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 3iiu_1_M DATA FIRST_RESID 0 DATA SEQUENCE ADEIGDAAKK LGDASYAFAK EVDWNNGIFL QAPGKLQPLE ALKAIDKMIV DATA SEQUENCE MGAAADPKLL KAAAEAHHKA IGSVSGPNGV TSRADWDSVL AALGRVIASV DATA SEQUENCE PENMVMDVYD SVSKITDPKV PAYMKSLVNG ADAEKAYEGF LAFKDVVKKS DATA SEQUENCE Q 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.010 0.000 1.274 0 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 1 D N -0.271 120.123 120.400 -0.011 0.000 2.759 1 D HA 0.494 5.166 4.640 0.053 0.000 0.321 1 D C 0.221 176.508 176.300 -0.021 0.000 1.267 1 D CA -0.396 53.593 54.000 -0.018 0.000 0.933 1 D CB 0.259 41.045 40.800 -0.022 0.000 1.431 1 D HN 0.141 nan 8.370 nan 0.000 0.504 2 E N -0.174 120.004 120.200 -0.036 0.000 2.152 2 E HA 0.058 4.440 4.350 0.053 0.000 0.192 2 E C 1.918 178.486 176.600 -0.055 0.000 0.983 2 E CA 0.511 56.884 56.400 -0.046 0.000 0.818 2 E CB -0.141 29.521 29.700 -0.064 0.000 0.758 2 E HN 0.518 nan 8.360 nan 0.000 0.467 3 I N 0.619 121.146 120.570 -0.071 0.000 2.286 3 I HA -0.190 4.012 4.170 0.053 0.000 0.248 3 I C 2.361 178.513 176.117 0.058 0.000 1.115 3 I CA 1.225 62.481 61.300 -0.074 0.000 1.392 3 I CB -0.393 37.550 38.000 -0.095 0.000 1.065 3 I HN 0.110 nan 8.210 nan 0.000 0.418 4 G N 0.406 109.228 108.800 0.036 0.000 2.418 4 G HA2 -0.242 3.750 3.960 0.053 0.000 0.217 4 G HA3 -0.242 3.750 3.960 0.053 0.000 0.217 4 G C 1.244 176.174 174.900 0.050 0.000 1.158 4 G CA 0.873 46.000 45.100 0.046 0.000 0.771 4 G HN 0.273 nan 8.290 nan 0.000 0.545 5 D N 1.057 121.476 120.400 0.031 0.000 2.117 5 D HA -0.045 4.627 4.640 0.053 0.000 0.197 5 D C 2.789 179.127 176.300 0.064 0.000 0.987 5 D CA 1.283 55.302 54.000 0.031 0.000 0.829 5 D CB -0.465 40.341 40.800 0.010 0.000 0.961 5 D HN 0.311 nan 8.370 nan 0.000 0.460 6 A N 0.804 123.677 122.820 0.089 0.000 1.969 6 A HA 0.026 4.378 4.320 0.053 0.000 0.218 6 A C 2.275 180.054 177.584 0.324 0.000 1.169 6 A CA 1.846 53.987 52.037 0.173 0.000 0.635 6 A CB -0.559 18.494 19.000 0.088 0.000 0.810 6 A HN 0.223 nan 8.150 nan 0.000 0.445 7 A N -0.141 122.868 122.820 0.315 0.000 1.972 7 A HA -0.150 4.202 4.320 0.053 0.000 0.219 7 A C 2.152 179.751 177.584 0.024 0.000 1.169 7 A CA 1.861 53.967 52.037 0.114 0.000 0.635 7 A CB -0.365 18.674 19.000 0.065 0.000 0.810 7 A HN 0.401 nan 8.150 nan 0.000 0.446 8 K N 0.451 120.881 120.400 0.050 0.000 2.057 8 K HA -0.124 4.228 4.320 0.053 0.000 0.206 8 K C 1.785 178.418 176.600 0.056 0.000 1.050 8 K CA 1.650 57.959 56.287 0.037 0.000 0.935 8 K CB -0.257 32.259 32.500 0.027 0.000 0.715 8 K HN 0.524 nan 8.250 nan 0.000 0.439 9 K N 0.630 121.071 120.400 0.068 0.000 2.057 9 K HA -0.151 4.201 4.320 0.053 0.000 0.207 9 K C 2.125 178.775 176.600 0.084 0.000 1.049 9 K CA 1.073 57.403 56.287 0.073 0.000 0.931 9 K CB -0.211 32.332 32.500 0.072 0.000 0.714 9 K HN 0.046 nan 8.250 nan 0.000 0.440 10 L N 1.011 122.276 121.223 0.070 0.000 2.093 10 L HA -0.029 4.343 4.340 0.053 0.000 0.208 10 L C 2.107 179.053 176.870 0.126 0.000 1.085 10 L CA 1.882 56.743 54.840 0.035 0.000 0.755 10 L CB -1.024 40.910 42.059 -0.209 0.000 0.904 10 L HN 0.179 nan 8.230 nan 0.000 0.435 11 G N -1.052 107.830 108.800 0.138 0.000 2.418 11 G HA2 -0.277 3.715 3.960 0.053 0.000 0.217 11 G HA3 -0.277 3.715 3.960 0.053 0.000 0.217 11 G C 1.271 176.322 174.900 0.252 0.000 1.158 11 G CA 0.839 46.129 45.100 0.316 0.000 0.771 11 G HN 0.420 nan 8.290 nan 0.000 0.545 12 D N 0.973 121.463 120.400 0.150 0.000 2.149 12 D HA -0.051 4.621 4.640 0.053 0.000 0.198 12 D C 2.719 179.103 176.300 0.141 0.000 0.990 12 D CA 1.290 55.364 54.000 0.123 0.000 0.839 12 D CB -0.319 40.531 40.800 0.082 0.000 0.948 12 D HN 0.345 nan 8.370 nan 0.000 0.460 13 A N 0.156 123.064 122.820 0.146 0.000 2.072 13 A HA -0.014 4.338 4.320 0.053 0.000 0.216 13 A C 2.100 179.791 177.584 0.178 0.000 1.156 13 A CA 1.566 53.684 52.037 0.135 0.000 0.701 13 A CB 0.028 19.094 19.000 0.110 0.000 0.816 13 A HN 0.278 nan 8.150 nan 0.000 0.458 14 S N -3.342 112.520 115.700 0.270 0.000 2.604 14 S HA 0.090 4.592 4.470 0.053 0.000 0.235 14 S C 1.490 176.278 174.600 0.314 0.000 1.043 14 S CA 0.217 58.633 58.200 0.361 0.000 0.997 14 S CB -0.627 62.892 63.200 0.531 0.000 0.956 14 S HN 0.382 nan 8.310 nan 0.000 0.535 15 Y N 3.017 123.343 120.300 0.044 0.000 2.293 15 Y HA 0.194 4.775 4.550 0.053 0.000 0.291 15 Y C 2.509 178.298 175.900 -0.185 0.000 1.137 15 Y CA 0.755 58.688 58.100 -0.278 0.000 1.202 15 Y CB -0.714 37.619 38.460 -0.212 0.000 0.990 15 Y HN 0.396 nan 8.280 nan 0.000 0.537 16 A N -0.199 122.593 122.820 -0.046 0.000 1.902 16 A HA -0.237 4.115 4.320 0.053 0.000 0.217 16 A C 2.173 179.690 177.584 -0.111 0.000 1.181 16 A CA 1.672 53.650 52.037 -0.099 0.000 0.623 16 A CB -1.516 17.494 19.000 0.016 0.000 0.818 16 A HN 0.623 nan 8.150 nan 0.000 0.443 17 F N 1.098 120.959 119.950 -0.148 0.000 2.102 17 F HA -0.028 4.529 4.527 0.051 0.000 0.298 17 F C 2.422 178.102 175.800 -0.200 0.000 1.105 17 F CA 1.298 59.225 58.000 -0.122 0.000 1.239 17 F CB -0.494 38.494 39.000 -0.019 0.000 0.991 17 F HN 0.231 nan 8.300 nan 0.000 0.474 18 A N 0.540 123.103 122.820 -0.428 0.000 1.940 18 A HA -0.206 4.146 4.320 0.053 0.000 0.219 18 A C 2.241 