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 1n3i_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.252 176.300 -0.079 0.000 2.045 7 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 7 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 8 P HA -0.044 nan 4.420 nan 0.000 0.216 8 P C 0.596 177.877 177.300 -0.032 0.000 1.150 8 P CA 0.810 63.860 63.100 -0.083 0.000 0.837 8 P CB 0.336 31.977 31.700 -0.098 0.000 0.786 9 D N -0.818 119.561 120.400 -0.035 0.000 2.092 9 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 9 D C 1.972 178.271 176.300 -0.002 0.000 0.994 9 D CA 1.217 55.204 54.000 -0.020 0.000 0.828 9 D CB -0.556 40.228 40.800 -0.027 0.000 0.963 9 D HN 0.145 nan 8.370 nan 0.000 0.450 10 E N -0.056 120.140 120.200 -0.006 0.000 2.106 10 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 10 E C 1.853 178.469 176.600 0.027 0.000 0.984 10 E CA 0.433 56.836 56.400 0.005 0.000 0.806 10 E CB -0.329 29.369 29.700 -0.004 0.000 0.750 10 E HN 0.162 nan 8.360 nan 0.000 0.458 11 L N 0.162 121.398 121.223 0.022 0.000 2.046 11 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 11 L C 2.173 179.165 176.870 0.205 0.000 1.077 11 L CA 2.173 57.044 54.840 0.052 0.000 0.747 11 L CB -0.932 41.090 42.059 -0.062 0.000 0.896 11 L HN 0.204 nan 8.230 nan 0.000 0.432 12 A N -0.627 122.298 122.820 0.176 0.000 1.930 12 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 12 A C 2.382 180.014 177.584 0.080 0.000 1.175 12 A CA 1.512 53.626 52.037 0.128 0.000 0.627 12 A CB -0.471 18.541 19.000 0.019 0.000 0.815 12 A HN 0.482 nan 8.150 nan 0.000 0.443 13 R N -0.593 119.942 120.500 0.057 0.000 2.073 13 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 13 R C 2.434 178.766 176.300 0.055 0.000 1.134 13 R CA 1.496 57.620 56.100 0.041 0.000 0.952 13 R CB -0.350 29.965 30.300 0.025 0.000 0.850 13 R HN 0.484 nan 8.270 nan 0.000 0.433 14 R N 0.531 121.072 120.500 0.069 0.000 2.091 14 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 14 R C 2.394 178.751 176.300 0.094 0.000 1.136 14 R CA 1.492 57.634 56.100 0.070 0.000 0.959 14 R CB -0.426 29.915 30.300 0.069 0.000 0.856 14 R HN 0.221 nan 8.270 nan 0.000 0.437 15 A N 1.242 124.155 122.820 0.155 0.000 1.902 15 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 15 A C 2.385 180.023 177.584 0.091 0.000 1.181 15 A CA 1.654 53.804 52.037 0.190 0.000 0.623 15 A CB -0.684 18.539 19.000 0.372 0.000 0.818 15 A HN 0.401 nan 8.150 nan 0.000 0.443 16 A N -1.032 121.829 122.820 0.067 0.000 1.933 16 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 16 A C 2.142 179.744 177.584 0.030 0.000 1.175 16 A CA 2.147 54.204 52.037 0.033 0.000 0.628 16 A CB -0.476 18.540 19.000 0.026 0.000 0.814 16 A HN 0.535 nan 8.150 nan 0.000 0.444 17 Q N -0.015 119.805 119.800 0.035 0.000 2.084 17 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 17 Q C 1.855 177.868 176.000 0.021 0.000 0.978 17 Q CA 2.150 57.970 55.803 0.028 0.000 0.844 17 Q CB -0.620 28.134 28.738 0.027 0.000 0.898 17 Q HN 0.344 nan 8.270 nan 0.000 0.426 18 V N 0.410 120.336 119.914 0.019 0.000 2.407 18 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 18 V C 2.251 178.336 176.094 -0.015 0.000 1.055 18 V CA 1.689 63.990 62.300 0.002 0.000 1.049 18 V CB -0.539 31.283 31.823 -0.002 0.000 0.662 18 V HN 0.380 nan 8.190 nan 0.000 0.455 19 I N 0.497 121.052 120.570 -0.024 0.000 2.226 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 19 I C 2.649 178.774 176.117 0.013 0.000 1.100 19 I CA 1.554 62.826 61.300 -0.046 0.000 1.374 19 I CB -0.542 37.407 38.000 -0.085 0.000 1.057 19 I HN 0.305 nan 8.210 nan 0.000 0.413 20 A N 0.396 123.239 122.820 0.039 0.000 1.898 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 20 A C 1.927 179.537 177.584 0.042 0.000 1.181 20 A CA 1.877 53.953 52.037 0.065 0.000 0.620 20 A CB -0.488 18.544 19.000 0.054 0.000 0.819 20 A HN 0.338 nan 8.150 nan 0.000 0.442 21 D N -0.598 119.816 120.400 0.024 0.000 2.144 21 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 21 D C 2.084 178.391 176.300 0.012 0.000 0.978 21 D CA 0.791 54.800 54.000 0.015 0.000 0.833 21 D CB -0.221 40.585 40.800 0.009 0.000 0.961 21 D HN 0.264 nan 8.370 nan 0.000 0.470 22 R N 0.116 120.619 120.500 0.006 0.000 2.161 22 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 22 R C 2.133 178.441 176.300 0.013 0.000 1.055 22 R CA 1.032 57.132 56.100 0.000 0.000 0.996 22 R CB -0.583 29.705 30.300 -0.020 0.000 0.901 22 R HN 0.322 nan 8.270 nan 0.000 0.456 23 T N -3.470 111.105 114.554 0.036 0.000 3.051 23 T HA 0.141 4.491 4.350 -0.000 0.000 0.255 23 T C 1.464 176.197 174.700 0.056 0.000 1.085 23 T CA 0.812 62.952 62.100 0.067 0.000 1.109 23 T CB 0.370 69.333 68.868 0.158 0.000 0.921 23 T HN 0.340 nan 8.240 nan 0.000 0.488 24 G N 1.534 110.360 108.800 0.043 0.000 2.162 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 24 G C 0.011 174.921 174.900 0.017 0.000 0.976 24 G CA 0.249 45.364 45.100 0.024 0.000 0.655 24 G HN 0.670 nan 8.290 nan 0.000 0.533 25 I N 1.183 121.774 120.570 0.035 0.000 2.330 25 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 25 I C 1.700 177.827 176.117 0.017 0.000 1.001 25 I CA -0.103 61.184 61.300 -0.022 0.000 1.193 25 I CB 1.441 39.347 38.000 -0.157 0.000 1.345 25 I HN 0.029 nan 8.210 nan 0.000 0.461 26 G N 4.806 113.604 108.800 -0.003 0.000 2.471 26 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 26 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 26 G C 0.477 175.400 174.900 0.038 0.000 1.125 26 G CA 0.486 45.598 45.100 0.020 0.000 0.775 26 G HN 0.684 nan 8.290 nan 0.000 0.548 27 E N -0.984 119.219 120.200 0.006 0.000 2.335 27 E HA 0.397 4.747 4.350 -0.000 0.000 0.280 27 E C -1.624 174.954 176.600 -0.037 0.000 0.918 27 E CA -0.765 55.658 56.400 0.038 0.000 0.765 27 E CB 1.237 30.948 29.700 0.017 0.000 1.218 27 E HN 0.241 nan 8.360 nan 0.000 0.425 28 H N 1.581 120.660 119.070 0.015 0.000 2.567 28 H HA 0.299 4.855 4.556 -0.000 0.000 0.345 28 H C -0.155 175.187 175.328 0.023 0.000 1.169 28 H CA -0.318 55.744 56.048 0.023 0.000 1.227 28 H CB 1.572 31.343 29.762 0.016 0.000 1.607 28 H HN 0.468 nan 8.280 nan 0.000 0.534 29 D N 0.618 121.098 120.400 0.134 0.000 2.380 29 D HA 0.094 4.734 4.640 -0.000 0.000 0.212 29 D C -0.187 176.121 176.300 0.014 0.000 1.021 29 D CA 0.631 54.676 54.000 0.075 0.000 0.884 29 D CB 1.144 42.020 40.800 0.127 0.000 1.001 29 D HN 0.066 nan 8.370 nan 0.000 0.506 30 V N 0.413 120.356 119.914 0.048 0.000 3.007 30 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 30 V C -0.953 175.170 176.094 0.048 0.000 1.120 30 V CA -1.125 61.188 62.300 0.022 0.000 0.980 30 V CB 2.254 34.106 31.823 0.048 0.000 1.033 30 V HN 0.131 nan 8.190 nan 0.000 0.429 31 A N 2.328 125.159 122.820 0.018 0.000 2.414 31 A HA 0.943 5.263 4.320 -0.000 0.000 0.306 31 A C -1.370 176.214 177.584 -0.000 0.000 1.054 31 A CA -0.604 51.435 52.037 0.002 0.000 0.724 31 A CB 2.008 20.993 19.000 -0.025 0.000 1.267 31 A HN 0.801 nan 8.150 nan 0.000 0.418 32 V N 2.121 122.031 119.914 -0.007 0.000 2.577 32 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 32 V C -0.598 175.464 176.094 -0.053 0.000 1.042 32 V CA -0.591 61.690 62.300 -0.030 0.000 0.872 32 V CB 1.721 33.535 31.823 -0.015 0.000 0.998 32 V HN 0.678 nan 8.190 nan 0.000 0.423 33 V N 6.125 125.981 119.914 -0.096 0.000 2.370 33 V HA 0.445 4.565 4.120 -0.000 0.000 0.283 33 V C -0.106 175.883 176.094 -0.175 0.000 1.023 33 V CA -0.457 61.787 62.300 -0.095 0.000 0.857 33 V CB 1.543 33.314 31.823 -0.087 0.000 0.985 33 V HN 0.642 nan 8.190 nan 0.000 0.443 34 L N 5.036 126.189 121.223 -0.115 0.000 2.265 34 L HA 0.626 4.965 4.340 -0.000 0.000 0.288 34 L C 1.047 177.852 176.870 -0.109 0.000 1.058 34 L CA 0.089 54.846 54.840 -0.138 0.000 0.809 34 L CB 1.012 43.087 42.059 0.027 0.000 1.179 34 L HN 0.763 nan 8.230 nan 0.000 0.429 35 G N 1.687 110.384 108.800 -0.171 0.000 2.606 35 G HA2 0.292 4.252 3.960 -0.000 0.000 0.262 35 G HA3 0.292 4.252 3.960 -0.000 0.000 0.262 35 G C -0.396 174.558 174.900 0.089 0.000 1.394 35 G CA -0.535 44.582 45.100 0.029 0.000 1.044 35 G HN 0.515 nan 8.290 nan 0.000 0.553 36 S N -0.622 115.244 115.700 0.276 0.000 2.546 36 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 36 S C 1.377 176.145 174.600 0.280 0.000 1.290 36 S CA 1.003 59.381 58.200 0.296 0.000 1.069 36 S CB 0.624 64.134 63.200 0.516 0.000 0.846 36 S HN 1.926 nan 8.310 nan 0.000 0.495 37 G N 2.700 111.568 108.800 0.114 0.000 2.253 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 37 G C 0.497 175.358 174.900 -0.065 0.000 0.998 37 G CA 0.210 45.308 45.100 -0.003 0.000 0.621 37 G HN 0.726 nan 8.290 nan 0.000 0.524 38 W N 0.816 122.091 121.300 -0.042 0.000 3.139 38 W HA 0.556 5.216 4.660 -0.000 0.000 0.260 38 W C 2.246 178.741 176.519 -0.041 0.000 1.312 38 W CA 0.332 57.657 57.345 -0.034 0.000 1.606 38 W CB -0.345 29.099 29.460 -0.026 0.000 1.118 38 W HN 0.342 nan 8.180 nan 0.000 0.675 39 L N 2.665 123.961 121.223 0.123 0.000 1.997 39 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 39 L C -0.190 176.716 176.870 0.061 0.000 1.074 39 L CA 1.788 56.671 54.840 0.072 0.000 0.763 39 L CB -1.339 40.742 42.059 0.037 0.000 0.890 39 L HN -0.182 nan 8.230 nan 0.000 0.434 40 P HA -0.086 nan 4.420 nan 0.000 