0.000 1.001 46 L CB 0.344 42.274 42.059 -0.215 0.000 1.864 46 L HN 0.551 nan 8.230 nan 0.000 0.551 47 D N 0.881 121.173 120.400 -0.180 0.000 2.479 47 D HA 0.087 4.734 4.640 0.011 0.000 0.257 47 D C 0.680 176.878 176.300 -0.170 0.000 1.230 47 D CA 0.813 54.724 54.000 -0.149 0.000 0.912 47 D CB 0.152 40.888 40.800 -0.107 0.000 1.130 47 D HN 0.714 nan 8.370 nan 0.000 0.515 48 G N 4.744 113.445 108.800 -0.165 0.000 2.595 48 G HA2 -0.354 3.612 3.960 0.011 0.000 0.297 48 G HA3 -0.354 3.612 3.960 0.011 0.000 0.297 48 G C 0.356 175.113 174.900 -0.239 0.000 1.181 48 G CA 0.502 45.506 45.100 -0.160 0.000 0.963 48 G HN 0.554 nan 8.290 nan 0.000 0.541 49 D N 2.122 122.386 120.400 -0.226 0.000 2.340 49 D HA 0.270 4.916 4.640 0.011 0.000 0.217 49 D C 0.966 177.004 176.300 -0.438 0.000 1.081 49 D CA 0.342 54.166 54.000 -0.293 0.000 0.842 49 D CB 0.280 41.005 40.800 -0.124 0.000 0.934 49 D HN 0.487 nan 8.370 nan 0.000 0.511 50 K N 0.249 120.394 120.400 -0.424 0.000 2.237 50 K HA 0.382 4.709 4.320 0.011 0.000 0.270 50 K C -0.475 175.682 176.600 -0.739 0.000 1.015 50 K CA -0.121 55.892 56.287 -0.457 0.000 0.949 50 K CB 0.857 33.183 32.500 -0.289 0.000 0.976 50 K HN -0.122 nan 8.250 nan 0.000 0.472 51 F N 0.880 120.442 119.950 -0.646 0.000 2.631 51 F HA 0.496 5.029 4.527 0.010 0.000 0.328 51 F C -0.041 175.283 175.800 -0.792 0.000 1.067 51 F CA -0.760 56.791 58.000 -0.749 0.000 0.969 51 F CB 1.881 40.237 39.000 -1.074 0.000 1.332 51 F HN 0.218 nan 8.300 nan 0.000 0.490 52 K N 1.888 122.154 120.400 -0.223 0.000 2.543 52 K HA 0.597 4.923 4.320 0.011 0.000 0.255 52 K C -2.268 174.288 176.600 -0.074 0.000 0.934 52 K CA -0.473 55.716 56.287 -0.162 0.000 0.810 52 K CB 2.110 34.534 32.500 -0.127 0.000 1.315 52 K HN 0.674 nan 8.250 nan 0.000 0.433 53 L N 2.872 123.965 121.223 -0.216 0.000 2.362 53 L HA 0.531 4.877 4.340 0.011 0.000 0.275 53 L C -0.249 176.435 176.870 -0.309 0.000 0.998 53 L CA -0.589 54.080 54.840 -0.285 0.000 0.820 53 L CB 2.237 44.002 42.059 -0.491 0.000 1.270 53 L HN 0.847 nan 8.230 nan 0.000 0.415 54 T N -1.148 113.328 114.554 -0.131 0.000 2.916 54 T HA 0.654 5.011 4.350 0.011 0.000 0.292 54 T C -0.630 174.064 174.700 -0.010 0.000 1.055 54 T CA -0.854 61.211 62.100 -0.059 0.000 1.009 54 T CB 2.005 70.863 68.868 -0.017 0.000 1.118 54 T HN 0.399 nan 8.240 nan 0.000 0.497 55 S N 0.424 116.145 115.700 0.034 0.000 2.677 55 S HA 0.584 5.060 4.470 0.011 0.000 0.283 55 S C -1.497 173.149 174.600 0.076 0.000 1.159 55 S CA -0.838 57.401 58.200 0.065 0.000 1.001 55 S CB 0.537 63.794 63.200 0.094 0.000 1.032 55 S HN 0.749 nan 8.310 nan 0.000 0.487 56 K N 2.389 122.836 120.400 0.078 0.000 2.378 56 K HA 0.679 5.005 4.320 0.011 0.000 0.252 56 K C -0.689 175.954 176.600 0.072 0.000 0.931 56 K CA -0.827 55.502 56.287 0.069 0.000 0.794 56 K CB 2.126 34.659 32.500 0.056 0.000 1.181 56 K HN 0.734 nan 8.250 nan 0.000 0.425 57 T N -2.433 112.159 114.554 0.064 0.000 2.865 57 T HA 0.490 4.847 4.350 0.011 0.000 0.294 57 T C 0.861 175.590 174.700 0.048 0.000 1.119 