179.552 177.584 -0.455 0.000 1.176 18 A CA 1.828 53.499 52.037 -0.608 0.000 0.631 18 A CB -0.733 17.399 19.000 -1.446 0.000 0.814 18 A HN 0.507 nan 8.150 nan 0.000 0.446 19 K N -0.505 119.528 120.400 -0.611 0.000 2.211 19 K HA -0.113 4.239 4.320 0.053 0.000 0.203 19 K C 1.659 178.083 176.600 -0.293 0.000 1.050 19 K CA 1.439 57.457 56.287 -0.447 0.000 0.945 19 K CB -0.082 32.121 32.500 -0.495 0.000 0.732 19 K HN 0.634 nan 8.250 nan 0.000 0.451 20 E N 0.413 120.403 120.200 -0.350 0.000 2.299 20 E HA -0.011 4.371 4.350 0.053 0.000 0.193 20 E C -0.001 176.356 176.600 -0.406 0.000 0.998 20 E CA 0.010 56.224 56.400 -0.310 0.000 0.851 20 E CB 0.428 29.972 29.700 -0.259 0.000 0.795 20 E HN -0.067 nan 8.360 nan 0.000 0.492 21 V N 2.621 122.156 119.914 -0.631 0.000 2.572 21 V HA -0.045 4.107 4.120 0.053 0.000 0.291 21 V C 0.105 175.779 176.094 -0.699 0.000 1.039 21 V CA -0.046 61.745 62.300 -0.848 0.000 1.055 21 V CB 0.899 31.810 31.823 -1.520 0.000 0.969 21 V HN 0.094 nan 8.190 nan 0.000 0.482 22 D N 4.096 124.236 120.400 -0.433 0.000 2.453 22 D HA 0.120 4.792 4.640 0.053 0.000 0.223 22 D C 0.539 176.795 176.300 -0.073 0.000 1.183 22 D CA -0.301 53.581 54.000 -0.196 0.000 0.933 22 D CB 0.265 41.004 40.800 -0.102 0.000 1.038 22 D HN 0.525 nan 8.370 nan 0.000 0.513 23 W N 2.172 123.520 121.300 0.080 0.000 2.611 23 W HA -0.007 4.677 4.660 0.040 0.000 0.251 23 W C 1.424 178.062 176.519 0.197 0.000 1.265 23 W CA -0.180 57.233 57.345 0.113 0.000 1.295 23 W CB -0.024 29.434 29.460 -0.003 0.000 1.129 23 W HN 0.356 nan 8.180 nan 0.000 0.630 24 N N 0.355 119.235 118.700 0.300 0.000 2.336 24 N HA -0.053 4.719 4.740 0.053 0.000 0.189 24 N C 0.169 175.762 175.510 0.137 0.000 1.113 24 N CA 0.282 53.455 53.050 0.205 0.000 0.858 24 N CB -0.383 38.182 38.487 0.131 0.000 0.970 24 N HN 0.055 nan 8.380 nan 0.000 0.471 25 N N 1.005 119.774 118.700 0.114 0.000 2.454 25 N HA -0.018 4.754 4.740 0.053 0.000 0.260 25 N C 1.229 176.676 175.510 -0.105 0.000 1.218 25 N CA 0.264 53.266 53.050 -0.080 0.000 0.904 25 N CB 0.879 39.188 38.487 -0.296 0.000 1.065 25 N HN 0.143 nan 8.380 nan 0.000 0.462 26 G N 3.604 112.347 108.800 -0.096 0.000 2.679 26 G HA2 -0.133 3.859 3.960 0.053 0.000 0.212 26 G HA3 -0.133 3.859 3.960 0.053 0.000 0.212 26 G C 1.484 176.307 174.900 -0.129 0.000 1.137 26 G CA -0.079 44.989 45.100 -0.054 0.000 0.787 26 G HN 0.759 nan 8.290 nan 0.000 0.534 27 I N -0.231 120.147 120.570 -0.320 0.000 2.423 27 I HA -0.134 4.068 4.170 0.053 0.000 0.254 27 I C 1.647 177.611 176.117 -0.254 0.000 1.151 27 I CA 0.865 61.970 61.300 -0.325 0.000 1.421 27 I CB 0.016 37.773 38.000 -0.405 0.000 1.079 27 I HN 0.163 nan 8.210 nan 0.000 0.431 28 F N -0.368 119.607 119.950 0.041 0.000 2.604 28 F HA -0.101 4.440 4.527 0.023 0.000 0.298 28 F C 1.836 177.668 175.800 0.053 0.000 1.131 28 F CA 0.425 58.457 58.000 0.053 0.000 1.457 28 F CB -0.655 38.389 39.000 0.074 0.000 1.095 28 F HN 0.110 nan 8.300 nan 0.000 0.574 29 L N -0.186 121.131 121.223 0.158 0.000 2.341 29 L HA 0.071 4.443 4.340 0.053 0.000 0.214 29 L C 1.013 177.924 176.870 0.069 0.000 1.115 29 L CA 0.939 55.844 54.840 0.108 0.000 0.820 29 L CB -0.596 41.510 42.059 0.077 0.000 0.944 29 L HN 0.050 nan 8.230 nan 0.000 0.452 30 Q N 0.261 120.088 119.800 0.045 0.000 2.354 30 Q HA 0.444 4.816 4.340 0.053 0.000 0.244 30 Q C 0.359 176.384 176.000 0.041 0.000 0.969 30 Q CA -0.036 55.781 55.803 0.024 0.000 0.885 30 Q CB 0.704 29.438 28.738 -0.008 0.000 1.241 30 Q HN 0.387 nan 8.270 nan 0.000 0.461 31 A N 3.242 126.078 122.820 0.026 0.000 2.520 31 A HA 0.119 4.471 4.320 0.053 0.000 0.235 31 A C -1.824 175.777 177.584 0.027 0.000 1.065 31 A CA -0.884 51.169 52.037 0.027 0.000 0.764 31 A CB -0.333 18.674 19.000 0.013 0.000 1.002 31 A HN 0.535 nan 8.150 nan 0.000 0.502 32 P HA 0.334 nan 4.420 nan 0.000 0.226 32 P C 0.512 177.820 177.300 0.014 0.000 1.783 32 P CA 1.176 64.300 63.100 0.039 0.000 0.980 32 P CB -0.440 31.292 31.700 0.052 0.000 1.967 33 G N 1.190 109.989 108.800 -0.002 0.000 2.255 33 G HA2 -0.099 3.893 3.960 0.053 0.000 0.216 33 G HA3 -0.099 3.893 3.960 0.053 0.000 0.216 33 G C -1.294 173.596 174.900 -0.016 0.000 1.307 33 G CA -0.887 44.204 45.100 -0.015 0.000 1.162 33 G HN 0.216 nan 8.290 nan 0.000 0.494 34 K N 0.429 120.820 120.400 -0.016 0.000 2.322 34 K HA 0.404 4.756 4.320 0.053 0.000 0.283 34 K C 0.216 176.812 176.600 -0.008 0.000 1.042 34 K CA -0.405 55.873 56.287 -0.015 0.000 0.958 34 K CB 1.743 34.234 32.500 -0.015 0.000 0.984 34 K HN 0.458 nan 8.250 nan 0.000 0.473 35 L N 3.970 125.189 121.223 -0.006 0.000 2.433 35 L HA -0.025 4.347 4.340 0.053 0.000 0.275 35 L C -0.446 176.423 176.870 -0.002 0.000 1.128 35 L CA 0.389 55.228 54.840 -0.001 0.000 0.875 35 L CB 0.107 42.166 42.059 0.000 0.000 1.171 35 L HN 0.593 nan 8.230 nan 0.000 0.463 36 Q N 6.409 126.209 119.800 0.000 0.000 2.798 36 Q HA 0.237 4.609 4.340 0.053 0.000 0.250 36 Q C -1.913 174.088 176.000 0.002 0.000 1.006 36 Q CA -1.609 54.194 55.803 -0.001 0.000 0.759 36 Q CB 1.450 30.187 28.738 -0.003 0.000 1.201 36 Q HN 0.484 nan 8.270 nan 0.000 0.486 37 P HA -0.209 nan 4.420 nan 0.000 0.216 37 P C 0.863 178.166 177.300 0.005 0.000 1.150 37 P CA 1.232 64.335 63.100 