0.234 40 P C 0.862 178.176 177.300 0.023 0.000 1.167 40 P CA 1.394 64.502 63.100 0.014 0.000 0.763 40 P CB -0.047 31.643 31.700 -0.016 0.000 0.835 41 A N -0.108 122.745 122.820 0.056 0.000 2.208 41 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 41 A C 2.191 179.834 177.584 0.098 0.000 1.161 41 A CA 0.390 52.476 52.037 0.081 0.000 0.782 41 A CB -1.274 17.822 19.000 0.161 0.000 0.816 41 A HN 0.113 nan 8.150 nan 0.000 0.477 42 V N 0.007 119.973 119.914 0.088 0.000 2.392 42 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 42 V C 2.698 178.822 176.094 0.051 0.000 1.059 42 V CA 2.392 64.735 62.300 0.071 0.000 1.051 42 V CB -0.658 31.200 31.823 0.059 0.000 0.658 42 V HN 0.586 nan 8.190 nan 0.000 0.455 43 A N -0.066 122.777 122.820 0.039 0.000 1.902 43 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 43 A C 2.405 180.005 177.584 0.027 0.000 1.181 43 A CA 2.070 54.124 52.037 0.029 0.000 0.623 43 A CB -1.040 17.972 19.000 0.021 0.000 0.818 43 A HN 0.903 nan 8.150 nan 0.000 0.443 44 A N -0.391 122.447 122.820 0.030 0.000 2.125 44 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 44 A C 1.985 179.587 177.584 0.029 0.000 1.156 44 A CA 1.178 53.230 52.037 0.026 0.000 0.671 44 A CB -0.595 18.420 19.000 0.026 0.000 0.794 44 A HN 0.505 nan 8.150 nan 0.000 0.459 45 L N -1.513 119.733 121.223 0.039 0.000 2.201 45 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 45 L C 1.365 178.252 176.870 0.029 0.000 1.105 45 L CA 0.697 55.560 54.840 0.037 0.000 0.775 45 L CB -0.756 41.331 42.059 0.046 0.000 0.913 45 L HN 0.617 nan 8.230 nan 0.000 0.440 46 G N -1.027 107.789 108.800 0.026 0.000 2.361 46 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.331 46 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.331 46 G C -0.840 174.073 174.900 0.022 0.000 1.324 46 G CA -0.325 44.788 45.100 0.022 0.000 0.984 46 G HN 0.056 nan 8.290 nan 0.000 0.586 47 S N 0.772 116.483 115.700 0.018 0.000 2.448 47 S HA 0.647 5.117 4.470 -0.000 0.000 0.279 47 S C -2.305 172.308 174.600 0.022 0.000 1.195 47 S CA -0.966 57.245 58.200 0.017 0.000 1.051 47 S CB 1.258 64.466 63.200 0.013 0.000 0.948 47 S HN 0.542 nan 8.310 nan 0.000 0.493 48 P HA 0.227 nan 4.420 nan 0.000 0.275 48 P C 0.939 178.254 177.300 0.025 0.000 1.227 48 P CA -0.531 62.586 63.100 0.028 0.000 0.781 48 P CB 0.748 32.463 31.700 0.024 0.000 0.906 49 T N -2.053 112.520 114.554 0.031 0.000 3.037 49 T HA 0.142 4.491 4.350 -0.000 0.000 0.251 49 T C 0.381 175.096 174.700 0.025 0.000 1.079 49 T CA 0.427 62.543 62.100 0.026 0.000 1.067 49 T CB -0.224 68.661 68.868 0.027 0.000 0.948 49 T HN 0.369 nan 8.240 nan 0.000 0.496 50 T N 1.099 115.670 114.554 0.028 0.000 3.041 50 T HA 0.598 4.948 4.350 -0.000 0.000 0.321 50 T C -1.624 173.080 174.700 0.007 0.000 1.184 50 T CA -0.597 61.514 62.100 0.017 0.000 1.050 50 T CB 2.451 71.333 68.868 0.023 0.000 1.159 50 T HN 0.027 nan 8.240 nan 0.000 0.469 51 V N 4.316 124.228 119.914 -0.003 0.000 2.569 51 V HA 0.770 4.890 4.120 -0.000 0.000 0.301 51 V C -1.115 174.966 176.094 -0.022 0.000 1.044 51 V CA -0.869 61.425 62.300 -0.011 0.000 0.874 51 V CB 1.398 33.220 31.823 -0.001 0.000 1.002 51 V HN 0.825 nan 8.190 nan 0.000 0.424 52 L N 3.372 124.571 121.223 -0.040 0.000 2.479 52 L HA 0.912 5.252 4.340 -0.000 0.000 0.255 52 L C -3.103 173.729 176.870 -0.064 0.000 1.026 52 L CA -2.257 52.552 54.840 -0.051 0.000 0.842 52 L CB 1.658 43.677 42.059 -0.066 0.000 1.444 52 L HN 0.257 nan 8.230 nan 0.000 0.409 53 P HA 0.274 nan 4.420 nan 0.000 0.276 53 P C -0.138 177.099 177.300 -0.105 0.000 1.243 53 P CA -0.172 62.896 63.100 -0.052 0.000 0.768 53 P CB 0.931 32.614 31.700 -0.029 0.000 0.856 54 Q N 2.844 122.582 119.800 -0.103 0.000 2.135 54 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 54 Q C 1.969 177.890 176.000 -0.131 0.000 0.981 54 Q CA 1.941 57.622 55.803 -0.204 0.000 0.856 54 Q CB -0.500 28.238 28.738 0.001 0.000 0.902 54 Q HN 0.568 nan 8.270 nan 0.000 0.425 55 A N 1.049 123.861 122.820 -0.014 0.000 2.084 55 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 55 A C 1.838 179.421 177.584 -0.002 0.000 1.161 55 A CA 1.594 53.646 52.037 0.024 0.000 0.653 55 A CB -0.493 18.519 19.000 0.019 0.000 0.802 55 A HN 0.465 nan 8.150 nan 0.000 0.457 56 E N -0.372 119.797 120.200 -0.052 0.000 2.150 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 56 E C 0.029 176.601 176.600 -0.048 0.000 0.985 56 E CA 0.034 56.405 56.400 -0.049 0.000 0.814 56 E CB -0.160 29.500 29.700 -0.067 0.000 0.752 56 E HN 0.655 nan 8.360 nan 0.000 0.466 57 L N 2.502 123.657 121.223 -0.113 0.000 2.380 57 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 57 L C -2.131 174.844 176.870 0.174 0.000 1.138 57 L CA -2.103 52.695 54.840 -0.070 0.000 0.832 57 L CB 0.283 42.072 42.059 -0.451 0.000 1.124 57 L HN -0.086 nan 8.230 nan 0.000 0.454 58 P HA 0.025 nan 4.420 nan 0.000 0.264 58 P C 0.817 178.285 177.300 0.278 0.000 1.193 58 P CA 0.769 63.979 63.100 0.183 0.000 0.763 58 P CB 0.792 32.572 31.700 0.133 0.000 0.810 59 G N 1.934 110.781 108.800 0.078 0.000 2.205 59 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 59 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 59 G C -0.018 174.839 174.900 -0.071 0.000 0.980 59 G CA -0.500 44.462 45.100 -0.230 0.000 0.632 59 G HN 0.414 nan 8.290 nan 0.000 0.533 60 F N 1.465 121.459 119.950 0.072 0.000 2.413 60 F HA 0.524 5.051 4.527 -0.000 0.000 0.359 60 F C 0.896 176.679 175.800 -0.028 0.000 1.122 60 F CA -0.583 57.477 58.000 0.101 0.000 1.160 60 F CB 1.506 40.561 39.000 0.092 0.000 1.146 60 F HN -0.029 nan 8.300 nan 0.000 0.514 61 V N 7.109 127.013 119.914 -0.018 0.000 2.508 61 V HA 0.164 4.284 4.120 -0.000 0.000 0.281 61 V C -1.720 174.342 176.094 -0.054 0.000 1.041 61 V CA -1.621 60.571 62.300 -0.180 0.000 1.016 61 V CB 0.558 32.061 31.823 -0.535 0.000 0.984 61 V HN 0.492 nan 8.190 nan 0.000 0.478 62 P HA 0.210 nan 4.420 nan 0.000 0.267 62 P C -2.693 174.626 177.300 0.031 0.000 1.205 62 P CA -1.303 61.821 63.100 0.039 0.000 0.765 62 P CB 0.162 31.883 31.700 0.035 0.000 0.828 63 P HA 0.049 nan 4.420 nan 0.000 0.269 63 P C 0.884 178.234 177.300 0.083 0.000 1.209 63 P CA 0.381 63.521 63.100 0.066 0.000 0.776 63 P CB 0.278 32.054 31.700 0.126 0.000 0.876 64 T N -2.147 112.455 114.554 0.080 0.000 2.966 64 T HA 0.370 4.720 4.350 -0.000 0.000 0.254 64 T C 0.742 175.498 174.700 0.094 0.000 0.961 64 T CA -0.099 62.054 62.100 0.089 0.000 0.915 64 T CB -0.193 68.726 68.868 0.085 0.000 1.186 64 T HN 0.398 nan 8.240 nan 0.000 0.505 65 A N 1.807 124.667 122.820 0.066 0.000 2.462 65 A HA 0.734 5.054 4.320 -0.000 0.000 0.243 65 A C 0.863 178.600 177.584 0.255 0.000 1.076 65 A CA -0.128 51.950 52.037 0.068 0.000 0.773 65 A CB -0.422 18.532 19.000 -0.076 0.000 1.010 65 A HN 0.909 nan 8.150 nan 0.000 0.493 66 A N 1.125 124.127 122.820 0.303 0.000 2.511 66 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 66 A C 1.559 179.439 177.584 0.494 0.000 1.069 66 A CA 0.750 53.003 52.037 0.361 0.000 0.763 66 A CB -0.601 18.603 19.000 0.341 0.000 1.001 66 A HN 2.758 nan 8.150 nan 0.000 0.498 67 G N 1.177 110.161 108.800 0.305 0.000 2.175 67 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 67 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 67 G C 0.036 175.014 174.900 0.130 0.000 0.982 67 G CA 0.358 45.581 45.100 0.205 0.000 0.641 67 G HN 1.086 nan 8.290 nan 0.000 0.527 68 H N -0.025 119.156 119.070 0.185 0.000 2.685 68 H HA 0.541 5.097 4.556 -0.000 0.000 0.307 68 H C 1.251 176.652 175.328 0.121 0.000 1.017 68 H CA 0.052 56.199 56.048 0.165 0.000 1.237 68 H CB 1.576 31.454 29.762 0.193 0.000 1.409 68 H HN 0.271 nan 8.280 nan 0.000 0.488 69 A N 2.888 125.801 122.820 0.154 0.000 1.972 69 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 69 A C 1.908 179.557 177.584 0.107 0.000 1.169 69 A CA 1.246 53.349 52.037 0.111 0.000 0.635 69 A CB -0.465 18.579 19.000 0.073 0.000 0.810 69 A HN 0.992 nan 8.150 nan 0.000 0.446 70 G N -0.682 108.193 108.800 0.125 0.000 2.225 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 70 G C -0.256 174.678 174.900 0.056 0.000 1.060 70 G CA 0.497 45.660 45.100 0.104 0.000 0.833 70 G HN 0.677 nan 8.290 nan 0.000 0.498 71 E N -1.395 118.831 120.200 0.043 0.000 2.299 71 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 71 E C -0.775 175.814 176.600 -0.020 0.000 0.911 71 E CA -1.194 55.207 56.400 0.002 0.000 0.789 71 E CB 2.229 31.935 29.700 0.010 0.000 1.246 71 E HN 0.222 nan 8.360 nan 0.000 0.427 72 L N 2.174 123.359 121.223 -0.063 0.000 2.356 72 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 72 L C -1.968 174.865 176.870 -0.062 0.000 0.996 72 L CA -0.510 54.278 54.840 -0.088 0.000 0.822 72 L CB 1.097 43.046 42.059 -0.183 0.000 1.256 72 L HN 0.393 nan 8.230 nan 0.000 0.413 73 L N 3.326 124.525 121.223 -0.041 0.000 2.370 73 L HA 0.669 5.009 4.340 -0.000 0.000 0.266 73 L C -0.074 176.793 176.870 -0.005 0.000 1.002 73 L CA -0.346 54.486 54.840 -0.014 0.000 0.818 73 L CB 2.081 44.145 42.059 0.008 0.000 1.325 73 L HN 0.594 nan 8.230 nan 0.000 0.418 74 S N 1.399 117.120 115.700 0.036 0.000 2.474 74 S HA 0.848 5.318 4.470 -0.000 0.000 0.321 74 S C -0.965 173.698 174.600 0.106 0.000 1.080 74 S CA -0.428 57.847 58.200 0.125 0.000 1.106 74 S CB 0.594 63.925 