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 1ktp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMITYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 K N 3.655 124.005 120.400 -0.084 0.000 2.382 2 K HA 0.337 4.657 4.320 0.000 0.000 0.286 2 K C -0.789 175.774 176.600 -0.062 0.000 1.062 2 K CA 0.666 56.915 56.287 -0.063 0.000 1.000 2 K CB 0.376 32.844 32.500 -0.053 0.000 0.954 2 K HN 0.691 nan 8.250 nan 0.000 0.470 3 T N 1.255 115.779 114.554 -0.050 0.000 2.864 3 T HA 0.359 4.709 4.350 0.000 0.000 0.299 3 T C -2.371 172.305 174.700 -0.040 0.000 1.166 3 T CA -1.781 60.294 62.100 -0.042 0.000 1.007 3 T CB 1.744 70.590 68.868 -0.038 0.000 1.219 3 T HN 0.204 nan 8.240 nan 0.000 0.506 4 P HA 0.093 nan 4.420 nan 0.000 0.219 4 P C 1.444 178.699 177.300 -0.076 0.000 1.146 4 P CA 0.778 63.845 63.100 -0.056 0.000 0.808 4 P CB -0.018 31.643 31.700 -0.064 0.000 0.779 5 I N -0.901 119.623 120.570 -0.076 0.000 2.235 5 I HA -0.168 4.002 4.170 0.000 0.000 0.241 5 I C 2.318 178.403 176.117 -0.053 0.000 1.085 5 I CA 1.984 63.236 61.300 -0.079 0.000 1.378 5 I CB -1.326 36.637 38.000 -0.061 0.000 1.076 5 I HN 0.064 nan 8.210 nan 0.000 0.415 6 T N -1.756 112.773 114.554 -0.042 0.000 2.915 6 T HA -0.182 4.168 4.350 0.000 0.000 0.269 6 T C 1.664 176.341 174.700 -0.038 0.000 1.071 6 T CA 1.314 63.391 62.100 -0.037 0.000 1.132 6 T CB -0.247 68.598 68.868 -0.038 0.000 0.878 6 T HN 0.194 nan 8.240 nan 0.000 0.479 7 E N 1.855 122.031 120.200 -0.040 0.000 2.072 7 E HA 0.123 4.473 4.350 0.000 0.000 0.191 7 E C 2.386 178.964 176.600 -0.036 0.000 0.985 7 E CA 1.227 57.605 56.400 -0.036 0.000 0.801 7 E CB -0.809 28.869 29.700 -0.036 0.000 0.750 7 E HN 0.604 nan 8.360 nan 0.000 0.452 8 A N 0.618 123.412 122.820 -0.044 0.000 1.877 8 A HA -0.172 4.148 4.320 0.000 0.000 0.216 8 A C 2.273 179.836 177.584 -0.035 0.000 1.186 8 A CA 1.840 53.851 52.037 -0.043 0.000 0.620 8 A CB -0.877 18.087 19.000 -0.059 0.000 0.822 8 A HN 0.487 nan 8.150 nan 0.000 0.443 9 I N -2.172 118.376 120.570 -0.036 0.000 2.617 9 I HA 0.135 4.305 4.170 0.000 0.000 0.256 9 I C 2.186 178.281 176.117 -0.036 0.000 1.167 9 I CA 1.404 62.684 61.300 -0.034 0.000 1.469 9 I CB -0.463 37.518 38.000 -0.032 0.000 1.098 9 I HN 0.146 nan 8.210 nan 0.000 0.436 10 A N 1.251 124.051 122.820 -0.034 0.000 1.933 10 A HA 0.057 4.377 4.320 0.000 0.000 0.218 10 A C 2.546 180.112 177.584 -0.029 0.000 1.175 10 A CA 1.742 53.760 52.037 -0.032 0.000 0.628 10 A CB -1.230 17.753 19.000 -0.029 0.000 0.814 10 A HN 0.610 nan 8.150 nan 0.000 0.444 11 A N -0.147 122.657 122.820 -0.026 0.000 1.898 11 A HA 0.198 4.518 4.320 0.000 0.000 0.216 11 A C 2.497 180.068 177.584 -0.022 0.000 1.181 11 A CA 1.977 54.001 52.037 -0.022 0.000 0.620 11 A CB -0.971 18.018 19.000 -0.019 0.000 0.819 11 A HN 1.012 nan 8.150 nan 0.000 0.442 12 A N -0.291 122.514 122.820 -0.024 0.000 1.898 12 A HA -0.163 4.157 4.320 0.000 0.000 0.216 12 A C 1.888 179.446 177.584 -0.044 0.000 1.181 12 A CA 2.057 54.079 52.037 -0.025 0.000 0.620 12 A CB -0.582 18.405 19.000 -0.021 0.000 0.819 12 A HN 0.483 nan 8.150 nan 0.000 0.442 13 D N -0.215 120.154 120.400 -0.051 0.000 2.117 13 D HA -0.138 4.502 4.640 0.000 0.000 0.197 13 D C 2.255 178.526 176.300 -0.047 0.000 0.987 13 D CA 2.256 56.219 54.000 -0.061 0.000 0.829 13 D CB -0.271 40.495 40.800 -0.056 0.000 0.961 13 D HN 0.491 nan 8.370 nan 0.000 0.460 14 T N -2.029 112.504 114.554 -0.035 0.000 2.881 14 T HA -0.140 4.210 4.350 0.000 0.000 0.270 14 T C 1.767 176.453 174.700 -0.024 0.000 1.068 14 T CA 1.004 63.087 62.100 -0.027 0.000 1.131 14 T CB -0.347 68.508 68.868 -0.021 0.000 0.871 14 T HN 0.203 nan 8.240 nan 0.000 0.479 15 Q N 0.654 120.440 119.800 -0.023 0.000 2.360 15 Q HA 0.351 4.691 4.340 0.000 0.000 0.202 15 Q C 1.482 177.469 176.000 -0.020 0.000 0.915 15 Q CA 0.111 55.904 55.803 -0.016 0.000 0.943 15 Q CB 0.100 28.833 28.738 -0.008 0.000 1.064 15 Q HN 0.721 nan 8.270 nan 0.000 0.511 16 G N 2.560 111.336 108.800 -0.039 0.000 2.305 16 G HA2 -0.339 3.621 3.960 0.000 0.000 0.287 16 G HA3 -0.339 3.621 3.960 0.000 0.000 0.287 16 G C -0.098 174.764 174.900 -0.063 0.000 1.036 16 G CA 0.887 45.953 45.100 -0.057 0.000 0.887 16 G HN 0.423 nan 8.290 nan 0.000 0.505 17 R N -1.924 118.541 120.500 -0.058 0.000 2.888 17 R HA 0.805 5.145 4.340 0.000 0.000 0.266 17 R C -0.240 176.029 176.300 -0.052 0.000 1.020 17 R CA -1.292 54.800 56.100 -0.014 0.000 0.963 17 R CB 1.062 31.394 30.300 0.055 0.000 1.197 17 R HN -0.020 nan 8.270 nan 0.000 0.481 18 F N 0.834 120.780 119.950 -0.007 0.000 2.490 18 F HA 0.198 4.725 4.527 0.000 0.000 0.336 18 F C 0.885 176.679 175.800 -0.009 0.000 1.178 18 F CA -0.323 57.672 58.000 -0.007 0.000 1.301 18 F CB 0.484 39.481 39.000 -0.005 0.000 1.175 18 F HN 0.193 nan 8.300 nan 0.000 0.593 19 L N 1.906 123.240 121.223 0.186 0.000 2.485 19 L HA 0.141 4.481 4.340 0.000 0.000 0.275 19 L C 0.455 177.382 176.870 0.095 0.000 1.207 19 L CA -0.030 54.868 54.840 0.095 0.000 0.855 19 L CB 0.324 42.424 42.059 0.068 0.000 1.114 19 L HN 0.751 nan 8.230 nan 0.000 0.485 20 S N 0.777 116.509 115.700 0.052 0.000 2.759 20 S HA 0.275 4.745 4.470 0.000 0.000 0.310 20 S C 0.562 175.172 174.600 0.017 0.000 1.123 20 S CA -0.756 57.466 58.200 0.037 0.000 0.959 20 S CB 1.320 64.538 63.200 0.030 0.000 1.172 20 S HN 0.580 nan 8.310 nan 0.000 0.539 21 N N 0.450 119.156 118.700 0.009 0.000 2.289 21 N HA -0.072 4.668 4.740 0.000 0.000 0.184 21 N C 1.486 176.994 175.510 -0.004 0.000 1.016 