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 2v9x_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.625 124.129 120.500 0.007 0.000 2.536 2 R HA 0.641 4.981 4.340 0.000 0.000 0.279 2 R C -0.742 175.561 176.300 0.005 0.000 1.001 2 R CA -0.723 55.384 56.100 0.012 0.000 1.027 2 R CB 1.106 31.410 30.300 0.006 0.000 1.096 2 R HN 0.764 nan 8.270 nan 0.000 0.502 3 L N 2.652 123.869 121.223 -0.010 0.000 2.410 3 L HA 0.103 4.443 4.340 0.000 0.000 0.273 3 L C 1.048 177.928 176.870 0.018 0.000 1.144 3 L CA -0.541 54.280 54.840 -0.030 0.000 0.863 3 L CB 0.119 42.089 42.059 -0.148 0.000 1.140 3 L HN 0.725 nan 8.230 nan 0.000 0.463 4 C N 0.654 119.970 119.300 0.026 0.000 2.580 4 C HA 0.155 4.615 4.460 0.000 0.000 0.371 4 C C 1.730 176.748 174.990 0.045 0.000 1.308 4 C CA -0.412 58.627 59.018 0.036 0.000 2.428 4 C CB 0.692 28.454 27.740 0.036 0.000 2.529 4 C HN 0.952 nan 8.230 nan 0.000 0.657 5 D N 1.375 121.804 120.400 0.047 0.000 2.133 5 D HA -0.311 4.329 4.640 0.000 0.000 0.192 5 D C 1.895 178.228 176.300 0.055 0.000 1.001 5 D CA 2.254 56.285 54.000 0.052 0.000 0.844 5 D CB -0.612 40.215 40.800 0.045 0.000 0.944 5 D HN 0.831 nan 8.370 nan 0.000 0.447 6 R N 0.858 121.390 120.500 0.053 0.000 2.083 6 R HA -0.163 4.177 4.340 0.000 0.000 0.237 6 R C 1.529 177.880 176.300 0.086 0.000 1.137 6 R CA 2.005 58.141 56.100 0.060 0.000 0.951 6 R CB -0.399 29.933 30.300 0.053 0.000 0.851 6 R HN 0.070 nan 8.270 nan 0.000 0.434 7 D N 0.119 120.578 120.400 0.098 0.000 2.183 7 D HA -0.083 4.557 4.640 0.000 0.000 0.203 7 D C 1.943 178.345 176.300 0.171 0.000 0.969 7 D CA 1.253 55.354 54.000 0.168 0.000 0.842 7 D CB -0.075 40.820 40.800 0.158 0.000 0.957 7 D HN 0.355 nan 8.370 nan 0.000 0.484 8 I N 1.211 121.810 120.570 0.049 0.000 2.163 8 I HA -0.260 3.910 4.170 0.000 0.000 0.243 8 I C 2.252 178.407 176.117 0.064 0.000 1.085 8 I CA 1.233 62.528 61.300 -0.008 0.000 1.347 8 I CB -0.212 37.802 38.000 0.023 0.000 1.044 8 I HN -0.034 nan 8.210 nan 0.000 0.408 9 E N 0.816 121.060 120.200 0.074 0.000 2.118 9 E HA -0.243 4.107 4.350 0.000 0.000 0.195 9 E C 2.327 178.979 176.600 0.087 0.000 0.992 9 E CA 1.332 57.774 56.400 0.069 0.000 0.804 9 E CB -0.222 29.511 29.700 0.055 0.000 0.741 9 E HN 0.547 nan 8.360 nan 0.000 0.458 10 A N 0.640 123.535 122.820 0.125 0.000 1.902 10 A HA -0.176 4.144 4.320 0.000 0.000 0.217 10 A C 1.675 179.332 177.584 0.122 0.000 1.181 10 A CA 1.186 53.291 52.037 0.113 0.000 0.623 10 A CB -0.920 18.155 19.000 0.126 0.000 0.818 10 A HN 0.326 nan 8.150 nan 0.000 0.443 11 W N 0.031 121.296 121.300 -0.058 0.000 2.402 11 W HA -0.008 4.652 4.660 0.000 0.000 0.286 11 W C 2.044 178.509 176.519 -0.091 0.000 1.221 11 W CA 1.017 58.313 57.345 -0.082 0.000 1.257 11 W CB -0.590 28.793 29.460 -0.127 0.000 1.120 11 W HN 0.230 nan 8.180 nan 0.000 0.551 12 L N -0.396 120.906 121.223 0.132 0.000 2.056 12 L HA -0.205 4.135 4.340 0.000 0.000 0.207 12 L C 2.125 179.011 176.870 0.027 0.000 1.078 12 L CA 1.277 56.147 54.840 0.049 0.000 0.749 12 L CB -0.816 41.259 42.059 0.027 0.000 0.901 12 L HN -0.139 nan 8.230 nan 0.000 0.433 13 D N 0.016 120.432 120.400 0.025 0.000 2.123 13 D HA -0.243 4.397 4.640 0.000 0.000 0.196 13 D C 1.991 178.280 176.300 -0.019 0.000 0.992 13 D CA 1.263 55.266 54.000 0.003 0.000 0.833 13 D CB -0.045 40.758 40.800 0.005 0.000 0.954 13 D HN 0.329 nan 8.370 nan 0.000 0.455 14 E N -0.360 119.815 120.200 -0.041 0.000 2.418 14 E HA -0.010 4.340 4.350 0.000 0.000 0.197 14 E C 1.124 177.683 176.600 -0.070 0.000 1.026 14 E CA 0.720 57.071 56.400 -0.082 0.000 0.862 14 E CB -0.113 29.486 29.700 -0.168 0.000 0.799 14 E HN 0.307 nan 8.360 nan 0.000 0.518 15 G N 0.866 109.645 108.800 -0.035 0.000 2.162 15 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 15 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 15 G C 0.929 175.819 174.900 -0.017 0.000 0.976 15 G CA 0.568 45.655 45.100 -0.022 0.000 0.655 15 G HN 0.259 nan 8.290 nan 0.000 0.533 16 R N -1.041 119.442 120.500 -0.028 0.000 2.073 16 R HA 0.078 4.418 4.340 0.000 0.000 0.234 16 R C 1.375 177.744 176.300 0.116 0.000 1.134 16 R CA 1.425 57.526 56.100 0.002 0.000 0.952 16 R CB -0.189 30.042 30.300 -0.114 0.000 0.850 16 R HN 0.572 nan 8.270 nan 0.000 0.433 17 L N 0.570 121.877 121.223 0.140 0.000 2.334 17 L HA 0.309 4.649 4.340 0.000 0.000 0.276 17 L C -0.568 176.309 176.870 0.011 0.000 1.014 17 L CA -0.400 54.472 54.840 0.054 0.000 0.815 17 L CB 2.042 44.069 42.059 -0.054 0.000 1.268 17 L HN 0.094 nan 8.230 nan 0.000 0.428 18 S N 4.523 120.225 115.700 0.004 0.000 2.536 18 S HA 0.819 5.289 4.470 0.000 0.000 0.287 18 S C -0.840 173.775 174.600 0.024 0.000 1.101 18 S CA -0.704 57.501 58.200 0.007 0.000 0.950 18 S CB 1.248 64.454 63.200 0.009 0.000 1.056 18 S HN 0.567 nan 8.310 nan 0.000 0.481 19 I N 2.589 123.176 120.570 0.028 0.000 2.478 19 I HA 0.447 4.617 4.170 0.000 0.000 0.287 19 I C -1.006 175.133 176.117 0.038 0.000 1.042 19 I CA -0.673 60.659 61.300 0.052 0.000 1.067 19 I CB 1.969 40.011 38.000 0.070 0.000 1.233 19 I HN 0.627 nan 8.210 nan 0.000 0.431 20 N N 7.368 126.090 118.700 0.036 0.000 2.410 20 N HA 0.398 5.138 4.740 0.000 0.000 0.287 20 N C -2.736 172.788 175.510 0.025 0.000 1.044 20 N CA -1.242 51.823 53.050 0.024 0.000 0.881 20 N CB 2.584 41.079 38.487 0.014 0.000 1.405 20 N HN 0.258 nan 8.380 nan 0.000 0.490 21 P HA 0.078 nan 4.420 nan 0.000 0.269 21 P C -0.182 177.135 177.300 0.028 0.000 1.215 21 P CA -0.247 62.866 63.100 0.021 0.000 0.780 21 P CB 1.401 33.113 31.700 0.020 0.000 0.898 22 R N 3.099 123.613 120.500 0.025 0.000 2.347 22 R HA 0.270 4.610 4.340 0.000 0.000 0.304 22 R C -2.044 174.275 176.300 0.031 0.000 1.072 22 R CA -1.381 54.736 56.100 0.029 0.000 0.980 22 R CB -0.426 29.888 30.300 0.023 0.000 0.986 22 R HN 0.349 nan 8.270 nan 0.000 0.448 23 P HA 0.161 nan 4.420 nan 0.000 0.275 23 P C -2.460 174.861 177.300 0.035 0.000 1.228 23 P CA -1.116 62.007 63.100 0.039 0.000 0.786 23 P CB 0.415 32.145 31.700 0.049 0.000 0.927 24 P HA 0.001 nan 4.420 nan 0.000 0.273 24 P C 0.918 178.236 177.300 0.030 0.000 1.250 24 P CA -0.204 62.912 63.100 0.027 0.000 0.793 24 P CB 0.698 32.412 31.700 0.023 0.000 1.011 25 V N 0.968 120.899 119.914 0.027 0.000 2.370 25 V HA -0.262 3.858 4.120 0.000 0.000 0.252 25 V C 2.273 178.384 176.094 0.028 0.000 1.068 25 V CA 2.203 64.520 62.300 0.029 0.000 1.061 25 V CB -1.332 30.506 31.823 0.024 0.000 0.656 25 V HN 0.569 nan 8.190 nan 0.000 0.455 26 E N -0.295 119.920 120.200 0.026 0.000 2.265 26 E HA -0.122 4.228 4.350 0.000 0.000 0.196 26 E C 2.120 178.737 176.600 0.027 0.000 0.996 26 E CA 