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 1uif_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRVGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 5.141 125.041 119.914 -0.024 0.000 2.311 2 V HA 0.400 4.512 4.120 -0.014 0.000 0.275 2 V C -0.213 175.907 176.094 0.043 0.000 1.022 2 V CA -0.567 61.787 62.300 0.090 0.000 0.830 2 V CB 0.132 32.007 31.823 0.088 0.000 1.012 2 V HN 0.549 nan 8.190 nan 0.000 0.452 3 F N 2.554 122.528 119.950 0.039 0.000 2.444 3 F HA 0.538 5.066 4.527 0.001 0.000 0.331 3 F C 1.339 177.063 175.800 -0.127 0.000 1.167 3 F CA 0.667 58.625 58.000 -0.070 0.000 1.262 3 F CB 0.701 39.603 39.000 -0.164 0.000 1.196 3 F HN 0.533 nan 8.300 nan 0.000 0.583 4 G N 1.296 110.120 108.800 0.040 0.000 2.477 4 G HA2 0.267 4.219 3.960 -0.014 0.000 0.304 4 G HA3 0.267 4.219 3.960 -0.014 0.000 0.304 4 G C 0.663 175.419 174.900 -0.240 0.000 1.175 4 G CA -0.627 44.450 45.100 -0.038 0.000 0.907 4 G HN 0.739 nan 8.290 nan 0.000 0.509 5 R N -0.169 120.190 120.500 -0.235 0.000 2.097 5 R HA -0.143 4.189 4.340 -0.014 0.000 0.236 5 R C 2.366 178.557 176.300 -0.182 0.000 1.135 5 R CA 2.295 58.209 56.100 -0.310 0.000 0.934 5 R CB -0.651 29.683 30.300 0.057 0.000 0.846 5 R HN 0.542 nan 8.270 nan 0.000 0.431 6 c N 0.433 118.997 118.600 -0.061 0.000 2.432 6 c HA -0.011 4.551 4.570 -0.014 0.000 0.280 6 c C 2.504 176.575 174.090 -0.031 0.000 1.353 6 c CA 0.601 56.913 56.329 -0.028 0.000 1.766 6 c CB -0.756 41.755 42.510 0.001 0.000 1.924 6 c HN 0.655 nan 8.230 nan 0.000 0.509 7 E N 0.765 120.955 120.200 -0.016 0.000 2.051 7 E HA -0.227 4.115 4.350 -0.014 0.000 0.192 7 E C 2.062 178.698 176.600 0.060 0.000 0.991 7 E CA 1.063 57.496 56.400 0.056 0.000 0.799 7 E CB -0.173 29.595 29.700 0.113 0.000 0.748 7 E HN 0.488 nan 8.360 nan 0.000 0.449 8 L N 0.978 122.165 121.223 -0.060 0.000 2.056 8 L HA -0.056 4.276 4.340 -0.014 0.000 0.207 8 L C 2.317 179.034 176.870 -0.255 0.000 1.078 8 L CA 2.118 56.744 54.840 -0.356 0.000 0.749 8 L CB -0.806 40.888 42.059 -0.608 0.000 0.901 8 L HN 0.195 nan 8.230 nan 0.000 0.433 9 A N -0.317 122.403 122.820 -0.166 0.000 1.892 9 A HA -0.228 4.084 4.320 -0.014 0.000 0.218 9 A C 2.456 179.996 177.584 -0.073 0.000 1.188 9 A CA 2.281 54.266 52.037 -0.087 0.000 0.631 9 A CB -1.289 17.697 19.000 -0.024 0.000 0.822 9 A HN 0.590 nan 8.150 nan 0.000 0.447 10 A N -0.538 122.250 122.820 -0.054 0.000 1.930 10 A HA 0.218 4.530 4.320 -0.014 0.000 0.217 10 A C 2.484 180.036 177.584 -0.053 0.000 1.175 10 A CA 1.985 54.001 52.037 -0.036 0.000 0.627 10 A CB -0.918 18.076 19.000 -0.011 0.000 0.815 10 A HN 1.085 nan 8.150 nan 0.000 0.443 11 A N -0.653 122.125 122.820 -0.071 0.000 1.930 11 A HA -0.049 4.263 4.320 -0.014 0.000 0.217 11 A C 2.235 179.729 177.584 -0.151 0.000 1.175 11 A CA 1.655 53.641 52.037 -0.085 0.000 0.627 11 A CB -0.484 18.466 19.000 -0.083 0.000 0.815 11 A HN 0.517 nan 8.150 nan 0.000 0.443 12 M N -0.938 118.543 119.600 -0.199 0.000 2.132 12 M HA -0.114 4.357 4.480 -0.014 0.000 0.263 12 M C 2.282 178.466 176.300 -0.193 0.000 1.065 12 M CA 1.767 56.923 55.300 -0.240 0.000 1.122 12 M CB -0.243 32.205 32.600 -0.255 0.000 1.365 12 M HN 0.437 nan 8.290 nan 0.000 0.411 13 K N 0.540 120.867 120.400 -0.122 0.000 2.026 13 K HA -0.202 4.110 4.320 -0.014 0.000 0.208 13 K C 2.133 178.686 176.600 -0.078 0.000 1.048 13 K CA 1.432 57.671 56.287 -0.080 0.000 0.929 13 K CB -0.111 32.365 32.500 -0.040 0.000 0.713 13 K HN 0.168 nan 8.250 nan 0.000 0.439 14 R N 0.778 121.234 120.500 -0.073 0.000 2.091 14 R HA -0.112 4.219 4.340 -0.014 0.000 0.238 14 R C 1.834 178.087 176.300 -0.078 0.000 1.136 14 R CA 1.810 57.874 56.100 -0.060 0.000 0.959 14 R CB -0.200 30.070 30.300 -0.048 0.000 0.856 14 R HN 0.255 nan 8.270 nan 0.000 0.437 15 V N -2.002 117.843 119.914 -0.116 0.000 3.620 15 V HA 0.346 4.458 4.120 -0.014 0.000 0.286 15 V C 0.748 176.741 176.094 -0.168 0.000 1.288 15 V CA 0.453 62.669 62.300 -0.140 0.000 1.178 15 V CB -0.282 31.435 31.823 -0.175 0.000 0.986 15 V HN 0.469 nan 8.190 nan 0.000 0.431 16 G N 0.493 109.212 108.800 -0.135 0.000 2.212 16 G HA2 -0.236 3.716 3.960 -0.014 0.000 0.255 16 G HA3 -0.236 3.716 3.960 -0.014 0.000 0.255 16 G C 0.300 175.102 174.900 -0.164 0.000 1.062 16 G CA 0.568 45.603 45.100 -0.108 0.000 0.815 16 G HN 0.531 nan 8.290 nan 0.000 0.497 17 L N -0.544 120.518 121.223 -0.269 0.000 2.416 17 L HA 0.161 4.493 4.340 -0.014 0.000 0.216 17 L C 1.375 178.150 176.870 -0.159 0.000 1.098 17 L CA 0.266 