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 3pyt_1_D 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 0.000 176.068 176.300 -0.387 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.660 32.600 0.101 0.000 1.302 2 K N 0.532 120.553 120.400 -0.631 0.000 2.517 2 K HA 0.402 4.722 4.320 0.000 0.000 0.271 2 K C 0.653 176.890 176.600 -0.606 0.000 0.969 2 K CA 1.136 56.817 56.287 -1.011 0.000 0.932 2 K CB 0.055 32.151 32.500 -0.674 0.000 0.907 2 K HN 0.642 nan 8.250 nan 0.000 0.525 3 G N 0.181 108.691 108.800 -0.483 0.000 2.443 3 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 3 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 3 G C -2.066 172.908 174.900 0.123 0.000 1.613 3 G CA -0.775 44.334 45.100 0.015 0.000 0.879 3 G HN 0.516 nan 8.290 nan 0.000 0.632 4 I N 0.569 121.258 120.570 0.198 0.000 2.841 4 I HA 0.687 4.857 4.170 0.000 0.000 0.298 4 I C -1.127 175.125 176.117 0.225 0.000 1.304 4 I CA -1.103 60.309 61.300 0.187 0.000 1.019 4 I CB 1.876 39.972 38.000 0.160 0.000 1.282 4 I HN 0.573 nan 8.210 nan 0.000 0.432 5 L N 5.563 126.944 121.223 0.264 0.000 2.421 5 L HA 0.909 5.249 4.340 0.000 0.000 0.263 5 L C 0.578 177.814 176.870 0.609 0.000 1.122 5 L CA -0.360 54.720 54.840 0.399 0.000 0.804 5 L CB 0.775 43.189 42.059 0.591 0.000 1.150 5 L HN 0.879 nan 8.230 nan 0.000 0.457 6 G N 0.232 109.306 108.800 0.456 0.000 2.606 6 G HA2 0.555 4.515 3.960 0.000 0.000 0.300 6 G HA3 0.555 4.515 3.960 0.000 0.000 0.300 6 G C -1.525 173.383 174.900 0.013 0.000 1.360 6 G CA -0.332 45.020 45.100 0.420 0.000 0.783 6 G HN 0.560 nan 8.290 nan 0.000 0.484 7 V N -1.742 118.194 119.914 0.036 0.000 2.531 7 V HA 0.739 4.859 4.120 0.000 0.000 0.301 7 V C -0.023 176.066 176.094 -0.009 0.000 1.034 7 V CA -1.211 61.054 62.300 -0.057 0.000 0.865 7 V CB 1.454 33.215 31.823 -0.104 0.000 0.995 7 V HN 0.905 nan 8.190 nan 0.000 0.424 8 K N 3.688 124.072 120.400 -0.026 0.000 2.366 8 K HA 0.143 4.463 4.320 0.000 0.000 0.279 8 K C 0.936 177.527 176.600 -0.015 0.000 1.098 8 K CA 0.663 56.938 56.287 -0.019 0.000 1.087 8 K CB 1.190 33.673 32.500 -0.029 0.000 0.901 8 K HN 1.083 nan 8.250 nan 0.000 0.463 9 V N 2.249 122.161 119.914 -0.003 0.000 2.500 9 V HA 0.331 4.451 4.120 0.000 0.000 0.243 9 V C 0.734 176.824 176.094 -0.008 0.000 1.039 9 V CA 1.551 63.851 62.300 -0.000 0.000 1.053 9 V CB -0.361 31.470 31.823 0.012 0.000 0.695 9 V HN 0.919 nan 8.190 nan 0.000 0.463 10 G N 0.101 108.894 108.800 -0.011 0.000 2.315 10 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 10 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 10 G C -1.200 173.688 174.900 -0.021 0.000 1.300 10 G CA -0.405 44.686 45.100 -0.016 0.000 0.843 10 G HN 1.108 nan 8.290 nan 0.000 0.527 11 M N -0.536 119.050 119.600 -0.025 0.000 2.520 11 M HA 0.862 5.342 4.480 0.000 0.000 0.283 11 M C -0.587 175.691 176.300 -0.037 0.000 1.237 11 M CA -0.469 54.812 55.300 -0.033 0.000 0.885 11 M CB 2.222 34.800 32.600 -0.037 0.000 1.727 11 M HN 1.331 nan 8.290 nan 0.000 0.468 12 T N -0.753 113.772 114.554 -0.049 0.000 2.647 12 T HA 0.756 5.106 4.350 0.000 0.000 0.295 12 T C -0.929 173.714 174.700 -0.095 0.000 1.126 12 T CA -1.170 60.891 62.100 -0.064 0.000 1.040 12 T CB 1.702 70.535 68.868 -0.058 0.000 1.472 12 T HN 1.090 nan 8.240 nan 0.000 0.500 13 R N -0.109 120.307 120.500 -0.140 0.000 2.787 13 R HA 0.871 5.211 4.340 0.000 0.000 0.271 13 R C -0.967 175.155 176.300 -0.297 0.000 0.993 13 R CA -1.040 54.932 56.100 -0.212 0.000 0.993 13 R CB 0.981 31.128 30.300 -0.256 0.000 1.155 13 R HN 0.772 nan 8.270 nan 0.000 0.486 14 I N -2.719 117.646 120.570 -0.343 0.000 2.969 14 I HA 0.538 4.708 4.170 0.000 0.000 0.307 14 I C -1.331 174.528 176.117 -0.431 0.000 1.149 14 I CA -1.394 59.705 61.300 -0.335 0.000 1.008 14 I CB 1.595 39.524 38.000 -0.119 0.000 1.232 14 I HN 0.483 nan 8.210 nan 0.000 0.435 15 F N 2.358 122.307 119.950 -0.002 0.000 2.405 15 F HA 0.723 5.250 4.527 0.000 0.000 0.355 15 F C 0.677 176.476 175.800 -0.002 0.000 1.121 15 F CA -0.195 57.804 58.000 -0.002 0.000 1.112 15 F CB 1.248 40.247 39.000 -0.001 0.000 1.126 15 F HN 0.468 nan 8.300 nan 0.000 0.481 16 R N 1.544 122.144 120.500 0.165 0.000 2.674 16 R HA 0.271 4.611 4.340 0.000 0.000 0.266 16 R C 0.651 177.011 176.300 0.100 0.000 1.016 16 R CA -0.230 55.930 56.100 0.099 0.000 1.062 16 R CB 0.804 31.135 30.300 0.053 0.000 1.142 16 R HN 0.801 nan 8.270 nan 0.000 0.517 17 D N 0.309 120.746 120.400 0.063 0.000 2.608 17 D HA -0.339 4.301 4.640 0.000 0.000 0.573 17 D C 0.008 176.335 176.300 0.045 0.000 0.844 17 D CA 2.290 56.317 54.000 0.044 0.000 1.621 17 D CB -0.440 40.380 40.800 0.032 0.000 0.264 17 D HN 0.585 nan 8.370 nan 0.000 0.455 18 D N -0.785 119.647 120.400 0.054 0.000 2.996 18 D HA 0.248 4.888 4.640 0.000 0.000 0.343 18 D C -0.759 175.590 176.300 0.081 0.000 1.574 18 D CA -0.356 53.672 54.000 0.046 0.000 0.773 18 D CB 0.397 41.204 40.800 0.011 0.000 1.241 18 D HN 0.646 nan 8.370 nan 0.000 0.469 19 R N -1.025 119.559 120.500 0.140 0.000 2.668 19 R HA 0.857 5.197 4.340 0.000 0.000 0.272 19 R C -0.943 175.496 176.300 0.232 0.000 1.019 19 R CA -1.006 55.194 56.100 0.166 0.000 0.894 19 R CB 1.170 31.522 30.300 0.086 0.000 1.228 19 R HN -0.102 nan 8.270 nan 0.000 0.460 20 A N 2.059 125.016 122.820 0.229 0.000 2.425 20 A HA 0.469 4.789 4.320 0.000 0.000 0.249 20 A C -0.329 177.206 177.584 -0.083 0.000 1.084 20 A CA -0.422 51.598 52.037 -0.028 0.000 0.781 20 A CB 0.762 19.707 19.000 -0.091 0.000 1.019 20 A HN 0.425 nan 8.150 nan 0.000 0.490 21 V N 5.042 124.853 119.914 -0.173 0.000 2.443 21 V HA 0.330 4.450 4.120 0.000 0.000 0.293 21 V C -2.467 173.544 176.094 -0.138 0.000 1.021 21 V CA -1.525 60.706 62.300 -0.114 0.000 0.848 21 V CB 1.906 33.684 31.823 -0.076 0.000 0.998 21 V HN 0.777 nan 8.190 nan 0.000 0.424 22 P HA 0.189 nan 4.420 nan 0.000 0.269 22 P C -0.677 176.578 177.300 -0.075 0.000 1.252 22 P CA 0.191 63.239 63.100 -0.087 0.000 0.780 22 P CB 0.526 32.188 31.700 -0.062 0.000 0.829 23 V N 0.994 120.860 119.914 -0.079 0.000 2.680 23 V HA 0.730 4.850 4.120 0.000 0.000 0.309 23 V C -0.218 175.844 176.094 -0.054 0.000 1.052 23 V CA -0.628 61.634 62.300 -0.064 0.000 0.908 23 V CB 2.001 33.786 31.823 -0.063 0.000 1.001 23 V HN 0.364 nan 8.190 nan 0.000 0.431 24 T N 3.061 117.587 114.554 -0.047 0.000 2.867 24 T HA 0.649 4.999 4.350 0.000 0.000 0.282 24 T C -0.625 174.055 174.700 -0.033 0.000 1.000 24 T CA -0.311 61.766 62.100 -0.039 0.000 1.042 24 T CB 1.265 70.111 68.868 -0.038 0.000 0.973 24 T HN 0.850 nan 8.240 nan 0.000 0.465 25 V N 6.733 126.633 119.914 -0.023 0.000 2.347 25 V HA 0.430 4.550 4.120 0.000 0.000 0.280 25 V C -0.240 175.855 176.094 0.001 0.000 1.021 25 V CA -0.968 61.325 62.300 -0.012 0.000 0.847 25 V CB 0.864 32.682 31.823 -0.007 0.000 0.990 25 V HN 0.710 nan 8.190 nan 0.000 0.444 26 I N 5.646 126.221 120.570 0.009 0.000 2.353 26 I HA 0.400 4.570 4.170 0.000 0.000 0.293 26 I C -0.095 176.058 176.117 0.061 0.000 0.992 26 I CA -0.888 