0.005 0.000 0.837 37 P CB 0.325 32.028 31.700 0.004 0.000 0.786 38 L N -0.752 120.473 121.223 0.003 0.000 2.056 38 L HA -0.145 4.227 4.340 0.053 0.000 0.207 38 L C 2.375 179.247 176.870 0.004 0.000 1.078 38 L CA 1.386 56.228 54.840 0.004 0.000 0.749 38 L CB -0.983 41.077 42.059 0.003 0.000 0.901 38 L HN -0.016 nan 8.230 nan 0.000 0.433 39 E N 0.520 120.722 120.200 0.002 0.000 2.107 39 E HA -0.129 4.253 4.350 0.053 0.000 0.191 39 E C 2.323 178.925 176.600 0.003 0.000 0.982 39 E CA 1.283 57.684 56.400 0.001 0.000 0.809 39 E CB -0.137 29.561 29.700 -0.002 0.000 0.756 39 E HN 0.455 nan 8.360 nan 0.000 0.459 40 A N 1.315 124.139 122.820 0.005 0.000 1.930 40 A HA -0.114 4.238 4.320 0.053 0.000 0.217 40 A C 2.225 179.816 177.584 0.011 0.000 1.175 40 A CA 0.873 52.916 52.037 0.009 0.000 0.627 40 A CB -0.490 18.517 19.000 0.011 0.000 0.815 40 A HN 0.209 nan 8.150 nan 0.000 0.443 41 L N -0.099 121.130 121.223 0.010 0.000 2.131 41 L HA -0.117 4.255 4.340 0.053 0.000 0.210 41 L C 2.157 179.034 176.870 0.012 0.000 1.092 41 L CA 2.017 56.863 54.840 0.011 0.000 0.759 41 L CB -0.413 41.652 42.059 0.009 0.000 0.903 41 L HN 0.327 nan 8.230 nan 0.000 0.435 42 K N -0.789 119.618 120.400 0.010 0.000 2.097 42 K HA -0.097 4.255 4.320 0.053 0.000 0.206 42 K C 2.083 178.692 176.600 0.015 0.000 1.049 42 K CA 1.228 57.522 56.287 0.012 0.000 0.933 42 K CB -0.330 32.176 32.500 0.009 0.000 0.717 42 K HN 0.463 nan 8.250 nan 0.000 0.442 43 A N 1.554 124.383 122.820 0.015 0.000 1.873 43 A HA -0.143 4.209 4.320 0.053 0.000 0.215 43 A C 2.039 179.638 177.584 0.024 0.000 1.186 43 A CA 1.160 53.208 52.037 0.019 0.000 0.616 43 A CB -0.392 18.618 19.000 0.016 0.000 0.823 43 A HN 0.084 nan 8.150 nan 0.000 0.442 44 I N 0.558 121.141 120.570 0.021 0.000 2.286 44 I HA -0.197 4.005 4.170 0.053 0.000 0.248 44 I C 2.121 178.250 176.117 0.020 0.000 1.115 44 I CA 1.899 63.212 61.300 0.022 0.000 1.392 44 I CB -1.421 36.590 38.000 0.019 0.000 1.065 44 I HN 0.358 nan 8.210 nan 0.000 0.418 45 D N 1.097 121.508 120.400 0.018 0.000 2.123 45 D HA -0.200 4.472 4.640 0.053 0.000 0.196 45 D C 2.082 178.395 176.300 0.021 0.000 0.992 45 D CA 1.299 55.310 54.000 0.017 0.000 0.833 45 D CB 0.162 40.971 40.800 0.015 0.000 0.954 45 D HN 0.032 nan 8.370 nan 0.000 0.455 46 K N -0.151 120.264 120.400 0.025 0.000 2.097 46 K HA -0.082 4.270 4.320 0.053 0.000 0.206 46 K C 2.293 178.914 176.600 0.034 0.000 1.049 46 K CA 0.765 57.071 56.287 0.031 0.000 0.933 46 K CB -0.493 32.030 32.500 0.038 0.000 0.717 46 K HN 0.380 nan 8.250 nan 0.000 0.442 47 M N 0.098 119.719 119.600 0.034 0.000 2.117 47 M HA -0.113 4.399 4.480 0.053 0.000 0.262 47 M C 2.236 178.551 176.300 0.026 0.000 1.065 47 M CA 1.455 56.776 55.300 0.034 0.000 1.114 47 M CB -0.391 32.229 32.600 0.033 0.000 1.361 47 M HN 0.005 nan 8.290 nan 0.000 0.408 48 I N -0.552 120.030 120.570 0.021 0.000 2.286 48 I HA -0.236 3.966 4.170 0.053 0.000 0.248 48 I C 2.319 178.446 176.117 0.017 0.000 1.115 48 I CA 0.910 62.220 61.300 0.017 0.000 1.392 48 I CB -0.366 37.642 38.000 0.014 0.000 1.065 48 I HN 0.064 nan 8.210 nan 0.000 0.418 49 V N 0.579 120.504 119.914 0.019 0.000 2.287 49 V HA -0.355 3.797 4.120 0.053 0.000 0.248 49 V C 2.442 178.548 176.094 0.019 0.000 1.053 49 V CA 2.293 64.604 62.300 0.018 0.000 1.027 49 V CB -0.474 31.361 31.823 0.020 0.000 0.646 49 V HN 0.478 nan 8.190 nan 0.000 0.447 50 M N 0.364 119.979 119.600 0.024 0.000 2.086 50 M HA -0.087 4.425 4.480 0.053 0.000 0.261 50 M C 2.060 178.373 176.300 0.022 0.000 1.067 50 M CA 2.325 57.640 55.300 0.026 0.000 1.116 50 M CB -0.636 31.986 32.600 0.035 0.000 1.348 50 M HN 0.364 nan 8.290 nan 0.000 0.407 51 G N -0.417 108.395 108.800 0.020 0.000 2.442 51 G HA2 -0.194 3.798 3.960 0.053 0.000 0.219 51 G HA3 -0.194 3.798 3.960 0.053 0.000 0.219 51 G C 1.470 176.378 174.900 0.012 0.000 1.141 51 G CA 0.921 46.031 45.100 0.016 0.000 0.763 51 G HN 0.644 nan 8.290 nan 0.000 0.554 52 A N 0.630 123.457 122.820 0.012 0.000 2.015 52 A HA 0.437 4.789 4.320 0.053 0.000 0.219 52 A C 2.605 180.195 177.584 0.009 0.000 1.163 52 A CA 1.914 53.956 52.037 0.009 0.000 0.646 52 A CB -0.339 18.666 19.000 0.009 0.000 0.806 52 A HN 0.706 nan 8.150 nan 0.000 0.448 53 A N -0.555 122.272 122.820 0.011 0.000 2.081 53 A HA 0.606 4.958 4.320 0.053 0.000 0.214 53 A C 1.448 179.037 177.584 0.009 0.000 1.158 53 A CA 0.723 52.766 52.037 0.010 0.000 0.724 53 A CB -0.678 18.328 19.000 0.011 0.000 0.826 53 A HN 0.903 nan 8.150 nan 0.000 0.463 54 A N 0.592 123.419 122.820 0.011 0.000 2.466 54 A HA 0.330 4.682 4.320 0.053 0.000 0.238 54 A C 0.112 177.701 177.584 0.009 0.000 1.074 54 A CA -0.100 51.944 52.037 0.012 0.000 0.774 54 A CB -0.014 18.996 19.000 0.016 0.000 1.015 54 A HN 0.372 nan 8.150 nan 0.000 0.498 55 D N 1.619 122.023 120.400 0.008 0.000 2.434 55 D HA 0.110 4.782 4.640 0.053 0.000 0.252 55 D C -1.677 174.627 176.300 0.007 0.000 1.185 55 D CA -1.305 52.699 54.000 0.005 0.000 0.886 55 D CB 1.004 41.806 40.800 0.003 0.000 1.148 55 D HN 0.097 nan 8.370 nan 0.000 0.483 56 P HA -0.133 nan 4.420 nan 0.000 0.218 56 P C 1.232 178.537 177.300 0.007 0.000 1.149 56 P CA 0.965 64.068 63.100 0.006 0.000 0.817 56 P CB 0.212 31.915 31.700 