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 1jts_1_U DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.590 177.584 0.010 0.000 1.274 11 A CA 0.000 52.042 52.037 0.008 0.000 0.836 11 A CB 0.000 19.006 19.000 0.010 0.000 0.831 12 T N -1.215 113.348 114.554 0.014 0.000 2.847 12 T HA 0.468 4.819 4.350 0.000 0.000 0.279 12 T C 0.129 174.839 174.700 0.015 0.000 0.984 12 T CA -0.145 61.964 62.100 0.014 0.000 0.988 12 T CB 0.720 69.599 68.868 0.018 0.000 1.040 12 T HN 0.540 nan 8.240 nan 0.000 0.528 13 N N 1.058 119.765 118.700 0.012 0.000 3.324 13 N HA 0.374 5.114 4.740 0.000 0.000 0.302 13 N C -1.209 174.308 175.510 0.012 0.000 1.360 13 N CA -0.246 52.810 53.050 0.011 0.000 1.190 13 N CB -0.214 38.278 38.487 0.007 0.000 1.462 13 N HN 0.435 nan 8.380 nan 0.000 0.532 14 L N 0.982 122.216 121.223 0.019 0.000 2.472 14 L HA 0.442 4.782 4.340 0.000 0.000 0.260 14 L C -0.824 176.066 176.870 0.034 0.000 0.963 14 L CA -0.869 53.982 54.840 0.019 0.000 0.829 14 L CB 2.158 44.228 42.059 0.018 0.000 1.348 14 L HN -0.005 nan 8.230 nan 0.000 0.408 15 L N 1.567 122.805 121.223 0.025 0.000 2.375 15 L HA 0.289 4.629 4.340 0.000 0.000 0.271 15 L C -0.200 176.706 176.870 0.060 0.000 1.107 15 L CA -0.016 54.850 54.840 0.045 0.000 0.806 15 L CB 0.946 43.017 42.059 0.020 0.000 1.146 15 L HN 0.550 nan 8.230 nan 0.000 0.447 16 Y N 2.081 122.379 120.300 -0.004 0.000 2.511 16 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 16 Y C 0.308 176.205 175.900 -0.004 0.000 1.177 16 Y CA 0.691 58.789 58.100 -0.004 0.000 1.422 16 Y CB 0.778 39.236 38.460 -0.003 0.000 1.271 16 Y HN 0.642 nan 8.280 nan 0.000 0.550 17 T N 6.051 119.981 114.554 -1.040 0.000 3.012 17 T HA 0.278 4.628 4.350 0.000 0.000 0.330 17 T C 0.123 174.348 174.700 -0.791 0.000 1.321 17 T CA -0.840 60.777 62.100 -0.805 0.000 1.067 17 T CB 1.078 69.747 68.868 -0.332 0.000 1.235 17 T HN 0.842 nan 8.240 nan 0.000 0.479 18 R N 2.018 122.193 120.500 -0.542 0.000 2.357 18 R HA 0.055 4.395 4.340 0.000 0.000 0.202 18 R C 0.899 177.112 176.300 -0.146 0.000 1.047 18 R CA 0.008 55.962 56.100 -0.244 0.000 1.034 18 R CB -0.095 30.143 30.300 -0.105 0.000 0.875 18 R HN 0.418 nan 8.270 nan 0.000 0.473 19 N N 2.947 121.546 118.700 -0.168 0.000 2.423 19 N HA -0.095 4.645 4.740 0.000 0.000 0.275 19 N C -0.223 175.243 175.510 -0.073 0.000 1.283 19 N CA 0.323 53.313 53.050 -0.100 0.000 0.932 19 N CB 0.595 39.023 38.487 -0.098 0.000 1.185 19 N HN 0.175 nan 8.380 nan 0.000 0.483 20 D N 3.207 123.581 120.400 -0.043 0.000 2.652 20 D HA -0.022 4.618 4.640 0.000 0.000 0.247 20 D C -0.144 176.145 176.300 -0.018 0.000 1.232 20 D CA -0.180 53.807 54.000 -0.021 0.000 0.863 20 D CB -0.312 40.483 40.800 -0.009 0.000 1.023 20 D HN 0.015 nan 8.370 nan 0.000 0.474 21 V N 1.442 121.341 119.914 -0.025 0.000 2.546 21 V HA 0.124 4.244 4.120 0.000 0.000 0.284 21 V C 0.873 176.960 176.094 -0.012 0.000 1.050 21 V CA -0.868 61.420 62.300 -0.019 0.000 0.981 21 V CB 1.325 33.133 31.823 -0.025 0.000 0.990 21 V HN 0.463 nan 8.190 nan 0.000 0.474 22 S N 2.457 118.152 115.700 -0.007 0.000 2.563 22 S HA -0.044 4.426 4.470 0.000 0.000 0.294 22 S C 0.725 175.324 174.600 -0.002 0.000 1.279 22 S CA -0.237 57.962 58.200 -0.002 0.000 1.069 22 S CB 0.231 63.430 63.200 -0.002 0.000 0.828 22 S HN 0.751 nan 8.310 nan 0.000 0.497 23 D N 2.701 123.104 120.400 0.005 0.000 2.203 23 D HA -0.124 4.516 4.640 0.000 0.000 0.199 23 D C 1.968 178.269 176.300 0.001 0.000 0.997 23 D CA 1.711 55.714 54.000 0.006 0.000 0.863 23 D CB -0.377 40.431 40.800 0.014 0.000 0.928 23 D HN 0.602 nan 8.370 nan 0.000 0.458 24 S N -0.159 115.542 115.700 0.001 0.000 2.351 24 S HA -0.255 4.215 4.470 0.000 0.000 0.220 24 S C 1.917 176.515 174.600 -0.005 0.000 1.035 24 S CA 1.688 59.887 58.200 -0.001 0.000 1.031 24 S CB -0.220 62.980 63.200 -0.001 0.000 0.928 24 S HN 0.196 nan 8.310 nan 0.000 0.433 25 E N 0.763 120.959 120.200 -0.007 0.000 2.110 25 E HA -0.087 4.264 4.350 0.000 0.000 0.193 25 E C 2.028 178.620 176.600 -0.013 0.000 0.988 25 E CA 1.304 57.698 56.400 -0.010 0.000 0.804 25 E CB -0.096 29.597 29.700 -0.012 0.000 0.745 25 E HN 0.492 nan 8.360 nan 0.000 0.458 26 K N 0.356 120.748 120.400 -0.013 0.000 1.978 26 K HA -0.164 4.156 4.320 0.000 0.000 0.214 26 K C 2.232 178.824 176.600 -0.014 0.000 1.049 26 K CA 1.773 58.050 56.287 -0.016 0.000 0.939 26 K CB -0.198 32.293 32.500 -0.015 0.000 0.721 26 K HN 0.019 nan 8.250 nan 0.000 0.441 27 K N 0.503 120.898 120.400 -0.009 0.000 2.074 27 K HA -0.197 4.123 4.320 0.000 0.000 0.209 27 K C 2.283 178.878 176.600 -0.009 0.000 1.048 27 K CA 1.433 57.715 56.287 -0.007 0.000 0.926 27 K CB -0.276 32.222 32.500 -0.003 0.000 0.713 27 K HN 0.198 nan 8.250 nan 0.000 0.444 28 A N 1.098 123.913 122.820 -0.009 0.000 1.865 28 A HA -0.204 4.116 4.320 0.000 0.000 0.217 28 A C 2.332 179.907 177.584 -0.014 0.000 1.191 28 A CA 2.371 54.402 52.037 -0.010 0.000 0.623 28 A CB -1.175 17.819 19.000 -0.010 0.000 0.826 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 T N -0.165 114.378 114.554 -0.018 0.000 2.652 29 T HA -0.144 4.207 4.350 0.000 0.000 0.267 29 T C 1.873 176.558 174.700 -0.025 0.000 1.039 29 T CA 1.668 63.754 62.100 -0.023 0.000 1.153 29 T CB -0.622 68.230 68.868 -0.026 0.000 0.863 29 T HN 0.153 nan 8.240 nan 0.000 0.428 30 V N 1.994 121.894 119.914 -0.023 0.000 2.370 30 V HA -0.197 3.923 4.120 0.000 0.000 0.252 30 V C 2.627 178.709 176.094 -0.020 0.000 1.068 30 V CA 1.696 63.983 62.300 -0.022 0.000 1.061 30 V CB -0.598 31.215 31.823 -0.017 0.000 0.656 30 V HN 0.475 nan 8.190 nan 0.000 0.455 31 E N -0.301 119.890 120.200 -0.015 0.000 2.072 31 E HA -0.139 4.211 4.350 0.000 0.000 0.190 31 E C 2.105 178.697 176.600 -0.014 0.000 0.982 31 E CA 0.804 57.197 56.400 -0.011 0.000 0.803 31 E CB -0.609 29.087 29.700 -0.007 0.000 0.755 31 E HN 0.487 nan 8.360 nan 0.000 0.453 32 L N 1.096 122.308 121.223 -0.018 0.000 2.042 32 L HA -0.132 4.209 4.340 0.000 0.000 0.210 32 L C 2.167 179.018 176.870 -0.032 0.000 1.076 32 L CA 1.493 56.320 54.840 -0.021 0.000 0.749 32 L CB -0.707 41.338 42.059 -0.024 0.000 0.893 32 L HN 0.049 nan 8.230 nan 0.000 0.432 33 L N -0.638 120.560 121.223 -0.042 0.000 2.005 33 L HA -0.195 4.145 4.340 0.000 0.000 0.207 33 L C 2.387 179.224 176.870 -0.055 0.000 1.072 33 L CA 1.381 56.183 54.840 -0.064 0.000 0.744 33 L CB -0.933 41.086 42.059 -0.065 0.000 0.895 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 N N 0.082 118.762 118.700 -0.035 0.000 2.258 34 N HA -0.211 4.529 4.740 0.000 0.000 0.187 34 N C 1.924 177.430 175.510 -0.007 0.000 1.012 34 N CA 1.179 54.217 53.050 -0.021 0.000 0.870 34 N CB -0.155 38.325 38.487 -0.012 0.000 0.977 34 N HN 0.304 nan 8.380 nan 0.000 0.434 35 R N 0.694 121.191 120.500 -0.005 0.000 2.070 35 R HA -0.071 4.269 4.340 0.000 0.000 0.232 35 R C 2.089 178.409 176.300 0.033 0.000 1.138 35 R CA 1.190 57.297 56.100 0.013 0.000 0.936 35 R CB -0.004 30.302 30.300 0.010 0.000 0.839 35 R HN 0.232 nan 8.270 nan 0.000 0.429 36 Q N 0.089 119.898 119.800 0.016 0.000 2.061 36 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 36 Q C 2.278 178.312 176.000 0.056 0.000 0.984 36 Q CA 1.408 57.240 55.803 0.048 0.000 0.846 36 Q CB -0.588 28.081 28.738 -0.115 0.000 0.902 36 Q HN 0.221 nan 8.270 nan 0.000 0.421 37 V N 1.645 121.532 119.914 -0.046 0.000 2.252 37 V HA -0.291 3.829 4.120 0.000 0.000 0.249 37 V C 2.425 178.563 176.094 0.074 0.000 1.056 37 V CA 1.846 64.134 62.300 -0.021 0.000 1.022 37 V CB -0.669 31.133 31.823 -0.034 0.000 0.641 37 V HN 0.288 nan 8.190 nan 0.000 0.445 38 I N -0.529 120.077 120.570 0.059 0.000 2.151 38 I HA -0.366 3.805 4.170 0.000 0.000 0.243 38 I C 2.666 178.835 176.117 0.086 0.000 1.080 38 I CA 2.204 63.541 61.300 0.062 0.000 1.339 38 I CB -0.468 37.557 38.000 0.043 0.000 1.039 38 I HN 0.417 nan 8.210 nan 0.000 0.409 39 Q N 0.453 120.323 119.800 0.118 0.000 2.084 39 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 39 Q C 2.230 178.287 176.000 0.095 0.000 0.978 39 Q CA 1.821 57.686 55.803 0.103 0.000 0.844 39 Q CB -0.007 28.807 28.738 0.127 0.000 0.898 39 Q HN 0.347 nan 8.270 nan 0.000 0.426 40 F N 0.392 120.310 119.950 -0.054 0.000 2.128 40 F HA -0.096 4.431 4.527 0.000 0.000 0.295 40 F C 2.084 177.858 175.800 -0.044 0.000 1.100 40 F CA 0.804 58.769 58.000 -0.059 0.000 1.260 40 F CB -0.339 38.644 39.000 -0.030 0.000 1.009 40 F HN 0.064 nan 8.300 nan 0.000 0.476 41 I N -0.010 120.665 120.570 0.176 0.000 2.194 41 I HA -0.345 3.825 4.170 0.000 0.000 0.246 41 I C 2.157 178.297 176.117 0.039 0.000 1.093 41 I CA 1.961 63.314 61.300 0.088 0.000 1.355 41 I CB -0.435 37.606 38.000 0.068 0.000 1.046 41 I HN 0.130 nan 8.210 nan 0.000 0.413 42 D N 0.724 121.140 120.400 0.027 0.000 2.123 42 D HA -0.168 4.472 4.640 0.000 0.000 0.200 42 D C 2.002 178.274 176.300 -0.046 0.000 0.976 42 D CA 0.813 54.815 54.000 0.002 0.000 0.831 42 D CB 0.010 40.818 40.800 0.013 0.000 0.974 42 D HN 0.113 nan 8.370 nan 0.000 0.469 43 L N 0.482 121.639 121.223 -0.110 0.000 2.079 43 L HA -0.134 4.206 4.340 0.000 0.000 0.210 43 L C 2.285 179.055 176.870 -0.166 0.000 1.081 43 L CA 2.226 56.932 54.840 -0.223 0.000 0.752 43 L CB -0.977 40.796 42.059 -0.476 0.000 0.896 43 L HN 0.185 nan 8.230 nan 0.000 0.433 44 S N -1.127 114.513 115.700 -0.100 0.000 2.355 44 S HA -0.189 4.281 4.470 0.000 0.000 0.222 44 S C 2.096 176.636 174.600 -0.101 0.000 1.031 44 S CA 1.364 59.524 58.200 -0.065 0.000 0.993 44 S CB -1.074 62.120 63.200 -0.011 0.000 0.859 44 S HN 0.469 nan 8.310 nan 0.000 0.453 45 L N 0.845 122.026 121.223 -0.071 0.000 2.043 45 L HA -0.087 4.254 4.340 0.000 0.000 0.212 45 L C 2.656 179.453 176.870 -0.121 0.000 1.075 45 L CA 1.484 56.282 54.840 -0.069 0.000 0.752 45 L CB -0.595 41.462 42.059 -0.004 0.000 0.891 45 L HN 0.350 nan 8.230 nan 0.000 0.432 46 I N -0.827 119.667 120.570 -0.125 0.000 2.202 46 I HA -0.275 3.896 4.170 0.000 0.000 0.242 46 I C 2.470 178.394 176.117 -0.321 0.000 1.091 46 I CA 1.543 62.707 61.300 -0.226 0.000 1.368 46 I CB -0.509 37.395 38.000 -0.160 0.000 1.058 46 I HN 0.268 nan 8.210 nan 0.000 0.410 47 T N 0.567 115.010 114.554 -0.185 0.000 2.720 47 T HA -0.198 4.152 4.350 0.000 0.000 0.268 47 T C 2.004 176.513 174.700 -0.319 0.000 1.037 47 T CA 1.161 63.170 62.100 -0.152 0.000 1.144 47 T CB -0.143 68.713 68.868 -0.019 0.000 0.864 47 T HN 0.139 nan 8.240 nan 0.000 0.444 48 K N 0.787 120.918 120.400 -0.448 0.000 2.057 48 K HA -0.040 4.280 4.320 0.000 0.000 0.206 48 K C 2.491 178.641 176.600 -0.749 0.000 1.050 48 K CA 1.201 56.992 56.287 -0.827 0.000 0.935 48 K CB -0.440 31.415 32.500 -1.074 0.000 0.715 48 K HN 0.304 nan 8.250 nan 0.000 0.439 49 Q N 0.718 120.294 119.800 -0.372 0.000 2.045 49 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 49 Q C 1.835 177.798 176.000 -0.062 0.000 0.991 49 Q CA 2.424 58.209 55.803 -0.029 0.000 0.851 49 Q CB -0.488 28.224 28.738 -0.043 0.000 0.911 49 Q HN 0.251 nan 8.270 nan 0.000 0.418 50 A N -0.435 122.208 122.820 -0.296 0.000 1.865 50 