63.200 0.217 0.000 0.984 74 S HN 0.348 nan 8.310 nan 0.000 0.464 75 V N 7.525 127.508 119.914 0.114 0.000 2.638 75 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 75 V C -2.417 173.724 176.094 0.078 0.000 1.052 75 V CA -1.919 60.428 62.300 0.077 0.000 0.885 75 V CB 2.201 34.059 31.823 0.060 0.000 0.999 75 V HN 0.741 nan 8.190 nan 0.000 0.424 76 P HA 0.495 nan 4.420 nan 0.000 0.287 76 P C -1.005 176.319 177.300 0.041 0.000 1.294 76 P CA -0.071 63.053 63.100 0.041 0.000 0.776 76 P CB 1.120 32.829 31.700 0.014 0.000 0.889 77 I N 2.804 123.412 120.570 0.063 0.000 2.439 77 I HA 0.416 4.585 4.170 -0.000 0.000 0.285 77 I C 1.146 177.290 176.117 0.044 0.000 1.021 77 I CA -0.323 61.009 61.300 0.055 0.000 1.091 77 I CB 1.593 39.635 38.000 0.071 0.000 1.242 77 I HN 0.601 nan 8.210 nan 0.000 0.439 78 G N 4.997 113.791 108.800 -0.011 0.000 2.583 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 78 G C 0.681 175.499 174.900 -0.136 0.000 1.203 78 G CA 0.432 45.490 45.100 -0.070 0.000 0.987 78 G HN 0.907 nan 8.290 nan 0.000 0.554 79 A N -0.008 122.622 122.820 -0.317 0.000 2.345 79 A HA 0.482 4.802 4.320 -0.000 0.000 0.225 79 A C 0.816 178.208 177.584 -0.320 0.000 1.243 79 A CA 0.792 52.643 52.037 -0.310 0.000 0.875 79 A CB -0.211 18.599 19.000 -0.316 0.000 0.929 79 A HN 0.679 nan 8.150 nan 0.000 0.502 80 H N -0.024 119.056 119.070 0.018 0.000 2.525 80 H HA 0.467 5.022 4.556 -0.000 0.000 0.340 80 H C -0.329 175.007 175.328 0.012 0.000 1.168 80 H CA -0.534 55.531 56.048 0.027 0.000 1.247 80 H CB 0.746 30.548 29.762 0.068 0.000 1.568 80 H HN 0.036 nan 8.280 nan 0.000 0.536 81 R N 1.679 122.261 120.500 0.135 0.000 2.246 81 R HA 0.328 4.668 4.340 -0.000 0.000 0.332 81 R C -0.892 175.519 176.300 0.185 0.000 0.974 81 R CA -0.731 55.392 56.100 0.038 0.000 0.837 81 R CB 1.059 31.224 30.300 -0.224 0.000 1.145 81 R HN 0.283 nan 8.270 nan 0.000 0.467 82 V N 5.294 125.342 119.914 0.222 0.000 2.435 82 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 82 V C 0.542 176.754 176.094 0.196 0.000 1.030 82 V CA -0.827 61.597 62.300 0.207 0.000 0.881 82 V CB 1.985 33.886 31.823 0.129 0.000 0.983 82 V HN 0.526 nan 8.190 nan 0.000 0.445 83 L N 5.146 126.423 121.223 0.091 0.000 2.265 83 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 83 L C -0.501 176.357 176.870 -0.020 0.000 1.058 83 L CA -0.422 54.377 54.840 -0.067 0.000 0.809 83 L CB 1.495 43.444 42.059 -0.184 0.000 1.179 83 L HN 0.403 nan 8.230 nan 0.000 0.429 84 V N 5.941 125.845 119.914 -0.017 0.000 2.328 84 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 84 V C 0.202 176.292 176.094 -0.006 0.000 1.021 84 V CA -0.402 61.898 62.300 -0.001 0.000 0.838 84 V CB 1.529 33.362 31.823 0.017 0.000 0.999 84 V HN 0.530 nan 8.190 nan 0.000 0.447 85 L N 4.995 126.220 121.223 0.003 0.000 2.302 85 L HA 0.522 4.861 4.340 -0.000 0.000 0.285 85 L C 0.857 177.747 176.870 0.033 0.000 1.090 85 L CA -0.204 54.654 54.840 0.030 0.000 0.866 85 L CB 0.928 43.020 42.059 0.055 0.000 1.244 85 L HN 0.726 nan 8.230 nan 0.000 0.435 86 A N 3.667 126.511 122.820 0.040 0.000 2.539 86 A HA 0.631 4.951 4.320 -0.000 0.000 0.306 86 A C 0.777 178.411 177.584 0.084 0.000 1.392 86 A CA 0.384 52.450 52.037 0.048 0.000 1.060 86 A CB -0.419 18.608 19.000 0.045 0.000 1.134 86 A HN 0.860 nan 8.150 nan 0.000 0.542 87 G N 1.867 110.725 108.800 0.097 0.000 2.617 87 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 87 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 87 G C -0.687 174.375 174.900 0.269 0.000 1.214 87 G CA -0.401 44.857 45.100 0.262 0.000 0.796 87 G HN 1.796 nan 8.290 nan 0.000 0.654 88 R N -0.180 120.543 120.500 0.372 0.000 2.781 88 R HA 0.846 5.186 4.340 -0.000 0.000 0.269 88 R C 0.228 176.375 176.300 -0.255 0.000 1.025 88 R CA -0.847 55.255 56.100 0.002 0.000 0.914 88 R CB 1.244 31.487 30.300 -0.095 0.000 1.236 88 R HN 1.488 nan 8.270 nan 0.000 0.465 89 I N -1.780 118.603 120.570 -0.312 0.000 2.793 89 I HA 0.619 4.789 4.170 -0.000 0.000 0.313 89 I C -0.919 174.852 176.117 -0.577 0.000 0.998 89 I CA -1.186 59.929 61.300 -0.307 0.000 1.140 89 I CB 1.679 39.598 38.000 -0.135 0.000 1.327 89 I HN 0.663 nan 8.210 nan 0.000 0.491 90 H N 1.647 120.534 119.070 -0.305 0.000 2.797 90 H HA 0.626 5.182 4.556 -0.000 0.000 0.372 90 H C 0.551 175.645 175.328 -0.391 0.000 1.168 90 H CA -0.255 55.500 56.048 -0.488 0.000 1.163 90 H CB 1.933 30.974 29.762 -1.202 0.000 1.778 90 H HN 0.717 nan 8.280 nan 0.000 0.551 91 A N 1.215 123.964 122.820 -0.119 0.000 1.972 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 91 A C 1.509 179.077 177.584 -0.027 0.000 1.169 91 A CA 1.864 53.889 52.037 -0.020 0.000 0.635 91 A CB -1.115 17.934 19.000 0.083 0.000 0.810 91 A HN 0.816 nan 8.150 nan 0.000 0.446 92 Y N -0.285 120.047 120.300 0.053 0.000 2.569 92 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 92 Y C 1.388 177.255 175.900 -0.055 0.000 1.144 92 Y CA 0.843 58.930 58.100 -0.021 0.000 1.321 92 Y CB -0.976 37.441 38.460 -0.072 0.000 0.982 92 Y HN 0.410 nan 8.280 nan 0.000 0.558 93 E N 0.361 120.546 120.200 -0.024 0.000 2.502 93 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 93 E C 1.719 178.127 176.600 -0.319 0.000 1.062 93 E CA 0.511 56.872 56.400 -0.064 0.000 0.867 93 E CB -0.191 29.495 29.700 -0.023 0.000 0.888 93 E HN 0.730 nan 8.360 nan 0.000 0.510 94 G N 1.151 109.816 108.800 -0.225 0.000 2.175 94 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 94 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 94 G C -0.143 174.601 174.900 -0.261 0.000 0.982 94 G CA 0.138 45.094 45.100 -0.240 0.000 0.641 94 G HN 0.420 nan 8.290 nan 0.000 0.527 95 H N 0.662 119.724 119.070 -0.013 0.000 2.562 95 H HA 0.484 5.040 4.556 -0.000 0.000 0.352 95 H C 0.436 175.800 175.328 0.060 0.000 1.125 95 H CA 0.059 56.112 56.048 0.008 0.000 1.379 95 H CB 0.863 30.616 29.762 -0.015 0.000 1.464 95 H HN 0.318 nan 8.280 nan 0.000 0.563 96 D N 1.174 121.732 120.400 0.264 0.000 2.449 96 D HA -0.075 4.565 4.640 -0.000 0.000 0.236 96 D C 0.971 177.322 176.300 0.085 0.000 1.149 96 D CA 0.048 54.136 54.000 0.147 0.000 0.878 96 D CB 0.805 41.699 40.800 0.156 0.000 1.198 96 D HN 0.473 nan 8.370 nan 0.000 0.446 97 L N 2.790 123.982 121.223 -0.050 0.000 2.353 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 97 L C 2.470 179.255 176.870 -0.141 0.000 1.133 97 L CA 0.683 55.447 54.840 -0.126 0.000 0.798 97 L CB -0.538 41.352 42.059 -0.281 0.000 0.922 97 L HN 0.584 nan 8.230 nan 0.000 0.445 98 R N 0.188 120.567 120.500 -0.201 0.000 2.105 98 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 98 R C 2.077 178.133 176.300 -0.405 0.000 1.135 98 R CA 1.860 57.755 56.100 -0.341 0.000 0.967 98 R CB -0.322 29.676 30.300 -0.503 0.000 0.861 98 R HN 0.316 nan 8.270 nan 0.000 0.442 99 Y N -0.298 119.939 120.300 -0.105 0.000 2.365 99 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 99 Y C 2.357 178.173 175.900 -0.140 0.000 1.119 99 Y CA 0.621 58.633 58.100 -0.146 0.000 1.203 99 Y CB 0.121 38.477 38.460 -0.173 0.000 1.026 99 Y HN -0.149 nan 8.280 nan 0.000 0.549 100 V N -0.171 119.753 119.914 0.016 0.000 2.427 100 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 100 V C 2.014 178.064 176.094 -0.074 0.000 1.051 100 V CA 1.883 64.161 62.300 -0.036 0.000 1.048 100 V CB -0.650 31.165 31.823 -0.014 0.000 0.666 100 V HN 0.457 nan 8.190 nan 0.000 0.456 101 V N -2.522 117.345 119.914 -0.079 0.000 3.647 101 V HA 0.106 4.226 4.120 -0.000 0.000 0.279 101 V C 2.137 178.155 176.094 -0.126 0.000 1.314 101 V CA 1.064 63.310 62.300 -0.091 0.000 1.125 101 V CB -0.888 30.892 31.823 -0.071 0.000 0.907 101 V HN 0.580 nan 8.190 nan 0.000 0.434 102 H N 2.614 121.532 119.070 -0.252 0.000 2.352 102 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 102 H C -0.264 174.833 175.328 -0.384 0.000 1.097 102 H CA 2.821 58.678 56.048 -0.318 0.000 1.311 102 H CB -1.293 28.242 29.762 -0.378 0.000 1.377 102 H HN 0.373 nan 8.280 nan 0.000 0.504 103 P HA -0.180 nan 4.420 nan 0.000 0.215 103 P C 1.823 178.967 177.300 -0.260 0.000 1.157 103 P CA 1.638 64.414 63.100 -0.539 0.000 0.874 103 P CB -0.005 31.525 31.700 -0.282 0.000 0.790 104 V N -0.417 119.376 119.914 -0.201 0.000 2.427 104 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 104 V C 2.439 178.445 176.094 -0.147 0.000 1.051 104 V CA 1.775 63.993 62.300 -0.137 0.000 1.048 104 V CB -0.927 30.830 31.823 -0.110 0.000 0.666 104 V HN 0.071 nan 8.190 nan 0.000 0.456 105 R N -0.092 120.296 120.500 -0.187 0.000 2.092 105 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 105 R C 2.407 178.607 176.300 -0.167 0.000 1.119 105 R CA 1.318 57.325 56.100 -0.154 0.000 0.970 105 R CB -0.485 29.739 30.300 -0.126 0.000 0.864 105 R HN 0.532 nan 8.270 nan 0.000 0.440 106 A N 1.199 123.845 122.820 -0.290 0.000 1.898 106 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 106 A C 2.347 179.884 177.584 -0.078 0.000 1.181 106 A CA 1.543 53.462 52.037 -0.197 0.000 0.620 106 A CB -0.556 18.298 19.000 -0.243 0.000 0.819 106 A HN 0.373 nan 8.150 nan 0.000 0.442 107 A N -0.109 122.665 122.820 -0.077 0.000 1.902 107 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 107 A C 2.179 179.738 177.584 -0.043 0.000 1.181 107 A CA 2.124 54.131 52.037 -0.051 0.000 0.623 107 A CB -0.434 18.535 19.000 -0.050 0.000 0.818 107 A HN 0.466 nan 8.150 nan 0.000 0.443 108 R N 0.294 120.760 120.500 -0.058 0.000 2.081 108 R HA -0.011 4.328 4.340 -0.000 0.000 0.235 108 R C 2.063 178.345 176.300 -0.029 0.000 1.131 108 R CA 1.947 58.019 56.100 -0.047 0.000 0.960 108 R CB -0.893 29.371 30.300 -0.060 0.000 0.856 108 R HN 0.371 nan 8.270 nan 0.000 0.436 109 A N -0.096 122.706 122.820 -0.031 0.000 2.067 109 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 109 A C 2.094 179.681 177.584 0.005 0.000 1.158 109 A CA 1.438 53.467 52.037 -0.013 0.000 0.661 109 A CB -0.665 18.329 19.000 -0.010 0.000 0.801 109 A HN 0.460 nan 8.150 nan 0.000 0.452 110 A N -2.092 120.732 122.820 0.007 0.000 2.238 110 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 110 A C 1.683 179.307 177.584 0.068 0.000 1.177 110 A CA 1.216 53.276 52.037 0.038 0.000 0.804 110 A CB -0.615 18.393 19.000 0.014 0.000 0.823 110 A HN 1.719 nan 8.150 nan 0.000 0.482 111 G N -2.111 106.711 108.800 0.037 0.000 2.231 111 G HA2 0.135 4.095 3.960 -0.000 0.000 0.206 111 G HA3 0.135 4.095 3.960 -0.000 0.000 0.206 111 G C 0.434 175.350 174.900 0.026 0.000 0.996 111 G CA -0.041 45.081 45.100 0.037 0.000 0.645 111 G HN 1.517 nan 8.290 nan 0.000 0.498 112 A N 0.517 123.350 122.820 0.022 0.000 2.491 112 A HA 0.601 4.921 4.320 -0.000 0.000 0.261 112 A C 1.042 178.602 177.584 -0.040 0.000 1.101 112 A CA 0.959 52.995 52.037 -0.002 0.000 0.772 112 A CB 0.171 19.167 19.000 -0.006 0.000 1.043 112 A HN 0.498 nan 8.150 nan 0.000 0.501 113 Q N 1.764 121.528 119.800 -0.060 0.000 2.247 113 Q HA 0.325 4.665 4.340 -0.000 0.000 0.211 113 Q C -0.625 175.293 176.000 -0.137 0.000 0.861 113 Q CA 0.455 56.207 55.803 -0.086 0.000 0.949 113 Q CB 0.530 29.224 28.738 -0.074 0.000 1.115 113 Q HN 0.796 nan 8.270 nan 0.000 0.507 114 I N 1.489 121.964 120.570 -0.157 0.000 2.499 114 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 114 I C -0.896 175.130 176.117 -0.150 0.000 1.048 114 I CA -0.677 60.483 61.300 -0.233 0.000 1.062 114 I CB 1.813 39.554 38.000 -0.433 0.000 1.238 114 I HN -0.047 nan 8.210 nan 0.000 0.426 115 M N 6.576 126.092 119.600 -0.140 0.000 2.167 115 M HA 0.410 4.890 4.480 -0.000 0.000 0.333 115 M C -0.703 175.557 176.300 -0.066 0.000 1.030 115 M CA -0.782 54.464 55.300 -0.090 0.000 0.963 115 M CB 1.748 34.289 32.600 -0.098 0.000 1.589 115 M HN 0.138 nan 8.290 nan 0.000 0.431 116 V N 5.799 125.698 119.914 -0.025 0.000 2.318 116 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 116 V C 0.001 176.043 176.094 -0.088 0.000 1.030 116 V CA -0.467 61.827 62.300 -0.010 0.000 0.844 116 V CB 0.857 32.711 31.823 0.052 0.000 1.015 116 V HN 0.677 nan 8.190 nan 0.000 0.460 117 L N 5.775 126.940 121.223 -0.097 0.000 2.265 117 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 117 L C 0.610 177.329 176.870 -0.252 0.000 1.033 117 L CA -0.171 54.580 54.840 -0.149 0.000 0.814 117 L CB 1.583 43.588 42.059 -0.090 0.000 1.203 117 L HN 0.720 nan 8.230 nan 0.000 0.423 118 T N 0.444 114.740 114.554 -0.429 0.000 2.925 118 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 118 T C -0.487 173.908 174.700 -0.509 0.000 1.021 118 T CA -0.780 60.876 62.100 -0.739 0.000 1.042 118 T CB 2.178 69.972 68.868 -1.789 0.000 1.037 118 T HN 0.809 nan 8.240 nan 0.000 0.481 119 N N -0.242 118.303 118.700 -0.258 0.000 3.116 119 N HA 0.525 5.265 4.740 -0.000 0.000 0.244 119 N C -1.526 174.247 175.510 0.438 0.000 1.485 119 N CA -1.335 51.778 53.050 0.104 0.000 0.884 119 N CB 1.535 40.068 38.487 0.076 0.000 1.415 119 N HN 0.914 nan 8.380 nan 0.000 0.524 120 A N -0.202 122.872 122.820 0.423 0.000 2.306 120 A HA 0.913 5.233 4.320 -0.000 0.000 0.330 120 A C -0.640 177.145 177.584 0.334 0.000 1.146 120 A CA -0.207 52.053 52.037 0.373 0.000 0.827 120 A CB 1.131 20.323 19.000 0.320 0.000 1.178 120 A HN 1.029 nan 8.150 nan 0.000 0.490 121 A N 0.306 123.284 122.820 0.264 0.000 2.606 121 A HA 0.761 5.081 4.320 -0.000 0.000 0.293 121 A C -0.010 177.654 177.584 0.134 0.000 1.082 121 A CA -0.048 52.132 52.037 0.238 0.000 0.685 121 A CB 0.982 20.168 19.000 0.310 0.000 1.284 121 A HN 1.951 nan 8.150 nan 0.000 0.408 122 G N -0.085 108.767 108.800 0.086 0.000 2.372 122 G HA2 0.542 4.501 3.960 -0.000 0.000 0.283 122 G HA3 0.542 4.501 3.960 -0.000 0.000 0.283 122 G C 0.306 175.223 174.900 0.028 0.000 1.177 122 G CA 0.221 45.340 45.100 0.032 0.000 0.842 122 G HN 1.299 nan 8.290 nan 0.000 0.503 123 G N 0.309 109.120 108.800 0.018 0.000 2.353 123 G HA2 0.443 4.402 3.960 -0.000 0.000 0.284 123 G HA3 0.443 4.402 3.960 -0.000 0.000 0.284 123 G C 0.372 175.275 174.900 0.005 0.000 1.172 123 G CA -0.443 44.668 45.100 0.018 0.000 0.854 123 G HN 0.418 nan 8.290 nan 0.000 0.485 124 L N 1.423 122.650 121.223 0.006 0.000 2.609 124 L HA 0.355 4.695 4.340 -0.000 0.000 0.230 124 L C 1.697 178.569 176.870 0.003 0.000 1.064 124 L CA 0.225 55.065 54.840 -0.000 0.000 0.873 124 L CB -0.068 41.988 42.059 -0.005 0.000 1.139 124 L HN 0.445 nan 8.230 nan 0.000 0.490 125 R N 0.431 120.935 120.500 0.007 0.000 2.298 125 R HA 0.324 4.663 4.340 -0.000 0.000 0.310 125 R C 1.364 177.667 176.300 0.006 0.000 1.068 125 R CA 0.434 56.539 56.100 0.008 0.000 0.957 125 R CB 1.171 31.478 30.300 0.011 0.000 1.003 125 R HN 0.195 nan 8.270 nan 0.000 0.454 126 A N 3.939 126.762 122.820 0.004 0.000 2.042 126 A HA -0.231 4.089 4.320 -0.000 0.000 0.222 126 A C 1.385 178.971 177.584 0.003 0.000 1.167 126 A CA 2.078 54.116 52.037 0.002 0.000 0.649 126 A CB -0.411 18.590 19.000 0.002 0.000 0.809 126 A HN 0.962 nan 8.150 nan 0.000 0.457 127 D N -0.899 119.504 120.400 0.005 0.000 2.349 127 D HA 0.057 4.697 4.640 -0.000 0.000 0.215 127 D C 0.414 176.718 176.300 0.007 0.000 1.016 127 D CA -0.002 54.001 54.000 0.006 0.000 0.870 127 D CB -0.188 40.616 40.800 0.007 0.000 0.917 127 D HN 0.439 nan 8.370 nan 0.000 0.524 128 L N 1.273 122.501 121.223 0.009 0.000 2.305 128 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 128 L C 0.303 177.177 176.870 0.006 0.000 1.085 128 L CA -0.362 54.485 54.840 0.012 0.000 0.813 128 L CB 1.323 43.393 42.059 0.019 0.000 1.157 128 L HN -0.129 nan 8.230 nan 0.000 0.436 129 Q N 1.715 121.517 119.800 0.004 0.000 2.348 129 Q HA 0.459 4.799 4.340 -0.000 0.000 0.271 129 Q C -0.867 175.129 176.000 -0.007 0.000 1.067 129 Q CA -1.061 54.740 55.803 -0.004 0.000 0.839 129 Q CB 2.907 31.641 28.738 -0.007 0.000 1.354 129 Q HN 0.324 nan 8.270 nan 0.000 0.447 130 V N 1.426 121.332 119.914 -0.014 0.000 2.599 130 V HA 0.157 4.277 4.120 -0.000 0.000 0.300 130 V C 1.264 177.341 176.094 -0.029 0.000 1.034 130 V CA 1.916 64.204 62.300 -0.020 0.000 1.115 130 V CB 0.277 32.084 31.823 -0.027 0.000 0.934 130 V HN 1.131 nan 8.190 nan 0.000 0.485 131 G N 3.369 112.146 108.800 -0.038 0.000 2.175 131 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 131 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 131 G C 0.246 175.113 174.900 -0.055 0.000 0.982 131 G CA 0.340 45.403 45.100 -0.061 0.000 0.641 131 G HN 0.796 nan 8.290 nan 0.000 0.527 132 Q N 1.612 121.396 119.800 -0.026 0.000 2.274 132 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 132 Q C -2.405 173.603 176.000 0.013 0.000 0.927 132 Q CA -2.109 53.689 55.803 -0.009 0.000 0.939 132 Q CB 1.864 30.604 28.738 0.004 0.000 1.201 132 Q HN 0.290 nan 8.270 nan 0.000 0.426 133 P HA 0.134 nan 4.420 nan 0.000 0.285 133 P C -1.118 176.236 177.300 0.090 0.000 1.259 133 P CA -0.263 62.885 63.100 0.080 0.000 0.794 133 P CB 1.337 33.086 31.700 0.082 0.000 0.940 134 V N 4.586 124.569 119.914 0.116 0.000 2.531 134 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 134 V C 0.509 176.650 176.094 0.079 0.000 1.034 134 V CA -0.870 61.480 62.300 0.085 0.000 0.865 134 V CB 1.876 33.745 31.823 0.076 0.000 0.995 134 V HN 0.407 nan 8.190 nan 0.000 0.424 135 L N 4.972 126.228 121.223 0.055 0.000 2.380 135 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 135 L C -0.122 176.736 176.870 -0.021 0.000 1.138 135 L CA -0.137 54.723 54.840 0.034 0.000 0.832 135 L CB 0.747 42.832 42.059 0.043 0.000 1.124 135 L HN 0.480 nan 8.230 nan 0.000 0.454 136 I N 2.325 122.838 120.570 -0.096 0.000 2.322 136 I HA -0.000 4.170 4.170 -0.000 0.000 0.292 136 I C 1.262 177.189 176.117 -0.318 0.000 1.060 136 I CA 0.091 61.225 61.300 -0.276 0.000 1.309 136 I CB 1.378 39.045 38.000 -0.555 0.000 1.415 136 I HN 0.793 nan 8.210 nan 0.000 0.492 137 S N 3.136 118.717 115.700 -0.198 0.000 2.458 137 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 137 S C 0.425 174.967 174.600 -0.096 0.000 1.019 137 S CA 0.183 58.328 58.200 -0.093 0.000 0.937 137 S CB 0.220 63.402 63.200 -0.030 0.000 0.788 137 S HN 0.738 nan 8.310 nan 0.000 0.511 138 D N -0.472 119.797 120.400 -0.218 0.000 2.769 138 D HA 0.279 4.919 4.640 -0.000 0.000 0.309 138 D C -1.558 174.700 176.300 -0.069 0.000 1.315 138 D CA -0.498 53.450 54.000 -0.086 0.000 0.780 138 D CB 1.136 41.939 40.800 0.006 0.000 1.312 138 D HN 0.499 nan 8.370 nan 0.000 0.437 139 H N -0.955 118.184 119.070 0.116 0.000 2.985 139 H HA 0.697 5.253 4.556 -0.000 0.000 0.360 139 H C -1.109 174.289 175.328 0.118 0.000 1.221 139 H CA -1.037 55.098 56.048 0.145 0.000 1.121 139 H CB 1.394 31.327 29.762 0.285 0.000 1.854 139 H HN 0.195 nan 8.280 nan 0.000 0.551 