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 1y7o_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIPVVIEXXX XXXRSYDIYS RLLKDRIIXL TGPVEDNXAN SVIAQLLFLD DATA SEQUENCE AQDSTKDIYL YVNTPGGSVS AGLAIVDTXN FIKADVQTIV XGXAASXGTV DATA SEQUENCE IASSGAKGKR FXLPNAEYXI HQPXXXXXXX XXXXXXXXAP EHLLKTRNTL DATA SEQUENCE EKILAENSGQ SXEKVHADAE RDNWXSAQET LEYGFIDEIX ANNS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N -0.680 119.900 120.570 0.017 0.000 2.418 2 I HA 0.854 5.024 4.170 -0.000 0.000 0.287 2 I C -2.401 173.699 176.117 -0.028 0.000 1.008 2 I CA -1.854 59.448 61.300 0.004 0.000 1.104 2 I CB 0.901 38.941 38.000 0.066 0.000 1.264 2 I HN 0.127 nan 8.210 nan 0.000 0.438 3 P HA 0.338 nan 4.420 nan 0.000 0.271 3 P C -0.795 176.478 177.300 -0.044 0.000 1.244 3 P CA -0.428 62.640 63.100 -0.053 0.000 0.793 3 P CB 0.986 32.644 31.700 -0.070 0.000 0.984 4 V N 0.557 120.458 119.914 -0.022 0.000 2.760 4 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 4 V C -0.638 175.465 176.094 0.015 0.000 1.077 4 V CA -0.618 61.685 62.300 0.006 0.000 0.910 4 V CB 2.522 34.350 31.823 0.009 0.000 1.008 4 V HN 0.203 nan 8.190 nan 0.000 0.424 5 V N 5.822 125.765 119.914 0.048 0.000 2.495 5 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 5 V C -0.306 175.852 176.094 0.107 0.000 1.031 5 V CA -0.675 61.657 62.300 0.054 0.000 0.871 5 V CB 1.895 33.737 31.823 0.032 0.000 0.988 5 V HN 0.576 nan 8.190 nan 0.000 0.432 6 I N 3.961 124.577 120.570 0.077 0.000 2.532 6 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 6 I C 0.350 176.530 176.117 0.105 0.000 1.014 6 I CA -0.104 61.252 61.300 0.094 0.000 1.340 6 I CB 1.332 39.362 38.000 0.050 0.000 1.422 6 I HN 0.638 nan 8.210 nan 0.000 0.528 15 S N 1.583 117.209 115.700 -0.123 0.000 2.665 15 S HA 0.392 4.861 4.470 -0.000 0.000 0.230 15 S C -0.529 174.004 174.600 -0.111 0.000 1.326 15 S CA -0.543 57.620 58.200 -0.060 0.000 1.055 15 S CB -0.162 63.011 63.200 -0.046 0.000 1.178 15 S HN 0.126 nan 8.310 nan 0.000 0.489 16 Y N 2.961 123.262 120.300 0.001 0.000 2.397 16 Y HA 0.223 4.773 4.550 -0.000 0.000 0.335 16 Y C 1.016 176.914 175.900 -0.004 0.000 1.213 16 Y CA -0.318 57.785 58.100 0.004 0.000 1.391 16 Y CB 0.513 38.979 38.460 0.010 0.000 1.293 16 Y HN 0.619 nan 8.280 nan 0.000 0.557 17 D N 1.030 121.518 120.400 0.146 0.000 2.348 17 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 17 D C 0.779 177.109 176.300 0.051 0.000 1.110 17 D CA -0.535 53.511 54.000 0.077 0.000 0.967 17 D CB 0.907 41.751 40.800 0.073 0.000 1.139 17 D HN 0.491 nan 8.370 nan 0.000 0.466 18 I N 0.543 121.056 120.570 -0.095 0.000 2.335 18 I HA -0.262 3.907 4.170 -0.000 0.000 0.251 18 I C 1.275 177.290 176.117 -0.171 0.000 1.129 18 I CA 1.446 62.632 61.300 -0.190 0.000 1.402 18 I CB -0.302 37.497 38.000 -0.334 0.000 1.069 18 I HN 0.402 nan 8.210 nan 0.000 0.424 19 Y N -0.361 119.965 120.300 0.044 0.000 2.286 19 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 19 Y C 2.744 178.693 175.900 0.082 0.000 1.124 19 Y CA 1.208 59.339 58.100 0.051 0.000 1.178 19 Y CB -1.101 37.386 38.460 0.046 0.000 1.010 19 Y HN 0.073 nan 8.280 nan 0.000 0.536 20 S N -0.140 115.712 115.700 0.253 0.000 2.402 20 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 20 S C 2.044 176.780 174.600 0.226 0.000 1.021 20 S CA 1.265 59.626 58.200 0.269 0.000 0.974 20 S CB -0.202 63.196 63.200 0.329 0.000 0.800 20 S HN 0.258 nan 8.310 nan 0.000 0.484 21 R N 1.865 122.433 120.500 0.113 0.000 2.066 21 R HA 0.139 4.479 4.340 -0.000 0.000 0.232 21 R C 1.937 178.193 176.300 -0.074 0.000 1.131 21 R CA 1.307 57.334 56.100 -0.122 0.000 0.955 21 R CB -0.962 29.280 30.300 -0.097 0.000 0.851 21 R HN 0.387 nan 8.270 nan 0.000 0.432 22 L N 0.189 121.420 121.223 0.014 0.000 2.191 22 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 22 L C 2.080 179.014 176.870 0.106 0.000 1.103 22 L CA 0.551 55.421 54.840 0.050 0.000 0.769 22 L CB -0.470 41.636 42.059 0.078 0.000 0.908 22 L HN 0.219 nan 8.230 nan 0.000 0.438 23 L N -0.089 121.220 121.223 0.143 0.000 2.141 23 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 23 L C 2.516 179.492 176.870 0.178 0.000 1.094 23 L CA 1.631 56.588 54.840 0.194 0.000 0.763 23 L CB -0.563 41.642 42.059 0.243 0.000 0.908 23 L HN 0.075 nan 8.230 nan 0.000 0.437 24 K N -0.339 120.117 120.400 0.092 0.000 2.103 24 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 24 K C 0.894 177.522 176.600 0.047 0.000 1.048 24 K CA 1.499 57.812 56.287 0.043 0.000 0.930 24 K CB -0.273 32.147 32.500 -0.134 0.000 0.716 24 K HN 0.390 nan 8.250 nan 0.000 0.444 25 D N 0.470 120.900 120.400 0.050 0.000 2.325 25 D HA 0.034 4.674 4.640 -0.000 0.000 0.234 25 D C -0.246 176.153 176.300 0.165 0.000 1.122 25 D CA 0.072 54.118 54.000 0.076 0.000 0.850 25 D CB 0.049 40.872 40.800 0.038 0.000 0.921 25 D HN 0.128 nan 8.370 nan 0.000 0.513 26 R N -0.432 120.164 120.500 0.160 0.000 3.531 26 R