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 3koq_1_C DATA FIRST_RESID 2 DATA SEQUENCE NFVELAKKRY SCRNYQDRKV EKEKLEKVLD VARIAPTGGN RQPQRLIVIQ DATA SEQUENCE EKEGINKLSK AANIYDAPLA ILVCGDKDKV WTRPFDGKQL TDIDTSIVTD DATA SEQUENCE HXXLQATELG LASVWVCYFN PDIIREEFSL PDNLEPINIL LXGYESKIPE DATA SEQUENCE SPERHEKTRV PLSEIVSYET L 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.542 175.510 0.053 0.000 1.280 2 N CA 0.000 53.083 53.050 0.054 0.000 0.885 2 N CB 0.000 38.521 38.487 0.056 0.000 1.341 3 F N 0.556 120.500 119.950 -0.009 0.000 2.126 3 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 3 F C 1.991 177.783 175.800 -0.014 0.000 1.096 3 F CA 2.071 60.063 58.000 -0.014 0.000 1.255 3 F CB -0.197 38.791 39.000 -0.020 0.000 0.997 3 F HN 0.374 nan 8.300 nan 0.000 0.479 4 V N 0.315 120.171 119.914 -0.097 0.000 2.515 4 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 4 V C 2.022 177.994 176.094 -0.204 0.000 1.058 4 V CA 2.424 64.623 62.300 -0.170 0.000 1.064 4 V CB -0.381 31.427 31.823 -0.025 0.000 0.675 4 V HN 0.470 nan 8.190 nan 0.000 0.461 5 E N -0.382 119.739 120.200 -0.132 0.000 2.106 5 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 5 E C 2.030 178.556 176.600 -0.123 0.000 0.984 5 E CA 1.345 57.690 56.400 -0.093 0.000 0.806 5 E CB -0.190 29.484 29.700 -0.044 0.000 0.750 5 E HN 0.518 nan 8.360 nan 0.000 0.458 6 L N 1.059 122.165 121.223 -0.195 0.000 2.017 6 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 6 L C 2.222 178.937 176.870 -0.258 0.000 1.073 6 L CA 2.044 56.761 54.840 -0.205 0.000 0.745 6 L CB -0.576 41.343 42.059 -0.233 0.000 0.894 6 L HN 0.049 nan 8.230 nan 0.000 0.432 7 A N -0.872 121.665 122.820 -0.472 0.000 1.930 7 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 7 A C 2.320 179.805 177.584 -0.165 0.000 1.175 7 A CA 1.817 53.628 52.037 -0.376 0.000 0.627 7 A CB -0.474 18.191 19.000 -0.558 0.000 0.815 7 A HN 0.497 nan 8.150 nan 0.000 0.443 8 K N 0.057 120.367 120.400 -0.151 0.000 2.097 8 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 8 K C 2.103 178.785 176.600 0.137 0.000 1.050 8 K CA 1.653 57.940 56.287 -0.000 0.000 0.938 8 K CB -0.128 32.365 32.500 -0.012 0.000 0.718 8 K HN 0.711 nan 8.250 nan 0.000 0.442 9 K N 1.030 121.462 120.400 0.053 0.000 2.296 9 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 9 K C 0.952 177.653 176.600 0.169 0.000 1.048 9 K CA 0.180 56.522 56.287 0.092 0.000 0.966 9 K CB 0.050 32.580 32.500 0.049 0.000 0.754 9 K HN -0.108 nan 8.250 nan 0.000 0.466 10 R N 1.337 121.905 120.500 0.112 0.000 2.522 10 R HA -0.039 4.301 4.340 -0.000 0.000 0.284 10 R C -1.129 175.298 176.300 0.212 0.000 1.032 10 R CA 0.238 56.407 56.100 0.115 0.000 1.049 10 R CB 0.187 30.514 30.300 0.044 0.000 0.956 10 R HN 0.302 nan 8.270 nan 0.000 0.422 11 Y N -0.505 119.811 120.300 0.027 0.000 2.677 11 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 11 Y C -1.178 174.734 175.900 0.020 0.000 1.154 11 Y CA -1.235 56.874 58.100 0.015 0.000 1.070 11 Y CB 0.875 39.319 38.460 -0.026 0.000 1.294 11 Y HN 0.339 nan 8.280 nan 0.000 0.475 12 S N 1.512 117.136 115.700 -0.126 0.000 2.439 12 S HA 0.324 4.794 4.470 -0.000 0.000 0.282 12 S C -0.646 173.788 174.600 -0.276 0.000 1.170 12 S CA -0.569 57.528 58.200 -0.172 0.000 1.054 12 S CB 0.010 63.211 63.200 0.001 0.000 0.956 12 S HN 0.818 nan 8.310 nan 0.000 0.490 13 C N 5.312 124.345 119.300 -0.444 0.000 2.330 13 C HA 0.527 4.987 4.460 -0.000 0.000 0.344 13 C C 1.025 175.786 174.990 -0.381 0.000 1.273 13 C CA -0.618 58.142 59.018 -0.429 0.000 1.879 13 C CB -0.301 27.049 27.740 -0.650 0.000 2.376 13 C HN 1.005 nan 8.230 nan 0.000 0.534 14 R N 3.197 123.441 120.500 -0.427 0.000 2.600 14 R HA 0.287 4.627 4.340 -0.000 0.000 0.392 14 R C -0.482 175.652 176.300 -0.276 0.000 1.032 14 R CA -0.115 55.619 56.100 -0.611 0.000 1.139 14 R CB 0.058 29.832 30.300 -0.878 0.000 1.400 14 R HN 0.674 nan 8.270 nan 0.000 0.566 15 N N 0.435 118.946 118.700 -0.315 0.000 2.503 15 N HA 0.176 4.916 4.740 -0.000 0.000 0.287 15 N C -1.870 173.479 175.510 -0.268 0.000 1.096 15 N CA -0.298 52.682 53.050 -0.117 0.000 0.936 15 N CB 1.280 39.731 38.487 -0.060 0.000 1.570 15 N HN -0.062 nan 8.380 nan 0.000 0.504 16 Y N 0.713 121.056 120.300 0.072 0.000 2.485 16 Y HA 0.375 4.924 4.550 -0.000 0.000 0.345 16 Y C 0.845 176.797 175.900 0.087 0.000 0.998 16 Y CA -0.627 57.521 58.100 0.080 0.000 1.059 16 Y CB 1.631 40.137 38.460 0.078 0.000 1.234 16 Y HN 0.307 nan 8.280 nan 0.000 0.461 17 Q N 0.902 120.853 119.800 0.252 0.000 2.584 17 Q HA -0.019 4.320 4.340 -0.000 0.000 0.218 17 Q C 0.076 176.185 176.000 0.182 0.000 1.079 17 Q CA -0.158 55.756 55.803 0.185 0.000 1.008 17 Q CB 0.569 29.407 28.738 0.167 0.000 1.267 17 Q HN 0.665 nan 8.270 nan 0.000 0.586 18 D N 0.255 120.727 120.400 0.119 0.000 2.224 18 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 18 D C 0.192 176.550 176.300 0.098 0.000 0.965 18 D CA 0.637 54.693 54.000 0.094 0.000 0.852 18 D CB 0.024 40.861 40.800 0.060 0.000 0.947 18 D HN 0.295 nan 8.370 nan 0.000 0.494 19 R N 1.733 122.296 120.500 0.106 0.000 2.494 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.291 19 R C 0.085 176.493 176.300 0.180 0.000 0.953 19 R CA 0.203 56.364 56.100 0.101 0.000 1.098 19 R CB 0.363 30.680 30.300 0.027 0.000 0.911 19 R HN -0.222 nan 8.270 nan 0.000 0.407 20 K N 2.697 123.172 120.400 0.125 0.000 2.219 20 K HA 0.118 4.438 4.320 -0.000 0.000 0.258 20 K C -0.365 176.353 176.600 0.196 0.000 1.008 20 K CA -0.405 55.955 56.287 0.121 0.000 0.928 20 K CB 0.945 33.486 32.500 0.067 0.000 0.983 20 K HN 0.316 nan 8.250 nan 0.000 0.484 21 V N 2.836 122.828 119.914 0.129 0.000 2.488 21 V HA 0.005 4.125 4.120 -0.000 0.000 0.277 21 V C 0.314 176.468 176.094 0.099 0.000 1.046 21 V CA -0.359 62.014 62.300 0.122 