140 L N 2.542 123.960 121.223 0.324 0.000 2.342 140 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 140 L C -0.158 176.749 176.870 0.061 0.000 0.997 140 L CA -0.864 54.086 54.840 0.183 0.000 0.838 140 L CB 1.448 43.551 42.059 0.073 0.000 1.224 140 L HN 0.591 nan 8.230 nan 0.000 0.416 141 N N 4.832 123.566 118.700 0.056 0.000 2.439 141 N HA 0.212 4.952 4.740 -0.000 0.000 0.243 141 N C -0.179 175.321 175.510 -0.017 0.000 1.088 141 N CA -0.082 52.919 53.050 -0.080 0.000 0.940 141 N CB 0.702 39.155 38.487 -0.055 0.000 1.180 141 N HN 0.607 nan 8.380 nan 0.000 0.505 142 L N 2.808 124.009 121.223 -0.037 0.000 2.984 142 L HA 0.167 4.507 4.340 -0.000 0.000 0.246 142 L C 1.494 178.369 176.870 0.009 0.000 1.268 142 L CA -0.064 54.773 54.840 -0.005 0.000 1.054 142 L CB -0.059 41.991 42.059 -0.014 0.000 1.393 142 L HN 0.522 nan 8.230 nan 0.000 0.532 143 T N -4.069 110.497 114.554 0.021 0.000 3.022 143 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 143 T C 1.309 176.063 174.700 0.091 0.000 1.060 143 T CA 0.486 62.627 62.100 0.069 0.000 1.013 143 T CB 0.486 69.432 68.868 0.129 0.000 0.982 143 T HN 0.290 nan 8.240 nan 0.000 0.508 144 A N 0.793 123.662 122.820 0.081 0.000 2.887 144 A HA -0.181 4.139 4.320 -0.000 0.000 0.257 144 A C 0.489 178.124 177.584 0.086 0.000 1.372 144 A CA 1.272 53.353 52.037 0.074 0.000 0.879 144 A CB -2.282 16.751 19.000 0.056 0.000 1.082 144 A HN 0.726 nan 8.150 nan 0.000 0.703 145 R N -1.287 119.296 120.500 0.138 0.000 2.905 145 R HA 0.857 5.197 4.340 -0.000 0.000 0.260 145 R C -0.320 176.080 176.300 0.167 0.000 1.086 145 R CA 0.044 56.211 56.100 0.112 0.000 0.978 145 R CB 1.825 32.159 30.300 0.057 0.000 1.215 145 R HN 0.647 nan 8.270 nan 0.000 0.480 146 S N -0.090 115.618 115.700 0.014 0.000 2.537 146 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 146 S C -2.342 172.179 174.600 -0.131 0.000 1.142 146 S CA -1.289 56.928 58.200 0.028 0.000 0.870 146 S CB 1.813 65.046 63.200 0.054 0.000 1.112 146 S HN 0.523 nan 8.310 nan 0.000 0.466 147 P HA 0.212 nan 4.420 nan 0.000 0.245 147 P C -0.090 177.149 177.300 -0.103 0.000 1.206 147 P CA 0.135 63.141 63.100 -0.157 0.000 0.781 147 P CB 0.074 31.709 31.700 -0.108 0.000 0.994 148 L N 1.013 122.194 121.223 -0.069 0.000 2.357 148 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 148 L C 0.334 177.148 176.870 -0.092 0.000 1.080 148 L CA -1.047 53.744 54.840 -0.082 0.000 0.803 148 L CB 1.630 43.647 42.059 -0.071 0.000 1.174 148 L HN -0.246 nan 8.230 nan 0.000 0.443 149 V N -1.234 118.612 119.914 -0.114 0.000 2.569 149 V HA 0.818 4.938 4.120 -0.000 0.000 0.301 149 V C 0.046 176.057 176.094 -0.139 0.000 1.044 149 V CA -0.591 61.645 62.300 -0.108 0.000 0.874 149 V CB 0.924 32.693 31.823 -0.090 0.000 1.002 149 V HN 1.001 nan 8.190 nan 0.000 0.424 150 G N 2.654 111.368 108.800 -0.144 0.000 2.666 150 G HA2 0.308 4.268 3.960 -0.000 0.000 0.185 150 G HA3 0.308 4.268 3.960 -0.000 0.000 0.185 150 G C 1.191 175.911 174.900 -0.300 0.000 0.483 150 G CA 0.491 45.490 45.100 -0.169 0.000 0.902 150 G HN 2.882 nan 8.290 nan 0.000 0.380 151 G N 1.381 109.856 108.800 -0.540 0.000 2.189 151 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 151 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 151 G C 0.373 174.683 174.900 -0.982 0.000 0.975 151 G CA 0.974 45.603 45.100 -0.785 0.000 0.644 151 G HN 1.303 nan 8.290 nan 0.000 0.537 152 E N 0.530 120.262 120.200 -0.780 0.000 1.856 152 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 152 E C -0.609 175.725 176.600 -0.443 0.000 1.137 152 E CA -0.550 55.572 56.400 -0.463 0.000 1.007 152 E CB -0.106 29.443 29.700 -0.251 0.000 1.117 152 E HN 0.315 nan 8.360 nan 0.000 0.438 153 F N 1.762 121.707 119.950 -0.007 0.000 2.499 153 F HA 0.134 4.661 4.527 -0.000 0.000 0.353 153 F C 0.215 176.011 175.800 -0.006 0.000 1.196 153 F CA -0.781 57.217 58.000 -0.004 0.000 1.244 153 F CB 0.090 39.088 39.000 -0.003 0.000 1.577 153 F HN 0.009 nan 8.300 nan 0.000 0.614 154 V N 1.512 121.494 119.914 0.113 0.000 2.498 154 V HA 0.096 4.216 4.120 -0.000 0.000 0.279 154 V C 0.109 176.239 176.094 0.060 0.000 1.048 154 V CA -0.879 61.457 62.300 0.060 0.000 0.967 154 V CB 1.414 33.247 31.823 0.016 0.000 0.988 154 V HN 0.480 nan 8.190 nan 0.000 0.473 155 D N 3.725 124.147 120.400 0.037 0.000 2.351 155 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 155 D C 0.442 176.740 176.300 -0.004 0.000 1.137 155 D CA -0.046 53.966 54.000 0.021 0.000 0.879 155 D CB 0.861 41.667 40.800 0.011 0.000 1.181 155 D HN 0.482 nan 8.370 nan 0.000 0.448 156 L N 3.276 124.496 121.223 -0.006 0.000 2.872 156 L HA 0.192 4.532 4.340 -0.000 0.000 0.245 156 L C 0.350 177.191 176.870 -0.049 0.000 1.211 156 L CA -0.249 54.567 54.840 -0.041 0.000 1.013 156 L CB 0.092 42.130 42.059 -0.034 0.000 1.326 156 L HN 0.406 nan 8.230 nan 0.000 0.525 157 T N 0.198 114.735 114.554 -0.029 0.000 2.884 157 T HA 0.041 4.391 4.350 -0.000 0.000 0.298 157 T C 0.338 175.020 174.700 -0.030 0.000 0.998 157 T CA -0.068 62.019 62.100 -0.020 0.000 1.124 157 T CB 0.639 69.500 68.868 -0.011 0.000 0.931 157 T HN 0.231 nan 8.240 nan 0.000 0.531 158 D N 1.025 121.416 120.400 -0.015 0.000 2.772 158 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 158 D C 1.251 177.520 176.300 -0.052 0.000 1.143 158 D CA 0.840 54.834 54.000 -0.011 0.000 0.700 158 D CB -1.167 39.624 40.800 -0.015 0.000 1.076 158 D HN 0.703 nan 8.370 nan 0.000 0.430 159 A N -0.886 121.879 122.820 -0.092 0.000 1.948 159 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 159 A C 0.834 178.174 177.584 -0.406 0.000 1.177 159 A CA 1.155 53.035 52.037 -0.260 0.000 0.636 159 A CB -0.221 18.561 19.000 -0.363 0.000 0.815 159 A HN 0.367 nan 8.150 nan 0.000 0.449 160 Y N 0.365 120.618 120.300 -0.078 0.000 2.717 160 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 160 Y C 0.895 176.766 175.900 -0.048 0.000 1.017 160 Y CA -0.605 57.460 58.100 -0.058 0.000 1.275 160 Y CB 0.612 39.046 38.460 -0.043 0.000 1.109 160 Y HN 0.129 nan 8.280 nan 0.000 0.511 161 S N 4.662 120.363 115.700 0.003 0.000 3.298 161 S HA -0.091 4.379 4.470 -0.000 0.000 0.389 161 S C -1.417 173.198 174.600 0.025 0.000 1.186 161 S CA -0.719 57.474 58.200 -0.012 0.000 1.034 161 S CB 0.486 63.647 63.200 -0.066 0.000 0.735 161 S HN 0.451 nan 8.310 nan 0.000 0.510 162 P HA -0.104 nan 4.420 nan 0.000 0.217 162 P C 1.763 179.082 177.300 0.032 0.000 1.150 162 P CA 0.536 63.655 63.100 0.033 0.000 0.832 162 P CB 0.090 31.804 31.700 0.023 0.000 0.787 163 R N 0.168 120.678 120.500 0.017 0.000 2.083 163 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 163 R C 2.067 178.394 176.300 0.044 0.000 1.137 163 R CA 1.484 57.596 56.100 0.021 0.000 0.951 163 R CB -1.158 29.141 30.300 -0.003 0.000 0.851 163 R HN 0.238 nan 8.270 nan 0.000 0.434 164 L N -0.163 121.076 121.223 0.027 0.000 2.093 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 2.651 179.601 176.870 0.134 0.000 1.085 164 L CA 1.209 56.097 54.840 0.080 0.000 0.755 164 L CB -0.345 41.702 42.059 -0.020 0.000 0.904 164 L HN 0.138 nan 8.230 nan 0.000 0.435 165 R N -0.426 120.129 120.500 0.092 0.000 2.115 165 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 165 R C 2.313 178.661 176.300 0.079 0.000 1.111 165 R CA 0.748 56.901 56.100 0.088 0.000 0.976 165 R CB -0.130 30.212 30.300 0.069 0.000 0.870 165 R HN 0.192 nan 8.270 nan 0.000 0.445 166 E N 0.981 121.223 120.200 0.071 0.000 2.106 166 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 166 E C 1.896 178.540 176.600 0.073 0.000 0.984 166 E CA 1.068 57.505 56.400 0.061 0.000 0.806 166 E CB 0.027 29.758 29.700 0.051 0.000 0.750 166 E HN 0.311 nan 8.360 nan 0.000 0.458 167 L N 0.087 121.372 121.223 0.104 0.000 2.083 167 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 167 L C 2.594 179.520 176.870 0.093 0.000 1.083 167 L CA 1.106 56.017 54.840 0.118 0.000 0.752 167 L CB -0.519 41.667 42.059 0.211 0.000 0.899 167 L HN 0.077 nan 8.230 nan 0.000 0.433 168 A N 0.094 122.979 122.820 0.109 0.000 1.902 168 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 168 A C 2.367 179.985 177.584 0.056 0.000 1.181 168 A CA 1.434 53.520 52.037 0.080 0.000 0.623 168 A CB -0.469 18.591 19.000 0.100 0.000 0.818 168 A HN 0.314 nan 8.150 nan 0.000 0.443 169 R N -0.783 119.750 120.500 0.056 0.000 2.189 169 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 169 R C 2.280 178.601 176.300 0.034 0.000 1.092 169 R CA 1.270 57.395 56.100 0.042 0.000 0.989 169 R CB -0.211 30.113 30.300 0.040 0.000 0.876 169 R HN 0.683 nan 8.270 nan 0.000 0.457 170 Q N -0.546 119.276 119.800 0.037 0.000 2.167 170 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 170 Q C 2.094 178.106 176.000 0.020 0.000 0.970 170 Q CA 1.416 57.237 55.803 0.029 0.000 0.855 170 Q CB 0.103 28.862 28.738 0.034 0.000 0.911 170 Q HN 0.155 nan 8.270 nan 0.000 0.438 171 S N 0.212 115.923 115.700 0.018 0.000 2.362 171 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 171 S C 0.290 174.898 174.600 0.013 0.000 1.032 171 S CA 1.043 59.247 58.200 0.008 0.000 0.973 171 S CB 0.247 63.447 63.200 -0.001 0.000 0.849 171 S HN 0.258 nan 8.310 nan 0.000 0.465 172 D N -0.291 120.121 120.400 0.020 0.000 2.330 172 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 172 D C -2.412 173.902 176.300 0.023 0.000 1.306 172 D CA -1.925 52.087 54.000 0.020 0.000 0.956 172 D CB 1.556 42.369 40.800 0.022 0.000 1.261 172 D HN -0.028 nan 8.370 nan 0.000 0.544 173 P HA -0.164 nan 4.420 nan 0.000 0.222 173 P C 1.221 178.533 177.300 0.020 0.000 1.142 173 P CA 0.914 64.026 63.100 0.020 0.000 0.788 173 P CB 0.311 32.021 31.700 0.016 0.000 0.767 174 Q N -0.403 119.407 119.800 0.018 0.000 2.167 174 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 174 Q C 0.449 176.461 176.000 0.021 0.000 0.970 174 Q CA 0.353 56.166 55.803 0.017 0.000 0.855 174 Q CB -0.472 28.273 28.738 0.013 0.000 0.911 174 Q HN 0.219 nan 8.270 nan 0.000 0.438 175 L N 1.743 122.982 121.223 0.027 0.000 2.640 175 L HA -0.087 4.253 4.340 -0.000 0.000 0.280 175 L C 0.268 177.158 176.870 0.032 0.000 1.229 175 L CA -0.207 54.654 54.840 0.035 0.000 0.919 175 L CB 0.042 42.128 42.059 0.045 0.000 1.168 175 L HN 0.201 nan 8.230 nan 0.000 0.496 176 A N 4.842 127.681 122.820 0.032 0.000 2.256 176 A HA 0.665 4.985 4.320 -0.000 0.000 0.318 176 A C -0.249 177.353 177.584 0.030 0.000 1.103 176 A CA -0.547 51.506 52.037 0.028 0.000 0.860 176 A CB 0.836 19.851 19.000 0.025 0.000 1.182 176 A HN 0.770 nan 8.150 nan 0.000 0.501 177 E N -1.193 119.021 120.200 0.024 0.000 2.299 177 E HA 0.643 4.993 4.350 -0.000 0.000 0.265 177 E C -0.339 176.269 176.600 0.014 0.000 0.911 177 E CA -0.792 55.618 56.400 0.016 0.000 0.789 177 E CB 2.424 32.132 29.700 0.012 0.000 1.246 177 E HN 0.942 nan 8.360 nan 0.000 0.427 178 G N -0.131 108.671 108.800 0.004 0.000 2.646 178 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 178 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 178 G C -1.437 173.463 174.900 0.001 0.000 1.445 178 G CA -0.595 44.512 45.100 0.012 0.000 0.814 178 G HN 0.283 nan 8.290 nan 0.000 0.495 179 V N 1.132 121.056 119.914 0.017 0.000 2.432 179 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 179 V C -0.497 175.645 176.094 0.079 0.000 1.046 179 V CA -0.464 61.853 62.300 0.029 0.000 0.945 179 V CB 0.889 32.730 31.823 0.029 0.000 0.992 179 V HN 0.645 nan 8.190 nan 0.000 0.471 180 Y N 4.687 124.962 120.300 -0.043 0.000 2.327 180 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 180 Y C 0.346 176.260 175.900 0.024 0.000 1.035 180 Y CA -0.626 57.467 58.100 -0.012 0.000 1.165 180 Y CB 0.951 39.387 38.460 -0.039 0.000 1.181 180 Y HN 0.694 nan 8.280 nan 0.000 0.494 181 A N 4.887 127.450 122.820 -0.428 0.000 2.260 181 A HA 0.608 4.928 4.320 -0.000 0.000 0.308 181 A C 0.160 177.390 177.584 -0.590 0.000 1.254 181 A CA -0.143 51.695 52.037 -0.331 0.000 0.874 181 A CB -0.072 18.806 19.000 -0.203 0.000 1.153 181 A HN 1.043 nan 8.150 nan 0.000 0.527 182 G N 2.083 110.699 108.800 -0.307 0.000 2.329 182 G HA2 0.528 4.488 3.960 -0.000 0.000 0.309 182 G HA3 0.528 4.488 3.960 -0.000 0.000 0.309 182 G C -0.678 174.146 174.900 -0.127 0.000 1.110 182 G CA -0.161 44.824 45.100 -0.192 0.000 0.923 182 G HN 0.487 nan 8.290 nan 0.000 0.430 183 L N 3.292 124.458 121.223 -0.095 0.000 2.304 183 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 183 L C -1.314 175.553 176.870 -0.004 0.000 1.010 183 L CA -2.072 52.736 54.840 -0.053 0.000 0.813 183 L CB 2.180 44.194 42.059 -0.074 0.000 1.315 183 L HN 0.251 nan 8.230 nan 0.000 0.445 184 P HA 0.068 nan 4.420 nan 0.000 0.215 184 P C 0.225 177.555 177.300 0.051 0.000 1.157 184 P CA 1.187 64.319 63.100 0.053 0.000 0.859 184 P CB 0.110 31.842 31.700 0.053 0.000 0.786 185 G N -0.559 108.150 108.800 -0.150 0.000 2.693 185 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.226 185 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.226 185 G C -1.947 172.797 174.900 -0.261 0.000 1.354 185 G CA 0.007 44.909 45.100 -0.329 0.000 0.873 185 G HN 0.132 nan 8.290 nan 0.000 0.562 186 P HA 0.084 nan 4.420 nan 0.000 0.251 186 P C 0.642 177.561 177.300 -0.634 0.000 1.223 186 P CA 0.903 63.572 63.100 -0.718 0.000 0.796 186 P CB -0.183 30.982 31.700 -0.893 0.000 1.068 187 H N -0.719 118.149 119.070 -0.336 0.000 2.707 187 H HA 0.113 4.669 4.556 -0.000 0.000 0.359 187 H C -0.431 174.746 175.328 -0.251 0.000 1.113 187 H CA -0.397 55.474 56.048 -0.296 0.000 1.422 187 H CB -0.143 29.536 29.762 -0.138 0.000 1.443 187 H HN 0.026 nan 8.280 nan 0.000 0.591 188 Y N 0.786 121.089 120.300 0.006 0.000 2.281 188 Y HA 0.056 4.606 4.550 -0.000 0.000 0.337 188 Y C 0.829 176.773 175.900 0.074 0.000 1.304 188 Y CA -0.639 57.452 58.100 -0.015 0.000 1.465 188 Y CB 0.641 39.103 38.460 0.002 0.000 1.350 188 Y HN 0.631 nan 8.280 nan 0.000 0.575 189 E N 0.039 120.371 120.200 0.221 0.000 2.374 189 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 189 E C -0.213 176.462 176.600 0.124 0.000 1.101 189 E CA -0.487 56.006 56.400 0.155 0.000 0.907 189 E CB 0.425 30.174 29.700 0.082 0.000 1.014 189 E HN 0.523 nan 8.360 nan 0.000 0.427 190 T N -1.442 113.168 114.554 0.095 0.000 2.899 190 T HA 0.246 4.596 4.350 -0.000 0.000 0.284 190 T C -1.896 172.827 174.700 0.038 0.000 1.004 190 T CA -1.797 60.338 62.100 0.058 0.000 1.043 190 T CB 1.110 70.001 68.868 0.039 0.000 1.013 190 T HN 0.088 nan 8.240 nan 0.000 0.518 191 P HA -0.046 nan 4.420 nan 0.000 0.215 191 P C 1.672 178.980 177.300 0.013 0.000 1.153 191 P CA 1.507 64.616 63.100 0.014 0.000 0.853 191 P CB -0.276 31.429 31.700 0.009 0.000 0.788 192 A N -0.178 122.650 122.820 0.014 0.000 1.933 192 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 192 A C 2.106 179.699 177.584 0.015 0.000 1.175 192 A CA 1.677 53.722 52.037 0.012 0.000 0.628 192 A CB -1.156 17.851 19.000 0.011 0.000 0.814 192 A HN 0.196 nan 8.150 nan 0.000 0.444 193 E N -0.445 119.769 120.200 0.023 0.000 2.106 193 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 193 E C 1.776 178.386 176.600 0.017 0.000 0.984 193 E CA 0.840 57.255 56.400 0.025 0.000 0.806 193 E CB -0.143 29.583 29.700 0.044 0.000 0.750 193 E HN 0.509 nan 8.360 nan 0.000 0.458 194 I N 1.032 121.612 120.570 0.015 0.000 2.252 194 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 194 I C 2.214 178.333 176.117 0.003 0.000 1.102 194 I CA 1.374 62.677 61.300 0.006 0.000 1.385 194 I CB -0.808 37.195 38.000 0.005 0.000 1.064 194 I HN 0.097 nan 8.210 nan 0.000 0.414 195 R N -0.019 120.484 120.500 0.005 0.000 2.092 195 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 195 R C 2.269 178.572 176.300 0.005 0.000 1.119 195 R CA 1.277 57.380 56.100 0.004 0.000 0.970 195 R CB -0.341 29.962 30.300 0.005 0.000 0.864 195 R HN 0.368 nan 8.270 nan 0.000 0.440 196 M N 0.918 120.522 119.600 0.006 0.000 2.086 196 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 196 M C 1.890 178.192 176.300 0.004 0.000 1.067 196 M CA 1.718 57.022 55.300 0.007 0.000 1.116 196 M CB -0.042 32.564 32.600 0.010 0.000 1.348 196 M HN 0.118 nan 8.290 nan 0.000 0.407 197 L N 0.034 121.258 121.223 0.000 0.000 2.083 197 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 197 L C 2.548 179.415 176.870 -0.004 0.000 1.083 197 L CA 1.459 56.295 54.840 -0.007 0.000 0.752 197 L CB -0.810 41.238 42.059 -0.019 0.000 0.899 197 L HN 0.475 nan 8.230 nan 0.000 0.433 198 Q N -0.669 119.130 119.800 -0.002 0.000 2.084 198 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 198 Q C 2.187 178.189 176.000 0.004 0.000 0.978 198 Q CA 2.014 57.817 55.803 0.000 0.000 0.844 198 Q CB -0.171 28.567 28.738 0.001 0.000 0.898 198 Q HN 0.439 nan 8.270 nan 0.000 0.426 199 T N 1.234 115.791 114.554 0.004 0.000 2.833 199 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 199 T C 1.598 176.303 174.700 0.008 0.000 1.054 199 T CA 0.786 62.889 62.100 0.006 0.000 1.135 199 T CB -0.043 68.829 68.868 0.007 0.000 0.869 199 T HN 0.198 nan 8.240 nan 0.000 0.466 200 L N 0.133 121.360 121.223 0.008 0.000 2.552 200 L HA 0.228 4.567 4.340 -0.000 0.000 0.227 200 L C 1.931 178.808 176.870 0.013 0.000 1.146 200 L CA 0.507 55.353 54.840 0.011 0.000 0.858 200 L CB -0.359 41.706 42.059 0.010 0.000 0.969 200 L HN 0.488 nan 8.230 nan 0.000 0.451 201 G N -0.160 108.647 108.800 0.010 0.000 2.144 201 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 201 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 201 G C 0.266 175.172 174.900 0.011 0.000 0.988 201 G CA -0.128 44.979 45.100 0.012 0.000 0.659 201 G HN 0.452 nan 8.290 nan 0.000 0.522 202 A N -0.023 122.799 122.820 0.003 0.000 2.363 202 A HA 0.654 4.974 4.320 -0.000 0.000 0.270 202 A C 0.883 178.465 177.584 -0.003 0.000 1.121 202 A CA 0.475 52.508 52.037 -0.005 0.000 0.800 202 A CB 0.513 19.495 19.000 -0.030 0.000 1.052 202 A HN 0.148 nan 8.150 nan 0.000 0.493 203 D N 0.899 121.302 120.400 0.005 0.000 2.454 203 D HA 0.218 4.858 4.640 -0.000 0.000 0.219 203 D C -0.085 176.225 176.300 0.017 0.000 1.081 203 D CA 0.802 54.810 54.000 0.013 0.000 0.867 203 D CB 0.382 41.196 40.800 0.022 0.000 1.054 203 D HN 0.468 nan 8.370 nan 0.000 0.500 204 L N 0.483 121.714 121.223 0.013 0.000 2.409 204 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 204 L C -0.945 175.852 176.870 -0.121 0.000 0.992 204 L CA -0.974 53.878 54.840 0.020 0.000 0.817 204 L CB 3.433 45.584 42.059 0.153 0.000 1.350 204 L HN -0.325 nan 8.230 nan 0.000 0.411 205 V N 0.909 120.743 119.914 -0.132 0.000 2.638 205 V HA 0.986 5.106 4.120 -0.000 0.000 0.306 205 V C -0.384 175.587 