54.835 54.840 -0.452 0.000 0.840 17 L CB 0.039 41.578 42.059 -0.866 0.000 0.981 17 L HN 0.336 nan 8.230 nan 0.000 0.462 18 D N 1.283 121.667 120.400 -0.027 0.000 2.451 18 D HA -0.107 4.525 4.640 -0.014 0.000 0.254 18 D C 0.589 176.984 176.300 0.159 0.000 1.204 18 D CA 0.608 54.671 54.000 0.105 0.000 0.896 18 D CB 0.173 41.012 40.800 0.064 0.000 1.136 18 D HN 0.071 nan 8.370 nan 0.000 0.499 19 N N 2.259 121.106 118.700 0.246 0.000 2.741 19 N HA -0.310 4.422 4.740 -0.014 0.000 0.251 19 N C -0.786 174.854 175.510 0.217 0.000 1.112 19 N CA 0.387 53.560 53.050 0.205 0.000 0.750 19 N CB -1.713 36.838 38.487 0.106 0.000 1.119 19 N HN 0.567 nan 8.380 nan 0.000 0.561 20 Y N 2.176 122.599 120.300 0.204 0.000 2.544 20 Y HA 0.085 4.628 4.550 -0.012 0.000 0.330 20 Y C 1.279 177.356 175.900 0.295 0.000 1.136 20 Y CA 0.363 58.560 58.100 0.162 0.000 1.417 20 Y CB 0.461 38.943 38.460 0.036 0.000 1.229 20 Y HN 0.043 nan 8.280 nan 0.000 0.532 21 R N 4.046 124.370 120.500 -0.293 0.000 3.758 21 R HA -0.205 4.127 4.340 -0.014 0.000 0.299 21 R C 0.990 177.297 176.300 0.011 0.000 1.182 21 R CA 0.993 57.038 56.100 -0.092 0.000 0.809 21 R CB -2.105 28.260 30.300 0.108 0.000 1.249 21 R HN 1.471 nan 8.270 nan 0.000 0.497 22 G N -1.716 107.067 108.800 -0.027 0.000 2.176 22 G HA2 -0.375 3.576 3.960 -0.014 0.000 0.253 22 G HA3 -0.375 3.576 3.960 -0.014 0.000 0.253 22 G C -0.198 174.579 174.900 -0.205 0.000 0.979 22 G CA 0.457 45.471 45.100 -0.144 0.000 0.641 22 G HN 0.357 nan 8.290 nan 0.000 0.530 23 Y N 2.465 122.819 120.300 0.090 0.000 2.404 23 Y HA 0.529 5.071 4.550 -0.013 0.000 0.344 23 Y C 1.232 177.236 175.900 0.174 0.000 0.970 23 Y CA -0.245 57.879 58.100 0.040 0.000 1.180 23 Y CB 1.177 39.519 38.460 -0.197 0.000 1.138 23 Y HN 0.371 nan 8.280 nan 0.000 0.510 24 S N 2.421 118.257 115.700 0.227 0.000 2.576 24 S HA -0.019 4.443 4.470 -0.014 0.000 0.272 24 S C 1.153 175.940 174.600 0.311 0.000 1.352 24 S CA -0.731 57.606 58.200 0.228 0.000 1.021 24 S CB 0.757 64.052 63.200 0.158 0.000 0.887 24 S HN 0.748 nan 8.310 nan 0.000 0.542 25 L N 2.884 124.277 121.223 0.283 0.000 2.081 25 L HA 0.039 4.371 4.340 -0.014 0.000 0.212 25 L C 2.487 179.509 176.870 0.253 0.000 1.080 25 L CA 2.406 57.418 54.840 0.287 0.000 0.754 25 L CB -1.566 40.589 42.059 0.160 0.000 0.893 25 L HN 1.032 nan 8.230 nan 0.000 0.433 26 G N -1.025 107.911 108.800 0.227 0.000 2.450 26 G HA2 -0.315 3.637 3.960 -0.014 0.000 0.220 26 G HA3 -0.315 3.637 3.960 -0.014 0.000 0.220 26 G C 1.503 176.531 174.900 0.213 0.000 1.130 26 G CA 0.851 46.110 45.100 0.265 0.000 0.760 26 G HN 0.478 nan 8.290 nan 0.000 0.557 27 N N 0.191 118.985 118.700 0.157 0.000 2.084 27 N HA -0.113 4.619 4.740 -0.014 0.000 0.190 27 N C 2.013 177.406 175.510 -0.196 0.000 1.030 27 N CA 1.269 54.351 53.050 0.053 0.000 0.849 27 N CB -0.298 38.140 38.487 -0.081 0.000 1.012 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.193 122.423 121.300 -0.117 0.000 2.381 28 W HA -0.027 4.625 4.660 -0.014 0.000 0.301 28 W C 2.367 178.740 176.519 -0.245 0.000 1.205 28 W CA 0.064 57.250 57.345 -0.264 0.000 1.285 28 W CB -0.693 28.621 29.460 -0.244 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.435 119.504 119.914 0.041 0.000 2.358 29 V HA -0.323 3.789 4.120 -0.014 0.000 0.246 29 V C 2.165 178.054 176.094 -0.341 0.000 1.047 29 V CA 1.713 63.982 62.300 -0.052 0.000 1.035 29 V CB -1.130 30.721 31.823 0.048 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 0.432 118.694 118.600 -0.563 0.000 2.429 30 c HA -0.090 4.471 4.570 -0.014 0.000 0.277 30 c C 3.083 176.865 174.090 -0.514 0.000 1.262 30 c CA 0.901 56.623 56.329 -1.012 0.000 1.733 30 c CB -1.175 41.027 42.510 -0.513 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.336 123.017 122.820 -0.233 0.000 1.902 31 A HA 0.106 4.418 4.320 -0.014 0.000 0.217 31 A C 2.476 179.918 177.584 -0.237 0.000 1.181 31 A CA 2.212 54.148 52.037 -0.168 0.000 0.623 31 A CB -1.154 17.638 19.000 -0.347 0.000 0.818 31 A HN 0.840 nan 8.150 nan 0.000 0.443 32 A N -0.047 122.631 122.820 -0.236 0.000 1.902 32 A HA -0.152 4.160 4.320 -0.014 0.000 0.217 32 A C 2.059 179.433 177.584 -0.349 0.000 1.181 32 A CA 2.390 54.337 52.037 -0.150 0.000 0.623 32 A CB -0.429 18.591 19.000 0.034 0.000 0.818 32 A HN 0.479 nan 8.150 nan 0.000 0.443 33 K N -0.415 119.557 120.400 -0.713 0.000 1.991 33 K HA -0.136 4.176 4.320 -0.014 0.000 0.212 33 K C 1.317 177.342 176.600 -0.958 0.000 1.049 33 K CA 2.059 57.504 56.287 -1.403 0.000 