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 2xux_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 0.000 176.142 176.300 -0.263 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 0.916 121.215 120.400 -0.169 0.000 2.611 2 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 2 K C 0.859 177.083 176.600 -0.626 0.000 0.964 2 K CA 1.229 57.253 56.287 -0.437 0.000 1.029 2 K CB 0.383 32.765 32.500 -0.196 0.000 0.862 2 K HN 0.861 nan 8.250 nan 0.000 0.501 3 G N 1.226 109.580 108.800 -0.743 0.000 2.384 3 G HA2 0.435 4.395 3.960 -0.000 0.000 0.300 3 G HA3 0.435 4.395 3.960 -0.000 0.000 0.300 3 G C -1.753 173.043 174.900 -0.173 0.000 1.582 3 G CA -0.761 44.147 45.100 -0.321 0.000 0.875 3 G HN 0.637 nan 8.290 nan 0.000 0.628 4 I N -0.553 120.046 120.570 0.049 0.000 3.229 4 I HA 0.727 4.897 4.170 -0.000 0.000 0.313 4 I C -1.453 174.766 176.117 0.169 0.000 1.317 4 I CA -1.473 59.900 61.300 0.122 0.000 0.940 4 I CB 1.801 39.887 38.000 0.143 0.000 1.315 4 I HN 0.573 nan 8.210 nan 0.000 0.484 5 L N 2.638 124.004 121.223 0.239 0.000 2.358 5 L HA 0.919 5.259 4.340 -0.000 0.000 0.268 5 L C 0.313 177.461 176.870 0.463 0.000 1.032 5 L CA -0.387 54.640 54.840 0.311 0.000 0.805 5 L CB 1.445 43.761 42.059 0.428 0.000 1.253 5 L HN 0.877 nan 8.230 nan 0.000 0.452 6 G N -0.079 108.854 108.800 0.221 0.000 2.554 6 G HA2 0.484 4.443 3.960 -0.000 0.000 0.306 6 G HA3 0.484 4.443 3.960 -0.000 0.000 0.306 6 G C -2.150 172.637 174.900 -0.187 0.000 1.320 6 G CA -0.376 44.809 45.100 0.141 0.000 0.800 6 G HN 0.393 nan 8.290 nan 0.000 0.481 7 V N 0.247 120.088 119.914 -0.122 0.000 2.567 7 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 7 V C -0.105 175.949 176.094 -0.066 0.000 1.047 7 V CA -0.937 61.272 62.300 -0.152 0.000 0.880 7 V CB 1.333 33.020 31.823 -0.226 0.000 1.009 7 V HN 0.907 nan 8.190 nan 0.000 0.429 8 K N 4.925 125.286 120.400 -0.065 0.000 2.367 8 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 8 K C 0.969 177.547 176.600 -0.036 0.000 1.125 8 K CA 0.916 57.176 56.287 -0.044 0.000 1.133 8 K CB 0.974 33.444 32.500 -0.049 0.000 0.875 8 K HN 0.860 nan 8.250 nan 0.000 0.467 9 V N 2.357 122.257 119.914 -0.022 0.000 2.331 9 V HA 0.327 4.446 4.120 -0.000 0.000 0.242 9 V C 0.769 176.852 176.094 -0.018 0.000 1.034 9 V CA 1.510 63.800 62.300 -0.016 0.000 1.027 9 V CB -0.448 31.374 31.823 -0.002 0.000 0.667 9 V HN 0.858 nan 8.190 nan 0.000 0.457 10 G N 0.075 108.863 108.800 -0.020 0.000 2.356 10 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 10 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 10 G C -1.203 173.682 174.900 -0.025 0.000 1.423 10 G CA -0.480 44.607 45.100 -0.021 0.000 0.806 10 G HN 1.034 nan 8.290 nan 0.000 0.527 11 M N -0.456 119.127 119.600 -0.028 0.000 2.550 11 M HA 0.922 5.402 4.480 -0.000 0.000 0.292 11 M C -0.348 175.928 176.300 -0.039 0.000 1.221 11 M CA -0.652 54.627 55.300 -0.034 0.000 0.873 11 M CB 2.444 35.022 32.600 -0.037 0.000 1.727 11 M HN 1.237 nan 8.290 nan 0.000 0.459 12 T N -0.995 113.529 114.554 -0.049 0.000 2.671 12 T HA 0.730 5.080 4.350 -0.000 0.000 0.300 12 T C -1.120 173.526 174.700 -0.091 0.000 1.238 12 T CA -1.163 60.899 62.100 -0.064 0.000 1.020 12 T CB 1.860 70.693 68.868 -0.060 0.000 1.503 12 T HN 1.122 nan 8.240 nan 0.000 0.497 13 R N 0.038 120.458 120.500 -0.134 0.000 2.902 13 R HA 0.925 5.265 4.340 -0.000 0.000 0.258 13 R C -0.135 175.996 176.300 -0.283 0.000 1.071 13 R CA -1.098 54.887 56.100 -0.192 0.000 1.024 13 R CB 1.281 31.453 30.300 -0.213 0.000 1.184 13 R HN 0.857 nan 8.270 nan 0.000 0.492 14 I N -3.538 116.822 120.570 -0.350 0.000 3.850 14 I HA 0.587 4.757 4.170 -0.000 0.000 0.272 14 I C -1.113 174.636 176.117 -0.614 0.000 1.109 14 I CA -1.371 59.701 61.300 -0.380 0.000 1.282 14 I CB 1.224 39.144 38.000 -0.135 0.000 1.337 14 I HN 0.360 nan 8.210 nan 0.000 0.438 15 F N 1.442 121.391 119.950 -0.001 0.000 2.646 15 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 15 F C -0.137 175.663 175.800 -0.000 0.000 1.137 15 F CA -0.404 57.596 58.000 -0.001 0.000 1.085 15 F CB 1.123 40.123 39.000 0.000 0.000 1.331 15 F HN 0.143 nan 8.300 nan 0.000 0.472 16 R N 2.489 123.076 120.500 0.145 0.000 2.234 16 R HA 0.180 4.520 4.340 -0.000 0.000 0.324 16 R C 0.293 176.646 176.300 0.089 0.000 1.054 16 R CA 0.251 56.404 56.100 0.088 0.000 0.912 16 R CB 0.776 31.103 30.300 0.045 0.000 1.030 16 R HN 0.781 nan 8.270 nan 0.000 0.455 17 D N 1.363 121.803 120.400 0.067 0.000 4.508 17 D HA -0.268 4.372 4.640 -0.000 0.000 0.178 17 D C 0.073 176.401 176.300 0.047 0.000 0.644 17 D CA 1.954 55.981 54.000 0.046 0.000 1.244 17 D CB -0.567 40.254 40.800 0.036 0.000 0.727 17 D HN 0.639 nan 8.370 nan 0.000 0.495 18 D N -0.106 120.324 120.400 0.050 0.000 2.563 18 D HA 0.112 4.751 4.640 -0.000 0.000 0.256 18 D C 0.186 176.527 176.300 0.068 0.000 1.400 18 D CA 0.025 54.044 54.000 0.031 0.000 0.800 18 D CB 0.843 41.647 40.800 0.007 0.000 1.145 18 D HN 0.484 nan 8.370 nan 0.000 0.501 19 R N -0.514 120.056 120.500 0.115 0.000 2.893 19 R HA 0.833 5.173 4.340 -0.000 0.000 0.245 19 R C -0.542 175.917 176.300 0.265 0.000 1.192 19 R CA -0.880 55.308 56.100 0.146 0.000 1.077 19 R CB 1.061 31.410 30.300 0.081 0.000 1.253 19 R HN -0.160 nan 8.270 nan 0.000 0.505 20 A N 1.157 124.096 122.820 0.198 0.000 2.273 20 A HA 0.448 4.768 4.320 -0.000 0.000 0.320 20 A C -0.249 177.305 177.584 -0.051 0.000 1.358 20 A CA -0.728 51.339 52.037 0.051 0.000 0.910 20 A CB 0.573 19.600 19.000 0.045 0.000 1.159 20 A HN 0.620 nan 8.150 nan 0.000 0.526 21 V N 1.480 121.337 119.914 -0.096 0.000 2.483 21 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 21 V C -2.702 173.323 176.094 -0.115 0.000 1.035 21 V CA -2.303 59.951 62.300 -0.077 0.000 0.896 21 V CB 1.698 33.493 31.823 -0.046 0.000 0.986 21 V HN 0.669 nan 8.190 nan 0.000 0.447 22 P HA 0.545 nan 4.420 nan 0.000 0.281 22 P C -0.854 176.404 177.300 -0.071 0.000 1.249 22 P CA -0.273 62.775 63.100 -0.087 0.000 0.810 22 P CB 1.840 33.501 31.700 -0.065 0.000 1.008 23 V N -1.962 117.910 119.914 -0.069 0.000 3.012 23 V HA 0.696 4.816 4.120 -0.000 0.000 0.307 23 V C -0.555 175.509 176.094 -0.050 0.000 1.166 23 V CA -0.719 61.547 62.300 -0.057 0.000 0.974 23 V CB 1.434 33.224 31.823 -0.056 0.000 1.040 23 V HN 0.675 nan 8.190 nan 0.000 0.428 24 T N 2.065 116.592 114.554 -0.044 0.000 2.823 24 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 24 T C -0.678 174.002 174.700 -0.033 0.000 0.998 24 T CA -0.341 61.736 62.100 -0.038 0.000 0.994 24 T CB 1.459 70.303 68.868 -0.039 0.000 0.960 24 T HN 0.946 nan 8.240 nan 0.000 0.448 25 V N 6.186 126.085 119.914 -0.025 0.000 2.630 25 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 25 V C -0.018 176.071 176.094 -0.008 0.000 1.046 25 V CA -0.843 61.448 62.300 -0.015 0.000 0.934 25 V CB 1.362 33.180 31.823 -0.008 0.000 1.003 25 V HN 0.879 nan 8.190 nan 0.000 0.451 26 I N 2.311 122.884 120.570 0.005 0.000 2.686 26 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 26 I C -1.262 174.888 176.117 0.055 0.000 1.114 26 I CA -0.991 60.319 61.300 0.017 0.000 