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 3kiw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 0.000 175.912 176.300 -0.647 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 K N 0.944 120.928 120.400 -0.693 0.000 2.508 2 K HA 0.505 4.825 4.320 0.000 0.000 0.273 2 K C 0.714 176.841 176.600 -0.789 0.000 0.964 2 K CA 0.640 56.260 56.287 -1.113 0.000 0.948 2 K CB 0.292 32.449 32.500 -0.571 0.000 0.917 2 K HN 0.896 nan 8.250 nan 0.000 0.512 3 G N 0.764 109.161 108.800 -0.672 0.000 2.498 3 G HA2 0.447 4.407 3.960 0.000 0.000 0.301 3 G HA3 0.447 4.407 3.960 0.000 0.000 0.301 3 G C -1.795 173.149 174.900 0.073 0.000 1.577 3 G CA -0.735 44.291 45.100 -0.124 0.000 0.868 3 G HN 0.557 nan 8.290 nan 0.000 0.599 4 I N 0.954 121.629 120.570 0.174 0.000 3.102 4 I HA 0.648 4.818 4.170 0.000 0.000 0.310 4 I C -0.923 175.317 176.117 0.205 0.000 1.246 4 I CA -1.456 59.966 61.300 0.204 0.000 0.979 4 I CB 2.117 40.246 38.000 0.215 0.000 1.267 4 I HN 0.508 nan 8.210 nan 0.000 0.451 5 L N 3.511 124.890 121.223 0.261 0.000 2.431 5 L HA 0.833 5.173 4.340 0.000 0.000 0.260 5 L C 0.534 177.541 176.870 0.228 0.000 1.098 5 L CA -0.223 54.742 54.840 0.209 0.000 0.800 5 L CB 1.110 43.357 42.059 0.313 0.000 1.210 5 L HN 0.838 nan 8.230 nan 0.000 0.465 6 G N -0.593 108.075 108.800 -0.220 0.000 2.510 6 G HA2 0.484 4.444 3.960 0.000 0.000 0.277 6 G HA3 0.484 4.444 3.960 0.000 0.000 0.277 6 G C -1.811 172.808 174.900 -0.468 0.000 1.223 6 G CA -0.054 44.929 45.100 -0.194 0.000 0.887 6 G HN 0.573 nan 8.290 nan 0.000 0.485 7 V N -0.303 119.507 119.914 -0.174 0.000 2.915 7 V HA 0.582 4.702 4.120 0.000 0.000 0.282 7 V C -1.136 174.923 176.094 -0.058 0.000 1.445 7 V CA -0.771 61.438 62.300 -0.152 0.000 0.953 7 V CB 1.772 33.499 31.823 -0.160 0.000 1.140 7 V HN 0.988 nan 8.190 nan 0.000 0.440 8 K N 4.053 124.416 120.400 -0.061 0.000 2.402 8 K HA 0.325 4.645 4.320 0.000 0.000 0.285 8 K C 0.794 177.379 176.600 -0.026 0.000 1.054 8 K CA 0.679 56.941 56.287 -0.041 0.000 1.001 8 K CB 1.390 33.862 32.500 -0.048 0.000 0.946 8 K HN 1.045 nan 8.250 nan 0.000 0.473 9 V N 1.932 121.838 119.914 -0.012 0.000 3.307 9 V HA 0.381 4.501 4.120 0.000 0.000 0.253 9 V C 0.543 176.631 176.094 -0.011 0.000 1.149 9 V CA 1.169 63.467 62.300 -0.003 0.000 1.112 9 V CB -0.478 31.351 31.823 0.011 0.000 0.777 9 V HN 0.979 nan 8.190 nan 0.000 0.464 10 G N 0.560 109.349 108.800 -0.018 0.000 2.340 10 G HA2 0.286 4.246 3.960 0.000 0.000 0.527 10 G HA3 0.286 4.246 3.960 0.000 0.000 0.527 10 G C -1.041 173.844 174.900 -0.026 0.000 1.381 10 G CA -0.397 44.690 45.100 -0.022 0.000 1.001 10 G HN 1.235 nan 8.290 nan 0.000 0.626 11 M N -0.648 118.933 119.600 -0.031 0.000 2.619 11 M HA 0.946 5.426 4.480 0.000 0.000 0.297 11 M C -0.197 176.077 176.300 -0.043 0.000 1.229 11 M CA -0.354 54.924 55.300 -0.037 0.000 0.860 11 M CB 2.555 35.130 32.600 -0.041 0.000 1.741 11 M HN 1.746 nan 8.290 nan 0.000 0.462 12 T N -0.748 113.774 114.554 -0.053 0.000 2.769 12 T HA 0.654 5.004 4.350 0.000 0.000 0.306 12 T C -1.372 173.270 174.700 -0.096 0.000 1.400 12 T CA -1.146 60.913 62.100 -0.068 0.000 1.007 12 T CB 1.886 70.717 68.868 -0.062 0.000 1.392 12 T HN 1.128 nan 8.240 nan 0.000 0.500 13 R N 1.501 121.919 120.500 -0.138 0.000 2.598 13 R HA 0.886 5.226 4.340 0.000 0.000 0.279 13 R C 0.119 176.250 176.300 -0.283 0.000 0.984 13 R CA -0.974 55.006 56.100 -0.201 0.000 0.999 13 R CB 1.127 31.285 30.300 -0.237 0.000 1.114 13 R HN 0.911 nan 8.270 nan 0.000 0.493 14 I N -1.929 118.456 120.570 -0.309 0.000 3.322 14 I HA 0.628 4.798 4.170 0.000 0.000 0.313 14 I C -1.475 174.394 176.117 -0.413 0.000 1.129 14 I CA -1.504 59.609 61.300 -0.312 0.000 0.963 14 I CB 2.088 40.022 38.000 -0.110 0.000 1.273 14 I HN 0.469 nan 8.210 nan 0.000 0.473 15 F N 1.165 121.114 119.950 -0.001 0.000 2.492 15 F HA 0.744 5.271 4.527 0.000 0.000 0.327 15 F C 0.059 175.859 175.800 -0.001 0.000 1.079 15 F CA -0.540 57.459 58.000 -0.001 0.000 0.967 15 F CB 1.744 40.744 39.000 -0.000 0.000 1.169 15 F HN 0.436 nan 8.300 nan 0.000 0.472 16 R N 1.812 122.440 120.500 0.214 0.000 2.548 16 R HA 0.292 4.632 4.340 0.000 0.000 0.280 16 R C -0.400 175.953 176.300 0.088 0.000 1.061 16 R CA -0.268 55.900 56.100 0.114 0.000 0.915 16 R CB 1.415 31.756 30.300 0.067 0.000 1.210 16 R HN 0.781 nan 8.270 nan 0.000 0.442 17 D N 1.229 121.663 120.400 0.058 0.000 4.542 17 D HA -0.266 4.374 4.640 0.000 0.000 0.206 17 D C -0.693 175.626 176.300 0.031 0.000 0.668 17 D CA 2.340 56.361 54.000 0.036 0.000 1.597 17 D CB -0.498 40.321 40.800 0.033 0.000 0.989 17 D HN 0.673 nan 8.370 nan 0.000 0.426 18 D N -0.089 120.337 120.400 0.042 0.000 3.118 18 D HA 0.353 4.993 4.640 0.000 0.000 0.259 18 D C -1.097 175.242 176.300 0.065 0.000 1.292 18 D CA -0.026 53.990 54.000 0.026 0.000 0.784 18 D CB 0.139 40.939 40.800 -0.000 0.000 1.413 18 D HN 0.580 nan 8.370 nan 0.000 0.583 19 R N -0.667 119.923 120.500 0.151 0.000 3.964 19 R HA 0.624 4.964 4.340 0.000 0.000 0.244 19 R C -1.390 175.089 176.300 0.298 0.000 1.004 19 R CA -0.984 55.231 56.100 0.193 0.000 1.148 19 R CB -0.068 30.292 30.300 0.099 0.000 1.234 19 R HN 0.002 nan 8.270 nan 0.000 0.567 20 A N 2.235 125.240 122.820 0.308 0.000 2.477 20 A HA 0.490 4.810 4.320 0.000 0.000 0.246 20 A C 0.416 177.972 177.584 -0.048 0.000 1.078 20 A CA -0.037 51.994 52.037 -0.010 0.000 0.770 20 A CB 0.436 19.363 19.000 -0.121 0.000 1.011 20 A HN 1.011 nan 8.150 nan 0.000 0.494 21 V N 0.960 120.801 119.914 -0.120 0.000 2.483 21 V HA 0.618 4.738 4.120 0.000 0.000 0.297 21 V C -2.760 173.271 176.094 -0.105 0.000 1.027 21 V CA -2.393 59.863 62.300 -0.074 0.000 0.855 21 V CB 1.670 33.468 31.823 -0.041 0.000 0.995 21 V HN 0.764 nan 8.190 nan 0.000 0.424 22 P HA 0.322 nan 4.420 nan 0.000 0.276 22 P C -0.418 176.842 177.300 -0.067 0.000 1.243 22 P CA 0.124 63.176 63.100 -0.080 0.000 0.768 22 P CB 1.579 33.243 31.700 -0.060 0.000 0.856 23 V N 0.449 120.321 119.914 -0.070 0.000 2.735 23 V HA 0.699 4.819 4.120 0.000 0.000 0.310 23 V C -0.332 175.732 176.094 -0.051 0.000 1.061 23 V CA -0.696 61.570 62.300 -0.057 0.000 0.913 23 V CB 1.811 33.602 31.823 -0.054 0.000 1.005 23 V HN 0.515 nan 8.190 nan 0.000 0.428 24 T N 3.280 117.807 114.554 -0.046 0.000 2.794 24 T HA 0.627 4.977 4.350 0.000 0.000 0.280 24 T C -0.524 174.155 174.700 -0.034 0.000 0.987 24 T CA -0.285 61.791 62.100 -0.041 0.000 0.993 24 T CB 1.142 69.984 68.868 -0.043 0.000 0.939 24 T HN 0.835 nan 8.240 nan 0.000 0.449 25 V N 7.304 127.202 119.914 -0.026 0.000 2.498 25 V HA 0.474 4.594 4.120 0.000 0.000 0.279 25 V C 0.232 176.322 176.094 -0.007 0.000 1.048 25 V CA -0.457 61.835 62.300 -0.013 0.000 0.967 25 V CB 0.841 32.659 31.823 -0.008 0.000 0.988 25 V HN 0.773 nan 8.190 nan 0.000 0.473 26 I N 4.923 125.496 120.570 0.005 0.000 2.646 26 I HA 0.414 4.584 4.170 0.000 0.000 0.299 26 I C -0.856 175.294 176.117 0.056 0.000 1.036 26 I CA -0.935 60.375 61.300 0.017 0.000 1.074 26 I CB 2.161 40.167 38.000 