A HA -0.255 4.065 4.320 0.000 0.000 0.217 50 A C 2.051 179.432 177.584 -0.339 0.000 1.191 50 A CA 2.026 53.844 52.037 -0.366 0.000 0.623 50 A CB -1.366 17.482 19.000 -0.254 0.000 0.826 50 A HN 0.780 nan 8.150 nan 0.000 0.444 51 H N -1.817 117.057 119.070 -0.327 0.000 2.321 51 H HA -0.244 4.312 4.556 0.000 0.000 0.295 51 H C 1.836 177.211 175.328 0.078 0.000 1.102 51 H CA 2.558 58.462 56.048 -0.240 0.000 1.266 51 H CB -0.299 29.169 29.762 -0.491 0.000 1.363 51 H HN 0.611 nan 8.280 nan 0.000 0.492 52 W N 0.722 121.973 121.300 -0.083 0.000 2.381 52 W HA -0.015 4.645 4.660 0.000 0.000 0.301 52 W C 1.114 177.575 176.519 -0.097 0.000 1.205 52 W CA 0.892 58.188 57.345 -0.083 0.000 1.285 52 W CB -0.537 28.930 29.460 0.013 0.000 1.133 52 W HN 0.381 nan 8.180 nan 0.000 0.521 53 N N 0.271 119.038 118.700 0.111 0.000 2.279 53 N HA 0.068 4.808 4.740 0.000 0.000 0.226 53 N C 0.362 175.799 175.510 -0.122 0.000 1.126 53 N CA 0.175 53.199 53.050 -0.044 0.000 0.846 53 N CB -0.035 38.478 38.487 0.044 0.000 1.050 53 N HN 0.208 nan 8.380 nan 0.000 0.502 54 M N -0.479 119.067 119.600 -0.091 0.000 2.359 54 M HA 0.539 5.020 4.480 0.000 0.000 0.322 54 M C -0.351 175.959 176.300 0.016 0.000 1.166 54 M CA -0.328 55.004 55.300 0.053 0.000 1.067 54 M CB 1.623 34.276 32.600 0.088 0.000 1.523 54 M HN -0.237 nan 8.290 nan 0.000 0.467 55 R N 0.032 120.565 120.500 0.056 0.000 2.692 55 R HA 0.811 5.151 4.340 0.000 0.000 0.269 55 R C -0.715 175.608 176.300 0.038 0.000 1.030 55 R CA -0.218 55.815 56.100 -0.112 0.000 0.882 55 R CB 2.351 32.591 30.300 -0.100 0.000 1.250 55 R HN 1.177 nan 8.270 nan 0.000 0.465 56 G N 0.388 109.188 108.800 0.001 0.000 2.352 56 G HA2 0.218 4.179 3.960 0.000 0.000 0.324 56 G HA3 0.218 4.179 3.960 0.000 0.000 0.324 56 G C -1.210 173.745 174.900 0.092 0.000 1.249 56 G CA -0.552 44.581 45.100 0.055 0.000 1.053 56 G HN 0.761 nan 8.290 nan 0.000 0.492 57 A N -0.273 122.591 122.820 0.072 0.000 2.511 57 A HA 0.516 4.837 4.320 0.000 0.000 0.242 57 A C 1.262 178.892 177.584 0.077 0.000 1.069 57 A CA 1.670 53.745 52.037 0.063 0.000 0.763 57 A CB -0.213 18.810 19.000 0.039 0.000 1.001 57 A HN 2.581 nan 8.150 nan 0.000 0.498 58 N N 0.005 118.740 118.700 0.059 0.000 2.725 58 N HA -0.256 4.485 4.740 0.000 0.000 0.249 58 N C 0.015 175.548 175.510 0.038 0.000 1.103 58 N CA 1.453 54.517 53.050 0.024 0.000 0.707 58 N CB -1.805 36.675 38.487 -0.012 0.000 1.043 58 N HN 0.797 nan 8.380 nan 0.000 0.553 59 F N 0.385 120.315 119.950 -0.033 0.000 2.031 59 F HA -0.102 4.425 4.527 0.001 0.000 0.295 59 F C 2.091 177.872 175.800 -0.031 0.000 1.133 59 F CA 1.723 59.699 58.000 -0.039 0.000 1.188 59 F CB -0.592 38.368 39.000 -0.065 0.000 0.974 59 F HN 0.192 nan 8.300 nan 0.000 0.473 60 I N 1.435 121.681 120.570 -0.540 0.000 2.145 60 I HA -0.300 3.870 4.170 0.000 0.000 0.244 60 I C 2.470 178.358 176.117 -0.381 0.000 1.075 60 I CA 1.811 62.740 61.300 -0.619 0.000 1.332 60 I CB -1.266 36.633 38.000 -0.168 0.000 1.033 60 I HN 0.333 nan 8.210 nan 0.000 0.410 61 A N -0.585 122.090 122.820 -0.242 0.000 1.883 61 A HA -0.178 4.143 4.320 0.000 0.000 0.217 61 A C 2.383 179.816 177.584 -0.253 0.000 1.186 61 A CA 2.387 54.297 52.037 -0.211 0.000 0.624 61 A CB -1.302 17.596 19.000 -0.170 0.000 0.822 61 A HN 0.342 nan 8.150 nan 0.000 0.444 62 V N -0.159 119.609 119.914 -0.244 0.000 2.358 62 V HA -0.263 3.857 4.120 0.000 0.000 0.246 62 V C 2.476 178.418 176.094 -0.255 0.000 1.047 62 V CA 2.056 64.217 62.300 -0.232 0.000 1.035 62 V CB -1.072 30.668 31.823 -0.137 0.000 0.658 62 V HN 0.805 nan 8.190 nan 0.000 0.452 63 H N 0.798 119.601 119.070 -0.445 0.000 2.289 63 H HA -0.214 4.342 4.556 0.000 0.000 0.296 63 H C 2.330 177.554 175.328 -0.174 0.000 1.091 63 H CA 2.420 58.227 56.048 -0.402 0.000 1.274 63 H CB 0.177 29.368 29.762 -0.952 0.000 1.364 63 H HN 0.562 nan 8.280 nan 0.000 0.490 64 E N 0.254 120.291 120.200 -0.273 0.000 2.072 64 E HA -0.164 4.186 4.350 0.000 0.000 0.191 64 E C 2.552 178.914 176.600 -0.397 0.000 0.985 64 E CA 0.794 57.018 56.400 -0.293 0.000 0.801 64 E CB -0.109 29.476 29.700 -0.190 0.000 0.750 64 E HN 0.466 nan 8.360 nan 0.000 0.452 65 M N 0.789 120.133 119.600 -0.427 0.000 2.082 65 M HA -0.232 4.248 4.480 0.000 0.000 0.258 65 M C 1.922 177.616 176.300 -1.011 0.000 1.069 65 M CA 1.409 56.335 55.300 -0.623 0.000 1.102 65 M CB -0.010 32.261 32.600 -0.549 0.000 1.336 65 M HN 0.115 nan 8.290 nan 0.000 0.404 66 L N 0.878 121.631 121.223 -0.784 0.000 2.042 66 L HA -0.265 4.076 4.340 0.000 0.000 0.210 66 L C 2.199 178.675 176.870 -0.657 0.000 1.076 66 L CA 1.925 56.333 54.840 -0.720 0.000 0.749 66 L CB -1.476 40.356 42.059 -0.378 0.000 0.893 66 L HN 0.382 nan 8.230 nan 0.000 0.432 67 D N -0.763 119.232 120.400 -0.674 0.000 2.149 67 D HA -0.154 4.486 4.640 0.000 0.000 0.198 67 D C 2.086 178.138 176.300 -0.413 0.000 0.990 67 D CA 1.341 54.970 54.000 -0.619 0.000 0.839 67 D CB -0.045 40.395 40.800 -0.600 0.000 0.948 67 D HN 0.388 nan 8.370 nan 0.000 0.460 68 G N 0.175 108.713 108.800 -0.437 0.000 2.459 68 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 68 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 68 G C 1.460 176.248 174.900 -0.187 0.000 1.183 68 G CA 0.522 45.448 45.100 -0.290 0.000 0.776 68 G HN 0.177 nan 8.290 nan 0.000 0.552 69 F N 0.993 120.662 119.950 -0.469 0.000 2.091 69 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 69 F C 2.654 178.339 175.800 -0.191 0.000 1.103 69 F CA 1.050 58.675 58.000 -0.625 0.000 1.228 69 F CB -1.146 37.474 39.000 -0.633 0.000 0.984 69 F HN 0.076 nan 8.300 nan 0.000 0.477 70 R N 0.037 120.535 120.500 -0.003 0.000 2.094 70 R HA -0.193 4.147 4.340 0.000 0.000 0.239 70 R C 2.170 178.477 176.300 0.011 0.000 1.137 70 R CA 2.358 58.441 56.100 -0.029 0.000 0.943 70 R CB -0.702 29.488 30.300 -0.182 0.000 0.850 70 R HN 0.238 nan 8.270 nan 0.000 0.433 71 T N 0.468 115.006 114.554 -0.028 0.000 2.720 71 T HA -0.167 4.183 4.350 0.000 0.000 0.268 71 T C 1.735 176.475 174.700 0.066 0.000 1.037 71 T CA 1.505 63.604 62.100 -0.002 0.000 1.144 71 T CB -0.272 68.576 68.868 -0.033 0.000 0.864 71 T HN 0.486 nan 8.240 nan 0.000 0.444 72 A N 1.058 123.969 122.820 0.150 0.000 1.898 72 A HA 0.013 4.334 4.320 0.000 0.000 0.216 72 A C 2.174 179.961 177.584 0.338 0.000 1.181 72 A CA 1.066 53.256 52.037 0.255 0.000 0.620 72 A CB -0.748 18.590 19.000 0.564 0.000 0.819 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 L N 0.119 121.581 121.223 0.399 0.000 1.971 73 L HA -0.195 4.146 4.340 0.000 0.000 0.215 73 L C 2.458 179.523 176.870 0.325 0.000 1.072 73 L CA 1.769 56.867 54.840 0.430 0.000 0.758 73 L CB -0.903 41.307 42.059 0.253 0.000 0.889 73 L HN 0.425 nan 8.230 nan 0.000 0.433 74 I N -1.603 119.070 120.570 0.172 0.000 2.248 74 I HA -0.428 3.743 4.170 0.000 0.000 0.248 74 I C 2.797 178.950 176.117 0.059 0.000 1.107 74 I CA 1.350 62.709 61.300 0.098 0.000 1.373 74 I CB -0.478 37.549 38.000 0.045 0.000 1.055 74 I HN 0.480 nan 8.210 nan 0.000 0.418 75 C N 0.794 120.109 119.300 0.025 0.000 2.473 75 C HA -0.191 4.269 4.460 0.000 0.000 0.279 75 C C 2.940 177.884 174.990 -0.077 0.000 1.250 75 C CA 1.051 60.029 59.018 -0.067 0.000 1.713 75 C CB -1.153 26.491 27.740 -0.159 0.000 2.066 75 C HN 0.470 nan 8.230 nan 0.000 0.474 76 H N 0.500 119.589 119.070 0.032 0.000 2.319 76 H HA -0.147 4.410 4.556 0.001 0.000 0.299 76 H C 2.322 177.538 175.328 -0.186 0.000 1.092 76 H CA 2.044 58.055 56.048 -0.063 0.000 1.302 76 H CB -1.083 28.674 29.762 -0.008 0.000 1.373 76 H HN 0.588 nan 8.280 nan 0.000 0.497 77 L N 0.587 121.803 121.223 -0.012 0.000 1.978 77 L HA -0.256 4.084 4.340 0.000 0.000 0.218 77 L C 2.632 179.456 176.870 -0.076 0.000 1.075 77 L CA 1.982 56.760 54.840 -0.104 0.000 0.767 77 L CB -0.558 41.544 42.059 0.072 0.000 0.890 77 L HN 0.238 nan 8.230 nan 0.000 0.434 78 A N -0.953 121.849 122.820 -0.030 0.000 1.972 78 A HA -0.199 4.121 4.320 0.000 0.000 0.219 78 A C 2.179 179.735 177.584 -0.046 0.000 1.169 78 A CA 2.235 54.253 52.037 -0.031 0.000 0.635 78 A CB -1.075 17.912 19.000 -0.020 0.000 0.810 78 A HN 0.606 nan 8.150 nan 0.000 0.446 79 T N 0.108 114.630 114.554 -0.052 0.000 2.788 79 T HA -0.139 4.211 4.350 0.000 0.000 0.268 79 T C 1.936 176.596 174.700 -0.066 0.000 1.044 79 T CA 1.757 63.826 62.100 -0.051 0.000 1.139 79 T CB -0.301 68.545 68.868 -0.037 0.000 0.867 79 T HN 0.481 nan 8.240 nan 0.000 0.454 80 M N 0.962 120.501 119.600 -0.102 0.000 2.077 80 M HA 0.009 4.489 4.480 0.000 0.000 0.261 80 M C 2.938 179.187 176.300 -0.085 0.000 1.070 80 M CA 1.524 56.752 55.300 -0.119 0.000 1.125 80 M CB -0.578 31.900 32.600 -0.204 0.000 1.339 80 M HN 0.292 nan 8.290 nan 0.000 0.409 81 A N 0.510 123.285 122.820 -0.076 0.000 1.917 81 A HA -0.230 4.090 4.320 0.000 0.000 0.219 81 A C 1.934 179.493 177.584 -0.042 0.000 1.182 81 A CA 2.110 54.116 52.037 -0.050 0.000 0.633 81 A CB -0.845 18.133 19.000 -0.037 0.000 0.819 81 A HN 0.564 nan 8.150 nan 0.000 0.448 82 E N -1.320 118.855 120.200 -0.042 0.000 2.106 82 E HA -0.205 4.145 4.350 0.000 0.000 0.192 82 E C 2.315 178.892 176.600 -0.039 0.000 0.984 82 E CA 1.106 57.484 56.400 -0.036 0.000 0.806 82 E CB -0.099 29.581 29.700 -0.034 0.000 0.750 82 E HN 0.446 nan 8.360 nan 0.000 0.458 83 R N 1.200 121.673 120.500 -0.045 0.000 2.081 83 R HA -0.095 4.245 4.340 0.000 0.000 0.235 83 R C 1.935 178.210 176.300 -0.042 0.000 1.131 83 R CA 1.722 57.795 56.100 -0.044 0.000 0.960 83 R CB -0.816 29.454 30.300 -0.050 0.000 0.856 83 R HN 0.151 nan 8.270 nan 0.000 0.436 84 A N -0.268 122.527 122.820 -0.043 0.000 1.865 84 A HA -0.128 4.193 4.320 0.000 0.000 0.217 84 A C 2.352 179.916 177.584 -0.033 0.000 1.191 84 A CA 1.991 54.006 52.037 -0.037 0.000 0.623 84 A CB -0.933 18.046 19.000 -0.035 0.000 0.826 84 A HN 0.175 nan 8.150 nan 0.000 0.444 85 V N 0.040 119.936 119.914 -0.031 0.000 2.490 85 V HA -0.314 3.806 4.120 0.000 0.000 0.250 85 V C 2.557 178.629 176.094 -0.036 0.000 1.061 85 V CA 2.225 64.507 62.300 -0.029 0.000 1.064 85 V CB -0.982 30.826 31.823 -0.025 0.000 0.670 85 V HN 0.647 nan 8.190 nan 0.000 0.461 86 Q N -0.496 119.280 119.800 -0.040 0.000 2.224 86 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 86 Q C 1.979 177.945 176.000 -0.056 0.000 0.970 86 Q CA 1.087 56.861 55.803 -0.048 0.000 0.865 86 Q CB -0.103 28.608 28.738 -0.045 0.000 0.922 86 Q HN 0.544 nan 8.270 nan 0.000 0.445 87 L N -0.965 120.230 121.223 -0.047 0.000 2.591 87 L HA 0.138 4.479 4.340 0.000 0.000 0.228 87 L C 1.050 177.894 176.870 -0.043 0.000 1.133 87 L CA 0.467 55.279 54.840 -0.046 0.000 0.880 87 L CB 0.085 42.121 42.059 -0.037 0.000 1.033 87 L HN 0.448 nan 8.230 nan 0.000 0.450 88 G N -0.664 108.110 108.800 -0.042 0.000 2.179 88 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 88 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 88 G C 0.572 175.463 174.900 -0.016 0.000 0.990 88 G CA -0.229 44.853 45.100 -0.031 0.000 0.646 88 G HN 0.484 nan 8.290 nan 0.000 0.517 89 G N -1.090 107.699 108.800 -0.019 0.000 2.508 89 G