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 1dwk_1_J DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.007 38.000 0.011 0.000 1.214 3 Q N 4.634 124.439 119.800 0.009 0.000 2.347 3 Q HA 0.621 4.945 4.340 -0.026 0.000 0.271 3 Q C -1.212 174.792 176.000 0.007 0.000 1.064 3 Q CA -0.717 55.090 55.803 0.007 0.000 0.800 3 Q CB 2.332 31.074 28.738 0.007 0.000 1.304 3 Q HN 0.699 nan 8.270 nan 0.000 0.438 4 S N 1.248 116.951 115.700 0.004 0.000 2.570 4 S HA 0.634 5.088 4.470 -0.026 0.000 0.286 4 S C -0.419 174.182 174.600 0.000 0.000 1.099 4 S CA -0.878 57.324 58.200 0.003 0.000 0.913 4 S CB 2.366 65.568 63.200 0.003 0.000 1.085 4 S HN 0.357 nan 8.310 nan 0.000 0.480 5 Q N 0.865 120.664 119.800 -0.002 0.000 2.214 5 Q HA 0.493 4.817 4.340 -0.026 0.000 0.251 5 Q C 0.583 176.580 176.000 -0.005 0.000 0.936 5 Q CA -0.488 55.313 55.803 -0.004 0.000 0.894 5 Q CB 1.701 30.436 28.738 -0.006 0.000 1.252 5 Q HN 0.927 nan 8.270 nan 0.000 0.448 6 I N -2.314 118.253 120.570 -0.005 0.000 4.338 6 I HA 0.357 4.511 4.170 -0.026 0.000 0.329 6 I C 0.014 176.127 176.117 -0.006 0.000 1.378 6 I CA -0.272 61.025 61.300 -0.005 0.000 1.170 6 I CB 0.693 38.691 38.000 -0.004 0.000 1.206 6 I HN 0.225 nan 8.210 nan 0.000 0.432 7 N N 2.256 120.952 118.700 -0.006 0.000 2.448 7 N HA 0.282 5.006 4.740 -0.026 0.000 0.279 7 N C 0.841 176.346 175.510 -0.008 0.000 1.025 7 N CA -0.809 52.237 53.050 -0.007 0.000 0.898 7 N CB 1.536 40.020 38.487 -0.005 0.000 1.303 7 N HN 0.301 nan 8.380 nan 0.000 0.495 8 R N 2.676 123.170 120.500 -0.010 0.000 2.237 8 R HA 0.020 4.345 4.340 -0.026 0.000 0.219 8 R C 0.200 176.493 176.300 -0.011 0.000 1.080 8 R CA 0.770 56.862 56.100 -0.013 0.000 0.995 8 R CB -0.224 30.067 30.300 -0.015 0.000 0.875 8 R HN 0.353 nan 8.270 nan 0.000 0.462 9 N N 1.270 119.965 118.700 -0.008 0.000 2.309 9 N HA -0.074 4.650 4.740 -0.026 0.000 0.182 9 N C 1.642 177.149 175.510 -0.005 0.000 1.018 9 N CA 0.920 53.966 53.050 -0.007 0.000 0.876 9 N CB -0.057 38.427 38.487 -0.005 0.000 0.972 9 N HN 0.237 nan 8.380 nan 0.000 0.434 10 I N 1.123 121.689 120.570 -0.005 0.000 2.142 10 I HA -0.195 3.960 4.170 -0.026 0.000 0.240 10 I C 2.120 178.234 176.117 -0.005 0.000 1.078 10 I CA 1.175 62.472 61.300 -0.004 0.000 1.343 10 I CB -0.735 37.262 38.000 -0.004 0.000 1.046 10 I HN 0.102 nan 8.210 nan 0.000 0.405 11 R N 0.480 120.975 120.500 -0.008 0.000 2.148 11 R HA 0.039 4.364 4.340 -0.026 0.000 0.223 11 R C 2.268 178.563 176.300 -0.009 0.000 1.088 11 R CA 0.635 56.729 56.100 -0.010 0.000 0.985 11 R CB -0.445 29.845 30.300 -0.016 0.000 0.880 11 R HN 0.408 nan 8.270 nan 0.000 0.451 12 L N 0.475 121.692 121.223 -0.009 0.000 2.156 12 L HA -0.128 4.197 4.340 -0.026 0.000 0.208 12 L C 1.606 178.475 176.870 -0.001 0.000 1.095 12 L CA 0.958 55.794 54.840 -0.007 0.000 0.770 12 L CB -0.361 41.693 42.059 -0.008 0.000 0.914 12 L HN 0.006 nan 8.230 nan 0.000 0.439 13 D N 0.218 120.618 120.400 -0.001 0.000 2.144 13 D HA -0.176 