HA -0.184 4.156 4.340 -0.000 0.000 0.280 26 R C -0.420 176.037 176.300 0.263 0.000 1.130 26 R CA 0.374 56.578 56.100 0.174 0.000 0.757 26 R CB -2.530 27.841 30.300 0.118 0.000 1.218 26 R HN 0.280 nan 8.270 nan 0.000 0.454 27 I N 1.113 121.841 120.570 0.263 0.000 2.377 27 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 27 I C 0.831 177.105 176.117 0.262 0.000 0.987 27 I CA -0.760 60.729 61.300 0.316 0.000 1.185 27 I CB 1.313 39.505 38.000 0.320 0.000 1.341 27 I HN 0.045 nan 8.210 nan 0.000 0.455 31 T N 1.735 116.291 114.554 0.003 0.000 2.901 31 T HA 0.887 5.236 4.350 -0.000 0.000 0.293 31 T C 0.096 174.796 174.700 -0.000 0.000 1.084 31 T CA 0.057 62.163 62.100 0.010 0.000 1.008 31 T CB 2.025 70.897 68.868 0.007 0.000 1.170 31 T HN 1.091 nan 8.240 nan 0.000 0.509 32 G N 2.122 110.928 108.800 0.010 0.000 2.752 32 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.234 32 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.234 32 G C -3.043 171.859 174.900 0.003 0.000 1.367 32 G CA -1.163 43.941 45.100 0.006 0.000 0.879 32 G HN 0.719 nan 8.290 nan 0.000 0.563 33 P HA 0.385 nan 4.420 nan 0.000 0.271 33 P C 0.315 177.610 177.300 -0.009 0.000 1.216 33 P CA -0.012 63.086 63.100 -0.003 0.000 0.776 33 P CB 1.304 33.003 31.700 -0.002 0.000 0.881 34 V N 2.036 121.942 119.914 -0.013 0.000 2.408 34 V HA 0.484 4.603 4.120 -0.000 0.000 0.267 34 V C -0.459 175.626 176.094 -0.015 0.000 1.047 34 V CA -0.011 62.280 62.300 -0.015 0.000 0.937 34 V CB -0.121 31.690 31.823 -0.019 0.000 0.999 34 V HN 0.628 nan 8.190 nan 0.000 0.472 35 E N 2.383 122.576 120.200 -0.013 0.000 2.449 35 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 35 E C 0.006 176.599 176.600 -0.010 0.000 0.992 35 E CA -0.663 55.730 56.400 -0.012 0.000 0.807 35 E CB 0.720 30.413 29.700 -0.011 0.000 1.350 35 E HN 0.337 nan 8.360 nan 0.000 0.462 36 D N 0.095 120.489 120.400 -0.010 0.000 2.126 36 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 36 D C 0.182 176.477 176.300 -0.007 0.000 1.001 36 D CA 1.468 55.463 54.000 -0.008 0.000 0.841 36 D CB -0.044 40.751 40.800 -0.009 0.000 0.949 36 D HN 0.367 nan 8.370 nan 0.000 0.446 40 N N 0.518 119.221 118.700 0.004 0.000 2.453 40 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 40 N C 1.733 177.250 175.510 0.013 0.000 1.041 40 N CA 1.198 54.254 53.050 0.009 0.000 0.900 40 N CB 0.093 38.582 38.487 0.004 0.000 0.961 40 N HN 0.457 nan 8.380 nan 0.000 0.443 41 S N -0.107 115.597 115.700 0.005 0.000 2.362 41 S HA -0.010 4.459 4.470 -0.000 0.000 0.221 41 S C 1.959 176.572 174.600 0.021 0.000 1.032 41 S CA 0.497 58.700 58.200 0.004 0.000 0.973 41 S CB -0.214 62.976 63.200 -0.016 0.000 0.849 41 S HN 0.053 nan 8.310 nan 0.000 0.465 42 V N 2.226 122.152 119.914 0.020 0.000 2.332 42 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 42 V C 2.224 178.351 176.094 0.056 0.000 1.055 42 V CA 1.931 64.254 62.300 0.037 0.000 1.038 42 V CB -0.626 31.214 31.823 0.029 0.000 0.651 42 V HN 0.493 nan 8.190 nan 0.000 0.450 43 I N 0.220 120.820 120.570 0.049 0.000 2.179 43 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 43 I C 2.662 178.828 176.117 0.081 0.000 1.088 43 I CA 1.502 62.839 61.300 0.062 0.000 1.357 43 I CB -0.591 37.438 38.000 0.048 0.000 1.051 43 I HN 0.285 nan 8.210 nan 0.000 0.409 44 A N 0.082 122.945 122.820 0.072 0.000 1.940 44 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 44 A C 2.229 179.901 177.584 0.145 0.000 1.176 44 A CA 1.723 53.813 52.037 0.088 0.000 0.631 44 A CB -0.617 18.413 19.000 0.050 0.000 0.814 44 A HN 0.508 nan 8.150 nan 0.000 0.446 45 Q N -0.657 119.226 119.800 0.139 0.000 2.119 45 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 45 Q C 2.059 178.186 176.000 0.212 0.000 0.972 45 Q CA 1.274 57.205 55.803 0.214 0.000 0.847 45 Q CB -0.265 28.568 28.738 0.158 0.000 0.903 45 Q HN 0.680 nan 8.270 nan 0.000 0.433 46 L N 0.202 121.504 121.223 0.132 0.000 2.056 46 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 46 L C 2.235 179.153 176.870 0.078 0.000 1.078 46 L CA 0.911 55.802 54.840 0.086 0.000 0.749 46 L CB -0.299 41.802 42.059 0.070 0.000 0.901 46 L HN 0.254 nan 8.230 nan 0.000 0.433 47 L N -1.306 119.988 121.223 0.118 0.000 2.093 47 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 47 L C 2.554 179.499 176.870 0.126 0.000 1.085 47 L CA 1.134 56.046 54.840 0.120 0.000 0.755 47 L CB -0.506 41.638 42.059 0.140 0.000 0.904 47 L HN 0.248 nan 8.230 nan 0.000 0.435 48 F N 0.718 120.691 119.950 0.039 0.000 2.113 48 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 48 F C 2.152 177.971 175.800 0.031 0.000 1.103 48 F CA 1.402 59.424 58.000 0.037 0.000 1.248 48 F CB -0.321 38.705 39.000 0.043 0.000 0.999 48 F HN -0.150 nan 8.300 nan 0.000 0.475 49 L N 0.154 121.191 121.223 -0.309 0.000 2.083 49 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 49 L C 2.136 178.847 176.870 -0.265 0.000 1.083 49 L CA 1.867 