60.432 61.300 0.034 0.000 1.268 26 I CB 1.407 39.428 38.000 0.035 0.000 1.387 26 I HN 0.514 nan 8.210 nan 0.000 0.478 27 L N 6.084 127.359 121.223 0.088 0.000 2.265 27 L HA 0.630 4.970 4.340 0.000 0.000 0.288 27 L C 0.388 177.380 176.870 0.204 0.000 1.058 27 L CA -0.161 54.750 54.840 0.118 0.000 0.809 27 L CB 1.105 43.233 42.059 0.116 0.000 1.179 27 L HN 0.771 nan 8.230 nan 0.000 0.429 28 A N 4.634 127.541 122.820 0.144 0.000 2.985 28 A HA 0.478 4.798 4.320 0.000 0.000 0.303 28 A C 0.687 178.215 177.584 -0.094 0.000 1.048 28 A CA -0.026 52.090 52.037 0.131 0.000 1.016 28 A CB -0.357 18.726 19.000 0.139 0.000 1.118 28 A HN 0.859 nan 8.150 nan 0.000 0.529 29 G N 1.139 109.815 108.800 -0.207 0.000 2.497 29 G HA2 0.216 4.176 3.960 0.000 0.000 0.228 29 G HA3 0.216 4.176 3.960 0.000 0.000 0.228 29 G C -2.429 172.235 174.900 -0.394 0.000 1.190 29 G CA -0.359 44.544 45.100 -0.329 0.000 0.857 29 G HN 0.320 nan 8.290 nan 0.000 0.526 30 P HA 0.083 nan 4.420 nan 0.000 0.258 30 P C -0.038 177.137 177.300 -0.209 0.000 1.214 30 P CA -0.133 62.862 63.100 -0.175 0.000 0.872 30 P CB 0.089 31.719 31.700 -0.117 0.000 0.890 31 C N 7.876 127.062 119.300 -0.190 0.000 2.442 31 C HA 0.178 4.638 4.460 0.000 0.000 0.362 31 C C -1.797 173.146 174.990 -0.078 0.000 1.242 31 C CA -1.343 57.581 59.018 -0.155 0.000 1.741 31 C CB -0.426 27.259 27.740 -0.091 0.000 2.378 31 C HN 0.461 nan 8.230 nan 0.000 0.549 32 P HA 0.057 nan 4.420 nan 0.000 0.269 32 P C 0.134 177.420 177.300 -0.024 0.000 1.263 32 P CA 0.317 63.383 63.100 -0.056 0.000 0.813 32 P CB 0.284 31.939 31.700 -0.076 0.000 0.868 33 V N 4.890 124.788 119.914 -0.026 0.000 2.673 33 V HA -0.004 4.116 4.120 0.000 0.000 0.303 33 V C 0.701 176.794 176.094 -0.002 0.000 1.046 33 V CA 0.837 63.124 62.300 -0.022 0.000 1.126 33 V CB 0.747 32.532 31.823 -0.065 0.000 0.934 33 V HN 0.342 nan 8.190 nan 0.000 0.487 34 V N 5.192 125.126 119.914 0.034 0.000 3.497 34 V HA 0.360 4.480 4.120 0.000 0.000 0.272 34 V C 0.361 176.475 176.094 0.033 0.000 1.474 34 V CA 1.002 63.350 62.300 0.079 0.000 1.025 34 V CB 0.373 32.326 31.823 0.216 0.000 0.820 34 V HN 1.055 nan 8.190 nan 0.000 0.437 35 Q N 0.077 119.893 119.800 0.027 0.000 2.633 35 Q HA 0.523 4.863 4.340 0.000 0.000 0.289 35 Q C -1.562 174.417 176.000 -0.034 0.000 0.940 35 Q CA -0.707 55.089 55.803 -0.011 0.000 0.785 35 Q CB 2.287 31.060 28.738 0.059 0.000 1.467 35 Q HN 0.277 nan 8.270 nan 0.000 0.401 36 R N 0.928 121.391 120.500 -0.061 0.000 2.795 36 R HA 0.597 4.937 4.340 0.000 0.000 0.275 36 R C -1.053 175.181 176.300 -0.110 0.000 0.981 36 R CA -0.857 55.188 56.100 -0.091 0.000 0.917 36 R CB 2.188 32.426 30.300 -0.104 0.000 1.202 36 R HN 0.450 nan 8.270 nan 0.000 0.469 37 R N 1.048 121.454 120.500 -0.156 0.000 2.337 37 R HA 0.242 4.582 4.340 0.000 0.000 0.319 37 R C -0.268 175.871 176.300 -0.268 0.000 0.954 37 R CA -0.498 55.443 56.100 -0.264 0.000 0.840 37 R CB 1.928 31.960 30.300 -0.447 0.000 1.164 37 R HN 0.710 nan 8.270 nan 0.000 0.472 38 T N -0.729 113.697 114.554 -0.212 0.000 2.902 38 T HA 0.313 4.663 4.350 0.000 0.000 0.280 38 T C -1.893 172.717 174.700 -0.150 0.000 0.992 38 T CA -1.982 60.031 62.100 -0.146 0.000 1.015 38 T CB 1.597 70.407 68.868 -0.097 0.000 1.044 38 T HN 0.178 nan 8.240 nan 0.000 0.520 39 P HA 0.068 nan 4.420 nan 0.000 0.230 39 P C 0.681 177.958 177.300 -0.038 0.000 1.158 39 P CA 0.635 63.707 63.100 -0.046 0.000 0.769 39 P CB 0.083 31.773 31.700 -0.016 0.000 0.807 40 E N -0.335 119.835 120.200 -0.049 0.000 2.094 40 E HA 0.065 4.415 4.350 0.000 0.000 0.193 40 E C 1.760 178.337 176.600 -0.038 0.000 0.950 40 E CA 0.406 56.786 56.400 -0.034 0.000 0.842 40 E CB -0.400 29.281 29.700 -0.031 0.000 0.816 40 E HN 0.074 nan 8.360 nan 0.000 0.465 41 K N 0.708 121.074 120.400 -0.057 0.000 2.062 41 K HA -0.052 4.268 4.320 0.000 0.000 0.205 41 K C 1.443 178.006 176.600 -0.061 0.000 1.051 41 K CA 1.514 57.769 56.287 -0.054 0.000 0.941 41 K CB 0.127 32.590 32.500 -0.061 0.000 0.719 41 K HN 0.133 nan 8.250 nan 0.000 0.440 42 D N -1.870 118.459 120.400 -0.118 0.000 2.380 42 D HA 0.052 4.692 4.640 0.000 0.000 0.212 42 D C 1.176 177.439 176.300 -0.063 0.000 1.021 42 D CA 1.003 54.905 54.000 -0.162 0.000 0.884 42 D CB 1.224 41.757 40.800 -0.444 0.000 1.001 42 D HN 0.379 nan 8.370 nan 0.000 0.506 43 G N 1.052 109.822 108.800 -0.051 0.000 2.213 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 43 G C 0.138 175.116 174.900 0.130 0.000 0.991 43 G CA 0.632 45.766 45.100 0.057 0.000 0.629 43 G HN 0.454 nan 8.290 nan 0.000 0.517 44 Y N -0.366 119.939 120.300 0.008 0.000 2.615 44 Y HA 0.770 5.320 4.550 0.000 0.000 0.341 44 Y C -0.168 175.738 175.900 0.009 0.000 1.089 44 Y CA -0.807 57.300 58.100 0.011 0.000 1.049 44 Y CB 0.856 39.325 38.460 0.015 0.000 1.296 44 Y HN 0.439 nan 8.280 nan 0.000 0.470 45 T N 0.397 115.004 114.554 0.088 0.000 2.779 45 T HA 0.952 5.302 4.350 0.000 0.000 0.280 45 T C -0.275 174.479 174.700 0.089 0.000 0.987 45 T CA 0.091 62.180 62.100 -0.020 0.000 0.966 45 T CB 1.215 70.091 68.868 0.014 0.000 0.933 45 T HN 1.518 nan 8.240 nan 0.000 0.442 46 A N 2.062 124.876 122.820 -0.009 0.000 2.799 46 A HA 0.823 5.143 4.320 0.000 0.000 0.308 46 A C -1.779 175.773 177.584 -0.054 0.000 1.108 46 A CA -0.805 51.261 52.037 0.048 0.000 0.600 46 A CB 0.764 19.895 19.000 0.217 0.000 1.452 46 A HN 1.046 nan 8.150 nan 0.000 0.617 47 V N 0.707 120.600 119.914 -0.036 0.000 2.789 47 V HA 0.426 4.546 4.120 0.000 0.000 0.300 47 V C -0.737 175.347 176.094 -0.016 0.000 1.184 47 V CA -0.207 62.031 62.300 -0.103 0.000 0.930 47 V CB 1.760 33.394 31.823 -0.316 0.000 1.041 47 V HN 0.879 nan 8.190 nan 0.000 0.430 48 Q N 4.903 124.713 119.800 0.015 0.000 2.673 48 Q HA 0.381 4.721 4.340 0.000 0.000 0.224 48 Q C -0.904 175.146 176.000 0.083 0.000 1.226 48 Q CA -0.728 55.122 55.803 0.078 0.000 1.019 48 Q CB 0.489 29.300 28.738 0.121 0.000 1.312 48 Q HN 0.587 nan 8.270 nan 0.000 0.566 49 L N 2.309 123.581 121.223 0.081 0.000 2.453 49 L HA 0.361 4.701 4.340 0.000 0.000 0.272 49 L C 1.060 178.000 176.870 0.115 0.000 1.182 49 L CA 0.418 55.307 54.840 0.081 0.000 0.858 49 L CB -0.484 41.630 42.059 0.092 0.000 1.120 49 L HN 0.526 nan 8.230 nan 0.000 0.474 50 G N 0.964 109.817 108.800 0.088 0.000 2.557 50 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 50 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 50 G C -0.350 174.627 174.900 0.127 0.000 1.237 50 G CA -0.067 45.097 45.100 0.107 0.000 0.978 50 G HN 0.548 nan 8.290 nan 0.000 0.498 51 F N -1.389 118.559 119.950 -0.004 0.000 1.904 51 F HA 0.472 4.999 4.527 0.000 0.000 0.223 51 F C 0.211 175.998 175.800 -0.021 0.000 1.258 51 F CA -0.378 57.620 58.000 -0.003 0.000 1.285 51 F CB -0.414 38.596 39.000 0.017 0.000 1.935 51 F HN 0.234 nan 8.300 nan 0.000 0.174 52 L N 3.759 125.308 121.223 0.542 0.000 2.426 52 L HA 0.286 4.626 4.340 0.000 0.000 0.271 52 L C -2.223 174.717 176.870 0.117 0.000 1.169 52 L CA -1.467 53.573 54.840 0.333 0.000 0.836 52 L