4.449 4.640 -0.026 0.000 0.199 13 D C 2.053 178.356 176.300 0.004 0.000 0.984 13 D CA 0.986 54.987 54.000 0.002 0.000 0.834 13 D CB -0.072 40.728 40.800 0.001 0.000 0.955 13 D HN 0.126 nan 8.370 nan 0.000 0.465 14 L N 0.903 122.128 121.223 0.003 0.000 2.046 14 L HA -0.063 4.262 4.340 -0.026 0.000 0.208 14 L C 2.075 178.952 176.870 0.011 0.000 1.077 14 L CA 1.724 56.568 54.840 0.005 0.000 0.747 14 L CB -0.807 41.253 42.059 0.003 0.000 0.896 14 L HN -0.027 nan 8.230 nan 0.000 0.432 15 A N -0.661 122.166 122.820 0.011 0.000 1.908 15 A HA -0.233 4.072 4.320 -0.026 0.000 0.218 15 A C 1.997 179.599 177.584 0.029 0.000 1.181 15 A CA 1.918 53.968 52.037 0.022 0.000 0.627 15 A CB -0.885 18.124 19.000 0.014 0.000 0.818 15 A HN 0.554 nan 8.150 nan 0.000 0.445 16 D N 0.172 120.584 120.400 0.020 0.000 2.123 16 D HA -0.104 4.521 4.640 -0.026 0.000 0.196 16 D C 2.244 178.554 176.300 0.017 0.000 0.992 16 D CA 1.629 55.641 54.000 0.020 0.000 0.833 16 D CB -0.515 40.294 40.800 0.014 0.000 0.954 16 D HN 0.441 nan 8.370 nan 0.000 0.455 17 A N 0.837 123.665 122.820 0.013 0.000 1.902 17 A HA -0.143 4.162 4.320 -0.026 0.000 0.217 17 A C 2.419 180.009 177.584 0.009 0.000 1.181 17 A CA 0.896 52.938 52.037 0.009 0.000 0.623 17 A CB -0.754 18.250 19.000 0.006 0.000 0.818 17 A HN 0.187 nan 8.150 nan 0.000 0.443 18 I N -0.260 120.320 120.570 0.016 0.000 2.163 18 I HA -0.287 3.867 4.170 -0.026 0.000 0.243 18 I C 2.332 178.457 176.117 0.013 0.000 1.085 18 I CA 1.291 62.603 61.300 0.019 0.000 1.347 18 I CB -0.302 37.722 38.000 0.039 0.000 1.044 18 I HN 0.309 nan 8.210 nan 0.000 0.408 19 L N -0.364 120.877 121.223 0.030 0.000 2.141 19 L HA -0.205 4.119 4.340 -0.026 0.000 0.209 19 L C 2.506 179.372 176.870 -0.005 0.000 1.094 19 L CA 0.704 55.557 54.840 0.023 0.000 0.763 19 L CB -0.480 41.614 42.059 0.059 0.000 0.908 19 L HN 0.293 nan 8.230 nan 0.000 0.437 20 L N -0.722 120.501 121.223 -0.000 0.000 2.056 20 L HA -0.172 4.153 4.340 -0.026 0.000 0.207 20 L C 2.730 179.590 176.870 -0.018 0.000 1.078 20 L CA 1.873 56.709 54.840 -0.007 0.000 0.749 20 L CB -0.577 41.481 42.059 -0.002 0.000 0.901 20 L HN 0.143 nan 8.230 nan 0.000 0.433 21 S N -0.666 115.024 115.700 -0.017 0.000 2.368 21 S HA -0.290 4.164 4.470 -0.026 0.000 0.225 21 S C 2.223 176.798 174.600 -0.042 0.000 1.030 21 S CA 1.820 60.005 58.200 -0.024 0.000 0.999 21 S CB -0.381 62.809 63.200 -0.017 0.000 0.844 21 S HN 0.545 nan 8.310 nan 0.000 0.459 22 K N 0.470 120.833 120.400 -0.061 0.000 2.063 22 K HA -0.061 4.243 4.320 -0.026 0.000 0.208 22 K C 2.139 178.678 176.600 -0.101 0.000 1.048 22 K CA 1.335 57.557 56.287 -0.109 0.000 0.928 22 K CB -0.534 31.855 32.500 -0.185 0.000 0.713 22 K HN 0.403 nan 8.250 nan 0.000 0.442 23 A N 1.239 124.014 122.820 -0.074 0.000 1.930 23 A HA -0.123 4.181 4.320 -0.026 0.000 0.217 23 A C 1.875 179.434 177.584 -0.042 0.000 1.175 23 A CA 1.469 53.472 52.037 -0.057 0.000 0.627 23 A CB -0.287 18.692 19.000 -0.035 0.000 0.815 