0.000 0.986 21 V CB 0.423 32.246 31.823 -0.000 0.000 0.989 21 V HN 0.563 nan 8.190 nan 0.000 0.475 22 E N 3.308 123.586 120.200 0.131 0.000 2.413 22 E HA 0.027 4.377 4.350 -0.000 0.000 0.263 22 E C 1.099 177.727 176.600 0.047 0.000 1.015 22 E CA 0.006 56.456 56.400 0.083 0.000 0.916 22 E CB 0.467 30.222 29.700 0.091 0.000 0.947 22 E HN 0.589 nan 8.360 nan 0.000 0.440 23 K N 2.300 122.719 120.400 0.032 0.000 2.089 23 K HA -0.304 4.016 4.320 -0.000 0.000 0.210 23 K C 1.089 177.700 176.600 0.017 0.000 1.048 23 K CA 1.801 58.099 56.287 0.018 0.000 0.926 23 K CB 0.130 32.638 32.500 0.014 0.000 0.714 23 K HN 0.395 nan 8.250 nan 0.000 0.448 24 E N 0.480 120.695 120.200 0.024 0.000 2.110 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 24 E C 1.749 178.362 176.600 0.022 0.000 0.988 24 E CA 1.327 57.740 56.400 0.022 0.000 0.804 24 E CB 0.082 29.799 29.700 0.027 0.000 0.745 24 E HN 0.316 nan 8.360 nan 0.000 0.458 25 K N -0.046 120.371 120.400 0.029 0.000 2.076 25 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 25 K C 2.080 178.681 176.600 0.001 0.000 1.051 25 K CA 0.640 56.940 56.287 0.020 0.000 0.949 25 K CB -0.213 32.306 32.500 0.031 0.000 0.726 25 K HN 0.056 nan 8.250 nan 0.000 0.443 26 L N 2.398 123.620 121.223 -0.002 0.000 2.012 26 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 26 L C 1.820 178.683 176.870 -0.013 0.000 1.073 26 L CA 1.880 56.710 54.840 -0.017 0.000 0.748 26 L CB -0.377 41.672 42.059 -0.017 0.000 0.891 26 L HN 0.143 nan 8.230 nan 0.000 0.431 27 E N -0.517 119.680 120.200 -0.004 0.000 2.118 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 27 E C 2.119 178.720 176.600 0.000 0.000 0.992 27 E CA 1.531 57.929 56.400 -0.003 0.000 0.804 27 E CB -0.125 29.576 29.700 0.002 0.000 0.741 27 E HN 0.544 nan 8.360 nan 0.000 0.458 28 K N 0.369 120.772 120.400 0.004 0.000 2.097 28 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 28 K C 2.180 178.785 176.600 0.008 0.000 1.050 28 K CA 0.971 57.263 56.287 0.009 0.000 0.938 28 K CB -0.018 32.489 32.500 0.013 0.000 0.718 28 K HN -0.017 nan 8.250 nan 0.000 0.442 29 V N 2.033 121.946 119.914 -0.002 0.000 2.295 29 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 29 V C 2.225 178.315 176.094 -0.007 0.000 1.049 29 V CA 1.619 63.914 62.300 -0.007 0.000 1.024 29 V CB -0.441 31.366 31.823 -0.028 0.000 0.648 29 V HN 0.271 nan 8.190 nan 0.000 0.447 30 L N -0.257 120.957 121.223 -0.015 0.000 2.083 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 30 L C 2.391 179.259 176.870 -0.004 0.000 1.083 30 L CA 1.446 56.275 54.840 -0.018 0.000 0.752 30 L CB -0.823 41.222 42.059 -0.023 0.000 0.899 30 L HN 0.340 nan 8.230 nan 0.000 0.433 31 D N 0.038 120.441 120.400 0.005 0.000 2.133 31 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 31 D C 2.204 178.521 176.300 0.028 0.000 0.997 31 D CA 1.830 55.838 54.000 0.013 0.000 0.840 31 D CB -0.209 40.601 40.800 0.017 0.000 0.947 31 D HN 0.358 nan 8.370 nan 0.000 0.452 32 V N -1.298 118.644 119.914 0.047 0.000 2.970 32 V HA 0.098 4.218 4.120 -0.000 0.000 0.260 32 V C 2.199 178.342 176.094 0.081 0.000 1.100 32 V CA 1.236 63.595 62.300 0.099 0.000 1.122 32 V CB -0.738 31.173 31.823 0.146 0.000 0.721 32 V HN 0.083 nan 8.190 nan 0.000 0.483 33 A N 1.292 124.127 122.820 0.026 0.000 1.972 33 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 33 A C 2.490 180.054 177.584 -0.035 0.000 1.169 33 A CA 2.039 54.064 52.037 -0.020 0.000 0.635 33 A CB -0.560 18.419 19.000 -0.035 0.000 0.810 33 A HN 0.654 nan 8.150 nan 0.000 0.446 34 R N -0.641 119.849 120.500 -0.015 0.000 2.093 34 R HA -0.008 4.331 4.340 -0.000 0.000 0.224 34 R C 1.613 177.904 176.300 -0.014 0.000 1.101 34 R CA 1.174 57.264 56.100 -0.017 0.000 0.979 34 R CB -0.229 30.066 30.300 -0.009 0.000 0.877 34 R HN 0.356 nan 8.270 nan 0.000 0.441 35 I N 2.161 122.738 120.570 0.011 0.000 2.286 35 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 35 I C 1.250 177.367 176.117 0.001 0.000 1.115 35 I CA 0.672 61.989 61.300 0.029 0.000 1.392 35 I CB -1.615 36.431 38.000 0.078 0.000 1.065 35 I HN 0.185 nan 8.210 nan 0.000 0.418 36 A N 3.494 126.263 122.820 -0.085 0.000 2.561 36 A HA 0.166 4.486 4.320 -0.000 0.000 0.234 36 A C -1.944 175.534 177.584 -0.176 0.000 1.055 36 A CA -0.482 51.353 52.037 -0.336 0.000 0.756 36 A CB -0.905 17.742 19.000 -0.590 0.000 0.986 36 A HN 0.125 nan 8.150 nan 0.000 0.505 37 P HA 0.418 nan 4.420 nan 0.000 0.279 37 P C -0.407 176.845 177.300 -0.080 0.000 1.252 37 P CA -0.010 63.041 63.100 -0.082 0.000 0.811 37 P CB 1.311 32.982 31.700 -0.049 0.000 1.035 38 T N -3.023 111.501 114.554 -0.050 0.000 2.900 38 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 38 T C 0.205 174.890 174.700 -0.024 0.000 1.142 38 T CA -0.875 61.208 62.100 -0.027 0.000 1.007 38 T CB 0.977 69.833 68.868 -0.019 0.000 1.156 38 T HN 0.439 nan 8.240 nan 0.000 0.490 39 G N -0.389 108.410 108.800 -0.000 0.000 2.254 39 G HA2 0.416 4.376 3.960 -0.000 0.000 0.253 39 G HA3 0.416 4.376 3.960 -0.000 0.000 0.253 39 G C 1.307 176.162 174.900 -0.074 0.000 1.246 39 G CA 0.180 45.262 45.100 -0.029 0.000 0.946 39 G HN 2.151 nan 8.290 nan 0.000 0.474 40 G N 2.404 111.116 108.800 -0.148 0.000 2.155 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 40 G C 0.815 175.664 174.900 -0.084 0.000 0.983 40 G CA 0.834 45.837 45.100 -0.162 0.000 0.676 40 G HN 1.918 nan 8.290 nan 0.000 0.528 41 N N -1.153 117.510 118.700 -0.061 0.000 2.721 41 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 41 N C 1.658 177.155 175.510 -0.023 0.000 1.072 41 N CA 1.558 54.585 53.050 -0.039 0.000 0.710 41 N CB -0.352 38.112 38.487 -0.040 0.000 0.993 41 N HN 0.651 nan 8.380 nan 0.000 0.547 42 R N 0.414 120.907 120.500 -0.010 0.000 2.189 42 R HA 0.017 4.356 4.340 -0.000 0.000 0.218 42 R C 