57 T CA -0.567 61.567 62.100 0.058 0.000 1.007 57 T CB 1.678 70.583 68.868 0.062 0.000 1.225 57 T HN 0.438 nan 8.240 nan 0.000 0.515 58 A N 0.634 123.479 122.820 0.041 0.000 1.972 58 A HA 0.090 4.416 4.320 0.011 0.000 0.219 58 A C 1.970 179.575 177.584 0.036 0.000 1.169 58 A CA 1.782 53.840 52.037 0.035 0.000 0.635 58 A CB -1.083 17.935 19.000 0.029 0.000 0.810 58 A HN 1.057 nan 8.150 nan 0.000 0.446 59 I N -4.386 116.208 120.570 0.040 0.000 3.860 59 I HA 0.394 4.570 4.170 0.011 0.000 0.319 59 I C 0.329 176.473 176.117 0.046 0.000 1.279 59 I CA 0.171 61.495 61.300 0.040 0.000 1.220 59 I CB 0.220 38.243 38.000 0.038 0.000 1.027 59 I HN 0.074 nan 8.210 nan 0.000 0.428 60 K N 1.144 121.575 120.400 0.053 0.000 2.569 60 K HA 0.407 4.733 4.320 0.011 0.000 0.259 60 K C -1.780 174.860 176.600 0.066 0.000 0.932 60 K CA -0.456 55.867 56.287 0.060 0.000 0.833 60 K CB 1.552 34.092 32.500 0.067 0.000 1.340 60 K HN 0.207 nan 8.250 nan 0.000 0.429 61 N N 1.699 120.438 118.700 0.066 0.000 2.354 61 N HA 0.346 5.093 4.740 0.011 0.000 0.287 61 N C -1.389 174.172 175.510 0.084 0.000 1.016 61 N CA -0.609 52.483 53.050 0.069 0.000 0.871 61 N CB 2.192 40.712 38.487 0.055 0.000 1.299 61 N HN 0.347 nan 8.380 nan 0.000 0.482 62 T N 1.144 115.757 114.554 0.099 0.000 2.912 62 T HA 0.490 4.846 4.350 0.011 0.000 0.288 62 T C -0.687 174.085 174.700 0.120 0.000 1.030 62 T CA -0.712 61.467 62.100 0.132 0.000 1.020 62 T CB 1.703 70.673 68.868 0.170 0.000 1.056 62 T HN 0.700 nan 8.240 nan 0.000 0.480 63 E N 0.962 121.258 120.200 0.161 0.000 2.396 63 E HA 0.603 4.959 4.350 0.011 0.000 0.280 63 E C -1.806 174.924 176.600 0.218 0.000 1.065 63 E CA -1.144 55.309 56.400 0.088 0.000 0.831 63 E CB 1.385 31.106 29.700 0.034 0.000 1.272 63 E HN 0.570 nan 8.360 nan 0.000 0.443 64 F N -1.526 118.485 119.950 0.101 0.000 2.665 64 F HA 0.672 5.204 4.527 0.009 0.000 0.308 64 F C -1.331 174.509 175.800 0.067 0.000 1.112 64 F CA -0.804 57.244 58.000 0.080 0.000 0.972 64 F CB 1.919 40.983 39.000 0.105 0.000 1.295 64 F HN 0.311 nan 8.300 nan 0.000 0.440 65 T N 3.763 118.431 114.554 0.190 0.000 2.824 65 T HA 0.769 5.125 4.350 0.011 0.000 0.280 65 T C -1.155 173.539 174.700 -0.010 0.000 0.995 65 T CA -0.386 61.736 62.100 0.036 0.000 1.009 65 T CB 1.169 70.023 68.868 -0.023 0.000 0.955 65 T HN 0.694 nan 8.240 nan 0.000 0.452 66 F N -0.615 119.205 119.950 -0.217 0.000 2.713 66 F HA 0.726 5.259 4.527 0.010 0.000 0.311 66 F C -1.371 174.425 175.800 -0.006 0.000 1.141 66 F CA -1.381 56.464 58.000 -0.258 0.000 0.939 66 F CB 1.436 40.114 39.000 -0.537 0.000 1.325 66 F HN 0.147 nan 8.300 nan 0.000 0.453 67 K N 2.627 123.137 120.400 0.184 0.000 2.292 67 K HA 0.516 4.843 4.320 0.011 0.000 0.257 67 K C -0.951 175.848 176.600 0.332 0.000 0.940 67 K CA -0.800 55.584 56.287 0.161 0.000 0.811 67 K CB 2.389 34.948 32.500 0.099 0.000 1.120 67 K HN 0.729 nan 8.250 nan 0.000 0.428 68 L N 1.483 122.909 121.223 0.338 0.000 2.540 68 L HA -0.054 4.292 4.340 0.011 0.000 0.276 68 L C 1.438 178.440 176.870 0.221 