0.932 33 K CB -0.698 30.708 32.500 -1.823 0.000 0.717 33 K HN 0.360 nan 8.250 nan 0.000 0.441 34 F N 1.152 120.885 119.950 -0.362 0.000 2.456 34 F HA 0.102 4.622 4.527 -0.011 0.000 0.298 34 F C 2.115 177.844 175.800 -0.118 0.000 1.104 34 F CA 0.611 58.493 58.000 -0.196 0.000 1.435 34 F CB -0.133 38.788 39.000 -0.133 0.000 1.078 34 F HN 0.109 nan 8.300 nan 0.000 0.546 35 E N -0.245 119.954 120.200 -0.002 0.000 2.060 35 E HA -0.056 4.286 4.350 -0.014 0.000 0.189 35 E C 2.038 178.645 176.600 0.011 0.000 0.974 35 E CA 1.636 58.064 56.400 0.046 0.000 0.808 35 E CB -0.262 29.475 29.700 0.062 0.000 0.768 35 E HN 0.405 nan 8.360 nan 0.000 0.453 36 S N -0.874 114.793 115.700 -0.055 0.000 2.687 36 S HA 0.106 4.567 4.470 -0.014 0.000 0.247 36 S C 0.518 175.069 174.600 -0.081 0.000 1.050 36 S CA 0.218 58.400 58.200 -0.030 0.000 1.063 36 S CB 0.370 63.583 63.200 0.023 0.000 1.039 36 S HN 0.077 nan 8.310 nan 0.000 0.580 37 N N 0.930 119.479 118.700 -0.252 0.000 2.776 37 N HA -0.204 4.528 4.740 -0.014 0.000 0.249 37 N C -0.481 174.890 175.510 -0.231 0.000 1.111 37 N CA 0.873 53.697 53.050 -0.377 0.000 0.711 37 N CB -2.387 36.005 38.487 -0.159 0.000 1.065 37 N HN 0.541 nan 8.380 nan 0.000 0.556 38 F N -3.657 116.270 119.950 -0.039 0.000 2.988 38 F HA -0.260 4.259 4.527 -0.014 0.000 0.287 38 F C 0.723 176.593 175.800 0.117 0.000 0.781 38 F CA 0.730 58.746 58.000 0.026 0.000 1.221 38 F CB -2.140 36.896 39.000 0.060 0.000 1.392 38 F HN 0.427 nan 8.300 nan 0.000 0.425 39 N N 0.811 119.641 118.700 0.216 0.000 2.457 39 N HA 0.320 5.052 4.740 -0.014 0.000 0.250 39 N C 1.140 176.746 175.510 0.161 0.000 0.982 39 N CA 0.505 53.659 53.050 0.175 0.000 0.941 39 N CB 1.201 39.750 38.487 0.104 0.000 1.120 39 N HN 0.192 nan 8.380 nan 0.000 0.505 40 T N 0.837 115.509 114.554 0.197 0.000 2.881 40 T HA -0.167 4.175 4.350 -0.014 0.000 0.270 40 T C 0.989 175.767 174.700 0.131 0.000 1.068 40 T CA 1.273 63.477 62.100 0.173 0.000 1.131 40 T CB -0.121 68.868 68.868 0.202 0.000 0.871 40 T HN 0.591 nan 8.240 nan 0.000 0.479 41 Q N 0.857 120.722 119.800 0.109 0.000 2.403 41 Q HA 0.451 4.782 4.340 -0.014 0.000 0.203 41 Q C 0.804 176.853 176.000 0.081 0.000 0.932 41 Q CA -0.150 55.710 55.803 0.094 0.000 0.945 41 Q CB 0.100 28.881 28.738 0.072 0.000 1.045 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.827 124.692 122.820 0.075 0.000 2.488 42 A HA 0.283 4.595 4.320 -0.014 0.000 0.249 42 A C 0.359 177.952 177.584 0.015 0.000 1.083 42 A CA 0.233 52.297 52.037 0.044 0.000 0.768 42 A CB 0.129 19.154 19.000 0.042 0.000 1.017 42 A HN 0.219 nan 8.150 nan 0.000 0.496 43 T N 0.509 115.038 114.554 -0.040 0.000 2.912 43 T HA 0.688 5.030 4.350 -0.014 0.000 0.299 43 T C -0.987 173.632 174.700 -0.135 0.000 1.052 43 T CA -1.067 60.934 62.100 -0.166 0.000 0.996 43 T CB 1.540 70.281 68.868 -0.211 0.000 1.070 43 T HN 0.554 nan 8.240 nan 0.000 0.465 44 N N 1.084 119.679 118.700 -0.175 0.000 2.397 44 N HA 0.398 5.130 4.740 -0.014 0.000 0.291 44 N C -1.122 174.320 175.510 -0.113 0.000 1.065 44 N CA -0.720 52.270 53.050 -0.099 0.000 0.884 44 N CB 3.070 41.531 38.487 -0.043 0.000 1.551 44 N HN 0.644 nan 8.380 nan 0.000 0.487 45 R N 1.194 121.647 120.500 -0.077 0.000 2.459 45 R HA 0.336 4.668 4.340 -0.014 0.000 0.281 45 R C -0.392 175.892 176.300 -0.026 0.000 1.050 45 R CA -0.043 56.023 56.100 -0.057 0.000 1.055 45 R CB 0.489 30.766 30.300 -0.038 0.000 1.045 45 R HN 0.564 nan 8.270 nan 0.000 0.495 46 N N -0.690 118.002 118.700 -0.013 0.000 2.483 46 N HA 0.181 4.913 4.740 -0.014 0.000 0.285 46 N C 0.430 175.942 175.510 0.002 0.000 1.210 46 N CA -0.262 52.791 53.050 0.004 0.000 0.931 46 N CB 1.471 39.969 38.487 0.019 0.000 1.220 46 N HN 0.752 nan 8.380 nan 0.000 0.542 47 T N -2.566 111.992 114.554 0.007 0.000 2.821 47 T HA -0.184 4.158 4.350 -0.014 0.000 0.267 47 T C 1.070 175.770 174.700 -0.000 0.000 1.046 47 T CA 1.267 63.370 62.100 0.004 0.000 1.139 47 T CB -0.389 68.484 68.868 0.008 0.000 0.871 47 T HN 0.678 nan 8.240 nan 0.000 0.454 48 D N 1.358 121.758 120.400 -0.000 0.000 2.363 48 D HA 0.194 4.826 4.640 -0.014 0.000 0.226 48 D C 1.675 177.962 176.300 -0.021 0.000 1.020 48 D CA 0.673 54.666 54.000 -0.011 0.000 0.892 48 D CB -0.840 39.952 40.800 -0.014 0.000 0.900 48 D HN 0.653 nan 8.370 nan 0.000 0.531 49 G N 0.014 108.806 108.800 -0.013 0.000 2.217 49 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.246 49 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.246 49 G C 0.526 175.421 