0.631 57.046 56.400 0.024 0.000 0.832 26 E CB -0.132 29.580 29.700 0.021 0.000 0.756 26 E HN 0.432 nan 8.360 nan 0.000 0.491 27 R N -0.119 120.401 120.500 0.032 0.000 2.362 27 R HA 0.266 4.606 4.340 0.000 0.000 0.227 27 R C -0.018 176.310 176.300 0.046 0.000 0.905 27 R CA 0.093 56.215 56.100 0.037 0.000 1.067 27 R CB 0.523 30.846 30.300 0.039 0.000 1.078 27 R HN 0.186 nan 8.270 nan 0.000 0.516 28 I N 2.550 123.148 120.570 0.045 0.000 2.420 28 I HA 0.182 4.352 4.170 0.000 0.000 0.282 28 I C -0.977 175.168 176.117 0.045 0.000 1.019 28 I CA -0.831 60.502 61.300 0.054 0.000 1.130 28 I CB 1.251 39.286 38.000 0.058 0.000 1.262 28 I HN 0.061 nan 8.210 nan 0.000 0.454 29 N N 3.837 122.563 118.700 0.044 0.000 2.598 29 N HA 0.732 5.472 4.740 0.000 0.000 0.263 29 N C 0.076 175.606 175.510 0.032 0.000 1.254 29 N CA -0.224 52.846 53.050 0.035 0.000 0.863 29 N CB 1.613 40.117 38.487 0.028 0.000 1.586 29 N HN 0.626 nan 8.380 nan 0.000 0.491 30 G N 0.814 109.631 108.800 0.028 0.000 2.675 30 G HA2 -0.136 3.824 3.960 0.000 0.000 0.312 30 G HA3 -0.136 3.824 3.960 0.000 0.000 0.312 30 G C 0.408 175.325 174.900 0.028 0.000 1.186 30 G CA 1.232 46.346 45.100 0.023 0.000 0.965 30 G HN 1.745 nan 8.290 nan 0.000 0.548 31 A N 0.354 123.189 122.820 0.026 0.000 2.616 31 A HA 0.721 5.041 4.320 0.000 0.000 0.294 31 A C 0.544 178.149 177.584 0.035 0.000 1.091 31 A CA 1.545 53.600 52.037 0.030 0.000 0.971 31 A CB 0.062 19.070 19.000 0.013 0.000 1.222 31 A HN 2.156 nan 8.150 nan 0.000 0.521 32 T N -3.176 111.404 114.554 0.043 0.000 2.868 32 T HA 0.635 4.985 4.350 0.000 0.000 0.306 32 T C -1.045 173.697 174.700 0.070 0.000 1.224 32 T CA -0.658 61.463 62.100 0.036 0.000 1.012 32 T CB 1.704 70.577 68.868 0.007 0.000 1.221 32 T HN 0.252 nan 8.240 nan 0.000 0.499 33 V N 1.852 121.816 119.914 0.084 0.000 2.448 33 V HA 0.422 4.542 4.120 0.000 0.000 0.295 33 V C -0.506 175.624 176.094 0.059 0.000 1.025 33 V CA -0.873 61.486 62.300 0.099 0.000 0.859 33 V CB 1.560 33.492 31.823 0.180 0.000 0.988 33 V HN 0.929 nan 8.190 nan 0.000 0.431 34 D N 3.175 123.605 120.400 0.051 0.000 2.350 34 D HA 0.397 5.037 4.640 0.000 0.000 0.249 34 D C 0.021 176.348 176.300 0.045 0.000 1.119 34 D CA 0.239 54.264 54.000 0.041 0.000 0.886 34 D CB 1.930 42.752 40.800 0.036 0.000 1.195 34 D HN 0.494 nan 8.370 nan 0.000 0.437 35 V N 0.199 120.137 119.914 0.040 0.000 2.919 35 V HA 0.677 4.797 4.120 0.000 0.000 0.316 35 V C 0.035 176.154 176.094 0.043 0.000 1.077 35 V CA -1.040 61.284 62.300 0.040 0.000 0.977 35 V CB 2.183 34.024 31.823 0.031 0.000 1.039 35 V HN 0.331 nan 8.190 nan 0.000 0.441 36 R N 1.333 121.857 120.500 0.039 0.000 2.787 36 R HA 0.673 5.013 4.340 0.000 0.000 0.271 36 R C -1.208 175.117 176.300 0.042 0.000 0.993 36 R CA -1.009 55.116 56.100 0.043 0.000 0.993 36 R CB 1.935 32.257 30.300 0.036 0.000 1.155 36 R HN 0.692 nan 8.270 nan 0.000 0.486 37 L N 1.431 122.691 121.223 0.062 0.000 2.331 37 L HA 0.309 4.649 4.340 0.000 0.000 0.278 37 L C 0.462 177.342 176.870 0.016 0.000 1.106 37 L CA 0.569 55.449 54.840 0.066 0.000 0.824 37 L CB 1.090 43.238 42.059 0.148 0.000 1.142 37 L HN 0.763 nan 8.230 nan 0.000 0.443 38 G N 2.986 111.746 108.800 -0.066 0.000 2.489 38 G HA2 0.105 4.065 3.960 0.000 0.000 0.271 38 G HA3 0.105 4.065 3.960 0.000 0.000 0.271 38 G C 0.278 175.105 174.900 -0.123 0.000 1.427 38 G CA 0.200 45.242 45.100 -0.096 0.000 1.057 38 G HN 0.847 nan 8.290 nan 0.000 0.532 39 N N -1.314 117.314 118.700 -0.119 0.000 2.299 39 N HA 0.109 4.849 4.740 0.000 0.000 0.246 39 N C -0.431 175.053 175.510 -0.043 0.000 1.254 39 N CA -0.230 52.826 53.050 0.011 0.000 0.879 39 N CB 0.649 39.196 38.487 0.100 0.000 1.214 39 N HN 0.317 nan 8.380 nan 0.000 0.510 40 K N 0.501 120.684 120.400 -0.361 0.000 2.292 40 K HA 0.484 4.804 4.320 0.000 0.000 0.257 40 K C -1.360 174.871 176.600 -0.616 0.000 0.940 40 K CA -0.438 55.691 56.287 -0.263 0.000 0.811 40 K CB 1.445 33.846 32.500 -0.166 0.000 1.120 40 K HN -0.080 nan 8.250 nan 0.000 0.428 41 F N 0.549 120.461 119.950 -0.063 0.000 2.629 41 F HA 0.582 5.109 4.527 0.000 0.000 0.316 41 F C -0.113 175.647 175.800 -0.068 0.000 1.081 41 F CA -0.962 56.955 58.000 -0.139 0.000 0.954 41 F CB 2.128 40.962 39.000 -0.276 0.000 1.337 41 F HN 0.197 nan 8.300 nan 0.000 0.474 42 R N 0.100 120.660 120.500 0.100 0.000 2.626 42 R HA 0.656 4.996 4.340 0.000 0.000 0.274 42 R C -1.155 175.138 176.300 -0.012 0.000 1.031 42 R CA -0.575 55.530 56.100 0.008 0.000 0.898 42 R CB 2.452 32.683 30.300 -0.116 0.000 1.222 42 R HN 0.911 nan 8.270 nan 0.000 0.455 43 T N -0.981 113.556 114.554 -0.028 0.000 2.883 43 T HA 0.648 4.998 4.350 0.000 0.000 0.284 43 T C -0.579 173.961 174.700 -0.267 0.000 1.041 43 T CA -0.607 61.504 62.100 0.019 0.000 1.007 43 T CB 1.004 70.022 68.868 0.250 0.000 1.220 43 T HN 0.206 nan 8.240 nan 0.000 0.552 44 F N 0.023 120.054 119.950 0.136 0.000 2.480 44 F HA 0.610 5.137 4.527 0.000 0.000 0.329 44 F C 0.857 176.712 175.800 0.092 0.000 1.091 44 F CA -1.140 56.919 58.000 0.099 0.000 0.972 44 F CB 1.967 41.025 39.000 0.097 0.000 1.150 44 F HN 0.343 nan 8.300 nan 0.000 0.467 45 R N 1.245 121.870 120.500 0.208 0.000 2.335 45 R HA 0.284 4.624 4.340 0.000 0.000 0.302 45 R C 0.973 177.309 176.300 0.059 0.000 1.147 45 R CA -0.349 55.827 56.100 0.126 0.000 1.111 45 R CB 1.026 31.334 30.300 0.014 0.000 1.122 45 R HN 1.002 nan 8.270 nan 0.000 0.557 46 G N 1.876 110.759 108.800 0.138 0.000 2.448 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 46 G C 1.212 176.151 174.900 0.065 0.000 1.135 46 G CA 0.277 45.438 45.100 0.102 0.000 0.784 46 G HN 0.715 nan 8.290 nan 0.000 0.543 47 H N 0.687 119.797 119.070 0.067 0.000 2.561 47 H HA -0.027 4.529 4.556 0.000 0.000 0.278 47 H C 1.781 177.137 175.328 0.048 0.000 1.014 47 H CA 1.544 57.624 56.048 0.052 0.000 1.211 47 H CB -0.589 29.199 29.762 0.043 0.000 1.365 47 H HN 0.391 nan 8.280 nan 0.000 0.594 48 T N -2.529 111.816 114.554 -0.348 0.000 3.065 48 T HA 0.568 4.918 4.350 0.000 0.000 0.252 48 T C 0.815 175.467 174.700 -0.081 0.000 1.099 48 T CA 0.113 62.074 62.100 -0.232 0.000 1.063 48 T CB 0.287 68.981 68.868 -0.290 0.000 0.948 48 T HN 0.549 nan 8.240 nan 0.000 0.506 49 A N -0.307 122.490 122.820 -0.039 0.000 2.587 49 A HA 0.891 5.211 4.320 0.000 0.000 0.293 49 A C 0.931 178.547 177.584 0.053 0.000 1.087 49 A CA -0.354 51.677 52.037 -0.010 0.000 0.692 49 A CB 0.764 19.734 19.000 -0.049 0.000 1.291 49 A HN 0.265 nan 8.150 nan 0.000 0.407 50 A N 0.349 123.233 122.820 0.107 0.000 1.943 50 A HA 0.598 4.918 4.320 0.000 0.000 0.213 50 A C 0.463 178.251 177.584 0.339 0.000 1.181 50 A