0.009 0.000 1.258 26 I HN 0.378 nan 8.210 nan 0.000 0.430 27 L N 5.142 126.417 121.223 0.087 0.000 2.257 27 L HA 0.549 4.889 4.340 0.000 0.000 0.290 27 L C 0.272 177.294 176.870 0.254 0.000 1.044 27 L CA 0.025 54.956 54.840 0.153 0.000 0.810 27 L CB 1.144 43.312 42.059 0.181 0.000 1.193 27 L HN 0.703 nan 8.230 nan 0.000 0.425 28 A N 4.864 127.814 122.820 0.216 0.000 3.290 28 A HA 0.604 4.924 4.320 0.000 0.000 0.297 28 A C 0.765 178.442 177.584 0.155 0.000 1.285 28 A CA -0.066 52.126 52.037 0.259 0.000 1.060 28 A CB -0.975 18.146 19.000 0.200 0.000 1.114 28 A HN 0.825 nan 8.150 nan 0.000 0.601 29 G N 1.217 110.072 108.800 0.090 0.000 2.568 29 G HA2 0.334 4.294 3.960 0.000 0.000 0.231 29 G HA3 0.334 4.294 3.960 0.000 0.000 0.231 29 G C -2.628 172.053 174.900 -0.365 0.000 1.261 29 G CA -0.599 44.300 45.100 -0.336 0.000 0.855 29 G HN 0.360 nan 8.290 nan 0.000 0.576 30 P HA 0.145 nan 4.420 nan 0.000 0.263 30 P C -0.381 176.785 177.300 -0.224 0.000 1.195 30 P CA 0.009 62.999 63.100 -0.183 0.000 0.762 30 P CB 0.531 32.148 31.700 -0.138 0.000 0.799 31 C N 7.194 126.426 119.300 -0.114 0.000 2.250 31 C HA 0.293 4.753 4.460 0.000 0.000 0.319 31 C C -2.182 172.777 174.990 -0.052 0.000 1.124 31 C CA -1.810 57.169 59.018 -0.066 0.000 1.527 31 C CB 0.290 28.055 27.740 0.042 0.000 2.001 31 C HN 0.484 nan 8.230 nan 0.000 0.435 32 P HA -0.026 nan 4.420 nan 0.000 0.264 32 P C 0.356 177.604 177.300 -0.087 0.000 1.229 32 P CA 0.419 63.480 63.100 -0.065 0.000 0.780 32 P CB 0.429 32.100 31.700 -0.048 0.000 0.808 33 V N 6.218 126.052 119.914 -0.133 0.000 2.358 33 V HA -0.069 4.051 4.120 0.000 0.000 0.234 33 V C 1.420 177.313 176.094 -0.335 0.000 1.239 33 V CA 0.717 62.889 62.300 -0.214 0.000 1.343 33 V CB -0.722 30.944 31.823 -0.261 0.000 1.377 33 V HN 0.398 nan 8.190 nan 0.000 0.487 34 V N 5.382 125.165 119.914 -0.218 0.000 3.186 34 V HA 0.036 4.156 4.120 0.000 0.000 0.270 34 V C 0.667 176.587 176.094 -0.289 0.000 1.149 34 V CA 2.023 64.214 62.300 -0.182 0.000 1.160 34 V CB -0.792 31.012 31.823 -0.031 0.000 0.758 34 V HN 1.019 nan 8.190 nan 0.000 0.516 35 Q N -0.273 119.254 119.800 -0.454 0.000 2.766 35 Q HA 0.309 4.649 4.340 0.000 0.000 0.240 35 Q C -1.312 174.530 176.000 -0.263 0.000 0.993 35 Q CA -0.602 54.995 55.803 -0.342 0.000 1.006 35 Q CB 1.057 29.798 28.738 0.005 0.000 1.804 35 Q HN 0.498 nan 8.270 nan 0.000 0.464 36 R N 1.919 122.314 120.500 -0.174 0.000 2.589 36 R HA 0.567 4.907 4.340 0.000 0.000 0.293 36 R C -0.743 175.506 176.300 -0.085 0.000 0.963 36 R CA -0.807 55.214 56.100 -0.132 0.000 0.905 36 R CB 1.360 31.590 30.300 -0.116 0.000 1.144 36 R HN 0.323 nan 8.270 nan 0.000 0.459 37 R N 1.960 122.353 120.500 -0.178 0.000 2.247 37 R HA 0.177 4.517 4.340 0.000 0.000 0.329 37 R C -0.060 176.055 176.300 -0.308 0.000 1.014 37 R CA -0.389 55.532 56.100 -0.300 0.000 0.907 37 R CB 1.196 31.113 30.300 -0.638 0.000 1.146 37 R HN 0.792 nan 8.270 nan 0.000 0.499 38 T N -0.702 113.748 114.554 -0.173 0.000 2.754 38 T HA 0.294 4.644 4.350 0.000 0.000 0.286 38 T C -1.533 173.095 174.700 -0.121 0.000 0.997 38 T CA -1.280 60.749 62.100 -0.118 0.000 0.982 38 T CB 1.440 70.278 68.868 -0.049 0.000 1.027 38 T HN 0.270 nan 8.240 nan 0.000 0.529 39 P HA 0.241 nan 4.420 nan 0.000 0.261 39 P C 0.532 177.838 177.300 0.010 0.000 1.268 39 P CA 0.181 63.275 63.100 -0.010 0.000 0.833 39 P CB 0.301 32.005 31.700 0.006 0.000 1.231 40 E N 0.939 121.137 120.200 -0.002 0.000 2.166 40 E HA -0.027 4.323 4.350 0.000 0.000 0.192 40 E C 1.875 178.484 176.600 0.014 0.000 0.967 40 E CA 0.780 57.185 56.400 0.008 0.000 0.840 40 E CB 0.079 29.782 29.700 0.004 0.000 0.795 40 E HN 0.343 nan 8.360 nan 0.000 0.470 41 K N -0.501 119.905 120.400 0.010 0.000 2.380 41 K HA 0.142 4.462 4.320 0.000 0.000 0.198 41 K C 0.611 177.232 176.600 0.036 0.000 1.070 41 K CA 0.361 56.660 56.287 0.021 0.000 1.040 41 K CB 0.743 33.255 32.500 0.020 0.000 0.903 41 K HN -0.121 nan 8.250 nan 0.000 0.549 42 D N 0.480 120.896 120.400 0.026 0.000 2.469 42 D HA 0.092 4.732 4.640 0.000 0.000 0.240 42 D C 0.844 177.271 176.300 0.212 0.000 1.087 42 D CA 1.057 55.111 54.000 0.091 0.000 0.876 42 D CB 1.272 42.036 40.800 -0.060 0.000 1.160 42 D HN 0.397 nan 8.370 nan 0.000 0.497 43 G N 1.434 110.308 108.800 0.123 0.000 2.141 43 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 43 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 43 G C 0.555 175.618 174.900 0.271 0.000 0.982 43 G CA 0.950 46.153 45.100 0.171 0.000 0.662 43 G HN 0.461 nan 8.290 nan 0.000 0.527 44 Y N -3.396 116.916 120.300 0.021 0.000 2.532 44 Y HA 0.465 5.015 4.550 0.000 0.000 0.282 44 Y C 0.659 176.576 175.900 0.027 0.000 1.013 44 Y CA 0.277 58.391 58.100 0.023 0.000 1.159 44 Y CB -0.217 38.258 38.460 0.023 0.000 1.393 44 Y HN 0.747 nan 8.280 nan 0.000 0.580 45 T N 1.588 115.978 114.554 -0.273 0.000 0.957 45 T HA 0.310 4.660 4.350 0.000 0.000 0.730 45 T C -0.477 174.149 174.700 -0.124 0.000 0.983 45 T CA 0.812 62.810 62.100 -0.171 0.000 3.858 45 T CB -1.531 67.321 68.868 -0.026 0.000 2.186 45 T HN 1.632 nan 8.240 nan 0.000 0.390 46 A N 2.560 125.273 122.820 -0.178 0.000 2.586 46 A HA 0.740 5.060 4.320 0.000 0.000 0.298 46 A C -0.931 176.611 177.584 -0.069 0.000 1.013 46 A CA -0.175 51.843 52.037 -0.031 0.000 0.707 46 A CB 1.320 20.383 19.000 0.105 0.000 1.276 46 A HN 1.628 nan 8.150 nan 0.000 0.414 47 V N 1.490 121.400 119.914 -0.007 0.000 2.630 47 V HA 0.789 4.909 4.120 0.000 0.000 0.305 47 V C -0.087 176.004 176.094 -0.005 0.000 1.046 47 V CA -0.247 62.012 62.300 -0.068 0.000 0.934 47 V CB 1.589 33.313 31.823 -0.165 0.000 1.003 47 V HN 1.113 nan 8.190 nan 0.000 0.451 48 Q N 5.651 125.423 119.800 -0.047 0.000 2.333 48 Q HA 0.731 5.071 4.340 0.000 0.000 0.267 48 Q C -1.876 174.104 176.000 -0.034 0.000 1.012 48 Q CA -0.791 55.008 55.803 -0.007 0.000 0.824 48 Q CB 1.746 30.482 28.738 -0.003 0.000 1.290 48 Q HN 0.811 nan 8.270 nan 0.000 0.449 49 L N 1.234 122.467 121.223 0.016 0.000 2.470 49 L HA 0.790 5.130 4.340 0.000 0.000 0.268 49 L C 0.172 177.078 176.870 0.060 0.000 0.964 49 L CA -1.185 53.661 54.840 0.011 0.000 0.839 49 L CB 1.604 43.677 42.059 0.023 0.000 1.276 49 L HN 0.627 nan 8.230 nan 0.000 0.403 50 G N 0.360 109.186 108.800 0.044 0.000 2.606 50 G HA2 0.381 4.341 3.960 0.000 0.000 0.252 50 G HA3 0.381 4.341 3.960 0.000 0.000 0.252 50 G C -0.685 174.294 174.900 0.132 0.000 1.206 50 G CA 0.012 45.162 45.100 0.083 0.000 0.861 50 G HN 0.663 nan 8.290 nan 0.000 0.561 51 F N 0.299 120.257 119.950 0.013 0.000 2.060 51 F HA 0.465 4.992 4.527 0.000 0.000 0.218 51 F C 0.673 176.481 175.800 0.013 0.000 1.186 51 F CA -0.620 57.389 58.000 0.015 0.000 1.281 51 F CB -0.383 38.629 39.000 0.019 0.000 1.741 51 F HN 0.281 nan 8.300 nan 0.000 0.359 52 L N 3.936 125.551 121.223 0.653 0.000 2.780 52 L HA 0.073 4.413 4.340 0.000 0.000 0.275 52 L C -1.840 175.101 176.870 0.118 0.000 1.153 52 L CA -1.007 54.058 54.840 0.375 0.000 0.993 52 L CB -0.749 41.503 