174.900 -0.009 0.000 0.990 49 G CA 0.480 45.572 45.100 -0.013 0.000 0.627 49 G HN 0.825 nan 8.290 nan 0.000 0.522 50 S N -0.371 115.322 115.700 -0.011 0.000 2.634 50 S HA 0.719 5.181 4.470 -0.014 0.000 0.261 50 S C 0.039 174.652 174.600 0.021 0.000 1.271 50 S CA 0.806 59.010 58.200 0.008 0.000 0.985 50 S CB 1.845 65.039 63.200 -0.009 0.000 0.968 50 S HN 0.796 nan 8.310 nan 0.000 0.568 51 T N 1.099 115.686 114.554 0.055 0.000 2.912 51 T HA 0.470 4.812 4.350 -0.014 0.000 0.299 51 T C -1.705 172.938 174.700 -0.094 0.000 1.052 51 T CA -0.723 61.330 62.100 -0.079 0.000 0.996 51 T CB 1.471 70.219 68.868 -0.201 0.000 1.070 51 T HN 0.611 nan 8.240 nan 0.000 0.465 52 D N 1.498 121.784 120.400 -0.191 0.000 2.177 52 D HA 0.434 5.065 4.640 -0.014 0.000 0.247 52 D C -0.924 175.226 176.300 -0.249 0.000 1.063 52 D CA 0.019 53.987 54.000 -0.053 0.000 0.867 52 D CB 0.982 41.797 40.800 0.024 0.000 1.168 52 D HN 0.410 nan 8.370 nan 0.000 0.445 53 Y N 0.324 120.690 120.300 0.110 0.000 2.409 53 Y HA 0.518 5.059 4.550 -0.015 0.000 0.343 53 Y C 1.109 177.067 175.900 0.098 0.000 0.973 53 Y CA -0.385 57.772 58.100 0.095 0.000 1.064 53 Y CB 2.166 40.679 38.460 0.088 0.000 1.207 53 Y HN 0.642 nan 8.280 nan 0.000 0.452 54 G N 1.886 110.823 108.800 0.227 0.000 2.725 54 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.220 54 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.220 54 G C 0.595 175.570 174.900 0.124 0.000 1.357 54 G CA -0.102 45.099 45.100 0.168 0.000 0.866 54 G HN 0.868 nan 8.290 nan 0.000 0.548 55 I N -0.274 120.357 120.570 0.101 0.000 2.335 55 I HA -0.018 4.144 4.170 -0.014 0.000 0.251 55 I C 2.022 178.162 176.117 0.038 0.000 1.129 55 I CA 1.613 62.953 61.300 0.066 0.000 1.402 55 I CB -0.135 37.883 38.000 0.029 0.000 1.069 55 I HN 0.385 nan 8.210 nan 0.000 0.424 56 L N 0.333 121.599 121.223 0.072 0.000 2.857 56 L HA 0.177 4.509 4.340 -0.014 0.000 0.249 56 L C 0.082 177.142 176.870 0.316 0.000 1.172 56 L CA -0.153 54.748 54.840 0.103 0.000 0.980 56 L CB 0.176 42.273 42.059 0.065 0.000 1.299 56 L HN 0.205 nan 8.230 nan 0.000 0.535 57 Q N 1.227 121.166 119.800 0.233 0.000 2.443 57 Q HA -0.187 4.144 4.340 -0.014 0.000 0.337 57 Q C -0.132 176.033 176.000 0.276 0.000 1.401 57 Q CA 0.974 56.916 55.803 0.232 0.000 0.943 57 Q CB -1.628 27.230 28.738 0.201 0.000 1.177 57 Q HN 0.504 nan 8.270 nan 0.000 0.394 58 I N 1.093 121.836 120.570 0.288 0.000 2.556 58 I HA 0.029 4.191 4.170 -0.014 0.000 0.284 58 I C 1.353 177.679 176.117 0.349 0.000 1.114 58 I CA 0.099 61.558 61.300 0.265 0.000 1.418 58 I CB 0.463 38.594 38.000 0.218 0.000 1.394 58 I HN 0.179 nan 8.210 nan 0.000 0.552 59 N N 4.030 122.961 118.700 0.384 0.000 2.497 59 N HA -0.014 4.718 4.740 -0.014 0.000 0.271 59 N C 1.093 176.830 175.510 0.379 0.000 1.142 59 N CA -0.095 53.183 53.050 0.381 0.000 0.965 59 N CB 1.124 39.833 38.487 0.369 0.000 1.077 59 N HN 0.725 nan 8.380 nan 0.000 0.462 60 S N 3.400 119.276 115.700 0.294 0.000 2.481 60 S HA -0.129 4.332 4.470 -0.014 0.000 0.231 60 S C 1.770 176.369 174.600 -0.002 0.000 0.996 60 S CA 0.359 58.670 58.200 0.186 0.000 0.942 60 S CB 0.005 63.357 63.200 0.253 0.000 0.768 60 S HN 0.666 nan 8.310 nan 0.000 0.520 61 R N 0.359 120.802 120.500 -0.094 0.000 2.120 61 R HA 0.006 4.338 4.340 -0.014 0.000 0.234 61 R C 1.061 176.916 176.300 -0.742 0.000 1.123 61 R CA 1.831 57.664 56.100 -0.445 0.000 0.975 61 R CB -0.437 29.526 30.300 -0.562 0.000 0.866 61 R HN 0.677 nan 8.270 nan 0.000 0.446 62 W N -3.482 117.641 121.300 -0.295 0.000 3.520 62 W HA 0.265 4.916 4.660 -0.014 0.000 0.223 62 W C 1.360 177.432 176.519 -0.745 0.000 1.110 62 W CA -0.655 56.293 57.345 -0.661 0.000 1.552 62 W CB -0.375 28.378 29.460 -1.179 0.000 0.775 62 W HN -0.035 nan 8.180 nan 0.000 0.794 63 W N 0.518 121.950 121.300 0.220 0.000 2.588 63 W HA 0.211 4.863 4.660 -0.013 0.000 0.277 63 W C 0.973 177.530 176.519 0.064 0.000 1.221 63 W CA 0.460 57.882 57.345 0.128 0.000 1.355 63 W CB -0.405 29.125 29.460 0.116 0.000 1.083 63 W HN -0.285 nan 8.180 nan 0.000 0.581 64 c N -0.730 117.991 118.600 0.202 0.000 3.080 64 c HA 0.673 5.235 4.570 -0.014 0.000 0.307 64 c C -0.594 173.494 174.090 -0.004 0.000 1.311 64 c CA -1.436 54.940 56.329 0.079 0.000 1.533 64 c CB 0.931 43.461 42.510 0.034 0.000 1.970 64 c HN 0.217 nan 8.230 nan 0.000 0.467 65 N N 0.723 119.398 118.700 -0.042 0.000 2.437 65 N HA 0.447 5.179 4.740 -0.014 0.000 0.259 65 N C 0.225 175.679 175.510 -0.093 0.000 0.983 65 N CA -0.120 