0.000 1.212 68 L CA 0.890 55.923 54.840 0.321 0.000 0.893 68 L CB -0.159 42.066 42.059 0.277 0.000 1.138 68 L HN 1.093 nan 8.230 nan 0.000 0.491 69 G N 1.952 110.874 108.800 0.203 0.000 2.184 69 G HA2 -0.296 3.671 3.960 0.011 0.000 0.264 69 G HA3 -0.296 3.671 3.960 0.011 0.000 0.264 69 G C 0.175 175.162 174.900 0.145 0.000 0.975 69 G CA 0.322 45.510 45.100 0.146 0.000 0.642 69 G HN 0.679 nan 8.290 nan 0.000 0.536 70 E N 0.625 120.942 120.200 0.195 0.000 2.158 70 E HA 0.443 4.799 4.350 0.011 0.000 0.271 70 E C -0.028 176.724 176.600 0.252 0.000 0.911 70 E CA -0.675 55.835 56.400 0.183 0.000 0.767 70 E CB 0.785 30.587 29.700 0.170 0.000 1.120 70 E HN 0.365 nan 8.360 nan 0.000 0.405 71 E N 4.197 124.493 120.200 0.159 0.000 2.384 71 E HA 0.124 4.480 4.350 0.011 0.000 0.266 71 E C -1.005 175.704 176.600 0.182 0.000 1.012 71 E CA -0.047 56.410 56.400 0.094 0.000 0.901 71 E CB 0.365 30.067 29.700 0.002 0.000 0.967 71 E HN 0.327 nan 8.360 nan 0.000 0.435 72 F N 1.172 121.137 119.950 0.025 0.000 2.650 72 F HA 0.481 5.013 4.527 0.009 0.000 0.320 72 F C -0.868 174.931 175.800 -0.001 0.000 1.091 72 F CA -1.397 56.623 58.000 0.033 0.000 0.962 72 F CB 0.897 39.944 39.000 0.078 0.000 1.363 72 F HN 0.114 nan 8.300 nan 0.000 0.482 73 D N 1.590 122.090 120.400 0.167 0.000 2.249 73 D HA 0.220 4.867 4.640 0.011 0.000 0.246 73 D C -0.993 175.384 176.300 0.127 0.000 1.114 73 D CA 0.079 54.107 54.000 0.047 0.000 0.854 73 D CB 1.954 42.804 40.800 0.083 0.000 1.132 73 D HN 0.718 nan 8.370 nan 0.000 0.461 74 E N 1.551 121.730 120.200 -0.036 0.000 2.266 74 E HA 0.214 4.570 4.350 0.011 0.000 0.268 74 E C -1.258 175.348 176.600 0.010 0.000 0.879 74 E CA -0.702 55.698 56.400 -0.001 0.000 0.762 74 E CB 2.097 31.692 29.700 -0.175 0.000 1.199 74 E HN 0.305 nan 8.360 nan 0.000 0.422 75 E N 2.647 122.882 120.200 0.058 0.000 2.146 75 E HA 0.170 4.526 4.350 0.011 0.000 0.282 75 E C -0.469 176.170 176.600 0.066 0.000 0.989 75 E CA -0.474 55.963 56.400 0.062 0.000 0.799 75 E CB 0.924 30.673 29.700 0.083 0.000 1.088 75 E HN 0.583 nan 8.360 nan 0.000 0.397 76 T N 1.415 115.999 114.554 0.050 0.000 2.788 76 T HA 0.050 4.406 4.350 0.011 0.000 0.287 76 T C 1.252 176.000 174.700 0.080 0.000 1.007 76 T CA -0.736 61.402 62.100 0.063 0.000 1.005 76 T CB 0.779 69.678 68.868 0.051 0.000 1.012 76 T HN 0.489 nan 8.240 nan 0.000 0.530 77 L N 1.227 122.510 121.223 0.099 0.000 2.043 77 L HA -0.092 4.254 4.340 0.011 0.000 0.212 77 L C 2.276 179.178 176.870 0.053 0.000 1.075 77 L CA 2.305 57.208 54.840 0.104 0.000 0.752 77 L CB -0.808 41.340 42.059 0.148 0.000 0.891 77 L HN 0.938 nan 8.230 nan 0.000 0.432 78 D N -1.818 118.592 120.400 0.017 0.000 2.349 78 D HA 0.058 4.704 4.640 0.011 0.000 0.224 78 D C 1.436 177.745 176.300 0.016 0.000 1.029 78 D CA 0.840 54.836 54.000 -0.007 0.000 0.879 78 D CB -0.084 40.685 40.800 -0.050 0.000 0.906 78 D HN 0.408 nan 8.370 nan 0.000 0.528 79 G N 0.553 109.372 108.800 0.032 0.000 2.134 79 G HA2 -0.247 3.720 3.960 0.011 0.000 0.209 79 G HA3 -0.247 3.720 