0.004 0.000 0.785 57 K N 0.423 120.827 120.400 0.007 0.000 2.155 57 K HA -0.056 4.296 4.320 0.053 0.000 0.203 57 K C 1.774 178.380 176.600 0.011 0.000 1.052 57 K CA 1.292 57.584 56.287 0.007 0.000 0.948 57 K CB -0.902 31.600 32.500 0.005 0.000 0.728 57 K HN 0.188 nan 8.250 nan 0.000 0.448 58 L N 0.643 121.873 121.223 0.012 0.000 2.179 58 L HA -0.053 4.319 4.340 0.053 0.000 0.208 58 L C 2.537 179.422 176.870 0.025 0.000 1.096 58 L CA 0.430 55.281 54.840 0.017 0.000 0.779 58 L CB -0.296 41.771 42.059 0.014 0.000 0.922 58 L HN 0.060 nan 8.230 nan 0.000 0.443 59 L N 0.139 121.375 121.223 0.022 0.000 2.017 59 L HA -0.251 4.121 4.340 0.053 0.000 0.208 59 L C 2.747 179.633 176.870 0.027 0.000 1.073 59 L CA 1.464 56.318 54.840 0.024 0.000 0.745 59 L CB -0.486 41.582 42.059 0.015 0.000 0.894 59 L HN 0.281 nan 8.230 nan 0.000 0.432 60 K N 0.427 120.839 120.400 0.020 0.000 2.032 60 K HA -0.228 4.124 4.320 0.053 0.000 0.209 60 K C 2.090 178.710 176.600 0.032 0.000 1.048 60 K CA 1.594 57.893 56.287 0.021 0.000 0.927 60 K CB -0.119 32.389 32.500 0.013 0.000 0.712 60 K HN 0.271 nan 8.250 nan 0.000 0.441 61 A N 0.916 123.754 122.820 0.031 0.000 1.933 61 A HA -0.076 4.276 4.320 0.053 0.000 0.218 61 A C 2.316 179.931 177.584 0.052 0.000 1.175 61 A CA 1.809 53.867 52.037 0.034 0.000 0.628 61 A CB -0.741 18.272 19.000 0.022 0.000 0.814 61 A HN 0.517 nan 8.150 nan 0.000 0.444 62 A N -0.142 122.718 122.820 0.067 0.000 1.930 62 A HA 0.193 4.545 4.320 0.053 0.000 0.217 62 A C 2.493 180.209 177.584 0.220 0.000 1.175 62 A CA 1.952 54.063 52.037 0.123 0.000 0.627 62 A CB -0.965 18.106 19.000 0.120 0.000 0.815 62 A HN 1.008 nan 8.150 nan 0.000 0.443 63 A N 0.003 122.900 122.820 0.128 0.000 1.877 63 A HA -0.198 4.154 4.320 0.053 0.000 0.216 63 A C 1.893 179.567 177.584 0.151 0.000 1.186 63 A CA 1.737 53.842 52.037 0.114 0.000 0.620 63 A CB -0.625 18.398 19.000 0.039 0.000 0.822 63 A HN 0.626 nan 8.150 nan 0.000 0.443 64 E N -0.253 120.012 120.200 0.109 0.000 2.085 64 E HA -0.171 4.211 4.350 0.053 0.000 0.194 64 E C 2.281 178.952 176.600 0.118 0.000 0.994 64 E CA 1.132 57.603 56.400 0.118 0.000 0.801 64 E CB -0.332 29.413 29.700 0.075 0.000 0.743 64 E HN 0.629 nan 8.360 nan 0.000 0.453 65 A N 0.751 123.612 122.820 0.069 0.000 1.933 65 A HA -0.221 4.131 4.320 0.053 0.000 0.218 65 A C 1.659 179.202 177.584 -0.068 0.000 1.175 65 A CA 1.752 53.775 52.037 -0.024 0.000 0.628 65 A CB -0.706 18.244 19.000 -0.085 0.000 0.814 65 A HN 0.260 nan 8.150 nan 0.000 0.444 66 H N -2.321 116.752 119.070 0.004 0.000 2.395 66 H HA -0.083 4.508 4.556 0.057 0.000 0.299 66 H C 2.047 177.394 175.328 0.032 0.000 1.070 66 H CA 1.697 57.744 56.048 -0.001 0.000 1.356 66 H CB -0.237 29.525 29.762 0.001 0.000 1.401 66 H HN 0.778 nan 8.280 nan 0.000 0.524 67 H N 1.089 120.217 119.070 0.096 0.000 2.319 67 H HA -0.111 4.475 4.556 0.051 0.000 0.299 67 H C 2.243 177.583 175.328 0.020 0.000 1.092 67 H CA 2.016 58.092 56.048 0.047 0.000 1.302 67 H CB 0.083 29.866 29.762 0.034 0.000 1.373 67 H HN 0.214 nan 8.280 nan 0.000 0.497 68 K N -0.223 120.076 120.400 -0.169 0.000 2.057 68 K HA -0.093 4.259 4.320 0.053 0.000 0.207 68 K C 2.322 178.823 176.600 -0.164 0.000 1.049 68 K CA 1.030 57.184 56.287 -0.222 0.000 0.931 68 K CB -0.304 32.137 32.500 -0.099 0.000 0.714 68 K HN 0.354 nan 8.250 nan 0.000 0.440 69 A N 1.424 124.175 122.820 -0.114 0.000 1.908 69 A HA -0.153 4.199 4.320 0.053 0.000 0.218 69 A C 2.057 179.593 177.584 -0.081 0.000 1.181 69 A CA 1.485 53.466 52.037 -0.094 0.000 0.627 69 A CB -0.593 18.335 19.000 -0.120 0.000 0.818 69 A HN 0.363 nan 8.150 nan 0.000 0.445 70 I N -0.265 120.262 120.570 -0.071 0.000 2.264 70 I HA -0.229 3.973 4.170 0.053 0.000 0.248 70 I C 2.578 178.652 176.117 -0.071 0.000 1.111 70 I CA 1.113 62.384 61.300 -0.048 0.000 1.382 70 I CB -0.483 37.519 38.000 0.003 0.000 1.060 70 I HN 0.415 nan 8.210 nan 0.000 0.418 71 G N -0.098 108.622 108.800 -0.133 0.000 2.471 71 G HA2 -0.210 3.782 3.960 0.053 0.000 0.219 71 G HA3 -0.210 3.782 3.960 0.053 0.000 0.219 71 G C 1.529 176.387 174.900 -0.070 0.000 1.125 71 G CA 0.968 45.998 45.100 -0.117 0.000 0.775 71 G HN 0.524 nan 8.290 nan 0.000 0.548 72 S N -0.430 115.232 115.700 -0.062 0.000 2.554 72 S HA 0.356 4.858 4.470 0.053 0.000 0.226 72 S C 0.489 175.077 174.600 -0.020 0.000 0.980 72 S CA -0.466 57.712 58.200 -0.037 0.000 0.939 72 S CB 0.399 63.577 63.200 -0.037 0.000 0.832 72 S HN -0.037 nan 8.310 nan 0.000 0.486 73 V N 3.685 123.584 119.914 -0.025 0.000 2.694 73 V HA 0.398 4.550 4.120 0.053 0.000 0.306 73 V C 0.596 176.689 176.094 -0.000 0.000 1.054 73 V CA 0.816 63.106 62.300 -0.017 0.000 1.161 73 V CB 0.240 32.052 31.823 -0.018 0.000 0.916 73 V HN 0.811 nan 8.190 nan 0.000 0.490 74 S N 3.079 118.784 115.700 0.009 0.000 2.615 74 S HA 0.888 5.390 4.470 0.053 0.000 0.269 74 S C -0.312 174.298 174.600 0.017 0.000 1.161 74 S CA 0.039 58.247 58.200 0.013 0.000 0.817 74 S CB 1.713 64.921 63.200 0.014 0.000 1.131 74 S HN 2.336 nan 8.310 nan 0.000 0.467 75 G N 1.414 110.222 108.800 0.014 0.000 2.796 75 G HA2 -0.023 3.969 3.960 0.053 0.000 0.571 75 G HA3 -0.023 3.969 3.960 0.053 0.000 0.571 75 G C -1.936 172.974 174.900 0.016 0.000 1.370 75 