42.059 0.321 0.000 1.319 52 L HN 0.179 nan 8.230 nan 0.000 0.479 53 P HA -0.267 nan 4.420 nan 0.000 0.245 53 P C -0.082 177.228 177.300 0.017 0.000 1.163 53 P CA 1.344 64.442 63.100 -0.003 0.000 1.148 53 P CB -0.050 31.646 31.700 -0.006 0.000 0.639 54 Q N 0.373 120.181 119.800 0.013 0.000 3.429 54 Q HA -0.051 4.289 4.340 0.000 0.000 0.195 54 Q C -0.437 175.577 176.000 0.023 0.000 1.219 54 Q CA 0.475 56.288 55.803 0.016 0.000 1.349 54 Q CB -0.259 28.487 28.738 0.012 0.000 1.461 54 Q HN 0.420 nan 8.270 nan 0.000 0.734 55 N N -1.222 117.490 118.700 0.020 0.000 6.971 55 N HA 0.043 4.783 4.740 0.000 0.000 0.105 55 N C -2.962 172.558 175.510 0.017 0.000 0.941 55 N CA -0.668 52.395 53.050 0.021 0.000 1.212 55 N CB 0.771 39.272 38.487 0.025 0.000 1.350 55 N HN 0.386 nan 8.380 nan 0.000 1.277 56 P HA -0.010 nan 4.420 nan 0.000 0.248 56 P C -0.020 177.288 177.300 0.013 0.000 1.550 56 P CA 0.430 63.538 63.100 0.012 0.000 1.252 56 P CB -0.116 31.590 31.700 0.011 0.000 1.869 57 K N 1.824 122.232 120.400 0.014 0.000 2.884 57 K HA -0.252 4.068 4.320 0.000 0.000 0.247 57 K C 0.193 176.802 176.600 0.015 0.000 0.951 57 K CA 0.783 57.078 56.287 0.014 0.000 0.706 57 K CB -1.452 31.055 32.500 0.012 0.000 1.240 57 K HN 0.342 nan 8.250 nan 0.000 0.484 58 R N -0.442 120.068 120.500 0.015 0.000 3.441 58 R HA 0.048 4.388 4.340 0.000 0.000 0.225 58 R C 1.624 177.934 176.300 0.017 0.000 1.756 58 R CA 0.393 56.502 56.100 0.015 0.000 1.504 58 R CB 0.034 30.343 30.300 0.015 0.000 1.183 58 R HN 0.189 nan 8.270 nan 0.000 0.567 59 V N 1.262 121.187 119.914 0.018 0.000 2.283 59 V HA -0.212 3.908 4.120 0.000 0.000 0.239 59 V C 1.233 177.338 176.094 0.018 0.000 1.035 59 V CA 2.528 64.840 62.300 0.020 0.000 1.018 59 V CB -0.159 31.678 31.823 0.023 0.000 0.658 59 V HN 0.833 nan 8.190 nan 0.000 0.459 60 N N -0.059 118.651 118.700 0.016 0.000 1.631 60 N HA -0.355 4.385 4.740 0.000 0.000 0.211 60 N C 1.218 176.736 175.510 0.013 0.000 1.018 60 N CA 2.478 55.536 53.050 0.013 0.000 4.261 60 N CB -1.357 37.137 38.487 0.012 0.000 0.669 60 N HN 0.537 nan 8.380 nan 0.000 0.246 61 R N -0.418 120.091 120.500 0.015 0.000 2.688 61 R HA 0.310 4.650 4.340 0.000 0.000 0.236 61 R C -1.798 174.512 176.300 0.017 0.000 0.981 61 R CA 0.404 56.512 56.100 0.013 0.000 1.139 61 R CB 0.357 30.662 30.300 0.009 0.000 1.677 61 R HN 0.415 nan 8.270 nan 0.000 0.554 62 P HA 0.029 nan 4.420 nan 0.000 0.255 62 P C 0.822 178.144 177.300 0.036 0.000 1.427 62 P CA 0.144 63.260 63.100 0.027 0.000 0.863 62 P CB 0.161 31.877 31.700 0.028 0.000 1.444 63 L N 0.273 121.515 121.223 0.032 0.000 2.450 63 L HA -0.098 4.242 4.340 0.000 0.000 0.225 63 L C 1.403 178.304 176.870 0.052 0.000 1.145 63 L CA 0.659 55.521 54.840 0.036 0.000 0.801 63 L CB -0.470 41.606 42.059 0.029 0.000 0.924 63 L HN 0.034 nan 8.230 nan 0.000 0.447 64 K N 1.597 122.030 120.400 0.056 0.000 2.149 64 K HA -0.169 4.151 4.320 0.000 0.000 0.244 64 K C 0.678 177.354 176.600 0.127 0.000 1.369 64 K CA 0.790 57.129 56.287 0.087 0.000 1.368 64 K CB -0.633 31.908 32.500 0.068 0.000 0.757 64 K HN 0.293 nan 8.250 nan 0.000 0.494 65 G N 2.245 111.113 108.800 0.113 0.000 3.233 65 G HA2 -0.118 3.842 3.960 0.000 0.000 0.227 65 G HA3 -0.118 3.842 3.960 0.000 0.000 0.227 65 G C 0.878 175.850 174.900 0.120 0.000 1.175 65 G CA -0.052 45.109 45.100 0.103 0.000 0.781 65 G HN 0.886 nan 8.290 nan 0.000 0.542 66 H N -0.251 118.840 119.070 0.035 0.000 2.523 66 H HA -0.078 4.478 4.556 0.000 0.000 0.296 66 H C -0.370 174.899 175.328 -0.098 0.000 1.106 66 H CA 0.963 56.994 56.048 -0.029 0.000 1.230 66 H CB -0.177 29.584 29.762 -0.001 0.000 1.359 66 H HN 0.255 nan 8.280 nan 0.000 0.552 67 F N -1.296 118.667 119.950 0.021 0.000 2.529 67 F HA 0.472 4.999 4.527 0.000 0.000 0.320 67 F C 1.109 176.892 175.800 -0.028 0.000 1.118 67 F CA -0.340 57.639 58.000 -0.034 0.000 0.915 67 F CB 1.029 40.035 39.000 0.010 0.000 1.161 67 F HN 0.167 nan 8.300 nan 0.000 0.445 68 A N 4.343 127.270 122.820 0.178 0.000 2.831 68 A HA -0.338 3.982 4.320 0.000 0.000 0.235 68 A C 1.535 179.168 177.584 0.082 0.000 1.043 68 A CA 2.166 54.261 52.037 0.096 0.000 1.093 68 A CB -1.017 18.040 19.000 0.094 0.000 0.585 68 A HN 0.811 nan 8.150 nan 0.000 0.469 69 K N 0.839 121.279 120.400 0.066 0.000 3.007 69 K HA 0.142 4.462 4.320 0.000 0.000 0.240 69 K C 1.088 177.711 176.600 0.038 0.000 0.807 69 K CA 0.346 56.653 56.287 0.034 0.000 0.993 69 K CB -0.909 31.597 32.500 0.009 0.000 0.856 69 K HN 0.586 nan 8.250 nan 0.000 0.449 70 A N 1.551 124.410 122.820 0.065 0.000 2.276 70 A HA -0.030 4.290 4.320 0.000 0.000 0.205 70 A C 1.389 178.997 177.584 0.040 0.000 1.234 70 A CA 0.411 52.489 52.037 0.067 0.000 0.797 70 A CB -0.755 18.301 19.000 0.093 0.000 0.769 70 A HN 0.466 nan 8.150 nan 0.000 0.491 71 G N 0.043 108.858 108.800 0.025 0.000 2.515 71 G HA2 0.212 4.172 3.960 0.000 0.000 0.293 71 G HA3 0.212 4.172 3.960 0.000 0.000 0.293 71 G C 0.401 175.310 174.900 0.015 0.000 0.686 71 G CA 0.582 45.691 45.100 0.014 0.000 1.463 71 G HN 1.021 nan 8.290 nan 0.000 0.310 72 V N 1.001 120.928 119.914 0.021 0.000 5.195 72 V HA -0.216 3.904 4.120 0.000 0.000 0.361 72 V C 0.915 177.024 176.094 0.026 0.000 0.690 72 V CA 1.199 63.513 62.300 0.023 0.000 1.388 72 V CB -1.083 30.751 31.823 0.018 0.000 1.652 72 V HN 1.008 nan 8.190 nan 0.000 0.461 73 E N 6.457 126.678 120.200 0.034 0.000 2.765 73 E HA 0.078 4.428 4.350 0.000 0.000 0.256 73 E C -1.912 174.714 176.600 0.042 0.000 0.935 73 E CA -0.589 55.834 56.400 0.039 0.000 0.954 73 E CB 0.201 29.927 29.700 0.044 0.000 0.908 73 E HN 0.502 nan 8.360 nan 0.000 0.500 74 P HA -0.161 nan 4.420 nan 0.000 0.263 74 P C 0.651 177.999 177.300 0.079 0.000 1.175 74 P CA 0.060 63.205 63.100 0.076 0.000 0.761 74 P CB 0.588 32.357 31.700 0.114 0.000 0.794 75 V N 4.521 124.483 119.914 0.079 0.000 2.217 75 V HA -0.271 3.849 4.120 0.000 0.000 0.248 75 V C 1.583 177.713 176.094 0.061 0.000 1.050 75 V CA 1.867 64.204 62.300 0.063 0.000 1.007 75 V CB -0.796 31.064 31.823 0.061 0.000 0.639 75 V HN 0.545 nan 8.190 nan 0.000 0.452 76 R N 0.455 121.001 120.500 0.076 0.000 4.739 76 R HA 0.140 4.480 4.340 0.000 0.000 0.203 76 R C 0.393 176.730 176.300 0.061 0.000 2.125 76 R CA -0.084 56.040 56.100 0.040 0.000 1.743 76 R CB -1.194 29.096 30.300 -0.017 0.000 1.271 76 R HN 0.345 nan 8.270 nan 0.000 0.746 77 I N -1.180 119.430 120.570 0.067 0.000 3.898 77 I HA -0.400 3.770 4.170 0.000 0.000 0.135 77 I C 0.282 176.454 176.117 0.092 0.000 1.111 77 I CA 1.200 62.541 61.300 0.068 0.000 0.610 77 I CB -1.500 36.526 38.000 0.044 0.000 1.333 77 I HN 0.087 nan 8.210 nan 0.000 0.791 78 L N -0.305 120.961 121.223 0.072 0.000 2.341 78 L HA 0.905 5.245 4.340 0.000 0.000 0.267 78 L C -0.352 176.556 176.870 0.063 0.000 1.009 78 L CA -0.759 54.127 54.840 0.077 0.000 0.819 78 L CB 1.515 43.609 42.059 0.058 0.000 1.323 78 L HN 0.486 nan 8.230 nan 0.000 0.425 79 R N -0.398 120.144 120.500 0.071 0.000 2.771 79 R HA 0.588 4.928 4.340 