21 N CA 1.947 54.998 53.050 0.002 0.000 0.872 21 N CB -0.633 37.855 38.487 0.001 0.000 0.973 21 N HN 0.718 nan 8.380 nan 0.000 0.433 22 T N -0.342 114.210 114.554 -0.002 0.000 2.746 22 T HA -0.102 4.248 4.350 0.000 0.000 0.267 22 T C 1.438 176.127 174.700 -0.017 0.000 1.039 22 T CA 1.390 63.486 62.100 -0.008 0.000 1.142 22 T CB -0.263 68.603 68.868 -0.004 0.000 0.866 22 T HN 0.291 nan 8.240 nan 0.000 0.444 23 E N 0.601 120.791 120.200 -0.016 0.000 2.158 23 E HA 0.123 4.473 4.350 0.000 0.000 0.191 23 E C 1.969 178.540 176.600 -0.049 0.000 0.982 23 E CA 0.173 56.554 56.400 -0.031 0.000 0.823 23 E CB -0.405 29.282 29.700 -0.022 0.000 0.766 23 E HN 0.170 nan 8.360 nan 0.000 0.468 24 L N 1.010 122.212 121.223 -0.035 0.000 2.083 24 L HA -0.186 4.154 4.340 0.000 0.000 0.209 24 L C 2.034 178.867 176.870 -0.061 0.000 1.083 24 L CA 1.756 56.569 54.840 -0.045 0.000 0.752 24 L CB -0.611 41.440 42.059 -0.013 0.000 0.899 24 L HN 0.165 nan 8.230 nan 0.000 0.433 25 Q N -1.410 118.365 119.800 -0.042 0.000 2.119 25 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 25 Q C 2.324 178.287 176.000 -0.062 0.000 0.972 25 Q CA 1.409 57.189 55.803 -0.039 0.000 0.847 25 Q CB -0.304 28.421 28.738 -0.023 0.000 0.903 25 Q HN 0.571 nan 8.270 nan 0.000 0.433 26 A N 0.488 123.265 122.820 -0.071 0.000 1.877 26 A HA -0.153 4.167 4.320 0.000 0.000 0.216 26 A C 2.329 179.826 177.584 -0.145 0.000 1.186 26 A CA 1.470 53.456 52.037 -0.085 0.000 0.620 26 A CB -0.782 18.174 19.000 -0.073 0.000 0.822 26 A HN 0.218 nan 8.150 nan 0.000 0.443 27 V N 0.486 120.274 119.914 -0.211 0.000 2.490 27 V HA -0.237 3.883 4.120 0.000 0.000 0.250 27 V C 2.249 178.017 176.094 -0.544 0.000 1.061 27 V CA 2.416 64.463 62.300 -0.421 0.000 1.064 27 V CB -0.809 30.733 31.823 -0.469 0.000 0.670 27 V HN 0.730 nan 8.190 nan 0.000 0.461 28 D N 0.473 120.713 120.400 -0.267 0.000 2.144 28 D HA -0.082 4.558 4.640 0.000 0.000 0.200 28 D C 2.220 178.502 176.300 -0.031 0.000 0.978 28 D CA 1.347 55.291 54.000 -0.093 0.000 0.833 28 D CB -0.326 40.474 40.800 -0.001 0.000 0.961 28 D HN 0.335 nan 8.370 nan 0.000 0.470 29 G N 0.159 108.924 108.800 -0.058 0.000 2.442 29 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 29 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 29 G C 1.791 176.688 174.900 -0.004 0.000 1.141 29 G CA 1.078 46.167 45.100 -0.019 0.000 0.763 29 G HN 0.248 nan 8.290 nan 0.000 0.554 30 R N 0.311 120.776 120.500 -0.059 0.000 2.075 30 R HA 0.097 4.437 4.340 0.000 0.000 0.232 30 R C 2.204 178.581 176.300 0.129 0.000 1.126 30 R CA 1.297 57.387 56.100 -0.017 0.000 0.963 30 R CB -1.123 29.109 30.300 -0.113 0.000 0.858 30 R HN 0.426 nan 8.270 nan 0.000 0.435 31 F N 0.826 120.781 119.950 0.008 0.000 2.171 31 F HA -0.117 4.411 4.527 0.000 0.000 0.300 31 F C 2.183 177.988 175.800 0.008 0.000 1.090 31 F CA 0.976 58.980 58.000 0.007 0.000 1.293 31 F CB -0.049 38.954 39.000 0.005 0.000 1.013 31 F HN 0.102 nan 8.300 nan 0.000 0.486 32 K N -0.018 120.504 120.400 0.203 0.000 2.062 32 K HA -0.166 4.154 4.320 0.000 0.000 0.205 32 K C 1.998 178.649 176.600 0.085 0.000 1.051 32 K CA 0.900 57.255 56.287 0.113 0.000 0.941 32 K CB -0.180 32.368 32.500 0.079 0.000 0.719 32 K HN -0.071 nan 8.250 nan 0.000 0.440 33 R N 1.250 121.799 120.500 0.081 0.000 2.189 33 R HA -0.001 4.339 4.340 0.000 0.000 0.223 33 R C 1.775 178.120 176.300 0.075 0.000 1.092 33 R CA 1.209 57.348 56.100 0.065 0.000 0.989 33 R CB -0.499 29.833 30.300 0.055 0.000 0.876 33 R HN 0.203 nan 8.270 nan 0.000 0.457 34 A N -0.222 122.657 122.820 0.099 0.000 1.986 34 A HA -0.141 4.179 4.320 0.000 0.000 0.220 34 A C 2.182 179.801 177.584 0.058 0.000 1.171 34 A CA 1.760 53.852 52.037 0.091 0.000 0.640 34 A CB -0.663 18.408 19.000 0.117 0.000 0.811 34 A HN 0.180 nan 8.150 nan 0.000 0.451 35 V N -0.329 119.614 119.914 0.049 0.000 2.287 35 V HA -0.301 3.819 4.120 0.000 0.000 0.248 35 V C 3.034 179.146 176.094 0.030 0.000 1.053 35 V CA 2.195 64.514 62.300 0.031 0.000 1.027 35 V CB -1.228 30.611 31.823 0.027 0.000 0.646 35 V HN 0.637 nan 8.190 nan 0.000 0.447 36 A N -0.671 122.169 122.820 0.034 0.000 1.929 36 A HA -0.144 4.176 4.320 0.000 0.000 0.216 36 A C 2.453 180.058 177.584 0.036 0.000 1.176 36 A CA 1.892 53.946 52.037 0.029 0.000 0.628 36 A CB -0.558 18.459 19.000 0.027 0.000 0.816 36 A HN 0.513 nan 8.150 nan 0.000 0.444 37 S N -0.184 115.548 115.700 0.054 0.000 2.368 37 S HA -0.130 4.340 4.470 0.000 0.000 0.225 37 S C 2.001 176.630 174.600 0.048 0.000 1.030 37 S CA 1.609 59.851 58.200 0.070 0.000 0.999 37 S CB -0.302 62.954 63.200 0.092 0.000 0.844 37 S HN 0.458 nan 8.310 nan 0.000 0.459 38 M N 1.361 120.984 119.600 0.039 0.000 2.175 38 M HA -0.016 4.464 4.480 0.000 0.000 0.264 38 M C 2.212 178.525 176.300 0.021 0.000 1.063 38 M CA 1.175 56.492 55.300 0.029 0.000 1.119 38 M CB -1.256 31.358 32.600 0.023 0.000 1.377 38 M HN 0.431 nan 8.290 nan 0.000 0.415 39 E N 0.270 120.480 120.200 0.018 0.000 2.051 39 E HA -0.169 4.181 4.350 0.000 0.000 0.192 39 E C 1.957 178.559 176.600 0.003 0.000 0.991 39 E CA 1.474 57.880 56.400 0.011 0.000 0.799 39 E CB 0.124 29.829 29.700 0.008 0.000 0.748 39 E HN 0.422 nan 8.360 nan 0.000 0.449 40 A N 1.217 124.037 122.820 -0.001 0.000 1.902 40 A HA -0.083 4.237 4.320 0.000 0.000 0.217 40 A C 2.396 179.977 177.584 -0.004 0.000 1.181 40 A CA 1.840 53.864 52.037 -0.022 0.000 0.623 40 A CB -0.752 18.236 19.000 -0.019 0.000 0.818 40 A HN 0.417 nan 8.150 nan 0.000 0.443 41 A N 0.060 122.889 