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 K N -0.143 120.236 120.400 -0.035 0.000 2.148 24 K HA -0.092 4.212 4.320 -0.026 0.000 0.204 24 K C 1.640 178.223 176.600 -0.030 0.000 1.050 24 K CA 1.501 57.772 56.287 -0.026 0.000 0.942 24 K CB -0.103 32.384 32.500 -0.021 0.000 0.724 24 K HN 0.401 nan 8.250 nan 0.000 0.446 25 K N 0.515 120.892 120.400 -0.038 0.000 2.459 25 K HA -0.057 4.248 4.320 -0.026 0.000 0.193 25 K C -0.156 176.417 176.600 -0.045 0.000 1.030 25 K CA 0.362 56.626 56.287 -0.039 0.000 1.026 25 K CB 0.182 32.657 32.500 -0.041 0.000 0.809 25 K HN 0.028 nan 8.250 nan 0.000 0.504 26 D N 0.974 121.341 120.400 -0.054 0.000 2.699 26 D HA -0.166 4.458 4.640 -0.026 0.000 0.239 26 D C -1.137 175.121 176.300 -0.071 0.000 1.136 26 D CA 0.546 54.512 54.000 -0.057 0.000 0.668 26 D CB -1.116 39.662 40.800 -0.037 0.000 1.060 26 D HN 0.120 nan 8.370 nan 0.000 0.429 27 L N 0.072 121.232 121.223 -0.104 0.000 2.352 27 L HA 0.561 4.885 4.340 -0.026 0.000 0.269 27 L C 1.071 177.827 176.870 -0.190 0.000 1.034 27 L CA -0.667 54.100 54.840 -0.122 0.000 0.806 27 L CB 1.689 43.672 42.059 -0.127 0.000 1.244 27 L HN 0.200 nan 8.230 nan 0.000 0.447 28 S N -0.317 115.289 115.700 -0.157 0.000 2.651 28 S HA 0.417 4.871 4.470 -0.026 0.000 0.291 28 S C 0.735 175.213 174.600 -0.204 0.000 1.141 28 S CA -0.664 57.431 58.200 -0.176 0.000 1.027 28 S CB 0.946 64.121 63.200 -0.042 0.000 1.043 28 S HN 0.400 nan 8.310 nan 0.000 0.530 29 F N 1.138 121.091 119.950 0.005 0.000 2.126 29 F HA -0.023 4.489 4.527 -0.025 0.000 0.299 29 F C 2.814 178.619 175.800 0.009 0.000 1.096 29 F CA 1.553 59.556 58.000 0.005 0.000 1.255 29 F CB -1.117 37.885 39.000 0.003 0.000 0.997 29 F HN 0.793 nan 8.300 nan 0.000 0.479 30 A N 0.462 123.382 122.820 0.166 0.000 1.908 30 A HA -0.248 4.056 4.320 -0.026 0.000 0.218 30 A C 2.198 179.819 177.584 0.063 0.000 1.181 30 A CA 1.950 54.047 52.037 0.101 0.000 0.627 30 A CB -0.944 18.099 19.000 0.072 0.000 0.818 30 A HN 0.577 nan 8.150 nan 0.000 0.445 31 E N -0.272 119.948 120.200 0.033 0.000 2.152 31 E HA -0.095 4.239 4.350 -0.026 0.000 0.192 31 E C 1.818 178.430 176.600 0.019 0.000 0.983 31 E CA 1.076 57.485 56.400 0.014 0.000 0.818 31 E CB -0.428 29.268 29.700 -0.008 0.000 0.758 31 E HN 0.618 nan 8.360 nan 0.000 0.467 32 I N 1.632 122.215 120.570 0.023 0.000 2.315 32 I HA -0.191 3.963 4.170 -0.026 0.000 0.248 32 I C 2.546 178.701 176.117 0.063 0.000 1.117 32 I CA 1.186 62.507 61.300 0.035 0.000 1.404 32 I CB -0.162 37.860 38.000 0.037 0.000 1.071 32 I HN 0.232 nan 8.210 nan 0.000 0.419 33 A N -0.531 122.339 122.820 0.084 0.000 2.072 33 A HA -0.093 4.212 4.320 -0.026 0.000 0.216 33 A C 0.888 178.507 177.584 0.059 0.000 1.156 33 A CA 0.135 52.222 52.037 0.084 0.000 0.701 33 A CB -0.464 18.596 19.000 0.099 0.000 0.816 33 A HN 0.355 nan 8.150 nan 0.000 0.458 34 D N -0.934 119.494 120.400 0.047 0.000 2.487 34 D HA 0.354 4.978 4.640 -0.026 0.000 0.243 34 D C 1.275 177.592 176.300 