0.292 176.599 176.300 0.011 0.000 1.074 42 R CA 0.869 56.976 56.100 0.012 0.000 0.991 42 R CB -0.244 30.084 30.300 0.048 0.000 0.883 42 R HN 0.649 nan 8.270 nan 0.000 0.457 43 Q N 0.134 119.934 119.800 0.001 0.000 2.443 43 Q HA -0.132 4.208 4.340 -0.000 0.000 0.337 43 Q C -1.765 174.236 176.000 0.001 0.000 1.401 43 Q CA 0.246 56.045 55.803 -0.006 0.000 0.943 43 Q CB -0.634 28.097 28.738 -0.012 0.000 1.177 43 Q HN 0.334 nan 8.270 nan 0.000 0.394 44 P HA -0.121 nan 4.420 nan 0.000 0.249 44 P C 0.007 177.310 177.300 0.004 0.000 1.229 44 P CA 0.541 63.650 63.100 0.016 0.000 0.788 44 P CB 0.232 31.952 31.700 0.033 0.000 1.072 45 Q N 1.395 121.190 119.800 -0.008 0.000 2.352 45 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 45 Q C -0.558 175.425 176.000 -0.028 0.000 0.976 45 Q CA 0.128 55.918 55.803 -0.021 0.000 0.881 45 Q CB 1.088 29.805 28.738 -0.034 0.000 1.235 45 Q HN -0.097 nan 8.270 nan 0.000 0.419 46 R N 2.523 123.000 120.500 -0.039 0.000 2.510 46 R HA 0.478 4.817 4.340 -0.000 0.000 0.294 46 R C -1.953 174.304 176.300 -0.072 0.000 1.056 46 R CA -0.453 55.620 56.100 -0.045 0.000 0.918 46 R CB 0.792 31.072 30.300 -0.033 0.000 1.187 46 R HN 0.593 nan 8.270 nan 0.000 0.437 47 L N 5.314 126.490 121.223 -0.079 0.000 2.334 47 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 47 L C -0.416 176.385 176.870 -0.116 0.000 1.014 47 L CA -0.505 54.270 54.840 -0.109 0.000 0.815 47 L CB 1.843 43.843 42.059 -0.098 0.000 1.268 47 L HN 0.614 nan 8.230 nan 0.000 0.428 48 I N 2.890 123.361 120.570 -0.165 0.000 2.411 48 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 48 I C -0.594 175.423 176.117 -0.167 0.000 1.012 48 I CA -0.855 60.347 61.300 -0.164 0.000 1.119 48 I CB 1.833 39.688 38.000 -0.241 0.000 1.261 48 I HN 0.133 nan 8.210 nan 0.000 0.448 49 V N 7.765 127.614 119.914 -0.108 0.000 2.470 49 V HA 0.253 4.372 4.120 -0.000 0.000 0.276 49 V C 0.165 176.214 176.094 -0.075 0.000 1.040 49 V CA 0.141 62.384 62.300 -0.094 0.000 1.008 49 V CB 0.985 32.769 31.823 -0.064 0.000 0.990 49 V HN 0.457 nan 8.190 nan 0.000 0.477 50 I N 5.676 126.195 120.570 -0.085 0.000 2.410 50 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 50 I C 0.546 176.639 176.117 -0.039 0.000 1.009 50 I CA 0.025 61.300 61.300 -0.042 0.000 1.111 50 I CB 1.511 39.485 38.000 -0.043 0.000 1.262 50 I HN 0.775 nan 8.210 nan 0.000 0.443 51 Q N 3.652 123.441 119.800 -0.018 0.000 2.081 51 Q HA 0.379 4.719 4.340 -0.000 0.000 0.220 51 Q C -0.393 175.604 176.000 -0.005 0.000 0.775 51 Q CA -0.412 55.380 55.803 -0.019 0.000 0.983 51 Q CB 0.854 29.580 28.738 -0.021 0.000 1.188 51 Q HN 0.554 nan 8.270 nan 0.000 0.458 52 E N 0.933 121.136 120.200 0.005 0.000 2.232 52 E HA 0.115 4.465 4.350 -0.000 0.000 0.265 52 E C 0.235 176.840 176.600 0.007 0.000 1.001 52 E CA -0.379 56.025 56.400 0.006 0.000 0.870 52 E CB 2.038 31.742 29.700 0.008 0.000 1.175 52 E HN -0.038 nan 8.360 nan 0.000 0.407 53 K N 1.543 121.943 120.400 0.001 0.000 2.032 53 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 53 K C 1.776 178.371 176.600 -0.008 0.000 1.048 53 K CA 2.387 58.672 56.287 -0.003 0.000 0.927 53 K CB -0.294 32.203 32.500 -0.006 0.000 0.712 53 K HN 0.663 nan 8.250 nan 0.000 0.441 54 E N -0.969 119.222 120.200 -0.015 0.000 2.038 54 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 54 E C 2.112 178.690 176.600 -0.037 0.000 1.000 54 E CA 1.680 58.059 56.400 -0.036 0.000 0.803 54 E CB -0.749 28.924 29.700 -0.044 0.000 0.750 54 E HN 0.609 nan 8.360 nan 0.000 0.448 55 G N 1.243 110.051 108.800 0.014 0.000 2.402 55 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 55 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 55 G C 1.573 176.557 174.900 0.140 0.000 1.162 55 G CA 0.635 45.806 45.100 0.118 0.000 0.777 55 G HN 0.213 nan 8.290 nan 0.000 0.539 56 I N 1.710 122.316 120.570 0.059 0.000 2.226 56 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 56 I C 2.272 178.399 176.117 0.017 0.000 1.100 56 I CA 1.048 62.366 61.300 0.029 0.000 1.374 56 I CB -0.939 37.060 38.000 -0.001 0.000 1.057 56 I HN 0.107 nan 8.210 nan 0.000 0.413 57 N N 1.161 119.860 118.700 -0.001 0.000 2.188 57 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 57 N C 1.765 177.260 175.510 -0.025 0.000 1.018 57 N CA 0.983 54.022 53.050 -0.018 0.000 0.858 57 N CB -0.190 38.280 38.487 -0.028 0.000 0.989 57 N HN 0.404 nan 8.380 nan 0.000 0.426 58 K N 0.683 121.058 120.400 -0.042 0.000 2.026 58 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 58 K C 2.060 178.693 176.600 0.053 0.000 1.048 58 K CA 0.767 57.003 56.287 -0.085 0.000 0.929 58 K CB -0.230 32.054 32.500 -0.358 0.000 0.713 58 K HN 0.137 nan 8.250 nan 0.000 0.439 59 L N 1.136 122.448 121.223 0.148 0.000 2.042 59 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 59 L C 2.468 179.351 176.870 0.021 0.000 1.076 59 L CA 1.570 56.471 54.840 0.101 0.000 0.749 59 L CB -0.650 41.432 42.059 0.040 0.000 0.893 59 L HN 0.275 nan 8.230 nan 0.000 0.432 60 S N -0.974 114.724 115.700 -0.004 0.000 2.474 60 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 60 S C 1.737 176.321 174.600 -0.027 0.000 0.997 60 S CA 0.550 58.730 58.200 -0.033 0.000 0.949 60 S CB -0.236 62.941 63.200 -0.039 0.000 0.766 60 S HN 0.394 nan 8.310 nan 0.000 0.517 61 K N 1.302 121.695 120.400 -0.011 0.000 2.211 61 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 61 K C 2.096 178.701 176.600 0.009 0.000 1.050 61 K CA 1.146 57.428 56.287 -0.008 0.000 0.945 61 K CB -0.228 32.264 32.500 -0.012 0.000 0.732 61 K HN 0.520 nan 8.250 nan 0.000 0.451 62 A N 0.315 123.155 122.820 0.032 0.000 2.197 62 A HA 0.443 4.763 4.320 -0.000 0.000 0.210 62 A C 0.535 178.163 177.584 0.073 0.000 1.180 62 A CA 0.423 52.507 52.037 0.078 0.000 0.846 62 A CB 0.491 19.566 19.000 0.125 0.000 