56.475 54.840 -0.387 0.000 0.752 49 L CB -0.829 41.158 42.059 -0.120 0.000 0.899 49 L HN 0.205 nan 8.230 nan 0.000 0.433 50 D N -0.012 120.295 120.400 -0.155 0.000 2.144 50 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 50 D C 2.158 178.377 176.300 -0.135 0.000 0.978 50 D CA 1.217 55.139 54.000 -0.130 0.000 0.833 50 D CB 0.189 40.929 40.800 -0.100 0.000 0.961 50 D HN 0.235 nan 8.370 nan 0.000 0.470 51 A N -0.008 122.735 122.820 -0.128 0.000 1.972 51 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 51 A C 2.139 179.641 177.584 -0.137 0.000 1.169 51 A CA 1.124 53.103 52.037 -0.097 0.000 0.635 51 A CB -0.456 18.523 19.000 -0.034 0.000 0.810 51 A HN 0.238 nan 8.150 nan 0.000 0.446 52 Q N -0.853 118.795 119.800 -0.254 0.000 2.079 52 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 52 Q C -0.336 175.577 176.000 -0.144 0.000 0.974 52 Q CA 1.277 56.935 55.803 -0.240 0.000 0.840 52 Q CB 0.089 28.584 28.738 -0.405 0.000 0.898 52 Q HN 0.633 nan 8.270 nan 0.000 0.430 53 D N -1.662 118.652 120.400 -0.142 0.000 2.614 53 D HA 0.104 4.743 4.640 -0.000 0.000 0.203 53 D C -0.584 175.655 176.300 -0.102 0.000 1.312 53 D CA -0.027 53.914 54.000 -0.098 0.000 0.889 53 D CB 1.262 42.014 40.800 -0.079 0.000 1.615 53 D HN -0.259 nan 8.370 nan 0.000 0.567 54 S N 0.993 116.639 115.700 -0.090 0.000 2.501 54 S HA -0.040 4.430 4.470 -0.000 0.000 0.220 54 S C 1.851 176.400 174.600 -0.084 0.000 0.997 54 S CA 1.272 59.414 58.200 -0.097 0.000 0.919 54 S CB 0.270 63.411 63.200 -0.098 0.000 0.778 54 S HN 0.696 nan 8.310 nan 0.000 0.523 55 T N -0.761 113.752 114.554 -0.068 0.000 3.054 55 T HA 0.226 4.576 4.350 -0.000 0.000 0.259 55 T C 0.538 175.206 174.700 -0.053 0.000 1.092 55 T CA 0.223 62.290 62.100 -0.054 0.000 1.121 55 T CB -0.043 68.801 68.868 -0.039 0.000 0.912 55 T HN 0.080 nan 8.240 nan 0.000 0.489 56 K N 2.035 122.399 120.400 -0.061 0.000 2.172 56 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 56 K C -0.909 175.626 176.600 -0.109 0.000 1.013 56 K CA -0.785 55.467 56.287 -0.058 0.000 0.913 56 K CB 0.842 33.319 32.500 -0.039 0.000 1.055 56 K HN 0.177 nan 8.250 nan 0.000 0.461 57 D N 1.840 122.154 120.400 -0.143 0.000 2.399 57 D HA 0.125 4.764 4.640 -0.000 0.000 0.241 57 D C -0.047 175.949 176.300 -0.507 0.000 1.133 57 D CA 0.181 54.003 54.000 -0.297 0.000 0.890 57 D CB 0.606 41.211 40.800 -0.325 0.000 1.201 57 D HN 0.257 nan 8.370 nan 0.000 0.432 58 I N 1.862 122.141 120.570 -0.484 0.000 2.412 58 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 58 I C -0.696 175.087 176.117 -0.557 0.000 0.987 58 I CA -0.843 60.205 61.300 -0.420 0.000 1.180 58 I CB 0.875 38.776 38.000 -0.166 0.000 1.340 58 I HN 0.193 nan 8.210 nan 0.000 0.455 59 Y N 6.526 126.829 120.300 0.006 0.000 2.369 59 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 59 Y C -0.336 175.525 175.900 -0.064 0.000 0.961 59 Y CA -0.819 57.246 58.100 -0.059 0.000 1.186 59 Y CB 1.025 39.445 38.460 -0.067 0.000 1.139 59 Y HN 0.342 nan 8.280 nan 0.000 0.494 60 L N 5.245 126.460 121.223 -0.013 0.000 2.277 60 L HA 0.486 4.825 4.340 -0.000 0.000 0.284 60 L C -1.377 175.465 176.870 -0.046 0.000 1.028 60 L CA -0.776 54.079 54.840 0.025 0.000 0.835 60 L CB -0.192 41.886 42.059 0.032 0.000 1.215 60 L HN 0.436 nan 8.230 nan 0.000 0.425 61 Y N 3.751 124.120 120.300 0.115 0.000 2.319 61 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 61 Y C 0.136 176.086 175.900 0.083 0.000 1.133 61 Y CA -0.214 57.947 58.100 0.102 0.000 1.265 61 Y CB 1.302 39.817 38.460 0.092 0.000 1.218 61 Y HN 0.260 nan 8.280 nan 0.000 0.508 62 V N 3.757 123.798 119.914 0.210 0.000 2.482 62 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 62 V C -0.927 175.242 176.094 0.125 0.000 1.026 62 V CA -0.849 61.531 62.300 0.132 0.000 0.856 62 V CB 1.517 33.398 31.823 0.097 0.000 1.001 62 V HN 0.755 nan 8.190 nan 0.000 0.424 63 N N 2.609 121.366 118.700 0.095 0.000 2.640 63 N HA 0.451 5.190 4.740 -0.000 0.000 0.262 63 N C -1.067 174.474 175.510 0.052 0.000 1.174 63 N CA 0.031 53.129 53.050 0.080 0.000 0.791 63 N CB 1.763 40.301 38.487 0.086 0.000 1.279 63 N HN 0.672 nan 8.380 nan 0.000 0.535 64 T N 1.724 116.301 114.554 0.039 0.000 2.932 64 T HA 0.468 4.818 4.350 -0.000 0.000 0.318 64 T C -2.271 172.443 174.700 0.024 0.000 1.265 64 T CA -1.274 60.839 62.100 0.023 0.000 1.036 64 T CB 1.487 70.357 68.868 0.005 0.000 1.209 64 T HN 0.176 nan 8.240 nan 0.000 0.484 65 P HA 0.283 nan 4.420 nan 0.000 0.236 65 P C 0.926 178.221 177.300 -0.008 0.000 1.177 65 P CA 1.115 64.240 63.100 0.042 0.000 0.773 65 P CB -0.143 31.588 31.700 0.052 0.000 0.878 66 G N -1.162 107.620 108.800 -0.029 0.000 2.445 66 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 66 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 66 G C 0.015 174.891 174.900 -0.040 0.000 1.217 66 G CA -0.129 44.938 45.100 -0.056 0.000 1.002 66 G HN 0.633 nan 8.290 nan 0.000 0.574 67 G N -1.477 107.293 108.800 -0.049 0.000 2.204 67 G HA2 0.462 4.422 3.960 -0.000 0.000 0.153 67 G HA3 0.462 4.422 3.960 -0.000 0.000 0.153 67 G C 0.528 175.405 174.900 -0.039 0.000 1.295 67 G CA 1.139 46.217 45.100 -0.037 0.000 1.257 67 G HN 2.456 nan 8.290 nan 0.000 0.495 68 S N 0.218 115.900 115.700 -0.029 0.000 2.533 68 S HA 0.364 4.834 4.470 -0.000 0.000 0.282 68 S C 1.708 176.293 174.600 -0.024 0.000 1.304 68 S CA 0.453 58.639 58.200 -0.024 0.000 1.063 68 S CB 1.210 64.399 63.200 -0.018 0.000 0.881 68 S HN 1.357 nan 8.310 nan 0.000 0.493 69 V N 5.168 125.070 119.914 -0.020 0.000 2.307 69 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 69 V C 2.767 178.858 176.094 -0.005 0.000 1.045 69 V CA 2.071 64.362 62.300 -0.015 0.000 1.024 69 V CB -1.383 30.438 31.823 -0.003 0.000 0.651 69 V HN 0.989 nan 8.190 nan 0.000 0.449 70 S N 0.317 116.018 115.700 0.002 0.000 2.359 70 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 70 S C 2.137 176.737 174.600 -0.001 0.000 1.039 70 S CA 2.067 60.270 58.200 0.005 0.000 1.042 70 S CB -0.446 62.756 63.200 0.003 0.000 0.915 70 S HN 0.622 nan 8.310 nan 0.000 0.439 71 A N 0.562 123.379 122.820 -0.005 0.000 1.898 71 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 71 A C 2.370 179.952 177.584 -0.004 0.000 1.181 71 A CA 1.775 53.809 52.037 -0.005 0.000 0.620 71 A CB -1.558 17.438 19.000 -0.008 0.000 0.819 71 A HN 0.664 nan 8.150 nan 0.000 0.442 72 G N -0.767 108.027 108.800 -0.010 0.000 2.403 72 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 72 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 72 G C 1.278 176.174 174.900 -0.006 0.000 1.154 72 G CA 0.916 46.009 45.100 -0.012 0.000 0.784 72 G HN 0.351 nan 8.290 nan 0.000 0.538 73 L N 1.068 122.288 121.223 -0.005 0.000 2.376 73 L HA 0.301 4.641 4.340 -0.000 0.000 0.219 73 L C 2.917 179.791 176.870 0.006 0.000 1.133 73 L CA 0.992 55.832 54.840 0.000 0.000 0.816 73 L CB -0.430 41.629 42.059 -0.001 0.000 0.933 73 L HN 0.266 nan 8.230 nan 0.000 0.449 74 A N -1.078 121.745 122.820 0.005 0.000 2.016 74 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 74 A C 2.223 179.820 177.584 0.021 0.000 1.162 74 A CA 0.945 52.987 52.037 0.009 0.000 0.662 74 A CB -0.337 18.666 19.000 0.005 0.000 0.812 74 A HN 0.356 nan 8.150 nan 0.000 0.450 75 I N -0.657 119.924 120.570 0.019 0.000 2.277 75 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 75 I C 2.293 178.431 176.117 0.034 0.000 1.094 75 I CA 0.814 62.131 61.300 0.028 0.000 1.393 75 I CB -0.392 37.620 38.000 0.020 0.000 1.078 75 I HN 0.112 nan 8.210 nan 0.000 0.417 76 V N 1.079 121.008 119.914 0.026 0.000 2.282 76 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 76 V C 2.073 178.193 176.094 0.045 0.000 1.057 76 V CA 2.127 64.445 62.300 0.030 0.000 1.032 76 V CB -0.702 31.134 31.823 0.021 0.000 0.645 76 V HN 0.409 nan 8.190 nan 0.000 0.447 77 D N -0.394 120.032 120.400 0.044 0.000 2.144 77 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 77 D C 1.377 177.744 176.300 0.110 0.000 0.978 77 D CA 0.922 54.957 54.000 0.059 0.000 0.833 77 D CB -0.312 40.505 40.800 0.028 0.000 0.961 77 D HN 0.442 nan 8.370 nan 0.000 0.470 81 F N 4.094 124.043 119.950 -0.002 0.000 2.146 81 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 81 F C 0.884 176.681 175.800 -0.005 0.000 1.096 81 F CA 0.462 58.461 58.000 -0.002 0.000 1.275 81 F CB -0.210 38.790 39.000 0.001 0.000 1.008 81 F HN 0.016 nan 8.300 nan 0.000 0.480 82 I N -0.468 119.933 120.570 -0.283 0.000 2.638 82 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 82 I C 1.158 177.124 176.117 -0.252 0.000 1.088 82 I CA -0.492 60.577 61.300 -0.385 0.000 1.397 82 I CB 0.850 38.738 38.000 -0.188 0.000 1.414 82 I HN -0.003 nan 8.210 nan 0.000 0.566 83 K N 3.947 124.198 120.400 -0.249 0.000 2.103 83 K HA 0.090 4.409 4.320 -0.000 0.000 0.204 83 K C 1.003 177.532 176.600 -0.118 0.000 1.052 83 K CA 0.948 57.138 56.287 -0.162 0.000 0.945 83 K CB -0.190 32.222 32.500 -0.147 0.000 0.722 83 K HN 0.851 nan 8.250 nan 0.000 0.443 84 A N 2.694 125.441 122.820 -0.123 0.000 2.548 84 A HA -0.029 4.291 4.320 -0.000 0.000 0.247 84 A C -0.623 176.900 177.584 -0.101 0.000 1.067 84 A CA -0.096 51.876 52.037 -0.109 0.000 0.757 84 A CB -0.052 18.877 19.000 -0.118 0.000 0.996 84 A HN 0.121 nan 8.150 nan 0.000 0.504 85 D N 1.092 121.435 120.400 -0.095 0.000 2.414 85 D HA 0.339 4.979 4.640 -0.000 0.000 0.242 85 D C -0.268 175.965 176.300 -0.111 0.000 1.129 85 D CA 0.468 54.418 54.000 -0.084 0.000 0.885 85 D CB 0.983 41.743 40.800 -0.068 0.000 1.198 85 D HN 0.155 nan 8.370 nan 0.000 0.437 86 V N 4.140 124.006 119.914 -0.079 0.000 2.293 86 V HA 0.122 4.241 4.120 -0.000 0.000 0.275 86 V C 0.225 176.292 176.094 -0.045 0.000 1.021 86 V CA -0.731 61.521 62.300 -0.080 0.000 0.815 86 V CB 0.687 32.486 31.823 -0.040 0.000 1.025 86 V HN 0.376 nan 8.190 nan 0.000 0.448 87 Q N 2.514 122.280 119.800 -0.058 0.000 