1.038 26 I CB 2.060 40.067 38.000 0.012 0.000 1.238 26 I HN 0.344 nan 8.210 nan 0.000 0.420 27 L N 4.567 125.836 121.223 0.076 0.000 2.265 27 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 27 L C 0.619 177.632 176.870 0.238 0.000 1.058 27 L CA 0.165 55.087 54.840 0.137 0.000 0.809 27 L CB 1.341 43.489 42.059 0.150 0.000 1.179 27 L HN 0.841 nan 8.230 nan 0.000 0.429 28 A N 4.709 127.653 122.820 0.207 0.000 3.181 28 A HA 0.524 4.843 4.320 -0.000 0.000 0.293 28 A C 0.877 178.539 177.584 0.131 0.000 1.346 28 A CA -0.046 52.127 52.037 0.226 0.000 1.018 28 A CB -1.103 18.006 19.000 0.183 0.000 1.093 28 A HN 0.799 nan 8.150 nan 0.000 0.629 29 G N 1.140 110.019 108.800 0.132 0.000 2.257 29 G HA2 0.280 4.240 3.960 -0.000 0.000 0.235 29 G HA3 0.280 4.240 3.960 -0.000 0.000 0.235 29 G C -2.456 172.264 174.900 -0.300 0.000 1.225 29 G CA -0.464 44.554 45.100 -0.137 0.000 0.878 29 G HN 0.324 nan 8.290 nan 0.000 0.505 30 P HA 0.003 nan 4.420 nan 0.000 0.253 30 P C -0.094 177.060 177.300 -0.244 0.000 1.159 30 P CA 0.148 63.150 63.100 -0.164 0.000 0.779 30 P CB 0.146 31.778 31.700 -0.114 0.000 0.745 31 C N 8.032 127.214 119.300 -0.196 0.000 2.225 31 C HA 0.260 4.720 4.460 -0.000 0.000 0.328 31 C C -1.962 172.983 174.990 -0.076 0.000 1.187 31 C CA -1.648 57.264 59.018 -0.175 0.000 1.665 31 C CB 0.209 27.886 27.740 -0.104 0.000 2.253 31 C HN 0.472 nan 8.230 nan 0.000 0.497 32 P HA 0.044 nan 4.420 nan 0.000 0.269 32 P C 0.199 177.506 177.300 0.012 0.000 1.252 32 P CA 0.295 63.374 63.100 -0.036 0.000 0.780 32 P CB 0.412 32.093 31.700 -0.032 0.000 0.829 33 V N 5.428 125.348 119.914 0.009 0.000 2.788 33 V HA -0.024 4.096 4.120 -0.000 0.000 0.307 33 V C 0.799 176.980 176.094 0.145 0.000 1.069 33 V CA 1.036 63.372 62.300 0.060 0.000 1.173 33 V CB 0.772 32.598 31.823 0.005 0.000 0.925 33 V HN 0.373 nan 8.190 nan 0.000 0.492 34 V N 6.255 126.316 119.914 0.244 0.000 3.265 34 V HA 0.477 4.597 4.120 -0.000 0.000 0.346 34 V C -0.259 176.011 176.094 0.293 0.000 1.447 34 V CA 0.771 63.300 62.300 0.382 0.000 1.179 34 V CB -0.189 31.754 31.823 0.200 0.000 1.103 34 V HN 1.128 nan 8.190 nan 0.000 0.530 35 Q N 0.563 120.493 119.800 0.216 0.000 3.195 35 Q HA 0.222 4.562 4.340 -0.000 0.000 0.175 35 Q C -1.351 174.646 176.000 -0.005 0.000 1.010 35 Q CA -0.438 55.257 55.803 -0.179 0.000 1.149 35 Q CB 0.709 29.327 28.738 -0.200 0.000 2.015 35 Q HN 0.424 nan 8.270 nan 0.000 0.571 36 R N 1.395 121.881 120.500 -0.024 0.000 2.541 36 R HA 0.601 4.941 4.340 -0.000 0.000 0.254 36 R C -0.430 175.817 176.300 -0.089 0.000 1.130 36 R CA -0.539 55.554 56.100 -0.011 0.000 1.152 36 R CB 0.768 31.078 30.300 0.016 0.000 1.222 36 R HN 0.399 nan 8.270 nan 0.000 0.579 37 R N 0.665 121.083 120.500 -0.136 0.000 2.494 37 R HA 0.223 4.563 4.340 -0.000 0.000 0.284 37 R C -0.911 175.214 176.300 -0.292 0.000 1.525 37 R CA -0.356 55.572 56.100 -0.288 0.000 1.460 37 R CB 0.990 30.979 30.300 -0.519 0.000 1.134 37 R HN 0.690 nan 8.270 nan 0.000 0.592 38 T N 4.184 118.627 114.554 -0.184 0.000 2.903 38 T HA -0.019 4.330 4.350 -0.000 0.000 0.299 38 T C -1.171 173.433 174.700 -0.160 0.000 1.041 38 T CA -0.282 61.739 62.100 -0.132 0.000 1.138 38 T CB 0.540 69.360 68.868 -0.081 0.000 1.040 38 T HN 0.275 nan 8.240 nan 0.000 0.524 39 P HA -0.014 nan 4.420 nan 0.000 0.239 39 P C 0.444 177.725 177.300 -0.032 0.000 1.184 39 P CA 0.853 63.920 63.100 -0.056 0.000 0.760 39 P CB 0.387 32.076 31.700 -0.018 0.000 0.884 40 E N 0.585 120.759 120.200 -0.043 0.000 2.419 40 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 40 E C 1.511 178.096 176.600 -0.026 0.000 0.920 40 E CA 0.155 56.541 56.400 -0.022 0.000 1.085 40 E CB -0.170 29.519 29.700 -0.018 0.000 1.084 40 E HN 0.243 nan 8.360 nan 0.000 0.490 41 K N 0.581 120.956 120.400 -0.043 0.000 2.476 41 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 41 K C 0.130 176.697 176.600 -0.055 0.000 1.025 41 K CA 0.683 56.946 56.287 -0.040 0.000 1.138 41 K CB 0.464 32.939 32.500 -0.042 0.000 0.860 41 K HN 0.005 nan 8.250 nan 0.000 0.515 42 D N -0.130 120.220 120.400 -0.082 0.000 2.267 42 D HA 0.050 4.690 4.640 -0.000 0.000 0.297 42 D C 0.687 176.993 176.300 0.011 0.000 1.087 42 D CA 0.755 54.695 54.000 -0.099 0.000 0.864 42 D CB 1.137 41.727 40.800 -0.349 0.000 1.557 42 D HN 0.344 nan 8.370 nan 0.000 0.523 43 G N 1.726 110.525 108.800 -0.001 0.000 2.149 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.235 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.235 43 G C 0.387 175.419 174.900 0.219 0.000 1.018 43 G CA 1.096 46.257 45.100 0.101 0.000 0.728 43 G HN 0.474 nan 8.290 nan 0.000 0.508 44 Y N -4.271 116.039 120.300 0.015 0.000 2.749 44 Y HA 0.398 4.948 4.550 -0.000 0.000 0.314 44 Y C 0.435 176.352 175.900 0.028 0.000 0.910 44 Y CA 0.611 58.724 58.100 0.021 0.000 1.004 44 Y CB -0.231 38.242 38.460 0.021 0.000 1.436 44 Y HN 0.953 nan 8.280 nan 0.000 0.576 45 T N 1.650 116.105 114.554 -0.164 0.000 0.544 45 T HA 0.350 4.700 4.350 -0.000 0.000 0.774 45 T C -0.536 174.207 174.700 0.072 0.000 0.992 45 T CA 0.921 62.995 62.100 -0.044 0.000 4.075 45 T CB -1.288 67.607 68.868 0.045 0.000 2.302 45 T HN 1.909 nan 8.240 nan 0.000 0.398 46 A N 2.822 125.671 122.820 0.048 0.000 2.597 46 A HA 0.578 4.898 4.320 -0.000 0.000 0.302 46 A C -0.655 177.001 177.584 0.121 0.000 0.942 46 A CA -0.320 51.820 52.037 0.173 0.000 0.665 46 A CB 0.445 19.656 19.000 0.352 0.000 1.293 46 A HN 1.169 nan 8.150 nan 0.000 0.415 47 V N 0.538 120.566 119.914 0.190 0.000 3.503 47 V HA 0.818 4.938 4.120 -0.000 0.000 0.294 47 V C 0.445 176.635 176.094 0.159 0.000 1.102 47 V CA -0.157 62.233 62.300 0.151 0.000 0.979 47 V CB 1.686 33.610 31.823 0.169 0.000 1.240 47 V HN 1.027 nan 8.190 nan 0.000 0.444 48 Q N 0.983 120.869 119.800 0.144 0.000 2.759 48 Q HA 0.331 4.671 4.340 -0.000 0.000 0.225 48 Q C -2.241 173.836 176.000 0.129 0.000 0.823 48 Q CA -0.478 55.403 55.803 0.131 0.000 0.828 48 Q CB 1.059 29.856 28.738 0.099 0.000 1.425 48 Q HN 0.512 nan 8.270 nan 0.000 0.449 49 L N 2.013 123.319 121.223 0.138 0.000 2.334 49 L HA 0.745 5.085 4.340 -0.000 0.000 0.277 49 L C 0.865 177.804 176.870 0.115 0.000 1.075 49 L CA -0.103 54.809 54.840 0.120 0.000 0.804 49 L CB 0.960 43.096 42.059 0.127 0.000 1.174 49 L HN 0.682 nan 8.230 nan 0.000 0.438 50 G N 0.452 109.305 108.800 0.089 0.000 2.434 50 G HA2 0.472 4.432 3.960 -0.000 0.000 0.330 50 G HA3 0.472 4.432 3.960 -0.000 0.000 0.330 50 G C -0.559 174.396 174.900 0.091 0.000 1.155 50 G CA -0.196 44.966 45.100 0.103 0.000 0.917 50 G HN 0.468 nan 8.290 nan 0.000 0.493 51 F N 0.633 120.607 119.950 0.040 0.000 2.393 51 F HA 0.438 4.965 4.527 -0.000 0.000 0.205 51 F C 1.061 176.878 175.800 0.028 0.000 1.104 51 F CA -0.483 57.538 58.000 0.035 0.000 1.070 51 F CB -0.307 38.712 39.000 0.032 0.000 1.368 51 F HN 0.189 nan 8.300 nan 0.000 0.607 52 L N 3.509 125.135 121.223 0.673 0.000 3.022 52 L HA -0.072 4.268 4.340 -0.000 0.000 0.303 52 L C -1.841 175.119 176.870 0.150 0.000 1.081 52 L CA -0.323 54.748 54.840 0.385 0.000 1.164 52 L CB -1.244 40.986 42.059 0.285 0.000 1.559 