CB 0.032 42.198 42.059 0.178 0.000 1.112 52 L HN 0.066 nan 8.230 nan 0.000 0.465 53 P HA 0.006 nan 4.420 nan 0.000 0.271 53 P C -1.011 176.293 177.300 0.008 0.000 1.233 53 P CA -0.274 62.828 63.100 0.003 0.000 0.764 53 P CB 0.856 32.559 31.700 0.005 0.000 0.825 54 Q N 2.827 122.618 119.800 -0.015 0.000 2.235 54 Q HA 0.251 4.591 4.340 0.000 0.000 0.256 54 Q C -0.046 175.965 176.000 0.018 0.000 0.951 54 Q CA -0.745 55.066 55.803 0.014 0.000 0.890 54 Q CB 1.152 29.912 28.738 0.037 0.000 1.279 54 Q HN 0.348 nan 8.270 nan 0.000 0.444 55 N N 3.665 122.383 118.700 0.030 0.000 2.434 55 N HA 0.007 4.747 4.740 0.000 0.000 0.268 55 N C -1.868 173.669 175.510 0.045 0.000 1.256 55 N CA -0.812 52.256 53.050 0.031 0.000 0.914 55 N CB 0.573 39.078 38.487 0.029 0.000 1.088 55 N HN 0.208 nan 8.380 nan 0.000 0.478 56 P HA -0.168 nan 4.420 nan 0.000 0.229 56 P C 0.989 178.322 177.300 0.054 0.000 1.150 56 P CA 1.212 64.347 63.100 0.058 0.000 0.765 56 P CB 0.366 32.092 31.700 0.045 0.000 0.783 57 K N 0.054 120.479 120.400 0.042 0.000 2.005 57 K HA -0.086 4.234 4.320 0.000 0.000 0.206 57 K C 2.124 178.747 176.600 0.039 0.000 1.044 57 K CA 1.208 57.516 56.287 0.035 0.000 0.942 57 K CB -0.871 31.645 32.500 0.026 0.000 0.727 57 K HN -0.223 nan 8.250 nan 0.000 0.439 58 R N 0.586 121.112 120.500 0.042 0.000 2.316 58 R HA 0.097 4.437 4.340 0.000 0.000 0.202 58 R C 0.588 176.922 176.300 0.056 0.000 1.029 58 R CA 0.540 56.665 56.100 0.042 0.000 1.018 58 R CB -0.075 30.248 30.300 0.039 0.000 0.888 58 R HN 0.204 nan 8.270 nan 0.000 0.471 59 V N 1.247 121.207 119.914 0.076 0.000 3.577 59 V HA -0.012 4.108 4.120 0.000 0.000 0.294 59 V C 1.491 177.621 176.094 0.061 0.000 1.317 59 V CA 0.249 62.610 62.300 0.101 0.000 1.169 59 V CB -0.422 31.512 31.823 0.185 0.000 1.011 59 V HN 0.387 nan 8.190 nan 0.000 0.426 60 N N 1.594 120.319 118.700 0.041 0.000 2.493 60 N HA -0.170 4.570 4.740 0.000 0.000 0.191 60 N C 1.182 176.699 175.510 0.011 0.000 1.041 60 N CA 0.763 53.828 53.050 0.025 0.000 0.904 60 N CB -0.020 38.478 38.487 0.019 0.000 0.948 60 N HN 0.562 nan 8.380 nan 0.000 0.446 61 R N 0.073 120.575 120.500 0.004 0.000 3.073 61 R HA -0.041 4.299 4.340 0.000 0.000 0.290 61 R C -1.415 174.865 176.300 -0.033 0.000 1.130 61 R CA -0.657 55.432 56.100 -0.019 0.000 1.186 61 R CB -0.486 29.794 30.300 -0.033 0.000 1.166 61 R HN 0.048 nan 8.270 nan 0.000 0.563 62 P HA -0.007 nan 4.420 nan 0.000 0.242 62 P C 0.676 177.915 177.300 -0.102 0.000 1.197 62 P CA 0.785 63.851 63.100 -0.056 0.000 0.765 62 P CB 0.149 31.818 31.700 -0.051 0.000 0.936 63 L N -0.915 120.220 121.223 -0.146 0.000 2.156 63 L HA -0.135 4.205 4.340 0.000 0.000 0.208 63 L C 2.336 178.983 176.870 -0.372 0.000 1.095 63 L CA 1.139 55.790 54.840 -0.314 0.000 0.770 63 L CB -0.352 41.525 42.059 -0.303 0.000 0.914 63 L HN -0.101 nan 8.230 nan 0.000 0.439 64 K N 0.873 121.189 120.400 -0.139 0.000 2.044 64 K HA -0.157 4.163 4.320 0.000 0.000 0.210 64 K C 1.723 178.305 176.600 -0.031 0.000 1.049 64 K CA 1.526 57.799 56.287 -0.023 0.000 0.927 64 K CB -0.877 31.640 32.500 0.027 0.000 0.713 64 K HN 0.268 nan 8.250 nan 0.000 0.443 65 G N -0.825 107.949 108.800 -0.042 0.000 2.916 65 G HA2 -0.197 3.763 3.960 0.000 0.000 0.205 65 G HA3 -0.197 3.763 3.960 0.000 0.000 0.205 65 G C 1.128 176.025 174.900 -0.005 0.000 1.163 65 G CA 0.436 45.526 45.100 -0.017 0.000 0.821 65 G HN 0.426 nan 8.290 nan 0.000 0.515 66 H N -0.929 118.027 119.070 -0.189 0.000 2.317 66 H HA 0.137 4.693 4.556 0.000 0.000 0.291 66 H C 1.999 177.302 175.328 -0.042 0.000 0.999 66 H CA -0.074 55.864 56.048 -0.182 0.000 1.336 66 H CB 0.098 29.644 29.762 -0.360 0.000 1.485 66 H HN 0.345 nan 8.280 nan 0.000 0.597 67 F N 1.540 121.557 119.950 0.112 0.000 2.091 67 F HA -0.264 4.263 4.527 0.000 0.000 0.299 67 F C 2.983 178.778 175.800 -0.008 0.000 1.103 67 F CA 0.706 58.730 58.000 0.040 0.000 1.228 67 F CB -0.258 38.777 39.000 0.058 0.000 0.984 67 F HN 0.232 nan 8.300 nan 0.000 0.477 68 A N 0.092 123.013 122.820 0.168 0.000 1.865 68 A HA -0.236 4.084 4.320 0.000 0.000 0.217 68 A C 2.080 179.679 177.584 0.026 0.000 1.191 68 A CA 1.490 53.575 52.037 0.081 0.000 0.623 68 A CB -0.710 18.322 19.000 0.052 0.000 0.826 68 A HN 0.197 nan 8.150 nan 0.000 0.444 69 K N -0.228 120.162 120.400 -0.017 0.000 2.633 69 K HA 0.057 4.377 4.320 0.000 0.000 0.193 69 K C 0.539 177.091 176.600 -0.080 0.000 1.033 69 K CA 0.835 57.085 56.287 -0.063 0.000 0.980 69 K CB -0.326 32.112 32.500 -0.104 0.000 0.800 69 K HN 0.471 nan 8.250 nan 0.000 0.493 70 A N -1.239 121.556 122.820 -0.041 0.000 2.574 70 A HA 0.262 4.582 4.320 0.000 0.000 0.246 70 A C 0.574 178.159 177.584 0.002 0.000 1.025 70 A CA 0.285 52.300 52.037 -0.036 0.000 1.043 70 A CB 0.178 19.140 19.000 -0.064 0.000 1.177 70 A HN 0.191 nan 8.150 nan 0.000 0.526 71 G N 0.038 108.851 108.800 0.022 0.000 2.393 71 G HA2 -0.077 3.883 3.960 0.000 0.000 0.299 71 G HA3 -0.077 3.883 3.960 0.000 0.000 0.299 71 G C -0.068 174.842 174.900 0.017 0.000 0.990 71 G CA 0.606 45.719 45.100 0.023 0.000 1.118 71 G HN 1.187 nan 8.290 nan 0.000 0.513 72 V N 0.439 120.377 119.914 0.040 0.000 2.378 72 V HA 0.410 4.530 4.120 0.000 0.000 0.288 72 V C 0.518 176.559 176.094 -0.089 0.000 1.016 72 V CA -0.752 61.533 62.300 -0.025 0.000 0.840 72 V CB 1.698 33.501 31.823 -0.033 0.000 0.994 72 V HN 0.694 nan 8.190 nan 0.000 0.431 73 E N 8.939 129.082 120.200 -0.096 0.000 2.966 73 E HA -0.052 4.298 4.350 0.000 0.000 0.254 73 E C -2.173 174.250 176.600 -0.295 0.000 0.923 73 E CA -0.573 55.754 56.400 -0.122 0.000 0.960 73 E CB 0.356 30.001 29.700 -0.092 0.000 0.901 73 E HN 0.440 nan 8.360 nan 0.000 0.525 74 P HA -0.085 nan 4.420 nan 0.000 0.261 74 P C -0.152 176.806 177.300 -0.569 0.000 1.183 74 P CA 0.089 62.726 63.100 -0.772 0.000 0.761 74 P CB 0.473 32.131 31.700 -0.071 0.000 0.785 75 V N 2.118 121.563 119.914 -0.781 0.000 3.369 75 V HA 0.408 4.528 4.120 0.000 0.000 0.309 75 V C 1.687 177.758 176.094 -0.037 0.000 1.069 75 V CA -0.423 61.722 62.300 -0.259 0.000 1.042 75 V CB 0.889 32.621 31.823 -0.152 0.000 1.192 75 V HN 0.356 nan 8.190 nan 0.000 0.447 76 R N -0.233 120.303 120.500 0.060 0.000 2.048 76 R HA 0.418 4.758 4.340 0.000 0.000 0.221 76 R C 0.243 176.613 176.300 0.118 0.000 1.174 76 R CA 0.896 57.051 56.100 0.092 0.000 0.971 76 R CB -0.064 30.275 30.300 0.066 0.000 0.863 76 R HN 0.796 nan 8.270 nan 0.000 0.439 77 I N 0.629 121.270 120.570 0.119 0.000 2.947 77 I HA 0.384 4.554 4.170 0.000 0.000 0.314 77 I C -0.776 175.438 176.117 0.161 0.000 1.028 77 I CA -0.986 60.381 61.300 0.113 0.000 1.077 77 I CB 1.776 39.809 38.000 0.054 0.000 1.274 77 I HN 0.048 nan 8.210 nan 0.000 0.485 78 L N 0.150 121.457 121.223 0.141 0.000 2.751 78 L HA 0.719 5.059 4.340 0.000 0.000 0.261 78 L C -1.219 175.723 176.870 0.120 0.000 0.927 78 L CA -0.751 54.182 54.840 0.155 0.000 0.968 78 L CB 1.534 43.709 42.059 0.194 0.000 1.432 78 L HN 0.562 nan 8.230 nan 0.000 0.439 79 R N 1.339 121.912 120.500 0.122 0.000 