0.000 0.000 0.274 79 R C -1.077 175.270 176.300 0.079 0.000 0.987 79 R CA -0.692 55.447 56.100 0.065 0.000 0.908 79 R CB 1.801 32.134 30.300 0.055 0.000 1.213 79 R HN 0.750 nan 8.270 nan 0.000 0.468 80 E N 1.889 122.142 120.200 0.088 0.000 2.313 80 E HA 0.213 4.563 4.350 0.000 0.000 0.272 80 E C 0.422 177.097 176.600 0.126 0.000 1.038 80 E CA -0.356 56.111 56.400 0.112 0.000 0.863 80 E CB 0.954 30.747 29.700 0.154 0.000 1.060 80 E HN 0.343 nan 8.360 nan 0.000 0.402 81 I N 1.534 122.197 120.570 0.156 0.000 3.941 81 I HA 0.087 4.257 4.170 0.000 0.000 0.321 81 I C 0.309 176.532 176.117 0.177 0.000 1.284 81 I CA -0.024 61.384 61.300 0.180 0.000 1.226 81 I CB -0.595 37.583 38.000 0.296 0.000 1.045 81 I HN 0.586 nan 8.210 nan 0.000 0.420 82 R N 2.575 123.189 120.500 0.189 0.000 1.168 82 R HA -0.243 4.097 4.340 0.000 0.000 0.418 82 R C -0.390 176.018 176.300 0.179 0.000 1.353 82 R CA 0.532 56.745 56.100 0.190 0.000 1.272 82 R CB -1.186 29.210 30.300 0.159 0.000 3.598 82 R HN 0.422 nan 8.270 nan 0.000 0.493 83 D N 1.185 121.679 120.400 0.156 0.000 2.702 83 D HA -0.276 4.364 4.640 0.000 0.000 0.233 83 D C -0.309 176.120 176.300 0.215 0.000 1.164 83 D CA 2.145 56.227 54.000 0.138 0.000 0.638 83 D CB -1.161 39.705 40.800 0.110 0.000 1.041 83 D HN 0.388 nan 8.370 nan 0.000 0.422 84 F N 0.588 120.540 119.950 0.003 0.000 2.612 84 F HA 0.301 4.828 4.527 0.000 0.000 0.332 84 F C -0.626 175.157 175.800 -0.029 0.000 1.167 84 F CA -1.047 56.947 58.000 -0.009 0.000 0.970 84 F CB 1.177 40.175 39.000 -0.003 0.000 1.234 84 F HN -0.293 nan 8.300 nan 0.000 0.453 85 N N 8.364 126.936 118.700 -0.214 0.000 2.706 85 N HA 0.296 5.036 4.740 0.000 0.000 0.240 85 N C -2.585 172.619 175.510 -0.510 0.000 1.039 85 N CA -1.448 51.391 53.050 -0.353 0.000 0.888 85 N CB 1.334 39.737 38.487 -0.139 0.000 1.128 85 N HN 0.398 nan 8.380 nan 0.000 0.512 86 P HA 0.072 nan 4.420 nan 0.000 0.271 86 P C 0.426 177.562 177.300 -0.273 0.000 1.244 86 P CA 0.006 62.746 63.100 -0.600 0.000 0.793 86 P CB 0.956 32.290 31.700 -0.609 0.000 0.984 87 E N 0.121 120.223 120.200 -0.164 0.000 2.333 87 E HA -0.035 4.315 4.350 0.000 0.000 0.200 87 E C 1.351 177.891 176.600 -0.100 0.000 1.010 87 E CA 1.452 57.794 56.400 -0.097 0.000 0.841 87 E CB -0.929 28.735 29.700 -0.061 0.000 0.757 87 E HN 0.795 nan 8.360 nan 0.000 0.508 88 G N -0.501 108.218 108.800 -0.135 0.000 2.205 88 G HA2 -0.186 3.774 3.960 0.000 0.000 0.180 88 G HA3 -0.186 3.774 3.960 0.000 0.000 0.180 88 G C -0.551 174.290 174.900 -0.098 0.000 1.004 88 G CA -0.167 44.865 45.100 -0.114 0.000 0.670 88 G HN 0.288 nan 8.290 nan 0.000 0.496 89 D N 0.691 121.035 120.400 -0.093 0.000 2.470 89 D HA 0.512 5.152 4.640 0.000 0.000 0.233 89 D C 0.082 176.339 176.300 -0.070 0.000 1.372 89 D CA 0.750 54.707 54.000 -0.073 0.000 0.994 89 D CB 0.830 41.603 40.800 -0.045 0.000 1.377 89 D HN 0.511 nan 8.370 nan 0.000 0.586 90 T N 0.862 115.369 114.554 -0.078 0.000 1.090 90 T HA -0.125 4.225 4.350 0.000 0.000 0.709 90 T C 0.361 175.028 174.700 -0.054 0.000 0.980 90 T CA 0.216 62.276 62.100 -0.066 0.000 3.755 90 T CB -0.919 67.915 68.868 -0.057 0.000 2.125 90 T HN 0.210 nan 8.240 nan 0.000 0.375 91 V N 4.595 124.485 119.914 -0.040 0.000 2.637 91 V HA 0.418 4.538 4.120 0.000 0.000 0.296 91 V C 1.558 177.644 176.094 -0.013 0.000 1.046 91 V CA 0.282 62.577 62.300 -0.009 0.000 1.066 91 V CB 1.007 32.864 31.823 0.056 0.000 0.968 91 V HN 1.119 nan 8.190 nan 0.000 0.483 92 T N 1.988 116.531 114.554 -0.017 0.000 2.960 92 T HA 0.411 4.761 4.350 0.000 0.000 0.279 92 T C 0.849 175.548 174.700 -0.001 0.000 1.171 92 T CA -0.054 62.037 62.100 -0.015 0.000 0.952 92 T CB 1.008 69.865 68.868 -0.018 0.000 2.127 92 T HN 0.172 nan 8.240 nan 0.000 0.573 93 V N 0.164 120.087 119.914 0.014 0.000 3.523 93 V HA 0.169 4.289 4.120 0.000 0.000 0.255 93 V C 2.512 178.619 176.094 0.021 0.000 1.226 93 V CA 0.504 62.837 62.300 0.055 0.000 1.092 93 V CB -0.690 31.186 31.823 0.088 0.000 0.817 93 V HN 0.738 nan 8.190 nan 0.000 0.458 94 E N 1.140 121.339 120.200 -0.002 0.000 2.301 94 E HA -0.242 4.108 4.350 0.000 0.000 0.202 94 E C 1.951 178.518 176.600 -0.054 0.000 1.017 94 E CA 1.359 57.753 56.400 -0.010 0.000 0.831 94 E CB -0.271 29.419 29.700 -0.015 0.000 0.742 94 E HN 0.500 nan 8.360 nan 0.000 0.491 95 I N -0.338 120.141 120.570 -0.152 0.000 2.185 95 I HA -0.242 3.928 4.170 0.000 0.000 0.246 95 I C 0.652 176.527 176.117 -0.404 0.000 1.088 95 I CA 1.222 62.307 61.300 -0.357 0.000 1.347 95 I CB -1.369 36.234 38.000 -0.661 0.000 1.041 95 I HN -0.069 nan 8.210 nan 0.000 0.415 96 F N 1.737 121.692 119.950 0.007 0.000 2.420 96 F HA 0.508 5.035 4.527 0.000 0.000 0.342 96 F C 0.628 176.430 175.800 0.003 0.000 1.113 96 F CA -0.879 57.120 58.000 -0.002 0.000 1.059 96 F CB 0.929 39.925 39.000 -0.006 0.000 1.128 96 F HN -0.178 nan 8.300 nan 0.000 0.475 97 K N 3.538 124.059 120.400 0.202 0.000 2.207 97 K HA 0.478 4.798 4.320 0.000 0.000 0.255 97 K C -2.699 173.955 176.600 0.090 0.000 0.941 97 K CA -2.058 54.295 56.287 0.111 0.000 0.825 97 K CB 1.545 34.089 32.500 0.073 0.000 1.119 97 K HN 0.218 nan 8.250 nan 0.000 0.430 98 P HA -0.152 nan 4.420 nan 0.000 0.263 98 P C 0.616 177.933 177.300 0.029 0.000 1.168 98 P CA 1.372 64.494 63.100 0.036 0.000 0.759 98 P CB 0.370 32.087 31.700 0.030 0.000 0.782 99 G N 1.310 110.119 108.800 0.014 0.000 2.213 99 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 99 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 99 G C 0.126 175.031 174.900 0.008 0.000 0.991 99 G CA -0.311 44.795 45.100 0.010 0.000 0.629 99 G HN 0.552 nan 8.290 nan 0.000 0.517 100 E N 0.646 120.856 120.200 0.016 0.000 2.374 100 E HA 0.508 4.858 4.350 0.000 0.000 0.260 100 E C 0.282 176.858 176.600 -0.041 0.000 1.101 100 E CA -0.381 56.030 56.400 0.017 0.000 0.907 100 E CB 0.543 30.296 29.700 0.089 0.000 1.014 100 E HN 0.129 nan 8.360 nan 0.000 0.427 101 R N 0.995 121.469 120.500 -0.043 0.000 2.514 101 R HA 0.482 4.822 4.340 0.000 0.000 0.301 101 R C -0.487 175.744 176.300 -0.114 0.000 0.962 101 R CA -0.637 55.417 56.100 -0.076 0.000 0.882 101 R CB 1.440 31.714 30.300 -0.043 0.000 1.143 101 R HN 0.436 nan 8.270 nan 0.000 0.452 102 V N -1.722 118.093 119.914 -0.166 0.000 3.159 102 V HA 0.591 4.711 4.120 0.000 0.000 0.308 102 V C -0.946 175.065 176.094 -0.137 0.000 1.190 102 V CA -1.154 61.029 62.300 -0.196 0.000 1.037 102 V CB 2.871 34.441 31.823 -0.422 0.000 1.060 102 V HN 0.517 nan 8.190 nan 0.000 0.437 103 D N 1.011 121.348 120.400 -0.105 0.000 2.185 103 D HA 0.710 5.350 4.640 0.000 0.000 0.247 103 D C -0.778 175.476 176.300 -0.076 0.000 1.027 103 D CA -0.182 53.775 54.000 -0.072 0.000 0.861 103 D CB 2.284 43.059 40.800 -0.042 0.000 1.202 103 D HN 0.568 nan 8.370 nan 0.000 0.453 104 V N 1.387 121.263 119.914 -0.064 0.000 2.531 104 V HA 0.377 4.497 4.120 0.000 0.000 0.301 104 V C 0.145 176.213 176.094 -0.043 0.000 1.034 104 V CA -0.631 61.633 62.300 -0.059 0.000 0.865 104 V CB 2.008 33.789 