G CA -0.174 44.932 45.100 0.010 0.000 0.856 75 G HN 0.865 nan 8.290 nan 0.000 0.538 76 P HA 0.083 nan 4.420 nan 0.000 0.233 76 P C 0.855 178.170 177.300 0.025 0.000 1.167 76 P CA 0.936 64.043 63.100 0.011 0.000 0.770 76 P CB 0.097 31.795 31.700 -0.004 0.000 0.837 77 N N -0.801 117.923 118.700 0.041 0.000 2.184 77 N HA 0.200 4.972 4.740 0.053 0.000 0.206 77 N C 1.082 176.718 175.510 0.210 0.000 1.151 77 N CA 0.737 53.839 53.050 0.086 0.000 0.878 77 N CB 0.095 38.605 38.487 0.039 0.000 1.014 77 N HN 0.097 nan 8.380 nan 0.000 0.512 78 G N 0.202 109.086 108.800 0.139 0.000 2.176 78 G HA2 -0.255 3.738 3.960 0.053 0.000 0.252 78 G HA3 -0.255 3.738 3.960 0.053 0.000 0.252 78 G C -0.210 174.717 174.900 0.045 0.000 1.024 78 G CA 0.267 45.444 45.100 0.127 0.000 0.755 78 G HN 0.155 nan 8.290 nan 0.000 0.507 79 V N 0.720 120.654 119.914 0.033 0.000 2.530 79 V HA 0.560 4.713 4.120 0.053 0.000 0.282 79 V C 1.348 177.406 176.094 -0.060 0.000 1.048 79 V CA 0.364 62.605 62.300 -0.097 0.000 0.997 79 V CB 1.344 33.116 31.823 -0.084 0.000 0.987 79 V HN 0.475 nan 8.190 nan 0.000 0.477 80 T N 3.459 117.965 114.554 -0.081 0.000 2.748 80 T HA 0.204 4.587 4.350 0.053 0.000 0.304 80 T C 0.761 175.536 174.700 0.125 0.000 1.041 80 T CA 0.085 62.192 62.100 0.012 0.000 1.033 80 T CB 0.604 69.474 68.868 0.003 0.000 0.995 80 T HN 1.107 nan 8.240 nan 0.000 0.536 81 S N 2.150 117.890 115.700 0.066 0.000 2.576 81 S HA 0.159 4.661 4.470 0.053 0.000 0.272 81 S C 1.272 175.813 174.600 -0.099 0.000 1.352 81 S CA -0.519 57.697 58.200 0.027 0.000 1.021 81 S CB 0.700 63.885 63.200 -0.025 0.000 0.887 81 S HN 0.777 nan 8.310 nan 0.000 0.542 82 R N 1.879 122.103 120.500 -0.459 0.000 2.091 82 R HA -0.089 4.283 4.340 0.053 0.000 0.238 82 R C 2.333 178.459 176.300 -0.290 0.000 1.136 82 R CA 2.259 57.836 56.100 -0.872 0.000 0.959 82 R CB -1.493 28.281 30.300 -0.877 0.000 0.856 82 R HN 0.861 nan 8.270 nan 0.000 0.437 83 A N 0.334 123.052 122.820 -0.170 0.000 1.933 83 A HA -0.131 4.221 4.320 0.053 0.000 0.218 83 A C 1.753 179.302 177.584 -0.059 0.000 1.175 83 A CA 1.827 53.809 52.037 -0.092 0.000 0.628 83 A CB -0.531 18.425 19.000 -0.072 0.000 0.814 83 A HN 0.429 nan 8.150 nan 0.000 0.444 84 D N -1.460 118.915 120.400 -0.043 0.000 2.183 84 D HA -0.133 4.539 4.640 0.053 0.000 0.203 84 D C 1.660 177.951 176.300 -0.014 0.000 0.969 84 D CA 0.528 54.503 54.000 -0.041 0.000 0.842 84 D CB -0.371 40.404 40.800 -0.043 0.000 0.957 84 D HN 0.748 nan 8.370 nan 0.000 0.484 85 W N 2.153 123.364 121.300 -0.149 0.000 2.333 85 W HA -0.210 4.478 4.660 0.048 0.000 0.316 85 W C 1.131 177.577 176.519 -0.122 0.000 1.215 85 W CA 1.293 58.573 57.345 -0.110 0.000 1.278 85 W CB -0.005 29.452 29.460 -0.005 0.000 1.154 85 W HN -0.086 nan 8.180 nan 0.000 0.486 86 D N -0.278 120.098 120.400 -0.040 0.000 2.117 86 D HA -0.187 4.485 4.640 0.053 0.000 0.197 86 D C 2.339 178.538 176.300 -0.168 0.000 0.987 86 D CA 1.975 55.895 54.000 -0.133 0.000 0.829 86 D CB -0.801 39.972 40.800 -0.045 0.000 0.961 86 D HN 0.060 nan 8.370 nan 0.000 0.460 87 S N -0.374 115.247 115.700 -0.132 0.000 2.402 87 S HA -0.097 4.405 4.470 0.053 0.000 0.229 87 S C 2.054 176.547 174.600 -0.178 0.000 1.021 87 S CA 0.660 58.787 58.200 -0.121 0.000 0.974 87 S CB -0.203 62.943 63.200 -0.091 0.000 0.800 87 S HN 0.039 nan 8.310 nan 0.000 0.484 88 V N 2.155 121.900 119.914 -0.281 0.000 2.295 88 V HA -0.132 4.020 4.120 0.053 0.000 0.246 88 V C 2.419 178.313 176.094 -0.334 0.000 1.049 88 V CA 1.849 63.910 62.300 -0.398 0.000 1.024 88 V CB -0.686 30.782 31.823 -0.593 0.000 0.648 88 V HN 0.486 nan 8.190 nan 0.000 0.447 89 L N 0.099 121.059 121.223 -0.438 0.000 2.012 89 L HA -0.213 4.159 4.340 0.053 0.000 0.210 89 L C 2.735 179.514 176.870 -0.151 0.000 1.073 89 L CA 1.855 56.434 54.840 -0.435 0.000 0.748 89 L CB -0.885 40.778 42.059 -0.659 0.000 0.891 89 L HN 0.371 nan 8.230 nan 0.000 0.431 90 A N -0.154 122.623 122.820 -0.071 0.000 1.898 90 A HA -0.123 4.229 4.320 0.053 0.000 0.216 90 A C 2.519 180.146 177.584 0.072 0.000 1.181 90 A CA 1.666 53.758 52.037 0.092 0.000 0.620 90 A CB -0.702 18.321 19.000 0.039 0.000 0.819 90 A HN 0.407 nan 8.150 nan 0.000 0.442 91 A N -0.370 122.452 122.820 0.002 0.000 1.930 91 A HA 0.012 4.364 4.320 0.053 0.000 0.217 91 A C 2.147 179.762 177.584 0.052 0.000 1.175 91 A CA 1.405 53.452 52.037 0.018 0.000 0.627 91 A CB -0.520 18.479 19.000 -0.003 0.000 0.815 91 A HN 0.465 nan 8.150 nan 0.000 0.443 92 L N -0.897 120.359 121.223 0.055 0.000 2.109 92 L HA -0.066 4.306 4.340 0.053 0.000 0.207 92 L C 2.812 179.763 176.870 0.136 0.000 1.086 92 L CA 0.893 55.790 54.840 0.095 0.000 0.760 92 L CB -0.773 41.337 42.059 0.085 0.000 0.910 92 L HN 0.491 nan 8.230 nan 0.000 0.437 93 G N 0.037 108.971 108.800 0.224 0.000 2.440 93 G HA2 -0.245 3.747 3.960 0.053 0.000 0.218 93 G HA3 -0.245 3.747 3.960 0.053 0.000 0.218 93 G C 1.728 176.658 174.900 0.050 0.000 1.154 93 G CA 0.427 45.657 45.100 0.216 0.000 0.767 93 G HN 0.286 nan 8.290 nan 0.000 0.552 94 R N -0.270 120.259 120.500 0.049 0.000 2.096 94 R HA -0.023 4.349 4.340 0.053 0.000 0.235 94 R C 2.638 178.947 176.300 0.015 0.000 1.127 94 R CA 1.113 57.219 56.100 0.011 0.000 0.968 94 R CB -0.568 