2.832 79 R HA 0.608 4.948 4.340 0.000 0.000 0.271 79 R C -0.776 175.593 176.300 0.116 0.000 0.996 79 R CA -0.543 55.619 56.100 0.104 0.000 0.977 79 R CB 1.957 32.314 30.300 0.095 0.000 1.168 79 R HN 0.678 nan 8.270 nan 0.000 0.482 80 E N 1.547 121.813 120.200 0.111 0.000 2.343 80 E HA 0.254 4.604 4.350 0.000 0.000 0.269 80 E C -0.341 176.340 176.600 0.136 0.000 1.047 80 E CA -0.125 56.350 56.400 0.124 0.000 0.874 80 E CB 1.131 30.920 29.700 0.149 0.000 1.033 80 E HN 0.347 nan 8.360 nan 0.000 0.409 81 I N 3.300 123.966 120.570 0.160 0.000 2.442 81 I HA 0.192 4.362 4.170 0.000 0.000 0.279 81 I C 0.112 176.367 176.117 0.230 0.000 1.081 81 I CA -0.787 60.643 61.300 0.216 0.000 1.197 81 I CB 0.476 38.675 38.000 0.331 0.000 1.394 81 I HN 0.343 nan 8.210 nan 0.000 0.488 82 R N 4.789 125.398 120.500 0.181 0.000 2.587 82 R HA -0.136 4.204 4.340 0.000 0.000 0.268 82 R C 0.244 176.662 176.300 0.198 0.000 0.978 82 R CA 1.014 57.221 56.100 0.180 0.000 1.097 82 R CB -0.001 30.370 30.300 0.118 0.000 0.917 82 R HN 0.587 nan 8.270 nan 0.000 0.414 83 D N 1.500 122.012 120.400 0.186 0.000 2.772 83 D HA -0.287 4.353 4.640 0.000 0.000 0.233 83 D C -0.954 175.483 176.300 0.228 0.000 1.143 83 D CA 1.887 55.987 54.000 0.166 0.000 0.700 83 D CB -1.297 39.585 40.800 0.137 0.000 1.076 83 D HN 0.453 nan 8.370 nan 0.000 0.430 84 F N 0.295 120.273 119.950 0.047 0.000 2.787 84 F HA 0.294 4.821 4.527 0.000 0.000 0.340 84 F C -1.344 174.465 175.800 0.014 0.000 1.232 84 F CA -0.965 57.050 58.000 0.025 0.000 1.051 84 F CB 1.138 40.152 39.000 0.024 0.000 1.330 84 F HN -0.205 nan 8.300 nan 0.000 0.522 85 N N 7.920 126.481 118.700 -0.233 0.000 2.476 85 N HA 0.413 5.153 4.740 0.000 0.000 0.257 85 N C -2.402 172.981 175.510 -0.211 0.000 0.970 85 N CA -1.408 51.436 53.050 -0.344 0.000 0.938 85 N CB 2.007 40.408 38.487 -0.143 0.000 1.144 85 N HN 0.461 nan 8.380 nan 0.000 0.500 86 P HA 0.236 nan 4.420 nan 0.000 0.258 86 P C -0.487 176.801 177.300 -0.021 0.000 1.251 86 P CA 0.468 63.553 63.100 -0.025 0.000 0.694 86 P CB 0.453 32.132 31.700 -0.036 0.000 1.439 87 E N -3.316 116.867 120.200 -0.029 0.000 1.975 87 E HA 0.336 4.686 4.350 0.000 0.000 0.240 87 E C 0.009 176.595 176.600 -0.025 0.000 1.652 87 E CA -0.335 56.050 56.400 -0.024 0.000 0.996 87 E CB -0.640 29.057 29.700 -0.006 0.000 1.487 87 E HN 0.511 nan 8.360 nan 0.000 0.533 88 G N 0.658 109.445 108.800 -0.022 0.000 2.564 88 G HA2 -0.312 3.648 3.960 0.000 0.000 0.309 88 G HA3 -0.312 3.648 3.960 0.000 0.000 0.309 88 G C 0.053 174.935 174.900 -0.031 0.000 1.320 88 G CA 0.988 46.074 45.100 -0.023 0.000 0.941 88 G HN 0.607 nan 8.290 nan 0.000 0.543 89 D N -0.374 120.008 120.400 -0.031 0.000 2.498 89 D HA 0.300 4.940 4.640 0.000 0.000 0.223 89 D C 1.179 177.457 176.300 -0.038 0.000 1.125 89 D CA 1.372 55.351 54.000 -0.036 0.000 0.835 89 D CB 0.635 41.415 40.800 -0.034 0.000 1.086 89 D HN 0.862 nan 8.370 nan 0.000 0.510 90 T N -2.005 112.529 114.554 -0.033 0.000 2.900 90 T HA 0.623 4.973 4.350 0.000 0.000 0.303 90 T C -0.488 174.201 174.700 -0.018 0.000 1.142 90 T CA -0.747 61.332 62.100 -0.035 0.000 1.007 90 T CB 2.099 70.936 68.868 -0.051 0.000 1.156 90 T HN -0.260 nan 8.240 nan 0.000 0.490 91 V N 2.731 122.641 119.914 -0.006 0.000 2.532 91 V HA 0.838 4.958 4.120 0.000 0.000 0.295 91 V C 0.707 176.783 176.094 -0.030 0.000 1.041 91 V CA -0.477 61.834 62.300 0.019 0.000 0.926 91 V CB 1.235 33.121 31.823 0.105 0.000 0.992 91 V HN 1.335 nan 8.190 nan 0.000 0.457 92 T N -0.968 113.557 114.554 -0.048 0.000 2.841 92 T HA 0.425 4.775 4.350 0.000 0.000 0.296 92 T C 1.007 175.672 174.700 -0.058 0.000 1.166 92 T CA 0.012 62.081 62.100 -0.052 0.000 1.007 92 T CB 1.461 70.302 68.868 -0.044 0.000 1.253 92 T HN 0.867 nan 8.240 nan 0.000 0.511 93 V N -0.565 119.345 119.914 -0.006 0.000 2.428 93 V HA -0.215 3.905 4.120 0.000 0.000 0.255 93 V C 2.114 178.211 176.094 0.005 0.000 1.080 93 V CA 2.081 64.415 62.300 0.058 0.000 1.083 93 V CB -1.306 30.565 31.823 0.079 0.000 0.665 93 V HN 0.861 nan 8.190 nan 0.000 0.461 94 E N 1.356 121.536 120.200 -0.033 0.000 2.394 94 E HA -0.200 4.150 4.350 0.000 0.000 0.202 94 E C 1.956 178.485 176.600 -0.119 0.000 1.029 94 E CA 1.919 58.291 56.400 -0.047 0.000 0.855 94 E CB -0.740 28.935 29.700 -0.042 0.000 0.770 94 E HN 0.928 nan 8.360 nan 0.000 0.527 95 I N -2.041 118.365 120.570 -0.274 0.000 2.830 95 I HA -0.055 4.115 4.170 0.000 0.000 0.263 95 I C 0.752 176.580 176.117 -0.483 0.000 1.230 95 I CA 0.565 61.578 61.300 -0.478 0.000 1.480 95 I CB -0.335 37.162 38.000 -0.837 0.000 1.095 95 I HN -0.170 nan 8.210 nan 0.000 0.455 96 F N 2.641 122.568 119.950 -0.037 0.000 2.402 96 F HA 0.420 4.947 4.527 0.000 0.000 0.355 96 F C 0.494 176.280 175.800 -0.023 0.000 1.123 96 F CA -0.959 57.021 58.000 -0.034 0.000 1.021 96 F CB 1.240 40.221 39.000 -0.030 0.000 1.160 96 F HN -0.136 nan 8.300 nan 0.000 0.451 97 K N 5.438 125.945 120.400 0.177 0.000 2.143 97 K HA 0.442 4.762 4.320 0.000 0.000 0.272 97 K C -2.708 173.939 176.600 0.078 0.000 1.001 97 K CA -1.849 54.494 56.287 0.094 0.000 0.915 97 K CB 1.229 33.764 32.500 0.058 0.000 1.047 97 K HN 0.168 nan 8.250 nan 0.000 0.458 98 P HA 0.003 nan 4.420 nan 0.000 0.265 98 P C 0.221 177.530 177.300 0.016 0.000 1.193 98 P CA 0.888 64.002 63.100 0.024 0.000 0.765 98 P CB 0.681 32.392 31.700 0.019 0.000 0.823 99 G N 1.650 110.449 108.800 -0.001 0.000 2.232 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 99 G C 0.111 175.008 174.900 -0.004 0.000 0.996 99 G CA -0.412 44.686 45.100 -0.003 0.000 0.626 99 G HN 0.545 nan 8.290 nan 0.000 0.509 100 E N 1.301 121.504 120.200 0.006 0.000 2.392 100 E HA 0.314 4.664 4.350 0.000 0.000 0.264 100 E C 0.479 177.052 176.600 -0.046 0.000 1.024 100 E CA -0.071 56.336 56.400 0.011 0.000 0.903 100 E CB 0.452 30.201 29.700 0.081 0.000 0.963 100 E HN 0.352 nan 8.360 nan 0.000 0.432 101 R N 1.583 122.059 120.500 -0.039 0.000 2.368 101 R HA 0.340 4.680 4.340 0.000 0.000 0.302 101 R C -0.153 176.089 176.300 -0.096 0.000 1.002 101 R CA -0.555 55.504 56.100 -0.069 0.000 0.929 101 R CB 1.143 31.419 30.300 -0.041 0.000 1.073 101 R HN 0.326 nan 8.270 nan 0.000 0.464 102 V N -1.379 118.445 119.914 -0.150 0.000 2.960 102 V HA 0.502 4.622 4.120 0.000 0.000 0.315 102 V C -0.869 175.160 176.094 -0.109 0.000 1.087 102 V CA -1.114 61.077 62.300 -0.181 0.000 0.982 102 V CB 2.568 34.158 31.823 -0.389 0.000 1.039 102 V HN 0.558 nan 8.190 nan 0.000 0.437 103 D N 2.349 122.706 120.400 -0.071 0.000 2.349 103 D HA 0.513 5.153 4.640 0.000 0.000 0.232 103 D C -0.409 175.865 176.300 -0.042 0.000 1.071 103 D CA -0.031 53.943 54.000 -0.044 0.000 0.832 103 D CB 1.910 42.700 40.800 -0.016 0.000 1.086 103 D HN 0.537 nan 8.370 nan 0.000 0.504 104 V N 2.513 122.398 119.914 -0.048 0.000 2.407 104 V HA 0.288 4.408 4.120 0.000 0.000 0.278 104 V C 0.784 176.866 176.094 -0.019 0.000 1.037 104 V CA -0.371 61.908 62.300 -0.034 0.000 0.900 104 V CB 1.508 33.304 31.823 -0.045 0.000 0.983 104 V HN 0.450 