52 L HN 0.160 nan 8.230 nan 0.000 0.422 53 P HA -0.235 nan 4.420 nan 0.000 0.205 53 P C -0.253 177.075 177.300 0.047 0.000 1.046 53 P CA 1.019 64.138 63.100 0.033 0.000 0.968 53 P CB -0.203 31.501 31.700 0.006 0.000 0.753 54 Q N 0.973 120.799 119.800 0.044 0.000 3.405 54 Q HA -0.197 4.143 4.340 -0.000 0.000 0.402 54 Q C -0.731 175.292 176.000 0.039 0.000 1.085 54 Q CA 1.004 56.830 55.803 0.039 0.000 1.182 54 Q CB -1.214 27.548 28.738 0.041 0.000 1.168 54 Q HN 0.390 nan 8.270 nan 0.000 0.513 55 N N 3.028 121.746 118.700 0.030 0.000 4.868 55 N HA 0.064 4.804 4.740 -0.000 0.000 0.158 55 N C -2.913 172.610 175.510 0.022 0.000 1.236 55 N CA -0.730 52.337 53.050 0.027 0.000 0.953 55 N CB 0.949 39.455 38.487 0.031 0.000 1.653 55 N HN 0.426 nan 8.380 nan 0.000 0.933 56 P HA 0.053 nan 4.420 nan 0.000 0.237 56 P C -0.863 176.446 177.300 0.015 0.000 1.701 56 P CA 0.321 63.430 63.100 0.015 0.000 0.955 56 P CB -0.239 31.469 31.700 0.013 0.000 1.937 57 K N 1.123 121.532 120.400 0.016 0.000 6.691 57 K HA -0.193 4.127 4.320 -0.000 0.000 0.741 57 K C 0.151 176.760 176.600 0.015 0.000 2.096 57 K CA 0.559 56.856 56.287 0.016 0.000 1.671 57 K CB -0.692 31.816 32.500 0.013 0.000 1.891 57 K HN 0.295 nan 8.250 nan 0.000 0.314 58 R N 1.953 122.463 120.500 0.017 0.000 2.371 58 R HA 0.039 4.378 4.340 -0.000 0.000 0.261 58 R C 0.973 177.283 176.300 0.016 0.000 0.768 58 R CA 0.231 56.340 56.100 0.015 0.000 0.992 58 R CB 0.082 30.392 30.300 0.016 0.000 1.687 58 R HN 0.258 nan 8.270 nan 0.000 0.463 59 V N 2.440 122.366 119.914 0.019 0.000 2.568 59 V HA -0.299 3.820 4.120 -0.000 0.000 0.253 59 V C 0.644 176.747 176.094 0.016 0.000 1.072 59 V CA 2.402 64.715 62.300 0.020 0.000 1.084 59 V CB -0.804 31.034 31.823 0.024 0.000 0.676 59 V HN 0.722 nan 8.190 nan 0.000 0.469 60 N N 0.414 119.122 118.700 0.014 0.000 1.177 60 N HA -0.436 4.304 4.740 -0.000 0.000 0.103 60 N C 1.225 176.741 175.510 0.010 0.000 0.767 60 N CA 2.401 55.457 53.050 0.010 0.000 0.829 60 N CB -1.378 37.114 38.487 0.008 0.000 0.988 60 N HN 0.475 nan 8.380 nan 0.000 0.668 61 R N 0.802 121.306 120.500 0.006 0.000 2.196 61 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 61 R C -1.043 175.260 176.300 0.004 0.000 1.121 61 R CA 2.414 58.516 56.100 0.003 0.000 0.930 61 R CB -1.949 28.351 30.300 -0.000 0.000 0.890 61 R HN 0.793 nan 8.270 nan 0.000 0.435 62 P HA 0.023 nan 4.420 nan 0.000 0.230 62 P C 0.279 177.591 177.300 0.019 0.000 1.791 62 P CA 0.276 63.380 63.100 0.007 0.000 1.020 62 P CB 0.326 32.029 31.700 0.006 0.000 1.977 63 L N 1.301 122.537 121.223 0.022 0.000 2.456 63 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 63 L C 1.221 178.118 176.870 0.045 0.000 1.148 63 L CA 0.417 55.276 54.840 0.031 0.000 0.825 63 L CB -0.363 41.714 42.059 0.030 0.000 0.937 63 L HN 0.194 nan 8.230 nan 0.000 0.450 64 K N 1.152 121.578 120.400 0.044 0.000 4.298 64 K HA -0.224 4.096 4.320 -0.000 0.000 0.272 64 K C 0.764 177.427 176.600 0.106 0.000 0.757 64 K CA 0.370 56.700 56.287 0.071 0.000 0.665 64 K CB -1.143 31.387 32.500 0.051 0.000 1.918 64 K HN 0.559 nan 8.250 nan 0.000 0.412 65 G N 0.527 109.391 108.800 0.107 0.000 3.233 65 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.227 65 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.227 65 G C 0.716 175.703 174.900 0.145 0.000 1.175 65 G CA 0.250 45.412 45.100 0.103 0.000 0.781 65 G HN 0.770 nan 8.290 nan 0.000 0.542 66 H N -0.300 118.808 119.070 0.063 0.000 2.538 66 H HA -0.025 4.531 4.556 -0.000 0.000 0.294 66 H C -0.519 174.935 175.328 0.210 0.000 1.083 66 H CA 0.719 56.808 56.048 0.067 0.000 1.233 66 H CB -0.192 29.556 29.762 -0.024 0.000 1.360 66 H HN 0.176 nan 8.280 nan 0.000 0.571 67 F N -1.933 117.959 119.950 -0.097 0.000 2.581 67 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 67 F C 0.992 176.747 175.800 -0.075 0.000 1.113 67 F CA -1.112 56.806 58.000 -0.138 0.000 0.935 67 F CB 0.773 39.720 39.000 -0.089 0.000 1.232 67 F HN 0.028 nan 8.300 nan 0.000 0.445 68 A N 3.913 126.660 122.820 -0.122 0.000 1.863 68 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 68 A C 1.905 179.449 177.584 -0.067 0.000 1.233 68 A CA 2.344 54.309 52.037 -0.120 0.000 0.655 68 A CB -0.550 18.313 19.000 -0.228 0.000 0.839 68 A HN 0.718 nan 8.150 nan 0.000 0.454 69 K N 0.307 120.649 120.400 -0.097 0.000 2.589 69 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 69 K C 1.772 178.378 176.600 0.009 0.000 1.040 69 K CA 0.769 57.027 56.287 -0.049 0.000 0.950 69 K CB -0.578 31.885 32.500 -0.063 0.000 0.781 69 K HN 0.536 nan 8.250 nan 0.000 0.486 70 A N 1.299 124.150 122.820 0.051 0.000 1.954 70 A HA -0.192 4.127 4.320 -0.000 0.000 0.222 70 A C 1.709 179.316 177.584 0.037 0.000 1.199 70 A CA 1.561 53.640 52.037 0.070 0.000 0.657 70 A CB -1.495 17.557 19.000 0.086 0.000 0.823 70 A HN 0.416 nan 8.150 nan 0.000 0.463 71 G N -0.664 108.147 108.800 0.019 0.000 2.020 71 G HA2 0.090 4.050 3.960 -0.000 0.000 0.237 71 G HA3 0.090 4.050 3.960 -0.000 0.000 0.237 71 G C 0.353 175.261 174.900 0.014 0.000 0.652 71 G CA 0.461 45.566 45.100 0.008 0.000 1.014 71 G HN 1.564 nan 8.290 nan 0.000 0.383 72 V N -0.454 119.473 119.914 0.021 0.000 4.273 72 V HA -0.221 3.898 4.120 -0.000 0.000 0.450 72 V C 0.947 177.059 176.094 0.030 0.000 0.683 72 V CA 1.189 63.504 62.300 0.025 0.000 1.815 72 V CB -1.276 30.559 31.823 0.020 0.000 2.190 72 V HN 0.999 nan 8.190 nan 0.000 0.492 73 E N 6.782 127.005 120.200 0.039 0.000 2.537 73 E HA 0.128 4.477 4.350 -0.000 0.000 0.269 73 E C -1.536 175.095 176.600 0.050 0.000 1.038 73 E CA -0.229 56.200 56.400 0.047 0.000 0.977 73 E CB 0.281 30.011 29.700 0.050 0.000 0.973 73 E HN 0.638 nan 8.360 nan 0.000 0.456 74 P HA -0.001 nan 4.420 nan 0.000 0.281 74 P C 0.560 177.912 177.300 0.087 0.000 1.249 74 P CA -0.314 62.839 63.100 0.088 0.000 0.810 74 P CB 1.141 32.918 31.700 0.129 0.000 1.008 75 V N 2.554 122.521 119.914 0.089 0.000 2.220 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 75 V C 1.673 177.805 176.094 0.063 0.000 1.053 75 V CA 1.929 64.269 62.300 0.067 0.000 1.019 75 V CB -1.001 30.860 31.823 0.063 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.455 76 R N 0.874 121.417 120.500 0.072 0.000 2.605 76 R HA 0.140 4.480 4.340 -0.000 0.000 0.271 76 R C 0.804 177.158 176.300 0.090 0.000 1.418 76 R CA -0.188 55.945 56.100 0.055 0.000 1.102 76 R CB -0.535 29.770 30.300 0.009 0.000 1.131 76 R HN 0.314 nan 8.270 nan 0.000 0.554 77 I N 1.779 122.390 120.570 0.068 0.000 4.892 77 I HA -0.408 3.762 4.170 -0.000 0.000 0.041 77 I C 0.463 176.638 176.117 0.097 0.000 0.636 77 I CA 1.711 63.054 61.300 0.072 0.000 0.383 77 I CB -1.566 36.464 38.000 0.051 0.000 0.415 77 I HN 0.436 nan 8.210 nan 0.000 0.188 78 L N -1.937 119.339 121.223 0.088 0.000 2.789 78 L HA 0.705 5.045 4.340 -0.000 0.000 0.254 78 L C -0.690 176.233 176.870 0.089 0.000 0.952 78 L CA -0.798 54.104 54.840 0.104 0.000 0.942 78 L CB 1.346 43.464 42.059 0.098 0.000 1.502 78 L HN 0.376 nan 8.230 nan 0.000 0.425 79 R N -0.103 120.458 120.500 0.101 0.000 2.836 79 