29.739 30.300 0.013 0.000 0.861 94 R HN 0.304 nan 8.270 nan 0.000 0.440 95 V N 1.563 121.498 119.914 0.036 0.000 2.295 95 V HA -0.244 3.908 4.120 0.053 0.000 0.246 95 V C 2.335 178.448 176.094 0.030 0.000 1.049 95 V CA 1.508 63.828 62.300 0.034 0.000 1.024 95 V CB -0.388 31.463 31.823 0.048 0.000 0.648 95 V HN 0.251 nan 8.190 nan 0.000 0.447 96 I N 0.803 121.399 120.570 0.042 0.000 2.208 96 I HA -0.250 3.952 4.170 0.053 0.000 0.245 96 I C 2.602 178.718 176.117 -0.001 0.000 1.097 96 I CA 2.123 63.444 61.300 0.034 0.000 1.363 96 I CB -1.590 36.443 38.000 0.055 0.000 1.051 96 I HN 0.345 nan 8.210 nan 0.000 0.413 97 A N 0.570 123.377 122.820 -0.023 0.000 2.168 97 A HA -0.107 4.245 4.320 0.053 0.000 0.215 97 A C 2.318 179.885 177.584 -0.027 0.000 1.152 97 A CA 1.451 53.462 52.037 -0.044 0.000 0.716 97 A CB -0.555 18.402 19.000 -0.071 0.000 0.794 97 A HN 0.559 nan 8.150 nan 0.000 0.465 98 S N -0.814 114.879 115.700 -0.012 0.000 2.593 98 S HA 0.276 4.778 4.470 0.053 0.000 0.217 98 S C 0.509 175.108 174.600 -0.003 0.000 0.966 98 S CA 0.343 58.538 58.200 -0.007 0.000 0.914 98 S CB -0.959 62.241 63.200 -0.001 0.000 0.776 98 S HN 0.937 nan 8.310 nan 0.000 0.523 99 V N -2.997 116.917 119.914 -0.000 0.000 3.074 99 V HA 0.747 4.900 4.120 0.053 0.000 0.314 99 V C -3.258 172.837 176.094 0.001 0.000 1.117 99 V CA -3.148 59.155 62.300 0.004 0.000 1.014 99 V CB 0.974 32.805 31.823 0.013 0.000 1.057 99 V HN -0.103 nan 8.190 nan 0.000 0.438 100 P HA 0.162 nan 4.420 nan 0.000 0.269 100 P C 0.752 178.054 177.300 0.005 0.000 1.209 100 P CA 0.139 63.240 63.100 0.001 0.000 0.776 100 P CB 0.584 32.287 31.700 0.005 0.000 0.876 101 E N 2.684 122.883 120.200 -0.002 0.000 2.130 101 E HA -0.363 4.019 4.350 0.053 0.000 0.196 101 E C 1.531 178.140 176.600 0.016 0.000 0.998 101 E CA 1.791 58.191 56.400 -0.000 0.000 0.806 101 E CB -0.225 29.469 29.700 -0.010 0.000 0.738 101 E HN 0.425 nan 8.360 nan 0.000 0.459 102 N N -0.175 118.536 118.700 0.018 0.000 2.166 102 N HA -0.169 4.603 4.740 0.053 0.000 0.186 102 N C 1.824 177.357 175.510 0.039 0.000 1.019 102 N CA 1.667 54.734 53.050 0.029 0.000 0.856 102 N CB -0.088 38.413 38.487 0.024 0.000 0.993 102 N HN 0.213 nan 8.380 nan 0.000 0.426 103 M N -0.692 118.928 119.600 0.033 0.000 2.175 103 M HA -0.095 4.417 4.480 0.053 0.000 0.264 103 M C 1.788 178.121 176.300 0.055 0.000 1.063 103 M CA 0.935 56.259 55.300 0.040 0.000 1.119 103 M CB -0.009 32.609 32.600 0.031 0.000 1.377 103 M HN 0.071 nan 8.290 nan 0.000 0.415 104 V N 0.054 120.000 119.914 0.054 0.000 2.379 104 V HA -0.236 3.916 4.120 0.053 0.000 0.245 104 V C 2.470 178.627 176.094 0.106 0.000 1.044 104 V CA 1.276 63.619 62.300 0.072 0.000 1.036 104 V CB -0.532 31.320 31.823 0.049 0.000 0.664 104 V HN 0.451 nan 8.190 nan 0.000 0.453 105 M N -0.203 119.452 119.600 0.092 0.000 2.213 105 M HA -0.132 4.380 4.480 0.053 0.000 0.263 105 M C 1.895 178.297 176.300 0.170 0.000 1.062 105 M CA 1.459 56.845 55.300 0.143 0.000 1.105 105 M CB -1.317 31.343 32.600 0.100 0.000 1.385 105 M HN 0.342 nan 8.290 nan 0.000 0.417 106 D N 0.135 120.602 120.400 0.111 0.000 2.144 106 D HA -0.085 4.587 4.640 0.053 0.000 0.200 106 D C 2.282 178.640 176.300 0.096 0.000 0.978 106 D CA 0.933 54.987 54.000 0.089 0.000 0.833 106 D CB -0.177 40.659 40.800 0.060 0.000 0.961 106 D HN 0.130 nan 8.370 nan 0.000 0.470 107 V N 0.586 120.566 119.914 0.110 0.000 2.295 107 V HA -0.275 3.877 4.120 0.053 0.000 0.246 107 V C 2.198 178.379 176.094 0.144 0.000 1.049 107 V CA 1.486 63.852 62.300 0.110 0.000 1.024 107 V CB -0.675 31.215 31.823 0.111 0.000 0.648 107 V HN 0.187 nan 8.190 nan 0.000 0.447 108 Y N 1.572 121.902 120.300 0.050 0.000 2.128 108 Y HA -0.276 4.306 4.550 0.053 0.000 0.284 108 Y C 2.363 178.290 175.900 0.044 0.000 1.154 108 Y CA 2.187 60.319 58.100 0.054 0.000 1.149 108 Y CB -0.442 38.060 38.460 0.071 0.000 0.976 108 Y HN 0.330 nan 8.280 nan 0.000 0.505 109 D N -0.755 119.667 120.400 0.036 0.000 2.144 109 D HA -0.147 4.525 4.640 0.053 0.000 0.199 109 D C 2.348 178.605 176.300 -0.071 0.000 0.984 109 D CA 1.657 55.618 54.000 -0.065 0.000 0.834 109 D CB -0.299 40.527 40.800 0.043 0.000 0.955 109 D HN 0.338 nan 8.370 nan 0.000 0.465 110 S N -0.242 115.448 115.700 -0.017 0.000 2.387 110 S HA -0.064 4.438 4.470 0.053 0.000 0.226 110 S C 2.266 176.848 174.600 -0.031 0.000 1.026 110 S CA 0.357 58.549 58.200 -0.013 0.000 0.972 110 S CB 0.013 63.221 63.200 0.013 0.000 0.814 110 S HN 0.083 nan 8.310 nan 0.000 0.477 111 V N 1.243 121.134 119.914 -0.039 0.000 2.453 111 V HA -0.100 4.052 4.120 0.053 0.000 0.247 111 V C 2.529 178.568 176.094 -0.092 0.000 1.048 111 V CA 1.718 63.993 62.300 -0.042 0.000 1.049 111 V CB -0.798 31.018 31.823 -0.012 0.000 0.672 111 V HN 0.543 nan 8.190 nan 0.000 0.457 112 S N -0.306 115.281 115.700 -0.189 0.000 2.383 112 S HA -0.277 4.225 4.470 0.053 0.000 0.229 112 S C 2.082 176.615 174.600 -0.111 0.000 1.030 112 S CA 1.824 59.899 58.200 -0.208 0.000 1.002 112 S CB -0.265 62.726 63.200 -0.348 0.000 0.829 112 S HN 0.608 nan 8.310 nan 0.000 0.467 113 K N 0.642 120.992 120.400 -0.084 0.000 2.103 113 K HA -0.098 4.254 4.320 0.053 0.000 0.207 113 K C 1.900 178.479 176.600 -0.035 0.000 1.048 113 