122.820 0.015 0.000 1.877 41 A HA -0.175 4.145 4.320 0.000 0.000 0.216 41 A C 2.242 179.840 177.584 0.024 0.000 1.186 41 A CA 1.575 53.625 52.037 0.023 0.000 0.620 41 A CB -0.486 18.533 19.000 0.031 0.000 0.822 41 A HN 0.573 nan 8.150 nan 0.000 0.443 42 R N -0.365 120.148 120.500 0.022 0.000 2.081 42 R HA -0.065 4.275 4.340 0.000 0.000 0.235 42 R C 2.494 178.807 176.300 0.022 0.000 1.131 42 R CA 1.243 57.356 56.100 0.023 0.000 0.960 42 R CB -0.551 29.761 30.300 0.019 0.000 0.856 42 R HN 0.498 nan 8.270 nan 0.000 0.436 43 A N 1.555 124.385 122.820 0.017 0.000 1.877 43 A HA -0.127 4.193 4.320 0.000 0.000 0.216 43 A C 2.141 179.743 177.584 0.031 0.000 1.186 43 A CA 1.121 53.170 52.037 0.020 0.000 0.620 43 A CB -0.446 18.560 19.000 0.009 0.000 0.822 43 A HN 0.095 nan 8.150 nan 0.000 0.443 44 L N -0.083 121.157 121.223 0.027 0.000 2.131 44 L HA -0.125 4.215 4.340 0.000 0.000 0.210 44 L C 2.613 179.508 176.870 0.042 0.000 1.092 44 L CA 2.299 57.165 54.840 0.044 0.000 0.759 44 L CB -2.025 40.058 42.059 0.040 0.000 0.903 44 L HN 0.393 nan 8.230 nan 0.000 0.435 45 T N -0.636 113.937 114.554 0.032 0.000 2.812 45 T HA -0.122 4.228 4.350 0.000 0.000 0.264 45 T C 1.737 176.457 174.700 0.033 0.000 1.042 45 T CA 1.360 63.478 62.100 0.031 0.000 1.140 45 T CB -0.237 68.651 68.868 0.033 0.000 0.870 45 T HN 0.418 nan 8.240 nan 0.000 0.445 46 N N 1.381 120.101 118.700 0.032 0.000 2.104 46 N HA -0.063 4.677 4.740 0.000 0.000 0.190 46 N C 1.002 176.533 175.510 0.035 0.000 1.024 46 N CA 0.816 53.884 53.050 0.031 0.000 0.853 46 N CB -0.027 38.477 38.487 0.028 0.000 1.008 46 N HN 0.280 nan 8.380 nan 0.000 0.424 47 N N 0.350 119.075 118.700 0.043 0.000 2.279 47 N HA 0.173 4.913 4.740 0.000 0.000 0.226 47 N C 0.697 176.242 175.510 0.058 0.000 1.126 47 N CA -0.060 53.021 53.050 0.051 0.000 0.846 47 N CB 0.609 39.132 38.487 0.061 0.000 1.050 47 N HN 0.185 nan 8.380 nan 0.000 0.502 48 A N 1.039 123.889 122.820 0.050 0.000 1.883 48 A HA -0.200 4.120 4.320 0.000 0.000 0.217 48 A C 2.208 179.821 177.584 0.048 0.000 1.186 48 A CA 1.216 53.283 52.037 0.051 0.000 0.624 48 A CB -0.203 18.820 19.000 0.038 0.000 0.822 48 A HN 0.151 nan 8.150 nan 0.000 0.444 49 Q N 0.165 119.988 119.800 0.038 0.000 2.061 49 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 49 Q C 2.635 178.654 176.000 0.031 0.000 0.984 49 Q CA 2.157 57.977 55.803 0.028 0.000 0.846 49 Q CB -0.666 28.085 28.738 0.022 0.000 0.902 49 Q HN 0.853 nan 8.270 nan 0.000 0.421 50 S N 0.167 115.894 115.700 0.045 0.000 2.383 50 S HA -0.070 4.400 4.470 0.000 0.000 0.227 50 S C 2.143 176.796 174.600 0.089 0.000 1.026 50 S CA 0.710 58.944 58.200 0.057 0.000 0.981 50 S CB -0.529 62.710 63.200 0.064 0.000 0.818 50 S HN 0.273 nan 8.310 nan 0.000 0.472 51 L N 0.615 121.904 121.223 0.110 0.000 2.056 51 L HA 0.019 4.359 4.340 0.000 0.000 0.207 51 L C 2.602 179.533 176.870 0.101 0.000 1.078 51 L CA 1.238 56.181 54.840 0.172 0.000 0.749 51 L CB -0.515 41.638 42.059 0.157 0.000 0.901 51 L HN 0.321 nan 8.230 nan 0.000 0.433 52 I N -0.356 120.241 120.570 0.044 0.000 2.202 52 I HA -0.273 3.897 4.170 0.000 0.000 0.242 52 I C 2.071 178.140 176.117 -0.080 0.000 1.091 52 I CA 1.152 62.447 61.300 -0.007 0.000 1.368 52 I CB -0.370 37.632 38.000 0.004 0.000 1.058 52 I HN 0.234 nan 8.210 nan 0.000 0.410 53 D N 1.022 121.387 120.400 -0.059 0.000 2.097 53 D HA -0.140 4.500 4.640 0.000 0.000 0.195 53 D C 2.202 178.393 176.300 -0.183 0.000 0.989 53 D CA 1.640 55.589 54.000 -0.086 0.000 0.827 53 D CB -0.630 40.148 40.800 -0.036 0.000 0.966 53 D HN 0.381 nan 8.370 nan 0.000 0.456 54 G N 0.518 109.196 108.800 -0.203 0.000 2.408 54 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 54 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 54 G C 1.692 175.891 174.900 -1.168 0.000 1.150 54 G CA 1.091 45.896 45.100 -0.492 0.000 0.776 54 G HN 0.394 nan 8.290 nan 0.000 0.542 55 A N 1.230 123.533 122.820 -0.863 0.000 1.902 55 A HA 0.290 4.611 4.320 0.000 0.000 0.217 55 A C 2.818 180.078 177.584 -0.539 0.000 1.181 55 A CA 2.164 53.791 52.037 -0.684 0.000 0.623 55 A CB -0.793 18.098 19.000 -0.181 0.000 0.818 55 A HN 0.737 nan 8.150 nan 0.000 0.443 56 A N -1.078 121.461 122.820 -0.469 0.000 1.883 56 A HA -0.204 4.116 4.320 0.000 0.000 0.217 56 A C 2.109 179.189 177.584 -0.841 0.000 1.186 56 A CA 1.766 53.427 52.037 -0.626 0.000 0.624 56 A CB -0.499 18.258 19.000 -0.404 0.000 0.822 56 A HN 0.470 nan 8.150 nan 0.000 0.444 57 Q N -0.531 118.983 119.800 -0.477 0.000 2.167 57 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 57 Q C 2.381 178.210 176.000 -0.284 0.000 0.970 57 Q CA 1.490 57.138 55.803 -0.258 0.000 0.855 57 Q CB -0.812 27.840 28.738 -0.143 0.000 0.911 57 Q HN 0.669 nan 8.270 nan 0.000 0.438 58 A N 0.308 122.887 122.820 -0.402 0.000 1.902 58 A HA -0.129 4.191 4.320 0.000 0.000 0.217 58 A C 2.424 179.882 177.584 -0.210 0.000 1.181 58 A CA 1.582 53.466 52.037 -0.256 0.000 0.623 58 A CB -0.606 18.246 19.000 -0.246 0.000 0.818 58 A HN 0.212 nan 8.150 nan 0.000 0.443 59 V N -1.190 118.535 119.914 -0.316 0.000 2.307 59 V HA -0.256 3.864 4.120 0.000 0.000 0.245 59 V C 2.404 178.414 176.094 -0.139 0.000 1.045 59 V CA 1.849 64.021 62.300 -0.214 0.000 1.024 59 V CB -1.183 30.403 31.823 -0.395 0.000 0.651 59 V HN 0.639 nan 8.190 nan 0.000 0.449 60 Y N 0.753 120.955 120.300 -0.163 0.000 2.274 60 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 60 Y C 2.616 178.435 175.900 -0.135 0.000 1.145 60 Y CA 0.999 58.993 