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 79 R C -0.835 175.530 176.300 0.109 0.000 1.010 79 R CA -0.799 55.355 56.100 0.090 0.000 0.930 79 R CB 1.775 32.118 30.300 0.072 0.000 1.218 79 R HN 0.811 nan 8.270 nan 0.000 0.473 80 E N 1.151 121.417 120.200 0.109 0.000 2.351 80 E HA 0.255 4.605 4.350 -0.000 0.000 0.255 80 E C 0.252 176.930 176.600 0.131 0.000 1.188 80 E CA -0.488 55.995 56.400 0.139 0.000 0.940 80 E CB 0.854 30.651 29.700 0.161 0.000 1.094 80 E HN 0.287 nan 8.360 nan 0.000 0.474 81 I N 0.887 121.556 120.570 0.165 0.000 4.147 81 I HA 0.083 4.253 4.170 -0.000 0.000 0.329 81 I C 0.639 176.824 176.117 0.113 0.000 1.424 81 I CA -0.003 61.360 61.300 0.104 0.000 1.127 81 I CB -0.231 37.822 38.000 0.089 0.000 1.128 81 I HN 0.563 nan 8.210 nan 0.000 0.417 82 R N 1.618 122.216 120.500 0.163 0.000 3.748 82 R HA -0.293 4.047 4.340 -0.000 0.000 0.513 82 R C -0.473 175.954 176.300 0.211 0.000 0.241 82 R CA 1.336 57.544 56.100 0.180 0.000 1.601 82 R CB -1.177 29.181 30.300 0.096 0.000 0.984 82 R HN 0.142 nan 8.270 nan 0.000 0.573 83 D N 0.565 121.072 120.400 0.179 0.000 2.899 83 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 83 D C -0.351 176.114 176.300 0.274 0.000 1.320 83 D CA 1.782 55.892 54.000 0.185 0.000 0.929 83 D CB -0.501 40.376 40.800 0.128 0.000 1.148 83 D HN 0.365 nan 8.370 nan 0.000 0.571 84 F N 2.030 122.010 119.950 0.050 0.000 2.780 84 F HA 0.274 4.801 4.527 -0.000 0.000 0.320 84 F C -1.937 173.880 175.800 0.028 0.000 1.118 84 F CA -0.946 57.075 58.000 0.034 0.000 0.964 84 F CB 1.039 40.062 39.000 0.038 0.000 1.249 84 F HN 0.186 nan 8.300 nan 0.000 0.455 85 N N 5.620 124.070 118.700 -0.416 0.000 3.193 85 N HA 0.254 4.994 4.740 -0.000 0.000 0.234 85 N C -2.879 172.348 175.510 -0.471 0.000 1.267 85 N CA -0.622 52.192 53.050 -0.393 0.000 0.875 85 N CB 2.237 40.639 38.487 -0.141 0.000 1.592 85 N HN 0.538 nan 8.380 nan 0.000 0.648 86 P HA 0.218 nan 4.420 nan 0.000 0.338 86 P C -0.610 176.557 177.300 -0.221 0.000 1.417 86 P CA 0.316 63.177 63.100 -0.397 0.000 0.868 86 P CB 0.537 31.988 31.700 -0.415 0.000 2.131 87 E N -0.960 119.133 120.200 -0.178 0.000 3.312 87 E HA 0.404 4.754 4.350 -0.000 0.000 0.215 87 E C 0.552 177.070 176.600 -0.138 0.000 1.160 87 E CA -0.715 55.606 56.400 -0.132 0.000 1.267 87 E CB -0.702 28.934 29.700 -0.106 0.000 1.361 87 E HN 0.557 nan 8.360 nan 0.000 0.433 88 G N 2.632 111.343 108.800 -0.149 0.000 2.042 88 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 88 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 88 G C -0.169 174.614 174.900 -0.195 0.000 0.736 88 G CA 1.267 46.261 45.100 -0.175 0.000 0.950 88 G HN 0.606 nan 8.290 nan 0.000 0.402 89 D N -0.309 120.000 120.400 -0.152 0.000 3.118 89 D HA 0.325 4.965 4.640 -0.000 0.000 0.259 89 D C 0.238 176.475 176.300 -0.105 0.000 1.292 89 D CA 0.314 54.232 54.000 -0.137 0.000 0.784 89 D CB -0.407 40.319 40.800 -0.123 0.000 1.413 89 D HN 0.261 nan 8.370 nan 0.000 0.583 90 T N -0.103 114.395 114.554 -0.093 0.000 0.546 90 T HA -0.124 4.226 4.350 -0.000 0.000 0.773 90 T C 0.110 174.776 174.700 -0.057 0.000 0.992 90 T CA 0.496 62.555 62.100 -0.068 0.000 4.074 90 T CB -0.390 68.435 68.868 -0.072 0.000 2.301 90 T HN 0.199 nan 8.240 nan 0.000 0.397 91 V N 5.167 125.064 119.914 -0.028 0.000 2.498 91 V HA 0.521 4.641 4.120 -0.000 0.000 0.279 91 V C 1.448 177.533 176.094 -0.015 0.000 1.048 91 V CA 0.182 62.482 62.300 -0.001 0.000 0.967 91 V CB 1.347 33.231 31.823 0.102 0.000 0.988 91 V HN 1.195 nan 8.190 nan 0.000 0.473 92 T N 2.480 117.018 114.554 -0.026 0.000 3.210 92 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 92 T C 0.774 175.460 174.700 -0.024 0.000 1.229 92 T CA 0.078 62.160 62.100 -0.030 0.000 0.920 92 T CB 0.980 69.828 68.868 -0.033 0.000 2.279 92 T HN 0.196 nan 8.240 nan 0.000 0.552 93 V N -0.192 119.714 119.914 -0.013 0.000 3.431 93 V HA 0.233 4.353 4.120 -0.000 0.000 0.255 93 V C 2.356 178.449 176.094 -0.001 0.000 1.403 93 V CA 0.202 62.515 62.300 0.020 0.000 1.101 93 V CB -0.270 31.595 31.823 0.070 0.000 0.891 93 V HN 0.722 nan 8.190 nan 0.000 0.446 94 E N 1.270 121.463 120.200 -0.011 0.000 2.352 94 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 94 E C 1.937 178.511 176.600 -0.043 0.000 1.024 94 E CA 1.382 57.777 56.400 -0.008 0.000 0.842 94 E CB -0.193 29.498 29.700 -0.014 0.000 0.753 94 E HN 0.555 nan 8.360 nan 0.000 0.508 95 I N -0.505 119.978 120.570 -0.145 0.000 2.335 95 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 95 I C 0.439 176.372 176.117 -0.307 0.000 1.129 95 I CA 0.971 62.096 61.300 -0.292 0.000 1.402 95 I CB -1.144 36.541 38.000 -0.526 0.000 1.069 95 I HN -0.068 nan 8.210 nan 0.000 0.424 96 F N 3.067 123.034 119.950 0.028 0.000 2.334 96 F HA 0.431 4.958 4.527 -0.000 0.000 0.367 96 F C 0.779 176.588 175.800 0.016 0.000 1.115 96 F CA -1.114 56.898 58.000 0.019 0.000 1.116 96 F CB 0.526 39.535 39.000 0.014 0.000 1.230 96 F HN -0.161 nan 8.300 nan 0.000 0.484 97 K N 4.565 125.103 120.400 0.232 0.000 2.205 97 K HA 0.314 4.634 4.320 -0.000 0.000 0.279 97 K C -2.453 174.208 176.600 0.102 0.000 1.027 97 K CA -1.769 54.596 56.287 0.130 0.000 0.932 97 K CB 0.775 33.331 32.500 0.092 0.000 1.032 97 K HN 0.202 nan 8.250 nan 0.000 0.466 98 P HA -0.112 nan 4.420 nan 0.000 0.250 98 P C 0.364 177.680 177.300 0.026 0.000 1.161 98 P CA 0.904 64.026 63.100 0.036 0.000 0.863 98 P CB 0.150 31.869 31.700 0.031 0.000 0.827 99 G N 2.509 111.316 108.800 0.010 0.000 3.505 99 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.210 99 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.210 99 G C -0.130 174.770 174.900 0.001 0.000 1.047 99 G CA -0.509 44.595 45.100 0.007 0.000 0.884 99 G HN 0.488 nan 8.290 nan 0.000 0.434 100 E N 1.249 121.457 120.200 0.013 0.000 2.438 100 E HA 0.471 4.821 4.350 -0.000 0.000 0.261 100 E C 0.048 176.619 176.600 -0.048 0.000 1.103 100 E CA -0.044 56.360 56.400 0.008 0.000 0.959 100 E CB 0.551 30.294 29.700 0.071 0.000 0.958 100 E HN 0.028 nan 8.360 nan 0.000 0.447 101 R N 1.105 121.579 120.500 -0.043 0.000 2.297 101 R HA 0.346 4.686 4.340 -0.000 0.000 0.308 101 R C -0.545 175.698 176.300 -0.095 0.000 1.029 101 R CA -0.682 55.378 56.100 -0.067 0.000 0.929 101 R CB 0.962 31.239 30.300 -0.038 0.000 1.046 101 R HN 0.491 nan 8.270 nan 0.000 0.461 102 V N -0.876 118.956 119.914 -0.136 0.000 3.001 102 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 102 V C -0.883 175.147 176.094 -0.106 0.000 1.099 102 V CA -1.048 61.157 62.300 -0.158 0.000 0.989 102 V CB 2.925 34.567 31.823 -0.302 0.000 1.040 102 V HN 0.522 nan 8.190 nan 0.000 0.434 103 D N 2.405 122.756 120.400 -0.081 0.000 2.381 103 D HA 0.551 5.191 4.640 -0.000 0.000 0.235 103 D C -0.493 175.774 176.300 -0.055 0.000 1.068 103 D CA -0.072 53.895 54.000 -0.056 0.000 0.832 103 D CB 1.856 42.635 40.800 -0.036 0.000 1.101 103 D HN 0.568 nan 8.370 nan 0.000 0.515 104 V N 2.221 122.101 119.914 -0.055 0.000 2.370 104 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 104 V C 0.659 176.730 176.094 -0.039 0.000 1.029 104 V CA -0.466 61.806 62.300 -0.047 0.000 0.870 