K CA 1.797 58.055 56.287 -0.049 0.000 0.930 113 K CB -0.381 32.100 32.500 -0.033 0.000 0.716 113 K HN 0.741 nan 8.250 nan 0.000 0.444 114 I N -2.279 118.272 120.570 -0.032 0.000 3.883 114 I HA 0.085 4.287 4.170 0.053 0.000 0.326 114 I C -0.217 175.890 176.117 -0.016 0.000 1.283 114 I CA -0.080 61.209 61.300 -0.018 0.000 1.161 114 I CB 0.480 38.476 38.000 -0.008 0.000 1.012 114 I HN -0.259 nan 8.210 nan 0.000 0.421 115 T N 2.696 117.235 114.554 -0.026 0.000 2.733 115 T HA 0.134 4.516 4.350 0.053 0.000 0.294 115 T C -0.136 174.554 174.700 -0.017 0.000 0.956 115 T CA -0.203 61.887 62.100 -0.016 0.000 0.987 115 T CB 1.029 69.883 68.868 -0.024 0.000 0.920 115 T HN 0.216 nan 8.240 nan 0.000 0.470 116 D N 3.974 124.369 120.400 -0.009 0.000 2.414 116 D HA 0.042 4.714 4.640 0.053 0.000 0.242 116 D C -1.339 174.957 176.300 -0.007 0.000 1.129 116 D CA -1.768 52.225 54.000 -0.011 0.000 0.885 116 D CB 1.514 42.306 40.800 -0.014 0.000 1.198 116 D HN 0.148 nan 8.370 nan 0.000 0.437 117 P HA -0.112 nan 4.420 nan 0.000 0.221 117 P C 0.780 178.082 177.300 0.004 0.000 1.145 117 P CA 1.180 64.275 63.100 -0.007 0.000 0.795 117 P CB 0.225 31.920 31.700 -0.009 0.000 0.775 118 K N -0.895 119.509 120.400 0.007 0.000 2.366 118 K HA 0.007 4.359 4.320 0.053 0.000 0.198 118 K C 1.834 178.471 176.600 0.062 0.000 1.044 118 K CA 0.440 56.741 56.287 0.023 0.000 0.973 118 K CB -0.346 32.154 32.500 0.001 0.000 0.767 118 K HN 0.013 nan 8.250 nan 0.000 0.475 119 V N 1.642 121.589 119.914 0.055 0.000 2.295 119 V HA -0.160 3.992 4.120 0.053 0.000 0.246 119 V C -1.025 175.134 176.094 0.108 0.000 1.049 119 V CA 1.737 64.097 62.300 0.099 0.000 1.024 119 V CB -0.908 30.960 31.823 0.074 0.000 0.648 119 V HN 0.183 nan 8.190 nan 0.000 0.447 120 P HA -0.132 nan 4.420 nan 0.000 0.216 120 P C 1.665 178.983 177.300 0.030 0.000 1.153 120 P CA 1.957 65.075 63.100 0.030 0.000 0.848 120 P CB -0.148 31.545 31.700 -0.013 0.000 0.787 121 A N -1.643 121.200 122.820 0.039 0.000 1.969 121 A HA -0.218 4.134 4.320 0.053 0.000 0.218 121 A C 2.250 179.871 177.584 0.063 0.000 1.169 121 A CA 1.272 53.330 52.037 0.036 0.000 0.635 121 A CB -1.809 17.213 19.000 0.036 0.000 0.810 121 A HN 0.150 nan 8.150 nan 0.000 0.445 122 Y N 0.006 120.301 120.300 -0.009 0.000 2.163 122 Y HA -0.185 4.393 4.550 0.047 0.000 0.288 122 Y C 2.305 178.201 175.900 -0.007 0.000 1.136 122 Y CA 1.846 59.938 58.100 -0.014 0.000 1.147 122 Y CB -0.281 38.166 38.460 -0.023 0.000 0.987 122 Y HN 0.196 nan 8.280 nan 0.000 0.509 123 M N 0.489 120.016 119.600 -0.121 0.000 2.080 123 M HA -0.248 4.264 4.480 0.053 0.000 0.260 123 M C 2.266 178.486 176.300 -0.133 0.000 1.068 123 M CA 1.852 57.060 55.300 -0.152 0.000 1.109 123 M CB -1.079 31.544 32.600 0.039 0.000 1.342 123 M HN 0.275 nan 8.290 nan 0.000 0.405 124 K N 0.328 120.696 120.400 -0.054 0.000 2.147 124 K HA -0.125 4.227 4.320 0.053 0.000 0.205 124 K C 1.975 178.534 176.600 -0.067 0.000 1.049 124 K CA 1.690 57.968 56.287 -0.014 0.000 0.936 124 K CB 0.006 32.500 32.500 -0.010 0.000 0.722 124 K HN 0.376 nan 8.250 nan 0.000 0.446 125 S N 0.357 115.979 115.700 -0.129 0.000 2.474 125 S HA -0.071 4.431 4.470 0.053 0.000 0.235 125 S C 1.686 176.182 174.600 -0.172 0.000 0.997 125 S CA 0.656 58.780 58.200 -0.127 0.000 0.949 125 S CB -0.269 62.867 63.200 -0.106 0.000 0.766 125 S HN 0.333 nan 8.310 nan 0.000 0.517 126 L N 1.492 122.565 121.223 -0.251 0.000 2.558 126 L HA 0.304 4.676 4.340 0.053 0.000 0.225 126 L C 0.807 177.575 176.870 -0.171 0.000 1.128 126 L CA -0.155 54.541 54.840 -0.241 0.000 0.868 126 L CB 0.050 41.911 42.059 -0.330 0.000 1.006 126 L HN 0.411 nan 8.230 nan 0.000 0.454 127 V N -5.006 114.837 119.914 -0.119 0.000 3.145 127 V HA 0.412 4.565 4.120 0.053 0.000 0.311 127 V C -0.124 175.956 176.094 -0.025 0.000 1.238 127 V CA -1.147 61.102 62.300 -0.085 0.000 1.066 127 V CB 1.719 33.501 31.823 -0.068 0.000 1.144 127 V HN 0.034 nan 8.190 nan 0.000 0.465 128 N N 0.752 119.454 118.700 0.003 0.000 2.420 128 N HA 0.167 4.939 4.740 0.053 0.000 0.262 128 N C 1.209 176.749 175.510 0.051 0.000 1.144 128 N CA 0.811 53.872 53.050 0.019 0.000 0.952 128 N CB 1.562 40.059 38.487 0.017 0.000 1.081 128 N HN 1.056 nan 8.380 nan 0.000 0.480 129 G N 3.301 112.118 108.800 0.028 0.000 2.442 129 G HA2 -0.258 3.734 3.960 0.053 0.000 0.219 129 G HA3 -0.258 3.734 3.960 0.053 0.000 0.219 129 G C 1.349 176.268 174.900 0.032 0.000 1.141 129 G CA 1.007 46.123 45.100 0.027 0.000 0.763 129 G HN 0.713 nan 8.290 nan 0.000 0.554 130 A N 0.798 123.637 122.820 0.032 0.000 1.969 130 A HA 0.003 4.355 4.320 0.053 0.000 0.218 130 A C 2.066 179.678 177.584 0.047 0.000 1.169 130 A CA 1.937 53.995 52.037 0.034 0.000 0.635 130 A CB -0.254 18.764 19.000 0.030 0.000 0.810 130 A HN 0.266 nan 8.150 nan 0.000 0.445 131 D N 0.128 120.568 120.400 0.066 0.000 2.183 131 D HA 0.006 4.678 4.640 0.053 0.000 0.203 131 D C 2.203 178.561 176.300 0.095 0.000 0.969 131 D CA 1.321 55.381 54.000 0.100 0.000 0.842 131 D CB -0.326 40.549 40.800 0.125 0.000 0.957 131 D HN 0.417 nan 8.370 nan 0.000 0.484 132 A N 1.075 123.944 122.820 0.082 0.000 1.898 132 A HA -0.190 4.162 4.320 0.053 0.000 0.216 132 A C 2.084 179.591 177.584 -0.129 0.000 1.181 