CA 1.666 53.837 52.037 0.223 0.000 0.653 50 A CB -0.360 18.829 19.000 0.315 0.000 0.833 50 A HN 1.915 nan 8.150 nan 0.000 0.451 51 F N -3.779 116.182 119.950 0.018 0.000 2.858 51 F HA 0.687 5.214 4.527 0.000 0.000 0.319 51 F C -1.587 174.226 175.800 0.022 0.000 1.166 51 F CA -1.584 56.426 58.000 0.017 0.000 0.899 51 F CB 0.826 39.834 39.000 0.013 0.000 1.332 51 F HN -0.161 nan 8.300 nan 0.000 0.461 52 I N 1.828 122.395 120.570 -0.006 0.000 2.389 52 I HA 0.251 4.421 4.170 0.000 0.000 0.288 52 I C -1.186 174.950 176.117 0.031 0.000 0.999 52 I CA -0.528 60.698 61.300 -0.123 0.000 1.129 52 I CB 1.518 39.514 38.000 -0.007 0.000 1.288 52 I HN 0.511 nan 8.210 nan 0.000 0.444 53 D N 7.106 127.446 120.400 -0.100 0.000 2.453 53 D HA 0.205 4.845 4.640 0.000 0.000 0.223 53 D C 1.014 177.351 176.300 0.062 0.000 1.183 53 D CA -0.015 54.054 54.000 0.114 0.000 0.933 53 D CB 0.877 41.746 40.800 0.115 0.000 1.038 53 D HN 0.477 nan 8.370 nan 0.000 0.513 54 L N 2.068 123.339 121.223 0.081 0.000 2.042 54 L HA -0.175 4.165 4.340 0.000 0.000 0.210 54 L C 1.718 178.615 176.870 0.045 0.000 1.076 54 L CA 1.186 56.060 54.840 0.056 0.000 0.749 54 L CB -0.329 41.767 42.059 0.061 0.000 0.893 54 L HN 0.369 nan 8.230 nan 0.000 0.432 55 S N -1.014 114.716 115.700 0.050 0.000 2.581 55 S HA 0.372 4.842 4.470 0.000 0.000 0.245 55 S C 0.439 175.063 174.600 0.039 0.000 1.115 55 S CA -0.383 57.841 58.200 0.039 0.000 1.093 55 S CB 0.147 63.369 63.200 0.037 0.000 0.853 55 S HN 0.211 nan 8.310 nan 0.000 0.479 56 G N 1.790 110.614 108.800 0.040 0.000 2.525 56 G HA2 0.580 4.540 3.960 0.000 0.000 0.287 56 G HA3 0.580 4.540 3.960 0.000 0.000 0.287 56 G C -2.871 172.040 174.900 0.018 0.000 1.350 56 G CA -1.906 43.216 45.100 0.036 0.000 1.039 56 G HN 0.340 nan 8.290 nan 0.000 0.513 57 P HA 0.138 nan 4.420 nan 0.000 0.267 57 P C 0.669 177.967 177.300 -0.003 0.000 1.209 57 P CA -0.177 62.927 63.100 0.006 0.000 0.763 57 P CB 1.157 32.860 31.700 0.006 0.000 0.816 58 K N 3.358 123.756 120.400 -0.004 0.000 2.127 58 K HA -0.271 4.049 4.320 0.000 0.000 0.208 58 K C 0.854 177.446 176.600 -0.012 0.000 1.047 58 K CA 2.438 58.720 56.287 -0.008 0.000 0.927 58 K CB -0.204 32.291 32.500 -0.008 0.000 0.716 58 K HN 0.489 nan 8.250 nan 0.000 0.450 59 D N -0.240 120.153 120.400 -0.012 0.000 2.149 59 D HA -0.144 4.496 4.640 0.000 0.000 0.201 59 D C 1.434 177.721 176.300 -0.022 0.000 0.972 59 D CA 1.060 55.051 54.000 -0.014 0.000 0.835 59 D CB -0.202 40.592 40.800 -0.011 0.000 0.966 59 D HN 0.413 nan 8.370 nan 0.000 0.476 60 E N 0.409 120.594 120.200 -0.025 0.000 2.047 60 E HA -0.112 4.238 4.350 0.000 0.000 0.191 60 E C 2.270 178.833 176.600 -0.062 0.000 0.987 60 E CA 0.934 57.308 56.400 -0.044 0.000 0.799 60 E CB 0.017 29.692 29.700 -0.042 0.000 0.752 60 E HN 0.148 nan 8.360 nan 0.000 0.449 61 V N 0.831 120.715 119.914 -0.049 0.000 2.343 61 V HA -0.255 3.865 4.120 0.000 0.000 0.247 61 V C 2.408 178.481 176.094 -0.034 0.000 1.051 61 V CA 1.906 64.178 62.300 -0.048 0.000 1.036 61 V CB -0.507 31.302 31.823 -0.022 0.000 0.654 61 V HN 0.247 nan 8.190 nan 0.000 0.451 62 S N -0.248 115.438 115.700 -0.023 0.000 2.382 62 S HA -0.161 4.309 4.470 0.000 0.000 0.228 62 S C 2.077 176.665 174.600 -0.020 0.000 1.027 62 S CA 1.567 59.758 58.200 -0.015 0.000 0.991 62 S CB -0.272 62.920 63.200 -0.013 0.000 0.823 62 S HN 0.616 nan 8.310 nan 0.000 0.469 63 A N 1.062 123.864 122.820 -0.029 0.000 1.929 63 A HA 0.337 4.657 4.320 0.000 0.000 0.216 63 A C 2.431 179.990 177.584 -0.042 0.000 1.176 63 A CA 1.555 53.573 52.037 -0.032 0.000 0.628 63 A CB -1.261 17.720 19.000 -0.033 0.000 0.816 63 A HN 0.691 nan 8.150 nan 0.000 0.444 64 A N -0.004 122.779 122.820 -0.062 0.000 1.877 64 A HA -0.067 4.253 4.320 0.000 0.000 0.216 64 A C 2.161 179.724 177.584 -0.036 0.000 1.186 64 A CA 1.526 53.517 52.037 -0.076 0.000 0.620 64 A CB -0.673 18.247 19.000 -0.135 0.000 0.822 64 A HN 0.461 nan 8.150 nan 0.000 0.443 65 L N -0.456 120.757 121.223 -0.016 0.000 2.046 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.073 178.947 176.870 0.007 0.000 1.077 65 L CA 1.507 56.357 54.840 0.016 0.000 0.747 65 L CB -0.674 41.401 42.059 0.026 0.000 0.896 65 L HN 0.316 nan 8.230 nan 0.000 0.432 66 D N -0.291 120.106 120.400 -0.006 0.000 2.144 66 D HA -0.141 4.499 4.640 0.000 0.000 0.199 66 D C 2.337 178.627 176.300 -0.016 0.000 0.984 66 D CA 0.972 54.966 54.000 -0.010 0.000 0.834 66 D CB -0.095 40.699 40.800 -0.010 0.000 0.955 66 D HN 0.199 nan 8.370 nan 0.000 0.465 67 R N 0.251 120.737 120.500 -0.023 0.000 2.073 67 R HA -0.094 4.246 4.340 0.000 0.000 0.234 67 R C 2.374 178.651 176.300 -0.038 0.000 1.134 67 R CA 1.377 57.454 56.100 -0.038 0.000 0.952 67 R CB -0.191 30.079 30.300 -0.051 0.000 0.850 67 R HN 0.249 nan 8.270 nan 0.000 0.433 68 V N -1.737 118.173 119.914 -0.006 0.000 2.788 68 V HA 0.078 4.198 4.120 0.000 0.000 0.251 68 V C 0.956 177.069 176.094 0.032 0.000 1.068 68 V CA 0.517 62.841 62.300 0.039 0.000 1.090 68 V CB -0.111 31.784 31.823 0.120 0.000 0.710 68 V HN 0.021 nan 8.190 nan 0.000 0.467 69 M N 3.030 122.616 119.600 -0.024 0.000 2.185 69 M HA 0.367 4.847 4.480 0.000 0.000 0.357 69 M C 0.651 176.900 176.300 -0.084 0.000 1.260 69 M CA 0.427 55.651 55.300 -0.127 0.000 1.124 69 M CB 0.687 33.216 32.600 -0.119 0.000 1.600 69 M HN 0.658 nan 8.290 nan 0.000 0.467 70 S N 2.180 117.819 115.700 -0.101 0.000 2.589 70 S HA 0.203 4.673 4.470 0.000 0.000 0.265 70 S C -0.099 174.489 174.600 -0.020 0.000 1.342 70 S CA -0.698 57.486 58.200 -0.026 0.000 1.005 70 S CB 0.622 63.829 63.200 0.013 0.000 0.909 70 S HN 0.598 nan 8.310 nan 0.000 0.555 71 D N 0.897 121.304 120.400 0.012 0.000 2.368 71 D HA 0.134 4.774 4.640 0.000 0.000 0.240 71 D C 0.247 176.567 176.300 0.034 0.000 1.169 71 D CA -0.028 53.984 54.000 0.019 0.000 0.906 71 D CB 0.197 41.015 40.800 0.029 0.000 1.187 71 D HN 0.759 nan 8.370 nan 0.000 0.435 72 E N 0.419 120.638 120.200 0.032 0.000 2.415 72 E HA 0.087 4.437 4.350 0.000 0.000 0.263 72 E C -0.393 176.262 176.600 0.092 0.000 0.995 72 E CA -0.112 56.317 56.400 0.049 0.000 0.915 72 E CB 0.369 30.086 29.700 0.028 0.000 0.951 72 E HN 0.267 nan 8.360 nan 0.000 0.449 73 I N 4.820 125.483 120.570 0.155 0.000 2.331 73 I HA 0.143 4.313 4.170 0.000 0.000 0.292 73 I C -0.623 175.640 176.117 0.244 0.000 0.998 73 I CA -0.606 60.820 61.300 0.211 0.000 1.267 73 I CB 1.419 39.602 38.000 0.305 0.000 1.386 73 I HN 0.233 nan 8.210 nan 0.000 0.476 74 V N 7.622 127.645 119.914 0.181 0.000 2.384 74 V HA 0.391 4.511 4.120 0.000 0.000 0.287 74 V C 0.066 176.263 176.094 0.172 0.000 1.020 74 V CA -0.641 61.761 