0.884 62 A HN 0.212 nan 8.150 nan 0.000 0.487 63 A N -0.651 122.173 122.820 0.007 0.000 2.586 63 A HA 0.555 4.875 4.320 -0.000 0.000 0.290 63 A C -1.466 176.038 177.584 -0.133 0.000 1.086 63 A CA -0.619 51.396 52.037 -0.035 0.000 0.665 63 A CB 0.395 19.432 19.000 0.061 0.000 1.279 63 A HN 0.050 nan 8.150 nan 0.000 0.423 64 N N 0.605 119.164 118.700 -0.235 0.000 2.406 64 N HA 0.344 5.084 4.740 -0.000 0.000 0.251 64 N C 0.179 175.342 175.510 -0.579 0.000 1.069 64 N CA -0.384 52.417 53.050 -0.414 0.000 0.947 64 N CB 0.545 38.725 38.487 -0.511 0.000 1.111 64 N HN 0.707 nan 8.380 nan 0.000 0.497 65 I N 1.281 121.614 120.570 -0.396 0.000 3.976 65 I HA 0.349 4.518 4.170 -0.000 0.000 0.337 65 I C -0.466 175.604 176.117 -0.079 0.000 1.359 65 I CA -0.556 60.612 61.300 -0.220 0.000 1.098 65 I CB -0.952 36.984 38.000 -0.106 0.000 1.027 65 I HN 0.272 nan 8.210 nan 0.000 0.394 66 Y N 1.233 121.573 120.300 0.068 0.000 3.825 66 Y HA -0.290 4.260 4.550 -0.000 0.000 0.221 66 Y C 0.475 176.455 175.900 0.135 0.000 1.195 66 Y CA 0.629 58.808 58.100 0.131 0.000 1.699 66 Y CB -2.978 35.630 38.460 0.246 0.000 1.531 66 Y HN 0.508 nan 8.280 nan 0.000 0.640 67 D N -2.443 118.033 120.400 0.128 0.000 2.792 67 D HA -0.182 4.458 4.640 -0.000 0.000 0.231 67 D C 0.762 177.083 176.300 0.035 0.000 1.160 67 D CA 1.136 55.185 54.000 0.081 0.000 0.697 67 D CB -0.929 39.936 40.800 0.110 0.000 1.070 67 D HN 0.773 nan 8.370 nan 0.000 0.426 68 A N 0.796 123.553 122.820 -0.105 0.000 2.498 68 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 68 A C -0.520 176.929 177.584 -0.226 0.000 1.068 68 A CA -0.572 51.194 52.037 -0.451 0.000 0.766 68 A CB 0.501 19.102 19.000 -0.664 0.000 1.003 68 A HN 0.004 nan 8.150 nan 0.000 0.497 69 P HA 0.071 nan 4.420 nan 0.000 0.236 69 P C -0.081 177.165 177.300 -0.091 0.000 1.177 69 P CA 0.559 63.612 63.100 -0.079 0.000 0.773 69 P CB 0.246 31.942 31.700 -0.007 0.000 0.878 70 L N -0.127 121.005 121.223 -0.152 0.000 2.431 70 L HA 0.767 5.107 4.340 -0.000 0.000 0.266 70 L C -1.653 175.121 176.870 -0.160 0.000 0.978 70 L CA -1.008 53.755 54.840 -0.129 0.000 0.822 70 L CB 1.874 43.863 42.059 -0.116 0.000 1.310 70 L HN -0.163 nan 8.230 nan 0.000 0.409 71 A N 5.395 128.134 122.820 -0.136 0.000 2.475 71 A HA 0.828 5.148 4.320 -0.000 0.000 0.301 71 A C -1.311 176.174 177.584 -0.164 0.000 1.059 71 A CA -0.500 51.443 52.037 -0.156 0.000 0.710 71 A CB 1.550 20.459 19.000 -0.152 0.000 1.288 71 A HN 0.588 nan 8.150 nan 0.000 0.408 72 I N 2.267 122.724 120.570 -0.189 0.000 2.382 72 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 72 I C -0.870 175.092 176.117 -0.258 0.000 1.002 72 I CA -0.720 60.458 61.300 -0.204 0.000 1.135 72 I CB 1.719 39.614 38.000 -0.176 0.000 1.288 72 I HN 0.570 nan 8.210 nan 0.000 0.448 73 L N 8.928 129.968 121.223 -0.305 0.000 2.278 73 L HA 0.369 4.709 4.340 -0.000 0.000 0.287 73 L C -0.460 176.247 176.870 -0.273 0.000 1.072 73 L CA -0.006 54.617 54.840 -0.361 0.000 0.819 73 L CB 1.017 42.762 42.059 -0.523 0.000 1.176 73 L HN 0.313 nan 8.230 nan 0.000 0.435 74 V N 5.531 125.305 119.914 -0.234 0.000 2.333 74 V HA 0.338 4.458 4.120 -0.000 0.000 0.274 74 V C 0.136 176.168 176.094 -0.103 0.000 1.028 74 V CA -0.500 61.702 62.300 -0.163 0.000 0.851 74 V CB 0.611 32.332 31.823 -0.170 0.000 1.000 74 V HN 0.881 nan 8.190 nan 0.000 0.456 75 C N 3.520 122.769 119.300 -0.085 0.000 2.399 75 C HA 0.893 5.353 4.460 -0.000 0.000 0.348 75 C C 0.971 175.954 174.990 -0.012 0.000 1.183 75 C CA -0.636 58.359 59.018 -0.038 0.000 2.023 75 C CB 1.375 29.087 27.740 -0.046 0.000 2.361 75 C HN 1.001 nan 8.230 nan 0.000 0.521 76 G N 0.558 109.367 108.800 0.014 0.000 2.416 76 G HA2 0.486 4.446 3.960 -0.000 0.000 0.324 76 G HA3 0.486 4.446 3.960 -0.000 0.000 0.324 76 G C -1.340 173.573 174.900 0.021 0.000 1.194 76 G CA 0.036 45.149 45.100 0.022 0.000 0.922 76 G HN 0.722 nan 8.290 nan 0.000 0.467 77 D N 1.815 122.226 120.400 0.019 0.000 2.380 77 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 77 D C 1.245 177.561 176.300 0.027 0.000 1.154 77 D CA -0.318 53.694 54.000 0.019 0.000 0.859 77 D CB 1.183 41.991 40.800 0.014 0.000 1.045 77 D HN 0.344 nan 8.370 nan 0.000 0.495 78 K N 1.959 122.373 120.400 0.025 0.000 2.360 78 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 78 K C 0.585 177.200 176.600 0.024 0.000 1.046 78 K CA 0.715 57.016 56.287 0.023 0.000 0.945 78 K CB 0.400 32.910 32.500 0.017 0.000 0.750 78 K HN 0.365 nan 8.250 nan 0.000 0.464 79 D N 0.451 120.865 120.400 0.023 0.000 2.347 79 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 79 D C 1.215 177.535 176.300 0.033 0.000 0.976 79 D CA 0.968 54.982 54.000 0.024 0.000 0.884 79 D CB 0.342 41.154 40.800 0.019 0.000 0.915 79 D HN 0.196 nan 8.370 nan 0.000 0.526 80 K N -0.366 120.057 120.400 0.039 0.000 2.403 80 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 80 K C 0.662 177.307 176.600 0.074 0.000 1.199 80 K CA -0.145 56.171 56.287 0.048 0.000 0.924 80 K CB 1.078 33.599 32.500 0.035 0.000 1.137 80 K HN -0.118 nan 8.250 nan 0.000 0.510 81 V N 1.886 121.845 119.914 0.075 0.000 2.901 81 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 81 V C -0.636 175.566 176.094 0.180 0.000 1.084 81 V CA -0.086 62.280 62.300 0.111 0.000 1.184 81 V CB 0.332 32.206 31.823 0.084 0.000 0.941 81 V HN 0.264 nan 8.190 nan 0.000 0.493 82 W N 5.391 126.697 121.300 0.009 0.000 2.210 82 W HA 0.360 5.020 4.660 0.000 0.000 0.330 82 W C 0.145 176.675 176.519 0.017 0.000 1.334 82 W CA -0.265 57.087 57.345 0.012 0.000 1.227 82 W CB 0.383 29.850 29.460 0.012 0.000 1.178 82 W HN 0.641 nan 8.180 nan 0.000 0.560 83 T N 7.545 121.856 114.554 -0.405 0.000 2.758 83 T HA 0.251 4.601 4.350 -0.000 0.000 0.285 83 T C -0.170 173.813 174.700 -1.195 0.000 0.981 83 T CA -0.789 60.959 