nan 8.190 nan 0.000 0.459 105 T N 3.623 118.174 114.554 -0.005 0.000 2.907 105 T HA 0.761 5.111 4.350 0.000 0.000 0.284 105 T C 0.415 175.106 174.700 -0.015 0.000 1.004 105 T CA 0.037 62.133 62.100 -0.007 0.000 1.063 105 T CB 1.690 70.561 68.868 0.006 0.000 0.992 105 T HN 1.088 nan 8.240 nan 0.000 0.483 106 G N 0.386 109.171 108.800 -0.026 0.000 2.663 106 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 106 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 106 G C -1.445 173.427 174.900 -0.046 0.000 1.372 106 G CA -0.730 44.349 45.100 -0.036 0.000 0.781 106 G HN 0.596 nan 8.290 nan 0.000 0.491 107 T N 1.319 115.840 114.554 -0.055 0.000 2.912 107 T HA 0.530 4.880 4.350 0.000 0.000 0.326 107 T C 0.487 175.137 174.700 -0.083 0.000 1.080 107 T CA -0.207 61.854 62.100 -0.065 0.000 1.000 107 T CB 0.780 69.614 68.868 -0.056 0.000 1.008 107 T HN 1.081 nan 8.240 nan 0.000 0.473 108 S N 3.628 119.262 115.700 -0.111 0.000 2.561 108 S HA 0.089 4.559 4.470 0.000 0.000 0.294 108 S C 0.336 174.853 174.600 -0.139 0.000 1.294 108 S CA -0.513 57.604 58.200 -0.139 0.000 1.055 108 S CB 0.191 63.267 63.200 -0.206 0.000 0.819 108 S HN 0.564 nan 8.310 nan 0.000 0.503 109 K N 1.477 121.805 120.400 -0.120 0.000 2.518 109 K HA 0.144 4.464 4.320 0.000 0.000 0.276 109 K C 0.732 177.250 176.600 -0.137 0.000 0.974 109 K CA 0.658 56.885 56.287 -0.101 0.000 0.986 109 K CB 0.037 32.493 32.500 -0.074 0.000 0.901 109 K HN 0.818 nan 8.250 nan 0.000 0.497 110 G N 2.231 110.981 108.800 -0.084 0.000 2.356 110 G HA2 0.116 4.076 3.960 0.000 0.000 0.312 110 G HA3 0.116 4.076 3.960 0.000 0.000 0.312 110 G C 0.451 175.340 174.900 -0.019 0.000 1.096 110 G CA -0.637 44.425 45.100 -0.063 0.000 0.950 110 G HN 0.580 nan 8.290 nan 0.000 0.428 111 R N 2.645 123.123 120.500 -0.037 0.000 2.310 111 R HA 0.226 4.566 4.340 0.000 0.000 0.202 111 R C 1.588 177.965 176.300 0.129 0.000 0.933 111 R CA 0.266 56.402 56.100 0.060 0.000 1.054 111 R CB 0.065 30.451 30.300 0.145 0.000 0.985 111 R HN 0.810 nan 8.270 nan 0.000 0.489 112 G N 2.210 111.118 108.800 0.179 0.000 2.575 112 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 112 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 112 G C -0.372 174.685 174.900 0.262 0.000 1.264 112 G CA -0.155 45.094 45.100 0.248 0.000 0.935 112 G HN 0.354 nan 8.290 nan 0.000 0.568 113 F N 2.548 122.564 119.950 0.110 0.000 2.506 113 F HA 0.473 5.000 4.527 0.000 0.000 0.369 113 F C 1.056 176.878 175.800 0.037 0.000 1.114 113 F CA 0.482 58.530 58.000 0.079 0.000 1.121 113 F CB -0.124 38.901 39.000 0.041 0.000 1.104 113 F HN 0.804 nan 8.300 nan 0.000 0.564 114 A N 5.055 127.938 122.820 0.104 0.000 2.312 114 A HA 0.625 4.945 4.320 0.000 0.000 0.326 114 A C 0.362 177.943 177.584 -0.004 0.000 1.172 114 A CA -0.178 51.878 52.037 0.031 0.000 0.821 114 A CB 0.504 19.439 19.000 -0.108 0.000 1.166 114 A HN 0.892 nan 8.150 nan 0.000 0.493 115 G N -0.046 108.741 108.800 -0.023 0.000 2.554 115 G HA2 0.326 4.286 3.960 0.000 0.000 0.238 115 G HA3 0.326 4.286 3.960 0.000 0.000 0.238 115 G C 0.904 175.709 174.900 -0.158 0.000 1.259 115 G CA 0.183 45.254 45.100 -0.048 0.000 0.843 115 G HN 1.058 nan 8.290 nan 0.000 0.582 116 V N 2.774 122.621 119.914 -0.110 0.000 2.626 116 V HA -0.148 3.972 4.120 0.000 0.000 0.252 116 V C 2.619 178.604 176.094 -0.181 0.000 1.067 116 V CA 2.327 64.504 62.300 -0.204 0.000 1.081 116 V CB -0.449 31.277 31.823 -0.162 0.000 0.686 116 V HN 0.822 nan 8.190 nan 0.000 0.468 117 M N -0.674 118.902 119.600 -0.040 0.000 2.159 117 M HA -0.191 4.289 4.480 0.000 0.000 0.263 117 M C 2.195 178.444 176.300 -0.085 0.000 1.063 117 M CA 2.142 57.456 55.300 0.024 0.000 1.110 117 M CB -0.167 32.455 32.600 0.038 0.000 1.374 117 M HN 0.212 nan 8.290 nan 0.000 0.411 118 K N -0.636 119.651 120.400 -0.190 0.000 2.166 118 K HA -0.098 4.222 4.320 0.000 0.000 0.201 118 K C 2.132 178.376 176.600 -0.593 0.000 1.052 118 K CA 0.699 56.821 56.287 -0.276 0.000 0.969 118 K CB 0.031 32.403 32.500 -0.214 0.000 0.761 118 K HN 0.226 nan 8.250 nan 0.000 0.459 119 R N -0.870 119.155 120.500 -0.793 0.000 2.119 119 R HA -0.083 4.257 4.340 0.000 0.000 0.222 119 R C 0.444 175.946 176.300 -1.329 0.000 1.088 119 R CA 1.335 56.577 56.100 -1.430 0.000 0.984 119 R CB 0.124 29.595 30.300 -1.381 0.000 0.884 119 R HN 0.261 nan 8.270 nan 0.000 0.447 120 W N -0.495 120.557 121.300 -0.413 0.000 2.499 120 W HA 0.340 5.000 4.660 0.000 0.000 0.362 120 W C -0.007 176.494 176.519 -0.030 0.000 0.945 120 W CA -0.804 56.381 57.345 -0.266 0.000 1.721 120 W CB 0.526 29.691 29.460 -0.492 0.000 1.156 120 W HN 0.052 nan 8.180 nan 0.000 0.547 121 N N 0.430 119.181 118.700 0.086 0.000 2.693 121 N HA -0.227 4.513 4.740 0.000 0.000 0.249 121 N C -0.234 175.447 175.510 0.285 0.000 1.119 121 N CA 0.642 53.774 53.050 0.136 0.000 0.717 121 N CB -1.511 37.045 38.487 0.114 0.000 1.071 121 N HN -0.059 nan 8.380 nan 0.000 0.555 122 F N 0.029 120.036 119.950 0.096 0.000 2.628 122 F HA 0.095 4.622 4.527 0.000 0.000 0.346 122 F C 1.995 177.825 175.800 0.050 0.000 1.188 122 F CA 0.259 58.310 58.000 0.084 0.000 1.376 122 F CB -0.116 38.943 39.000 0.098 0.000 1.104 122 F HN 0.157 nan 8.300 nan 0.000 0.616 123 A N 2.655 125.540 122.820 0.107 0.000 1.872 123 A HA 0.315 4.635 4.320 0.000 0.000 0.214 123 A C 1.404 179.038 177.584 0.083 0.000 1.187 123 A CA 1.117 53.188 52.037 0.056 0.000 0.614 123 A CB -1.324 17.666 19.000 -0.016 0.000 0.826 123 A HN 1.589 nan 8.150 nan 0.000 0.442 124 G N -2.332 106.524 108.800 0.093 0.000 2.888 124 G HA2 0.253 4.213 3.960 0.000 0.000 0.441 124 G HA3 0.253 4.213 3.960 0.000 0.000 0.441 124 G C 0.554 175.510 174.900 0.093 0.000 1.461 124 G CA -0.159 45.010 45.100 0.116 0.000 0.897 124 G HN 1.468 nan 8.290 nan 0.000 0.547 125 G N -0.228 108.646 108.800 0.123 0.000 2.647 125 G HA2 0.533 4.493 3.960 0.000 0.000 0.271 125 G HA3 0.533 4.493 3.960 0.000 0.000 0.271 125 G C -2.216 172.766 174.900 0.137 0.000 1.300 125 G CA -0.109 45.067 45.100 0.127 0.000 0.997 125 G HN 0.690 nan 8.290 nan 0.000 0.533 126 P HA 0.261 nan 4.420 nan 0.000 0.286 126 P C -0.075 177.315 177.300 0.150 0.000 1.321 126 P CA -0.450 62.736 63.100 0.142 0.000 0.790 126 P CB 1.385 33.182 31.700 0.161 0.000 0.897 127 D N 0.268 120.674 120.400 0.009 0.000 2.244 127 D HA -0.186 4.454 4.640 0.000 0.000 0.197 127 D C 1.370 177.646 176.300 -0.039 0.000 1.006 127 D CA 1.725 55.630 54.000 -0.159 0.000 0.888 127 D CB 0.171 40.904 40.800 -0.112 0.000 0.912 127 D HN 0.319 nan 8.370 nan 0.000 0.452 128 S N -2.035 113.693 115.700 0.046 0.000 3.290 128 S HA 0.032 4.502 4.470 0.000 0.000 0.176 128 S C 1.694 176.340 174.600 0.076 0.000 0.815 128 S CA -0.257 57.946 58.200 0.005 0.000 1.075 128 S CB -0.292 62.781 63.200 -0.211 0.000 0.879 128 S HN 0.160 nan 8.310 nan 0.000 0.795 129 H N 0.806 119.924 119.070 0.080 0.000 2.362 129 H HA -0.080 4.476 4.556 0.000 0.000 0.294 129 H C 1.751 177.122 175.328 0.072 0.000 1.113 129 H CA 1.553 57.639 56.048 0.064 