62.300 0.169 0.000 0.850 74 V CB 1.644 33.527 31.823 0.099 0.000 0.987 74 V HN 0.471 nan 8.190 nan 0.000 0.436 75 L N 4.293 125.645 121.223 0.216 0.000 2.312 75 L HA 0.469 4.809 4.340 0.000 0.000 0.281 75 L C 0.327 177.264 176.870 0.113 0.000 1.070 75 L CA -0.646 54.292 54.840 0.163 0.000 0.805 75 L CB 1.002 43.177 42.059 0.194 0.000 1.174 75 L HN 0.586 nan 8.230 nan 0.000 0.434 76 D N 2.048 122.496 120.400 0.080 0.000 2.349 76 D HA 0.004 4.644 4.640 0.000 0.000 0.239 76 D C 0.300 176.634 176.300 0.057 0.000 1.315 76 D CA -0.164 53.872 54.000 0.059 0.000 0.937 76 D CB 0.539 41.367 40.800 0.046 0.000 1.133 76 D HN 0.488 nan 8.370 nan 0.000 0.489 77 E N -0.599 119.627 120.200 0.044 0.000 2.366 77 E HA 0.271 4.621 4.350 0.000 0.000 0.266 77 E C 0.796 177.415 176.600 0.031 0.000 1.051 77 E CA 0.007 56.430 56.400 0.038 0.000 0.884 77 E CB 0.992 30.711 29.700 0.031 0.000 1.006 77 E HN 0.636 nan 8.360 nan 0.000 0.417 78 G N 2.614 111.429 108.800 0.026 0.000 2.253 78 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 78 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 78 G C 0.077 174.984 174.900 0.011 0.000 0.998 78 G CA 0.416 45.527 45.100 0.019 0.000 0.621 78 G HN 0.591 nan 8.290 nan 0.000 0.524 79 E N 0.875 121.084 120.200 0.015 0.000 2.313 79 E HA 0.602 4.952 4.350 0.000 0.000 0.272 79 E C 0.342 176.910 176.600 -0.055 0.000 1.038 79 E CA 0.136 56.534 56.400 -0.003 0.000 0.863 79 E CB 1.404 31.116 29.700 0.021 0.000 1.060 79 E HN 0.635 nan 8.360 nan 0.000 0.402 80 A N 2.759 125.484 122.820 -0.158 0.000 2.340 80 A HA 0.461 4.781 4.320 0.000 0.000 0.331 80 A C -1.212 176.111 177.584 -0.435 0.000 1.140 80 A CA -0.557 51.267 52.037 -0.354 0.000 0.801 80 A CB 0.545 19.154 19.000 -0.651 0.000 1.234 80 A HN 0.604 nan 8.150 nan 0.000 0.469 81 F N 1.888 121.480 119.950 -0.597 0.000 2.411 81 F HA 0.564 5.091 4.527 0.000 0.000 0.355 81 F C -1.026 174.431 175.800 -0.571 0.000 1.117 81 F CA -0.279 57.351 58.000 -0.618 0.000 1.139 81 F CB 0.579 38.969 39.000 -1.017 0.000 1.120 81 F HN 0.513 nan 8.300 nan 0.000 0.493 82 Y N 7.144 127.079 120.300 -0.608 0.000 2.425 82 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 82 Y C -0.391 175.249 175.900 -0.433 0.000 0.976 82 Y CA -0.722 57.118 58.100 -0.433 0.000 1.190 82 Y CB 0.888 39.115 38.460 -0.388 0.000 1.136 82 Y HN 0.460 nan 8.280 nan 0.000 0.517 83 L N 5.745 126.924 121.223 -0.074 0.000 2.268 83 L HA 0.300 4.640 4.340 0.000 0.000 0.289 83 L C -0.282 176.526 176.870 -0.103 0.000 1.064 83 L CA -0.137 54.740 54.840 0.061 0.000 0.824 83 L CB -0.366 41.764 42.059 0.120 0.000 1.202 83 L HN 0.559 nan 8.230 nan 0.000 0.433 84 H N 5.098 124.177 119.070 0.016 0.000 2.551 84 H HA 0.285 4.841 4.556 0.000 0.000 0.358 84 H C -2.182 173.105 175.328 -0.068 0.000 1.151 84 H CA -1.693 54.341 56.048 -0.023 0.000 1.374 84 H CB 0.875 30.622 29.762 -0.024 0.000 1.473 84 H HN 0.417 nan 8.280 nan 0.000 0.574 85 P HA -0.039 nan 4.420 nan 0.000 0.262 85 P C 0.822 178.074 177.300 -0.080 0.000 1.182 85 P CA 1.222 64.277 63.100 -0.076 0.000 0.761 85 P CB 0.315 31.997 31.700 -0.031 0.000 0.795 86 G N 1.208 109.860 108.800 -0.248 0.000 2.157 86 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 86 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 86 G C -0.063 174.839 174.900 0.003 0.000 0.979 86 G CA -0.310 44.724 45.100 -0.110 0.000 0.650 86 G HN 0.515 nan 8.290 nan 0.000 0.529 87 E N -0.393 119.766 120.200 -0.067 0.000 2.179 87 E HA 0.610 4.960 4.350 0.000 0.000 0.275 87 E C -0.393 176.334 176.600 0.211 0.000 0.945 87 E CA -0.891 55.587 56.400 0.130 0.000 0.792 87 E CB 2.252 32.063 29.700 0.184 0.000 1.125 87 E HN 0.264 nan 8.360 nan 0.000 0.397 88 L N 2.055 123.478 121.223 0.333 0.000 2.295 88 L HA 0.632 4.972 4.340 0.000 0.000 0.285 88 L C -0.908 176.258 176.870 0.493 0.000 1.035 88 L CA -0.236 54.838 54.840 0.391 0.000 0.806 88 L CB 1.207 43.388 42.059 0.202 0.000 1.214 88 L HN 0.600 nan 8.230 nan 0.000 0.426 89 A N 5.358 128.468 122.820 0.482 0.000 2.498 89 A HA 0.757 5.077 4.320 0.000 0.000 0.298 89 A C -1.508 176.232 177.584 0.260 0.000 1.075 89 A CA -0.693 51.606 52.037 0.437 0.000 0.714 89 A CB 1.214 20.450 19.000 0.395 0.000 1.299 89 A HN 0.662 nan 8.150 nan 0.000 0.407 90 L N 1.045 122.337 121.223 0.115 0.000 2.307 90 L HA 0.763 5.103 4.340 0.000 0.000 0.282 90 L C 0.526 177.287 176.870 -0.182 0.000 1.051 90 L CA -0.300 54.501 54.840 -0.064 0.000 0.804 90 L CB 1.524 43.537 42.059 -0.077 0.000 1.197 90 L HN 0.939 nan 8.230 nan 0.000 0.431 91 A N 2.745 125.332 122.820 -0.389 0.000 2.507 91 A HA 0.891 5.212 4.320 0.000 0.000 0.284 91 A C -1.455 175.847 177.584 -0.469 0.000 1.281 91 A CA -0.564 51.135 52.037 -0.563 0.000 0.744 91 A CB 2.136 20.796 19.000 -0.567 0.000 1.332 91 A HN 0.402 nan 8.150 nan 0.000 0.454 92 V N -0.041 119.605 119.914 -0.446 0.000 2.971 92 V HA 0.661 4.781 4.120 0.000 0.000 0.309 92 V C 0.016 175.985 176.094 -0.207 0.000 1.130 92 V CA 0.189 62.321 62.300 -0.280 0.000 0.964 92 V CB 2.364 34.055 31.823 -0.221 0.000 1.029 92 V HN 1.535 nan 8.190 nan 0.000 0.427 93 T N 3.122 117.599 114.554 -0.127 0.000 2.918 93 T HA 0.247 4.597 4.350 0.000 0.000 0.302 93 T C 0.969 175.641 174.700 -0.046 0.000 1.045 93 T CA 0.090 62.151 62.100 -0.065 0.000 1.114 93 T CB 1.120 69.968 68.868 -0.032 0.000 0.965 93 T HN 0.712 nan 8.240 nan 0.000 0.540 94 L N 0.693 121.903 121.223 -0.022 0.000 2.017 94 L HA 0.135 4.475 4.340 0.000 0.000 0.208 94 L C 0.803 177.676 176.870 0.005 0.000 1.073 94 L CA 1.699 56.534 54.840 -0.009 0.000 0.745 94 L CB -1.176 40.887 42.059 0.007 0.000 0.894 94 L HN 0.775 nan 8.230 nan 0.000 0.432 95 E N -0.214 119.997 120.200 0.019 0.000 2.354 95 E HA 0.248 4.598 4.350 0.000 0.000 0.269 95 E C -0.172 176.458 176.600 0.049 0.000 1.036 95 E CA 0.079 56.500 56.400 0.035 0.000 0.876 95 E CB 0.857 30.587 29.700 0.048 0.000 1.009 95 E HN 0.164 nan 8.360 nan 0.000 0.416 96 S N 1.632 117.362 115.700 0.051 0.000 2.508 96 S HA 0.501 4.971 4.470 0.000 0.000 0.284 96 S C -0.773 173.883 174.600 0.092 0.000 1.192 96 S CA -0.736 57.505 58.200 0.069 0.000 1.070 96 S CB 0.475 63.690 63.200 0.026 0.000 1.004 96 S HN 0.260 nan 8.310 nan 0.000 0.493 97 V N 4.154 124.164 119.914 0.160 0.000 2.604 97 V HA 0.564 4.684 4.120 0.000 0.000 0.305 97 V C -0.225 175.976 176.094 0.178 0.000 1.043 97 V CA -0.673 61.742 62.300 0.191 0.000 0.888 97 V CB 2.125 34.106 31.823 0.263 0.000 0.995 97 V HN 0.926 nan 8.190 nan 0.000 0.429 98 T N 5.936 120.557 114.554 0.112 0.000 2.841 98 T HA 0.647 4.997 4.350 0.000 0.000 0.285 98 T C -0.645 174.114 174.700 0.097 0.000 