62.100 -0.587 0.000 0.965 83 T CB 0.728 69.428 68.868 -0.281 0.000 0.927 83 T HN 0.383 nan 8.240 nan 0.000 0.448 84 R N 4.382 124.116 120.500 -1.277 0.000 2.351 84 R HA 0.126 4.466 4.340 -0.000 0.000 0.318 84 R C -1.852 174.168 176.300 -0.467 0.000 1.055 84 R CA -1.478 53.858 56.100 -1.274 0.000 0.968 84 R CB 0.314 30.140 30.300 -0.789 0.000 0.974 84 R HN 0.316 nan 8.270 nan 0.000 0.439 85 P HA -0.192 nan 4.420 nan 0.000 0.216 85 P C 0.623 177.914 177.300 -0.016 0.000 1.150 85 P CA 0.952 64.002 63.100 -0.082 0.000 0.837 85 P CB -0.046 31.671 31.700 0.029 0.000 0.786 86 F N 1.765 121.668 119.950 -0.079 0.000 2.091 86 F HA -0.215 4.311 4.527 -0.000 0.000 0.299 86 F C 1.256 177.022 175.800 -0.058 0.000 1.103 86 F CA 2.242 60.217 58.000 -0.043 0.000 1.228 86 F CB -0.218 38.773 39.000 -0.015 0.000 0.984 86 F HN 0.007 nan 8.300 nan 0.000 0.477 87 D N -2.336 118.060 120.400 -0.007 0.000 2.520 87 D HA 0.189 4.829 4.640 -0.000 0.000 0.223 87 D C 1.520 177.763 176.300 -0.095 0.000 1.186 87 D CA 0.680 54.630 54.000 -0.084 0.000 0.821 87 D CB -0.234 40.624 40.800 0.098 0.000 1.072 87 D HN 0.386 nan 8.370 nan 0.000 0.518 88 G N 1.336 110.061 108.800 -0.125 0.000 2.168 88 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.263 88 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.263 88 G C 0.209 175.026 174.900 -0.139 0.000 0.977 88 G CA 0.430 45.446 45.100 -0.139 0.000 0.659 88 G HN 0.606 nan 8.290 nan 0.000 0.533 89 K N 0.727 121.045 120.400 -0.137 0.000 2.401 89 K HA 0.338 4.658 4.320 -0.000 0.000 0.278 89 K C 0.575 177.076 176.600 -0.165 0.000 1.018 89 K CA 0.064 56.285 56.287 -0.110 0.000 0.981 89 K CB 0.182 32.645 32.500 -0.062 0.000 0.933 89 K HN 0.478 nan 8.250 nan 0.000 0.477 90 Q N 3.159 122.903 119.800 -0.093 0.000 2.257 90 Q HA 0.202 4.542 4.340 -0.000 0.000 0.262 90 Q C 0.043 176.048 176.000 0.009 0.000 0.997 90 Q CA -0.790 54.972 55.803 -0.068 0.000 0.873 90 Q CB 1.363 30.078 28.738 -0.039 0.000 1.312 90 Q HN 0.477 nan 8.270 nan 0.000 0.450 91 L N 1.562 122.827 121.223 0.070 0.000 2.627 91 L HA 0.011 4.350 4.340 -0.000 0.000 0.232 91 L C 1.552 178.474 176.870 0.087 0.000 1.150 91 L CA 0.957 55.865 54.840 0.113 0.000 0.917 91 L CB -0.507 41.668 42.059 0.192 0.000 1.104 91 L HN 0.768 nan 8.230 nan 0.000 0.445 92 T N -1.181 113.412 114.554 0.065 0.000 2.665 92 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 92 T C 1.347 176.091 174.700 0.073 0.000 1.035 92 T CA 1.842 63.979 62.100 0.062 0.000 1.151 92 T CB -0.096 68.801 68.868 0.049 0.000 0.862 92 T HN 0.301 nan 8.240 nan 0.000 0.438 93 D N 0.573 121.018 120.400 0.076 0.000 2.183 93 D HA 0.093 4.732 4.640 -0.000 0.000 0.203 93 D C 2.071 178.436 176.300 0.109 0.000 0.969 93 D CA 0.440 54.498 54.000 0.097 0.000 0.842 93 D CB -0.338 40.512 40.800 0.084 0.000 0.957 93 D HN 0.372 nan 8.370 nan 0.000 0.484 94 I N 1.193 121.817 120.570 0.090 0.000 2.090 94 I HA -0.240 3.929 4.170 -0.000 0.000 0.236 94 I C 1.925 178.093 176.117 0.085 0.000 1.064 94 I CA 1.133 62.486 61.300 0.089 0.000 1.324 94 I CB -0.192 37.857 38.000 0.082 0.000 1.044 94 I HN -0.141 nan 8.210 nan 0.000 0.399 95 D N 0.660 121.103 120.400 0.072 0.000 2.116 95 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 95 D C 2.308 178.632 176.300 0.040 0.000 0.998 95 D CA 2.359 56.386 54.000 0.045 0.000 0.836 95 D CB -0.634 40.192 40.800 0.042 0.000 0.951 95 D HN 0.438 nan 8.370 nan 0.000 0.449 96 T N -1.842 112.747 114.554 0.058 0.000 2.915 96 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 96 T C 2.098 176.851 174.700 0.088 0.000 1.071 96 T CA 1.296 63.424 62.100 0.047 0.000 1.132 96 T CB -0.221 68.677 68.868 0.050 0.000 0.878 96 T HN -0.088 nan 8.240 nan 0.000 0.479 97 S N 1.135 116.944 115.700 0.181 0.000 2.414 97 S HA 0.225 4.695 4.470 -0.000 0.000 0.227 97 S C 1.910 176.699 174.600 0.315 0.000 1.022 97 S CA 0.525 58.946 58.200 0.369 0.000 0.958 97 S CB -0.385 63.051 63.200 0.393 0.000 0.797 97 S HN 0.487 nan 8.310 nan 0.000 0.493 98 I N 1.204 121.867 120.570 0.156 0.000 2.179 98 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 98 I C 2.177 178.297 176.117 0.004 0.000 1.088 98 I CA 0.935 62.286 61.300 0.086 0.000 1.357 98 I CB -0.525 37.465 38.000 -0.018 0.000 1.051 98 I HN 0.134 nan 8.210 nan 0.000 0.409 99 V N 0.538 120.423 119.914 -0.049 0.000 2.287 99 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 99 V C 2.504 178.584 176.094 -0.023 0.000 1.053 99 V CA 2.585 64.837 62.300 -0.080 0.000 1.027 99 V CB -1.004 30.773 31.823 -0.076 0.000 0.646 99 V HN 0.482 nan 8.190 nan 0.000 0.447 100 T N -0.727 113.790 114.554 -0.062 0.000 2.821 100 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 100 T C 1.720 176.371 174.700 -0.082 0.000 1.046 100 T CA 1.704 63.648 62.100 -0.261 0.000 1.139 100 T CB -0.364 68.060 68.868 -0.741 0.000 0.871 100 T HN 0.546 nan 8.240 nan 0.000 0.454 101 D N 0.095 120.648 120.400 0.256 0.000 2.117 101 D HA -0.079 4.560 4.640 -0.000 0.000 0.197 101 D C 0.970 177.454 176.300 0.307 0.000 0.987 101 D CA 0.938 55.195 54.000 0.428 0.000 0.829 101 D CB -0.149 40.922 40.800 0.453 0.000 0.961 101 D HN 0.380 nan 8.370 nan 0.000 0.460 106 Q N 1.714 121.536 119.800 0.036 0.000 2.083 106 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 106 Q C 2.096 178.101 176.000 0.008 0.000 0.969 106 Q CA 2.432 58.249 55.803 0.023 0.000 0.838 106 Q CB -0.128 28.625 28.738 0.026 0.000 0.900 106 Q HN 0.452 nan 8.270 nan 0.000 0.436 107 A N -0.550 122.268 122.820 -0.003 0.000 1.917 107 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 107 A C 2.302 179.870 177.584 -0.026 0.000 1.182 107 A CA 2.190 54.210 52.037 -0.028 0.000 0.633 107 A CB -1.172 17.803 19.000 -0.043 0.000 0.819 107 A HN 0.514 nan 8.150 nan 0.000 0.448 108 T N -0.671 113.877 114.554 -0.010 