176.094 -0.204 0.000 1.052 205 V CA 0.235 62.382 62.300 -0.255 0.000 0.885 205 V CB 1.743 33.496 31.823 -0.116 0.000 0.999 205 V HN 0.869 nan 8.190 nan 0.000 0.424 206 G N 4.615 113.186 108.800 -0.381 0.000 2.749 206 G HA2 0.553 4.513 3.960 -0.000 0.000 0.300 206 G HA3 0.553 4.513 3.960 -0.000 0.000 0.300 206 G C -0.854 174.082 174.900 0.060 0.000 1.352 206 G CA -0.628 44.477 45.100 0.008 0.000 0.789 206 G HN 0.668 nan 8.290 nan 0.000 0.509 207 M N 1.403 121.155 119.600 0.253 0.000 2.809 207 M HA 0.356 4.835 4.480 -0.000 0.000 0.388 207 M C 0.262 176.747 176.300 0.308 0.000 1.248 207 M CA -0.353 55.094 55.300 0.246 0.000 0.885 207 M CB 0.882 33.660 32.600 0.297 0.000 1.386 207 M HN 0.628 nan 8.290 nan 0.000 0.509 208 S N -2.754 113.145 115.700 0.333 0.000 3.003 208 S HA 0.604 5.074 4.470 -0.000 0.000 0.313 208 S C 0.577 175.269 174.600 0.152 0.000 1.230 208 S CA 0.262 58.594 58.200 0.220 0.000 0.977 208 S CB 1.405 64.741 63.200 0.226 0.000 1.340 208 S HN 0.237 nan 8.310 nan 0.000 0.608 209 T N 0.409 114.979 114.554 0.027 0.000 12.001 209 T HA -0.312 4.038 4.350 -0.000 0.000 0.418 209 T C 1.679 176.364 174.700 -0.026 0.000 1.451 209 T CA 3.285 65.356 62.100 -0.049 0.000 2.406 209 T CB -2.757 65.956 68.868 -0.259 0.000 2.860 209 T HN 1.861 nan 8.240 nan 0.000 0.883 210 V N 0.351 120.214 119.914 -0.085 0.000 2.324 210 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 210 V C 1.993 177.980 176.094 -0.178 0.000 1.060 210 V CA 2.869 64.983 62.300 -0.309 0.000 1.042 210 V CB -1.089 30.348 31.823 -0.644 0.000 0.650 210 V HN 0.820 nan 8.190 nan 0.000 0.450 211 H N 0.515 119.566 119.070 -0.031 0.000 2.395 211 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 211 H C 2.418 177.729 175.328 -0.029 0.000 1.070 211 H CA 1.531 57.566 56.048 -0.022 0.000 1.356 211 H CB 0.018 29.764 29.762 -0.027 0.000 1.401 211 H HN 0.463 nan 8.280 nan 0.000 0.524 212 E N -0.045 120.198 120.200 0.072 0.000 2.110 212 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 212 E C 2.169 178.755 176.600 -0.023 0.000 0.988 212 E CA 1.636 58.036 56.400 0.000 0.000 0.804 212 E CB -0.137 29.544 29.700 -0.032 0.000 0.745 212 E HN 0.324 nan 8.360 nan 0.000 0.458 213 T N 0.647 115.195 114.554 -0.011 0.000 2.777 213 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 213 T C 1.888 176.557 174.700 -0.052 0.000 1.040 213 T CA 0.901 62.956 62.100 -0.075 0.000 1.141 213 T CB -0.210 68.621 68.868 -0.062 0.000 0.868 213 T HN 0.093 nan 8.240 nan 0.000 0.444 214 I N 1.252 121.850 120.570 0.045 0.000 2.179 214 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 214 I C 2.910 179.026 176.117 -0.003 0.000 1.088 214 I CA 1.154 62.483 61.300 0.048 0.000 1.357 214 I CB -0.465 37.604 38.000 0.116 0.000 1.051 214 I HN 0.192 nan 8.210 nan 0.000 0.409 215 A N 0.728 123.544 122.820 -0.007 0.000 1.902 215 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 215 A C 2.548 180.095 177.584 -0.060 0.000 1.181 215 A CA 1.838 53.852 52.037 -0.038 0.000 0.623 215 A CB -0.834 18.138 19.000 -0.045 0.000 0.818 215 A HN 0.436 nan 8.150 nan 0.000 0.443 216 A N -0.211 122.565 122.820 -0.073 0.000 1.883 216 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 216 A C 2.250 179.778 177.584 -0.094 0.000 1.186 216 A CA 1.537 53.519 52.037 -0.092 0.000 0.624 216 A CB -0.483 18.448 19.000 -0.114 0.000 0.822 216 A HN 0.446 nan 8.150 nan 0.000 0.444 217 R N -0.474 119.967 120.500 -0.099 0.000 2.081 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 217 R C 2.410 178.671 176.300 -0.066 0.000 1.131 217 R CA 1.377 57.422 56.100 -0.093 0.000 0.960 217 R CB -1.036 29.204 30.300 -0.098 0.000 0.856 217 R HN 0.530 nan 8.270 nan 0.000 0.436 218 A N 1.137 123.924 122.820 -0.055 0.000 2.019 218 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 218 A C 2.076 179.628 177.584 -0.053 0.000 1.164 218 A CA 1.651 53.659 52.037 -0.049 0.000 0.644 218 A CB -0.267 18.703 19.000 -0.050 0.000 0.805 218 A HN 0.347 nan 8.150 nan 0.000 0.449 219 A N -1.907 120.877 122.820 -0.060 0.000 2.307 219 A HA 0.445 4.765 4.320 -0.000 0.000 0.218 219 A C 1.613 179.163 177.584 -0.057 0.000 1.228 219 A CA 1.022 53.025 52.037 -0.058 0.000 0.857 219 A CB -0.849 18.113 19.000 -0.063 0.000 0.897 219 A HN 1.839 nan 8.150 nan 0.000 0.495 220 G N -1.925 106.839 108.800 -0.060 0.000 2.136 220 G HA2 0.116 4.076 3.960 -0.000 0.000 0.242 220 G HA3 0.116 4.076 3.960 -0.000 0.000 0.242 220 G C 0.292 175.149 174.900 -0.072 0.000 0.989 220 G CA 0.311 45.376 45.100 -0.059 0.000 0.682 220 G HN 1.597 nan 8.290 nan 0.000 0.522 221 A N -0.380 122.388 122.820 -0.087 0.000 2.312 221 A HA 0.797 5.117 4.320 -0.000 0.000 0.328 221 A C 0.253 177.759 177.584 -0.130 0.000 1.158 221 A CA -0.395 51.579 52.037 -0.105 0.000 0.821 221 A CB 0.905 19.844 19.000 -0.103 0.000 1.170 221 A HN 0.407 nan 8.150 nan 0.000 0.490 222 E N -0.092 120.016 120.200 -0.153 0.000 2.349 222 E HA 0.504 4.854 4.350 -0.000 0.000 0.262 222 E C -1.022 175.462 176.600 -0.193 0.000 1.088 222 E CA -0.455 55.840 56.400 -0.175 0.000 0.899 222 E CB 1.490 31.070 29.700 -0.199 0.000 1.044 222 E HN 0.343 nan 8.360 nan 0.000 0.420 223 V N 2.347 122.144 119.914 -0.196 0.000 2.709 223 V HA 0.295 4.415 4.120 -0.000 0.000 0.308 223 V C -1.140 174.908 176.094 -0.078 0.000 1.062 223 V CA -0.892 61.302 62.300 -0.177 0.000 0.901 223 V CB 1.806 33.457 31.823 -0.286 0.000 1.003 223 V HN 0.405 nan 8.190 nan 0.000 0.425 224 L N 3.976 125.193 121.223 -0.010 0.000 2.325 224 L HA 0.936 5.276 4.340 -0.000 0.000 0.281 224 L C 0.199 177.139 176.870 0.118 0.000 1.004 224 L CA 0.160 55.054 54.840 0.091 0.000 0.823 224 L CB 1.397 43.528 42.059 0.119 0.000 1.236 224 L HN 0.735 nan 8.230 nan 0.000 0.415 225 G N 4.427 113.345 108.800 0.197 0.000 2.372 225 G HA2 0.622 4.582 3.960 -0.000 0.000 0.323 225 G HA3 0.622 4.582 3.960 -0.000 0.000 0.323 225 G C -1.604 173.294 174.900 -0.004 0.000 1.152 225 G CA -0.471 44.683 45.100 0.090 0.000 0.906 225 G HN 0.505 nan 8.290 nan 0.000 0.460 226 V N 1.547 121.429 119.914 -0.054 0.000 2.482 226 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 226 V C -0.010 176.139 176.094 0.091 0.000 1.026 226 V CA -0.804 61.514 62.300 0.030 0.000 0.856 226 V CB 1.493 33.358 31.823 0.071 0.000 1.001 226 V HN 0.717 nan 8.190 nan 0.000 0.424 227 S N 4.349 120.146 115.700 0.161 0.000 2.525 227 S HA 0.732 5.202 4.470 -0.000 0.000 0.290 227 S C -0.620 174.179 174.600 0.331 0.000 1.152 227 S CA -0.431 57.916 58.200 0.246 0.000 1.072 227 S CB 1.590 64.911 63.200 0.202 0.000 1.027 227 S HN 0.584 nan 8.310 nan 0.000 0.500 228 L N 4.284 125.736 121.223 0.381 0.000 2.294 228 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 228 L C -0.858 176.088 176.870 0.127 0.000 1.015 228 L CA -0.447 54.504 54.840 0.184 0.000 0.831 228 L CB 1.117 43.167 42.059 -0.014 0.000 1.217 228 L HN 0.429 nan 8.230 nan 0.000 0.420 229 V N 4.708 124.669 119.914 0.079 0.000 2.400 229 V HA 0.060 4.180 4.120 -0.000 0.000 0.263 229 V C 1.433 177.542 176.094 0.023 0.000 1.026 229 V CA 0.812 63.148 62.300 0.060 0.000 1.077 229 V CB 0.047 31.893 31.823 0.039 0.000 1.054 229 V HN 0.967 nan 8.190 nan 0.000 0.477 230 T N 0.620 115.195 114.554 0.035 0.000 3.081 230 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 230 T C 0.524 175.214 174.700 -0.017 0.000 1.100 230 T CA 0.116 62.219 62.100 0.004 0.000 1.038 230 T CB -0.149 68.735 68.868 0.027 0.000 0.962 230 T HN 0.755 nan 8.240 nan 0.000 0.516 231 N N 0.254 118.945 118.700 -0.015 0.000 3.171 231 N HA 0.193 4.933 4.740 -0.000 0.000 0.239 231 N C -1.596 173.895 175.510 -0.032 0.000 1.275 231 N CA -0.825 52.201 53.050 -0.041 0.000 0.920 231 N CB 0.869 39.306 38.487 -0.083 0.000 1.554 231 N HN 0.098 nan 8.380 nan 0.000 0.504 232 L N 1.003 122.204 121.223 -0.037 0.000 2.371 232 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 232 L C 1.411 178.257 176.870 -0.040 0.000 1.124 232 L CA -0.679 54.144 54.840 -0.028 0.000 0.816 232 L CB 0.774 42.818 42.059 -0.025 0.000 1.129 232 L HN 0.811 nan 8.230 nan 0.000 0.448 233 A N 2.535 125.339 122.820 -0.028 0.000 2.536 233 A HA 0.380 4.700 4.320 -0.000 0.000 0.234 233 A C 0.598 178.160 177.584 -0.035 0.000 1.076 233 A CA 0.078 52.097 52.037 -0.030 0.000 0.769 233 A CB 0.080 19.071 19.000 -0.015 0.000 1.020 233 A HN 0.861 nan 8.150 nan 0.000 0.508 234 A N 0.324 123.124 122.820 -0.034 0.000 2.565 234 A HA 0.460 4.780 4.320 -0.000 0.000 0.237 234 A C 1.768 179.345 177.584 -0.012 0.000 1.053 234 A CA 1.045 53.067 52.037 -0.026 0.000 0.755 234 A CB -0.893 18.108 19.000 0.002 0.000 0.980 234 A HN 2.800 nan 8.150 nan 0.000 0.506 235 G N 1.407 110.199 108.800 -0.014 0.000 2.284 235 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 235 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 235 G C 0.947 175.841 174.900 -0.010 0.000 1.012 235 G CA 0.580 45.676 45.100 -0.008 0.000 0.618 235 G HN 0.741 nan 8.290 nan 0.000 0.521 236 I N 1.396 121.958 120.570 -0.014 0.000 2.252 236 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 236 I C 2.904 179.012 176.117 -0.014 0.000 1.102 236 I CA 2.377 63.669 61.300 -0.013 0.000 1.385 236 I CB -0.356 37.635 38.000 -0.014 0.000 1.064 236 I HN 0.524 nan 8.210 nan 0.000 0.414 237 T N -3.534 111.008 114.554 -0.019 0.000 2.999 237 T HA 