104 V CB 1.497 33.287 31.823 -0.055 0.000 0.984 104 V HN 0.428 nan 8.190 nan 0.000 0.451 105 T N 3.537 118.072 114.554 -0.031 0.000 2.929 105 T HA 0.816 5.165 4.350 -0.000 0.000 0.284 105 T C 0.453 175.131 174.700 -0.036 0.000 1.014 105 T CA 0.083 62.164 62.100 -0.032 0.000 1.051 105 T CB 1.824 70.677 68.868 -0.024 0.000 1.028 105 T HN 1.085 nan 8.240 nan 0.000 0.485 106 G N 0.220 108.994 108.800 -0.043 0.000 2.634 106 G HA2 0.548 4.508 3.960 -0.000 0.000 0.309 106 G HA3 0.548 4.508 3.960 -0.000 0.000 0.309 106 G C -1.396 173.470 174.900 -0.057 0.000 1.299 106 G CA -0.557 44.513 45.100 -0.050 0.000 0.798 106 G HN 0.596 nan 8.290 nan 0.000 0.490 107 T N 1.498 116.015 114.554 -0.063 0.000 2.809 107 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 107 T C 0.511 175.161 174.700 -0.084 0.000 1.015 107 T CA -0.087 61.971 62.100 -0.070 0.000 0.954 107 T CB 0.652 69.484 68.868 -0.060 0.000 0.950 107 T HN 1.029 nan 8.240 nan 0.000 0.450 108 S N 4.395 120.029 115.700 -0.110 0.000 2.593 108 S HA 0.061 4.531 4.470 -0.000 0.000 0.300 108 S C 0.265 174.783 174.600 -0.136 0.000 1.267 108 S CA -0.449 57.666 58.200 -0.141 0.000 1.065 108 S CB -0.044 63.029 63.200 -0.212 0.000 0.807 108 S HN 0.570 nan 8.310 nan 0.000 0.499 109 K N 2.296 122.629 120.400 -0.112 0.000 2.530 109 K HA 0.041 4.360 4.320 -0.000 0.000 0.280 109 K C 0.891 177.411 176.600 -0.132 0.000 1.004 109 K CA 0.666 56.896 56.287 -0.095 0.000 1.071 109 K CB -0.096 32.363 32.500 -0.069 0.000 0.876 109 K HN 0.825 nan 8.250 nan 0.000 0.487 110 G N 2.858 111.594 108.800 -0.106 0.000 2.372 110 G HA2 0.019 3.978 3.960 -0.000 0.000 0.286 110 G HA3 0.019 3.978 3.960 -0.000 0.000 0.286 110 G C 0.509 175.348 174.900 -0.103 0.000 1.153 110 G CA -0.410 44.612 45.100 -0.130 0.000 0.985 110 G HN 0.616 nan 8.290 nan 0.000 0.429 111 R N 1.776 122.200 120.500 -0.128 0.000 2.299 111 R HA 0.259 4.598 4.340 -0.000 0.000 0.197 111 R C 1.797 178.096 176.300 -0.003 0.000 0.971 111 R CA 0.973 57.061 56.100 -0.020 0.000 1.030 111 R CB -0.010 30.359 30.300 0.115 0.000 0.932 111 R HN 0.939 nan 8.270 nan 0.000 0.477 112 G N 0.579 109.341 108.800 -0.064 0.000 2.642 112 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.231 112 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.231 112 G C -0.652 174.337 174.900 0.148 0.000 1.338 112 G CA -0.330 44.802 45.100 0.053 0.000 0.883 112 G HN 0.204 nan 8.290 nan 0.000 0.570 113 F N 2.801 122.780 119.950 0.049 0.000 2.552 113 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 113 F C 0.984 176.783 175.800 -0.003 0.000 1.257 113 F CA -0.568 57.460 58.000 0.047 0.000 1.058 113 F CB -0.603 38.429 39.000 0.054 0.000 1.288 113 F HN 1.021 nan 8.300 nan 0.000 0.627 114 A N 4.660 127.654 122.820 0.290 0.000 2.290 114 A HA 0.648 4.968 4.320 -0.000 0.000 0.310 114 A C 0.584 178.134 177.584 -0.056 0.000 1.202 114 A CA -0.060 51.989 52.037 0.019 0.000 0.837 114 A CB 0.295 19.264 19.000 -0.052 0.000 1.139 114 A HN 0.843 nan 8.150 nan 0.000 0.509 115 G N 0.275 108.961 108.800 -0.189 0.000 2.539 115 G HA2 0.444 4.404 3.960 -0.000 0.000 0.258 115 G HA3 0.444 4.404 3.960 -0.000 0.000 0.258 115 G C 0.285 175.079 174.900 -0.175 0.000 1.202 115 G CA -0.115 44.868 45.100 -0.194 0.000 0.851 115 G HN 1.321 nan 8.290 nan 0.000 0.556 116 V N 3.620 123.436 119.914 -0.163 0.000 2.928 116 V HA 0.178 4.298 4.120 -0.000 0.000 0.307 116 V C 1.155 177.137 176.094 -0.188 0.000 1.105 116 V CA 1.587 63.747 62.300 -0.233 0.000 1.223 116 V CB 0.504 32.026 31.823 -0.502 0.000 0.930 116 V HN 1.339 nan 8.190 nan 0.000 0.499 117 M N 3.643 123.172 119.600 -0.118 0.000 2.943 117 M HA -0.144 4.336 4.480 -0.000 0.000 0.224 117 M C 0.312 176.566 176.300 -0.077 0.000 0.515 117 M CA 1.712 57.015 55.300 0.004 0.000 0.796 117 M CB -1.185 31.439 32.600 0.039 0.000 2.885 117 M HN 0.875 nan 8.290 nan 0.000 0.509 118 K N -0.986 119.309 120.400 -0.175 0.000 1.960 118 K HA 0.164 4.484 4.320 -0.000 0.000 0.118 118 K C 1.007 177.257 176.600 -0.583 0.000 2.331 118 K CA 0.434 56.558 56.287 -0.272 0.000 1.182 118 K CB -0.361 32.001 32.500 -0.231 0.000 2.595 118 K HN 0.404 nan 8.250 nan 0.000 0.428 119 R N -0.307 119.828 120.500 -0.607 0.000 2.100 119 R HA 0.090 4.430 4.340 -0.000 0.000 0.220 119 R C 0.409 176.185 176.300 -0.873 0.000 1.091 119 R CA 1.294 56.810 56.100 -0.974 0.000 0.986 119 R CB 0.117 30.026 30.300 -0.653 0.000 0.888 119 R HN 0.222 nan 8.270 nan 0.000 0.444 120 W N 0.036 121.167 121.300 -0.282 0.000 1.948 120 W HA 0.328 4.988 4.660 -0.000 0.000 0.300 120 W C -0.463 176.093 176.519 0.062 0.000 0.890 120 W CA -0.765 56.514 57.345 -0.110 0.000 1.799 120 W CB -0.359 29.019 29.460 -0.137 0.000 1.073 120 W HN 0.023 nan 8.180 nan 0.000 0.499 121 N N 1.093 119.891 118.700 0.163 0.000 2.642 121 N HA -0.234 4.506 4.740 -0.000 0.000 0.269 121 N C -0.489 175.250 175.510 0.382 0.000 1.073 121 N CA 0.599 53.761 53.050 0.188 0.000 0.748 121 N CB -1.014 37.553 38.487 0.132 0.000 0.894 121 N HN -0.022 nan 8.380 nan 0.000 0.548 122 F N 0.018 120.002 119.950 0.057 0.000 2.294 122 F HA 0.683 5.210 4.527 0.000 0.000 0.319 122 F C 1.705 177.520 175.800 0.025 0.000 1.107 122 F CA -0.370 57.657 58.000 0.045 0.000 1.094 122 F CB 0.094 39.119 39.000 0.041 0.000 1.508 122 F HN 0.203 nan 8.300 nan 0.000 0.506 123 A N 0.176 123.072 122.820 0.127 0.000 1.901 123 A HA 0.462 4.782 4.320 -0.000 0.000 0.210 123 A C 1.296 178.932 177.584 0.087 0.000 1.208 123 A CA 0.999 53.063 52.037 0.045 0.000 0.644 123 A CB -1.200 17.771 19.000 -0.049 0.000 0.863 123 A HN 1.354 nan 8.150 nan 0.000 0.454 124 G N -1.693 107.183 108.800 0.127 0.000 2.562 124 G HA2 0.231 4.191 3.960 -0.000 0.000 0.250 124 G HA3 0.231 4.191 3.960 -0.000 0.000 0.250 124 G C 0.500 175.456 174.900 0.093 0.000 1.269 124 G CA -0.059 45.118 45.100 0.129 0.000 0.919 124 G HN 1.587 nan 8.290 nan 0.000 0.574 125 G N -0.015 108.847 108.800 0.102 0.000 2.667 125 G HA2 0.852 4.812 3.960 -0.000 0.000 0.310 125 G HA3 0.852 4.812 3.960 -0.000 0.000 0.310 125 G C -2.394 172.574 174.900 0.113 0.000 1.259 125 G CA -0.182 44.973 45.100 0.091 0.000 1.019 125 G HN 0.836 nan 8.290 nan 0.000 0.496 126 P HA 0.283 nan 4.420 nan 0.000 0.284 126 P C -0.471 176.936 177.300 0.178 0.000 1.253 126 P CA -0.332 62.841 63.100 0.122 0.000 0.800 126 P CB 2.085 33.855 31.700 0.116 0.000 0.961 127 D N 0.139 120.586 120.400 0.078 0.000 2.221 127 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 127 D C 1.473 177.821 176.300 0.081 0.000 0.982 127 D CA 1.634 55.606 54.000 -0.047 0.000 0.857 127 D CB 0.197 40.963 40.800 -0.057 0.000 0.934 127 D HN 0.522 nan 8.370 nan 0.000 0.475 128 S N -2.476 113.326 115.700 0.170 0.000 4.341 128 S HA 0.332 4.802 4.470 -0.000 0.000 0.223 128 S C 0.755 175.487 174.600 0.219 0.000 1.085 128 S CA 0.118 58.428 58.200 0.183 0.000 1.732 128 S CB 1.235 64.477 63.200 0.069 0.000 0.999 128 S HN 0.133 nan 8.310 nan 0.000 0.742 129 H N 0.670 119.795 119.070 0.093 0.000 1.452 129 H HA -0.233 4.323 4.556 -0.001 0.000 0.090 129 H C 1.391 176.756 175.328 0.063 0.000 1.207 129 H CA 2.285 