0.028 0.000 1.154 34 D CA 1.823 55.842 54.000 0.033 0.000 0.876 34 D CB 0.162 40.977 40.800 0.025 0.000 1.161 34 D HN 0.513 nan 8.370 nan 0.000 0.478 35 G N 2.498 111.312 108.800 0.023 0.000 2.194 35 G HA2 -0.296 3.648 3.960 -0.026 0.000 0.236 35 G HA3 -0.296 3.648 3.960 -0.026 0.000 0.236 35 G C 1.265 176.178 174.900 0.022 0.000 0.987 35 G CA 0.422 45.533 45.100 0.019 0.000 0.635 35 G HN 0.575 nan 8.290 nan 0.000 0.520 36 T N 0.168 114.740 114.554 0.031 0.000 3.054 36 T HA 0.388 4.722 4.350 -0.026 0.000 0.259 36 T C 2.164 176.879 174.700 0.025 0.000 1.092 36 T CA 2.148 64.269 62.100 0.036 0.000 1.121 36 T CB -0.393 68.509 68.868 0.057 0.000 0.912 36 T HN 2.013 nan 8.240 nan 0.000 0.489 37 G N 1.128 109.938 108.800 0.017 0.000 2.162 37 G HA2 -0.221 3.723 3.960 -0.026 0.000 0.260 37 G HA3 -0.221 3.723 3.960 -0.026 0.000 0.260 37 G C 0.011 174.906 174.900 -0.007 0.000 0.976 37 G CA 0.276 45.377 45.100 0.002 0.000 0.655 37 G HN 0.519 nan 8.290 nan 0.000 0.533 38 L N -0.030 121.203 121.223 0.017 0.000 2.333 38 L HA 0.807 5.131 4.340 -0.026 0.000 0.269 38 L C 0.961 177.866 176.870 0.057 0.000 1.010 38 L CA -0.862 53.988 54.840 0.018 0.000 0.818 38 L CB 1.882 43.986 42.059 0.075 0.000 1.306 38 L HN 0.249 nan 8.230 nan 0.000 0.430 39 A N 1.000 123.853 122.820 0.055 0.000 2.520 39 A HA 0.072 4.377 4.320 -0.026 0.000 0.235 39 A C 1.252 178.897 177.584 0.102 0.000 1.065 39 A CA 0.082 52.159 52.037 0.066 0.000 0.764 39 A CB 0.124 19.158 19.000 0.056 0.000 1.002 39 A HN 0.970 nan 8.150 nan 0.000 0.502 40 E N 2.298 122.539 120.200 0.068 0.000 2.118 40 E HA -0.199 4.136 4.350 -0.026 0.000 0.195 40 E C 1.687 178.306 176.600 0.032 0.000 0.992 40 E CA 1.503 57.942 56.400 0.066 0.000 0.804 40 E CB -0.344 29.393 29.700 0.062 0.000 0.741 40 E HN 0.683 nan 8.360 nan 0.000 0.458 41 A N 0.806 123.642 122.820 0.026 0.000 1.930 41 A HA -0.102 4.203 4.320 -0.026 0.000 0.217 41 A C 1.959 179.544 177.584 0.000 0.000 1.175 41 A CA 1.194 53.222 52.037 -0.014 0.000 0.627 41 A CB -0.772 18.222 19.000 -0.010 0.000 0.815 41 A HN 0.439 nan 8.150 nan 0.000 0.443 42 F N 0.414 120.340 119.950 -0.039 0.000 2.128 42 F HA -0.078 4.433 4.527 -0.026 0.000 0.295 42 F C 2.215 178.004 175.800 -0.019 0.000 1.100 42 F CA 1.745 59.730 58.000 -0.025 0.000 1.260 42 F CB -0.145 38.844 39.000 -0.018 0.000 1.009 42 F HN 0.018 nan 8.300 nan 0.000 0.476 43 V N -0.269 119.705 119.914 0.100 0.000 2.358 43 V HA -0.289 3.815 4.120 -0.026 0.000 0.246 43 V C 2.292 178.357 176.094 -0.048 0.000 1.047 43 V CA 2.347 64.674 62.300 0.044 0.000 1.035 43 V CB -1.209 30.687 31.823 0.123 0.000 0.658 43 V HN 0.398 nan 8.190 nan 0.000 0.452 44 T N 0.551 115.062 114.554 -0.072 0.000 2.746 44 T HA -0.168 4.167 4.350 -0.026 0.000 0.267 44 T C 2.103 176.664 174.700 -0.232 0.000 1.039 44 T CA 1.651 63.635 62.100 -0.194 0.000 1.142 44 T CB -0.455 68.162 68.868 -0.418 0.000 0.866 44 T HN 0.572 nan 8.240 nan 0.000 0.444 45 A N 1.563 124.233 122.820 -0.249 0.000 1.908 45 A HA 0.080 4.384 4.320 -0.026 0.000 0.218 45 A C 2.667 180.096 177.584 -0.257 0.000 1.181 45 A CA 1.980 53.864 52.037 -0.255 0.000 0.627 45 A CB -1.193 17.643 19.000 -0.273 0.000 0.818 45 A HN 0.516 nan 8.150 nan 0.000 0.445 46 A N -0.123 122.500 122.820 -0.328 0.000 1.883 46 A HA -0.097 4.207 4.320 -0.026 0.000 0.217 46 A C 2.155 179.673 177.584 -0.111 0.000 1.186 46 A CA 1.587 53.480 52.037 -0.239 0.000 0.624 46 A CB -0.705 18.157 19.000 -0.230 0.000 0.822 46 A HN 0.498 nan 8.150 nan 0.000 0.444 47 L N -0.815 120.372 121.223 -0.061 0.000 2.127 47 L HA -0.141 4.183 4.340 -0.026 0.000 0.211 47 L C 1.740 178.607 176.870 -0.006 0.000 1.089 47 L CA 0.886 55.730 54.840 0.007 0.000 0.757 47 L CB -0.476 41.645 42.059 0.103 0.000 0.899 47 L HN 0.352 nan 8.230 nan 0.000 0.434 48 L N -0.338 120.854 121.223 -0.052 0.000 2.653 48 L HA 0.211 4.535 4.340 -0.026 0.000 0.232 48 L C 1.241 178.075 176.870 -0.060 0.000 1.169 48 L CA 0.412 55.222 54.840 -0.051 0.000 0.951 48 L CB -0.261 41.742 42.059 -0.094 0.000 1.181 48 L HN 0.468 nan 8.230 nan 0.000 0.460 49 G N -0.230 108.530 108.800 -0.066 0.000 2.141 49 G HA2 -0.223 3.721 3.960 -0.026 0.000 0.231 49 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.231 49 G C 0.713 175.569 174.900 -0.074 0.000 0.984 49 G CA -0.098 44.968 45.100 -0.057 0.000 0.660 49 G HN 0.345 nan 8.290 nan 0.000 0.525 50 Q N -0.826 118.907 119.800 -0.111 0.000 2.189 50 Q HA 0.273 4.597 4.340 -0.026 0.000 0.223 50 Q C 0.794 176.705 176.000 -0.148 0.000 0.828 50 Q CA 0.646 56.382 55.803 -0.113 0.000 0.967 50 Q CB 0.886 29.556 28.738 -0.113 0.000 1.139 50 Q HN 0.639 nan 8.270 nan 0.000 0.497 51 Q N -0.580 119.093 119.800 -0.211 0.000 2.553 51 Q HA 0.729 5.053 4.340 -0.026 0.000 0.293 51 Q C -1.287 174.614 176.000 -0.165 0.000 1.038 51 Q CA -0.686 54.956 55.803 -0.267 0.000 0.777 51 Q CB 2.082 30.360 28.738 -0.767 0.000 1.487 51 Q HN 0.052 nan 8.270 nan 0.000 0.426 52 A N 1.204 123.994 122.820 -0.049 0.000 2.305 52 A HA 0.718 5.022 4.320 -0.026 0.000 0.322 52 A C -0.639 177.014 177.584 0.115 0.000 1.187 52 A CA -0.508 51.545 52.037 0.027 0.000 0.825 52 A CB 0.494 19.530 19.000 0.061 0.000 1.164 52 A HN 0.557 nan 8.150 nan 0.000 0.498 53 L N 3.182 124.455 121.223 0.085 0.000 2.312 53 L HA 0.352 4.676 4.340 -0.026 0.000 0.281 53 L C -2.009 174.929 176.870 0.113 0.000 1.070 53 L CA -1.938 52.990 54.840 0.147 0.000 0.805 53 L CB 1.467 43.582 42.059 0.093 0.000 1.174 53 L HN 0.484 nan 8.230 nan 0.000 0.434 54 P HA -0.021 nan 4.420 nan 0.000 0.269 54 P C 0.103 177.434 177.300 0.052 0.000 1.217 54 P CA -0.039 63.100 63.100 0.066 0.000 0.783 54 P CB 0.696 32.424 31.700 0.046 0.000 0.898 55 A N 1.575 124.416 122.820 0.035 0.000 1.902 55 A HA -0.193 4.111 4.320 -0.026 0.000 0.217 55 A C 1.731 179.331 177.584 0.027 0.000 1.181 55 A CA 1.835 53.889 52.037 0.028 0.000 0.623 55 A CB -1.216 17.796 19.000 0.020 0.000 0.818 55 A HN 0.485 nan 8.150 nan 0.000 0.443 56 