2.373 87 Q HA 0.443 4.783 4.340 -0.000 0.000 0.255 87 Q C 0.230 176.268 176.000 0.064 0.000 0.980 87 Q CA -0.159 55.684 55.803 0.067 0.000 0.882 87 Q CB 1.083 29.949 28.738 0.213 0.000 1.249 87 Q HN 0.783 nan 8.270 nan 0.000 0.438 88 T N -0.957 113.665 114.554 0.114 0.000 2.848 88 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 88 T C -0.526 174.245 174.700 0.119 0.000 0.995 88 T CA -0.787 61.358 62.100 0.074 0.000 0.970 88 T CB 0.608 69.524 68.868 0.079 0.000 0.976 88 T HN 0.332 nan 8.240 nan 0.000 0.441 89 I N 3.354 123.916 120.570 -0.013 0.000 2.382 89 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 89 I C 0.246 176.443 176.117 0.133 0.000 1.002 89 I CA -0.739 60.578 61.300 0.027 0.000 1.135 89 I CB 1.660 39.481 38.000 -0.298 0.000 1.288 89 I HN 0.513 nan 8.210 nan 0.000 0.448 95 A N 1.856 124.577 122.820 -0.166 0.000 2.386 95 A HA 1.063 5.383 4.320 -0.000 0.000 0.308 95 A C 0.670 178.106 177.584 -0.247 0.000 1.128 95 A CA 0.388 52.274 52.037 -0.253 0.000 0.789 95 A CB 0.660 19.565 19.000 -0.159 0.000 1.325 95 A HN 2.947 nan 8.150 nan 0.000 0.437 99 T N 0.286 114.616 114.554 -0.375 0.000 2.896 99 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 99 T C 2.293 176.853 174.700 -0.234 0.000 1.050 99 T CA 1.725 63.521 62.100 -0.506 0.000 1.140 99 T CB -0.322 68.012 68.868 -0.890 0.000 0.877 99 T HN 0.159 nan 8.240 nan 0.000 0.457 100 V N 1.506 121.311 119.914 -0.181 0.000 2.392 100 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 100 V C 2.614 178.691 176.094 -0.028 0.000 1.059 100 V CA 1.583 63.834 62.300 -0.081 0.000 1.051 100 V CB -0.730 31.052 31.823 -0.069 0.000 0.658 100 V HN 0.485 nan 8.190 nan 0.000 0.455 101 I N 0.206 120.754 120.570 -0.037 0.000 2.235 101 I HA -0.133 4.037 4.170 -0.000 0.000 0.241 101 I C 2.660 178.792 176.117 0.026 0.000 1.085 101 I CA 1.358 62.657 61.300 -0.003 0.000 1.378 101 I CB -0.543 37.451 38.000 -0.010 0.000 1.076 101 I HN 0.251 nan 8.210 nan 0.000 0.415 102 A N -0.369 122.469 122.820 0.031 0.000 1.933 102 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 102 A C 2.451 180.114 177.584 0.132 0.000 1.175 102 A CA 2.022 54.115 52.037 0.093 0.000 0.628 102 A CB -0.723 18.360 19.000 0.138 0.000 0.814 102 A HN 0.340 nan 8.150 nan 0.000 0.444 103 S N 0.031 115.818 115.700 0.145 0.000 2.399 103 S HA -0.078 4.391 4.470 -0.000 0.000 0.231 103 S C 1.846 176.526 174.600 0.133 0.000 1.022 103 S CA 1.367 59.682 58.200 0.192 0.000 0.983 103 S CB -0.212 63.113 63.200 0.208 0.000 0.803 103 S HN 0.598 nan 8.310 nan 0.000 0.480 104 S N 1.164 116.917 115.700 0.087 0.000 2.650 104 S HA 0.222 4.692 4.470 -0.000 0.000 0.219 104 S C 1.000 175.628 174.600 0.047 0.000 0.960 104 S CA -0.100 58.138 58.200 0.064 0.000 0.925 104 S CB -0.056 63.173 63.200 0.048 0.000 0.775 104 S HN 0.568 nan 8.310 nan 0.000 0.525 105 G N 1.378 110.207 108.800 0.050 0.000 2.732 105 G HA2 0.446 4.406 3.960 -0.000 0.000 0.244 105 G HA3 0.446 4.406 3.960 -0.000 0.000 0.244 105 G C 0.104 175.012 174.900 0.014 0.000 1.226 105 G CA -0.274 44.844 45.100 0.030 0.000 0.860 105 G HN 0.484 nan 8.290 nan 0.000 0.583 106 A N 0.452 123.271 122.820 -0.002 0.000 2.477 106 A HA 0.418 4.738 4.320 -0.000 0.000 0.246 106 A C 0.729 178.298 177.584 -0.025 0.000 1.078 106 A CA -0.115 51.915 52.037 -0.013 0.000 0.770 106 A CB 0.198 19.186 19.000 -0.020 0.000 1.011 106 A HN 0.616 nan 8.150 nan 0.000 0.494 107 K N 1.030 121.416 120.400 -0.024 0.000 2.484 107 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 107 K C 1.347 177.911 176.600 -0.060 0.000 1.013 107 K CA 1.835 58.099 56.287 -0.038 0.000 1.029 107 K CB 0.050 32.534 32.500 -0.027 0.000 0.902 107 K HN 1.508 nan 8.250 nan 0.000 0.481 108 G N 3.241 111.982 108.800 -0.098 0.000 2.241 108 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.244 108 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.244 108 G C 0.245 175.002 174.900 -0.239 0.000 0.998 108 G CA 0.453 45.473 45.100 -0.133 0.000 0.621 108 G HN 0.578 nan 8.290 nan 0.000 0.519 109 K N 0.358 120.629 120.400 -0.214 0.000 2.861 109 K HA 0.352 4.672 4.320 -0.000 0.000 0.210 109 K C 0.285 176.724 176.600 -0.268 0.000 1.112 109 K CA -0.314 55.842 56.287 -0.218 0.000 1.076 109 K CB 0.677 33.201 32.500 0.041 0.000 0.853 109 K HN 0.238 nan 8.250 nan 0.000 0.463 110 R N 0.899 121.120 120.500 -0.465 0.000 2.310 110 R HA 0.349 4.688 4.340 -0.000 0.000 0.316 110 R C -0.883 175.224 176.300 -0.321 0.000 1.004 110 R CA -0.447 55.524 56.100 -0.215 0.000 0.900 110 R CB 0.572 30.824 30.300 -0.079 0.000 1.152 110 R HN -0.029 nan 8.270 nan 0.000 0.513 114 P HA -0.106 nan 4.420 nan 0.000 0.217 114 P C 0.647 177.985 177.300 0.063 0.000 1.148 114 P CA 1.324 64.463 63.100 0.066 0.000 0.834 114 P CB 0.184 31.915 31.700 0.051 0.000 0.783 115 N N -1.568 117.168 118.700 0.060 0.000 2.236 115 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 115 N C 0.566 176.111 