58.372 56.048 0.065 0.000 1.901 129 H CB -1.722 28.066 29.762 0.044 0.000 2.257 129 H HN 0.881 nan 8.280 nan 0.000 0.961 130 G N 0.431 109.357 108.800 0.209 0.000 2.421 130 G HA2 0.326 4.285 3.960 -0.000 0.000 0.238 130 G HA3 0.326 4.285 3.960 -0.000 0.000 0.238 130 G C 0.346 175.291 174.900 0.076 0.000 1.544 130 G CA 0.329 45.493 45.100 0.106 0.000 1.044 130 G HN 0.848 nan 8.290 nan 0.000 0.537 131 A N -2.168 120.662 122.820 0.016 0.000 2.433 131 A HA 0.320 4.640 4.320 -0.000 0.000 0.250 131 A C 0.882 178.434 177.584 -0.055 0.000 1.113 131 A CA 0.513 52.539 52.037 -0.018 0.000 0.794 131 A CB 0.030 18.983 19.000 -0.077 0.000 1.067 131 A HN 0.838 nan 8.150 nan 0.000 0.510 132 H N -0.980 117.999 119.070 -0.152 0.000 3.078 132 H HA 0.299 4.855 4.556 -0.000 0.000 0.263 132 H C -0.112 175.013 175.328 -0.338 0.000 1.177 132 H CA 0.131 56.085 56.048 -0.157 0.000 1.128 132 H CB 0.238 30.080 29.762 0.133 0.000 1.623 132 H HN 0.648 nan 8.280 nan 0.000 0.592 133 K N 1.279 121.482 120.400 -0.327 0.000 3.167 133 K HA 0.232 4.552 4.320 -0.000 0.000 0.208 133 K C -0.741 175.662 176.600 -0.329 0.000 1.159 133 K CA -0.084 56.063 56.287 -0.234 0.000 1.018 133 K CB 0.051 32.483 32.500 -0.113 0.000 0.927 133 K HN 0.171 nan 8.250 nan 0.000 0.476 134 I N -2.652 117.662 120.570 -0.426 0.000 2.696 134 I HA 0.046 4.216 4.170 -0.000 0.000 0.311 134 I C 0.491 176.534 176.117 -0.124 0.000 1.500 134 I CA -0.428 60.729 61.300 -0.238 0.000 0.753 134 I CB -0.542 37.332 38.000 -0.210 0.000 2.017 134 I HN 0.088 nan 8.210 nan 0.000 0.702 135 H N 2.219 121.291 119.070 0.003 0.000 2.357 135 H HA 0.182 4.737 4.556 -0.000 0.000 0.301 135 H C 1.027 176.371 175.328 0.028 0.000 1.082 135 H CA 1.527 57.562 56.048 -0.021 0.000 1.342 135 H CB 0.217 29.915 29.762 -0.106 0.000 1.389 135 H HN 0.451 nan 8.280 nan 0.000 0.511 136 R N 0.558 121.165 120.500 0.178 0.000 2.586 136 R HA 0.158 4.498 4.340 -0.000 0.000 0.336 136 R C -0.127 176.186 176.300 0.022 0.000 1.060 136 R CA -0.174 55.972 56.100 0.076 0.000 1.079 136 R CB 0.709 31.014 30.300 0.008 0.000 1.317 136 R HN 0.283 nan 8.270 nan 0.000 0.568 137 H N 1.917 121.008 119.070 0.035 0.000 2.551 137 H HA 0.094 4.650 4.556 -0.000 0.000 0.358 137 H C -1.240 174.143 175.328 0.091 0.000 1.151 137 H CA -1.305 54.765 56.048 0.036 0.000 1.374 137 H CB 1.802 31.565 29.762 0.001 0.000 1.473 137 H HN -0.042 nan 8.280 nan 0.000 0.574 138 P HA -0.014 nan 4.420 nan 0.000 0.220 138 P C 0.840 178.266 177.300 0.209 0.000 1.152 138 P CA 1.355 64.608 63.100 0.255 0.000 0.812 138 P CB 1.019 32.823 31.700 0.173 0.000 0.792 139 G N 0.253 109.155 108.800 0.171 0.000 2.509 139 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 139 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 139 G C -0.062 174.886 174.900 0.079 0.000 1.152 139 G CA 0.107 45.267 45.100 0.101 0.000 0.951 139 G HN 0.566 nan 8.290 nan 0.000 0.559 140 S N 0.215 115.943 115.700 0.048 0.000 2.585 140 S HA 0.546 5.016 4.470 -0.000 0.000 0.273 140 S C 1.254 175.879 174.600 0.041 0.000 1.339 140 S CA 0.547 58.765 58.200 0.031 0.000 1.028 140 S CB 0.280 63.486 63.200 0.010 0.000 0.906 140 S HN 1.695 nan 8.310 nan 0.000 0.528 141 I N 0.368 120.951 120.570 0.021 0.000 3.820 141 I HA 0.630 4.799 4.170 -0.000 0.000 0.323 141 I C 0.263 176.357 176.117 -0.040 0.000 1.482 141 I CA -0.500 60.810 61.300 0.017 0.000 1.048 141 I CB 0.025 38.041 38.000 0.028 0.000 1.436 141 I HN 0.727 nan 8.210 nan 0.000 0.575 142 G N 1.059 109.828 108.800 -0.052 0.000 2.356 142 G HA2 0.311 4.271 3.960 -0.000 0.000 0.281 142 G HA3 0.311 4.271 3.960 -0.000 0.000 0.281 142 G C -2.006 172.850 174.900 -0.073 0.000 1.246 142 G CA -0.720 44.314 45.100 -0.109 0.000 0.889 142 G HN 0.352 nan 8.290 nan 0.000 0.486 143 N N -0.983 117.664 118.700 -0.089 0.000 2.906 143 N HA 0.594 5.334 4.740 -0.000 0.000 0.327 143 N C 0.593 176.075 175.510 -0.048 0.000 1.344 143 N CA -1.073 51.945 53.050 -0.054 0.000 0.823 143 N CB 1.601 40.059 38.487 -0.048 0.000 1.351 143 N HN 0.327 nan 8.380 nan 0.000 0.604 144 R N 0.778 121.259 120.500 -0.033 0.000 1.523 144 R HA 0.209 4.548 4.340 -0.000 0.000 0.081 144 R C 1.196 177.477 176.300 -0.031 0.000 0.519 144 R CA -0.083 56.001 56.100 -0.028 0.000 2.012 144 R CB -0.198 30.091 30.300 -0.019 0.000 0.617 144 R HN 0.441 nan 8.270 nan 0.000 0.747 145 K N 0.998 121.384 120.400 -0.024 0.000 2.094 145 K HA -0.095 4.225 4.320 -0.000 0.000 0.220 145 K C 0.630 177.213 176.600 -0.027 0.000 0.919 145 K CA 1.361 57.634 56.287 -0.023 0.000 1.034 145 K CB -1.240 31.251 32.500 -0.016 0.000 0.810 145 K HN 0.774 nan 8.250 nan 0.000 0.603 146 T N 2.014 116.556 114.554 -0.019 0.000 2.658 146 T HA -0.057 4.293 4.350 -0.000 0.000 0.252 146 T C -1.275 173.411 174.700 -0.023 0.000 1.021 146 T CA -0.720 61.371 62.100 -0.015 0.000 1.169 146 T CB 0.271 69.136 68.868 -0.006 0.000 1.015 146 T HN 0.241 nan 8.240 nan 0.000 0.489 147 P HA 0.098 nan 4.420 nan 0.000 0.217 147 P C 1.388 178.665 177.300 -0.039 0.000 1.151 147 P CA 1.647 64.728 63.100 -0.032 0.000 0.828 147 P CB -0.425 31.249 31.700 -0.044 0.000 0.788 148 G N 0.180 108.946 108.800 -0.058 0.000 2.238 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 148 G C 0.550 175.413 174.900 -0.063 0.000 0.996 148 G CA 0.261 45.331 45.100 -0.051 0.000 0.632 148 G HN 0.633 nan 8.290 nan 0.000 0.503 149 R N -0.795 119.653 120.500 -0.086 0.000 2.936 149 R HA 0.891 5.231 4.340 -0.000 0.000 0.218 149 R C -0.748 175.461 176.300 -0.151 0.000 1.528 149 R CA -0.594 55.453 56.100 -0.088 0.000 1.005 149 R CB 0.994 31.258 30.300 -0.060 0.000 2.099 149 R HN 0.326 nan 8.270 nan 0.000 0.527 150 V N 0.605 120.436 119.914 -0.139 0.000 2.760 150 V HA 0.274 4.394 4.120 -0.000 0.000 0.309 150 V C -1.209 174.811 176.094 -0.123 0.000 1.077 150 V CA -0.985 61.195 62.300 -0.200 0.000 0.910 150 V CB 1.732 33.498 31.823 -0.094 0.000 1.008 150 V HN 0.470 nan 8.190 nan 0.000 0.424 151 Y N 2.577 122.871 120.300 -0.010 0.000 2.805 151 Y HA 0.143 4.693 4.550 -0.000 0.000 0.337 151 Y C 0.663 176.555 175.900 -0.014 0.000 1.252 151 Y CA 0.122 58.213 58.100 -0.014 0.000 1.515 151 Y CB 0.135 38.581 38.460 -0.023 0.000 1.305 151 Y HN 0.601 nan 8.280 nan 0.000 0.600 152 K N 1.183 121.689 120.400 0.176 0.000 2.120 152 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 152 K C 0.689 177.336 176.600 0.077 0.000 1.024 152 K CA 0.341 56.683 56.287 0.092 0.000 0.906 152 K CB 0.320 32.860 32.500 0.068 0.000 1.051 152 K HN 0.835 nan 8.250 nan 0.000 0.491 153 G N 2.087 110.918 108.800 0.051 0.000 2.393 153 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.299 153 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.299 153 G C -0.438 174.457 174.900 -0.008 0.000 0.990 153 G CA 0.957 46.075 45.100 0.030 0.000 1.118 153 G HN 0.589 nan 8.290 nan 0.000 0.513 154 K N -0.237 120.161 120.400 -0.003 0.000 2.095 154 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 154 K C 0.613 177.092 176.600 -0.202 0.000 0.977 154 K CA -0.736 55.523 56.287 -0.047 0.000 0.900 154 K CB 0.625 33.139 32.500 0.023 0.000 1.060 154 K HN 0.166 