52.897 53.050 -0.056 0.000 0.937 65 N CB 0.981 39.443 38.487 -0.042 0.000 1.122 65 N HN 0.837 nan 8.380 nan 0.000 0.499 66 D N 2.567 122.923 120.400 -0.074 0.000 2.398 66 D HA 0.176 4.808 4.640 -0.014 0.000 0.210 66 D C 1.120 177.410 176.300 -0.017 0.000 1.094 66 D CA 0.249 54.207 54.000 -0.070 0.000 0.839 66 D CB -0.288 40.506 40.800 -0.009 0.000 0.963 66 D HN 0.715 nan 8.370 nan 0.000 0.506 67 G N 2.038 110.825 108.800 -0.021 0.000 2.189 67 G HA2 -0.382 3.570 3.960 -0.014 0.000 0.267 67 G HA3 -0.382 3.570 3.960 -0.014 0.000 0.267 67 G C 0.852 175.749 174.900 -0.005 0.000 0.975 67 G CA 0.542 45.633 45.100 -0.014 0.000 0.644 67 G HN 0.670 nan 8.290 nan 0.000 0.537 68 R N -1.078 119.425 120.500 0.005 0.000 2.592 68 R HA 0.423 4.755 4.340 -0.014 0.000 0.439 68 R C -0.397 175.901 176.300 -0.002 0.000 0.995 68 R CA 0.261 56.365 56.100 0.007 0.000 1.141 68 R CB 0.026 30.342 30.300 0.026 0.000 1.495 68 R HN 0.148 nan 8.270 nan 0.000 0.579 69 T N 2.619 117.161 114.554 -0.021 0.000 3.060 69 T HA 0.335 4.677 4.350 -0.014 0.000 0.367 69 T C -2.657 171.996 174.700 -0.080 0.000 1.229 69 T CA -1.514 60.557 62.100 -0.048 0.000 1.104 69 T CB 1.605 70.442 68.868 -0.052 0.000 1.083 69 T HN 0.007 nan 8.240 nan 0.000 0.524 70 P HA 0.204 nan 4.420 nan 0.000 0.258 70 P C 1.086 178.317 177.300 -0.115 0.000 1.172 70 P CA 1.108 64.162 63.100 -0.078 0.000 0.762 70 P CB 0.140 31.803 31.700 -0.062 0.000 0.764 71 G N 2.241 110.971 108.800 -0.116 0.000 2.136 71 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.242 71 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.242 71 G C 0.344 175.111 174.900 -0.222 0.000 0.989 71 G CA 0.136 45.145 45.100 -0.151 0.000 0.682 71 G HN 0.765 nan 8.290 nan 0.000 0.522 72 S N -0.788 114.790 115.700 -0.204 0.000 2.579 72 S HA 0.515 4.977 4.470 -0.014 0.000 0.275 72 S C 1.325 175.798 174.600 -0.212 0.000 1.345 72 S CA 0.099 58.145 58.200 -0.255 0.000 1.031 72 S CB 1.571 64.670 63.200 -0.168 0.000 0.892 72 S HN 0.360 nan 8.310 nan 0.000 0.529 73 R N 0.922 121.279 120.500 -0.239 0.000 2.223 73 R HA 0.107 4.439 4.340 -0.014 0.000 0.198 73 R C 0.209 176.458 176.300 -0.086 0.000 0.984 73 R CA 0.397 56.415 56.100 -0.136 0.000 1.018 73 R CB -0.690 29.563 30.300 -0.079 0.000 0.945 73 R HN 0.867 nan 8.270 nan 0.000 0.479 74 N N 1.452 120.103 118.700 -0.080 0.000 2.705 74 N HA -0.182 4.550 4.740 -0.014 0.000 0.255 74 N C 0.380 175.905 175.510 0.025 0.000 1.008 74 N CA 0.179 53.222 53.050 -0.011 0.000 0.742 74 N CB -1.209 37.271 38.487 -0.011 0.000 0.906 74 N HN 0.255 nan 8.380 nan 0.000 0.541 75 L N -1.459 119.771 121.223 0.012 0.000 2.353 75 L HA -0.142 4.190 4.340 -0.014 0.000 0.220 75 L C 1.888 178.891 176.870 0.221 0.000 1.133 75 L CA 1.090 55.976 54.840 0.076 0.000 0.798 75 L CB -0.177 41.837 42.059 -0.075 0.000 0.922 75 L HN 0.493 nan 8.230 nan 0.000 0.445 76 c N -0.592 118.170 118.600 0.270 0.000 2.791 76 c HA 0.153 4.715 4.570 -0.014 0.000 0.270 76 c C 1.071 175.229 174.090 0.114 0.000 1.257 76 c CA -0.670 55.788 56.329 0.215 0.000 1.699 76 c CB -1.303 41.350 42.510 0.238 0.000 1.904 76 c HN 0.569 nan 8.230 nan 0.000 0.603 77 N N 1.842 120.594 118.700 0.086 0.000 2.696 77 N HA -0.172 4.560 4.740 -0.014 0.000 0.256 77 N C -0.754 174.775 175.510 0.031 0.000 1.031 77 N CA 1.390 54.468 53.050 0.046 0.000 0.730 77 N CB -1.038 37.472 38.487 0.039 0.000 0.894 77 N HN 0.749 nan 8.380 nan 0.000 0.544 78 I N -3.681 116.905 120.570 0.027 0.000 2.842 78 I HA 0.573 4.735 4.170 -0.014 0.000 0.297 78 I C -2.819 173.284 176.117 -0.024 0.000 1.380 78 I CA -2.036 59.267 61.300 0.005 0.000 1.018 78 I CB 2.705 40.712 38.000 0.011 0.000 1.311 78 I HN -0.248 nan 8.210 nan 0.000 0.439 79 P HA 0.153 nan 4.420 nan 0.000 0.275 79 P C 0.486 177.700 177.300 -0.144 0.000 1.227 79 P CA -0.188 62.861 63.100 -0.084 0.000 0.781 79 P CB 1.466 33.127 31.700 -0.065 0.000 0.906 80 c N 1.651 120.085 118.600 -0.277 0.000 2.411 80 c HA -0.132 4.430 4.570 -0.014 0.000 0.279 80 c C 2.968 176.801 174.090 -0.427 0.000 1.288 80 c CA 1.810 57.819 56.329 -0.534 0.000 1.764 80 c CB -1.907 39.834 42.510 -1.282 0.000 1.974 80 c HN 0.713 nan 8.230 nan 0.000 0.498 81 S N 1.891 117.432 115.700 -0.266 0.000 2.419 81 S HA -0.115 4.347 4.470 -0.014 0.000 0.235 81 S C 1.893 176.471 174.600 -0.036 0.000 1.019 81 S CA 1.300 59.443 58.200 -0.094 0.000 0.982 81 S CB -0.497 62.677 63.200 -0.044 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.805 124.595 122.820 -0.050 0.000 2.019 