3.960 0.011 0.000 0.209 79 G C 0.072 174.991 174.900 0.030 0.000 0.993 79 G CA -0.382 44.738 45.100 0.033 0.000 0.669 79 G HN 0.403 nan 8.290 nan 0.000 0.519 80 R N -0.123 120.396 120.500 0.032 0.000 2.643 80 R HA 0.635 4.982 4.340 0.011 0.000 0.272 80 R C 0.019 176.331 176.300 0.020 0.000 0.995 80 R CA -0.766 55.348 56.100 0.024 0.000 1.032 80 R CB 1.152 31.467 30.300 0.026 0.000 1.126 80 R HN 0.030 nan 8.270 nan 0.000 0.505 81 K N 2.772 123.179 120.400 0.011 0.000 2.281 81 K HA 0.240 4.566 4.320 0.011 0.000 0.272 81 K C -0.675 175.915 176.600 -0.016 0.000 1.048 81 K CA -0.311 55.979 56.287 0.005 0.000 0.898 81 K CB 0.972 33.479 32.500 0.012 0.000 1.128 81 K HN 0.496 nan 8.250 nan 0.000 0.460 82 V N 0.511 120.402 119.914 -0.039 0.000 3.166 82 V HA 0.584 4.710 4.120 0.011 0.000 0.317 82 V C -0.707 175.308 176.094 -0.131 0.000 1.136 82 V CA -1.094 61.163 62.300 -0.071 0.000 1.035 82 V CB 1.655 33.438 31.823 -0.067 0.000 1.110 82 V HN 0.571 nan 8.190 nan 0.000 0.450 83 K N 1.477 121.788 120.400 -0.147 0.000 2.263 83 K HA 0.685 5.011 4.320 0.011 0.000 0.272 83 K C -0.675 175.753 176.600 -0.286 0.000 1.033 83 K CA -0.071 56.094 56.287 -0.203 0.000 0.884 83 K CB 1.506 33.932 32.500 -0.123 0.000 1.107 83 K HN 0.885 nan 8.250 nan 0.000 0.460 84 S N 0.967 116.326 115.700 -0.568 0.000 2.566 84 S HA 0.572 5.048 4.470 0.011 0.000 0.298 84 S C -0.869 173.311 174.600 -0.701 0.000 1.083 84 S CA -0.721 57.089 58.200 -0.650 0.000 0.978 84 S CB 2.077 64.707 63.200 -0.949 0.000 1.073 84 S HN 0.506 nan 8.310 nan 0.000 0.491 85 T N 1.925 116.305 114.554 -0.291 0.000 2.912 85 T HA 0.658 5.015 4.350 0.011 0.000 0.299 85 T C -0.976 173.740 174.700 0.027 0.000 1.052 85 T CA -0.440 61.635 62.100 -0.042 0.000 0.996 85 T CB 0.905 69.777 68.868 0.006 0.000 1.070 85 T HN 0.461 nan 8.240 nan 0.000 0.465 86 I N 2.213 122.847 120.570 0.106 0.000 2.686 86 I HA 0.659 4.835 4.170 0.011 0.000 0.295 86 I C -0.080 176.111 176.117 0.124 0.000 1.114 86 I CA -0.815 60.505 61.300 0.033 0.000 1.038 86 I CB 2.707 40.571 38.000 -0.227 0.000 1.238 86 I HN 0.855 nan 8.210 nan 0.000 0.420 87 T N 0.792 115.406 114.554 0.100 0.000 2.787 87 T HA 0.453 4.809 4.350 0.011 0.000 0.297 87 T C -0.981 173.773 174.700 0.090 0.000 1.221 87 T CA -0.880 61.289 62.100 0.114 0.000 1.006 87 T CB 2.169 71.093 68.868 0.094 0.000 1.328 87 T HN 0.569 nan 8.240 nan 0.000 0.509 88 Q N -0.142 119.711 119.800 0.087 0.000 2.214 88 Q HA 0.487 4.833 4.340 0.011 0.000 0.251 88 Q C -1.494 174.545 176.000 0.065 0.000 0.936 88 Q CA -0.557 55.289 55.803 0.072 0.000 0.894 88 Q CB 1.388 30.170 28.738 0.073 0.000 1.252 88 Q HN 0.718 nan 8.270 nan 0.000 0.448 89 D N 1.312 121.750 120.400 0.062 0.000 2.378 89 D HA 0.437 5.083 4.640 0.011 0.000 0.265 89 D C -0.424 175.910 176.300 0.057 0.000 1.229 89 D CA 0.636 54.667 54.000 0.053 0.000 0.914 89 D CB 0.357 41.183 40.800 0.042 0.000 1.140 89 D HN 0.774 nan 8.370 nan 0.000 0.516 90 G N 3.822 112.657 108.800 0.058 0.000 2.757 90 G HA2 -0.194 3.773 3.960 0.011 0.000 0.638 