D N 0.151 120.565 120.400 0.024 0.000 2.117 56 D HA -0.062 4.562 4.640 -0.026 0.000 0.197 56 D C 2.217 178.534 176.300 0.029 0.000 0.987 56 D CA 1.549 55.562 54.000 0.022 0.000 0.829 56 D CB -0.427 40.383 40.800 0.017 0.000 0.961 56 D HN 0.423 nan 8.370 nan 0.000 0.460 57 A N 0.954 123.798 122.820 0.040 0.000 1.930 57 A HA -0.013 4.291 4.320 -0.026 0.000 0.217 57 A C 2.305 179.918 177.584 0.049 0.000 1.175 57 A CA 2.029 54.097 52.037 0.052 0.000 0.627 57 A CB -0.617 18.431 19.000 0.080 0.000 0.815 57 A HN 0.229 nan 8.150 nan 0.000 0.443 58 A N -0.154 122.694 122.820 0.046 0.000 1.902 58 A HA -0.168 4.136 4.320 -0.026 0.000 0.217 58 A C 2.258 179.858 177.584 0.028 0.000 1.181 58 A CA 1.550 53.609 52.037 0.037 0.000 0.623 58 A CB -0.464 18.556 19.000 0.033 0.000 0.818 58 A HN 0.539 nan 8.150 nan 0.000 0.443 59 R N -1.309 119.206 120.500 0.024 0.000 2.081 59 R HA -0.102 4.222 4.340 -0.026 0.000 0.235 59 R C 2.141 178.452 176.300 0.018 0.000 1.131 59 R CA 1.424 57.535 56.100 0.019 0.000 0.960 59 R CB -0.560 29.749 30.300 0.016 0.000 0.856 59 R HN 0.482 nan 8.270 nan 0.000 0.436 60 L N 0.909 122.145 121.223 0.022 0.000 1.989 60 L HA -0.177 4.148 4.340 -0.026 0.000 0.211 60 L C 2.361 179.244 176.870 0.021 0.000 1.071 60 L CA 1.679 56.531 54.840 0.021 0.000 0.749 60 L CB -0.470 41.604 42.059 0.024 0.000 0.890 60 L HN 0.106 nan 8.230 nan 0.000 0.431 61 V N -2.690 117.241 119.914 0.028 0.000 2.515 61 V HA -0.022 4.082 4.120 -0.026 0.000 0.250 61 V C 2.326 178.432 176.094 0.019 0.000 1.058 61 V CA 1.576 63.893 62.300 0.028 0.000 1.064 61 V CB -1.948 29.899 31.823 0.041 0.000 0.675 61 V HN 0.431 nan 8.190 nan 0.000 0.461 62 G N -0.012 108.799 108.800 0.018 0.000 2.422 62 G HA2 -0.116 3.829 3.960 -0.026 0.000 0.218 62 G HA3 -0.116 3.829 3.960 -0.026 0.000 0.218 62 G C 1.698 176.603 174.900 0.008 0.000 1.146 62 G CA 1.198 46.305 45.100 0.013 0.000 0.769 62 G HN 0.885 nan 8.290 nan 0.000 0.547 63 A N 0.909 123.734 122.820 0.008 0.000 1.872 63 A HA 0.070 4.375 4.320 -0.026 0.000 0.214 63 A C 2.286 179.871 177.584 0.001 0.000 1.187 63 A CA 1.796 53.836 52.037 0.005 0.000 0.614 63 A CB -0.327 18.676 19.000 0.006 0.000 0.826 63 A HN 0.348 nan 8.150 nan 0.000 0.442 64 K N -0.581 119.821 120.400 0.002 0.000 2.103 64 K HA -0.058 4.247 4.320 -0.026 0.000 0.207 64 K C 1.289 177.883 176.600 -0.010 0.000 1.048 64 K CA 1.400 57.685 56.287 -0.004 0.000 0.930 64 K CB -0.278 32.220 32.500 -0.003 0.000 0.716 64 K HN 0.441 nan 8.250 nan 0.000 0.444 65 L N 0.346 121.564 121.223 -0.007 0.000 2.640 65 L HA 0.060 4.384 4.340 -0.026 0.000 0.230 65 L C -0.557 176.308 176.870 -0.008 0.000 1.123 65 L CA -0.151 54.682 54.840 -0.011 0.000 0.900 65 L CB 0.199 42.254 42.059 -0.007 0.000 1.146 65 L HN 0.132 nan 8.230 nan 0.000 0.484 66 D N 1.092 121.489 120.400 -0.005 0.000 2.699 66 D HA -0.163 4.461 4.640 -0.026 0.000 0.239 66 D C -0.170 176.130 176.300 -0.001 0.000 1.136 66 D CA 0.853 54.852 54.000 -0.003 0.000 