175.510 0.058 0.000 1.114 115 N CA -0.018 53.061 53.050 0.048 0.000 0.859 115 N CB 0.212 38.717 38.487 0.029 0.000 0.982 115 N HN 0.060 nan 8.380 nan 0.000 0.493 116 A N 1.071 123.943 122.820 0.087 0.000 2.429 116 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 116 A C 0.261 177.936 177.584 0.152 0.000 1.088 116 A CA 0.350 52.458 52.037 0.117 0.000 0.784 116 A CB 0.488 19.580 19.000 0.153 0.000 1.038 116 A HN 0.202 nan 8.150 nan 0.000 0.501 117 E N -1.301 119.021 120.200 0.203 0.000 2.343 117 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 117 E C -1.759 175.115 176.600 0.457 0.000 0.895 117 E CA -0.360 56.230 56.400 0.318 0.000 0.767 117 E CB 1.943 31.805 29.700 0.269 0.000 1.248 117 E HN 0.617 nan 8.360 nan 0.000 0.440 121 H N 4.730 123.645 119.070 -0.259 0.000 3.001 121 H HA 0.305 4.861 4.556 -0.000 0.000 0.334 121 H C -0.382 174.845 175.328 -0.168 0.000 1.034 121 H CA 1.309 57.240 56.048 -0.195 0.000 1.420 121 H CB 0.739 30.369 29.762 -0.219 0.000 1.405 121 H HN 0.224 nan 8.280 nan 0.000 0.593 122 Q N 6.576 126.033 119.800 -0.571 0.000 2.456 122 Q HA 0.298 4.638 4.340 -0.000 0.000 0.252 122 Q C -2.159 173.484 176.000 -0.596 0.000 1.042 122 Q CA -1.908 53.618 55.803 -0.461 0.000 0.766 122 Q CB 1.128 29.736 28.738 -0.216 0.000 1.196 122 Q HN 0.663 nan 8.270 nan 0.000 0.504 140 P HA -0.177 nan 4.420 nan 0.000 0.214 140 P C 1.259 178.592 177.300 0.054 0.000 1.163 140 P CA 1.793 64.918 63.100 0.042 0.000 0.889 140 P CB 0.349 32.066 31.700 0.028 0.000 0.790 141 E N -1.908 118.323 120.200 0.052 0.000 2.130 141 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 141 E C 2.156 178.787 176.600 0.051 0.000 0.998 141 E CA 1.070 57.494 56.400 0.041 0.000 0.806 141 E CB -0.776 28.943 29.700 0.032 0.000 0.738 141 E HN 0.408 nan 8.360 nan 0.000 0.459 142 H N 0.463 119.529 119.070 -0.006 0.000 2.357 142 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 142 H C 2.008 177.330 175.328 -0.010 0.000 1.082 142 H CA 1.293 57.336 56.048 -0.008 0.000 1.342 142 H CB -0.221 29.536 29.762 -0.009 0.000 1.389 142 H HN 0.171 nan 8.280 nan 0.000 0.511 143 L N 0.088 121.434 121.223 0.204 0.000 2.079 143 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 143 L C 2.759 179.651 176.870 0.037 0.000 1.081 143 L CA 0.769 55.684 54.840 0.125 0.000 0.752 143 L CB -0.333 41.773 42.059 0.079 0.000 0.896 143 L HN 0.203 nan 8.230 nan 0.000 0.433 144 L N -0.148 121.085 121.223 0.017 0.000 2.217 144 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 144 L C 2.515 179.359 176.870 -0.044 0.000 1.107 144 L CA 1.439 56.276 54.840 -0.005 0.000 0.783 144 L CB -0.367 41.691 42.059 -0.001 0.000 0.919 144 L HN 0.142 nan 8.230 nan 0.000 0.442 145 K N -1.667 118.680 120.400 -0.088 0.000 2.116 145 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 145 K C 1.824 178.343 176.600 -0.134 0.000 1.052 145 K CA 1.519 57.728 56.287 -0.130 0.000 0.952 145 K CB 0.005 32.385 32.500 -0.200 0.000 0.729 145 K HN 0.192 nan 8.250 nan 0.000 0.446 146 T N 1.089 115.556 114.554 -0.145 0.000 2.777 146 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 146 T C 1.781 176.455 174.700 -0.043 0.000 1.040 146 T CA 0.970 63.016 62.100 -0.090 0.000 1.141 146 T CB -0.128 68.724 68.868 -0.027 0.000 0.868 146 T HN 0.267 nan 8.240 nan 0.000 0.444 147 R N 1.667 122.151 120.500 -0.027 0.000 2.092 147 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 147 R C 2.198 178.496 176.300 -0.003 0.000 1.119 147 R CA 1.796 57.891 56.100 -0.008 0.000 0.970 147 R CB -0.511 29.799 30.300 0.016 0.000 0.864 147 R HN 0.405 nan 8.270 nan 0.000 0.440 148 N N 0.033 118.718 118.700 -0.025 0.000 2.188 148 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 148 N C 1.309 176.806 175.510 -0.021 0.000 1.018 148 N CA 2.325 55.355 53.050 -0.034 0.000 0.858 148 N CB -0.587 37.864 38.487 -0.059 0.000 0.989 148 N HN 0.049 nan 8.380 nan 0.000 0.426 149 T N 0.837 115.373 114.554 -0.031 0.000 2.788 149 T HA 0.012 4.361 4.350 -0.000 0.000 0.268 149 T C 1.766 176.463 174.700 -0.005 0.000 1.044 149 T CA 1.203 63.289 62.100 -0.023 0.000 1.139 149 T CB -0.172 68.674 68.868 -0.037 0.000 0.867 149 T HN 0.190 nan 8.240 nan 0.000 0.454 150 L N 0.382 121.602 121.223 -0.005 0.000 2.095 150 L HA 0.040 4.380 4.340 -0.000 0.000 0.204 150 L C 2.636 179.522 176.870 0.026 0.000 1.080 150 L CA 1.180 56.019 54.840 -0.001 0.000 0.759 150 L CB -0.520 41.525 42.059 -0.023 0.000 0.914 150 L HN 0.257 nan 8.230 nan 0.000 0.439 151 E N 0.260 120.485 120.200 0.041 0.000 2.204 151 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 151 E C 2.063 178.715 176.600 0.085 0.000 0.990 151 E CA 0.827 57.277 56.400 0.083 0.000 0.821 151 E CB 0.062 29.825 29.700 0.105 0.000 0.750 151 E HN 0.319 nan 8.360 nan 0.000 0.477 152 K N 0.764 121.194 120.400 0.051 0.000 2.103 152 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 152 K C 2.050 178.687 176.600 0.061 0.000 1.052 