HA2 0.606 4.566 3.960 0.000 0.000 0.278 89 G HA3 0.606 4.566 3.960 0.000 0.000 0.278 89 G C -0.430 174.464 174.900 -0.010 0.000 1.389 89 G CA 0.181 45.274 45.100 -0.013 0.000 1.050 89 G HN 1.034 nan 8.290 nan 0.000 0.522 90 V N 0.267 120.176 119.914 -0.008 0.000 2.525 90 V HA 0.585 4.706 4.120 0.000 0.000 0.299 90 V C 0.402 176.491 176.094 -0.008 0.000 1.034 90 V CA -0.786 61.510 62.300 -0.006 0.000 0.863 90 V CB 1.151 32.973 31.823 -0.001 0.000 0.999 90 V HN 1.062 nan 8.190 nan 0.000 0.423 91 A N 6.544 129.358 122.820 -0.010 0.000 2.454 91 A HA 0.695 5.015 4.320 0.000 0.000 0.260 91 A C -0.416 177.166 177.584 -0.004 0.000 1.106 91 A CA -0.023 52.007 52.037 -0.011 0.000 0.780 91 A CB 0.005 18.996 19.000 -0.014 0.000 1.044 91 A HN 0.811 nan 8.150 nan 0.000 0.498 92 L N 3.069 124.291 121.223 -0.002 0.000 2.294 92 L HA 0.612 4.952 4.340 0.000 0.000 0.283 92 L C 0.916 177.792 176.870 0.009 0.000 1.015 92 L CA -0.123 54.720 54.840 0.005 0.000 0.831 92 L CB 1.766 43.829 42.059 0.006 0.000 1.217 92 L HN 0.864 nan 8.230 nan 0.000 0.420 93 G N 0.721 109.529 108.800 0.013 0.000 4.908 93 G HA2 0.112 4.072 3.960 0.000 0.000 0.267 93 G HA3 0.112 4.072 3.960 0.000 0.000 0.267 93 G C 0.225 175.139 174.900 0.022 0.000 0.958 93 G CA -0.053 45.058 45.100 0.019 0.000 0.743 93 G HN 0.512 nan 8.290 nan 0.000 0.410 94 T N -2.475 112.091 114.554 0.021 0.000 2.882 94 T HA 0.368 4.719 4.350 0.000 0.000 0.287 94 T C 1.664 176.381 174.700 0.027 0.000 1.014 94 T CA 0.503 62.616 62.100 0.023 0.000 1.049 94 T CB 1.562 70.442 68.868 0.020 0.000 1.001 94 T HN -0.109 nan 8.240 nan 0.000 0.525 95 T N 1.764 116.336 114.554 0.030 0.000 2.635 95 T HA -0.205 4.145 4.350 0.000 0.000 0.267 95 T C 2.304 177.023 174.700 0.032 0.000 1.040 95 T CA 1.830 63.950 62.100 0.034 0.000 1.156 95 T CB -0.398 68.492 68.868 0.036 0.000 0.863 95 T HN 0.792 nan 8.240 nan 0.000 0.430 96 Q N 1.214 121.030 119.800 0.028 0.000 2.077 96 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 96 Q C 2.508 178.523 176.000 0.025 0.000 0.989 96 Q CA 1.351 57.170 55.803 0.025 0.000 0.853 96 Q CB -1.518 27.233 28.738 0.022 0.000 0.907 96 Q HN 0.455 nan 8.270 nan 0.000 0.418 97 V N 1.786 121.714 119.914 0.023 0.000 2.332 97 V HA -0.236 3.885 4.120 0.000 0.000 0.248 97 V C 2.571 178.680 176.094 0.025 0.000 1.055 97 V CA 1.445 63.758 62.300 0.022 0.000 1.038 97 V CB -0.555 31.279 31.823 0.019 0.000 0.651 97 V HN 0.243 nan 8.190 nan 0.000 0.450 98 I N 0.690 121.278 120.570 0.029 0.000 2.142 98 I HA -0.222 3.948 4.170 0.000 0.000 0.240 98 I C 2.477 178.615 176.117 0.034 0.000 1.078 98 I CA 1.739 63.059 61.300 0.033 0.000 1.343 98 I CB -1.669 36.353 38.000 0.037 0.000 1.046 98 I HN 0.453 nan 8.210 nan 0.000 0.405 99 N N 1.419 120.140 118.700 0.035 0.000 2.104 99 N HA -0.194 4.547 4.740 0.000 0.000 0.190 99 N C 1.837 177.365 175.510 0.031 0.000 1.024 99 N CA 2.209 55.281 53.050 0.036 0.000 0.853 99 N CB 0.077 38.585 38.487 0.036 0.000 1.008 99 N HN 0.437 nan 8.380 nan 0.000 0.424 100 S N -1.002 114.714 115.700 0.027 0.000 2.562 100 S HA 0.125 4.595 4.470 0.000 0.000 0.221 100 S C 1.135 175.748 174.600 0.022 0.000 0.975 100 S CA 0.315 58.529 58.200 0.024 0.000 0.918 100 S CB 0.169 63.381 63.200 0.021 0.000 0.772 100 S HN 0.329 nan 8.310 nan 0.000 0.531 101 K N 0.573 120.988 120.400 0.024 0.000 2.517 101 K HA 0.180 4.500 4.320 0.000 0.000 0.210 101 K C 0.025 176.640 176.600 0.026 0.000 1.166 101 K CA -0.009 56.292 56.287 0.023 0.000 1.030 101 K CB 1.038 33.551 32.500 0.021 0.000 0.974 101 K HN 0.224 nan 8.250 nan 0.000 0.585 102 T N 3.588 118.159 114.554 0.029 0.000 2.769 102 T HA 0.108 4.458 4.350 0.000 0.000 0.293 102 T C -1.689 173.027 174.700 0.027 0.000 0.931 102 T CA -1.512 60.606 62.100 0.030 0.000 1.139 102 T CB 0.624 69.513 68.868 0.034 0.000 0.881 102 T HN 0.016 nan 8.240 nan 0.000 0.532 103 P HA 0.159 nan 4.420 nan 0.000 0.256 103 P C -0.387 176.925 177.300 0.020 0.000 1.335 103 P CA 0.117 63.228 63.100 0.020 0.000 0.808 103 P CB -0.000 31.709 31.700 0.016 0.000 1.305 104 L N -0.096 121.143 121.223 0.026 0.000 2.322 104 L HA 0.396 4.737 4.340 0.000 0.000 0.281 104 L C 0.916 177.818 176.870 0.054 0.000 1.014 104 L CA -1.197 53.665 54.840 0.037 0.000 0.815 104 L CB 1.941 44.019 42.059 0.032 0.000 1.247 104 L HN -0.152 nan 8.230 nan 0.000 0.421 105 K N 1.592 122.027 120.400 0.058 0.000 2.402 105 K HA 0.007 4.327 4.320 0.000 0.000 0.265 105 K C 0.214 176.864 176.600 0.084 0.000 0.978 105 K CA -0.040 56.281 56.287 0.057 0.000 0.913 105 K CB 0.750 33.277 32.500 0.045 0.000 0.954 105 K HN 0.584 nan 8.250 nan 0.000 0.511 106 S N 1.477 117.221 115.700 0.074 0.000 2.565 106 S HA 0.056 4.526 4.470 0.000 0.000 0.276 106 S C -0.920 173.756 174.600 0.126 0.000 1.326 106 S CA -0.555 57.707 58.200 0.104 0.000 1.045 106 S CB 0.190 63.437 63.200 0.079 0.000 0.918 106 S HN 0.452 nan 8.310 nan 0.000 0.505 107 Y N 4.996 125.337 120.300 0.069 0.000 2.319 107 Y HA 0.346 4.896 4.550 0.001 0.000 0.328 107 Y C -2.035 173.918 175.900 0.089 0.000 1.133 107 Y CA -1.824 56.329 58.100 0.087 0.000 1.265 107 Y CB 0.616 39.143 38.460 0.111 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.060 nan 4.420 nan 0.000 0.256 108 P C -0.473 176.848 177.300 0.035 0.000 1.189 108 P CA 0.424 63.410 63.100 -0.190 0.000 0.808 108 P CB 0.223 31.708 31.700 -0.358 0.000 0.793 109 L N 3.000 124.291 121.223 0.114 0.000 2.660 109 L HA 0.062 4.402 4.340 0.000 0.000 0.238 109 L C 1.080 178.051 176.870 0.168 0.000 1.161 109 