58.100 -0.176 0.000 1.203 60 Y CB -0.949 37.404 38.460 -0.179 0.000 0.984 60 Y HN 0.345 nan 8.280 nan 0.000 0.533 61 Q N -0.401 119.400 119.800 0.002 0.000 2.123 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 61 Q C 2.165 178.104 176.000 -0.102 0.000 0.966 61 Q CA 1.266 57.046 55.803 -0.038 0.000 0.845 61 Q CB -0.048 28.662 28.738 -0.047 0.000 0.907 61 Q HN 0.132 nan 8.270 nan 0.000 0.439 62 K N 0.206 120.489 120.400 -0.195 0.000 2.103 62 K HA -0.050 4.270 4.320 0.000 0.000 0.204 62 K C -0.319 175.920 176.600 -0.601 0.000 1.052 62 K CA 0.951 56.974 56.287 -0.441 0.000 0.945 62 K CB 0.285 32.416 32.500 -0.616 0.000 0.722 62 K HN 0.005 nan 8.250 nan 0.000 0.443 63 F N 1.369 121.323 119.950 0.007 0.000 2.449 63 F HA 0.333 4.860 4.527 0.000 0.000 0.329 63 F C -1.817 173.891 175.800 -0.153 0.000 1.245 63 F CA -2.472 55.527 58.000 -0.002 0.000 1.193 63 F CB 1.530 40.459 39.000 -0.119 0.000 1.425 63 F HN -0.018 nan 8.300 nan 0.000 0.544 64 P HA -0.278 nan 4.420 nan 0.000 0.217 64 P C 1.518 178.806 177.300 -0.020 0.000 1.148 64 P CA 1.789 64.904 63.100 0.026 0.000 0.828 64 P CB -0.232 31.498 31.700 0.050 0.000 0.783 65 Y N 0.752 121.061 120.300 0.016 0.000 2.403 65 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 65 Y C 2.079 177.876 175.900 -0.171 0.000 1.143 65 Y CA 1.447 59.503 58.100 -0.073 0.000 1.257 65 Y CB -2.469 35.957 38.460 -0.056 0.000 0.984 65 Y HN -0.014 nan 8.280 nan 0.000 0.550 66 T N -2.852 111.262 114.554 -0.734 0.000 3.072 66 T HA -0.113 4.237 4.350 0.000 0.000 0.266 66 T C 1.517 175.999 174.700 -0.364 0.000 1.127 66 T CA 1.146 62.891 62.100 -0.592 0.000 1.107 66 T CB -0.882 67.538 68.868 -0.746 0.000 0.910 66 T HN 0.634 nan 8.240 nan 0.000 0.513 67 T N -0.938 113.419 114.554 -0.329 0.000 3.044 67 T HA 0.101 4.451 4.350 0.000 0.000 0.250 67 T C 1.853 176.427 174.700 -0.211 0.000 1.081 67 T CA 0.787 62.682 62.100 -0.342 0.000 1.040 67 T CB -0.158 68.499 68.868 -0.350 0.000 0.962 67 T HN 0.562 nan 8.240 nan 0.000 0.506 68 T N -1.615 112.842 114.554 -0.162 0.000 2.964 68 T HA 0.416 4.766 4.350 0.000 0.000 0.250 68 T C 0.626 175.270 174.700 -0.093 0.000 0.982 68 T CA -0.492 61.546 62.100 -0.104 0.000 0.959 68 T CB -0.365 68.461 68.868 -0.070 0.000 1.141 68 T HN 0.299 nan 8.240 nan 0.000 0.494 69 M N 3.069 122.571 119.600 -0.163 0.000 2.252 69 M HA 0.168 4.648 4.480 0.000 0.000 0.348 69 M C 0.131 176.405 176.300 -0.044 0.000 1.334 69 M CA -0.141 55.032 55.300 -0.211 0.000 1.071 69 M CB 0.689 32.937 32.600 -0.587 0.000 1.763 69 M HN 0.179 nan 8.290 nan 0.000 0.452 70 Q N 3.175 123.004 119.800 0.049 0.000 2.313 70 Q HA 0.478 4.818 4.340 0.000 0.000 0.266 70 Q C -0.552 175.629 176.000 0.301 0.000 0.989 70 Q CA 0.774 56.659 55.803 0.137 0.000 0.890 70 Q CB 1.012 29.801 28.738 0.084 0.000 1.200 70 Q HN 0.974 nan 8.270 nan 0.000 0.396 71 G N 1.164 110.130 108.800 0.278 0.000 2.306 71 G HA2 -0.091 3.869 3.960 0.000 0.000 0.340 71 G HA3 -0.091 3.869 3.960 0.000 0.000 0.340 71 G C 0.259 175.236 174.900 0.128 0.000 1.630 71 G CA -0.032 45.211 45.100 0.237 0.000 0.937 71 G HN 0.562 nan 8.290 nan 0.000 0.693 72 S N 0.213 115.944 115.700 0.052 0.000 2.474 72 S HA -0.150 4.320 4.470 0.000 0.000 0.235 72 S C 1.889 176.480 174.600 -0.014 0.000 0.997 72 S CA 1.717 59.936 58.200 0.031 0.000 0.949 72 S CB -0.025 63.203 63.200 0.047 0.000 0.766 72 S HN 1.052 nan 8.310 nan 0.000 0.517 73 Q N -0.179 119.541 119.800 -0.132 0.000 2.451 73 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 73 Q C -0.490 175.370 176.000 -0.233 0.000 0.947 73 Q CA 0.261 55.965 55.803 -0.164 0.000 0.937 73 Q CB -0.436 28.174 28.738 -0.212 0.000 1.025 73 Q HN 0.641 nan 8.270 nan 0.000 0.511 74 Y N 0.150 120.498 120.300 0.080 0.000 2.488 74 Y HA 0.563 5.113 4.550 0.000 0.000 0.325 74 Y C 0.699 176.521 175.900 -0.130 0.000 1.204 74 Y CA -1.120 56.938 58.100 -0.070 0.000 1.229 74 Y CB 1.169 39.607 38.460 -0.037 0.000 1.274 74 Y HN 0.015 nan 8.280 nan 0.000 0.493 75 A N 0.173 122.957 122.820 -0.059 0.000 2.929 75 A HA 0.251 4.571 4.320 0.000 0.000 0.279 75 A C 0.585 178.044 177.584 -0.209 0.000 1.418 75 A CA 0.157 52.103 52.037 -0.152 0.000 1.035 75 A CB -1.286 17.589 19.000 -0.208 0.000 1.047 75 A HN 0.651 nan 8.150 nan 0.000 0.609 76 S N -1.493 114.153 115.700 -0.089 0.000 2.597 76 S HA 0.248 4.718 4.470 0.000 0.000 0.224 76 S C 0.549 175.106 174.600 -0.071 0.000 0.955 76 S CA 0.295 58.436 58.200 -0.098 0.000 0.933 76 S CB -0.096 63.081 63.200 -0.038 0.000 0.788 76 S HN 0.489 nan 8.310 nan 0.000 0.488 77 T N 1.374 115.889 114.554 -0.064 0.000 2.883 77 T HA 0.484 4.834 4.350 0.000 0.000 0.296 77 T C -2.368 172.298 174.700 -0.057 0.000 1.117 77 T CA -1.854 60.219 62.100 -0.046 0.000 1.006 77 T CB 1.796 70.654 68.868 -0.015 0.000 1.191 77 T HN -0.172 nan 8.240 nan 0.000 0.508 78 P HA -0.031 nan 4.420 nan 0.000 0.218 78 P C 0.709 177.988 177.300 -0.035 0.000 1.149 78 P CA 1.223 64.297 63.100 -0.043 0.000 0.817 78 P CB 0.316 31.997 31.700 -0.033 0.000 0.785 79 E N 0.240 120.424 120.200 -0.025 0.000 2.072 79 E HA -0.070 4.280 4.350 0.000 0.000 0.191 79 E C 2.408 178.994 176.600 -0.023 0.000 0.985 79 E CA 1.605 57.993 56.400 -0.020 0.000 0.801 79 E CB -1.380 28.314 29.700 -0.010 0.000 0.750 79 E HN 0.293 nan 8.360 nan 0.000 0.452 80 G N 0.952 109.737 108.800 -0.025 0.000 2.408 80 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 80 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 80 G C 1.311 176.193 174.900 -0.031 0.000 1.150 