0.000 2.746 108 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 108 T C 1.834 176.537 174.700 0.006 0.000 1.039 108 T CA 1.425 63.522 62.100 -0.005 0.000 1.142 108 T CB -0.236 68.632 68.868 0.000 0.000 0.866 108 T HN 0.709 nan 8.240 nan 0.000 0.444 109 E N 0.697 120.902 120.200 0.008 0.000 2.153 109 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 109 E C 1.557 178.170 176.600 0.022 0.000 0.988 109 E CA 0.752 57.161 56.400 0.016 0.000 0.811 109 E CB -0.141 29.571 29.700 0.020 0.000 0.746 109 E HN 0.459 nan 8.360 nan 0.000 0.466 110 L N -0.552 120.681 121.223 0.016 0.000 2.612 110 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 110 L C 1.308 178.201 176.870 0.039 0.000 1.140 110 L CA 0.395 55.251 54.840 0.025 0.000 0.896 110 L CB 0.259 42.325 42.059 0.012 0.000 1.065 110 L HN 0.378 nan 8.230 nan 0.000 0.447 111 G N -0.054 108.766 108.800 0.033 0.000 2.143 111 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 111 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 111 G C 0.094 174.982 174.900 -0.020 0.000 0.981 111 G CA -0.432 44.705 45.100 0.063 0.000 0.665 111 G HN 0.097 nan 8.290 nan 0.000 0.528 112 L N 1.007 122.156 121.223 -0.122 0.000 2.290 112 L HA 0.707 5.046 4.340 -0.000 0.000 0.284 112 L C 1.144 177.944 176.870 -0.116 0.000 1.078 112 L CA 0.089 54.778 54.840 -0.251 0.000 0.815 112 L CB 0.528 42.435 42.059 -0.253 0.000 1.162 112 L HN 0.414 nan 8.230 nan 0.000 0.435 113 A N 3.859 126.628 122.820 -0.085 0.000 2.366 113 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 113 A C 0.381 177.991 177.584 0.043 0.000 1.084 113 A CA -0.006 51.989 52.037 -0.070 0.000 0.794 113 A CB 0.548 19.485 19.000 -0.106 0.000 1.034 113 A HN 0.873 nan 8.150 nan 0.000 0.491 114 S N -1.054 114.628 115.700 -0.031 0.000 2.588 114 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 114 S C -1.235 173.396 174.600 0.051 0.000 1.157 114 S CA -0.269 57.969 58.200 0.064 0.000 0.824 114 S CB 1.215 64.414 63.200 -0.001 0.000 1.126 114 S HN 2.029 nan 8.310 nan 0.000 0.464 115 V N 1.706 121.701 119.914 0.135 0.000 2.851 115 V HA 0.591 4.710 4.120 -0.000 0.000 0.307 115 V C -1.743 174.489 176.094 0.230 0.000 1.129 115 V CA -0.494 61.906 62.300 0.166 0.000 0.932 115 V CB 1.860 33.795 31.823 0.186 0.000 1.024 115 V HN 1.018 nan 8.190 nan 0.000 0.426 116 W N 6.609 127.951 121.300 0.070 0.000 2.287 116 W HA 0.641 5.301 4.660 -0.000 0.000 0.313 116 W C -1.206 175.392 176.519 0.132 0.000 1.267 116 W CA -0.317 57.080 57.345 0.086 0.000 1.201 116 W CB 1.493 30.997 29.460 0.072 0.000 1.196 116 W HN 0.432 nan 8.180 nan 0.000 0.536 117 V N 7.526 127.713 119.914 0.456 0.000 2.483 117 V HA 0.183 4.302 4.120 -0.000 0.000 0.297 117 V C 0.106 176.533 176.094 0.556 0.000 1.027 117 V CA -0.455 62.113 62.300 0.446 0.000 0.855 117 V CB 1.278 33.281 31.823 0.300 0.000 0.995 117 V HN 0.742 nan 8.190 nan 0.000 0.424 118 C N 3.878 123.475 119.300 0.494 0.000 3.392 118 C HA 0.195 4.655 4.460 -0.000 0.000 0.301 118 C C 0.743 175.775 174.990 0.070 0.000 1.354 118 C CA -0.385 58.826 59.018 0.322 0.000 1.732 118 C CB -0.320 27.544 27.740 0.207 0.000 2.269 118 C HN 0.782 nan 8.230 nan 0.000 0.673 119 Y N 3.944 124.297 120.300 0.087 0.000 2.667 119 Y HA 0.460 5.009 4.550 -0.000 0.000 0.340 119 Y C -0.253 175.706 175.900 0.099 0.000 1.303 119 Y CA -1.654 56.454 58.100 0.014 0.000 1.769 119 Y CB -1.214 37.280 38.460 0.058 0.000 1.804 119 Y HN 0.414 nan 8.280 nan 0.000 0.451 120 F N 0.218 120.334 119.950 0.276 0.000 2.603 120 F HA 0.475 5.001 4.527 -0.000 0.000 0.317 120 F C -0.459 175.424 175.800 0.137 0.000 1.066 120 F CA -1.623 56.458 58.000 0.134 0.000 0.941 120 F CB 0.862 39.911 39.000 0.082 0.000 1.291 120 F HN -0.017 nan 8.300 nan 0.000 0.472 121 N N 3.615 122.524 118.700 0.347 0.000 2.415 121 N HA 0.245 4.985 4.740 -0.000 0.000 0.250 121 N C -1.820 173.901 175.510 0.352 0.000 1.127 121 N CA -2.394 50.800 53.050 0.239 0.000 0.945 121 N CB 0.974 39.551 38.487 0.151 0.000 1.196 121 N HN 0.430 nan 8.380 nan 0.000 0.499 122 P HA -0.041 nan 4.420 nan 0.000 0.221 122 P C 0.343 177.775 177.300 0.220 0.000 1.150 122 P CA 0.850 64.177 63.100 0.380 0.000 0.800 122 P CB 0.617 32.464 31.700 0.245 0.000 0.787 123 D N 0.040 120.530 120.400 0.150 0.000 2.144 123 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 123 D C 2.148 178.508 176.300 0.100 0.000 0.978 123 D CA 0.851 54.913 54.000 0.104 0.000 0.833 123 D CB -0.523 40.321 40.800 0.073 0.000 0.961 123 D HN 0.236 nan 8.370 nan 0.000 0.470 124 I N 0.676 121.313 120.570 0.112 0.000 2.252 124 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 124 I C 2.390 178.577 176.117 0.116 0.000 1.102 124 I CA 0.662 62.017 61.300 0.091 0.000 1.385 124 I CB -0.138 37.912 38.000 0.083 0.000 1.064 124 I HN -0.056 nan 8.210 nan 0.000 0.414 125 I N 0.576 121.246 120.570 0.167 0.000 2.163 125 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 125 I C 2.769 179.025 176.117 0.232 0.000 1.085 125 I CA 1.493 62.923 61.300 0.217 0.000 1.347 125 I CB -0.395 37.645 38.000 0.067 0.000 1.044 125 I HN 0.167 nan 8.210 nan 0.000 0.408 126 R N 0.357 120.948 120.500 0.152 0.000 2.073 126 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 126 R C 2.266 178.622 176.300 0.093 0.000 1.134 126 R CA 1.694 57.867 56.100 0.120 0.000 0.952 126 R CB -0.361 29.995 30.300 0.093 0.000 0.850 126 R HN 0.425 nan 8.270 nan 0.000 0.433 127 E N 0.751 120.990 120.200 0.065 0.000 2.031 127 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 127 E C 1.721 178.304 176.600 -0.027 0.000 0.994 127 E CA 1.135 57.547 56.400 0.020 0.000 0.800 127 E CB 0.202 29.909 29.700 0.011 0.000 0.752 127 E HN 0.199 nan 8.360 nan 0.000 0.447 128 E N -0.295 119.868 120.200 -0.061 0.000 2.110 128 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 