L CA 1.154 56.106 54.840 0.188 0.000 0.937 109 L CB -0.935 41.216 42.059 0.154 0.000 1.122 109 L HN 0.349 nan 8.230 nan 0.000 0.435 110 D N -1.255 119.219 120.400 0.123 0.000 2.602 110 D HA 0.090 4.731 4.640 0.000 0.000 0.265 110 D C 0.271 176.643 176.300 0.119 0.000 1.454 110 D CA -0.198 53.876 54.000 0.123 0.000 0.795 110 D CB -0.387 40.440 40.800 0.045 0.000 1.140 110 D HN 0.265 nan 8.370 nan 0.000 0.486 111 I N -1.924 118.710 120.570 0.107 0.000 2.664 111 I HA 0.574 4.744 4.170 0.000 0.000 0.308 111 I C 0.307 176.611 176.117 0.313 0.000 0.984 111 I CA -0.823 60.485 61.300 0.013 0.000 1.213 111 I CB 1.299 39.112 38.000 -0.311 0.000 1.379 111 I HN -0.248 nan 8.210 nan 0.000 0.501 112 H N 0.828 119.877 119.070 -0.036 0.000 2.809 112 H HA 0.155 4.712 4.556 0.001 0.000 0.150 112 H C 0.321 175.773 175.328 0.207 0.000 1.073 112 H CA 0.026 56.167 56.048 0.154 0.000 1.099 112 H CB -0.429 29.384 29.762 0.085 0.000 1.078 112 H HN 0.684 nan 8.280 nan 0.000 0.337 113 N N 2.390 121.236 118.700 0.244 0.000 2.073 113 N HA -0.129 4.611 4.740 0.000 0.000 0.276 113 N C 1.337 176.984 175.510 0.229 0.000 1.253 113 N CA 0.570 53.726 53.050 0.176 0.000 0.815 113 N CB 0.800 39.346 38.487 0.099 0.000 1.051 113 N HN 0.087 nan 8.380 nan 0.000 0.477 114 V N 3.582 123.623 119.914 0.211 0.000 2.231 114 V HA -0.305 3.815 4.120 0.000 0.000 0.250 114 V C 2.510 178.713 176.094 0.181 0.000 1.058 114 V CA 1.892 64.320 62.300 0.215 0.000 1.022 114 V CB -0.635 31.280 31.823 0.153 0.000 0.640 114 V HN 0.688 nan 8.190 nan 0.000 0.445 115 Q N -0.292 119.579 119.800 0.117 0.000 2.152 115 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 115 Q C 2.023 178.076 176.000 0.089 0.000 0.985 115 Q CA 1.911 57.766 55.803 0.087 0.000 0.863 115 Q CB -0.716 28.056 28.738 0.058 0.000 0.904 115 Q HN 0.683 nan 8.270 nan 0.000 0.422 116 D N -0.147 120.298 120.400 0.075 0.000 2.087 116 D HA -0.155 4.485 4.640 0.000 0.000 0.192 116 D C 1.928 178.258 176.300 0.049 0.000 0.993 116 D CA 1.124 55.133 54.000 0.014 0.000 0.828 116 D CB -0.451 40.312 40.800 -0.061 0.000 0.968 116 D HN 0.375 nan 8.370 nan 0.000 0.448 117 H N -0.088 119.065 119.070 0.138 0.000 2.319 117 H HA -0.095 4.461 4.556 0.001 0.000 0.299 117 H C 2.317 177.757 175.328 0.186 0.000 1.092 117 H CA 0.723 56.906 56.048 0.225 0.000 1.302 117 H CB -0.415 29.486 29.762 0.232 0.000 1.373 117 H HN 0.074 nan 8.280 nan 0.000 0.497 118 L N 1.279 122.649 121.223 0.246 0.000 1.997 118 L HA -0.224 4.116 4.340 0.000 0.000 0.216 118 L C 2.501 179.452 176.870 0.136 0.000 1.074 118 L CA 1.721 56.650 54.840 0.147 0.000 0.763 118 L CB -0.572 41.543 42.059 0.094 0.000 0.890 118 L HN 0.146 nan 8.230 nan 0.000 0.434 119 K N -0.999 119.471 120.400 0.117 0.000 2.032 119 K HA -0.184 4.136 4.320 0.000 0.000 0.209 119 K C 2.043 178.712 176.600 0.116 0.000 1.048 119 K CA 1.359 57.701 56.287 0.092 0.000 0.927 119 K CB -0.176 32.359 32.500 0.057 0.000 0.712 119 K HN 0.263 nan 8.250 nan 0.000 0.441 120 E N 0.964 121.246 120.200 0.137 0.000 2.051 120 E HA -0.176 4.175 4.350 0.000 0.000 0.192 120 E C 2.173 178.964 176.600 0.318 0.000 0.991 120 E CA 1.111 57.611 56.400 0.167 0.000 0.799 120 E CB -0.276 29.460 29.700 0.061 0.000 0.748 120 E HN 0.293 nan 8.360 nan 0.000 0.449 121 L N 0.587 122.034 121.223 0.373 0.000 2.017 121 L HA -0.178 4.162 4.340 0.000 0.000 0.208 121 L C 2.633 179.673 176.870 0.283 0.000 1.073 121 L CA 1.204 56.252 54.840 0.345 0.000 0.745 121 L CB -0.671 41.506 42.059 0.197 0.000 0.894 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N 0.168 123.087 122.820 0.165 0.000 1.903 122 A HA -0.310 4.011 4.320 0.000 0.000 0.219 122 A C 1.918 179.602 177.584 0.166 0.000 1.191 122 A CA 2.429 54.545 52.037 0.133 0.000 0.638 122 A CB -0.716 18.343 19.000 0.098 0.000 0.823 122 A HN 0.420 nan 8.150 nan 0.000 0.451 123 D N -0.565 119.927 120.400 0.153 0.000 2.078 123 D HA -0.144 4.496 4.640 0.000 0.000 0.193 123 D C 2.279 178.658 176.300 0.132 0.000 0.990 123 D CA 1.442 55.515 54.000 0.122 0.000 0.827 123 D CB -0.428 40.431 40.800 0.098 0.000 0.975 123 D HN 0.428 nan 8.370 nan 0.000 0.451 124 R N 0.084 120.686 120.500 0.170 0.000 2.091 124 R HA -0.172 4.168 4.340 0.000 0.000 0.238 124 R C 2.426 178.761 176.300 0.058 0.000 1.136 124 R CA 0.889 57.060 56.100 0.118 0.000 0.959 124 R CB -1.182 29.210 30.300 0.154 0.000 0.856 124 R HN 0.354 nan 8.270 nan 0.000 0.437 125 Y N 1.497 121.800 120.300 0.005 0.000 2.145 125 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 125 Y C 2.780 178.650 175.900 -0.050 0.000 1.145 125 Y CA 1.416 59.490 58.100 -0.043 0.000 1.148 125 Y CB -0.691 37.758 38.460 -0.018 0.000 0.981 125 Y HN 0.156 nan 8.280 nan 0.000 0.507 126 A N -0.126 122.779 122.820 0.142 0.000 1.917 126 A HA -0.223 4.097 4.320 0.000 0.000 0.219 126 A C 2.145 179.741 177.584 0.020 0.000 1.182 126 A CA 2.050 54.130 52.037 0.071 0.000 0.633 126 A CB -1.059 17.986 19.000 0.075 0.000 0.819 126 A HN 0.377 nan 8.150 nan 0.000 0.448 127 I N -0.353 120.224 120.570 0.013 0.000 2.127 127 I HA -0.217 3.953 4.170 0.000 0.000 0.241 127 I C 2.483 178.574 176.117 -0.044 0.000 1.075 127 I CA 1.414 62.709 61.300 -0.009 0.000 1.334 127 I CB -0.553 37.444 38.000 -0.005 0.000 1.040 127 I HN 0.155 nan 8.210 nan 0.000 0.405 128 V N 0.586 120.437 119.914 -0.105 0.000 2.358 128 V HA -0.273 3.847 4.120 0.000 0.000 0.246 128 V C 2.640 178.650 176.094 -0.141 0.000 1.047 128 V CA 1.750 63.946 62.300 -0.173 0.000 1.035 128 V CB -1.477 30.105 31.823 -0.401 