0.991 98 T CA -0.330 61.809 62.100 0.065 0.000 0.966 98 T CB 0.932 69.800 68.868 0.000 0.000 0.962 98 T HN 0.354 nan 8.240 nan 0.000 0.438 99 L N 5.447 126.750 121.223 0.133 0.000 2.334 99 L HA 0.569 4.909 4.340 0.000 0.000 0.276 99 L C -2.008 174.928 176.870 0.110 0.000 1.014 99 L CA -2.450 52.464 54.840 0.123 0.000 0.815 99 L CB 2.162 44.308 42.059 0.144 0.000 1.268 99 L HN 0.355 nan 8.230 nan 0.000 0.428 100 P HA 0.109 nan 4.420 nan 0.000 0.279 100 P C 0.101 177.469 177.300 0.114 0.000 1.282 100 P CA -0.404 62.766 63.100 0.116 0.000 0.788 100 P CB 0.990 32.783 31.700 0.155 0.000 1.139 101 A N 0.498 123.375 122.820 0.095 0.000 2.121 101 A HA -0.122 4.198 4.320 0.000 0.000 0.218 101 A C 1.139 178.779 177.584 0.094 0.000 1.154 101 A CA 1.603 53.691 52.037 0.085 0.000 0.679 101 A CB -1.129 17.910 19.000 0.064 0.000 0.795 101 A HN 0.653 nan 8.150 nan 0.000 0.458 102 D N -1.655 118.822 120.400 0.129 0.000 2.501 102 D HA 0.352 4.992 4.640 0.000 0.000 0.226 102 D C -0.281 176.116 176.300 0.161 0.000 1.198 102 D CA -0.210 53.877 54.000 0.146 0.000 0.830 102 D CB -0.019 40.880 40.800 0.166 0.000 1.014 102 D HN 0.205 nan 8.370 nan 0.000 0.496 103 L N 0.391 121.684 121.223 0.115 0.000 2.422 103 L HA 0.552 4.892 4.340 0.000 0.000 0.264 103 L C -1.452 175.418 176.870 -0.000 0.000 0.984 103 L CA -1.128 53.737 54.840 0.041 0.000 0.819 103 L CB 2.360 44.420 42.059 0.002 0.000 1.330 103 L HN -0.104 nan 8.230 nan 0.000 0.410 104 V N 3.534 123.417 119.914 -0.052 0.000 2.715 104 V HA 0.968 5.088 4.120 0.000 0.000 0.310 104 V C -0.038 175.847 176.094 -0.348 0.000 1.054 104 V CA 0.141 62.297 62.300 -0.239 0.000 0.928 104 V CB 1.842 33.485 31.823 -0.301 0.000 1.007 104 V HN 0.870 nan 8.190 nan 0.000 0.437 105 G N 3.980 112.421 108.800 -0.598 0.000 2.473 105 G HA2 0.679 4.639 3.960 0.000 0.000 0.321 105 G HA3 0.679 4.639 3.960 0.000 0.000 0.321 105 G C -2.060 172.181 174.900 -1.097 0.000 1.200 105 G CA -0.670 44.030 45.100 -0.667 0.000 0.963 105 G HN 0.742 nan 8.290 nan 0.000 0.483 106 W N 0.582 121.614 121.300 -0.447 0.000 2.900 106 W HA 0.485 5.145 4.660 0.000 0.000 0.336 106 W C -0.705 175.618 176.519 -0.327 0.000 1.064 106 W CA -0.822 56.264 57.345 -0.433 0.000 1.237 106 W CB 2.194 31.439 29.460 -0.357 0.000 1.391 106 W HN 0.462 nan 8.180 nan 0.000 0.468 107 L N 4.862 126.062 121.223 -0.039 0.000 2.292 107 L HA 0.558 4.898 4.340 0.000 0.000 0.284 107 L C -0.530 176.445 176.870 0.175 0.000 1.065 107 L CA 0.405 55.251 54.840 0.009 0.000 0.806 107 L CB 0.299 42.326 42.059 -0.054 0.000 1.175 107 L HN 0.312 nan 8.230 nan 0.000 0.431 108 D N 3.023 123.506 120.400 0.138 0.000 2.423 108 D HA 0.553 5.193 4.640 0.000 0.000 0.235 108 D C -0.022 176.359 176.300 0.136 0.000 1.011 108 D CA -0.265 53.836 54.000 0.167 0.000 0.963 108 D CB 1.755 42.612 40.800 0.094 0.000 1.349 108 D HN 0.705 nan 8.370 nan 0.000 0.508 109 G N -0.290 108.577 108.800 0.112 0.000 2.531 109 G HA2 0.496 4.456 3.960 0.000 0.000 0.253 109 G HA3 0.496 4.456 3.960 0.000 0.000 0.253 109 G C -0.403 174.526 174.900 0.049 0.000 1.439 109 G CA -0.507 44.640 45.100 0.078 0.000 1.056 109 G HN 0.263 nan 8.290 nan 0.000 0.555 110 R N -0.746 119.774 120.500 0.034 0.000 2.534 110 R HA 0.377 4.717 4.340 0.000 0.000 0.301 110 R C 0.925 177.230 176.300 0.008 0.000 0.961 110 R CA -0.458 55.655 56.100 0.020 0.000 0.871 110 R CB 1.910 32.222 30.300 0.020 0.000 1.170 110 R HN 0.501 nan 8.270 nan 0.000 0.446 111 S N 1.050 116.752 115.700 0.004 0.000 2.374 111 S HA -0.187 4.283 4.470 0.000 0.000 0.227 111 S C 1.531 176.128 174.600 -0.005 0.000 1.037 111 S CA 2.082 60.280 58.200 -0.002 0.000 1.024 111 S CB 0.031 63.230 63.200 -0.003 0.000 0.861 111 S HN 0.657 nan 8.310 nan 0.000 0.456 112 S N 0.882 116.580 115.700 -0.004 0.000 2.400 112 S HA -0.002 4.468 4.470 0.000 0.000 0.232 112 S C 1.656 176.247 174.600 -0.015 0.000 1.025 112 S CA 1.274 59.470 58.200 -0.008 0.000 0.993 112 S CB -0.301 62.896 63.200 -0.006 0.000 0.808 112 S HN 0.473 nan 8.310 nan 0.000 0.478 113 L N 0.366 121.581 121.223 -0.015 0.000 2.202 113 L HA 0.126 4.466 4.340 0.000 0.000 0.205 113 L C 2.715 179.569 176.870 -0.026 0.000 1.083 113 L CA 0.765 55.590 54.840 -0.027 0.000 0.790 113 L CB -0.630 41.414 42.059 -0.026 0.000 0.942 113 L HN 0.274 nan 8.230 nan 0.000 0.452 114 A N 0.611 123.422 122.820 -0.016 0.000 1.940 114 A HA -0.204 4.116 4.320 0.000 0.000 0.219 114 A C 2.292 179.867 177.584 -0.016 0.000 1.176 114 A CA 1.447 53.475 52.037 -0.015 0.000 0.631 114 A CB -0.483 18.509 19.000 -0.014 0.000 0.814 114 A HN 0.332 nan 8.150 nan 0.000 0.446 115 R N -0.777 119.714 120.500 -0.016 0.000 2.328 115 R HA 0.100 4.440 4.340 0.000 0.000 0.207 115 R C 0.943 177.232 176.300 -0.019 0.000 1.056 115 R CA 0.714 56.805 56.100 -0.015 0.000 1.016 115 R CB -0.252 30.040 30.300 -0.013 0.000 0.872 115 R HN 0.503 nan 8.270 nan 0.000 0.471 116 L N -1.319 119.888 121.223 -0.025 0.000 2.693 116 L HA 0.290 4.630 4.340 0.000 0.000 0.235 116 L C 1.080 177.928 176.870 -0.037 0.000 1.127 116 L CA 0.218 55.039 54.840 -0.032 0.000 0.914 116 L CB 0.783 42.818 42.059 -0.041 0.000 1.193 116 L HN 0.365 nan 8.230 nan 0.000 0.502 117 G N 0.802 109.584 108.800 -0.029 0.000 2.179 117 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 117 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 117 G C -0.133 174.751 174.900 -0.026 0.000 0.990 117 G CA -0.228 44.857 45.100 -0.025 0.000 0.646 117 G HN 0.125 nan 8.290 nan 0.000 0.517 118 L N 2.412 123.611 121.223 -0.039 0.000 2.325 118 L HA 0.734 5.074 4.340 0.000 0.000 0.284 118 L C 0.707 177.585 176.870 0.013 0.000 1.089 118 L CA -0.199 54.616 54.840 -0.041 0.000 0.836 118 L CB 0.298 42.296 42.059 -0.102 0.000 1.184 118 L HN 0.239 nan 8.230 nan 0.000 0.444 119 M N 5.421 125.064 119.600 0.072 0.000 2.233 119 M HA 0.227 4.707 4.480 0.000 0.000 0.355 119 M C 1.025 177.435 176.300 0.182 0.000 1.191 119 M CA -0.491 54.846 55.300 0.062 0.000 1.101 119 M CB 1.522 34.163 32.600 0.069 0.000 1.592 119 M HN 0.578 nan 8.290 nan 0.000 0.461 120 V N -0.756 119.230 119.914 0.120 0.000 3.644 120 V HA 0.195 4.315 4.120 0.000 0.000 0.267 120 V C 0.022 176.194 176.094 0.129 0.000 1.277 120 V CA 0.655 63.110 62.300 0.259 0.000 1.096 120 V CB -1.172 30.807 31.823 0.260 0.000 0.828 120 V HN 1.033 nan 8.190 nan 0.000 0.446 121 H N -2.634 116.474 119.070 0.063 0.000 2.960 121 H HA 0.780 5.336 4.556 0.000 0.000 0.338 121 H C -1.267 174.068 175.328 0.012 0.000 1.261 121 H CA -0.935 55.118 56.048 0.008 0.000 1.136 121 H CB 1.883 31.641 29.762 -0.006 0.000 1.875 121 H HN -0.178 nan 8.280 nan 0.000 0.550 122 