31.823 -0.070 0.000 0.995 104 V HN 0.493 nan 8.190 nan 0.000 0.424 105 T N 3.400 117.933 114.554 -0.035 0.000 2.829 105 T HA 0.797 5.147 4.350 0.000 0.000 0.282 105 T C 0.304 174.980 174.700 -0.039 0.000 0.990 105 T CA -0.192 61.889 62.100 -0.030 0.000 1.028 105 T CB 1.659 70.515 68.868 -0.020 0.000 0.951 105 T HN 1.097 nan 8.240 nan 0.000 0.460 106 G N 0.860 109.636 108.800 -0.041 0.000 2.682 106 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 106 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 106 G C -0.928 173.944 174.900 -0.047 0.000 1.425 106 G CA -0.885 44.185 45.100 -0.050 0.000 0.807 106 G HN 0.655 nan 8.290 nan 0.000 0.482 107 T N -0.318 114.205 114.554 -0.051 0.000 2.929 107 T HA 0.533 4.883 4.350 0.000 0.000 0.331 107 T C 0.824 175.487 174.700 -0.062 0.000 1.120 107 T CA -0.039 62.032 62.100 -0.049 0.000 0.973 107 T CB 0.579 69.421 68.868 -0.043 0.000 1.036 107 T HN 1.301 nan 8.240 nan 0.000 0.502 108 S N 3.438 119.095 115.700 -0.073 0.000 2.542 108 S HA 0.006 4.476 4.470 0.000 0.000 0.287 108 S C 0.296 174.822 174.600 -0.123 0.000 1.315 108 S CA -0.439 57.698 58.200 -0.105 0.000 1.037 108 S CB -0.004 63.116 63.200 -0.133 0.000 0.822 108 S HN 0.701 nan 8.310 nan 0.000 0.513 109 K N 1.519 121.835 120.400 -0.140 0.000 2.485 109 K HA 0.171 4.491 4.320 0.000 0.000 0.277 109 K C 0.853 177.339 176.600 -0.190 0.000 0.990 109 K CA 0.568 56.770 56.287 -0.141 0.000 0.994 109 K CB 0.012 32.433 32.500 -0.132 0.000 0.906 109 K HN 0.803 nan 8.250 nan 0.000 0.488 110 G N 2.268 110.978 108.800 -0.148 0.000 2.396 110 G HA2 0.019 3.979 3.960 0.000 0.000 0.292 110 G HA3 0.019 3.979 3.960 0.000 0.000 0.292 110 G C 0.493 175.263 174.900 -0.216 0.000 1.106 110 G CA -0.318 44.677 45.100 -0.175 0.000 1.055 110 G HN 0.592 nan 8.290 nan 0.000 0.424 111 R N 1.831 122.144 120.500 -0.312 0.000 2.276 111 R HA 0.246 4.586 4.340 0.000 0.000 0.203 111 R C 1.889 178.083 176.300 -0.177 0.000 1.017 111 R CA 1.128 57.081 56.100 -0.244 0.000 1.010 111 R CB -0.097 30.013 30.300 -0.317 0.000 0.900 111 R HN 0.940 nan 8.270 nan 0.000 0.469 112 G N 0.354 108.972 108.800 -0.303 0.000 2.598 112 G HA2 -0.359 3.601 3.960 0.000 0.000 0.244 112 G HA3 -0.359 3.601 3.960 0.000 0.000 0.244 112 G C -0.428 174.388 174.900 -0.139 0.000 1.302 112 G CA -0.186 44.778 45.100 -0.225 0.000 0.903 112 G HN 0.312 nan 8.290 nan 0.000 0.575 113 F N 2.404 122.281 119.950 -0.122 0.000 2.541 113 F HA 0.505 5.032 4.527 0.000 0.000 0.347 113 F C 1.008 176.764 175.800 -0.074 0.000 1.242 113 F CA -0.023 57.938 58.000 -0.066 0.000 1.123 113 F CB -0.347 38.638 39.000 -0.025 0.000 1.354 113 F HN 0.797 nan 8.300 nan 0.000 0.621 114 A N 4.749 127.715 122.820 0.244 0.000 2.301 114 A HA 0.629 4.949 4.320 0.000 0.000 0.312 114 A C 0.317 177.945 177.584 0.073 0.000 1.182 114 A CA -0.183 51.922 52.037 0.114 0.000 0.826 114 A CB 0.651 19.702 19.000 0.086 0.000 1.134 114 A HN 0.808 nan 8.150 nan 0.000 0.501 115 G N 0.145 108.944 108.800 -0.002 0.000 2.572 115 G HA2 0.444 4.404 3.960 0.000 0.000 0.261 115 G HA3 0.444 4.404 3.960 0.000 0.000 0.261 115 G C 0.253 175.057 174.900 -0.160 0.000 1.197 115 G CA -0.173 44.894 45.100 -0.056 0.000 0.870 115 G HN 1.259 nan 8.290 nan 0.000 0.548 116 V N 3.268 123.071 119.914 -0.185 0.000 2.928 116 V HA 0.278 4.398 4.120 0.000 0.000 0.307 116 V C 0.690 176.644 176.094 -0.232 0.000 1.105 116 V CA 1.130 63.235 62.300 -0.325 0.000 1.223 116 V CB 0.459 31.971 31.823 -0.519 0.000 0.930 116 V HN 1.301 nan 8.190 nan 0.000 0.499 117 M N 5.645 125.138 119.600 -0.177 0.000 3.929 117 M HA -0.141 4.339 4.480 0.000 0.000 0.159 117 M C 0.005 176.265 176.300 -0.067 0.000 1.508 117 M CA 1.487 56.784 55.300 -0.005 0.000 1.059 117 M CB -1.214 31.412 32.600 0.044 0.000 1.337 117 M HN 1.171 nan 8.290 nan 0.000 0.317 118 K N 0.388 120.731 120.400 -0.096 0.000 3.538 118 K HA -0.161 4.159 4.320 0.000 0.000 0.444 118 K C 0.673 177.049 176.600 -0.374 0.000 0.405 118 K CA 0.394 56.618 56.287 -0.105 0.000 1.963 118 K CB -0.936 31.527 32.500 -0.062 0.000 0.483 118 K HN 0.582 nan 8.250 nan 0.000 0.418 119 R N 0.483 120.608 120.500 -0.625 0.000 2.092 119 R HA -0.003 4.337 4.340 0.000 0.000 0.231 119 R C 0.990 176.479 176.300 -1.352 0.000 1.119 119 R CA 2.348 57.627 56.100 -1.368 0.000 0.970 119 R CB -0.182 29.475 30.300 -1.072 0.000 0.864 119 R HN 0.574 nan 8.270 nan 0.000 0.440 120 W N -1.088 119.995 121.300 -0.362 0.000 2.534 120 W HA 0.208 4.868 4.660 -0.000 0.000 0.339 120 W C 0.003 176.562 176.519 0.067 0.000 0.961 120 W CA -0.457 56.777 57.345 -0.184 0.000 1.545 120 W CB 0.543 29.799 29.460 -0.340 0.000 1.104 120 W HN 0.136 nan 8.180 nan 0.000 0.538 121 N N -0.647 118.177 118.700 0.206 0.000 2.782 121 N HA -0.208 4.532 4.740 0.000 0.000 0.251 121 N C -0.234 175.495 175.510 0.364 0.000 1.101 121 N CA 0.834 54.023 53.050 0.231 0.000 0.764 121 N CB -1.926 36.682 38.487 0.202 0.000 1.122 121 N HN -0.062 nan 8.380 nan 0.000 0.561 122 F N 0.171 120.184 119.950 0.104 0.000 2.587 122 F HA 0.275 4.802 4.527 0.000 0.000 0.319 122 F C 1.980 177.813 175.800 0.055 0.000 1.253 122 F CA 0.198 58.246 58.000 0.080 0.000 1.345 122 F CB -0.124 38.928 39.000 0.087 0.000 1.172 122 F HN 0.100 nan 8.300 nan 0.000 0.588 123 A N 0.438 123.384 122.820 0.210 0.000 2.014 123 A HA 0.452 4.772 4.320 0.000 0.000 0.210 123 A C 1.200 178.867 177.584 0.137 0.000 1.188 123 A CA 0.671 52.782 52.037 0.124 0.000 0.731 123 A CB -1.092 17.941 19.000 0.055 0.000 0.858 123 A HN 1.389 nan 8.150 nan 0.000 0.464 124 G N -1.248 107.658 108.800 0.177 0.000 2.953 124 G HA2 0.223 4.183 3.960 0.000 0.000 0.421 124 G HA3 0.223 4.183 3.960 0.000 0.000 0.421 124 G C 0.600 175.576 174.900 0.126 0.000 1.531 124 G CA -0.185 45.015 45.100 0.167 0.000 0.971 124 G HN 1.391 nan 8.290 nan 0.000 0.558 125 G N 0.435 109.313 108.800 0.130 0.000 2.744 125 G HA2 0.546 4.506 3.960 0.000 0.000 0.257 125 G HA3 0.546 4.506 3.960 0.000 0.000 0.257 125 G C -1.625 173.360 174.900 0.142 0.000 1.244 125 G CA 0.132 45.302 45.100 0.117 0.000 0.916 125 G HN 0.825 nan 8.290 nan 0.000 0.564 126 P HA 0.218 nan 4.420 nan 0.000 0.287 126 P C -0.324 177.091 177.300 0.191 0.000 1.281 126 P CA -0.385 62.808 63.100 0.156 0.000 0.781 126 P CB 1.736 33.530 31.700 0.157 0.000 0.903 127 D N 1.021 121.450 120.400 0.048 0.000 2.244 127 D HA -0.159 4.481 4.640 0.000 0.000 0.197 127 D C 1.251 177.485 176.300 -0.111 0.000 1.006 127 D CA 1.904 55.808 54.000 -0.160 0.000 0.888 127 D CB 0.203 40.938 40.800 -0.108 0.000 0.912 127 D HN 0.546 nan 8.370 nan 0.000 0.452 128 S N -3.725 112.026 115.700 0.086 0.000 3.121 128 S HA 0.506 4.976 4.470 0.000 0.000 0.324 128 S C 0.395 175.137 174.600 0.237 0.000 1.192 128 S CA 0.440 58.737 58.200 0.163 0.000 0.937 128 S CB 1.746 64.968 63.200 0.037 0.000 1.336 128 S HN 0.282 nan 8.310 nan 0.000 0.664 129 H N -1.437 117.698 119.070 0.109 0.000 4.836 129 H HA -0.203 4.353 4.556 0.000 0.000 0.067 129 H C 0.988 176.362 175.328 0.077 0.000 0.594 