0.000 0.658 128 V HN 0.498 nan 8.190 nan 0.000 0.452 129 A N 0.931 123.673 122.820 -0.129 0.000 1.865 129 A HA -0.259 4.061 4.320 0.000 0.000 0.217 129 A C 2.098 179.651 177.584 -0.052 0.000 1.191 129 A CA 2.274 54.256 52.037 -0.092 0.000 0.623 129 A CB -0.768 18.203 19.000 -0.048 0.000 0.826 129 A HN 0.599 nan 8.150 nan 0.000 0.444 130 N N 0.148 118.830 118.700 -0.031 0.000 2.120 130 N HA -0.151 4.589 4.740 0.000 0.000 0.188 130 N C 1.513 177.014 175.510 -0.016 0.000 1.024 130 N CA 1.531 54.569 53.050 -0.019 0.000 0.852 130 N CB -0.534 37.949 38.487 -0.008 0.000 1.003 130 N HN 0.603 nan 8.380 nan 0.000 0.424 131 D N 1.025 121.418 120.400 -0.013 0.000 2.078 131 D HA -0.103 4.537 4.640 0.000 0.000 0.193 131 D C 1.931 178.237 176.300 0.009 0.000 0.990 131 D CA 0.631 54.631 54.000 0.000 0.000 0.827 131 D CB -0.386 40.418 40.800 0.006 0.000 0.975 131 D HN -0.007 nan 8.370 nan 0.000 0.451 132 V N 0.661 120.590 119.914 0.025 0.000 2.490 132 V HA -0.195 3.925 4.120 0.000 0.000 0.250 132 V C 2.652 178.745 176.094 -0.002 0.000 1.061 132 V CA 2.300 64.626 62.300 0.042 0.000 1.064 132 V CB -0.480 31.421 31.823 0.130 0.000 0.670 132 V HN 0.184 nan 8.190 nan 0.000 0.461 133 R N -0.236 120.253 120.500 -0.019 0.000 2.096 133 R HA -0.170 4.170 4.340 0.000 0.000 0.235 133 R C 2.345 178.629 176.300 -0.026 0.000 1.127 133 R CA 1.935 58.015 56.100 -0.032 0.000 0.968 133 R CB -0.191 30.086 30.300 -0.038 0.000 0.861 133 R HN 0.511 nan 8.270 nan 0.000 0.440 134 K N -0.346 120.043 120.400 -0.018 0.000 2.062 134 K HA 0.017 4.337 4.320 0.000 0.000 0.205 134 K C 2.081 178.672 176.600 -0.015 0.000 1.051 134 K CA 1.052 57.330 56.287 -0.015 0.000 0.941 134 K CB -0.106 32.388 32.500 -0.010 0.000 0.719 134 K HN 0.193 nan 8.250 nan 0.000 0.440 135 A N 1.729 124.542 122.820 -0.012 0.000 2.032 135 A HA -0.198 4.122 4.320 0.000 0.000 0.221 135 A C 2.054 179.624 177.584 -0.023 0.000 1.165 135 A CA 1.384 53.413 52.037 -0.014 0.000 0.645 135 A CB -0.838 18.155 19.000 -0.011 0.000 0.807 135 A HN 0.223 nan 8.150 nan 0.000 0.453 136 I N -0.523 120.031 120.570 -0.027 0.000 2.208 136 I HA -0.262 3.908 4.170 0.000 0.000 0.245 136 I C 2.678 178.779 176.117 -0.027 0.000 1.097 136 I CA 1.312 62.594 61.300 -0.031 0.000 1.363 136 I CB -0.718 37.261 38.000 -0.035 0.000 1.051 136 I HN 0.406 nan 8.210 nan 0.000 0.413 137 G N 1.163 109.949 108.800 -0.023 0.000 2.404 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 137 G C 1.385 176.275 174.900 -0.018 0.000 1.174 137 G CA 0.717 45.805 45.100 -0.020 0.000 0.780 137 G HN 0.636 nan 8.290 nan 0.000 0.537 138 E N 0.578 120.768 120.200 -0.016 0.000 2.516 138 E HA 0.342 4.692 4.350 0.000 0.000 0.199 138 E C 0.938 177.528 176.600 -0.017 0.000 1.069 138 E CA 0.183 56.574 56.400 -0.015 0.000 0.876 138 E CB 0.001 29.693 29.700 -0.012 0.000 0.843 138 E HN 0.273 nan 8.360 nan 0.000 0.530 139 A N 1.440 124.248 122.820 -0.020 0.000 2.279 139 A HA 0.251 4.572 4.320 0.000 0.000 0.306 139 A C 0.366 177.938 177.584 -0.021 0.000 1.300 139 A CA -0.685 51.338 52.037 -0.023 0.000 0.925 139 A CB 0.782 19.765 19.000 -0.029 0.000 1.152 139 A HN -0.011 nan 8.150 nan 0.000 0.544 140 K N 1.083 121.471 120.400 -0.019 0.000 2.186 140 K HA -0.000 4.320 4.320 0.000 0.000 0.202 140 K C 0.352 176.941 176.600 -0.019 0.000 1.052 140 K CA 0.818 57.094 56.287 -0.017 0.000 0.965 140 K CB 0.029 32.521 32.500 -0.015 0.000 0.746 140 K HN 0.787 nan 8.250 nan 0.000 0.457 141 D N 1.125 121.513 120.400 -0.021 0.000 2.358 141 D HA -0.030 4.610 4.640 0.000 0.000 0.258 141 D C 0.301 176.587 176.300 -0.024 0.000 1.223 141 D CA 0.147 54.133 54.000 -0.022 0.000 0.886 141 D CB 0.568 41.353 40.800 -0.025 0.000 1.120 141 D HN 0.006 nan 8.370 nan 0.000 0.482 142 D N 3.379 123.766 120.400 -0.021 0.000 2.126 142 D HA -0.208 4.432 4.640 0.000 0.000 0.190 142 D C 1.031 177.317 176.300 -0.024 0.000 1.001 142 D CA 1.242 55.229 54.000 -0.021 0.000 0.841 142 D CB 0.101 40.890 40.800 -0.019 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.074 120.460 120.400 -0.024 0.000 2.116 143 D HA -0.112 4.528 4.640 0.000 0.000 0.193 143 D C 2.076 178.357 176.300 -0.030 0.000 0.998 143 D CA 1.305 55.290 54.000 -0.026 0.000 0.836 143 D CB -0.668 40.116 40.800 -0.027 0.000 0.951 143 D HN 0.183 nan 8.370 nan 0.000 0.449 144 T N 0.475 115.009 114.554 -0.033 0.000 2.833 144 T HA -0.072 4.278 4.350 0.000 0.000 0.269 144 T C 1.943 176.618 174.700 -0.042 0.000 1.054 144 T CA 1.249 63.325 62.100 -0.041 0.000 1.135 144 T CB -0.182 68.661 68.868 -0.040 0.000 0.869 144 T HN 0.208 nan 8.240 nan 0.000 0.466 145 A N 1.562 124.361 122.820 -0.035 0.000 1.898 145 A HA -0.101 4.219 4.320 0.000 0.000 0.216 145 A C 2.074 179.636 177.584 -0.037 0.000 1.181 145 A CA 1.899 53.915 52.037 -0.035 0.000 0.620 145 A CB -0.801 18.181 19.000 -0.029 0.000 0.819 145 A HN 0.510 nan 8.150 nan 0.000 0.442 146 D N -0.119 120.262 120.400 -0.031 0.000 2.104 146 D HA -0.149 4.492 4.640 0.000 0.000 0.194 146 D C 1.750 178.033 176.300 -0.028 0.000 0.994 146 D CA 1.531 55.515 54.000 -0.027 0.000 0.830 146 D CB -0.211 40.577 40.800 -0.021 0.000 0.959 146 D HN 0.468 nan 8.370 nan 0.000 0.452 147 I N 0.092 120.643 120.570 -0.031 0.000 2.151 147 I HA -0.290 3.880 4.170 0.000 0.000 0.243 147 I C 2.280 178.365 176.117 -0.054 0.000 1.080 147 I CA 0.911 62.193 61.300 -0.030 0.000 1.339 147 I CB -0.299 37.673 38.000 -0.047 0.000 1.039 147 I HN 0.184 nan 8.210 nan 0.000 0.409 148 L N -0.223 120.957 121.223 -0.072 0.000 2.141 