90 G HA3 -0.194 3.773 3.960 0.011 0.000 0.638 90 G C -1.885 173.064 174.900 0.081 0.000 1.344 90 G CA -0.369 44.768 45.100 0.063 0.000 0.855 90 G HN 0.320 nan 8.290 nan 0.000 0.537 91 P HA 0.041 nan 4.420 nan 0.000 0.225 91 P C 0.930 178.359 177.300 0.215 0.000 1.156 91 P CA 1.675 64.850 63.100 0.124 0.000 0.787 91 P CB -0.127 31.640 31.700 0.112 0.000 0.802 92 N N -1.734 117.093 118.700 0.212 0.000 2.235 92 N HA 0.142 4.889 4.740 0.011 0.000 0.231 92 N C -0.025 175.610 175.510 0.208 0.000 1.177 92 N CA -0.315 52.892 53.050 0.262 0.000 0.874 92 N CB 0.275 38.880 38.487 0.197 0.000 1.097 92 N HN -0.077 nan 8.380 nan 0.000 0.518 93 K N 0.538 121.033 120.400 0.159 0.000 2.371 93 K HA 0.496 4.822 4.320 0.011 0.000 0.251 93 K C -1.343 175.332 176.600 0.125 0.000 0.934 93 K CA -0.627 55.733 56.287 0.123 0.000 0.798 93 K CB 2.033 34.566 32.500 0.056 0.000 1.204 93 K HN 0.011 nan 8.250 nan 0.000 0.427 94 L N 3.132 124.433 121.223 0.130 0.000 2.333 94 L HA 0.492 4.839 4.340 0.011 0.000 0.280 94 L C -0.902 176.007 176.870 0.066 0.000 1.004 94 L CA -1.209 53.694 54.840 0.104 0.000 0.820 94 L CB 1.976 44.117 42.059 0.137 0.000 1.247 94 L HN 0.284 nan 8.230 nan 0.000 0.416 95 V N 2.557 122.510 119.914 0.064 0.000 2.347 95 V HA 0.301 4.427 4.120 0.011 0.000 0.280 95 V C -0.438 175.719 176.094 0.106 0.000 1.021 95 V CA -0.482 61.856 62.300 0.063 0.000 0.847 95 V CB 1.324 33.175 31.823 0.047 0.000 0.990 95 V HN 0.675 nan 8.190 nan 0.000 0.444 96 H N 4.380 123.434 119.070 -0.028 0.000 2.505 96 H HA 0.534 5.096 4.556 0.010 0.000 0.338 96 H C -0.722 174.573 175.328 -0.054 0.000 1.057 96 H CA -0.590 55.432 56.048 -0.042 0.000 1.202 96 H CB 1.457 31.193 29.762 -0.043 0.000 1.466 96 H HN 0.701 nan 8.280 nan 0.000 0.499 97 E N 4.923 125.260 120.200 0.229 0.000 2.176 97 E HA 0.176 4.532 4.350 0.011 0.000 0.267 97 E C -1.245 175.378 176.600 0.038 0.000 0.893 97 E CA -0.789 55.647 56.400 0.061 0.000 0.761 97 E CB 1.616 31.330 29.700 0.024 0.000 1.133 97 E HN 0.688 nan 8.360 nan 0.000 0.409 98 Q N 3.743 123.502 119.800 -0.068 0.000 2.325 98 Q HA 0.302 4.648 4.340 0.011 0.000 0.262 98 Q C -0.358 175.605 176.000 -0.061 0.000 0.968 98 Q CA -0.551 55.200 55.803 -0.087 0.000 0.877 98 Q CB 2.146 30.812 28.738 -0.120 0.000 1.253 98 Q HN 0.374 nan 8.270 nan 0.000 0.448 99 K N 0.634 120.992 120.400 -0.071 0.000 2.646 99 K HA 0.729 5.056 4.320 0.011 0.000 0.270 99 K C 0.414 176.987 176.600 -0.045 0.000 1.026 99 K CA -0.133 56.123 56.287 -0.052 0.000 1.043 99 K CB 0.470 32.935 32.500 -0.058 0.000 1.383 99 K HN 0.802 nan 8.250 nan 0.000 0.513 100 G N 0.396 109.169 108.800 -0.045 0.000 2.500 100 G HA2 -0.198 3.769 3.960 0.011 0.000 0.209 100 G HA3 -0.198 3.769 3.960 0.011 0.000 0.209 100 G C -0.172 174.685 174.900 -0.071 0.000 1.283 100 G CA -0.065 45.004 45.100 -0.052 0.000 0.960 100 G HN 0.563 nan 8.290 nan 0.000 0.528 101 D N 0.315 120.645 120.400 -0.117 0.000 2.218 101 D HA 0.006 4.652 4.640 0.011 0.000 0.204 101 D C 0.798 176.886 176.300 -0.353 0.000 0.976 101 D