129 H CA 1.740 57.834 56.048 0.077 0.000 0.978 129 H CB -1.657 28.141 29.762 0.060 0.000 0.436 129 H HN 0.898 nan 8.280 nan 0.000 0.790 130 G N 0.101 109.047 108.800 0.243 0.000 3.441 130 G HA2 0.648 4.608 3.960 0.000 0.000 0.195 130 G HA3 0.648 4.608 3.960 0.000 0.000 0.195 130 G C 0.116 175.097 174.900 0.135 0.000 1.633 130 G CA 0.050 45.235 45.100 0.141 0.000 0.895 130 G HN 0.665 nan 8.290 nan 0.000 0.654 131 A N -1.431 121.439 122.820 0.083 0.000 2.409 131 A HA 0.425 4.745 4.320 0.000 0.000 0.246 131 A C 0.757 178.384 177.584 0.072 0.000 1.099 131 A CA 0.515 52.581 52.037 0.048 0.000 0.789 131 A CB 0.064 19.047 19.000 -0.028 0.000 1.053 131 A HN 0.791 nan 8.150 nan 0.000 0.503 132 H N -1.230 117.762 119.070 -0.130 0.000 3.680 132 H HA 0.262 4.818 4.556 0.000 0.000 0.260 132 H C 0.150 175.168 175.328 -0.517 0.000 1.183 132 H CA 0.129 56.025 56.048 -0.253 0.000 1.159 132 H CB 0.399 30.224 29.762 0.104 0.000 1.567 132 H HN 0.690 nan 8.280 nan 0.000 0.648 133 K N 1.482 121.714 120.400 -0.279 0.000 2.681 133 K HA 0.189 4.509 4.320 0.000 0.000 0.211 133 K C 0.633 177.089 176.600 -0.239 0.000 1.075 133 K CA 0.018 56.177 56.287 -0.214 0.000 1.141 133 K CB 0.261 32.717 32.500 -0.073 0.000 0.896 133 K HN 0.336 nan 8.250 nan 0.000 0.470 134 I N -3.124 117.240 120.570 -0.343 0.000 3.809 134 I HA 0.125 4.295 4.170 0.000 0.000 0.325 134 I C 0.632 176.743 176.117 -0.009 0.000 1.447 134 I CA -0.358 60.879 61.300 -0.106 0.000 1.027 134 I CB 0.143 38.041 38.000 -0.170 0.000 1.567 134 I HN 0.049 nan 8.210 nan 0.000 0.616 135 H N 2.378 121.476 119.070 0.046 0.000 2.289 135 H HA 0.002 4.558 4.556 0.000 0.000 0.296 135 H C 1.016 176.364 175.328 0.033 0.000 1.091 135 H CA 1.752 57.798 56.048 -0.003 0.000 1.274 135 H CB -0.158 29.546 29.762 -0.098 0.000 1.364 135 H HN 0.529 nan 8.280 nan 0.000 0.490 136 R N 0.684 121.266 120.500 0.138 0.000 2.466 136 R HA 0.114 4.454 4.340 0.000 0.000 0.279 136 R C -0.014 176.264 176.300 -0.037 0.000 0.976 136 R CA -0.172 55.951 56.100 0.038 0.000 1.081 136 R CB 0.479 30.764 30.300 -0.026 0.000 1.215 136 R HN 0.329 nan 8.270 nan 0.000 0.546 137 H N 1.652 120.749 119.070 0.045 0.000 2.615 137 H HA 0.070 4.626 4.556 0.000 0.000 0.363 137 H C -1.218 174.177 175.328 0.111 0.000 1.148 137 H CA -1.337 54.740 56.048 0.049 0.000 1.401 137 H CB 1.463 31.235 29.762 0.016 0.000 1.461 137 H HN -0.052 nan 8.280 nan 0.000 0.588 138 P HA -0.046 nan 4.420 nan 0.000 0.219 138 P C 0.833 178.305 177.300 0.287 0.000 1.150 138 P CA 1.480 64.774 63.100 0.323 0.000 0.814 138 P CB 0.924 32.770 31.700 0.243 0.000 0.787 139 G N -0.070 108.851 108.800 0.201 0.000 2.545 139 G HA2 -0.209 3.751 3.960 0.000 0.000 0.240 139 G HA3 -0.209 3.751 3.960 0.000 0.000 0.240 139 G C -0.180 174.773 174.900 0.089 0.000 1.172 139 G CA 0.088 45.258 45.100 0.117 0.000 0.949 139 G HN 0.586 nan 8.290 nan 0.000 0.574 140 S N -0.079 115.658 115.700 0.062 0.000 2.652 140 S HA 0.693 5.163 4.470 0.000 0.000 0.270 140 S C 1.391 176.027 174.600 0.060 0.000 1.243 140 S CA 0.439 58.665 58.200 0.043 0.000 0.999 140 S CB 1.031 64.243 63.200 0.020 0.000 0.973 140 S HN 1.714 nan 8.310 nan 0.000 0.544 141 I N -0.623 119.968 120.570 0.035 0.000 4.779 141 I HA 0.567 4.737 4.170 0.000 0.000 0.339 141 I C 0.539 176.636 176.117 -0.034 0.000 1.293 141 I CA -0.454 60.866 61.300 0.033 0.000 1.324 141 I CB 0.212 38.236 38.000 0.038 0.000 1.424 141 I HN 0.629 nan 8.210 nan 0.000 0.489 142 G N 0.637 109.406 108.800 -0.052 0.000 2.975 142 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 142 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 142 G C -1.330 173.534 174.900 -0.061 0.000 1.334 142 G CA -0.577 44.450 45.100 -0.121 0.000 0.843 142 G HN 0.212 nan 8.290 nan 0.000 0.548 143 N N -1.453 117.203 118.700 -0.073 0.000 2.625 143 N HA 0.458 5.198 4.740 0.000 0.000 0.276 143 N C 0.679 176.170 175.510 -0.030 0.000 1.326 143 N CA -0.853 52.181 53.050 -0.027 0.000 0.816 143 N CB 0.755 39.239 38.487 -0.006 0.000 1.213 143 N HN 0.160 nan 8.380 nan 0.000 0.393 144 R N 0.608 121.094 120.500 -0.023 0.000 2.721 144 R HA 0.335 4.675 4.340 0.000 0.000 0.104 144 R C 1.324 177.609 176.300 -0.024 0.000 1.052 144 R CA -0.442 55.645 56.100 -0.022 0.000 0.852 144 R CB -0.478 29.815 30.300 -0.013 0.000 0.799 144 R HN 0.135 nan 8.270 nan 0.000 0.373 145 K N 1.071 121.461 120.400 -0.017 0.000 2.000 145 K HA -0.104 4.216 4.320 0.000 0.000 0.218 145 K C 0.832 177.422 176.600 -0.017 0.000 1.053 145 K CA 1.949 58.226 56.287 -0.016 0.000 0.946 145 K CB -0.824 31.670 32.500 -0.010 0.000 0.723 145 K HN 0.674 nan 8.250 nan 0.000 0.446 146 T N -0.160 114.388 114.554 -0.010 0.000 2.799 146 T HA 0.282 4.632 4.350 0.000 0.000 0.286 146 T C -1.486 173.211 174.700 -0.005 0.000 0.973 146 T CA -1.679 60.418 62.100 -0.005 0.000 1.035 146 T CB 1.950 70.821 68.868 0.005 0.000 0.932 146 T HN -0.011 nan 8.240 nan 0.000 0.469 147 P HA 0.127 nan 4.420 nan 0.000 0.221 147 P C 1.184 178.462 177.300 -0.037 0.000 1.150 147 P CA 1.258 64.349 63.100 -0.016 0.000 0.800 147 P CB -0.401 31.290 31.700 -0.016 0.000 0.787 148 G N 1.022 109.786 108.800 -0.059 0.000 2.137 148 G HA2 -0.218 3.742 3.960 0.000 0.000 0.237 148 G HA3 -0.218 3.742 3.960 0.000 0.000 0.237 148 G C 0.157 175.015 174.900 -0.070 0.000 1.002 148 G CA 0.304 45.372 45.100 -0.054 0.000 0.702 148 G HN 0.728 nan 8.290 nan 0.000 0.515 149 R N -2.324 118.108 120.500 -0.114 0.000 2.844 149 R HA 0.784 5.124 4.340 0.000 0.000 0.264 149 R C -1.419 174.739 176.300 -0.236 0.000 1.077 149 R CA -0.859 55.166 56.100 -0.126 0.000 0.953 149 R CB 1.213 31.462 30.300 -0.085 0.000 1.272 149 R HN 0.373 nan 8.270 nan 0.000 0.447 150 V N 1.715 121.505 119.914 -0.206 0.000 2.448 150 V HA 0.321 4.441 4.120 0.000 0.000 0.295 150 V C -0.977 175.003 176.094 -0.190 0.000 1.025 150 V CA -0.939 61.192 62.300 -0.282 0.000 0.859 150 V CB 1.092 32.834 31.823 -0.134 0.000 0.988 150 V HN 0.538 nan 8.190 nan 0.000 0.431 151 Y N 2.693 122.988 120.300 -0.008 0.000 2.852 151 Y HA -0.048 4.503 4.550 0.000 0.000 0.343 151 Y C 0.955 176.846 175.900 -0.016 0.000 1.280 151 Y CA 0.016 58.107 58.100 -0.015 0.000 1.604 151 Y CB -0.253 38.192 38.460 -0.025 0.000 1.216 151 Y HN 0.609 nan 8.280 nan 0.000 0.541 152 K N 2.677 123.157 120.400 0.132 0.000 2.430 152 K HA 0.298 4.618 4.320 0.000 0.000 0.280 152 K C 0.965 177.603 176.600 0.063 0.000 1.063 152 K CA 1.072 57.403 56.287 0.072 0.000 1.071 152 K CB -0.429 32.102 32.500 0.051 0.000 0.899 152 K HN 0.961 nan 8.250 nan 0.000 0.473 153 G N 2.841 111.668 108.800 0.045 0.000 2.143 153 G HA2 -0.216 3.744 3.960 0.000 0.000 0.175 153 G HA3 -0.216 3.744 3.960 0.000 0.000 0.175 153 G C -0.424 174.467 174.900 -0.015 0.000 1.004 153 G CA -0.156 44.953 45.100 0.016 0.000 0.671 153 G HN 0.603 nan 8.290 nan 0.000 0.512 154 K N 1.769 122.183 120.400 0.023 0.000 2.412 154 K HA 0.376 4.696 4.320 0.000 0.000 0.281 154 K C 0.821 177.379 176.600 -0.070 0.000 1.027 154 K CA -0.024 