V N 2.380 122.390 119.914 0.160 0.000 2.454 122 V HA 0.197 4.317 4.120 0.000 0.000 0.255 122 V C 0.454 176.631 176.094 0.139 0.000 1.009 122 V CA 0.392 62.730 62.300 0.063 0.000 1.149 122 V CB -0.336 31.494 31.823 0.011 0.000 1.418 122 V HN 1.328 nan 8.190 nan 0.000 0.567 123 T N -1.075 113.653 114.554 0.290 0.000 6.157 123 T HA -0.222 4.128 4.350 0.000 0.000 0.281 123 T C 0.119 174.894 174.700 0.126 0.000 2.039 123 T CA 1.194 63.402 62.100 0.181 0.000 3.312 123 T CB -1.813 67.094 68.868 0.066 0.000 1.589 123 T HN 1.745 nan 8.240 nan 0.000 1.129 124 A N 1.252 124.135 122.820 0.105 0.000 2.323 124 A HA 0.768 5.088 4.320 0.000 0.000 0.305 124 A C 0.232 177.760 177.584 -0.092 0.000 1.275 124 A CA -0.114 51.935 52.037 0.020 0.000 0.804 124 A CB 0.431 19.420 19.000 -0.018 0.000 1.152 124 A HN 1.218 nan 8.150 nan 0.000 0.487 125 H N 0.297 119.171 119.070 -0.327 0.000 3.007 125 H HA 0.418 4.974 4.556 0.000 0.000 0.251 125 H C 0.254 175.425 175.328 -0.261 0.000 1.188 125 H CA -0.448 55.343 56.048 -0.428 0.000 1.017 125 H CB 0.185 29.467 29.762 -0.800 0.000 1.805 125 H HN 0.494 nan 8.280 nan 0.000 0.659 126 R N 1.799 122.002 120.500 -0.496 0.000 2.297 126 R HA 0.298 4.638 4.340 0.000 0.000 0.308 126 R C -0.911 174.940 176.300 -0.749 0.000 1.029 126 R CA -0.780 54.822 56.100 -0.828 0.000 0.929 126 R CB 0.714 30.577 30.300 -0.728 0.000 1.046 126 R HN 0.228 nan 8.270 nan 0.000 0.461 127 I N 4.260 124.325 120.570 -0.842 0.000 2.328 127 I HA 0.213 4.383 4.170 0.000 0.000 0.287 127 I C 0.076 175.853 176.117 -0.566 0.000 1.012 127 I CA -0.638 60.212 61.300 -0.751 0.000 1.195 127 I CB 1.098 38.718 38.000 -0.633 0.000 1.350 127 I HN 0.546 nan 8.210 nan 0.000 0.464 128 D N 8.256 128.389 120.400 -0.446 0.000 2.362 128 D HA 0.196 4.836 4.640 0.000 0.000 0.242 128 D C -2.159 174.119 176.300 -0.036 0.000 1.132 128 D CA -0.823 53.046 54.000 -0.219 0.000 0.907 128 D CB 1.086 41.824 40.800 -0.103 0.000 1.195 128 D HN 0.247 nan 8.370 nan 0.000 0.429 129 P HA 0.021 nan 4.420 nan 0.000 0.265 129 P C 0.734 178.122 177.300 0.147 0.000 1.193 129 P CA 0.299 63.442 63.100 0.072 0.000 0.765 129 P CB 0.579 32.315 31.700 0.060 0.000 0.823 130 G N 1.808 110.699 108.800 0.152 0.000 2.176 130 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 130 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 130 G C -0.044 174.981 174.900 0.208 0.000 0.979 130 G CA -0.305 44.892 45.100 0.161 0.000 0.641 130 G HN 0.641 nan 8.290 nan 0.000 0.530 131 W N 1.347 122.665 121.300 0.029 0.000 2.210 131 W HA 0.607 5.267 4.660 0.000 0.000 0.330 131 W C -0.276 176.244 176.519 0.003 0.000 1.334 131 W CA 0.623 57.949 57.345 -0.032 0.000 1.227 131 W CB 1.265 30.616 29.460 -0.182 0.000 1.178 131 W HN 0.293 nan 8.180 nan 0.000 0.560 132 S N 3.942 119.051 115.700 -0.985 0.000 2.677 132 S HA 0.739 5.209 4.470 0.000 0.000 0.283 132 S C -0.433 173.516 174.600 -1.086 0.000 1.159 132 S CA 0.300 58.050 58.200 -0.749 0.000 1.001 132 S CB 0.759 63.748 63.200 -0.352 0.000 1.032 132 S HN 1.062 nan 8.310 nan 0.000 0.487 133 G N 2.131 110.580 108.800 -0.586 0.000 2.352 133 G HA2 0.214 4.174 3.960 0.000 0.000 0.302 133 G HA3 0.214 4.174 3.960 0.000 0.000 0.302 133 G C -0.796 174.242 174.900 0.229 0.000 1.370 133 G CA -0.554 44.413 45.100 -0.222 0.000 0.918 133 G HN 0.890 nan 8.290 nan 0.000 0.610 134 C N -0.117 119.281 119.300 0.163 0.000 2.676 134 C HA 0.504 4.964 4.460 0.000 0.000 0.416 134 C C 1.099 176.227 174.990 0.230 0.000 1.299 134 C CA 0.075 59.189 59.018 0.161 0.000 2.048 134 C CB -0.690 27.083 27.740 0.054 0.000 2.713 134 C HN 0.507 nan 8.230 nan 0.000 0.624 135 I N 2.472 123.087 120.570 0.075 0.000 2.353 135 I HA 0.266 4.436 4.170 0.000 0.000 0.293 135 I C -0.029 176.007 176.117 -0.135 0.000 0.992 135 I CA -0.058 61.196 61.300 -0.076 0.000 1.268 135 I CB 1.021 38.925 38.000 -0.160 0.000 1.387 135 I HN 0.331 nan 8.210 nan 0.000 0.478 136 V N 7.603 127.403 119.914 -0.189 0.000 2.498 136 V HA 0.294 4.414 4.120 0.000 0.000 0.279 136 V C 0.136 176.072 176.094 -0.264 0.000 1.048 136 V CA -0.377 61.789 62.300 -0.223 0.000 0.967 136 V CB 1.237 32.930 31.823 -0.217 0.000 0.988 136 V HN 0.435 nan 8.190 nan 0.000 0.473 137 L N 4.993 126.013 121.223 -0.338 0.000 2.322 137 L HA 0.564 4.904 4.340 0.000 0.000 0.281 137 L C -0.397 176.208 176.870 -0.442 0.000 1.014 137 L CA -0.605 53.979 54.840 -0.427 0.000 0.815 137 L CB 1.627 43.259 42.059 -0.712 0.000 1.247 137 L HN 0.603 nan 8.230 nan 0.000 0.421 138 D N 4.114 124.367 120.400 -0.245 0.000 2.454 138 D HA 0.286 4.926 4.640 0.000 0.000 0.225 138 D C -0.511 175.800 176.300 0.018 0.000 1.081 138 D CA -0.158 53.792 54.000 -0.083 0.000 0.864 138 D CB 0.924 41.739 40.800 0.026 0.000 1.040 138 D HN 0.208 nan 8.370 nan 0.000 0.517 139 F N 1.637 121.654 119.950 0.111 0.000 2.412 139 F HA 0.234 4.761 4.527 0.000 0.000 0.348 139 F C 0.043 175.966 175.800 0.207 0.000 1.102 139 F CA -0.774 57.300 58.000 0.122 0.000 1.196 139 F CB 0.891 39.951 39.000 0.100 0.000 1.144 139 F HN 0.295 nan 8.300 nan 0.000 0.541 140 Y N 3.621 124.069 120.300 0.246 0.000 2.386 140 Y HA 0.287 4.837 4.550 0.000 0.000 0.334 140 Y C -0.882 175.069 175.900 0.085 0.000 1.002 140 Y CA -1.375 56.809 58.100 0.140 0.000 1.068 140 Y CB 1.112 39.617 38.460 0.076 0.000 1.203 140 Y HN 0.498 nan 8.280 nan 0.000 0.443 141 N N 2.858 121.250 118.700 -0.514 0.000 2.469 141 N HA 0.098 4.838 4.740 0.000 0.000 0.239 141 N C 0.041 175.238 175.510 -0.522 0.000 1.053 141 N CA 0.311 53.136 53.050 -0.375 0.000 0.937 141 N CB 1.017 39.364 38.487 -0.234 0.000 1.163 141 N HN 0.649 nan 8.380 nan 0.000 0.509 142 S N 0.957 116.532 115.700 -0.208 0.000 2.575 142 S HA 0.252 4.722 4.470 0.000 0.000 0.215 142 S C 1.005 175.589 174.600 -0.028 0.000 0.966 142 S CA -0.299 57.882 58.200 -0.032 0.000 0.911 142 S CB 0.020 63.318 63.200 0.163 0.000 0.780 142 S HN 0.433 nan 8.310 nan 0.000 0.514 143 G N 1.195 109.957 108.800 -0.064 0.000 2.531 143 G HA2 0.463 4.423 3.960 0.000 0.000 0.281 143 G HA3 0.463 4.423 3.960 0.000 0.000 0.281 143 G C 0.419 175.296 174.900 -0.038 0.000 1.382 143 G CA -0.663 44.413 45.100 -0.041 0.000 1.045 143 G HN 0.126 nan 8.290 nan 0.000 0.533 144 K N -1.272 119.111 120.400 -0.029 0.000 2.354 144 K HA 0.295 4.615 4.320 0.000 0.000 0.194 144 K C 0.177 176.765 176.600 -0.020 0.000 1.045 144 K CA 0.080 56.356 56.287 -0.019 0.000 1.026 144 K CB 0.262 32.755 32.500 -0.012 0.000 0.866 144 K HN 0.167 nan 8.250 nan 0.000 0.530 145 L N 1.624 122.828 121.223 -0.032 0.000 2.342 145 L HA 0.375 4.715 4.340 0.000 0.000 0.271 145 L C -2.520 174.312 176.870 -0.065 0.000 1.008 