152 K CA 0.625 56.940 56.287 0.046 0.000 0.945 152 K CB 0.092 32.604 32.500 0.020 0.000 0.722 152 K HN 0.088 nan 8.250 nan 0.000 0.443 153 I N 1.096 121.701 120.570 0.058 0.000 2.315 153 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 153 I C 2.070 178.258 176.117 0.119 0.000 1.117 153 I CA 0.979 62.320 61.300 0.068 0.000 1.404 153 I CB -0.076 37.951 38.000 0.046 0.000 1.071 153 I HN 0.176 nan 8.210 nan 0.000 0.419 154 L N 0.305 121.618 121.223 0.151 0.000 2.109 154 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 154 L C 2.840 179.916 176.870 0.343 0.000 1.086 154 L CA 1.125 56.138 54.840 0.288 0.000 0.760 154 L CB -0.615 41.600 42.059 0.261 0.000 0.910 154 L HN 0.201 nan 8.230 nan 0.000 0.437 155 A N 0.005 122.955 122.820 0.218 0.000 1.877 155 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 155 A C 2.157 179.799 177.584 0.096 0.000 1.186 155 A CA 1.858 53.984 52.037 0.148 0.000 0.620 155 A CB -0.490 18.571 19.000 0.102 0.000 0.822 155 A HN 0.408 nan 8.150 nan 0.000 0.443 156 E N -0.283 119.970 120.200 0.088 0.000 2.153 156 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 156 E C 1.479 178.120 176.600 0.068 0.000 0.988 156 E CA 1.119 57.555 56.400 0.060 0.000 0.811 156 E CB -0.077 29.653 29.700 0.051 0.000 0.746 156 E HN 0.546 nan 8.360 nan 0.000 0.466 157 N N -0.590 118.183 118.700 0.122 0.000 2.457 157 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 157 N C 1.352 176.926 175.510 0.107 0.000 1.050 157 N CA 1.056 54.192 53.050 0.143 0.000 0.906 157 N CB 0.320 38.945 38.487 0.230 0.000 0.968 157 N HN 0.097 nan 8.380 nan 0.000 0.445 158 S N -1.877 113.851 115.700 0.047 0.000 2.540 158 S HA 0.297 4.767 4.470 -0.000 0.000 0.222 158 S C 1.312 175.826 174.600 -0.143 0.000 1.008 158 S CA 0.241 58.350 58.200 -0.151 0.000 0.939 158 S CB 0.360 63.307 63.200 -0.423 0.000 0.865 158 S HN 0.252 nan 8.310 nan 0.000 0.499 159 G N 1.446 110.204 108.800 -0.070 0.000 2.225 159 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.267 159 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.267 159 G C -0.119 174.720 174.900 -0.102 0.000 1.024 159 G CA 0.392 45.446 45.100 -0.075 0.000 0.784 159 G HN 0.550 nan 8.290 nan 0.000 0.507 160 Q N -0.334 119.407 119.800 -0.098 0.000 2.333 160 Q HA 0.687 5.027 4.340 -0.000 0.000 0.266 160 Q C 0.837 176.814 176.000 -0.038 0.000 1.053 160 Q CA 0.053 55.787 55.803 -0.116 0.000 0.890 160 Q CB 1.708 30.335 28.738 -0.185 0.000 1.337 160 Q HN 0.632 nan 8.270 nan 0.000 0.474 164 K N 1.527 121.980 120.400 0.089 0.000 2.025 164 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 164 K C 1.781 178.483 176.600 0.169 0.000 1.049 164 K CA 1.652 57.992 56.287 0.087 0.000 0.933 164 K CB 0.053 32.562 32.500 0.014 0.000 0.714 164 K HN -0.003 nan 8.250 nan 0.000 0.438 165 V N 0.729 120.770 119.914 0.211 0.000 2.307 165 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 165 V C 2.313 178.539 176.094 0.219 0.000 1.045 165 V CA 2.230 64.699 62.300 0.282 0.000 1.024 165 V CB -0.765 31.226 31.823 0.280 0.000 0.651 165 V HN 0.506 nan 8.190 nan 0.000 0.449 166 H N 0.890 120.021 119.070 0.103 0.000 2.352 166 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 166 H C 2.105 177.474 175.328 0.069 0.000 1.097 166 H CA 2.023 58.115 56.048 0.074 0.000 1.311 166 H CB -0.241 29.552 29.762 0.052 0.000 1.377 166 H HN 0.365 nan 8.280 nan 0.000 0.504 167 A N 0.141 122.952 122.820 -0.014 0.000 1.897 167 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 167 A C 2.062 179.627 177.584 -0.033 0.000 1.181 167 A CA 1.540 53.536 52.037 -0.069 0.000 0.620 167 A CB -0.245 18.762 19.000 0.012 0.000 0.821 167 A HN 0.491 nan 8.150 nan 0.000 0.443 168 D N 0.046 120.479 120.400 0.055 0.000 2.219 168 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 168 D C 2.000 178.307 176.300 0.011 0.000 0.970 168 D CA 1.297 55.343 54.000 0.076 0.000 0.851 168 D CB -0.168 40.761 40.800 0.214 0.000 0.943 168 D HN 0.437 nan 8.370 nan 0.000 0.488 169 A N 1.171 123.997 122.820 0.010 0.000 2.021 169 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 169 A C 1.836 179.416 177.584 -0.007 0.000 1.163 169 A CA 0.636 52.684 52.037 0.018 0.000 0.676 169 A CB -0.327 18.715 19.000 0.070 0.000 0.818 169 A HN 0.320 nan 8.150 nan 0.000 0.453 170 E N 0.364 120.505 120.200 -0.098 0.000 2.502 170 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 170 E C 0.200 176.670 176.600 -0.216 0.000 1.062 170 E CA -0.322 55.986 56.400 -0.153 0.000 0.867 170 E CB -0.110 29.484 29.700 -0.176 0.000 0.888 170 E HN 0.534 nan 8.360 nan 0.000 0.510 171 R N 1.003 121.388 120.500 -0.193 0.000 2.500 171 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 171 R C -0.936 175.174 176.300 -0.317 0.000 1.051 171 R CA -0.549 55.435 56.100 -0.194 0.000 1.088 171 R CB 0.515 30.752 30.300 -0.105 0.000 1.063 171 R HN -0.026 nan 8.270 nan 0.000 0.511 172 D N 1.150 121.379 120.400 -0.285 0.000 