nan 8.250 nan 0.000 0.449 155 K N 3.118 123.282 120.400 -0.392 0.000 2.276 155 K HA 0.306 4.625 4.320 -0.000 0.000 0.285 155 K C -0.428 175.915 176.600 -0.427 0.000 1.062 155 K CA 0.097 55.849 56.287 -0.891 0.000 0.918 155 K CB 0.802 32.516 32.500 -1.310 0.000 1.055 155 K HN 0.498 nan 8.250 nan 0.000 0.477 156 M N 1.101 120.671 119.600 -0.051 0.000 2.779 156 M HA 0.432 4.912 4.480 -0.000 0.000 0.277 156 M C -0.596 175.873 176.300 0.281 0.000 1.284 156 M CA -1.174 54.170 55.300 0.073 0.000 0.801 156 M CB 1.673 34.317 32.600 0.073 0.000 1.712 156 M HN 0.570 nan 8.290 nan 0.000 0.453 157 A N 0.442 123.362 122.820 0.168 0.000 2.448 157 A HA 0.738 5.058 4.320 -0.000 0.000 0.239 157 A C 0.354 178.183 177.584 0.409 0.000 1.080 157 A CA 0.711 52.886 52.037 0.231 0.000 0.779 157 A CB -0.238 18.843 19.000 0.136 0.000 1.026 157 A HN 1.075 nan 8.150 nan 0.000 0.499 158 G N -0.779 108.382 108.800 0.602 0.000 2.336 158 G HA2 0.338 4.297 3.960 -0.000 0.000 0.300 158 G HA3 0.338 4.297 3.960 -0.000 0.000 0.300 158 G C -0.764 174.274 174.900 0.229 0.000 1.375 158 G CA -0.489 44.769 45.100 0.262 0.000 0.885 158 G HN 1.171 nan 8.290 nan 0.000 0.599 159 H N -0.461 118.558 119.070 -0.085 0.000 3.001 159 H HA 0.320 4.876 4.556 -0.000 0.000 0.334 159 H C -1.229 174.154 175.328 0.092 0.000 1.034 159 H CA 1.213 57.263 56.048 0.004 0.000 1.420 159 H CB 0.608 30.318 29.762 -0.087 0.000 1.405 159 H HN 0.655 nan 8.280 nan 0.000 0.593 160 Y N 4.113 124.159 120.300 -0.423 0.000 2.399 160 Y HA 0.405 4.955 4.550 0.000 0.000 0.327 160 Y C -0.421 175.249 175.900 -0.384 0.000 1.111 160 Y CA 0.546 58.450 58.100 -0.327 0.000 1.047 160 Y CB 0.959 39.266 38.460 -0.254 0.000 1.259 160 Y HN 1.052 nan 8.280 nan 0.000 0.434 161 G N 2.665 110.945 108.800 -0.867 0.000 2.352 161 G HA2 0.421 4.381 3.960 -0.000 0.000 0.324 161 G HA3 0.421 4.381 3.960 -0.000 0.000 0.324 161 G C -0.107 174.568 174.900 -0.376 0.000 1.249 161 G CA -0.225 44.476 45.100 -0.665 0.000 1.053 161 G HN 2.031 nan 8.290 nan 0.000 0.492 162 A N -0.232 122.444 122.820 -0.239 0.000 2.046 162 A HA 0.345 4.665 4.320 -0.000 0.000 0.265 162 A C 0.637 178.169 177.584 -0.087 0.000 1.343 162 A CA 3.422 55.395 52.037 -0.107 0.000 0.749 162 A CB -1.621 17.385 19.000 0.011 0.000 1.171 162 A HN 2.528 nan 8.150 nan 0.000 0.316 163 E N -1.228 118.903 120.200 -0.115 0.000 2.331 163 E HA 0.495 4.845 4.350 -0.000 0.000 0.263 163 E C -0.241 176.307 176.600 -0.086 0.000 1.224 163 E CA -1.003 55.345 56.400 -0.087 0.000 0.898 163 E CB 0.284 29.930 29.700 -0.090 0.000 1.591 163 E HN 0.445 nan 8.360 nan 0.000 0.463 164 R N 1.403 121.863 120.500 -0.066 0.000 2.387 164 R HA 0.302 4.642 4.340 -0.000 0.000 0.321 164 R C -1.072 175.194 176.300 -0.057 0.000 1.174 164 R CA -0.026 56.041 56.100 -0.054 0.000 1.002 164 R CB -0.105 30.173 30.300 -0.037 0.000 1.028 164 R HN 0.310 nan 8.270 nan 0.000 0.482 165 V N 2.972 122.850 119.914 -0.060 0.000 2.715 165 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 165 V C -0.034 176.034 176.094 -0.043 0.000 1.054 165 V CA -0.642 61.625 62.300 -0.055 0.000 0.928 165 V CB 2.384 34.167 31.823 -0.067 0.000 1.007 165 V HN 0.688 nan 8.190 nan 0.000 0.437 166 T N 2.164 116.697 114.554 -0.035 0.000 3.428 166 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 166 T C -0.529 174.154 174.700 -0.028 0.000 1.323 166 T CA -0.176 61.905 62.100 -0.031 0.000 1.647 166 T CB 0.944 69.797 68.868 -0.025 0.000 0.871 166 T HN 0.474 nan 8.240 nan 0.000 0.627 167 V N 4.807 124.702 119.914 -0.032 0.000 2.540 167 V HA 0.326 4.445 4.120 -0.000 0.000 0.297 167 V C 0.193 176.267 176.094 -0.032 0.000 1.024 167 V CA 0.378 62.660 62.300 -0.030 0.000 1.105 167 V CB 0.041 31.844 31.823 -0.033 0.000 0.938 167 V HN 0.680 nan 8.190 nan 0.000 0.482 168 M N 5.360 124.944 119.600 -0.027 0.000 2.494 168 M HA 0.405 4.885 4.480 -0.000 0.000 0.300 168 M C 1.090 177.370 176.300 -0.033 0.000 1.189 168 M CA -0.375 54.907 55.300 -0.030 0.000 0.982 168 M CB 0.790 33.377 32.600 -0.022 0.000 1.534 168 M HN 0.744 nan 8.290 nan 0.000 0.488 169 N N -0.325 118.353 118.700 -0.038 0.000 2.828 169 N HA -0.160 4.579 4.740 -0.000 0.000 0.248 169 N C -1.136 174.344 175.510 -0.050 0.000 1.044 169 N CA 0.258 53.285 53.050 -0.039 0.000 0.851 169 N CB -1.018 37.453 38.487 -0.026 0.000 1.136 169 N HN 0.445 nan 8.380 nan 0.000 0.572 170 L N 1.136 122.323 121.223 -0.061 0.000 2.516 170 L HA 0.054 4.394 4.340 -0.000 0.000 0.288 170 L C 1.130 177.953 176.870 -0.079 0.000 1.246 170 L CA 1.065 55.865 54.840 -0.066 0.000 0.844 170 L CB 0.242 42.257 42.059 -0.074 0.000 1.106 170 L HN 0.172 nan 8.230 nan 0.000 0.509 171 E N 1.236 121.395 120.200 -0.068 0.000 2.191 171 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 171 E C -1.394 175.158 176.600 -0.080 0.000 0.972 171 E CA -0.795 55.564 56.400 -0.069 0.000 0.804 171 E CB 1.498 31.172 29.700 -0.044 0.000 1.110 171 E HN 0.329 nan 8.360 nan 0.000 0.394 172 V N 5.726 125.583 119.914 -0.095 0.000 2.389 172 V HA 0.019 4.139 4.120 -0.000 0.000 0.264 172 V C 1.130 177.197 176.094 -0.045 0.000 1.049 172 V CA -0.187 62.059 62.300 -0.091 0.000 0.932 172 V CB 1.045 32.794 31.823 -0.123 0.000 1.011 172 V HN 0.684 nan 8.190 nan 0.000 0.475 173 V N 2.772 122.664 119.914 -0.036 0.000 2.535 173 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 173 V C 0.520 176.611 176.094 -0.005 0.000 1.045 173 V CA 1.164 63.453 62.300 -0.018 0.000 1.058 173 V CB -0.180 31.631 31.823 -0.020 0.000 0.689 173 V HN 0.924 nan 8.190 nan 0.000 0.461 174 D N -1.506 118.891 120.400 -0.005 0.000 2.878 174 D HA 0.351 4.991 4.640 -0.000 0.000 0.211 174 D C -1.581 174.730 176.300 0.018 0.000 1.271 174 D CA -0.110 53.897 54.000 0.011 0.000 0.845 174 D CB 2.502 43.309 40.800 0.012 0.000 1.679 174 D HN -0.082 nan 8.370 nan 0.000 0.536 175 V N 4.560 124.496 119.914 0.036 0.000 2.448 175 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 175 V C -0.632 175.490 176.094 0.047 0.000 1.025 175 V CA -0.524 61.809 62.300 0.054 0.000 0.859 175 V CB 1.294 33.172 31.823 0.091 0.000 0.988 175 V HN 0.519 nan 8.190 nan 0.000 0.431 176 I N 9.860 130.457 120.570 0.044 0.000 2.412 176 I HA 0.392 4.561 4.170 -0.000 0.000 0.279 176 I C -1.317 174.823 176.117 0.040 0.000 1.063 176 I CA -1.689 59.633 61.300 0.037 0.000 1.193 176 I CB 1.822 39.840 38.000 0.030 0.000 1.370 176 I HN 0.522 nan 8.210 nan 0.000 0.479 177 P HA -0.228 nan 4.420 nan 0.000 0.217 177 P C 1.403 178.718 177.300 0.024 0.000 1.150 177 P CA 1.359 64.479 63.100 0.034 0.000 0.832 177 P CB 0.407 32.123 31.700 0.027 0.000 0.787 178 E N 1.096 121.309 120.200 0.021 0.000 2.217 178 E HA -0.268 4.082 4.350 -0.000 0.000 0.219 178 E C 1.700 178.310 176.600 0.016 0.000 1.070 178 E CA 2.449 58.859 56.400 0.016 0.000 0.889 178 E CB -0.812 28.898 29.700 0.017 0.000 0.768 178 E HN 0.210 nan 8.360 nan 0.000 0.465 179 E N -1.487 118.726 120.200 0.022 0.000 2.572 179 E HA 0.207 4.557 4.350 -0.000 0.000 0.220 179 E C -0.547 176.071 176.600 0.031 0.000 0.945 179 E CA 0.338 56.752 56.400 0.023 0.000 1.070 179 E CB 0.704 30.418 29.700 