56.271 56.287 0.014 0.000 0.989 154 K CB 0.283 32.819 32.500 0.061 0.000 0.935 154 K HN 0.264 nan 8.250 nan 0.000 0.475 155 K N 5.111 125.378 120.400 -0.222 0.000 2.416 155 K HA 0.132 4.452 4.320 0.000 0.000 0.283 155 K C -0.097 176.428 176.600 -0.125 0.000 1.037 155 K CA 0.491 56.439 56.287 -0.565 0.000 0.995 155 K CB 0.441 32.261 32.500 -1.134 0.000 0.938 155 K HN 0.567 nan 8.250 nan 0.000 0.475 156 M N 0.904 120.604 119.600 0.167 0.000 2.813 156 M HA 0.343 4.823 4.480 0.000 0.000 0.270 156 M C -0.789 175.642 176.300 0.218 0.000 1.267 156 M CA -1.003 54.389 55.300 0.153 0.000 0.822 156 M CB 1.864 34.534 32.600 0.116 0.000 1.671 156 M HN 0.605 nan 8.290 nan 0.000 0.468 157 A N 0.397 123.283 122.820 0.110 0.000 2.406 157 A HA 0.788 5.108 4.320 0.000 0.000 0.243 157 A C 0.336 177.981 177.584 0.101 0.000 1.082 157 A CA 0.714 52.817 52.037 0.109 0.000 0.786 157 A CB -0.104 19.017 19.000 0.203 0.000 1.029 157 A HN 1.032 nan 8.150 nan 0.000 0.495 158 G N -0.754 108.030 108.800 -0.027 0.000 2.325 158 G HA2 0.375 4.335 3.960 0.000 0.000 0.295 158 G HA3 0.375 4.335 3.960 0.000 0.000 0.295 158 G C -0.974 173.711 174.900 -0.358 0.000 1.274 158 G CA -0.523 44.336 45.100 -0.403 0.000 0.857 158 G HN 1.092 nan 8.290 nan 0.000 0.499 159 H N -0.256 118.564 119.070 -0.416 0.000 2.848 159 H HA 0.418 4.974 4.556 0.000 0.000 0.341 159 H C -1.390 173.905 175.328 -0.055 0.000 1.060 159 H CA 0.726 56.648 56.048 -0.209 0.000 1.444 159 H CB 0.640 30.292 29.762 -0.183 0.000 1.446 159 H HN 0.557 nan 8.280 nan 0.000 0.583 160 Y N 3.821 123.893 120.300 -0.380 0.000 2.470 160 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 160 Y C -0.019 175.734 175.900 -0.244 0.000 1.021 160 Y CA 0.232 58.178 58.100 -0.256 0.000 1.025 160 Y CB 1.159 39.441 38.460 -0.296 0.000 1.266 160 Y HN 1.043 nan 8.280 nan 0.000 0.448 161 G N 2.582 111.192 108.800 -0.316 0.000 2.698 161 G HA2 0.261 4.221 3.960 0.000 0.000 0.225 161 G HA3 0.261 4.221 3.960 0.000 0.000 0.225 161 G C 0.105 174.930 174.900 -0.125 0.000 1.345 161 G CA -0.156 44.692 45.100 -0.419 0.000 0.871 161 G HN 2.204 nan 8.290 nan 0.000 0.540 162 A N -0.767 121.981 122.820 -0.120 0.000 2.667 162 A HA 0.236 4.556 4.320 0.000 0.000 0.298 162 A C 0.577 178.165 177.584 0.008 0.000 1.483 162 A CA 3.181 55.202 52.037 -0.027 0.000 0.738 162 A CB -1.812 17.218 19.000 0.050 0.000 1.067 162 A HN 2.341 nan 8.150 nan 0.000 0.451 163 E N -0.978 119.207 120.200 -0.025 0.000 2.433 163 E HA 0.632 4.982 4.350 0.000 0.000 0.273 163 E C -0.128 176.460 176.600 -0.021 0.000 0.950 163 E CA -1.360 55.035 56.400 -0.010 0.000 0.796 163 E CB 0.986 30.691 29.700 0.008 0.000 1.330 163 E HN 0.492 nan 8.360 nan 0.000 0.455 164 R N 1.299 121.791 120.500 -0.013 0.000 2.351 164 R HA 0.268 4.608 4.340 0.000 0.000 0.318 164 R C -1.141 175.152 176.300 -0.011 0.000 1.055 164 R CA -0.085 56.007 56.100 -0.015 0.000 0.968 164 R CB 0.266 30.560 30.300 -0.009 0.000 0.974 164 R HN 0.369 nan 8.270 nan 0.000 0.439 165 V N 3.880 123.782 119.914 -0.019 0.000 2.525 165 V HA 0.287 4.407 4.120 0.000 0.000 0.299 165 V C -0.368 175.715 176.094 -0.019 0.000 1.034 165 V CA -0.863 61.428 62.300 -0.015 0.000 0.863 165 V CB 2.024 33.832 31.823 -0.024 0.000 0.999 165 V HN 0.756 nan 8.190 nan 0.000 0.423 166 T N 3.989 118.536 114.554 -0.012 0.000 2.797 166 T HA 0.573 4.923 4.350 0.000 0.000 0.279 166 T C -0.519 174.171 174.700 -0.015 0.000 0.991 166 T CA -0.346 61.745 62.100 -0.016 0.000 0.979 166 T CB 1.865 70.726 68.868 -0.012 0.000 0.943 166 T HN 0.604 nan 8.240 nan 0.000 0.444 167 V N 5.616 125.516 119.914 -0.024 0.000 2.459 167 V HA 0.666 4.786 4.120 0.000 0.000 0.295 167 V C -0.623 175.453 176.094 -0.030 0.000 1.029 167 V CA -0.809 61.477 62.300 -0.024 0.000 0.874 167 V CB 1.205 33.011 31.823 -0.029 0.000 0.985 167 V HN 0.872 nan 8.190 nan 0.000 0.438 168 M N 4.394 123.979 119.600 -0.025 0.000 2.706 168 M HA 0.452 4.932 4.480 0.000 0.000 0.304 168 M C 0.749 177.028 176.300 -0.035 0.000 1.217 168 M CA -0.533 54.749 55.300 -0.030 0.000 0.922 168 M CB 1.086 33.674 32.600 -0.020 0.000 1.637 168 M HN 0.821 nan 8.290 nan 0.000 0.492 169 N N 0.826 119.501 118.700 -0.041 0.000 2.725 169 N HA -0.175 4.565 4.740 0.000 0.000 0.251 169 N C -1.745 173.734 175.510 -0.051 0.000 1.031 169 N CA -0.274 52.750 53.050 -0.043 0.000 0.720 169 N CB -0.567 37.904 38.487 -0.028 0.000 0.930 169 N HN 0.277 nan 8.380 nan 0.000 0.543 170 L N 1.081 122.261 121.223 -0.071 0.000 2.334 170 L HA 0.289 4.629 4.340 0.000 0.000 0.277 170 L C 0.838 177.656 176.870 -0.088 0.000 1.075 170 L CA 0.169 54.965 54.840 -0.074 0.000 0.804 170 L CB 1.236 43.245 42.059 -0.083 0.000 1.174 170 L HN 0.130 nan 8.230 nan 0.000 0.438 171 E N 1.705 121.864 120.200 -0.068 0.000 2.289 171 E HA 0.199 4.549 4.350 0.000 0.000 0.278 171 E C -1.056 175.499 176.600 -0.076 0.000 1.032 171 E CA -0.615 55.747 56.400 -0.063 0.000 0.854 171 E CB 1.104 30.781 29.700 -0.038 0.000 1.046 171 E HN 0.367 nan 8.360 nan 0.000 0.409 172 V N 6.582 126.446 119.914 -0.084 0.000 2.364 172 V HA -0.046 4.074 4.120 0.000 0.000 0.252 172 V C 1.434 177.507 176.094 -0.036 0.000 1.075 172 V CA -0.076 62.176 62.300 -0.080 0.000 1.033 172 V CB 0.561 32.338 31.823 -0.077 0.000 1.116 172 V HN 0.670 nan 8.190 nan 0.000 0.488 173 V N 3.071 122.965 119.914 -0.034 0.000 2.343 173 V HA -0.098 4.022 4.120 0.000 0.000 0.247 173 V C 0.866 176.958 176.094 -0.003 0.000 1.051 173 V CA 2.098 64.388 62.300 -0.017 0.000 1.036 173 V CB -0.287 31.523 31.823 -0.022 0.000 0.654 173 V HN 1.021 nan 8.190 nan 0.000 0.451 174 D N -3.188 117.212 120.400 -0.001 0.000 2.713 174 D HA 0.427 5.067 4.640 0.000 0.000 0.306 174 D C -1.728 174.587 176.300 0.025 0.000 1.299 174 D CA 0.069 54.077 54.000 0.014 0.000 0.823 174 D CB 2.269 43.077 40.800 0.013 0.000 1.353 174 D HN -0.093 nan 8.370 nan 0.000 0.447 175 V N 1.520 121.456 119.914 0.037 0.000 2.697 175 V HA 0.463 4.583 4.120 0.000 0.000 0.296 175 V C -1.216 174.903 176.094 0.043 0.000 1.140 175 V CA -0.509 61.822 62.300 0.052 0.000 0.921 175 V CB 1.335 33.207 31.823 0.081 0.000 1.036 175 V HN 0.570 nan 8.190 nan 0.000 0.438 176 I N 10.136 130.730 120.570 0.039 0.000 2.317 176 I HA 0.331 4.501 4.170 0.000 0.000 0.286 176 I C -1.040 175.097 176.117 0.032 0.000 1.119 176 I CA -1.714 59.605 61.300 0.031 0.000 1.228 176 I CB 1.512 39.528 38.000 0.026 0.000 1.476 176 I HN 0.541 nan 8.210 nan 0.000 0.514 177 P HA -0.263 nan 4.420 nan 0.000 0.217 177 P C 1.392 178.703 177.300 0.018 0.000 1.151 177 P CA 1.470 64.586 63.100 0.027 0.000 0.849 177 P CB 0.389 32.102 31.700 0.022 0.000 0.787 178 E N 1.343 121.553 120.200 0.016 0.000 2.086 178 E HA -0.250 4.100 4.350 0.000 0.000 0.205 178 E C 1.723 178.329 176.600 0.011 0.000 1.027 178 E CA 2.175 58.582 56.400 0.012 0.000 0.830 178 E CB -0.927 28.780 29.700 0.013 0.000 0.751 178 E HN 0.218 nan 8.360 nan 0.000 0.456 179 E N -0.937 119.272 120.200 0.015 0.000 2.548 179 E HA 0.184 4.534 4.350 0.000 0.000 