2.479 172 D HA 0.114 4.754 4.640 -0.000 0.000 0.218 172 D C -0.913 175.262 176.300 -0.209 0.000 1.131 172 D CA -0.075 53.742 54.000 -0.305 0.000 0.916 172 D CB 0.363 41.025 40.800 -0.231 0.000 1.022 172 D HN 0.327 nan 8.370 nan 0.000 0.515 173 N N 2.586 121.125 118.700 -0.269 0.000 2.504 173 N HA 0.286 5.026 4.740 -0.000 0.000 0.280 173 N C -1.282 174.124 175.510 -0.174 0.000 1.052 173 N CA -0.686 52.286 53.050 -0.130 0.000 0.887 173 N CB 0.674 39.124 38.487 -0.061 0.000 1.323 173 N HN 0.154 nan 8.380 nan 0.000 0.509 177 A N 0.440 123.313 122.820 0.089 0.000 1.898 177 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 177 A C 2.129 179.739 177.584 0.042 0.000 1.183 177 A CA 2.108 54.183 52.037 0.064 0.000 0.622 177 A CB -1.331 17.712 19.000 0.071 0.000 0.824 177 A HN 0.859 nan 8.150 nan 0.000 0.444 178 Q N 0.594 120.424 119.800 0.049 0.000 2.014 178 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 178 Q C 1.778 177.805 176.000 0.045 0.000 0.993 178 Q CA 2.626 58.453 55.803 0.041 0.000 0.850 178 Q CB -0.584 28.179 28.738 0.041 0.000 0.916 178 Q HN 0.745 nan 8.270 nan 0.000 0.417 179 E N -1.093 119.147 120.200 0.066 0.000 2.097 179 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 179 E C 1.893 178.553 176.600 0.100 0.000 1.000 179 E CA 1.714 58.169 56.400 0.091 0.000 0.804 179 E CB -0.190 29.578 29.700 0.114 0.000 0.740 179 E HN 0.450 nan 8.360 nan 0.000 0.454 180 T N 1.199 115.785 114.554 0.052 0.000 2.951 180 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 180 T C 1.768 176.457 174.700 -0.019 0.000 1.073 180 T CA 0.528 62.619 62.100 -0.015 0.000 1.134 180 T CB -0.075 68.650 68.868 -0.237 0.000 0.884 180 T HN 0.033 nan 8.240 nan 0.000 0.479 181 L N 1.301 122.516 121.223 -0.013 0.000 2.072 181 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 181 L C 2.248 179.103 176.870 -0.024 0.000 1.079 181 L CA 1.719 56.544 54.840 -0.024 0.000 0.752 181 L CB -0.499 41.552 42.059 -0.014 0.000 0.906 181 L HN 0.149 nan 8.230 nan 0.000 0.436 182 E N -1.433 118.768 120.200 0.001 0.000 2.058 182 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 182 E C 2.095 178.662 176.600 -0.055 0.000 0.997 182 E CA 1.848 58.237 56.400 -0.017 0.000 0.801 182 E CB -0.369 29.337 29.700 0.010 0.000 0.746 182 E HN 0.561 nan 8.360 nan 0.000 0.450 183 Y N -0.129 120.082 120.300 -0.148 0.000 2.207 183 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 183 Y C 1.455 177.105 175.900 -0.418 0.000 1.156 183 Y CA 1.622 59.554 58.100 -0.280 0.000 1.182 183 Y CB 0.198 38.477 38.460 -0.303 0.000 0.979 183 Y HN 0.198 nan 8.280 nan 0.000 0.521 184 G N -1.790 106.914 108.800 -0.159 0.000 2.164 184 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.212 184 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.212 184 G C 0.529 175.317 174.900 -0.185 0.000 1.031 184 G CA 0.136 45.130 45.100 -0.175 0.000 0.730 184 G HN 0.464 nan 8.290 nan 0.000 0.501 185 F N 0.055 119.998 119.950 -0.011 0.000 2.512 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.296 185 F C 1.881 177.613 175.800 -0.113 0.000 1.110 185 F CA 0.784 58.742 58.000 -0.070 0.000 1.446 185 F CB 0.167 39.024 39.000 -0.239 0.000 1.092 185 F HN 0.465 nan 8.300 nan 0.000 0.554 186 I N -3.935 116.637 120.570 0.004 0.000 3.264 186 I HA 0.435 4.605 4.170 -0.000 0.000 0.309 186 I C -0.086 175.978 176.117 -0.088 0.000 1.099 186 I CA -0.832 60.439 61.300 -0.049 0.000 0.989 186 I CB 1.615 39.579 38.000 -0.061 0.000 1.250 186 I HN -0.279 nan 8.210 nan 0.000 0.478 187 D N -0.067 120.239 120.400 -0.157 0.000 2.531 187 D HA 0.203 4.843 4.640 -0.000 0.000 0.263 187 D C -0.221 175.986 176.300 -0.155 0.000 1.057 187 D CA 0.676 54.572 54.000 -0.174 0.000 0.909 187 D CB 0.925 41.575 40.800 -0.250 0.000 1.236 187 D HN 0.577 nan 8.370 nan 0.000 0.494 188 E N 0.644 120.735 120.200 -0.182 0.000 2.290 188 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 188 E C -0.434 176.215 176.600 0.083 0.000 0.889 188 E CA -0.425 55.955 56.400 -0.032 0.000 0.760 188 E CB 2.971 32.688 29.700 0.029 0.000 1.206 188 E HN -0.064 nan 8.360 nan 0.000 0.419 192 N N 1.471 120.187 118.700 0.027 0.000 2.801 192 N HA 0.178 4.918 4.740 -0.000 0.000 0.235 192 N C -0.375 175.143 175.510 0.014 0.000 1.069 192 N CA -0.373 52.689 53.050 0.020 0.000 0.946 192 N CB 0.035 38.535 38.487 0.021 0.000 1.212 192 N HN 0.504 nan 8.380 nan 0.000 0.509 193 N N 0.411 119.117 118.700 0.009 0.000 2.434 193 N HA -0.050 4.690 4.740 -0.000 0.000 0.196 193 N C 0.312 175.824 175.510 0.002 0.000 1.183 193 N CA 0.052 53.105 53.050 0.005 0.000 0.849 193 N CB 0.214 38.702 38.487 0.001 0.000 0.992 193 N HN 0.598 nan 8.380 nan 0.000 0.460 194 S N 0.000 115.702 115.700 0.003 0.000 2.498 194 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 194 S CA 0.000 58.201 58.200 0.001 0.000 1.107 194 S CB 0.000 63.200 63.200 0.000 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517