0.668 66 D CB -1.104 39.693 40.800 -0.006 0.000 1.060 66 D HN 0.183 nan 8.370 nan 0.000 0.429 67 L N 0.338 121.562 121.223 0.002 0.000 2.421 67 L HA 0.319 4.643 4.340 -0.026 0.000 0.263 67 L C 1.306 178.178 176.870 0.003 0.000 1.122 67 L CA -0.814 54.028 54.840 0.003 0.000 0.804 67 L CB 0.606 42.669 42.059 0.006 0.000 1.150 67 L HN 0.028 nan 8.230 nan 0.000 0.457 68 D N -0.424 119.978 120.400 0.003 0.000 2.423 68 D HA 0.044 4.668 4.640 -0.026 0.000 0.255 68 D C 0.530 176.833 176.300 0.004 0.000 1.174 68 D CA -0.459 53.543 54.000 0.003 0.000 1.008 68 D CB 0.692 41.493 40.800 0.002 0.000 1.101 68 D HN 0.329 nan 8.370 nan 0.000 0.516 69 E N -0.340 119.862 120.200 0.004 0.000 2.152 69 E HA -0.111 4.223 4.350 -0.026 0.000 0.192 69 E C 1.164 177.767 176.600 0.005 0.000 0.983 69 E CA 0.843 57.246 56.400 0.005 0.000 0.818 69 E CB -0.144 29.559 29.700 0.004 0.000 0.758 69 E HN 0.490 nan 8.360 nan 0.000 0.467 70 D N 0.218 120.620 120.400 0.004 0.000 2.178 70 D HA -0.059 4.566 4.640 -0.026 0.000 0.202 70 D C 1.914 178.217 176.300 0.005 0.000 0.974 70 D CA 0.792 54.794 54.000 0.004 0.000 0.841 70 D CB -0.124 40.677 40.800 0.003 0.000 0.953 70 D HN -0.011 nan 8.370 nan 0.000 0.478 71 S N 0.148 115.851 115.700 0.005 0.000 2.387 71 S HA -0.002 4.452 4.470 -0.026 0.000 0.226 71 S C 2.164 176.768 174.600 0.008 0.000 1.026 71 S CA 0.225 58.428 58.200 0.006 0.000 0.972 71 S CB 0.018 63.221 63.200 0.006 0.000 0.814 71 S HN 0.248 nan 8.310 nan 0.000 0.477 72 I N 1.172 121.747 120.570 0.009 0.000 2.226 72 I HA -0.188 3.967 4.170 -0.026 0.000 0.245 72 I C 2.294 178.418 176.117 0.012 0.000 1.100 72 I CA 0.857 62.164 61.300 0.012 0.000 1.374 72 I CB -0.261 37.745 38.000 0.011 0.000 1.057 72 I HN 0.239 nan 8.210 nan 0.000 0.413 73 L N 0.568 121.797 121.223 0.010 0.000 2.046 73 L HA -0.173 4.151 4.340 -0.026 0.000 0.208 73 L C 2.263 179.139 176.870 0.009 0.000 1.077 73 L CA 1.786 56.632 54.840 0.009 0.000 0.747 73 L CB -0.447 41.617 42.059 0.007 0.000 0.896 73 L HN 0.130 nan 8.230 nan 0.000 0.432 74 L N -1.273 119.954 121.223 0.007 0.000 2.083 74 L HA -0.236 4.089 4.340 -0.026 0.000 0.209 74 L C 2.471 179.344 176.870 0.004 0.000 1.083 74 L CA 1.132 55.974 54.840 0.004 0.000 0.752 74 L CB -0.485 41.576 42.059 0.002 0.000 0.899 74 L HN 0.301 nan 8.230 nan 0.000 0.433 75 L N -0.841 120.386 121.223 0.006 0.000 2.187 75 L HA -0.184 4.140 4.340 -0.026 0.000 0.213 75 L C 1.405 178.283 176.870 0.013 0.000 1.100 75 L CA 0.782 55.626 54.840 0.006 0.000 0.765 75 L CB -0.355 41.711 42.059 0.012 0.000 0.904 75 L HN 0.390 nan 8.230 nan 0.000 0.437 79 P HA 0.260 nan 4.420 nan 0.000 0.278 79 P C -0.551 176.740 177.300 -0.015 0.000 1.258 79 P CA -0.630 62.460 63.100 -0.017 0.000 0.811 79 P CB 1.574 33.255 31.700 -0.032 0.000 1.063 80 L N 3.003 124.216 121.223 -0.016 0.000 2.312 80 L HA 0.222 4.547 4.340 -0.026 0.000 0.287 80 L C 0.498 177.355 176.870 -0.021 0.000 1.091 80 L CA -0.103 54.727 54.840 -0.016 0.000 0.846 80 