82 A HA 0.198 4.510 4.320 -0.014 0.000 0.219 82 A C 2.124 179.713 177.584 0.008 0.000 1.164 82 A CA 1.060 53.088 52.037 -0.015 0.000 0.644 82 A CB -0.732 18.256 19.000 -0.019 0.000 0.805 82 A HN 0.587 nan 8.150 nan 0.000 0.449 83 L N -0.780 120.450 121.223 0.011 0.000 2.552 83 L HA 0.050 4.381 4.340 -0.014 0.000 0.227 83 L C 1.335 178.264 176.870 0.099 0.000 1.146 83 L CA 0.240 55.116 54.840 0.059 0.000 0.858 83 L CB -0.224 41.890 42.059 0.091 0.000 0.969 83 L HN 0.348 nan 8.230 nan 0.000 0.451 84 L N -1.580 119.701 121.223 0.096 0.000 2.607 84 L HA 0.149 4.481 4.340 -0.014 0.000 0.228 84 L C 1.278 178.202 176.870 0.090 0.000 1.123 84 L CA -0.208 54.702 54.840 0.116 0.000 0.890 84 L CB 0.112 42.250 42.059 0.132 0.000 1.103 84 L HN 0.061 nan 8.230 nan 0.000 0.468 85 S N 0.083 115.826 115.700 0.072 0.000 2.573 85 S HA -0.002 4.460 4.470 -0.014 0.000 0.277 85 S C 1.519 176.171 174.600 0.088 0.000 1.346 85 S CA 0.095 58.332 58.200 0.062 0.000 1.034 85 S CB 1.003 64.230 63.200 0.044 0.000 0.879 85 S HN 0.407 nan 8.310 nan 0.000 0.528 86 S N 1.655 117.396 115.700 0.069 0.000 2.481 86 S HA -0.010 4.452 4.470 -0.014 0.000 0.231 86 S C 0.373 175.057 174.600 0.140 0.000 0.996 86 S CA 0.199 58.446 58.200 0.078 0.000 0.942 86 S CB -0.236 62.961 63.200 -0.006 0.000 0.768 86 S HN 0.768 nan 8.310 nan 0.000 0.520 87 D N 2.030 122.489 120.400 0.099 0.000 2.347 87 D HA 0.203 4.835 4.640 -0.014 0.000 0.235 87 D C 1.075 177.420 176.300 0.075 0.000 1.149 87 D CA -0.717 53.338 54.000 0.091 0.000 0.850 87 D CB 0.787 41.612 40.800 0.041 0.000 1.061 87 D HN 0.404 nan 8.370 nan 0.000 0.487 88 I N 0.989 121.601 120.570 0.069 0.000 3.444 88 I HA -0.070 4.092 4.170 -0.014 0.000 0.287 88 I C 1.215 177.290 176.117 -0.068 0.000 1.302 88 I CA 0.054 61.339 61.300 -0.025 0.000 1.368 88 I CB -0.280 37.630 38.000 -0.151 0.000 1.048 88 I HN 0.093 nan 8.210 nan 0.000 0.487 89 T N 2.027 116.550 114.554 -0.051 0.000 2.624 89 T HA -0.248 4.093 4.350 -0.014 0.000 0.268 89 T C 2.159 176.815 174.700 -0.074 0.000 1.041 89 T CA 2.185 64.241 62.100 -0.073 0.000 1.159 89 T CB -0.368 68.470 68.868 -0.050 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.434 90 A N 1.063 123.858 122.820 -0.042 0.000 1.902 90 A HA -0.089 4.222 4.320 -0.014 0.000 0.217 90 A C 2.645 180.206 177.584 -0.038 0.000 1.181 90 A CA 1.983 54.001 52.037 -0.032 0.000 0.623 90 A CB -0.875 18.120 19.000 -0.009 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.551 115.127 115.700 -0.037 0.000 2.368 91 S HA -0.121 4.341 4.470 -0.014 0.000 0.225 91 S C 1.912 176.453 174.600 -0.098 0.000 1.030 91 S CA 1.422 59.602 58.200 -0.033 0.000 0.999 91 S CB -0.403 62.786 63.200 -0.018 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.632 122.446 119.914 -0.166 0.000 2.343 92 V HA -0.216 3.896 4.120 -0.014 0.000 0.247 92 V C 1.836 177.763 176.094 -0.279 0.000 1.051 92 V CA 1.757 63.887 62.300 -0.283 0.000 1.036 92 V CB -0.974 30.656 31.823 -0.321 0.000 0.654 92 V HN 0.512 nan 8.190 nan 0.000 0.451 93 N N -0.858 117.727 118.700 -0.191 0.000 2.166 93 N HA -0.221 4.511 4.740 -0.014 0.000 0.186 93 N C 1.902 177.336 175.510 -0.127 0.000 1.019 93 N CA 1.543 54.495 53.050 -0.162 0.000 0.856 93 N CB -0.301 38.128 38.487 -0.096 0.000 0.993 93 N HN 0.510 nan 8.380 nan 0.000 0.426 94 c N 0.801 119.348 118.600 -0.087 0.000 2.457 94 c HA 0.165 4.727 4.570 -0.014 0.000 0.278 94 c C 2.846 176.847 174.090 -0.149 0.000 1.309 94 c CA 0.692 56.982 56.329 -0.065 0.000 1.735 94 c CB -1.135 41.374 42.510 -0.002 0.000 1.992 94 c HN 0.465 nan 8.230 nan 0.000 0.493 95 A N 0.211 122.968 122.820 -0.105 0.000 1.972 95 A HA -0.159 4.153 4.320 -0.014 0.000 0.219 95 A C 2.197 179.768 177.584 -0.023 0.000 1.169 95 A CA 1.651 53.708 52.037 0.033 0.000 0.635 95 A CB -0.537 18.483 19.000 0.034 0.000 0.810 95 A HN 0.752 nan 8.150 nan 0.000 0.446 96 K N -0.145 120.118 120.400 -0.228 0.000 2.148 96 K HA -0.110 4.202 4.320 -0.014 0.000 0.204 96 K C 1.957 178.549 176.600 -0.013 0.000 1.050 96 K CA 1.502 57.617 56.287 -0.287 0.000 0.942 96 K CB -0.106 32.040 32.500 -0.590 0.000 0.724 96 K HN 0.460 nan 8.250 nan 0.000 0.446 97 K N 0.565 120.927 120.400 -0.064 0.000 2.062 97 K HA -0.032 4.280 4.320 -0.014 0.000 0.205 97 K C 2.093 178.620 176.600 -0.123 0.000 1.051 97 K CA 1.014 57.295 56.287 -0.011 0.000 0.941 97 K CB -0.066 32.462 32.500 0.047 0.000 0.719 97 K HN 0.087 nan 8.250 nan 0.000 0.440 98 I N 0.681 120.990 120.570 -0.434 0.000 2.142 98 I HA -0.255 