132 A CA 1.349 53.297 52.037 -0.149 0.000 0.620 132 A CB -0.500 18.475 19.000 -0.041 0.000 0.819 132 A HN 0.162 nan 8.150 nan 0.000 0.442 133 E N -0.453 119.738 120.200 -0.015 0.000 2.058 133 E HA -0.231 4.151 4.350 0.053 0.000 0.194 133 E C 2.105 178.748 176.600 0.072 0.000 0.997 133 E CA 1.475 57.902 56.400 0.045 0.000 0.801 133 E CB -0.139 29.588 29.700 0.046 0.000 0.746 133 E HN 0.630 nan 8.360 nan 0.000 0.450 134 K N 0.481 120.911 120.400 0.049 0.000 2.097 134 K HA -0.153 4.199 4.320 0.053 0.000 0.206 134 K C 2.062 178.699 176.600 0.062 0.000 1.049 134 K CA 1.114 57.437 56.287 0.060 0.000 0.933 134 K CB -0.059 32.479 32.500 0.064 0.000 0.717 134 K HN 0.085 nan 8.250 nan 0.000 0.442 135 A N 0.242 123.073 122.820 0.019 0.000 1.898 135 A HA -0.182 4.170 4.320 0.053 0.000 0.216 135 A C 2.029 179.652 177.584 0.065 0.000 1.181 135 A CA 1.259 53.301 52.037 0.008 0.000 0.620 135 A CB -0.800 18.061 19.000 -0.231 0.000 0.819 135 A HN 0.551 nan 8.150 nan 0.000 0.442 136 Y N 0.625 120.879 120.300 -0.077 0.000 2.200 136 Y HA -0.136 4.445 4.550 0.053 0.000 0.290 136 Y C 2.343 178.314 175.900 0.118 0.000 1.137 136 Y CA 1.929 60.039 58.100 0.017 0.000 1.163 136 Y CB -0.084 38.351 38.460 -0.041 0.000 0.988 136 Y HN 0.296 nan 8.280 nan 0.000 0.518 137 E N 0.001 120.215 120.200 0.023 0.000 2.085 137 E HA -0.179 4.203 4.350 0.053 0.000 0.194 137 E C 2.430 179.003 176.600 -0.044 0.000 0.994 137 E CA 1.151 57.523 56.400 -0.048 0.000 0.801 137 E CB -0.883 28.836 29.700 0.030 0.000 0.743 137 E HN 0.638 nan 8.360 nan 0.000 0.453 138 G N 0.602 109.418 108.800 0.025 0.000 2.446 138 G HA2 -0.296 3.696 3.960 0.053 0.000 0.217 138 G HA3 -0.296 3.696 3.960 0.053 0.000 0.217 138 G C 1.518 176.455 174.900 0.060 0.000 1.168 138 G CA 0.790 45.923 45.100 0.054 0.000 0.771 138 G HN 0.315 nan 8.290 nan 0.000 0.551 139 F N 1.364 121.266 119.950 -0.079 0.000 2.126 139 F HA -0.021 4.540 4.527 0.058 0.000 0.299 139 F C 2.439 178.192 175.800 -0.078 0.000 1.096 139 F CA 1.248 59.214 58.000 -0.057 0.000 1.255 139 F CB -0.219 38.727 39.000 -0.090 0.000 0.997 139 F HN 0.063 nan 8.300 nan 0.000 0.479 140 L N -0.051 121.005 121.223 -0.279 0.000 2.083 140 L HA -0.211 4.161 4.340 0.053 0.000 0.209 140 L C 2.815 179.536 176.870 -0.249 0.000 1.083 140 L CA 1.199 55.837 54.840 -0.336 0.000 0.752 140 L CB -1.297 40.589 42.059 -0.288 0.000 0.899 140 L HN 0.267 nan 8.230 nan 0.000 0.433 141 A N -0.278 122.456 122.820 -0.143 0.000 1.898 141 A HA -0.243 4.109 4.320 0.053 0.000 0.216 141 A C 2.163 179.691 177.584 -0.093 0.000 1.181 141 A CA 1.341 53.324 52.037 -0.091 0.000 0.620 141 A CB -0.733 18.250 19.000 -0.029 0.000 0.819 141 A HN 0.391 nan 8.150 nan 0.000 0.442 142 F N 1.852 121.655 119.950 -0.245 0.000 2.113 142 F HA -0.196 4.364 4.527 0.053 0.000 0.297 142 F C 2.235 177.845 175.800 -0.316 0.000 1.103 142 F CA 2.221 60.078 58.000 -0.238 0.000 1.248 142 F CB -0.184 38.690 39.000 -0.210 0.000 0.999 142 F HN 0.292 nan 8.300 nan 0.000 0.475 143 K N -0.180 119.944 120.400 -0.460 0.000 2.209 143 K HA -0.157 4.195 4.320 0.053 0.000 0.204 143 K C 1.479 177.848 176.600 -0.385 0.000 1.048 143 K CA 1.913 57.885 56.287 -0.526 0.000 0.940 143 K CB -0.932 31.178 32.500 -0.650 0.000 0.729 143 K HN 0.172 nan 8.250 nan 0.000 0.451 144 D N 0.686 120.901 120.400 -0.308 0.000 2.144 144 D HA -0.099 4.573 4.640 0.053 0.000 0.199 144 D C 1.898 178.058 176.300 -0.233 0.000 0.984 144 D CA 1.158 55.026 54.000 -0.221 0.000 0.834 144 D CB -0.110 40.593 40.800 -0.163 0.000 0.955 144 D HN 0.109 nan 8.370 nan 0.000 0.465 145 V N 0.487 120.222 119.914 -0.298 0.000 2.358 145 V HA -0.174 3.978 4.120 0.053 0.000 0.246 145 V C 2.650 178.540 176.094 -0.340 0.000 1.047 145 V CA 0.855 62.977 62.300 -0.297 0.000 1.035 145 V CB -0.397 31.240 31.823 -0.310 0.000 0.658 145 V HN 0.049 nan 8.190 nan 0.000 0.452 146 V N 0.089 119.709 119.914 -0.490 0.000 2.332 146 V HA -0.322 3.830 4.120 0.053 0.000 0.248 146 V C 2.446 178.398 176.094 -0.236 0.000 1.055 146 V CA 2.444 64.504 62.300 -0.400 0.000 1.038 146 V CB -0.681 30.862 31.823 -0.466 0.000 0.651 146 V HN 0.547 nan 8.190 nan 0.000 0.450 147 K N 0.044 120.314 120.400 -0.217 0.000 2.097 147 K HA -0.192 4.160 4.320 0.053 0.000 0.206 147 K C 2.151 178.679 176.600 -0.120 0.000 1.049 147 K CA 1.407 57.607 56.287 -0.146 0.000 0.933 147 K CB -0.089 32.330 32.500 -0.135 0.000 0.717 147 K HN 0.394 nan 8.250 nan 0.000 0.442 148 K N -0.204 120.117 120.400 -0.132 0.000 2.365 148 K HA -0.007 4.345 4.320 0.053 0.000 0.199 148 K C 1.583 178.128 176.600 -0.093 0.000 1.045 148 K CA 1.015 57.240 56.287 -0.103 0.000 0.962 148 K CB 0.228 32.666 32.500 -0.104 0.000 0.759 148 K HN 0.035 nan 8.250 nan 0.000 0.469 149 S N 0.436 116.070 115.700 -0.109 0.000 2.548 149 S HA -0.006 4.496 4.470 0.053 0.000 0.215 149 S C 0.709 175.265 174.600 -0.072 0.000 0.976 149 S CA 0.099 58.246 58.200 -0.089 0.000 0.908 149 S CB 0.206 63.343 63.200 -0.105 0.000 0.781 149 S HN 0.312 nan 8.310 nan 0.000 0.519 150 Q N 0.000 119.755 119.800 -0.074 0.000 2.315 150 Q HA 0.000 4.372 4.340 0.053 0.000 0.214 150 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 150 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481