145 L CA -2.197 52.621 54.840 -0.036 0.000 0.818 145 L CB 1.735 43.774 42.059 -0.034 0.000 1.296 145 L HN -0.197 nan 8.230 nan 0.000 0.427 146 P HA 0.153 nan 4.420 nan 0.000 0.268 146 P C -1.206 176.020 177.300 -0.124 0.000 1.205 146 P CA 0.084 63.068 63.100 -0.193 0.000 0.771 146 P CB 0.370 31.861 31.700 -0.349 0.000 0.858 147 L N 1.861 123.004 121.223 -0.134 0.000 2.333 147 L HA 0.606 4.946 4.340 0.000 0.000 0.280 147 L C 0.362 177.160 176.870 -0.119 0.000 1.004 147 L CA -1.109 53.667 54.840 -0.106 0.000 0.820 147 L CB 1.730 43.712 42.059 -0.129 0.000 1.247 147 L HN 0.311 nan 8.230 nan 0.000 0.416 148 A N 5.684 128.433 122.820 -0.119 0.000 2.347 148 A HA 0.621 4.941 4.320 0.000 0.000 0.287 148 A C -0.357 177.096 177.584 -0.218 0.000 1.199 148 A CA -0.275 51.589 52.037 -0.289 0.000 0.851 148 A CB -0.005 18.848 19.000 -0.246 0.000 1.118 148 A HN 0.671 nan 8.150 nan 0.000 0.525 149 L N 3.606 124.701 121.223 -0.213 0.000 2.296 149 L HA 0.536 4.876 4.340 0.000 0.000 0.286 149 L C 0.333 177.168 176.870 -0.057 0.000 1.023 149 L CA -0.339 54.441 54.840 -0.101 0.000 0.812 149 L CB 1.363 43.393 42.059 -0.048 0.000 1.223 149 L HN 0.731 nan 8.230 nan 0.000 0.421 150 R N 3.152 123.651 120.500 -0.001 0.000 2.562 150 R HA 0.456 4.796 4.340 0.000 0.000 0.298 150 R C -2.541 173.823 176.300 0.107 0.000 0.961 150 R CA -2.007 54.114 56.100 0.036 0.000 0.881 150 R CB 1.782 32.081 30.300 -0.002 0.000 1.159 150 R HN 0.282 nan 8.270 nan 0.000 0.450 151 P HA -0.073 nan 4.420 nan 0.000 0.263 151 P C 0.645 177.992 177.300 0.077 0.000 1.175 151 P CA 1.169 64.348 63.100 0.132 0.000 0.761 151 P CB 0.574 32.350 31.700 0.127 0.000 0.794 152 G N 1.772 110.610 108.800 0.064 0.000 2.213 152 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 152 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 152 G C 0.235 175.160 174.900 0.043 0.000 0.991 152 G CA 0.246 45.373 45.100 0.045 0.000 0.629 152 G HN 0.670 nan 8.290 nan 0.000 0.517 153 M N 0.797 120.427 119.600 0.049 0.000 2.240 153 M HA 0.666 5.146 4.480 0.000 0.000 0.333 153 M C 0.476 176.803 176.300 0.044 0.000 1.110 153 M CA -0.246 55.077 55.300 0.038 0.000 1.173 153 M CB 0.534 33.151 32.600 0.029 0.000 1.458 153 M HN 0.020 nan 8.290 nan 0.000 0.458 154 L N 2.908 124.152 121.223 0.035 0.000 2.418 154 L HA 0.101 4.441 4.340 0.000 0.000 0.274 154 L C 0.621 177.518 176.870 0.046 0.000 1.135 154 L CA -0.066 54.797 54.840 0.039 0.000 0.870 154 L CB 0.559 42.635 42.059 0.030 0.000 1.154 154 L HN 0.838 nan 8.230 nan 0.000 0.462 155 I N 1.337 121.947 120.570 0.066 0.000 4.312 155 I HA 0.402 4.572 4.170 0.000 0.000 0.324 155 I C 0.781 176.957 176.117 0.098 0.000 1.298 155 I CA 0.358 61.716 61.300 0.098 0.000 1.231 155 I CB 0.778 38.881 38.000 0.171 0.000 1.152 155 I HN 0.613 nan 8.210 nan 0.000 0.421 156 G N -0.071 108.772 108.800 0.073 0.000 2.490 156 G HA2 0.722 4.682 3.960 0.000 0.000 0.308 156 G HA3 0.722 4.682 3.960 0.000 0.000 0.308 156 G C -1.918 173.007 174.900 0.041 0.000 1.286 156 G CA -0.054 45.085 45.100 0.065 0.000 0.825 156 G HN 0.322 nan 8.290 nan 0.000 0.479 157 A N -0.810 122.029 122.820 0.031 0.000 2.549 157 A HA 0.810 5.130 4.320 0.000 0.000 0.297 157 A C -1.354 176.208 177.584 -0.036 0.000 1.061 157 A CA -0.483 51.558 52.037 0.007 0.000 0.690 157 A CB 1.411 20.418 19.000 0.011 0.000 1.287 157 A HN 0.858 nan 8.150 nan 0.000 0.402 158 L N 2.026 123.193 121.223 -0.093 0.000 2.341 158 L HA 0.669 5.009 4.340 0.000 0.000 0.278 158 L C 0.466 177.094 176.870 -0.403 0.000 1.005 158 L CA -0.507 54.168 54.840 -0.275 0.000 0.818 158 L CB 2.148 44.004 42.059 -0.337 0.000 1.259 158 L HN 0.899 nan 8.230 nan 0.000 0.418 159 S N 1.405 116.822 115.700 -0.471 0.000 2.689 159 S HA 0.823 5.293 4.470 0.000 0.000 0.306 159 S C -0.939 173.224 174.600 -0.727 0.000 1.104 159 S CA -0.678 57.269 58.200 -0.421 0.000 0.973 159 S CB 1.833 64.969 63.200 -0.107 0.000 1.121 159 S HN 0.290 nan 8.310 nan 0.000 0.523 160 F N -0.123 119.827 119.950 0.001 0.000 2.561 160 F HA 0.573 5.100 4.527 0.000 0.000 0.313 160 F C -0.042 175.709 175.800 -0.082 0.000 1.126 160 F CA -0.524 57.424 58.000 -0.086 0.000 0.918 160 F CB 2.226 41.087 39.000 -0.232 0.000 1.199 160 F HN 0.751 nan 8.300 nan 0.000 0.444 161 E N 4.329 124.606 120.200 0.128 0.000 2.216 161 E HA 0.435 4.785 4.350 0.000 0.000 0.260 161 E C -2.788 173.835 176.600 0.039 0.000 0.880 161 E CA -2.577 53.886 56.400 0.105 0.000 0.765 161 E CB 2.058 31.915 29.700 0.262 0.000 1.174 161 E HN 0.158 nan 8.360 nan 0.000 0.417 162 P HA 0.006 nan 4.420 nan 0.000 0.268 162 P C -0.594 176.755 177.300 0.081 0.000 1.204 162 P CA 0.265 63.391 63.100 0.042 0.000 0.768 162 P CB 0.500 32.252 31.700 0.086 0.000 0.842 163 L N 1.699 122.977 121.223 0.092 0.000 2.456 163 L HA 0.160 4.500 4.340 0.000 0.000 0.257 163 L C 1.879 178.799 176.870 0.083 0.000 1.162 163 L CA -0.151 54.739 54.840 0.085 0.000 0.808 163 L CB 0.452 42.557 42.059 0.077 0.000 1.136 163 L HN 0.419 nan 8.230 nan 0.000 0.466 164 S N -0.632 115.109 115.700 0.069 0.000 2.442 164 S HA 0.048 4.518 4.470 0.000 0.000 0.236 164 S C 0.663 175.299 174.600 0.059 0.000 1.007 164 S CA 0.487 58.723 58.200 0.060 0.000 0.965 164 S CB -0.250 62.980 63.200 0.050 0.000 0.773 164 S HN 0.899 nan 8.310 nan 0.000 0.504 165 G N 0.683 109.520 108.800 0.062 0.000 2.548 165 G HA2 0.537 4.497 3.960 0.000 0.000 0.301 165 G HA3 0.537 4.497 3.960 0.000 0.000 0.301 165 G C -3.489 171.449 174.900 0.064 0.000 1.349 165 G CA -1.159 43.977 45.100 0.059 0.000 0.792 165 G HN 0.074 nan 8.290 nan 0.000 0.481 166 P HA 0.429 nan 4.420 nan 0.000 0.271 166 P C 0.167 177.498 177.300 0.050 0.000 1.216 166 P CA 0.155 63.290 63.100 0.059 0.000 0.771 166 P CB 1.169 32.898 31.700 0.047 0.000 0.864 167 A N 3.350 126.202 122.820 0.054 0.000 2.511 167 A HA 0.113 4.433 4.320 0.000 0.000 0.242 167 A C 1.512 179.120 177.584 0.040 0.000 1.069 167 A CA -0.252 51.814 52.037 0.049 0.000 0.763 167 A CB -0.168 18.865 19.000 0.056 0.000 1.001 167 A HN 0.408 nan 8.150 nan 0.000 0.498 168 V N 2.757 122.691 119.914 0.034 0.000 2.649 168 V HA -0.023 4.097 4.120 0.000 0.000 0.248 168 V C 1.363 177.471 176.094 0.023 0.000 1.054 168 V CA 1.549 63.864 62.300 0.025 0.000 1.073 168 V CB -0.557 31.278 31.823 0.021 0.000 0.699 168 V HN 0.782 nan 8.190 nan 0.000 0.463 169 R N 0.970 121.487 120.500 0.028 0.000 2.724 169 R HA 0.298 4.638 4.340 0.000 0.000 0.284 169 R C -2.560 173.767 176.300 0.045 0.000 1.481 169 R CA -1.326 54.789 56.100 0.025 0.000 1.652 169 R CB 0.976 31.286 30.300 0.017 0.000 1.175 169 R HN 0.364 nan 8.270 nan 0.000 0.613 170 P HA -0.018 nan 