0.000 1.253 129 H CB -0.888 28.899 29.762 0.042 0.000 1.363 129 H HN 0.532 nan 8.280 nan 0.000 0.494 130 G N 0.329 109.259 108.800 0.217 0.000 3.224 130 G HA2 0.369 4.329 3.960 0.000 0.000 0.161 130 G HA3 0.369 4.329 3.960 0.000 0.000 0.161 130 G C 0.391 175.361 174.900 0.118 0.000 1.872 130 G CA 0.314 45.497 45.100 0.139 0.000 1.012 130 G HN 0.521 nan 8.290 nan 0.000 0.504 131 A N -2.059 120.808 122.820 0.078 0.000 2.267 131 A HA 0.521 4.841 4.320 0.000 0.000 0.271 131 A C 0.728 178.347 177.584 0.058 0.000 1.131 131 A CA 0.174 52.235 52.037 0.040 0.000 0.818 131 A CB 0.330 19.311 19.000 -0.031 0.000 1.118 131 A HN 0.762 nan 8.150 nan 0.000 0.501 132 H N -1.589 117.380 119.070 -0.169 0.000 3.398 132 H HA 0.263 4.819 4.556 0.000 0.000 0.260 132 H C 0.290 175.258 175.328 -0.599 0.000 1.189 132 H CA 0.096 55.925 56.048 -0.367 0.000 1.145 132 H CB 0.395 30.172 29.762 0.025 0.000 1.599 132 H HN 0.698 nan 8.280 nan 0.000 0.615 133 K N 1.259 121.459 120.400 -0.333 0.000 2.372 133 K HA 0.123 4.443 4.320 0.000 0.000 0.200 133 K C 0.475 176.922 176.600 -0.256 0.000 1.022 133 K CA 0.097 56.224 56.287 -0.266 0.000 1.125 133 K CB 0.697 33.135 32.500 -0.105 0.000 0.855 133 K HN 0.173 nan 8.250 nan 0.000 0.524 134 I N -2.571 117.817 120.570 -0.304 0.000 3.816 134 I HA 0.161 4.331 4.170 0.000 0.000 0.334 134 I C 0.997 177.165 176.117 0.085 0.000 1.551 134 I CA -0.228 61.025 61.300 -0.080 0.000 1.153 134 I CB -0.494 37.425 38.000 -0.135 0.000 1.197 134 I HN -0.071 nan 8.210 nan 0.000 0.439 135 H N 2.399 121.511 119.070 0.069 0.000 2.353 135 H HA 0.002 4.558 4.556 0.000 0.000 0.298 135 H C 1.045 176.401 175.328 0.046 0.000 1.103 135 H CA 1.623 57.675 56.048 0.006 0.000 1.293 135 H CB -0.012 29.685 29.762 -0.108 0.000 1.372 135 H HN 0.480 nan 8.280 nan 0.000 0.501 136 R N 0.393 120.991 120.500 0.164 0.000 2.662 136 R HA 0.139 4.479 4.340 0.000 0.000 0.396 136 R C -0.267 176.022 176.300 -0.019 0.000 1.096 136 R CA -0.170 55.963 56.100 0.055 0.000 1.081 136 R CB 0.743 31.041 30.300 -0.004 0.000 1.382 136 R HN 0.307 nan 8.270 nan 0.000 0.580 137 H N 1.309 120.429 119.070 0.083 0.000 2.505 137 H HA 0.111 4.667 4.556 0.000 0.000 0.351 137 H C -1.364 174.053 175.328 0.149 0.000 1.151 137 H CA -1.578 54.528 56.048 0.097 0.000 1.339 137 H CB 1.644 31.435 29.762 0.049 0.000 1.483 137 H HN -0.059 nan 8.280 nan 0.000 0.558 138 P HA -0.031 nan 4.420 nan 0.000 0.223 138 P C 0.888 178.290 177.300 0.171 0.000 1.151 138 P CA 1.310 64.638 63.100 0.380 0.000 0.787 138 P CB 0.850 32.803 31.700 0.421 0.000 0.788 139 G N 0.194 109.086 108.800 0.154 0.000 2.498 139 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 139 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 139 G C -0.125 174.796 174.900 0.034 0.000 1.170 139 G CA 0.060 45.195 45.100 0.058 0.000 0.944 139 G HN 0.526 nan 8.290 nan 0.000 0.567 140 S N 0.201 115.898 115.700 -0.005 0.000 2.576 140 S HA 0.499 4.969 4.470 0.000 0.000 0.276 140 S C 1.458 176.050 174.600 -0.013 0.000 1.339 140 S CA 0.502 58.692 58.200 -0.016 0.000 1.039 140 S CB 0.500 63.682 63.200 -0.031 0.000 0.902 140 S HN 1.687 nan 8.310 nan 0.000 0.516 141 I N 1.373 121.924 120.570 -0.031 0.000 4.338 141 I HA 0.549 4.719 4.170 0.000 0.000 0.329 141 I C 0.427 176.454 176.117 -0.150 0.000 1.378 141 I CA -0.180 61.086 61.300 -0.056 0.000 1.170 141 I CB -0.019 37.966 38.000 -0.025 0.000 1.206 141 I HN 0.688 nan 8.210 nan 0.000 0.432 142 G N 0.766 109.490 108.800 -0.127 0.000 2.578 142 G HA2 0.358 4.318 3.960 0.000 0.000 0.302 142 G HA3 0.358 4.318 3.960 0.000 0.000 0.302 142 G C -1.411 173.439 174.900 -0.083 0.000 1.243 142 G CA -0.378 44.620 45.100 -0.169 0.000 0.843 142 G HN 0.265 nan 8.290 nan 0.000 0.486 143 N N -1.555 117.106 118.700 -0.065 0.000 2.014 143 N HA 0.504 5.244 4.740 0.000 0.000 0.135 143 N C 0.669 176.169 175.510 -0.017 0.000 1.468 143 N CA -0.775 52.264 53.050 -0.018 0.000 1.088 143 N CB 0.761 39.258 38.487 0.017 0.000 1.197 143 N HN 0.200 nan 8.380 nan 0.000 0.312 144 R N 0.679 121.175 120.500 -0.007 0.000 2.841 144 R HA 0.358 4.698 4.340 0.000 0.000 0.098 144 R C 0.899 177.196 176.300 -0.005 0.000 0.781 144 R CA -0.353 55.742 56.100 -0.008 0.000 0.587 144 R CB -0.592 29.706 30.300 -0.003 0.000 0.551 144 R HN 0.073 nan 8.270 nan 0.000 0.341 145 K N 1.101 121.501 120.400 -0.000 0.000 2.211 145 K HA -0.038 4.282 4.320 0.000 0.000 0.203 145 K C 0.433 177.037 176.600 0.007 0.000 1.050 145 K CA 1.273 57.561 56.287 0.002 0.000 0.945 145 K CB -0.003 32.498 32.500 0.002 0.000 0.732 145 K HN 0.488 nan 8.250 nan 0.000 0.451 146 T N -1.647 112.914 114.554 0.012 0.000 2.824 146 T HA 0.273 4.623 4.350 0.000 0.000 0.282 146 T C -1.912 172.810 174.700 0.037 0.000 0.993 146 T CA -2.014 60.100 62.100 0.023 0.000 0.967 146 T CB 2.042 70.924 68.868 0.023 0.000 0.960 146 T HN -0.192 nan 8.240 nan 0.000 0.441 147 P HA 0.109 nan 4.420 nan 0.000 0.217 147 P C 1.083 178.399 177.300 0.026 0.000 1.150 147 P CA 1.545 64.678 63.100 0.055 0.000 0.832 147 P CB -0.455 31.305 31.700 0.100 0.000 0.787 148 G N 0.663 109.468 108.800 0.008 0.000 2.325 148 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 148 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 148 G C -0.110 174.784 174.900 -0.011 0.000 1.108 148 G CA 0.075 45.171 45.100 -0.006 0.000 0.881 148 G HN 0.785 nan 8.290 nan 0.000 0.494 149 R N -1.797 118.685 120.500 -0.031 0.000 2.828 149 R HA 0.525 4.865 4.340 0.000 0.000 0.280 149 R C -1.491 174.742 176.300 -0.111 0.000 1.020 149 R CA -0.587 55.490 56.100 -0.038 0.000 0.855 149 R CB 0.501 30.802 30.300 0.003 0.000 1.278 149 R HN 0.464 nan 8.270 nan 0.000 0.495 150 V N 2.642 122.485 119.914 -0.119 0.000 2.539 150 V HA 0.414 4.534 4.120 0.000 0.000 0.292 150 V C -0.587 175.436 176.094 -0.119 0.000 1.045 150 V CA -0.583 61.578 62.300 -0.231 0.000 0.945 150 V CB 1.032 32.766 31.823 -0.149 0.000 0.993 150 V HN 0.535 nan 8.190 nan 0.000 0.464 151 Y N 2.517 122.813 120.300 -0.007 0.000 2.497 151 Y HA 0.253 4.803 4.550 0.000 0.000 0.334 151 Y C 0.996 176.888 175.900 -0.014 0.000 1.199 151 Y CA -1.056 57.036 58.100 -0.013 0.000 1.425 151 Y CB -0.055 38.392 38.460 -0.022 0.000 1.291 151 Y HN 0.525 nan 8.280 nan 0.000 0.562 152 K N 0.790 121.280 120.400 0.151 0.000 2.319 152 K HA 0.387 4.707 4.320 0.000 0.000 0.265 152 K C 1.125 177.766 176.600 0.068 0.000 1.000 152 K CA 0.327 56.662 56.287 0.079 0.000 0.943 152 K CB 0.212 32.743 32.500 0.053 0.000 0.950 152 K HN 0.937 nan 8.250 nan 0.000 0.485 153 G N 0.917 109.737 108.800 0.034 0.000 2.225 153 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 153 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 153 G C 0.203 175.078 174.900 -0.042 0.000 0.988 153 G CA 0.486 45.586 45.100 -0.001 0.000 0.625 153 G HN 0.607 nan 8.290 nan 0.000 0.527 154 K N 1.850 122.254 120.400 0.006 0.000 2.543 154 K HA 0.157 4.477 4.320 0.000 0.000 0.279 154 K C 0.697 177.224 176.600 -0.121 0.000 1.001 154 K CA 0.584 56.858 56.287 -0.021 0.000 