80 G CA 0.606 45.691 45.100 -0.026 0.000 0.776 80 G HN 0.162 nan 8.290 nan 0.000 0.542 81 K N 0.664 121.035 120.400 -0.048 0.000 2.097 81 K HA 0.061 4.381 4.320 0.000 0.000 0.206 81 K C 2.905 179.505 176.600 0.000 0.000 1.049 81 K CA 0.978 57.251 56.287 -0.025 0.000 0.933 81 K CB -0.186 32.272 32.500 -0.070 0.000 0.717 81 K HN 0.261 nan 8.250 nan 0.000 0.442 82 A N 2.017 124.823 122.820 -0.022 0.000 1.898 82 A HA -0.152 4.168 4.320 0.000 0.000 0.216 82 A C 1.948 179.503 177.584 -0.048 0.000 1.181 82 A CA 1.293 53.311 52.037 -0.031 0.000 0.620 82 A CB -0.174 18.806 19.000 -0.032 0.000 0.819 82 A HN 0.062 nan 8.150 nan 0.000 0.442 83 K N -0.501 119.874 120.400 -0.042 0.000 2.063 83 K HA -0.158 4.162 4.320 0.000 0.000 0.208 83 K C 2.148 178.723 176.600 -0.042 0.000 1.048 83 K CA 1.333 57.588 56.287 -0.053 0.000 0.928 83 K CB -1.125 31.357 32.500 -0.031 0.000 0.713 83 K HN 0.562 nan 8.250 nan 0.000 0.442 84 C N 0.855 120.148 119.300 -0.010 0.000 2.432 84 C HA -0.039 4.421 4.460 0.000 0.000 0.277 84 C C 2.854 177.825 174.990 -0.031 0.000 1.249 84 C CA 1.098 60.114 59.018 -0.002 0.000 1.725 84 C CB -0.933 26.811 27.740 0.005 0.000 2.028 84 C HN 0.548 nan 8.230 nan 0.000 0.477 85 A N 0.171 122.968 122.820 -0.038 0.000 1.933 85 A HA -0.212 4.108 4.320 0.000 0.000 0.218 85 A C 2.343 179.870 177.584 -0.095 0.000 1.175 85 A CA 1.826 53.829 52.037 -0.057 0.000 0.628 85 A CB -0.759 18.218 19.000 -0.038 0.000 0.814 85 A HN 0.739 nan 8.150 nan 0.000 0.444 86 R N -0.258 120.148 120.500 -0.156 0.000 2.070 86 R HA -0.186 4.154 4.340 0.000 0.000 0.233 86 R C 1.526 177.519 176.300 -0.512 0.000 1.137 86 R CA 2.035 57.925 56.100 -0.349 0.000 0.945 86 R CB -0.463 29.604 30.300 -0.389 0.000 0.845 86 R HN 0.443 nan 8.270 nan 0.000 0.430 87 D N 0.664 120.899 120.400 -0.275 0.000 2.104 87 D HA -0.177 4.463 4.640 0.000 0.000 0.194 87 D C 1.943 178.391 176.300 0.247 0.000 0.994 87 D CA 1.137 55.134 54.000 -0.005 0.000 0.830 87 D CB -0.225 40.772 40.800 0.327 0.000 0.959 87 D HN 0.227 nan 8.370 nan 0.000 0.452 88 I N 0.930 121.608 120.570 0.180 0.000 2.208 88 I HA -0.155 4.015 4.170 0.000 0.000 0.245 88 I C 2.526 178.753 176.117 0.184 0.000 1.097 88 I CA 1.310 62.722 61.300 0.187 0.000 1.363 88 I CB -1.611 36.405 38.000 0.027 0.000 1.051 88 I HN 0.014 nan 8.210 nan 0.000 0.413 89 G N -0.189 108.658 108.800 0.078 0.000 2.422 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 89 G C 1.587 176.605 174.900 0.196 0.000 1.146 89 G CA 0.339 45.492 45.100 0.089 0.000 0.769 89 G HN 0.215 nan 8.290 nan 0.000 0.547 90 Y N -0.021 120.316 120.300 0.061 0.000 2.145 90 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 90 Y C 2.611 178.489 175.900 -0.037 0.000 1.145 90 Y CA 0.245 58.333 58.100 -0.020 0.000 1.148 90 Y CB -1.195 37.239 38.460 -0.043 0.000 0.981 90 Y HN 0.275 nan 8.280 nan 0.000 0.507 91 Y N -0.867 119.542 120.300 0.182 0.000 2.128 91 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 91 Y C 2.505 178.446 175.900 0.070 0.000 1.154 91 Y CA 1.451 59.623 58.100 0.118 0.000 1.149 91 Y CB -0.829 37.718 38.460 0.144 0.000 0.976 91 Y HN 0.072 nan 8.280 nan 0.000 0.505 92 L N 0.319 121.676 121.223 0.223 0.000 2.046 92 L HA -0.178 4.162 4.340 0.000 0.000 0.208 92 L C 2.504 179.368 176.870 -0.010 0.000 1.077 92 L CA 1.710 56.620 54.840 0.117 0.000 0.747 92 L CB -0.615 41.506 42.059 0.104 0.000 0.896 92 L HN 0.077 nan 8.230 nan 0.000 0.432 93 R N -1.372 119.079 120.500 -0.081 0.000 2.091 93 R HA -0.180 4.160 4.340 0.000 0.000 0.238 93 R C 2.154 178.092 176.300 -0.602 0.000 1.136 93 R CA 1.813 57.706 56.100 -0.346 0.000 0.959 93 R CB -0.143 29.959 30.300 -0.331 0.000 0.856 93 R HN 0.283 nan 8.270 nan 0.000 0.437 94 M N 0.807 120.205 119.600 -0.336 0.000 2.117 94 M HA -0.146 4.334 4.480 0.000 0.000 0.262 94 M C 2.358 178.607 176.300 -0.086 0.000 1.065 94 M CA 1.467 56.655 55.300 -0.187 0.000 1.114 94 M CB -0.864 31.702 32.600 -0.056 0.000 1.361 94 M HN 0.365 nan 8.290 nan 0.000 0.408 95 I N -1.316 119.237 120.570 -0.028 0.000 2.286 95 I HA -0.212 3.958 4.170 0.000 0.000 0.248 95 I C 2.372 178.453 176.117 -0.060 0.000 1.115 95 I CA 1.963 63.269 61.300 0.010 0.000 1.392 95 I CB -1.246 36.825 38.000 0.119 0.000 1.065 95 I HN 0.295 nan 8.210 nan 0.000 0.418 96 T N -1.031 113.480 114.554 -0.071 0.000 2.821 96 T HA -0.185 4.165 4.350 0.000 0.000 0.267 96 T C 1.909 176.640 174.700 0.052 0.000 1.046 96 T CA 1.193 63.275 62.100 -0.030 0.000 1.139 96 T CB -0.798 68.051 68.868 -0.031 0.000 0.871 96 T HN 0.426 nan 8.240 nan 0.000 0.454 97 Y N 1.170 121.438 120.300 -0.052 0.000 2.181 97 Y HA 0.044 4.594 4.550 0.000 0.000 0.288 97 Y C 3.211 179.018 175.900 -0.155 0.000 1.146 97 Y CA -0.751 57.314 58.100 -0.059 0.000 1.164 97 Y CB -1.434 37.027 38.460 0.003 0.000 0.982 97 Y HN 0.353 nan 8.280 nan 0.000 0.515 98 C N -0.241 118.991 119.300 -0.114 0.000 2.429 98 C HA -0.163 4.297 4.460 0.000 0.000 0.277 98 C C 2.903 177.541 174.990 -0.586 0.000 1.262 98 C CA 0.693 59.418 59.018 -0.488 0.000 1.733 98 C CB -1.465 25.720 27.740 -0.924 0.000 2.010 98 C HN 0.470 nan 8.230 nan 0.000 0.483 99 L N 0.186 121.164 121.223 -0.409 0.000 2.046 99 L HA -0.120 4.220 4.340 0.000 0.000 0.208 99 L C 2.582 179.422 176.870 -0.050 0.000 1.077 99 L CA 1.159 55.904 54.840 -0.158 0.000 0.747 99 L CB -0.653 41.393 42.059 -0.022 0.000 0.896 99 L HN 0.191 nan 8.230 nan 0.000 0.432 100 V N -0.048 119.852 119.914 -0.023 0.000 2.358 100 V HA -0.250 3.870 4.120 0.000 0.000 0.246 100 