4.420 nan 0.000 0.276 170 P C 0.155 177.526 177.300 0.119 0.000 1.261 170 P CA -0.417 62.742 63.100 0.098 0.000 0.800 170 P CB 0.871 32.623 31.700 0.087 0.000 1.066 171 Y N 1.671 122.006 120.300 0.059 0.000 2.181 171 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 171 Y C 2.269 178.194 175.900 0.043 0.000 1.146 171 Y CA 2.482 60.631 58.100 0.081 0.000 1.164 171 Y CB -0.544 38.022 38.460 0.178 0.000 0.982 171 Y HN 0.385 nan 8.280 nan 0.000 0.515 172 N N 0.207 118.976 118.700 0.116 0.000 2.381 172 N HA -0.163 4.577 4.740 0.000 0.000 0.182 172 N C 1.330 176.813 175.510 -0.045 0.000 1.025 172 N CA 1.332 54.389 53.050 0.012 0.000 0.888 172 N CB -0.509 37.988 38.487 0.018 0.000 0.965 172 N HN 0.400 nan 8.380 nan 0.000 0.438 173 R N -0.343 120.135 120.500 -0.037 0.000 2.362 173 R HA 0.235 4.575 4.340 0.000 0.000 0.227 173 R C 0.109 176.365 176.300 -0.073 0.000 0.905 173 R CA -0.306 55.767 56.100 -0.046 0.000 1.067 173 R CB 0.543 30.832 30.300 -0.019 0.000 1.078 173 R HN 0.118 nan 8.270 nan 0.000 0.516 174 R N 1.494 121.921 120.500 -0.121 0.000 2.267 174 R HA -0.011 4.329 4.340 0.000 0.000 0.319 174 R C 0.979 177.184 176.300 -0.158 0.000 1.067 174 R CA -0.052 55.965 56.100 -0.138 0.000 0.936 174 R CB 0.868 31.056 30.300 -0.186 0.000 1.006 174 R HN 0.303 nan 8.270 nan 0.000 0.452 175 E N 1.902 122.038 120.200 -0.107 0.000 2.077 175 E HA -0.229 4.121 4.350 0.000 0.000 0.193 175 E C 0.467 177.000 176.600 -0.113 0.000 0.989 175 E CA 1.570 57.912 56.400 -0.096 0.000 0.800 175 E CB 0.002 29.663 29.700 -0.066 0.000 0.746 175 E HN 0.605 nan 8.360 nan 0.000 0.452 176 D N 1.196 121.529 120.400 -0.111 0.000 2.325 176 D HA 0.139 4.779 4.640 0.000 0.000 0.225 176 D C 0.047 176.255 176.300 -0.152 0.000 1.096 176 D CA 0.034 53.969 54.000 -0.108 0.000 0.844 176 D CB -0.080 40.678 40.800 -0.070 0.000 0.925 176 D HN 0.301 nan 8.370 nan 0.000 0.513 177 A N 0.737 123.407 122.820 -0.251 0.000 2.488 177 A HA 0.157 4.477 4.320 0.000 0.000 0.249 177 A C 1.095 178.525 177.584 -0.257 0.000 1.083 177 A CA -0.292 51.503 52.037 -0.404 0.000 0.768 177 A CB 0.468 18.889 19.000 -0.965 0.000 1.017 177 A HN 0.120 nan 8.150 nan 0.000 0.496 178 K N 1.099 121.391 120.400 -0.180 0.000 2.284 178 K HA 0.057 4.377 4.320 0.000 0.000 0.198 178 K C -0.241 176.143 176.600 -0.361 0.000 1.048 178 K CA 1.201 57.252 56.287 -0.393 0.000 0.987 178 K CB 0.167 32.185 32.500 -0.804 0.000 0.800 178 K HN 0.831 nan 8.250 nan 0.000 0.486 179 Y N 0.724 121.227 120.300 0.338 0.000 2.696 179 Y HA 0.254 4.804 4.550 0.000 0.000 0.260 179 Y C -0.302 175.796 175.900 0.330 0.000 1.165 179 Y CA -0.845 57.477 58.100 0.369 0.000 1.189 179 Y CB 0.461 39.194 38.460 0.454 0.000 1.180 179 Y HN -0.260 nan 8.280 nan 0.000 0.538 180 R N 1.623 122.308 120.500 0.309 0.000 2.502 180 R HA -0.060 4.280 4.340 0.000 0.000 0.292 180 R C 0.123 176.372 176.300 -0.084 0.000 0.998 180 R CA 0.690 56.823 56.100 0.055 0.000 1.056 180 R CB -0.300 29.990 30.300 -0.018 0.000 0.939 180 R HN 0.555 nan 8.270 nan 0.000 0.411 181 N N 0.897 119.430 118.700 -0.279 0.000 2.758 181 N HA -0.244 4.496 4.740 0.000 0.000 0.248 181 N C -0.492 174.959 175.510 -0.097 0.000 1.076 181 N CA 0.485 53.408 53.050 -0.211 0.000 0.696 181 N CB -0.642 37.766 38.487 -0.131 0.000 0.979 181 N HN 0.674 nan 8.380 nan 0.000 0.550 182 Q N 0.600 120.366 119.800 -0.056 0.000 2.314 182 Q HA 0.114 4.454 4.340 0.000 0.000 0.258 182 Q C 0.401 176.426 176.000 0.041 0.000 0.954 182 Q CA 0.200 56.050 55.803 0.078 0.000 0.890 182 Q CB 0.975 29.865 28.738 0.254 0.000 1.210 182 Q HN 0.461 nan 8.270 nan 0.000 0.410 183 Q N 2.157 121.975 119.800 0.029 0.000 2.471 183 Q HA 0.273 4.613 4.340 0.000 0.000 0.259 183 Q C 0.336 176.330 176.000 -0.010 0.000 0.850 183 Q CA 0.490 56.297 55.803 0.005 0.000 0.981 183 Q CB 1.147 29.880 28.738 -0.007 0.000 1.180 183 Q HN 0.839 nan 8.270 nan 0.000 0.571 184 G N -0.094 108.699 108.800 -0.012 0.000 2.736 184 G HA2 0.551 4.511 3.960 0.000 0.000 0.229 184 G HA3 0.551 4.511 3.960 0.000 0.000 0.229 184 G C -0.900 173.961 174.900 -0.065 0.000 1.380 184 G CA -0.245 44.829 45.100 -0.043 0.000 1.040 184 G HN 0.193 nan 8.290 nan 0.000 0.568 185 A N 0.108 122.871 122.820 -0.095 0.000 2.990 185 A HA 0.504 4.824 4.320 0.000 0.000 0.282 185 A C 0.130 177.675 177.584 -0.064 0.000 1.688 185 A CA -0.247 51.719 52.037 -0.119 0.000 1.391 185 A CB -0.747 18.160 19.000 -0.155 0.000 1.112 185 A HN 0.463 nan 8.150 nan 0.000 0.588 186 V N 2.328 122.224 119.914 -0.031 0.000 2.521 186 V HA 0.332 4.452 4.120 0.000 0.000 0.286 186 V C 1.161 177.269 176.094 0.024 0.000 1.034 186 V CA 0.182 62.499 62.300 0.028 0.000 1.045 186 V CB 0.528 32.418 31.823 0.112 0.000 0.974 186 V HN 0.909 nan 8.190 nan 0.000 0.480 187 A N 4.364 127.208 122.820 0.040 0.000 2.327 187 A HA 0.430 4.750 4.320 0.000 0.000 0.255 187 A C 0.828 178.501 177.584 0.149 0.000 1.099 187 A CA 0.092 52.158 52.037 0.050 0.000 0.801 187 A CB 0.226 19.236 19.000 0.017 0.000 1.062 187 A HN 0.939 nan 8.150 nan 0.000 0.496 188 S N -0.789 115.005 115.700 0.157 0.000 2.558 188 S HA 0.069 4.539 4.470 0.000 0.000 0.293 188 S C 0.649 175.375 174.600 0.210 0.000 1.292 188 S CA 0.165 58.498 58.200 0.220 0.000 1.063 188 S CB -0.090 63.216 63.200 0.177 0.000 0.831 188 S HN 0.539 nan 8.310 nan 0.000 0.499 189 R N 3.659 124.308 120.500 0.250 0.000 2.767 189 R HA 0.254 4.594 4.340 0.000 0.000 0.377 189 R C 1.028 177.344 176.300 0.027 0.000 1.151 189 R CA -0.291 55.844 56.100 0.057 0.000 1.046 189 R CB -0.111 30.111 30.300 -0.131 0.000 1.404 189 R HN 0.655 nan 8.270 nan 0.000 0.580 190 I N 2.412 123.032 120.570 0.083 0.000 2.335 190 I HA -0.301 3.869 4.170 0.000 0.000 0.251 190 I C 1.742 177.875 176.117 0.026 0.000 1.129 190 I CA 1.751 63.088 61.300 0.062 0.000 1.402 190 I CB 0.010 38.056 38.000 0.076 0.000 1.069 190 I HN 0.291 nan 8.210 nan 0.000 0.424 191 D N 0.060 120.470 120.400 0.017 0.000 2.309 191 D HA -0.226 4.414 4.640 0.000 0.000 0.212 191 D C 1.450 177.742 176.300 -0.013 0.000 0.968 191 D CA 0.925 54.926 54.000 0.001 0.000 0.882 191 D CB -0.551 40.248 40.800 -0.002 0.000 0.918 191 D HN 0.341 nan 8.370 nan 0.000 0.503 192 K N 0.432 120.815 120.400 -0.027 0.000 2.459 192 K HA 0.040 4.360 4.320 0.000 0.000 0.193 192 K C 0.364 176.943 176.600 -0.035 0.000 1.030 192 K CA -0.066 56.195 56.287 -0.044 0.000 1.026 192 K CB -0.095 32.355 32.500 -0.083 0.000 0.809 192 K HN 0.182 nan 8.250 nan 0.000 0.504 193 D N 0.000 120.390 120.400 -0.017 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 193 D CB 0.000 40.806 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683