CA 1.445 55.294 54.000 -0.251 0.000 0.853 101 D CB -0.077 40.526 40.800 -0.329 0.000 0.939 101 D HN 0.455 nan 8.370 nan 0.000 0.481 102 H N 0.038 119.088 119.070 -0.034 0.000 2.448 102 H HA 0.243 4.803 4.556 0.007 0.000 0.237 102 H C -2.365 172.953 175.328 -0.016 0.000 1.391 102 H CA -1.795 54.236 56.048 -0.029 0.000 1.477 102 H CB 0.804 30.540 29.762 -0.043 0.000 1.520 102 H HN -0.007 nan 8.280 nan 0.000 0.502 103 P HA 0.026 nan 4.420 nan 0.000 0.261 103 P C -0.084 177.242 177.300 0.043 0.000 1.183 103 P CA 0.451 63.570 63.100 0.032 0.000 0.761 103 P CB 0.795 32.499 31.700 0.007 0.000 0.785 104 T N 3.367 117.927 114.554 0.009 0.000 2.909 104 T HA 0.582 4.938 4.350 0.011 0.000 0.299 104 T C -0.390 174.266 174.700 -0.073 0.000 1.073 104 T CA -0.287 61.807 62.100 -0.010 0.000 0.999 104 T CB 1.027 69.904 68.868 0.015 0.000 1.098 104 T HN 0.056 nan 8.240 nan 0.000 0.477 105 I N 2.405 122.930 120.570 -0.075 0.000 2.382 105 I HA 0.481 4.658 4.170 0.011 0.000 0.286 105 I C -0.909 175.136 176.117 -0.121 0.000 1.002 105 I CA -0.369 60.881 61.300 -0.082 0.000 1.135 105 I CB 1.209 39.184 38.000 -0.042 0.000 1.288 105 I HN 0.497 nan 8.210 nan 0.000 0.448 106 I N 7.634 128.114 120.570 -0.150 0.000 2.389 106 I HA 0.448 4.625 4.170 0.011 0.000 0.288 106 I C -0.516 175.561 176.117 -0.066 0.000 0.999 106 I CA -0.209 61.000 61.300 -0.150 0.000 1.129 106 I CB 1.221 39.080 38.000 -0.235 0.000 1.288 106 I HN 0.299 nan 8.210 nan 0.000 0.444 107 I N 6.364 126.885 120.570 -0.082 0.000 2.441 107 I HA 0.492 4.668 4.170 0.011 0.000 0.295 107 I C -0.148 175.890 176.117 -0.131 0.000 0.994 107 I CA -0.366 60.891 61.300 -0.071 0.000 1.144 107 I CB 1.287 39.248 38.000 -0.066 0.000 1.314 107 I HN 0.425 nan 8.210 nan 0.000 0.445 108 R N 4.638 125.048 120.500 -0.151 0.000 2.388 108 R HA 0.428 4.775 4.340 0.011 0.000 0.314 108 R C -0.885 175.165 176.300 -0.417 0.000 0.959 108 R CA -0.672 55.209 56.100 -0.365 0.000 0.851 108 R CB 1.666 31.704 30.300 -0.437 0.000 1.168 108 R HN 0.501 nan 8.270 nan 0.000 0.472 109 E N 3.498 123.411 120.200 -0.477 0.000 2.109 109 E HA 0.263 4.619 4.350 0.011 0.000 0.278 109 E C -1.019 175.220 176.600 -0.602 0.000 0.954 109 E CA -0.455 55.733 56.400 -0.352 0.000 0.779 109 E CB 0.736 30.303 29.700 -0.221 0.000 1.093 109 E HN 0.262 nan 8.360 nan 0.000 0.401 110 F N 1.532 121.196 119.950 -0.477 0.000 2.440 110 F HA 0.464 4.997 4.527 0.010 0.000 0.328 110 F C 0.755 176.051 175.800 -0.840 0.000 1.070 110 F CA -0.408 57.123 58.000 -0.782 0.000 1.011 110 F CB 1.791 40.009 39.000 -1.302 0.000 1.226 110 F HN 0.340 nan 8.300 nan 0.000 0.491 111 S N 0.279 115.738 115.700 -0.403 0.000 2.596 111 S HA 0.429 4.905 4.470 0.011 0.000 0.270 111 S C 0.079 174.830 174.600 0.251 0.000 1.155 111 S CA -0.930 57.231 58.200 -0.065 0.000 0.827 111 S CB 1.962 65.180 63.200 0.030 0.000 1.130 111 S HN 0.438 nan 8.310 nan 0.000 0.467 112 K N 0.857 121.493 120.400 0.392 0.000 2.147 112 K HA 0.030 4.356 4.320 0.011 0.000 0.205 112 K C 1.336 178.095 176.600 0.266 0.000 