V C 2.563 178.656 176.094 -0.000 0.000 1.047 100 V CA 1.856 64.165 62.300 0.014 0.000 1.035 100 V CB -0.716 31.136 31.823 0.048 0.000 0.658 100 V HN 0.484 nan 8.190 nan 0.000 0.452 101 A N -0.830 121.969 122.820 -0.035 0.000 2.123 101 A HA 0.354 4.674 4.320 0.000 0.000 0.214 101 A C 1.997 179.568 177.584 -0.022 0.000 1.152 101 A CA 1.099 53.115 52.037 -0.035 0.000 0.728 101 A CB -0.408 18.553 19.000 -0.065 0.000 0.814 101 A HN 1.253 nan 8.150 nan 0.000 0.464 102 G N -2.382 106.402 108.800 -0.027 0.000 2.147 102 G HA2 0.194 4.154 3.960 0.000 0.000 0.244 102 G HA3 0.194 4.154 3.960 0.000 0.000 0.244 102 G C 0.594 175.533 174.900 0.066 0.000 1.005 102 G CA 0.451 45.577 45.100 0.043 0.000 0.713 102 G HN 1.815 nan 8.290 nan 0.000 0.515 103 G N -2.488 106.301 108.800 -0.019 0.000 2.608 103 G HA2 0.705 4.665 3.960 0.000 0.000 0.291 103 G HA3 0.705 4.665 3.960 0.000 0.000 0.291 103 G C 0.622 175.462 174.900 -0.100 0.000 1.425 103 G CA 0.815 45.925 45.100 0.016 0.000 0.787 103 G HN 1.183 nan 8.290 nan 0.000 0.484 104 T N -2.132 112.375 114.554 -0.077 0.000 3.113 104 T HA 0.169 4.519 4.350 0.000 0.000 0.256 104 T C 2.377 177.010 174.700 -0.112 0.000 1.131 104 T CA 1.609 63.600 62.100 -0.181 0.000 1.074 104 T CB -0.061 68.506 68.868 -0.501 0.000 0.944 104 T HN 1.158 nan 8.240 nan 0.000 0.516 105 G N 3.059 111.793 108.800 -0.109 0.000 2.649 105 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 105 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 105 G C -0.555 174.225 174.900 -0.200 0.000 1.189 105 G CA 1.151 46.174 45.100 -0.129 0.000 0.777 105 G HN 0.461 nan 8.290 nan 0.000 0.602 106 P HA -0.141 nan 4.420 nan 0.000 0.214 106 P C 2.117 179.326 177.300 -0.151 0.000 1.163 106 P CA 1.505 64.474 63.100 -0.218 0.000 0.889 106 P CB -0.166 31.571 31.700 0.061 0.000 0.790 107 M N -0.882 118.706 119.600 -0.020 0.000 2.132 107 M HA -0.150 4.330 4.480 0.000 0.000 0.263 107 M C 1.245 177.561 176.300 0.027 0.000 1.065 107 M CA 1.859 57.186 55.300 0.046 0.000 1.122 107 M CB -0.456 32.227 32.600 0.138 0.000 1.365 107 M HN -0.186 nan 8.290 nan 0.000 0.411 108 D N 0.616 121.034 120.400 0.030 0.000 2.104 108 D HA -0.192 4.448 4.640 0.000 0.000 0.194 108 D C 1.839 178.106 176.300 -0.056 0.000 0.994 108 D CA 1.675 55.694 54.000 0.033 0.000 0.830 108 D CB -0.361 40.461 40.800 0.036 0.000 0.959 108 D HN 0.578 nan 8.370 nan 0.000 0.452 109 E N -0.549 119.538 120.200 -0.187 0.000 2.086 109 E HA -0.104 4.246 4.350 0.000 0.000 0.190 109 E C 1.924 178.452 176.600 -0.121 0.000 0.975 109 E CA 0.590 56.852 56.400 -0.229 0.000 0.813 109 E CB -0.117 29.327 29.700 -0.427 0.000 0.768 109 E HN 0.378 nan 8.360 nan 0.000 0.457 110 Y N -0.096 120.185 120.300 -0.031 0.000 2.517 110 Y HA 0.139 4.689 4.550 0.000 0.000 0.281 110 Y C 1.884 177.722 175.900 -0.104 0.000 1.125 110 Y CA 0.255 58.316 58.100 -0.065 0.000 1.283 110 Y CB 0.031 38.456 38.460 -0.058 0.000 1.042 110 Y HN 0.008 nan 8.280 nan 0.000 0.547 111 L N -2.133 119.107 121.223 0.029 0.000 2.678 111 L HA 0.134 4.474 4.340 0.000 0.000 0.211 111 L C 1.635 178.463 176.870 -0.069 0.000 1.043 111 L CA 0.299 55.093 54.840 -0.078 0.000 0.881 111 L CB 0.040 41.979 42.059 -0.201 0.000 1.361 111 L HN -0.159 nan 8.230 nan 0.000 0.484 112 I N 1.637 122.189 120.570 -0.031 0.000 2.286 112 I HA -0.027 4.143 4.170 0.000 0.000 0.245 112 I C 1.502 177.613 176.117 -0.009 0.000 1.104 112 I CA 0.833 62.124 61.300 -0.015 0.000 1.397 112 I CB -1.507 36.500 38.000 0.013 0.000 1.072 112 I HN 0.222 nan 8.210 nan 0.000 0.417 113 A N 0.736 123.554 122.820 -0.004 0.000 2.522 113 A HA 0.406 4.726 4.320 0.000 0.000 0.256 113 A C 1.493 179.080 177.584 0.004 0.000 1.086 113 A CA 0.715 52.752 52.037 -0.000 0.000 0.763 113 A CB -0.520 18.479 19.000 -0.002 0.000 1.024 113 A HN 0.778 nan 8.150 nan 0.000 0.502 114 G N 1.457 110.261 108.800 0.007 0.000 2.179 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 114 G C 0.842 175.753 174.900 0.019 0.000 0.977 114 G CA 0.701 45.811 45.100 0.016 0.000 0.641 114 G HN 1.441 nan 8.290 nan 0.000 0.533 115 L N 2.232 123.458 121.223 0.005 0.000 1.990 115 L HA -0.042 4.298 4.340 0.000 0.000 0.213 115 L C 3.025 179.903 176.870 0.013 0.000 1.072 115 L CA 3.566 58.406 54.840 0.000 0.000 0.755 115 L CB -0.850 41.202 42.059 -0.012 0.000 0.889 115 L HN 0.811 nan 8.230 nan 0.000 0.432 116 S N -1.251 114.453 115.700 0.008 0.000 2.370 116 S HA -0.222 4.248 4.470 0.000 0.000 0.226 116 S C 1.811 176.419 174.600 0.012 0.000 1.033 116 S CA 1.241 59.444 58.200 0.006 0.000 1.011 116 S CB -0.761 62.437 63.200 -0.002 0.000 0.852 116 S HN 0.553 nan 8.310 nan 0.000 0.457 117 E N 1.315 121.525 120.200 0.017 0.000 2.077 117 E HA -0.014 4.336 4.350 0.000 0.000 0.193 117 E C 2.062 178.690 176.600 0.046 0.000 0.989 117 E CA 1.089 57.500 56.400 0.017 0.000 0.800 117 E CB -0.365 29.346 29.700 0.018 0.000 0.746 117 E HN 0.436 nan 8.360 nan 0.000 0.452 118 I N 1.383 122.009 120.570 0.093 0.000 2.142 118 I HA -0.224 3.946 4.170 0.000 0.000 0.240 118 I C 1.629 177.884 176.117 0.231 0.000 1.078 118 I CA 1.244 62.670 61.300 0.210 0.000 1.343 118 I CB -1.302 36.802 38.000 0.173 0.000 1.046 118 I HN 0.134 nan 8.210 nan 0.000 0.405 119 N N 0.430 119.201 118.700 0.119 0.000 2.166 119 N HA -0.159 4.581 4.740 0.000 0.000 0.186 119 N C 2.092 177.633 175.510 0.052 0.000 1.019 119 N CA 1.569 54.675 53.050 0.094 0.000 0.856 119 N CB -0.398 38.110 38.487 0.035 0.000 0.993 119 N HN 0.301 nan 8.380 nan 0.000 0.426 120 S N 