1.088 154 K CB 0.243 32.740 32.500 -0.005 0.000 0.863 154 K HN 0.374 nan 8.250 nan 0.000 0.488 155 K N 5.611 125.846 120.400 -0.275 0.000 2.339 155 K HA 0.156 4.476 4.320 0.000 0.000 0.286 155 K C -0.086 176.396 176.600 -0.196 0.000 1.050 155 K CA 0.268 56.202 56.287 -0.588 0.000 0.956 155 K CB 0.593 32.168 32.500 -1.542 0.000 0.990 155 K HN 0.516 nan 8.250 nan 0.000 0.475 156 M N 1.109 120.738 119.600 0.048 0.000 2.664 156 M HA 0.415 4.895 4.480 0.000 0.000 0.279 156 M C -0.564 175.802 176.300 0.110 0.000 1.275 156 M CA -1.064 54.282 55.300 0.076 0.000 0.829 156 M CB 2.029 34.670 32.600 0.069 0.000 1.727 156 M HN 0.616 nan 8.290 nan 0.000 0.459 157 A N 0.522 123.372 122.820 0.050 0.000 2.313 157 A HA 0.893 5.213 4.320 0.000 0.000 0.261 157 A C 0.350 177.811 177.584 -0.204 0.000 1.090 157 A CA 0.449 52.472 52.037 -0.023 0.000 0.807 157 A CB 0.354 19.420 19.000 0.110 0.000 1.055 157 A HN 1.185 nan 8.150 nan 0.000 0.492 158 G N -0.975 107.533 108.800 -0.487 0.000 2.317 158 G HA2 0.299 4.259 3.960 0.000 0.000 0.445 158 G HA3 0.299 4.259 3.960 0.000 0.000 0.445 158 G C -0.420 174.146 174.900 -0.555 0.000 1.486 158 G CA -0.273 44.141 45.100 -1.143 0.000 0.991 158 G HN 1.598 nan 8.290 nan 0.000 0.660 159 H N -0.007 118.705 119.070 -0.596 0.000 3.050 159 H HA -0.033 4.523 4.556 0.000 0.000 0.241 159 H C -0.681 174.586 175.328 -0.102 0.000 0.757 159 H CA 1.826 57.748 56.048 -0.210 0.000 1.477 159 H CB -0.058 29.623 29.762 -0.136 0.000 1.313 159 H HN 1.078 nan 8.280 nan 0.000 0.480 160 Y N 5.165 125.208 120.300 -0.429 0.000 2.504 160 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 160 Y C -0.272 175.402 175.900 -0.377 0.000 1.023 160 Y CA 0.377 58.194 58.100 -0.471 0.000 1.020 160 Y CB 1.305 39.511 38.460 -0.424 0.000 1.282 160 Y HN 1.057 nan 8.280 nan 0.000 0.454 161 G N 2.344 110.458 108.800 -1.143 0.000 2.710 161 G HA2 0.394 4.354 3.960 0.000 0.000 0.668 161 G HA3 0.394 4.354 3.960 0.000 0.000 0.668 161 G C 0.070 174.691 174.900 -0.466 0.000 1.320 161 G CA 0.169 44.740 45.100 -0.881 0.000 0.860 161 G HN 2.437 nan 8.290 nan 0.000 0.538 162 A N -0.594 122.054 122.820 -0.287 0.000 2.578 162 A HA 0.245 4.565 4.320 0.000 0.000 0.298 162 A C 0.504 178.009 177.584 -0.131 0.000 1.472 162 A CA 3.108 55.062 52.037 -0.139 0.000 0.734 162 A CB -1.899 17.094 19.000 -0.012 0.000 1.091 162 A HN 2.250 nan 8.150 nan 0.000 0.426 163 E N -1.253 118.853 120.200 -0.158 0.000 2.446 163 E HA 0.641 4.991 4.350 0.000 0.000 0.276 163 E C -0.112 176.432 176.600 -0.094 0.000 0.969 163 E CA -1.355 54.971 56.400 -0.123 0.000 0.800 163 E CB 0.891 30.493 29.700 -0.164 0.000 1.341 163 E HN 0.488 nan 8.360 nan 0.000 0.460 164 R N 1.276 121.737 120.500 -0.065 0.000 2.343 164 R HA 0.220 4.560 4.340 0.000 0.000 0.326 164 R C -1.281 174.989 176.300 -0.049 0.000 1.055 164 R CA -0.061 56.011 56.100 -0.048 0.000 0.961 164 R CB 0.234 30.516 30.300 -0.030 0.000 0.978 164 R HN 0.351 nan 8.270 nan 0.000 0.443 165 V N 4.939 124.822 119.914 -0.051 0.000 2.407 165 V HA 0.228 4.348 4.120 0.000 0.000 0.291 165 V C -0.360 175.714 176.094 -0.033 0.000 1.018 165 V CA -0.639 61.633 62.300 -0.047 0.000 0.842 165 V CB 2.049 33.833 31.823 -0.064 0.000 0.996 165 V HN 0.799 nan 8.190 nan 0.000 0.426 166 T N 4.355 118.895 114.554 -0.023 0.000 2.749 166 T HA 0.431 4.781 4.350 0.000 0.000 0.287 166 T C -0.323 174.366 174.700 -0.018 0.000 0.970 166 T CA -0.296 61.794 62.100 -0.017 0.000 0.980 166 T CB 1.651 70.514 68.868 -0.009 0.000 0.924 166 T HN 0.475 nan 8.240 nan 0.000 0.456 167 V N 6.327 126.228 119.914 -0.022 0.000 2.328 167 V HA 0.472 4.592 4.120 0.000 0.000 0.278 167 V C -0.120 175.959 176.094 -0.024 0.000 1.021 167 V CA -0.894 61.393 62.300 -0.023 0.000 0.838 167 V CB 0.499 32.305 31.823 -0.028 0.000 0.999 167 V HN 0.865 nan 8.190 nan 0.000 0.447 168 M N 5.330 124.919 119.600 -0.019 0.000 2.242 168 M HA 0.294 4.774 4.480 0.000 0.000 0.344 168 M C 0.859 177.143 176.300 -0.027 0.000 1.140 168 M CA 0.347 55.635 55.300 -0.020 0.000 1.160 168 M CB 0.233 32.826 32.600 -0.011 0.000 1.491 168 M HN 0.919 nan 8.290 nan 0.000 0.459 169 N N 1.248 119.928 118.700 -0.034 0.000 2.780 169 N HA -0.121 4.619 4.740 0.000 0.000 0.247 169 N C -1.424 174.058 175.510 -0.047 0.000 1.076 169 N CA -0.282 52.745 53.050 -0.038 0.000 0.688 169 N CB -0.383 38.090 38.487 -0.024 0.000 0.957 169 N HN 0.483 nan 8.380 nan 0.000 0.551 170 L N 0.638 121.821 121.223 -0.065 0.000 2.416 170 L HA 0.333 4.673 4.340 0.000 0.000 0.262 170 L C 0.926 177.747 176.870 -0.082 0.000 1.093 170 L CA -0.555 54.245 54.840 -0.068 0.000 0.801 170 L CB 1.028 43.043 42.059 -0.074 0.000 1.191 170 L HN 0.313 nan 8.230 nan 0.000 0.459 171 E N 0.649 120.807 120.200 -0.070 0.000 2.174 171 E HA 0.362 4.712 4.350 0.000 0.000 0.282 171 E C -1.148 175.401 176.600 -0.085 0.000 0.992 171 E CA -0.771 55.588 56.400 -0.069 0.000 0.803 171 E CB 1.763 31.436 29.700 -0.045 0.000 1.090 171 E HN 0.292 nan 8.360 nan 0.000 0.396 172 V N 5.047 124.898 119.914 -0.105 0.000 2.479 172 V HA 0.047 4.167 4.120 0.000 0.000 0.281 172 V C 0.495 176.556 176.094 -0.055 0.000 1.031 172 V CA -0.234 62.002 62.300 -0.107 0.000 1.038 172 V CB 0.386 32.134 31.823 -0.125 0.000 0.981 172 V HN 0.580 nan 8.190 nan 0.000 0.478 173 V N 2.909 122.796 119.914 -0.046 0.000 3.463 173 V HA 0.349 4.469 4.120 0.000 0.000 0.302 173 V C 0.393 176.480 176.094 -0.012 0.000 1.097 173 V CA -1.089 61.196 62.300 -0.025 0.000 1.003 173 V CB 0.971 32.778 31.823 -0.026 0.000 1.229 173 V HN 0.796 nan 8.190 nan 0.000 0.444 174 D N 1.038 121.437 120.400 -0.002 0.000 2.982 174 D HA -0.047 4.593 4.640 0.000 0.000 0.222 174 D C -0.313 175.995 176.300 0.012 0.000 1.124 174 D CA 0.690 54.695 54.000 0.009 0.000 0.810 174 D CB 0.354 41.160 40.800 0.010 0.000 1.152 174 D HN 0.623 nan 8.370 nan 0.000 0.538 175 V N 5.461 125.391 119.914 0.025 0.000 2.385 175 V HA 0.278 4.398 4.120 0.000 0.000 0.269 175 V C -0.096 176.018 176.094 0.032 0.000 1.043 175 V CA -0.816 61.506 62.300 0.038 0.000 0.906 175 V CB 0.801 32.668 31.823 0.072 0.000 0.995 175 V HN 0.336 nan 8.190 nan 0.000 0.467 176 I N 11.246 131.833 120.570 0.027 0.000 2.260 176 I HA 0.338 4.508 4.170 0.000 0.000 0.297 176 I C -1.013 175.117 176.117 0.022 0.000 1.143 176 I CA -2.452 58.861 61.300 0.021 0.000 1.271 176 I CB 0.862 38.873 38.000 0.018 0.000 1.461 176 I HN 0.541 nan 8.210 nan 0.000 0.530 177 P HA -0.179 nan 4.420 nan 0.000 0.218 177 P C 1.330 178.635 177.300 0.008 0.000 1.149 177 P CA 1.064 64.173 63.100 0.014 0.000 0.817 177 P CB 0.754 32.460 31.700 0.011 0.000 0.785 178 E N 0.913 121.118 120.200 0.008 0.000 2.002 178 E HA -0.213 4.137 4.350 0.000 0.000 0.205 178 E C 1.818 178.421 176.600 0.005 0.000 1.020 178 E CA 1.568 57.971 56.400 0.005 0.000 0.856 178 E CB -0.892 28.812 29.700 0.007 0.000 0.788 178 E HN 0.046 nan 8.360 nan 0.000 0.477 179 E N -0.142 120.063 120.200 0.009 0.000 2.445 179 E HA 0.058 4.408 4.350 0.000 0.000 0.189 179 E C -0.532 176.076 176.600 