0.023 0.000 1.090 179 E HN 0.319 nan 8.360 nan 0.000 0.506 180 N N 0.492 119.214 118.700 0.035 0.000 2.920 180 N HA -0.130 4.610 4.740 -0.000 0.000 0.247 180 N C -1.408 174.141 175.510 0.064 0.000 1.123 180 N CA 0.322 53.401 53.050 0.048 0.000 0.711 180 N CB -0.909 37.604 38.487 0.044 0.000 1.065 180 N HN 0.087 nan 8.380 nan 0.000 0.554 181 L N 0.867 122.124 121.223 0.056 0.000 2.325 181 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 181 L C 0.172 177.075 176.870 0.056 0.000 1.023 181 L CA -0.642 54.229 54.840 0.052 0.000 0.811 181 L CB 1.525 43.605 42.059 0.035 0.000 1.249 181 L HN 0.165 nan 8.230 nan 0.000 0.431 182 L N 4.150 125.402 121.223 0.049 0.000 2.446 182 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 182 L C -1.236 175.636 176.870 0.002 0.000 0.975 182 L CA -0.341 54.521 54.840 0.037 0.000 0.848 182 L CB 1.541 43.633 42.059 0.055 0.000 1.225 182 L HN 0.291 nan 8.230 nan 0.000 0.410 183 L N 6.156 127.373 121.223 -0.010 0.000 2.257 183 L HA 0.617 4.957 4.340 -0.000 0.000 0.290 183 L C 0.082 176.924 176.870 -0.045 0.000 1.044 183 L CA -0.156 54.668 54.840 -0.025 0.000 0.810 183 L CB 1.423 43.471 42.059 -0.019 0.000 1.193 183 L HN 0.472 nan 8.230 nan 0.000 0.425 184 V N 0.523 120.406 119.914 -0.053 0.000 3.193 184 V HA 0.531 4.651 4.120 -0.000 0.000 0.320 184 V C 0.809 176.870 176.094 -0.055 0.000 1.112 184 V CA -1.230 61.031 62.300 -0.065 0.000 1.026 184 V CB 1.071 32.849 31.823 -0.076 0.000 1.128 184 V HN 0.448 nan 8.190 nan 0.000 0.452 185 K N 1.891 122.258 120.400 -0.055 0.000 3.256 185 K HA 0.206 4.526 4.320 -0.000 0.000 0.285 185 K C 0.938 177.510 176.600 -0.045 0.000 1.086 185 K CA 0.946 57.205 56.287 -0.047 0.000 1.125 185 K CB -0.975 31.500 32.500 -0.042 0.000 1.292 185 K HN 1.201 nan 8.250 nan 0.000 0.312 186 G N 1.023 109.795 108.800 -0.047 0.000 3.106 186 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.687 186 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.687 186 G C -0.291 174.584 174.900 -0.040 0.000 1.527 186 G CA 0.093 45.166 45.100 -0.044 0.000 1.058 186 G HN 0.966 nan 8.290 nan 0.000 0.561 187 A N -2.252 120.545 122.820 -0.038 0.000 1.799 187 A HA 0.351 4.671 4.320 -0.000 0.000 0.229 187 A C 0.433 177.994 177.584 -0.038 0.000 1.331 187 A CA 1.176 53.191 52.037 -0.035 0.000 0.677 187 A CB -1.497 17.485 19.000 -0.031 0.000 1.174 187 A HN 2.604 nan 8.150 nan 0.000 0.240 188 V N 5.139 125.029 119.914 -0.040 0.000 2.623 188 V HA 0.816 4.935 4.120 -0.000 0.000 0.304 188 V C -2.015 174.052 176.094 -0.045 0.000 1.054 188 V CA -1.256 61.018 62.300 -0.043 0.000 0.882 188 V CB 2.153 33.949 31.823 -0.045 0.000 1.002 188 V HN 0.941 nan 8.190 nan 0.000 0.424 189 P HA 0.235 nan 4.420 nan 0.000 0.273 189 P C 0.396 177.662 177.300 -0.057 0.000 1.248 189 P CA 1.584 64.651 63.100 -0.054 0.000 0.817 189 P CB 0.138 31.804 31.700 -0.057 0.000 0.995 190 G N -0.827 107.934 108.800 -0.065 0.000 2.819 190 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.682 190 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.682 190 G C -2.813 172.053 174.900 -0.057 0.000 1.481 190 G CA -0.423 44.639 45.100 -0.064 0.000 0.904 190 G HN 0.683 nan 8.290 nan 0.000 0.563 191 P HA 0.161 nan 4.420 nan 0.000 0.276 191 P C 0.304 177.577 177.300 -0.045 0.000 1.261 191 P CA -0.615 62.457 63.100 -0.046 0.000 0.800 191 P CB 0.713 32.386 31.700 -0.044 0.000 1.066 192 N N -0.811 117.866 118.700 -0.039 0.000 2.344 192 N HA 0.030 4.770 4.740 -0.000 0.000 0.236 192 N C 1.226 176.711 175.510 -0.041 0.000 1.279 192 N CA 1.122 54.150 53.050 -0.037 0.000 0.882 192 N CB -0.234 38.235 38.487 -0.029 0.000 1.110 192 N HN 0.753 nan 8.380 nan 0.000 0.436 193 G N 0.458 109.232 108.800 -0.043 0.000 2.244 193 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.274 193 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.274 193 G C 0.400 175.258 174.900 -0.070 0.000 1.002 193 G CA 0.501 45.570 45.100 -0.051 0.000 0.740 193 G HN 0.802 nan 8.290 nan 0.000 0.516 194 G N -1.264 107.493 108.800 -0.071 0.000 2.477 194 G HA2 0.647 4.607 3.960 -0.000 0.000 0.304 194 G HA3 0.647 4.607 3.960 -0.000 0.000 0.304 194 G C -0.103 174.734 174.900 -0.106 0.000 1.175 194 G CA -0.610 44.442 45.100 -0.080 0.000 0.907 194 G HN 0.897 nan 8.290 nan 0.000 0.509 195 L N 1.919 123.076 121.223 -0.111 0.000 2.433 195 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 195 L C 0.417 177.229 176.870 -0.098 0.000 1.128 195 L CA -0.198 54.561 54.840 -0.134 0.000 0.875 195 L CB 0.468 42.460 42.059 -0.112 0.000 1.171 195 L HN 0.432 nan 8.230 nan 0.000 0.463 196 V N 4.144 123.997 119.914 -0.101 0.000 3.046 196 V HA 0.736 4.856 4.120 -0.000 0.000 0.316 196 V C -0.509 175.572 176.094 -0.020 0.000 1.104 196 V CA -0.817 61.450 62.300 -0.055 0.000 1.006 196 V CB 1.958 33.753 31.823 -0.048 0.000 1.058 196 V HN 0.840 nan 8.190 nan 0.000 0.440 197 I N 0.948 121.518 120.570 -0.000 0.000 2.548 197 I HA 0.743 4.913 4.170 -0.000 0.000 0.287 197 I C -1.563 174.567 176.117 0.022 0.000 1.103 197 I CA -0.685 60.635 61.300 0.033 0.000 1.049 197 I CB 2.071 40.089 38.000 0.030 0.000 1.232 197 I HN 0.497 nan 8.210 nan 0.000 0.429 198 V N 7.448 127.391 119.914 0.049 0.000 2.407 198 V HA 0.603 4.723 4.120 -0.000 0.000 0.278 198 V C 0.221 176.359 176.094 0.072 0.000 1.037 198 V CA -0.217 62.099 62.300 0.027 0.000 0.900 198 V CB 1.501 33.342 31.823 0.030 0.000 0.983 198 V HN 0.816 nan 8.190 nan 0.000 0.459 199 R N 2.599 123.111 120.500 0.019 0.000 2.888 199 R HA 0.489 4.829 4.340 -0.000 0.000 0.264 199 R C -0.715 175.605 176.300 0.033 0.000 1.045 199 R CA -1.005 55.122 56.100 0.045 0.000 0.962 199 R CB 1.609 31.900 30.300 -0.014 0.000 1.210 199 R HN 0.754 nan 8.270 nan 0.000 0.479 200 E N 1.011 121.255 120.200 0.074 0.000 2.398 200 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 200 E C -0.315 176.291 176.600 0.010 0.000 1.046 200 E CA 0.054 56.495 56.400 0.068 0.000 0.908 200 E CB 0.912 30.660 29.700 0.080 0.000 0.963 200 E HN 0.461 nan 8.360 nan 0.000 0.431 201 T N 1.082 115.634 114.554 -0.003 0.000 3.018 201 T HA 0.276 4.626 4.350 -0.000 0.000 0.338 201 T C -0.376 174.324 174.700 0.000 0.000 1.208 201 T CA -0.277 61.816 62.100 -0.012 0.000 0.963 201 T CB 0.221 69.076 68.868 -0.022 0.000 1.697 201 T HN 0.420 nan 8.240 nan 0.000 0.560 202 K N 0.592 120.992 120.400 -0.001 0.000 3.098 202 K HA 0.301 4.620 4.320 -0.000 0.000 0.170 202 K C 0.151 176.753 176.600 0.004 0.000 1.106 202 K CA -0.419 55.870 56.287 0.004 0.000 0.864 202 K CB 1.070 33.572 32.500 0.003 0.000 1.047 202 K HN 0.380 nan 8.250 nan 0.000 0.609 203 K N 0.368 120.771 120.400 0.005 0.000 2.098 203 K HA 0.262 4.582 4.320 -0.000 0.000 0.203 203 K C 0.340 176.944 176.600 0.007 0.000 1.051 203 K CA 1.079 57.368 56.287 0.005 0.000 0.957 203 K CB 0.410 32.912 32.500 0.004 0.000 0.738 203 K HN 0.273 nan 8.250 nan 0.000 0.447 204 A N 0.000 122.826 122.820 0.010 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.044 52.037 0.011 0.000 0.836 204 A CB 0.000 19.006 19.000 0.011 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486