128 E C 1.477 177.791 176.600 -0.477 0.000 0.988 128 E CA 0.913 57.149 56.400 -0.274 0.000 0.804 128 E CB -0.109 29.377 29.700 -0.356 0.000 0.745 128 E HN 0.368 nan 8.360 nan 0.000 0.458 129 F N 0.539 120.471 119.950 -0.030 0.000 2.641 129 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 129 F C 0.619 176.405 175.800 -0.024 0.000 1.098 129 F CA -0.130 57.850 58.000 -0.034 0.000 1.318 129 F CB 0.118 39.088 39.000 -0.050 0.000 1.035 129 F HN -0.284 nan 8.300 nan 0.000 0.551 130 S N 1.331 117.076 115.700 0.074 0.000 3.559 130 S HA -0.215 4.254 4.470 -0.000 0.000 0.369 130 S C 0.228 174.867 174.600 0.066 0.000 0.987 130 S CA -0.007 58.222 58.200 0.048 0.000 1.187 130 S CB -2.030 61.182 63.200 0.020 0.000 0.914 130 S HN 0.273 nan 8.310 nan 0.000 0.480 131 L N 2.088 123.362 121.223 0.085 0.000 2.410 131 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 131 L C -1.070 175.827 176.870 0.045 0.000 1.152 131 L CA -1.578 53.302 54.840 0.066 0.000 0.855 131 L CB -0.054 42.045 42.059 0.067 0.000 1.129 131 L HN 0.118 nan 8.230 nan 0.000 0.463 132 P HA 0.061 nan 4.420 nan 0.000 0.274 132 P C -0.334 176.982 177.300 0.027 0.000 1.246 132 P CA -0.440 62.676 63.100 0.026 0.000 0.795 132 P CB 0.905 32.617 31.700 0.020 0.000 1.006 133 D N 0.304 120.718 120.400 0.023 0.000 2.263 133 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 133 D C 1.567 177.880 176.300 0.022 0.000 0.971 133 D CA 1.064 55.078 54.000 0.023 0.000 0.867 133 D CB -0.481 40.330 40.800 0.018 0.000 0.929 133 D HN 0.523 nan 8.370 nan 0.000 0.492 134 N N 0.802 119.514 118.700 0.019 0.000 2.396 134 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 134 N C 0.554 176.076 175.510 0.021 0.000 1.028 134 N CA 0.266 53.327 53.050 0.018 0.000 0.893 134 N CB -0.070 38.427 38.487 0.016 0.000 0.967 134 N HN 0.219 nan 8.380 nan 0.000 0.440 135 L N 1.250 122.486 121.223 0.022 0.000 2.264 135 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 135 L C 0.115 177.004 176.870 0.032 0.000 1.044 135 L CA -0.404 54.448 54.840 0.021 0.000 0.807 135 L CB 1.417 43.483 42.059 0.013 0.000 1.192 135 L HN 0.134 nan 8.230 nan 0.000 0.425 136 E N 6.434 126.656 120.200 0.038 0.000 2.133 136 E HA 0.355 4.704 4.350 -0.000 0.000 0.274 136 E C -2.430 174.212 176.600 0.070 0.000 0.930 136 E CA -2.050 54.387 56.400 0.061 0.000 0.770 136 E CB 1.747 31.485 29.700 0.064 0.000 1.104 136 E HN 0.227 nan 8.360 nan 0.000 0.403 137 P HA 0.067 nan 4.420 nan 0.000 0.282 137 P C -0.021 177.441 177.300 0.269 0.000 1.262 137 P CA -0.115 63.038 63.100 0.089 0.000 0.773 137 P CB 1.100 32.822 31.700 0.037 0.000 0.879 138 I N 1.582 122.276 120.570 0.207 0.000 3.345 138 I HA 0.185 4.354 4.170 -0.000 0.000 0.258 138 I C 0.719 177.079 176.117 0.405 0.000 1.134 138 I CA 0.964 62.432 61.300 0.280 0.000 1.457 138 I CB -0.811 37.289 38.000 0.167 0.000 1.425 138 I HN 0.310 nan 8.210 nan 0.000 0.461 139 N N 1.258 120.073 118.700 0.192 0.000 2.238 139 N HA 0.513 5.253 4.740 -0.000 0.000 0.302 139 N C -0.851 174.579 175.510 -0.134 0.000 1.072 139 N CA -0.332 52.777 53.050 0.099 0.000 0.792 139 N CB 3.090 41.453 38.487 -0.207 0.000 1.425 139 N HN -0.017 nan 8.380 nan 0.000 0.478 140 I N 1.745 122.246 120.570 -0.115 0.000 2.355 140 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 140 I C -0.601 175.379 176.117 -0.228 0.000 0.999 140 I CA -0.823 60.345 61.300 -0.221 0.000 1.163 140 I CB 1.504 39.387 38.000 -0.196 0.000 1.316 140 I HN 0.188 nan 8.210 nan 0.000 0.454 141 L N 8.355 129.404 121.223 -0.290 0.000 2.262 141 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 141 L C -0.530 176.242 176.870 -0.163 0.000 1.035 141 L CA 0.087 54.771 54.840 -0.260 0.000 0.820 141 L CB 0.512 42.374 42.059 -0.328 0.000 1.204 141 L HN 0.460 nan 8.230 nan 0.000 0.424 145 Y N 2.099 122.580 120.300 0.302 0.000 2.341 145 Y HA 0.421 4.971 4.550 -0.000 0.000 0.338 145 Y C 0.773 176.750 175.900 0.128 0.000 0.965 145 Y CA -0.814 57.388 58.100 0.170 0.000 1.108 145 Y CB 1.573 40.097 38.460 0.107 0.000 1.180 145 Y HN 0.633 nan 8.280 nan 0.000 0.458 146 E N 0.686 120.972 120.200 0.144 0.000 2.415 146 E HA 0.072 4.422 4.350 -0.000 0.000 0.262 146 E C -0.097 176.526 176.600 0.038 0.000 1.038 146 E CA 0.146 56.538 56.400 -0.013 0.000 0.921 146 E CB 1.190 30.924 29.700 0.055 0.000 0.950 146 E HN 0.590 nan 8.360 nan 0.000 0.438 147 S N 2.066 117.752 115.700 -0.022 0.000 2.446 147 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 147 S C 0.491 175.096 174.600 0.009 0.000 1.016 147 S CA 0.931 59.140 58.200 0.015 0.000 0.943 147 S CB -0.122 63.081 63.200 0.005 0.000 0.786 147 S HN 0.616 nan 8.310 nan 0.000 0.508 148 K N -0.093 120.303 120.400 -0.005 0.000 2.263 148 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 148 K C -0.954 175.632 176.600 -0.023 0.000 1.076 148 K CA -0.947 55.331 56.287 -0.014 0.000 0.884 148 K CB 0.566 33.049 32.500 -0.028 0.000 1.394 148 K HN -0.085 nan 8.250 nan 0.000 0.476 149 I N 3.172 123.715 120.570 -0.045 0.000 2.752 149 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 149 I C -1.650 174.376 176.117 -0.152 0.000 1.197 149 I CA -1.302 59.955 61.300 -0.070 0.000 1.432 149 I CB 0.191 38.148 38.000 -0.071 0.000 1.359 149 I HN 0.546 nan 8.210 nan 0.000 0.571 150 P HA 0.041 nan 4.420 nan 0.000 0.270 150 P C -0.594 176.321 177.300 -0.643 0.000 1.223 150 P CA -0.311 62.493 63.100 -0.494 0.000 0.785 150 P CB 0.453 32.025 31.700 -0.213 0.000 0.923 151 E N 0.154 119.678 120.200 -1.127 0.000 2.418 151 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 151 E C 0.412 176.792 176.600 -0.367 0.000 1.070 151 E CA 0.041 56.070 56.400 -0.619 0.000 0.931 151 E CB 0.131 29.503 29.700 -0.547 0.000 0.954 151 E HN 0.310 nan 8.360 nan 0.000 0.439 152 S N 1.949 117.511 115.700 -0.229 0.000 2.549 