0.008 115.719 115.700 0.018 0.000 2.355 120 S HA -0.085 4.385 4.470 0.000 0.000 0.222 120 S C 1.878 176.449 174.600 -0.050 0.000 1.031 120 S CA 1.655 59.842 58.200 -0.022 0.000 0.993 120 S CB -0.511 62.672 63.200 -0.029 0.000 0.859 120 S HN 0.328 nan 8.310 nan 0.000 0.453 121 T N 1.037 115.540 114.554 -0.085 0.000 2.720 121 T HA -0.022 4.328 4.350 0.000 0.000 0.268 121 T C 0.964 175.440 174.700 -0.374 0.000 1.037 121 T CA 1.475 63.415 62.100 -0.267 0.000 1.144 121 T CB -0.424 68.194 68.868 -0.416 0.000 0.864 121 T HN 0.479 nan 8.240 nan 0.000 0.444 122 F N 0.891 120.842 119.950 0.000 0.000 2.693 122 F HA 0.281 4.808 4.527 0.000 0.000 0.303 122 F C 0.791 176.584 175.800 -0.011 0.000 1.097 122 F CA -0.606 57.398 58.000 0.006 0.000 1.330 122 F CB -0.310 38.710 39.000 0.034 0.000 1.067 122 F HN 0.025 nan 8.300 nan 0.000 0.565 123 D N 1.509 121.953 120.400 0.073 0.000 2.689 123 D HA -0.213 4.427 4.640 0.000 0.000 0.237 123 D C -0.701 175.575 176.300 -0.039 0.000 1.148 123 D CA 0.461 54.460 54.000 -0.003 0.000 0.656 123 D CB -1.033 39.757 40.800 -0.016 0.000 1.050 123 D HN 0.216 nan 8.370 nan 0.000 0.426 124 L N 0.250 121.461 121.223 -0.020 0.000 2.295 124 L HA 0.416 4.756 4.340 0.000 0.000 0.285 124 L C 0.808 177.396 176.870 -0.470 0.000 1.035 124 L CA -0.849 53.930 54.840 -0.102 0.000 0.806 124 L CB 1.848 44.086 42.059 0.298 0.000 1.214 124 L HN 0.040 nan 8.230 nan 0.000 0.426 125 S N 3.154 118.013 115.700 -1.402 0.000 2.465 125 S HA 0.304 4.774 4.470 0.000 0.000 0.279 125 S C -1.639 172.634 174.600 -0.545 0.000 1.201 125 S CA -1.378 56.138 58.200 -1.140 0.000 1.053 125 S CB 1.210 63.324 63.200 -1.811 0.000 0.953 125 S HN 0.365 nan 8.310 nan 0.000 0.488 126 P HA -0.140 nan 4.420 nan 0.000 0.216 126 P C 1.681 178.999 177.300 0.031 0.000 1.150 126 P CA 1.346 64.469 63.100 0.039 0.000 0.843 126 P CB -0.052 31.649 31.700 0.002 0.000 0.787 127 S N -2.155 113.478 115.700 -0.112 0.000 2.419 127 S HA -0.205 4.265 4.470 0.000 0.000 0.235 127 S C 1.735 176.402 174.600 0.112 0.000 1.019 127 S CA 0.870 59.074 58.200 0.005 0.000 0.982 127 S CB -1.528 61.661 63.200 -0.018 0.000 0.789 127 S HN 0.129 nan 8.310 nan 0.000 0.490 128 W N 1.205 122.346 121.300 -0.264 0.000 2.378 128 W HA 0.084 4.744 4.660 0.000 0.000 0.313 128 W C 2.215 178.530 176.519 -0.340 0.000 1.197 128 W CA 0.191 57.317 57.345 -0.364 0.000 1.304 128 W CB -1.685 27.402 29.460 -0.622 0.000 1.148 128 W HN 0.383 nan 8.180 nan 0.000 0.494 129 Y N -0.041 120.331 120.300 0.121 0.000 2.293 129 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 129 Y C 2.470 178.297 175.900 -0.122 0.000 1.137 129 Y CA 1.051 59.073 58.100 -0.129 0.000 1.202 129 Y CB -1.182 37.106 38.460 -0.285 0.000 0.990 129 Y HN -0.143 nan 8.280 nan 0.000 0.537 130 I N -0.267 120.373 120.570 0.115 0.000 2.226 130 I HA -0.248 3.922 4.170 0.000 0.000 0.245 130 I C 2.417 178.595 176.117 0.101 0.000 1.100 130 I CA 1.550 62.909 61.300 0.098 0.000 1.374 130 I CB -0.191 37.878 38.000 0.115 0.000 1.057 130 I HN 0.145 nan 8.210 nan 0.000 0.413 131 E N 1.458 121.746 120.200 0.147 0.000 2.110 131 E HA -0.185 4.165 4.350 0.000 0.000 0.193 131 E C 2.101 178.745 176.600 0.074 0.000 0.988 131 E CA 1.631 58.109 56.400 0.131 0.000 0.804 131 E CB -0.139 29.687 29.700 0.211 0.000 0.745 131 E HN 0.410 nan 8.360 nan 0.000 0.458 132 A N 0.322 123.151 122.820 0.015 0.000 1.902 132 A HA -0.115 4.205 4.320 0.000 0.000 0.217 132 A C 2.296 179.919 177.584 0.066 0.000 1.181 132 A CA 1.403 53.429 52.037 -0.018 0.000 0.623 132 A CB -0.721 18.218 19.000 -0.102 0.000 0.818 132 A HN 0.334 nan 8.150 nan 0.000 0.443 133 L N -0.722 120.527 121.223 0.043 0.000 2.093 133 L HA -0.185 4.155 4.340 0.000 0.000 0.208 133 L C 2.535 179.467 176.870 0.102 0.000 1.085 133 L CA 1.581 56.469 54.840 0.081 0.000 0.755 133 L CB -0.382 41.717 42.059 0.065 0.000 0.904 133 L HN 0.335 nan 8.230 nan 0.000 0.435 134 K N -0.902 119.553 120.400 0.091 0.000 2.097 134 K HA -0.226 4.094 4.320 0.000 0.000 0.206 134 K C 2.119 178.754 176.600 0.058 0.000 1.049 134 K CA 1.520 57.848 56.287 0.068 0.000 0.933 134 K CB -0.271 32.266 32.500 0.062 0.000 0.717 134 K HN 0.204 nan 8.250 nan 0.000 0.442 135 Y N 1.635 121.923 120.300 -0.019 0.000 2.200 135 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 135 Y C 1.802 177.684 175.900 -0.031 0.000 1.137 135 Y CA 1.201 59.280 58.100 -0.035 0.000 1.163 135 Y CB -0.086 38.347 38.460 -0.046 0.000 0.988 135 Y HN -0.075 nan 8.280 nan 0.000 0.518 136 I N 0.394 121.070 120.570 0.176 0.000 2.226 136 I HA -0.311 3.859 4.170 0.000 0.000 0.245 136 I C 2.528 178.647 176.117 0.002 0.000 1.100 136 I CA 1.833 63.210 61.300 0.128 0.000 1.374 136 I CB -0.433 37.682 38.000 0.192 0.000 1.057 136 I HN 0.159 nan 8.210 nan 0.000 0.413 137 K N 1.485 121.888 120.400 0.005 0.000 2.057 137 K HA -0.171 4.149 4.320 0.000 0.000 0.207 137 K C 2.138 178.512 176.600 -0.377 0.000 1.049 137 K CA 1.566 57.819 56.287 -0.056 0.000 0.931 137 K CB -0.119 32.398 32.500 0.028 0.000 0.714 137 K HN 0.281 nan 8.250 nan 0.000 0.440 138 A N 0.807 123.447 122.820 -0.300 0.000 2.014 138 A HA -0.047 4.273 4.320 0.000 0.000 0.218 138 A C 1.141 178.466 177.584 -0.432 0.000 1.163 138 A CA 1.211 53.047 52.037 -0.334 0.000 0.652 138 A CB -0.095 18.747 19.000 -0.263 0.000 0.808 138 A HN 0.408 nan 8.150 nan 0.000 0.449 139 N N -0.284 118.115 118.700 -0.502 0.000 2.238 139 N HA 0.099 4.839 4.740 0.000 0.000 0.235 139 N C -0.337 175.043 175.510 -0.216 0.000 1.209 139 N CA -0.036 52.769 53.050 -0.408 0.000 0.879 139 N CB 0.238 38.365 38.487 -0.600 0.000 1.136 139 N HN 0.781 nan 8.380 nan 0.000 0.517 144 L N 2.154 123.592 121.223 0.360 0.000 2.453 144 L HA 0.659 4.999 4.340 0.000 0.000 0.261 144 L C 0.982 177.934 176.870 0.136 0.000 1.179 144 L CA 0.144 55.054 54.840 0.116 0.000 0.813 144 L CB 1.344 43.315 42.059 -0.148 0.000 1.110 144 L HN 0.281 nan 8.230 nan 0.000 0.466 145 T N -1.572 113.020 114.554 0.064 0.000 2.865 145 T HA 0.753 5.103 4.350 0.000 0.000 0.294 145 T C 0.110 174.830 174.700 0.032 0.000 1.119 145 T CA -0.164 61.970 62.100 0.056 0.000 1.007 145 T CB 1.666 70.558 68.868 0.041 0.000 1.225 145 T HN 1.107 nan 8.240 nan 0.000 0.515 146 G N 1.112 109.929 108.800 0.029 0.000 2.569 146 G HA2 -0.237 3.723 3.960 0.000 0.000 0.259 146 G HA3 -0.237 3.723 3.960 0.000 0.000 0.259 146 G C 0.642 175.552 174.900 0.016 0.000 1.263 146 G CA 0.543 45.655 45.100 0.020 0.000 0.928 146 G HN 0.837 nan 8.290 nan 0.000 0.572 147 Q N -0.379 119.428 119.800 0.012 0.000 2.291 147 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 147 Q C 3.055 179.058 176.000 0.004 0.000 0.976 147 Q CA 2.309 58.117 55.803 0.009 0.000 0.875 147 Q CB -0.778 27.967 28.738 0.011 0.000 0.927 147 Q HN 1.034 nan 8.270 nan 0.000 0.450 148 A N 0.916 123.735 122.820 -0.001 0.000 1.898 148 A HA -0.047 4.273 4.320 0.000 0.000 0.216 148 A C 2.305 179.856 177.584 -0.056 0.000 1.181 148 A CA 1.701 53.728 52.037 -0.018 0.000 0.620 148 A CB -0.528 18.459 19.000 -0.020 0.000 0.819 148 A HN 0.352 nan 8.150 nan 0.000 0.442 149 A N -0.409 122.385 122.820 -0.042 0.000 1.930 149 A HA 0.252 4.572 4.320 0.000 0.000 0.217 149 A C 1.404 178.987 177.584 -0.001 0.000 1.175 149 A CA 1.071 53.081 52.037 -0.046 0.000 0.627 149 A CB -0.864 18.189 19.000 0.090 0.000 0.815 149 A HN 0.312 nan 8.150 nan 0.000 0.443 162 A N 2.128 124.966 122.820 0.029 0.000 1.883 162 A HA -0.213 4.107 4.320 0.000 0.000 0.217 162 A C 1.749 179.393 177.584 0.101 0.000 1.186 162 A CA 2.128 54.192 52.037 0.045 0.000 0.624 162 A CB -0.667 18.213 19.000 -0.199 0.000 0.822 162 A HN 0.188 nan 8.150 nan 0.000 0.444 163 N N 0.380 119.127 118.700 0.079 0.000 2.223 163 N HA -0.068 4.672 4.740 0.000 0.000 0.185 163 N C 1.789 177.328 175.510 0.049 0.000 1.016 163 N CA 1.386 54.503 53.050 0.112 0.000 0.863 163 N CB -0.588 37.970 38.487 0.118 0.000 0.983 163 N HN 0.500 nan 8.380 nan 0.000 0.429 164 A N 0.276 123.062 122.820 -0.057 0.000 1.902 164 A HA -0.145 4.175 4.320 0.000 0.000 0.217 164 A C 1.721 179.194 177.584 -0.185 0.000 1.181 164 A CA 1.138 53.061 52.037 -0.190 0.000 0.623 164 A CB -0.801 17.955 19.000 -0.407 0.000 0.818 164 A HN 0.278 nan 8.150 nan 0.000 0.443 165 Y N -0.440 119.913 120.300 0.089 0.000 2.395 165 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 165 Y C 2.231 178.248 175.900 0.196 0.000 1.123 165 Y CA 0.206 58.381 58.100 0.125 0.000 1.227 165 Y CB -0.176 38.326 38.460 0.070 0.000 1.012 165 Y HN 0.172 nan 8.280 nan 0.000 0.552 166 I N 0.050 120.788 120.570 0.280 0.000 2.202 166 I HA -0.246 3.924 4.170 0.000 0.000 0.242 166 I C 1.648 177.891 176.117 0.209 0.000 1.091 166 I CA 1.416 62.861 61.300 0.242 0.000 1.368 166 I CB -1.034 37.088 38.000 0.203 0.000 1.058 166 I HN 0.204 nan 8.210 nan 0.000 0.410 167 D N -0.280 120.220 120.400 0.167 0.000 2.219 167 D HA -0.224 4.416 4.640 0.000 0.000 0.205 167 D C 2.062 178.459 176.300 0.161 0.000 0.970 167 D CA 0.955 55.035 54.000 0.132 0.000 0.851 167 D CB -0.268 40.586 40.800 0.090 0.000 0.943 167 D HN 0.357 nan 8.370 nan 0.000 0.488 168 Y N 1.627 121.976 120.300 0.081 0.000 2.200 168 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 168 Y C 2.258 178.233 175.900 0.125 0.000 1.137 168 Y CA 1.548 59.703 58.100 0.092 0.000 1.163 168 Y CB -0.261 38.272 38.460 0.122 0.000 0.988 168 Y HN -0.056 nan 8.280 nan 0.000 0.518 169 A N 0.529 123.492 122.820 0.238 0.000 1.877 169 A HA -0.147 4.173 4.320 0.000 0.000 0.216 169 A C 2.197 179.848 177.584 0.112 0.000 1.186 169 A CA 1.756 53.910 52.037 0.195 0.000 0.620 169 A CB -0.953 18.257 19.000 0.350 0.000 0.822 169 A HN 0.474 nan 8.150 nan 0.000 0.443 170 I N 0.854 121.490 120.570 0.108 0.000 2.163 170 I HA -0.255 3.915 4.170 0.000 0.000 0.243 170 I C 2.027 178.161 176.117 0.028 0.000 1.085 170 I CA 1.490 62.834 61.300 0.073 0.000 1.347 170 I CB -1.517 36.528 38.000 0.075 0.000 1.044 170 I HN 0.375 nan 8.210 nan 0.000 0.408 171 N N 1.041 119.735 118.700 -0.009 0.000 2.166 171 N HA -0.119 4.621 4.740 0.000 0.000 0.186 171 N C 1.840 177.294 175.510 -0.094 0.000 1.019 171 N CA 1.541 54.561 53.050 -0.051 0.000 0.856 171 N CB -0.086 38.358 38.487 -0.073 0.000 0.993 171 N HN 0.362 nan 8.380 nan 0.000 0.426 172 A N 0.558 123.286 122.820 -0.154 0.000 2.067 172 A HA 0.002 4.322 4.320 0.000 0.000 0.219 172 A C 2.116 179.676 177.584 -0.040 0.000 1.158 172 A CA 0.750 52.700 52.037 -0.146 0.000 0.661 172 A CB -0.326 18.556 19.000 -0.197 0.000 0.801 172 A HN 0.216 nan 8.150 nan 0.000 0.452 173 L N -0.421 120.806 121.223 0.006 0.000 2.592 173 L HA 0.120 4.460 4.340 0.000 0.000 0.227 173 L C 0.543 177.425 176.870 0.021 0.000 1.127 173 L CA -0.187 54.675 54.840 0.037 0.000 0.884 173 L CB 0.190 42.299 42.059 0.082 0.000 1.065 173 L HN 0.184 nan 8.230 nan 0.000 0.457 174 S N 0.000 115.704 115.700 0.007 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.205 58.200 0.008 0.000 1.107 174 S CB 0.000 63.208 63.200 0.013 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517