1.049 112 K CA 2.010 58.522 56.287 0.375 0.000 0.936 112 K CB -0.276 32.377 32.500 0.256 0.000 0.722 112 K HN 0.793 nan 8.250 nan 0.000 0.446 113 E N -1.121 119.214 120.200 0.225 0.000 2.460 113 E HA 0.123 4.480 4.350 0.011 0.000 0.200 113 E C 0.033 176.792 176.600 0.265 0.000 1.011 113 E CA -0.002 56.511 56.400 0.188 0.000 0.912 113 E CB 0.676 30.445 29.700 0.113 0.000 0.953 113 E HN 0.077 nan 8.360 nan 0.000 0.494 114 Q N -0.371 119.611 119.800 0.302 0.000 2.482 114 Q HA 0.438 4.784 4.340 0.011 0.000 0.286 114 Q C -1.909 173.961 176.000 -0.217 0.000 1.007 114 Q CA -0.794 55.111 55.803 0.170 0.000 0.801 114 Q CB 2.821 31.576 28.738 0.029 0.000 1.455 114 Q HN 0.189 nan 8.270 nan 0.000 0.398 115 C N 2.069 121.066 119.300 -0.505 0.000 2.346 115 C HA 0.699 5.166 4.460 0.011 0.000 0.326 115 C C -0.938 173.777 174.990 -0.458 0.000 1.224 115 C CA -0.213 58.277 59.018 -0.881 0.000 1.408 115 C CB 0.231 27.110 27.740 -1.434 0.000 2.089 115 C HN 0.554 nan 8.230 nan 0.000 0.456 116 V N 8.235 127.889 119.914 -0.433 0.000 2.350 116 V HA 0.426 4.553 4.120 0.011 0.000 0.276 116 V C 0.138 176.071 176.094 -0.269 0.000 1.028 116 V CA -0.194 61.956 62.300 -0.250 0.000 0.860 116 V CB 1.119 32.834 31.823 -0.179 0.000 0.990 116 V HN 0.726 nan 8.190 nan 0.000 0.453 117 I N 4.181 124.648 120.570 -0.171 0.000 2.321 117 I HA 0.359 4.536 4.170 0.011 0.000 0.291 117 I C 0.176 176.217 176.117 -0.127 0.000 0.998 117 I CA 0.007 61.206 61.300 -0.168 0.000 1.227 117 I CB 1.651 39.577 38.000 -0.123 0.000 1.368 117 I HN 0.495 nan 8.210 nan 0.000 0.466 118 T N 7.506 121.982 114.554 -0.130 0.000 2.770 118 T HA 0.580 4.936 4.350 0.011 0.000 0.283 118 T C -0.141 174.484 174.700 -0.125 0.000 0.988 118 T CA -0.284 61.750 62.100 -0.110 0.000 0.957 118 T CB 1.027 69.841 68.868 -0.090 0.000 0.930 118 T HN 0.270 nan 8.240 nan 0.000 0.443 119 I N 3.400 123.883 120.570 -0.145 0.000 2.362 119 I HA 0.458 4.635 4.170 0.011 0.000 0.289 119 I C -0.007 176.023 176.117 -0.145 0.000 0.994 119 I CA -0.749 60.426 61.300 -0.207 0.000 1.158 119 I CB 1.592 39.358 38.000 -0.390 0.000 1.315 119 I HN 0.333 nan 8.210 nan 0.000 0.451 120 K N 6.738 127.075 120.400 -0.104 0.000 2.450 120 K HA 0.597 4.924 4.320 0.011 0.000 0.257 120 K C -1.736 174.864 176.600 0.000 0.000 0.953 120 K CA -0.628 55.635 56.287 -0.041 0.000 0.844 120 K CB 1.317 33.799 32.500 -0.031 0.000 1.103 120 K HN 0.450 nan 8.250 nan 0.000 0.429 121 L N 5.740 126.994 121.223 0.051 0.000 2.353 121 L HA 0.516 4.863 4.340 0.011 0.000 0.270 121 L C 0.491 177.396 176.870 0.059 0.000 1.003 121 L CA 0.979 55.873 54.840 0.090 0.000 0.862 121 L CB 0.769 42.943 42.059 0.191 0.000 1.221 121 L HN 0.964 nan 8.230 nan 0.000 0.430 122 G N 4.235 113.060 108.800 0.041 0.000 2.602 122 G HA2 -0.409 3.557 3.960 0.011 0.000 0.310 122 G HA3 -0.409 3.557 3.960 0.011 0.000 0.310 122 G C 0.636 175.548 174.900 0.020 0.000 1.183 122 G CA 0.694 45.811 45.100 0.028 0.000 0.979 122 G HN 0.532 nan 8.290 nan 0.000 0.545 123 D N 0.368 120.779 120.400 0.019 0.000 2.367 