152 S HA 0.059 4.528 4.470 -0.000 0.000 0.286 152 S C -1.650 172.892 174.600 -0.098 0.000 1.314 152 S CA -1.230 56.885 58.200 -0.142 0.000 1.062 152 S CB 0.388 63.523 63.200 -0.107 0.000 0.865 152 S HN 0.164 nan 8.310 nan 0.000 0.498 153 P HA 0.011 nan 4.420 nan 0.000 0.225 153 P C 0.327 177.696 177.300 0.115 0.000 1.148 153 P CA 0.742 63.880 63.100 0.063 0.000 0.779 153 P CB 0.132 31.858 31.700 0.043 0.000 0.780 154 E N -0.535 119.689 120.200 0.039 0.000 2.419 154 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 154 E C 1.584 178.190 176.600 0.010 0.000 1.040 154 E CA -0.011 56.425 56.400 0.058 0.000 0.900 154 E CB -0.240 29.473 29.700 0.022 0.000 1.054 154 E HN 0.491 nan 8.360 nan 0.000 0.462 155 R N -0.306 120.125 120.500 -0.115 0.000 2.235 155 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 155 R C 0.903 177.082 176.300 -0.203 0.000 1.059 155 R CA 0.790 56.771 56.100 -0.198 0.000 0.997 155 R CB -0.548 29.579 30.300 -0.287 0.000 0.884 155 R HN 0.172 nan 8.270 nan 0.000 0.462 156 H N 0.888 119.952 119.070 -0.011 0.000 2.489 156 H HA -0.071 4.485 4.556 -0.000 0.000 0.293 156 H C 1.748 177.073 175.328 -0.005 0.000 1.066 156 H CA 1.425 57.469 56.048 -0.005 0.000 1.305 156 H CB -0.023 29.737 29.762 -0.004 0.000 1.386 156 H HN 0.341 nan 8.280 nan 0.000 0.551 157 E N 1.196 121.443 120.200 0.079 0.000 2.118 157 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 157 E C 1.373 177.984 176.600 0.018 0.000 0.992 157 E CA 1.375 57.801 56.400 0.043 0.000 0.804 157 E CB 0.126 29.842 29.700 0.028 0.000 0.741 157 E HN 0.201 nan 8.360 nan 0.000 0.458 158 K N -0.925 119.471 120.400 -0.006 0.000 2.242 158 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 158 K C 1.958 178.547 176.600 -0.019 0.000 1.050 158 K CA 1.401 57.678 56.287 -0.017 0.000 0.981 158 K CB -0.174 32.307 32.500 -0.031 0.000 0.795 158 K HN 0.360 nan 8.250 nan 0.000 0.477 159 T N -1.156 113.378 114.554 -0.033 0.000 3.069 159 T HA 0.251 4.601 4.350 -0.000 0.000 0.252 159 T C 0.553 175.259 174.700 0.009 0.000 1.053 159 T CA -0.410 61.669 62.100 -0.034 0.000 0.964 159 T CB 0.349 69.159 68.868 -0.096 0.000 1.005 159 T HN -0.181 nan 8.240 nan 0.000 0.532 160 R N 1.422 121.944 120.500 0.037 0.000 2.771 160 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 160 R C -0.315 176.006 176.300 0.035 0.000 0.987 160 R CA -0.722 55.409 56.100 0.052 0.000 0.908 160 R CB 1.974 32.331 30.300 0.096 0.000 1.213 160 R HN 0.236 nan 8.270 nan 0.000 0.468 161 V N -0.124 119.804 119.914 0.024 0.000 3.139 161 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 161 V C -1.948 174.159 176.094 0.022 0.000 1.095 161 V CA -1.313 60.998 62.300 0.018 0.000 1.160 161 V CB -0.482 31.347 31.823 0.010 0.000 1.003 161 V HN 0.546 nan 8.190 nan 0.000 0.489 162 P HA 0.101 nan 4.420 nan 0.000 0.267 162 P C 0.608 177.920 177.300 0.021 0.000 1.200 162 P CA -0.254 62.859 63.100 0.023 0.000 0.772 162 P CB 0.480 32.192 31.700 0.021 0.000 0.855 163 L N 3.347 124.585 121.223 0.024 0.000 2.081 163 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 163 L C 2.140 179.025 176.870 0.024 0.000 1.080 163 L CA 2.513 57.366 54.840 0.021 0.000 0.754 163 L CB -1.348 40.728 42.059 0.028 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.433 164 S N -1.508 114.213 115.700 0.035 0.000 2.440 164 S HA -0.227 4.243 4.470 -0.000 0.000 0.238 164 S C 1.693 176.309 174.600 0.026 0.000 1.010 164 S CA 1.419 59.645 58.200 0.042 0.000 0.972 164 S CB -0.712 62.515 63.200 0.044 0.000 0.774 164 S HN 0.699 nan 8.310 nan 0.000 0.501 165 E N 0.765 120.975 120.200 0.016 0.000 2.371 165 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 165 E C 1.827 178.426 176.600 -0.002 0.000 1.012 165 E CA 1.061 57.465 56.400 0.008 0.000 0.860 165 E CB -0.137 29.567 29.700 0.007 0.000 0.811 165 E HN 0.940 nan 8.360 nan 0.000 0.502 166 I N -3.242 117.323 120.570 -0.007 0.000 4.139 166 I HA 0.176 4.346 4.170 -0.000 0.000 0.335 166 I C 0.091 176.183 176.117 -0.041 0.000 1.327 166 I CA -0.190 61.098 61.300 -0.021 0.000 1.112 166 I CB 0.995 38.983 38.000 -0.019 0.000 1.058 166 I HN -0.295 nan 8.210 nan 0.000 0.396 167 V N 2.263 122.150 119.914 -0.046 0.000 2.540 167 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 167 V C -0.064 175.969 176.094 -0.103 0.000 1.035 167 V CA -0.218 62.016 62.300 -0.109 0.000 0.873 167 V CB 1.716 33.459 31.823 -0.134 0.000 0.992 167 V HN 0.508 nan 8.190 nan 0.000 0.428 168 S N 3.579 119.183 115.700 -0.161 0.000 2.667 168 S HA 0.813 5.283 4.470 -0.000 0.000 0.292 168 S C -1.508 172.938 174.600 -0.256 0.000 1.126 168 S CA -0.792 57.353 58.200 -0.092 0.000 0.881 168 S CB 1.781 64.975 63.200 -0.009 0.000 1.132 168 S HN 0.406 nan 8.310 nan 0.000 0.492 169 Y N 1.370 121.670 120.300 -0.001 0.000 2.328 169 Y HA 0.475 5.024 4.550 -0.000 0.000 0.337 169 Y C 0.943 176.842 175.900 -0.001 0.000 0.966 169 Y CA -0.279 57.821 58.100 -0.001 0.000 1.136 169 Y CB 1.119 39.578 38.460 -0.001 0.000 1.170 169 Y HN 0.898 nan 8.280 nan 0.000 0.470 170 E N -1.109 119.143 120.200 0.087 0.000 4.934 170 E HA -0.222 4.128 4.350 -0.000 0.000 0.166 170 E C 0.273 176.890 176.600 0.028 0.000 1.091 170 E CA 1.749 58.183 56.400 0.057 0.000 2.341 170 E CB -1.342 28.402 29.700 0.073 0.000 1.744 170 E HN 0.679 nan 8.360 nan 0.000 0.492 171 T N -1.367 113.206 114.554 0.032 0.000 2.887 171 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 171 T C 0.895 175.601 174.700 0.010 0.000 1.087 171 T CA -0.842 61.269 62.100 0.017 0.000 1.009 171 T CB 1.922 70.803 68.868 0.022 0.000 1.203 171 T HN 0.109 nan 8.240 nan 0.000 0.518 172 L N 0.000 121.225 121.223 0.003 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 172 L CA 0.000 54.840 54.840 0.001 0.000 0.813 172 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502