0.014 0.000 1.069 179 E CA 0.174 56.580 56.400 0.011 0.000 0.871 179 E CB -0.101 29.607 29.700 0.013 0.000 0.991 179 E HN 0.269 nan 8.360 nan 0.000 0.481 180 N N -0.159 118.549 118.700 0.013 0.000 2.818 180 N HA -0.169 4.571 4.740 0.000 0.000 0.250 180 N C -1.139 174.391 175.510 0.034 0.000 1.108 180 N CA 0.385 53.444 53.050 0.016 0.000 0.745 180 N CB -1.001 37.488 38.487 0.004 0.000 1.104 180 N HN 0.117 nan 8.380 nan 0.000 0.557 181 L N 0.656 121.898 121.223 0.033 0.000 2.399 181 L HA 0.586 4.926 4.340 0.000 0.000 0.265 181 L C 0.365 177.260 176.870 0.042 0.000 1.089 181 L CA -0.427 54.434 54.840 0.036 0.000 0.802 181 L CB 0.927 43.001 42.059 0.024 0.000 1.180 181 L HN 0.154 nan 8.230 nan 0.000 0.454 182 L N 3.053 124.298 121.223 0.036 0.000 2.446 182 L HA 0.502 4.842 4.340 0.000 0.000 0.268 182 L C -1.161 175.705 176.870 -0.007 0.000 0.975 182 L CA -0.443 54.413 54.840 0.027 0.000 0.848 182 L CB 1.334 43.419 42.059 0.044 0.000 1.225 182 L HN 0.273 nan 8.230 nan 0.000 0.410 183 L N 5.593 126.806 121.223 -0.017 0.000 2.312 183 L HA 0.795 5.135 4.340 0.000 0.000 0.281 183 L C -0.037 176.799 176.870 -0.056 0.000 1.070 183 L CA -0.089 54.732 54.840 -0.032 0.000 0.805 183 L CB 1.704 43.748 42.059 -0.025 0.000 1.174 183 L HN 0.495 nan 8.230 nan 0.000 0.434 184 V N 0.537 120.415 119.914 -0.059 0.000 3.165 184 V HA 0.516 4.636 4.120 0.000 0.000 0.309 184 V C 0.411 176.469 176.094 -0.061 0.000 1.267 184 V CA -1.160 61.097 62.300 -0.072 0.000 1.067 184 V CB 1.579 33.350 31.823 -0.087 0.000 1.082 184 V HN 0.395 nan 8.190 nan 0.000 0.451 185 K N 1.134 121.497 120.400 -0.062 0.000 2.699 185 K HA 0.217 4.537 4.320 0.000 0.000 0.205 185 K C 1.430 178.001 176.600 -0.048 0.000 1.008 185 K CA 0.816 57.072 56.287 -0.052 0.000 1.100 185 K CB -0.730 31.741 32.500 -0.048 0.000 0.878 185 K HN 1.315 nan 8.250 nan 0.000 0.496 186 G N 0.642 109.413 108.800 -0.049 0.000 2.550 186 G HA2 -0.382 3.578 3.960 0.000 0.000 0.233 186 G HA3 -0.382 3.578 3.960 0.000 0.000 0.233 186 G C 0.613 175.489 174.900 -0.040 0.000 1.170 186 G CA 0.177 45.251 45.100 -0.044 0.000 0.693 186 G HN 0.510 nan 8.290 nan 0.000 0.512 187 A N 0.522 123.319 122.820 -0.038 0.000 3.051 187 A HA 0.603 4.923 4.320 0.000 0.000 0.257 187 A C 0.355 177.917 177.584 -0.036 0.000 1.785 187 A CA 0.957 52.974 52.037 -0.034 0.000 1.420 187 A CB -0.243 18.738 19.000 -0.030 0.000 1.063 187 A HN 1.682 nan 8.150 nan 0.000 0.630 188 V N 1.975 121.867 119.914 -0.037 0.000 2.531 188 V HA 0.517 4.637 4.120 0.000 0.000 0.301 188 V C -2.603 173.468 176.094 -0.039 0.000 1.034 188 V CA -2.241 60.035 62.300 -0.038 0.000 0.865 188 V CB 2.027 33.826 31.823 -0.040 0.000 0.995 188 V HN 0.478 nan 8.190 nan 0.000 0.424 189 P HA 0.347 nan 4.420 nan 0.000 0.271 189 P C 0.333 177.603 177.300 -0.050 0.000 1.233 189 P CA 1.708 64.778 63.100 -0.049 0.000 0.795 189 P CB 0.182 31.851 31.700 -0.051 0.000 0.936 190 G N -0.001 108.764 108.800 -0.059 0.000 2.880 190 G HA2 -0.112 3.848 3.960 0.000 0.000 0.617 190 G HA3 -0.112 3.848 3.960 0.000 0.000 0.617 190 G C -2.757 172.114 174.900 -0.048 0.000 1.493 190 G CA -0.661 44.404 45.100 -0.057 0.000 0.916 190 G HN 0.541 nan 8.290 nan 0.000 0.553 191 P HA 0.235 nan 4.420 nan 0.000 0.279 191 P C 0.050 177.328 177.300 -0.036 0.000 1.276 191 P CA -0.711 62.367 63.100 -0.038 0.000 0.801 191 P CB 0.617 32.296 31.700 -0.035 0.000 1.127 192 N N -1.007 117.675 118.700 -0.030 0.000 2.479 192 N HA 0.321 5.061 4.740 0.000 0.000 0.257 192 N C 1.028 176.519 175.510 -0.032 0.000 1.232 192 N CA 0.569 53.602 53.050 -0.028 0.000 0.920 192 N CB -0.205 38.270 38.487 -0.021 0.000 1.105 192 N HN 0.777 nan 8.380 nan 0.000 0.444 193 G N 0.179 108.958 108.800 -0.035 0.000 2.136 193 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 193 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 193 G C 0.274 175.133 174.900 -0.067 0.000 0.989 193 G CA -0.136 44.936 45.100 -0.045 0.000 0.682 193 G HN 0.850 nan 8.290 nan 0.000 0.522 194 G N -0.658 108.101 108.800 -0.069 0.000 2.389 194 G HA2 0.700 4.660 3.960 0.000 0.000 0.328 194 G HA3 0.700 4.660 3.960 0.000 0.000 0.328 194 G C 0.164 174.997 174.900 -0.113 0.000 1.133 194 G CA -0.335 44.716 45.100 -0.082 0.000 0.891 194 G HN 1.086 nan 8.290 nan 0.000 0.485 195 L N 2.054 123.195 121.223 -0.138 0.000 2.426 195 L HA 0.617 4.957 4.340 0.000 0.000 0.271 195 L C 0.077 176.893 176.870 -0.091 0.000 1.169 195 L CA -0.387 54.349 54.840 -0.174 0.000 0.836 195 L CB 0.935 42.883 42.059 -0.185 0.000 1.112 195 L HN 0.474 nan 8.230 nan 0.000 0.465 196 V N 3.556 123.434 119.914 -0.059 0.000 3.147 196 V HA 0.639 4.759 4.120 0.000 0.000 0.306 196 V C -0.723 175.394 176.094 0.040 0.000 1.209 196 V CA -0.821 61.473 62.300 -0.010 0.000 1.023 196 V CB 1.756 33.575 31.823 -0.007 0.000 1.059 196 V HN 0.889 nan 8.190 nan 0.000 0.435 197 I N 0.989 121.588 120.570 0.049 0.000 2.499 197 I HA 0.885 5.055 4.170 0.000 0.000 0.288 197 I C -1.188 174.975 176.117 0.076 0.000 1.048 197 I CA -0.908 60.446 61.300 0.090 0.000 1.062 197 I CB 2.157 40.220 38.000 0.105 0.000 1.238 197 I HN 0.512 nan 8.210 nan 0.000 0.426 198 V N 6.301 126.279 119.914 0.108 0.000 2.532 198 V HA 0.703 4.823 4.120 0.000 0.000 0.295 198 V C 0.202 176.391 176.094 0.157 0.000 1.041 198 V CA -0.542 61.796 62.300 0.064 0.000 0.926 198 V CB 1.477 33.309 31.823 0.015 0.000 0.992 198 V HN 0.902 nan 8.190 nan 0.000 0.457 199 R N 1.443 121.996 120.500 0.089 0.000 2.766 199 R HA 0.521 4.861 4.340 0.000 0.000 0.270 199 R C -1.105 175.261 176.300 0.110 0.000 1.035 199 R CA -1.028 55.170 56.100 0.162 0.000 0.911 199 R CB 1.853 32.208 30.300 0.092 0.000 1.243 199 R HN 0.735 nan 8.270 nan 0.000 0.460 200 E N 0.921 121.199 120.200 0.130 0.000 2.354 200 E HA 0.125 4.475 4.350 0.000 0.000 0.269 200 E C -0.323 176.296 176.600 0.032 0.000 1.036 200 E CA 0.005 56.456 56.400 0.086 0.000 0.876 200 E CB 0.986 30.727 29.700 0.068 0.000 1.009 200 E HN 0.362 nan 8.360 nan 0.000 0.416 201 T N 3.013 117.574 114.554 0.012 0.000 3.092 201 T HA 0.173 4.523 4.350 0.000 0.000 0.374 201 T C -0.236 174.469 174.700 0.008 0.000 1.190 201 T CA -0.272 61.829 62.100 0.001 0.000 1.021 201 T CB 0.180 69.042 68.868 -0.010 0.000 1.556 201 T HN 0.230 nan 8.240 nan 0.000 0.540 202 K N 0.764 121.167 120.400 0.005 0.000 2.687 202 K HA 0.327 4.647 4.320 0.000 0.000 0.197 202 K C 0.189 176.791 176.600 0.004 0.000 1.049 202 K CA -0.326 55.965 56.287 0.007 0.000 1.030 202 K CB 1.117 33.622 32.500 0.008 0.000 1.261 202 K HN 0.370 nan 8.250 nan 0.000 0.565 203 K N 0.579 120.981 120.400 0.003 0.000 2.202 203 K HA 0.413 4.733 4.320 0.000 0.000 0.201 203 K C 0.117 176.720 176.600 0.004 0.000 1.051 203 K CA 0.859 57.147 56.287 0.002 0.000 0.977 203 K CB 0.627 33.127 32.500 0.000 0.000 0.792 203 K HN 0.306 nan 8.250 nan 0.000 0.469 204 A N 0.000 122.824 122.820 0.007 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 19.004 19.000 0.006 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486