0.206 179 E C -0.544 176.068 176.600 0.020 0.000 1.005 179 E CA 0.197 56.606 56.400 0.015 0.000 0.951 179 E CB 0.147 29.857 29.700 0.016 0.000 1.035 179 E HN 0.323 nan 8.360 nan 0.000 0.470 180 N N 0.543 119.257 118.700 0.024 0.000 2.776 180 N HA -0.160 4.580 4.740 0.000 0.000 0.250 180 N C -0.747 174.797 175.510 0.057 0.000 1.112 180 N CA 0.443 53.514 53.050 0.034 0.000 0.733 180 N CB -0.737 37.760 38.487 0.017 0.000 1.097 180 N HN 0.202 nan 8.380 nan 0.000 0.558 181 L N 0.400 121.653 121.223 0.050 0.000 2.472 181 L HA 0.638 4.978 4.340 0.000 0.000 0.256 181 L C 0.489 177.395 176.870 0.059 0.000 1.111 181 L CA -0.325 54.546 54.840 0.051 0.000 0.800 181 L CB 0.738 42.818 42.059 0.034 0.000 1.286 181 L HN 0.189 nan 8.230 nan 0.000 0.479 182 L N 1.527 122.777 121.223 0.046 0.000 2.830 182 L HA 0.392 4.732 4.340 0.000 0.000 0.259 182 L C -1.595 175.279 176.870 0.007 0.000 0.943 182 L CA -0.236 54.627 54.840 0.040 0.000 0.997 182 L CB 1.232 43.328 42.059 0.063 0.000 1.427 182 L HN 0.228 nan 8.230 nan 0.000 0.456 183 L N 5.668 126.889 121.223 -0.003 0.000 2.275 183 L HA 0.795 5.135 4.340 0.000 0.000 0.288 183 L C 0.022 176.867 176.870 -0.040 0.000 1.046 183 L CA -0.269 54.559 54.840 -0.020 0.000 0.805 183 L CB 1.665 43.715 42.059 -0.015 0.000 1.193 183 L HN 0.480 nan 8.230 nan 0.000 0.426 184 V N 0.271 120.154 119.914 -0.052 0.000 3.113 184 V HA 0.571 4.691 4.120 0.000 0.000 0.316 184 V C 0.576 176.636 176.094 -0.056 0.000 1.125 184 V CA -1.198 61.061 62.300 -0.067 0.000 1.026 184 V CB 1.582 33.353 31.823 -0.087 0.000 1.080 184 V HN 0.444 nan 8.190 nan 0.000 0.444 185 K N 2.031 122.398 120.400 -0.056 0.000 3.387 185 K HA 0.223 4.543 4.320 0.000 0.000 0.300 185 K C 0.971 177.544 176.600 -0.046 0.000 0.980 185 K CA 1.001 57.259 56.287 -0.047 0.000 1.098 185 K CB -0.983 31.492 32.500 -0.043 0.000 1.227 185 K HN 1.284 nan 8.250 nan 0.000 0.367 186 G N 0.851 109.622 108.800 -0.048 0.000 2.990 186 G HA2 -0.151 3.809 3.960 0.000 0.000 0.424 186 G HA3 -0.151 3.809 3.960 0.000 0.000 0.424 186 G C -0.036 174.839 174.900 -0.043 0.000 1.484 186 G CA 0.246 45.319 45.100 -0.046 0.000 0.986 186 G HN 0.967 nan 8.290 nan 0.000 0.557 187 A N -2.506 120.289 122.820 -0.041 0.000 2.740 187 A HA 0.276 4.596 4.320 0.000 0.000 0.291 187 A C 0.593 178.152 177.584 -0.041 0.000 1.432 187 A CA 1.290 53.304 52.037 -0.038 0.000 0.728 187 A CB -1.712 17.269 19.000 -0.032 0.000 1.091 187 A HN 2.536 nan 8.150 nan 0.000 0.431 188 V N 2.630 122.517 119.914 -0.045 0.000 2.487 188 V HA 0.782 4.902 4.120 0.000 0.000 0.298 188 V C -1.733 174.332 176.094 -0.049 0.000 1.028 188 V CA -1.406 60.865 62.300 -0.048 0.000 0.860 188 V CB 1.777 33.569 31.823 -0.052 0.000 0.991 188 V HN 0.669 nan 8.190 nan 0.000 0.427 189 P HA 0.181 nan 4.420 nan 0.000 0.274 189 P C 0.364 177.628 177.300 -0.059 0.000 1.248 189 P CA 1.470 64.538 63.100 -0.055 0.000 0.827 189 P CB 0.079 31.748 31.700 -0.051 0.000 0.972 190 G N -0.728 108.032 108.800 -0.066 0.000 2.819 190 G HA2 -0.091 3.869 3.960 0.000 0.000 0.682 190 G HA3 -0.091 3.869 3.960 0.000 0.000 0.682 190 G C -2.896 171.967 174.900 -0.061 0.000 1.481 190 G CA -0.404 44.657 45.100 -0.065 0.000 0.904 190 G HN 0.710 nan 8.290 nan 0.000 0.563 191 P HA 0.274 nan 4.420 nan 0.000 0.283 191 P C 0.073 177.346 177.300 -0.046 0.000 1.271 191 P CA -0.849 62.220 63.100 -0.051 0.000 0.841 191 P CB 0.978 32.648 31.700 -0.050 0.000 1.122 192 N N -0.603 118.074 118.700 -0.039 0.000 2.374 192 N HA 0.155 4.895 4.740 0.000 0.000 0.241 192 N C 1.095 176.585 175.510 -0.033 0.000 1.262 192 N CA 0.993 54.023 53.050 -0.033 0.000 0.880 192 N CB -0.246 38.225 38.487 -0.026 0.000 1.105 192 N HN 0.792 nan 8.380 nan 0.000 0.438 193 G N 0.009 108.790 108.800 -0.030 0.000 2.160 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 193 G C 0.265 175.137 174.900 -0.046 0.000 1.008 193 G CA 0.094 45.177 45.100 -0.029 0.000 0.724 193 G HN 0.842 nan 8.290 nan 0.000 0.514 194 G N -1.011 107.753 108.800 -0.060 0.000 2.417 194 G HA2 0.718 4.678 3.960 0.000 0.000 0.334 194 G HA3 0.718 4.678 3.960 0.000 0.000 0.334 194 G C -0.194 174.639 174.900 -0.112 0.000 1.150 194 G CA -0.538 44.517 45.100 -0.075 0.000 0.923 194 G HN 1.001 nan 8.290 nan 0.000 0.485 195 L N 2.198 123.344 121.223 -0.128 0.000 2.380 195 L HA 0.634 4.974 4.340 0.000 0.000 0.273 195 L C 0.258 177.041 176.870 -0.145 0.000 1.138 195 L CA -0.334 54.395 54.840 -0.186 0.000 0.832 195 L CB 1.052 43.008 42.059 -0.172 0.000 1.124 195 L HN 0.626 nan 8.230 nan 0.000 0.454 196 V N 4.046 123.861 119.914 -0.164 0.000 3.114 196 V HA 0.702 4.822 4.120 0.000 0.000 0.308 196 V C -0.747 175.294 176.094 -0.087 0.000 1.168 196 V CA -0.761 61.478 62.300 -0.103 0.000 1.015 196 V CB 1.794 33.567 31.823 -0.082 0.000 1.050 196 V HN 1.001 nan 8.190 nan 0.000 0.433 197 I N 1.021 121.566 120.570 -0.042 0.000 2.533 197 I HA 0.864 5.034 4.170 0.000 0.000 0.290 197 I C -1.416 174.708 176.117 0.010 0.000 1.056 197 I CA -0.946 60.354 61.300 0.001 0.000 1.057 197 I CB 2.328 40.338 38.000 0.017 0.000 1.240 197 I HN 0.472 nan 8.210 nan 0.000 0.423 198 V N 6.761 126.705 119.914 0.050 0.000 2.328 198 V HA 0.541 4.661 4.120 0.000 0.000 0.278 198 V C 0.192 176.354 176.094 0.112 0.000 1.021 198 V CA -0.424 61.889 62.300 0.021 0.000 0.838 198 V CB 0.902 32.706 31.823 -0.031 0.000 0.999 198 V HN 0.783 nan 8.190 nan 0.000 0.447 199 R N 2.713 123.238 120.500 0.042 0.000 2.787 199 R HA 0.538 4.878 4.340 0.000 0.000 0.271 199 R C -0.094 176.235 176.300 0.048 0.000 0.993 199 R CA -0.899 55.248 56.100 0.077 0.000 0.993 199 R CB 1.992 32.301 30.300 0.015 0.000 1.155 199 R HN 0.874 nan 8.270 nan 0.000 0.486 200 E N 0.992 121.256 120.200 0.107 0.000 2.316 200 E HA 0.043 4.393 4.350 0.000 0.000 0.275 200 E C -0.122 176.481 176.600 0.004 0.000 1.029 200 E CA -0.459 55.990 56.400 0.081 0.000 0.871 200 E CB 1.105 30.886 29.700 0.135 0.000 1.022 200 E HN 0.414 nan 8.360 nan 0.000 0.418 201 T N 2.215 116.754 114.554 -0.024 0.000 2.560 201 T HA 0.029 4.379 4.350 0.000 0.000 0.354 201 T C -0.342 174.353 174.700 -0.009 0.000 1.051 201 T CA 0.122 62.208 62.100 -0.023 0.000 1.032 201 T CB 0.299 69.147 68.868 -0.033 0.000 1.057 201 T HN 0.496 nan 8.240 nan 0.000 0.529 202 K N 0.635 121.030 120.400 -0.008 0.000 2.375 202 K HA 0.577 4.897 4.320 0.000 0.000 0.249 202 K C -0.038 176.560 176.600 -0.003 0.000 0.942 202 K CA -0.619 55.667 56.287 -0.002 0.000 0.806 202 K CB 1.748 34.248 32.500 0.000 0.000 1.227 202 K HN 0.638 nan 8.250 nan 0.000 0.430 203 K N -0.885 119.515 120.400 0.001 0.000 3.089 203 K HA 0.075 4.394 4.320 0.000 0.000 0.183 203 K C -0.922 175.679 176.600 0.003 0.000 1.247 203 K CA 0.819 57.106 56.287 0.001 0.000 0.949 203 K CB -1.167 31.331 32.500 -0.002 0.000 1.961 203 K HN 0.577 nan 8.250 nan 0.000 0.706 204 A N 0.000 122.823 122.820 0.004 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.005 19.000 0.008 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486