148 L HA -0.164 4.177 4.340 0.000 0.000 0.209 148 L C 2.577 179.395 176.870 -0.086 0.000 1.094 148 L CA 1.306 56.092 54.840 -0.091 0.000 0.763 148 L CB -0.942 41.074 42.059 -0.072 0.000 0.908 148 L HN 0.248 nan 8.230 nan 0.000 0.437 149 T N 0.032 114.546 114.554 -0.066 0.000 2.746 149 T HA -0.151 4.199 4.350 0.000 0.000 0.267 149 T C 2.083 176.735 174.700 -0.080 0.000 1.039 149 T CA 1.305 63.366 62.100 -0.065 0.000 1.142 149 T CB -0.228 68.612 68.868 -0.046 0.000 0.866 149 T HN 0.437 nan 8.240 nan 0.000 0.444 150 A N 1.585 124.371 122.820 -0.056 0.000 1.877 150 A HA 0.155 4.476 4.320 0.000 0.000 0.216 150 A C 2.670 180.159 177.584 -0.158 0.000 1.186 150 A CA 1.867 53.891 52.037 -0.022 0.000 0.620 150 A CB -1.201 17.845 19.000 0.077 0.000 0.822 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.757 121.870 122.820 -0.323 0.000 1.877 151 A HA -0.130 4.190 4.320 0.000 0.000 0.216 151 A C 2.512 179.851 177.584 -0.410 0.000 1.186 151 A CA 2.318 53.899 52.037 -0.760 0.000 0.620 151 A CB -1.117 17.613 19.000 -0.449 0.000 0.822 151 A HN 0.621 nan 8.150 nan 0.000 0.443 152 S N -0.708 114.865 115.700 -0.212 0.000 2.359 152 S HA -0.260 4.211 4.470 0.000 0.000 0.224 152 S C 2.189 176.661 174.600 -0.215 0.000 1.035 152 S CA 1.872 59.974 58.200 -0.163 0.000 1.018 152 S CB -0.386 62.752 63.200 -0.104 0.000 0.876 152 S HN 0.560 nan 8.310 nan 0.000 0.448 153 R N 0.598 120.982 120.500 -0.195 0.000 2.133 153 R HA -0.124 4.217 4.340 0.000 0.000 0.247 153 R C 1.789 177.922 176.300 -0.278 0.000 1.151 153 R CA 2.154 58.146 56.100 -0.181 0.000 0.971 153 R CB -0.372 29.857 30.300 -0.119 0.000 0.866 153 R HN 0.418 nan 8.270 nan 0.000 0.447 154 D N -0.649 119.510 120.400 -0.402 0.000 2.120 154 D HA -0.087 4.554 4.640 0.000 0.000 0.202 154 D C 1.750 177.332 176.300 -1.197 0.000 0.972 154 D CA 0.626 54.170 54.000 -0.760 0.000 0.837 154 D CB -0.052 40.380 40.800 -0.614 0.000 0.989 154 D HN 0.095 nan 8.370 nan 0.000 0.469 155 L N 1.236 122.007 121.223 -0.755 0.000 2.042 155 L HA -0.183 4.157 4.340 0.000 0.000 0.210 155 L C 1.660 178.346 176.870 -0.306 0.000 1.076 155 L CA 1.706 56.245 54.840 -0.503 0.000 0.749 155 L CB -0.947 40.929 42.059 -0.305 0.000 0.893 155 L HN 0.026 nan 8.230 nan 0.000 0.432 156 D N -0.555 119.692 120.400 -0.256 0.000 2.144 156 D HA -0.194 4.446 4.640 0.000 0.000 0.199 156 D C 2.197 178.453 176.300 -0.074 0.000 0.984 156 D CA 1.000 54.923 54.000 -0.127 0.000 0.834 156 D CB 0.046 40.774 40.800 -0.120 0.000 0.955 156 D HN 0.262 nan 8.370 nan 0.000 0.465 157 K N -0.054 120.237 120.400 -0.181 0.000 2.025 157 K HA -0.095 4.226 4.320 0.000 0.000 0.207 157 K C 2.177 178.734 176.600 -0.071 0.000 1.049 157 K CA 0.833 57.083 56.287 -0.062 0.000 0.933 157 K CB -0.243 32.151 32.500 -0.176 0.000 0.714 157 K HN 0.167 nan 8.250 nan 0.000 0.438 158 F N 0.804 120.507 119.950 -0.412 0.000 2.102 158 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 158 F C 2.381 177.939 175.800 -0.403 0.000 1.105 158 F CA 0.031 57.558 58.000 -0.789 0.000 1.239 158 F CB -0.343 38.009 39.000 -1.081 0.000 0.991 158 F HN 0.113 nan 8.300 nan 0.000 0.474 159 L N 0.602 121.840 121.223 0.024 0.000 1.990 159 L HA -0.267 4.073 4.340 0.000 0.000 0.213 159 L C 2.187 179.154 176.870 0.162 0.000 1.072 159 L CA 1.938 56.822 54.840 0.075 0.000 0.755 159 L CB -1.305 40.821 42.059 0.112 0.000 0.889 159 L HN 0.376 nan 8.230 nan 0.000 0.432 160 W N -0.309 121.006 121.300 0.025 0.000 2.318 160 W HA -0.289 4.371 4.660 -0.000 0.000 0.313 160 W C 2.243 178.923 176.519 0.268 0.000 1.221 160 W CA 1.770 59.177 57.345 0.104 0.000 1.266 160 W CB -0.847 28.651 29.460 0.064 0.000 1.150 160 W HN 0.201 nan 8.180 nan 0.000 0.496 161 F N 0.498 120.318 119.950 -0.217 0.000 2.146 161 F HA -0.154 4.373 4.527 0.000 0.000 0.298 161 F C 2.404 178.115 175.800 -0.148 0.000 1.096 161 F CA 1.323 59.121 58.000 -0.337 0.000 1.275 161 F CB -1.347 37.628 39.000 -0.041 0.000 1.008 161 F HN -0.115 nan 8.300 nan 0.000 0.480 162 I N -0.238 120.418 120.570 0.142 0.000 2.113 162 I HA -0.303 3.868 4.170 0.000 0.000 0.238 162 I C 2.310 178.447 176.117 0.033 0.000 1.070 162 I CA 1.536 62.867 61.300 0.051 0.000 1.332 162 I CB -0.647 37.322 38.000 -0.051 0.000 1.044 162 I HN 0.136 nan 8.210 nan 0.000 0.402 163 E N 0.785 121.024 120.200 0.064 0.000 2.058 163 E HA -0.201 4.149 4.350 0.000 0.000 0.194 163 E C 2.255 178.888 176.600 0.055 0.000 0.997 163 E CA 1.754 58.203 56.400 0.081 0.000 0.801 163 E CB -0.136 29.648 29.700 0.140 0.000 0.746 163 E HN 0.365 nan 8.360 nan 0.000 0.450 164 S N 0.975 116.687 115.700 0.020 0.000 2.465 164 S HA -0.092 4.378 4.470 0.000 0.000 0.241 164 S C 1.397 175.958 174.600 -0.065 0.000 1.000 164 S CA 0.599 58.781 58.200 -0.030 0.000 0.964 164 S CB -0.133 62.954 63.200 -0.189 0.000 0.763 164 S HN 0.252 nan 8.310 nan 0.000 0.512 165 N N 0.668 119.327 118.700 -0.068 0.000 2.373 165 N HA 0.187 4.927 4.740 0.000 0.000 0.181 165 N C 0.083 175.582 175.510 -0.019 0.000 1.082 165 N CA 0.209 53.219 53.050 -0.067 0.000 0.885 165 N CB 0.209 38.646 38.487 -0.085 0.000 0.977 165 N HN 0.400 nan 8.380 nan 0.000 0.462 166 I N 3.038 123.612 120.570 0.007 0.000 2.436 166 I HA -0.014 4.156 4.170 0.000 0.000 0.289 166 I C 0.987 177.118 176.117 0.023 0.000 1.083 166 I CA -0.220 61.095 61.300 0.025 0.000 1.372 166 I CB 0.436 38.460 38.000 0.040 0.000 1.408 166 I HN 0.094 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.411 56.400 0.019 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440