3.906 4.170 -0.014 0.000 0.240 98 I C 2.390 178.370 176.117 -0.229 0.000 1.078 98 I CA 0.967 61.851 61.300 -0.693 0.000 1.343 98 I CB -0.328 37.029 38.000 -1.072 0.000 1.046 98 I HN -0.031 nan 8.210 nan 0.000 0.405 99 V N 0.084 120.022 119.914 0.040 0.000 2.594 99 V HA -0.224 3.888 4.120 -0.014 0.000 0.253 99 V C 2.301 178.489 176.094 0.155 0.000 1.069 99 V CA 2.179 64.578 62.300 0.165 0.000 1.082 99 V CB -0.096 31.975 31.823 0.413 0.000 0.680 99 V HN 0.384 nan 8.190 nan 0.000 0.469 100 S N -0.531 115.268 115.700 0.166 0.000 2.527 100 S HA -0.105 4.357 4.470 -0.014 0.000 0.222 100 S C 1.483 176.137 174.600 0.090 0.000 0.985 100 S CA 0.897 59.183 58.200 0.142 0.000 0.921 100 S CB -0.304 62.995 63.200 0.166 0.000 0.772 100 S HN 0.751 nan 8.310 nan 0.000 0.529 101 D N 0.923 121.365 120.400 0.070 0.000 2.357 101 D HA -0.040 4.592 4.640 -0.014 0.000 0.216 101 D C 1.491 177.813 176.300 0.036 0.000 0.973 101 D CA 1.367 55.410 54.000 0.071 0.000 0.912 101 D CB -0.248 40.602 40.800 0.083 0.000 0.900 101 D HN 0.480 nan 8.370 nan 0.000 0.501 102 G N -0.233 108.588 108.800 0.035 0.000 2.339 102 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.209 102 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.209 102 G C 0.983 175.899 174.900 0.026 0.000 1.015 102 G CA 0.225 45.341 45.100 0.026 0.000 0.635 102 G HN 0.417 nan 8.290 nan 0.000 0.499 103 N N 1.259 119.965 118.700 0.009 0.000 2.336 103 N HA 0.326 5.058 4.740 -0.014 0.000 0.189 103 N C 1.557 177.087 175.510 0.033 0.000 1.113 103 N CA 1.390 54.449 53.050 0.015 0.000 0.858 103 N CB 0.244 38.719 38.487 -0.020 0.000 0.970 103 N HN 1.277 nan 8.380 nan 0.000 0.471 104 G N 1.636 110.457 108.800 0.035 0.000 2.564 104 G HA2 -0.337 3.615 3.960 -0.014 0.000 0.273 104 G HA3 -0.337 3.615 3.960 -0.014 0.000 0.273 104 G C 0.528 175.314 174.900 -0.191 0.000 1.242 104 G CA 0.192 45.310 45.100 0.029 0.000 0.951 104 G HN 0.254 nan 8.290 nan 0.000 0.564 105 M N 1.485 120.722 119.600 -0.605 0.000 2.659 105 M HA 0.027 4.499 4.480 -0.014 0.000 0.243 105 M C 1.972 178.184 176.300 -0.145 0.000 1.111 105 M CA 0.492 55.319 55.300 -0.789 0.000 1.070 105 M CB -0.381 30.816 32.600 -2.338 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 1.019 119.766 118.700 0.078 0.000 2.520 106 N HA -0.062 4.670 4.740 -0.014 0.000 0.185 106 N C 1.624 177.211 175.510 0.128 0.000 1.068 106 N CA 0.958 54.184 53.050 0.293 0.000 0.911 106 N CB -0.006 38.619 38.487 0.230 0.000 0.961 106 N HN 0.350 nan 8.380 nan 0.000 0.446 107 A N 0.363 123.150 122.820 -0.056 0.000 2.019 107 A HA -0.112 4.200 4.320 -0.014 0.000 0.219 107 A C 0.694 178.104 177.584 -0.289 0.000 1.164 107 A CA 0.584 52.450 52.037 -0.285 0.000 0.644 107 A CB -0.233 18.372 19.000 -0.658 0.000 0.805 107 A HN 0.290 nan 8.150 nan 0.000 0.449 108 W N -0.129 121.180 121.300 0.015 0.000 2.311 108 W HA 0.354 5.006 4.660 -0.013 0.000 0.317 108 W C 1.081 177.682 176.519 0.136 0.000 1.065 108 W CA -0.779 56.604 57.345 0.064 0.000 1.364 108 W CB 1.058 30.535 29.460 0.028 0.000 1.233 108 W HN 0.041 nan 8.180 nan 0.000 0.409 109 V N 4.815 124.877 119.914 0.247 0.000 2.392 109 V HA -0.314 3.798 4.120 -0.014 0.000 0.249 109 V C 2.033 178.220 176.094 0.155 0.000 1.059 109 V CA 2.973 65.375 62.300 0.169 0.000 1.051 109 V CB -0.319 31.567 31.823 0.104 0.000 0.658 109 V HN 0.609 nan 8.190 nan 0.000 0.455 110 A N -1.529 121.407 122.820 0.193 0.000 2.014 110 A HA -0.216 4.096 4.320 -0.014 0.000 0.218 110 A C 1.883 179.545 177.584 0.129 0.000 1.163 110 A CA 1.567 53.682 52.037 0.131 0.000 0.652 110 A CB -0.870 18.234 19.000 0.174 0.000 0.808 110 A HN 0.859 nan 8.150 nan 0.000 0.449 111 W N 0.654 121.997 121.300 0.071 0.000 2.379 111 W HA -0.115 4.536 4.660 -0.014 0.000 0.307 111 W C 2.357 178.887 176.519 0.019 0.000 1.200 111 W CA 1.807 59.160 57.345 0.014 0.000 1.297 111 W CB -0.261 29.174 29.460 -0.042 0.000 1.140 111 W HN 0.259 nan 8.180 nan 0.000 0.507 112 R N 0.257 120.764 120.500 0.012 0.000 2.083 112 R HA -0.208 4.124 4.340 -0.014 0.000 0.237 112 R C 1.763 177.904 176.300 -0.265 0.000 1.137 112 R CA 2.043 58.028 56.100 -0.191 0.000 0.951 112 R CB -0.669 29.685 30.300 0.090 0.000 0.851 112 R HN 0.207 nan 8.270 nan 0.000 0.434 113 N N -0.013 118.594 118.700 -0.153 0.000 2.376 113 N HA -0.049 4.683 4.740 -0.014 0.000 0.177 113 N C 1.110 176.490 175.510 -0.216 0.000 1.024 113 N CA 0.967 53.923 53.050 -0.157 0.000 0.893 113 N CB 0.171 38.598 38.487 -0.100 0.000 0.980 113 N HN 0.334 nan 