0.328 4.678 4.350 -0.000 0.000 0.247 237 T C 1.587 176.277 174.700 -0.017 0.000 1.012 237 T CA 0.629 62.718 62.100 -0.019 0.000 1.048 237 T CB 0.905 69.759 68.868 -0.024 0.000 1.020 237 T HN 0.435 nan 8.240 nan 0.000 0.478 238 G N 0.731 109.519 108.800 -0.020 0.000 2.175 238 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.244 238 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.244 238 G C 0.069 174.957 174.900 -0.019 0.000 0.982 238 G CA 0.622 45.712 45.100 -0.016 0.000 0.641 238 G HN 1.117 nan 8.290 nan 0.000 0.527 239 E N 1.542 121.726 120.200 -0.027 0.000 2.349 239 E HA 0.665 5.015 4.350 -0.000 0.000 0.265 239 E C -1.411 175.165 176.600 -0.040 0.000 1.064 239 E CA -0.888 55.495 56.400 -0.029 0.000 0.886 239 E CB 0.068 29.749 29.700 -0.033 0.000 1.036 239 E HN 0.458 nan 8.360 nan 0.000 0.413 240 P HA 0.321 nan 4.420 nan 0.000 0.276 240 P C -0.785 176.473 177.300 -0.071 0.000 1.230 240 P CA -0.256 62.823 63.100 -0.035 0.000 0.776 240 P CB 0.558 32.254 31.700 -0.008 0.000 0.888 241 L N 2.087 123.233 121.223 -0.130 0.000 2.343 241 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 241 L C 0.823 177.633 176.870 -0.101 0.000 1.056 241 L CA -0.442 54.240 54.840 -0.262 0.000 0.804 241 L CB 1.452 43.088 42.059 -0.704 0.000 1.203 241 L HN 0.543 nan 8.230 nan 0.000 0.440 242 S N -1.525 114.162 115.700 -0.021 0.000 2.556 242 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 242 S C 0.261 174.995 174.600 0.222 0.000 1.135 242 S CA -0.720 57.582 58.200 0.170 0.000 0.858 242 S CB 1.444 64.705 63.200 0.102 0.000 1.114 242 S HN 0.721 nan 8.310 nan 0.000 0.468 243 H N 2.441 121.628 119.070 0.195 0.000 2.387 243 H HA 0.080 4.636 4.556 -0.000 0.000 0.299 243 H C 2.124 177.514 175.328 0.105 0.000 1.099 243 H CA 2.758 58.904 56.048 0.164 0.000 1.315 243 H CB -0.514 29.318 29.762 0.117 0.000 1.380 243 H HN 0.825 nan 8.280 nan 0.000 0.513 244 A N 0.830 123.676 122.820 0.045 0.000 1.940 244 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 244 A C 2.289 179.841 177.584 -0.054 0.000 1.176 244 A CA 1.753 53.769 52.037 -0.035 0.000 0.631 244 A CB -0.290 18.723 19.000 0.020 0.000 0.814 244 A HN 0.487 nan 8.150 nan 0.000 0.446 245 E N -0.143 120.045 120.200 -0.020 0.000 2.077 245 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 245 E C 2.225 178.796 176.600 -0.049 0.000 0.989 245 E CA 1.244 57.624 56.400 -0.033 0.000 0.800 245 E CB -0.603 29.079 29.700 -0.030 0.000 0.746 245 E HN 0.402 nan 8.360 nan 0.000 0.452 246 V N 1.791 121.679 119.914 -0.043 0.000 2.287 246 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 246 V C 2.558 178.606 176.094 -0.077 0.000 1.053 246 V CA 1.475 63.758 62.300 -0.030 0.000 1.027 246 V CB -0.558 31.302 31.823 0.062 0.000 0.646 246 V HN 0.208 nan 8.190 nan 0.000 0.447 247 L N -0.060 121.064 121.223 -0.165 0.000 2.046 247 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 247 L C 2.752 179.567 176.870 -0.093 0.000 1.077 247 L CA 1.604 56.358 54.840 -0.143 0.000 0.747 247 L CB -0.891 41.054 42.059 -0.191 0.000 0.896 247 L HN 0.372 nan 8.230 nan 0.000 0.432 248 A N 0.178 122.950 122.820 -0.079 0.000 1.902 248 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 248 A C 2.555 180.099 177.584 -0.067 0.000 1.181 248 A CA 1.792 53.792 52.037 -0.061 0.000 0.623 248 A CB -0.714 18.258 19.000 -0.047 0.000 0.818 248 A HN 0.403 nan 8.150 nan 0.000 0.443 249 A N -0.503 122.277 122.820 -0.066 0.000 1.902 249 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 249 A C 2.423 179.948 177.584 -0.098 0.000 1.181 249 A CA 2.000 53.995 52.037 -0.069 0.000 0.623 249 A CB -1.410 17.558 19.000 -0.055 0.000 0.818 249 A HN 0.756 nan 8.150 nan 0.000 0.443 250 G N -0.619 108.113 108.800 -0.114 0.000 2.422 250 G HA2 0.022 3.982 3.960 -0.000 0.000 0.218 250 G HA3 0.022 3.982 3.960 -0.000 0.000 0.218 250 G C 1.715 176.495 174.900 -0.199 0.000 1.146 250 G CA 1.359 46.344 45.100 -0.191 0.000 0.769 250 G HN 0.815 nan 8.290 nan 0.000 0.547 251 A N 1.184 123.924 122.820 -0.132 0.000 1.972 251 A HA 0.258 4.578 4.320 -0.000 0.000 0.219 251 A C 2.750 180.271 177.584 -0.105 0.000 1.169 251 A CA 2.083 54.055 52.037 -0.108 0.000 0.635 251 A CB -0.655 18.302 19.000 -0.072 0.000 0.810 251 A HN 0.800 nan 8.150 nan 0.000 0.446 252 A N -1.058 121.702 122.820 -0.099 0.000 2.070 252 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 252 A C 1.991 179.515 177.584 -0.100 0.000 1.159 252 A CA 1.760 53.746 52.037 -0.084 0.000 0.656 252 A CB -0.338 18.619 19.000 -0.071 0.000 0.800 252 A HN 0.400 nan 8.150 nan 0.000 0.453 253 S N -1.184 114.430 115.700 -0.144 0.000 2.593 253 S HA 0.431 4.901 4.470 -0.000 0.000 0.236 253 S C 1.721 176.202 174.600 -0.199 0.000 0.991 253 S CA 0.258 58.360 58.200 -0.163 0.000 0.963 253 S CB 0.358 63.443 63.200 -0.193 0.000 0.865 253 S HN 0.715 nan 8.310 nan 0.000 0.488 254 A N 1.861 124.573 122.820 -0.180 0.000 1.917 254 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 254 A C 2.215 179.736 177.584 -0.104 0.000 1.182 254 A CA 2.412 54.352 52.037 -0.161 0.000 0.633 254 A CB -1.337 17.599 19.000 -0.105 0.000 0.819 254 A HN 0.453 nan 8.150 nan 0.000 0.448 255 T N -0.903 113.604 114.554 -0.078 0.000 2.674 255 T HA -0.175 4.174 4.350 -0.000 0.000 0.265 255 T C 2.083 176.756 174.700 -0.044 0.000 1.039 255 T CA 1.587 63.658 62.100 -0.048 0.000 1.150 255 T CB -0.250 68.595 68.868 -0.039 0.000 0.864 255 T HN 0.599 nan 8.240 nan 0.000 0.427 256 R N 0.405 120.869 120.500 -0.059 0.000 2.081 256 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 256 R C 2.472 178.750 176.300 -0.038 0.000 1.131 256 R CA 1.465 57.538 56.100 -0.045 0.000 0.960 256 R CB -0.303 29.965 30.300 -0.054 0.000 0.856 256 R HN 0.376 nan 8.270 nan 0.000 0.436 257 M N -0.517 119.024 119.600 -0.099 0.000 2.065 257 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 257 M C 2.373 178.722 176.300 0.083 0.000 1.069 257 M CA 2.096 57.343 55.300 -0.088 0.000 1.110 257 M CB -0.538 31.784 32.600 -0.464 0.000 1.328 257 M HN 0.386 nan 8.290 nan 0.000 0.405 258 G N -0.318 108.508 108.800 0.042 0.000 2.418 258 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 258 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 258 G C 1.641 176.576 174.900 0.058 0.000 1.158 258 G CA 1.028 46.175 45.100 0.078 0.000 0.771 258 G HN 0.552 nan 8.290 nan 0.000 0.545 259 A N 0.491 123.328 122.820 0.029 0.000 1.877 259 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 259 A C 2.364 179.962 177.584 0.024 0.000 1.186 259 A CA 1.738 53.786 52.037 0.018 0.000 0.620 259 A CB -0.534 18.469 19.000 0.005 0.000 0.822 259 A HN 0.456 nan 8.150 nan 0.000 0.443 260 L N 0.005 121.253 121.223 0.041 0.000 1.989 260 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 260 L C 2.347 179.242 176.870 0.042 0.000 1.071 260 L CA 1.873 56.742 54.840 0.049 0.000 0.749 260 L CB -0.616 41.494 42.059 0.085 0.000 0.890 260 L HN 0.428 nan 8.230 nan 0.000 0.431 261 L N -0.691 120.583 121.223 0.084 0.000 2.012 261 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 261 L C 2.696 179.554 176.870 -0.019 0.000 1.073 261 L CA 1.385 56.255 54.840 0.051 0.000 0.748 261 L CB -1.081 41.045 42.059 0.111 0.000 0.891 261 L HN 0.417 nan 8.230 nan 0.000 0.431 262 A N -0.144 122.676 122.820 0.001 0.000 1.908 262 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 262 A C 1.961 179.513 177.584 -0.053 0.000 1.181 262 A CA 2.316 54.343 52.037 -0.018 0.000 0.627 262 A CB -0.673 18.328 19.000 0.002 0.000 0.818 262 A HN 0.457 nan 8.150 nan 0.000 0.445 263 D N -0.915 119.455 120.400 -0.049 0.000 2.123 263 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 263 D C 1.844 178.069 176.300 -0.125 0.000 0.976 263 D CA 1.384 55.346 54.000 -0.063 0.000 0.831 263 D CB 0.019 40.799 40.800 -0.034 0.000 0.974 263 D HN 0.144 nan 8.370 nan 0.000 0.469 264 V N 0.695 120.511 119.914 -0.164 0.000 2.307 264 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 264 V C 2.496 178.153 176.094 -0.729 0.000 1.045 264 V CA 1.249 63.372 62.300 -0.296 0.000 1.024 264 V CB -0.473 31.232 31.823 -0.198 0.000 0.651 264 V HN 0.309 nan 8.190 nan 0.000 0.449 265 I N 0.794 120.937 120.570 -0.712 0.000 2.264 265 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 265 I C 2.601 178.476 176.117 -0.404 0.000 1.111 265 I CA 1.487 62.245 61.300 -0.904 0.000 1.382 265 I CB -0.539 37.281 38.000 -0.301 0.000 1.060 265 I HN 0.299 nan 8.210 nan 0.000 0.418 266 A N 0.679 123.391 122.820 -0.181 0.000 2.067 266 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 266 A C 2.302 179.889 177.584 0.004 0.000 1.158 266 A CA 1.173 53.199 52.037 -0.019 0.000 0.661 266 A CB -0.458 18.518 19.000 -0.040 0.000 0.801 266 A HN 0.358 nan 8.150 nan 0.000 0.452 267 R N -1.620 118.826 120.500 -0.091 0.000 2.240 267 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 267 R C -0.109 176.305 176.300 0.190 0.000 1.011 267 R CA -0.199 55.910 56.100 0.014 0.000 1.007 267 R CB -0.114 30.175 30.300 -0.018 0.000 0.911 267 R HN 0.422 nan 8.270 nan 0.000 0.468 268 F N 0.000 120.038 119.950 0.146 0.000 2.286 268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 268 F CA 0.000 58.060 58.000 0.100 0.000 1.383 268 F CB 0.000 38.939 39.000 -0.101 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574