123 D HA 0.238 4.885 4.640 0.011 0.000 0.207 123 D C 1.270 177.580 176.300 0.016 0.000 1.034 123 D CA 0.079 54.087 54.000 0.013 0.000 0.861 123 D CB 0.135 40.941 40.800 0.010 0.000 0.943 123 D HN 0.399 nan 8.370 nan 0.000 0.515 124 L N 1.353 122.592 121.223 0.028 0.000 2.313 124 L HA 0.276 4.623 4.340 0.011 0.000 0.282 124 L C -0.960 175.931 176.870 0.035 0.000 1.092 124 L CA -0.213 54.650 54.840 0.038 0.000 0.831 124 L CB 0.798 42.893 42.059 0.060 0.000 1.159 124 L HN -0.325 nan 8.230 nan 0.000 0.442 125 V N 5.331 125.257 119.914 0.020 0.000 2.487 125 V HA 0.766 4.893 4.120 0.011 0.000 0.298 125 V C 0.028 176.125 176.094 0.005 0.000 1.028 125 V CA -0.384 61.916 62.300 -0.001 0.000 0.860 125 V CB 1.388 33.205 31.823 -0.010 0.000 0.991 125 V HN 0.910 nan 8.190 nan 0.000 0.427 126 A N 3.391 126.201 122.820 -0.018 0.000 2.401 126 A HA 0.986 5.313 4.320 0.011 0.000 0.310 126 A C -0.140 177.425 177.584 -0.031 0.000 1.075 126 A CA -0.429 51.614 52.037 0.010 0.000 0.746 126 A CB 2.047 21.090 19.000 0.072 0.000 1.277 126 A HN 0.945 nan 8.150 nan 0.000 0.425 127 T N -0.494 114.047 114.554 -0.022 0.000 2.900 127 T HA 0.798 5.155 4.350 0.011 0.000 0.295 127 T C -0.737 173.905 174.700 -0.097 0.000 1.044 127 T CA -0.836 61.226 62.100 -0.063 0.000 0.995 127 T CB 1.412 70.243 68.868 -0.062 0.000 1.072 127 T HN 0.709 nan 8.240 nan 0.000 0.473 128 R N 1.983 122.412 120.500 -0.118 0.000 2.575 128 R HA 0.604 4.951 4.340 0.011 0.000 0.293 128 R C -0.906 175.321 176.300 -0.122 0.000 0.983 128 R CA -0.831 55.155 56.100 -0.191 0.000 0.887 128 R CB 2.146 32.299 30.300 -0.246 0.000 1.184 128 R HN 0.629 nan 8.270 nan 0.000 0.445 129 I N 3.809 124.229 120.570 -0.250 0.000 2.382 129 I HA 0.328 4.504 4.170 0.011 0.000 0.286 129 I C -0.994 174.962 176.117 -0.268 0.000 1.002 129 I CA -0.892 60.317 61.300 -0.152 0.000 1.135 129 I CB 1.056 38.984 38.000 -0.120 0.000 1.288 129 I HN 0.458 nan 8.210 nan 0.000 0.448 130 Y N 5.231 125.451 120.300 -0.133 0.000 2.352 130 Y HA 0.419 4.974 4.550 0.009 0.000 0.339 130 Y C 0.197 176.130 175.900 0.054 0.000 0.992 130 Y CA -0.939 57.133 58.100 -0.047 0.000 1.100 130 Y CB 1.356 39.785 38.460 -0.052 0.000 1.192 130 Y HN 0.303 nan 8.280 nan 0.000 0.458 131 K N 2.155 122.698 120.400 0.237 0.000 2.185 131 K HA 0.673 4.999 4.320 0.011 0.000 0.269 131 K C -0.324 176.427 176.600 0.253 0.000 0.987 131 K CA -0.787 55.632 56.287 0.219 0.000 0.865 131 K CB 1.790 34.349 32.500 0.097 0.000 1.090 131 K HN 0.830 nan 8.250 nan 0.000 0.450 132 A N 3.539 126.500 122.820 0.235 0.000 2.520 132 A HA 0.004 4.331 4.320 0.011 0.000 0.245 132 A C 0.207 177.770 177.584 -0.035 0.000 1.072 132 A CA 0.290 52.288 52.037 -0.064 0.000 0.761 132 A CB 0.172 19.060 19.000 -0.186 0.000 1.004 132 A HN 0.723 nan 8.150 nan 0.000 0.499 133 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 133 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 133 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 133 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481