8.380 nan 0.000 0.439 114 R N -1.497 118.847 120.500 -0.260 0.000 2.469 114 R HA 0.337 4.669 4.340 -0.014 0.000 0.250 114 R C 1.031 177.209 176.300 -0.203 0.000 0.909 114 R CA 0.030 55.940 56.100 -0.317 0.000 1.050 114 R CB 0.442 30.376 30.300 -0.610 0.000 1.256 114 R HN 0.116 nan 8.270 nan 0.000 0.550 115 c N 0.638 119.066 118.600 -0.287 0.000 2.378 115 c HA 0.183 4.745 4.570 -0.014 0.000 0.389 115 c C 1.023 174.855 174.090 -0.430 0.000 1.394 115 c CA -0.454 55.728 56.329 -0.244 0.000 2.275 115 c CB 0.062 42.421 42.510 -0.251 0.000 2.567 115 c HN 0.280 nan 8.230 nan 0.000 0.556 116 K N 1.314 121.138 120.400 -0.960 0.000 2.504 116 K HA 0.243 4.555 4.320 -0.014 0.000 0.278 116 K C 1.088 177.487 176.600 -0.337 0.000 1.025 116 K CA 1.286 57.051 56.287 -0.870 0.000 1.093 116 K CB -0.284 31.553 32.500 -1.104 0.000 0.873 116 K HN 0.706 nan 8.250 nan 0.000 0.483 117 G N 2.612 111.320 108.800 -0.154 0.000 2.153 117 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.252 117 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.252 117 G C 0.103 174.982 174.900 -0.036 0.000 0.994 117 G CA 0.715 45.776 45.100 -0.066 0.000 0.698 117 G HN 0.839 nan 8.290 nan 0.000 0.521 118 T N -2.913 111.632 114.554 -0.015 0.000 2.949 118 T HA 0.580 4.922 4.350 -0.014 0.000 0.287 118 T C -0.163 174.580 174.700 0.070 0.000 1.034 118 T CA -0.036 62.081 62.100 0.028 0.000 1.018 118 T CB 2.247 71.151 68.868 0.059 0.000 1.135 118 T HN 0.043 nan 8.240 nan 0.000 0.532 119 D N 1.929 122.367 120.400 0.063 0.000 2.498 119 D HA 0.049 4.681 4.640 -0.014 0.000 0.229 119 D C 1.724 178.096 176.300 0.120 0.000 1.188 119 D CA -0.268 53.771 54.000 0.066 0.000 1.028 119 D CB 0.231 41.043 40.800 0.021 0.000 1.087 119 D HN 0.529 nan 8.370 nan 0.000 0.510 120 V N 1.572 121.608 119.914 0.203 0.000 3.026 120 V HA -0.248 3.863 4.120 -0.014 0.000 0.265 120 V C 1.775 178.054 176.094 0.308 0.000 1.121 120 V CA 1.119 63.639 62.300 0.368 0.000 1.142 120 V CB -0.735 31.298 31.823 0.351 0.000 0.730 120 V HN 0.242 nan 8.190 nan 0.000 0.503 121 Q N 1.802 121.702 119.800 0.167 0.000 2.224 121 Q HA 0.093 4.425 4.340 -0.014 0.000 0.203 121 Q C 2.390 178.435 176.000 0.075 0.000 0.970 121 Q CA 1.809 57.686 55.803 0.122 0.000 0.865 121 Q CB -0.736 28.047 28.738 0.075 0.000 0.922 121 Q HN 0.728 nan 8.270 nan 0.000 0.445 122 A N -0.105 122.709 122.820 -0.010 0.000 2.024 122 A HA -0.177 4.135 4.320 -0.014 0.000 0.220 122 A C 1.435 178.907 177.584 -0.187 0.000 1.164 122 A CA 1.041 52.991 52.037 -0.146 0.000 0.643 122 A CB -0.961 17.873 19.000 -0.276 0.000 0.806 122 A HN 0.589 nan 8.150 nan 0.000 0.451 123 W N 0.101 121.442 121.300 0.068 0.000 2.465 123 W HA 0.004 4.655 4.660 -0.015 0.000 0.268 123 W C 1.660 178.210 176.519 0.052 0.000 1.242 123 W CA 1.007 58.395 57.345 0.073 0.000 1.248 123 W CB -0.111 29.404 29.460 0.093 0.000 1.118 123 W HN 0.519 nan 8.180 nan 0.000 0.587 124 I N -1.821 118.878 120.570 0.215 0.000 4.081 124 I HA 0.367 4.529 4.170 -0.014 0.000 0.333 124 I C 0.937 177.099 176.117 0.074 0.000 1.413 124 I CA -0.736 60.647 61.300 0.138 0.000 1.110 124 I CB -0.321 37.755 38.000 0.126 0.000 1.082 124 I HN -0.363 nan 8.210 nan 0.000 0.402 125 R N 2.338 122.866 120.500 0.046 0.000 2.538 125 R HA 0.303 4.635 4.340 -0.014 0.000 0.282 125 R C 1.336 177.645 176.300 0.014 0.000 1.009 125 R CA 1.666 57.774 56.100 0.014 0.000 1.063 125 R CB 0.161 30.447 30.300 -0.023 0.000 0.945 125 R HN 0.572 nan 8.270 nan 0.000 0.414 126 G N 2.453 111.260 108.800 0.011 0.000 2.212 126 G HA2 -0.326 3.625 3.960 -0.014 0.000 0.266 126 G HA3 -0.326 3.625 3.960 -0.014 0.000 0.266 126 G C 0.105 175.014 174.900 0.014 0.000 0.978 126 G CA 0.258 45.364 45.100 0.010 0.000 0.632 126 G HN 0.728 nan 8.290 nan 0.000 0.537 127 c N 0.214 118.827 118.600 0.021 0.000 2.534 127 c HA 0.686 5.248 4.570 -0.014 0.000 0.385 127 c C 1.091 175.190 174.090 0.015 0.000 1.264 127 c CA -0.626 55.715 56.329 0.019 0.000 2.342 127 c CB 1.072 43.597 42.510 0.024 0.000 2.564 127 c HN 0.547 nan 8.230 nan 0.000 0.603 128 R N 2.116 122.622 120.500 0.010 0.000 2.280 128 R HA 0.580 4.912 4.340 -0.014 0.000 0.326 128 R C -0.785 175.519 176.300 0.007 0.000 1.080 128 R CA -0.151 55.954 56.100 0.008 0.000 1.002 128 R CB -0.071 30.233 30.300 0.006 0.000 1.136 128 R HN 0.716 nan 8.270 nan 0.000 0.509 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.844 54.840 0.006 0.000 0.813 129 L CB 0.000 42.065 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502