L CB -0.895 41.156 42.059 -0.013 0.000 1.219 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.241 123.727 120.500 -0.024 0.000 2.531 81 R HA 0.622 4.946 4.340 -0.026 0.000 0.273 81 R C 0.061 176.343 176.300 -0.030 0.000 1.070 81 R CA 0.038 56.118 56.100 -0.032 0.000 1.112 81 R CB 0.947 31.227 30.300 -0.034 0.000 1.049 81 R HN 0.859 nan 8.270 nan 0.000 0.508 82 G N 0.366 109.144 108.800 -0.035 0.000 2.486 82 G HA2 -0.099 3.845 3.960 -0.026 0.000 0.220 82 G HA3 -0.099 3.845 3.960 -0.026 0.000 0.220 82 G C 0.133 175.014 174.900 -0.032 0.000 1.313 82 G CA -0.457 44.624 45.100 -0.032 0.000 1.187 82 G HN 0.837 nan 8.290 nan 0.000 0.599 83 C N 1.149 120.428 119.300 -0.037 0.000 2.673 83 C HA 0.580 5.025 4.460 -0.026 0.000 0.264 83 C C 1.280 176.254 174.990 -0.026 0.000 1.304 83 C CA -0.467 58.529 59.018 -0.036 0.000 1.727 83 C CB -1.196 26.515 27.740 -0.048 0.000 1.932 83 C HN 0.581 nan 8.230 nan 0.000 0.563 84 I N 2.795 123.350 120.570 -0.025 0.000 2.441 84 I HA 0.167 4.321 4.170 -0.026 0.000 0.287 84 I C 1.375 177.480 176.117 -0.020 0.000 1.049 84 I CA 0.260 61.548 61.300 -0.021 0.000 1.381 84 I CB 0.797 38.781 38.000 -0.027 0.000 1.409 84 I HN 0.164 nan 8.210 nan 0.000 0.523 85 D N 3.837 124.227 120.400 -0.016 0.000 2.104 85 D HA -0.233 4.392 4.640 -0.026 0.000 0.194 85 D C 0.620 176.909 176.300 -0.018 0.000 0.994 85 D CA 1.699 55.691 54.000 -0.015 0.000 0.830 85 D CB 0.238 41.032 40.800 -0.010 0.000 0.959 85 D HN 0.578 nan 8.370 nan 0.000 0.452 86 D N -1.727 118.658 120.400 -0.024 0.000 2.846 86 D HA 0.251 4.875 4.640 -0.026 0.000 0.279 86 D C 0.093 176.368 176.300 -0.041 0.000 1.222 86 D CA -0.293 53.691 54.000 -0.026 0.000 0.769 86 D CB -0.201 40.585 40.800 -0.022 0.000 1.299 86 D HN 0.180 nan 8.370 nan 0.000 0.537 87 R N -0.252 120.222 120.500 -0.043 0.000 1.680 87 R HA -0.197 4.127 4.340 -0.026 0.000 0.092 87 R C 0.063 176.290 176.300 -0.121 0.000 0.930 87 R CA 1.578 57.644 56.100 -0.056 0.000 1.943 87 R CB -1.161 29.115 30.300 -0.039 0.000 0.490 87 R HN 0.303 nan 8.270 nan 0.000 0.707 88 I N 2.320 122.792 120.570 -0.164 0.000 2.378 88 I HA 0.340 4.494 4.170 -0.026 0.000 0.291 88 I C -2.151 173.876 176.117 -0.150 0.000 0.992 88 I CA -2.896 58.209 61.300 -0.325 0.000 1.154 88 I CB 0.967 38.765 38.000 -0.337 0.000 1.315 88 I HN -0.071 nan 8.210 nan 0.000 0.448 89 P HA 0.153 nan 4.420 nan 0.000 0.268 89 P C 0.950 178.306 177.300 0.094 0.000 1.205 89 P CA -0.013 63.107 63.100 0.034 0.000 0.771 89 P CB 0.583 32.341 31.700 0.097 0.000 0.858 90 T N -2.125 112.458 114.554 0.049 0.000 3.044 90 T HA 0.015 4.349 4.350 -0.026 0.000 0.255 90 T C 0.527 175.255 174.700 0.047 0.000 1.073 90 T CA 0.177 62.290 62.100 0.022 0.000 1.125 90 T CB -0.547 68.319 68.868 -0.004 0.000 0.908 90 T HN 0.338 nan 8.240 nan 0.000 0.480 91 D N 2.605 123.052 120.400 0.077 0.000 2.389 91 D HA 0.232 4.856 4.640 -0.026 0.000 0.247 91 D C -1.574 174.805 176.300 0.132 0.000 1.128 91 D CA -1.980 52.069 54.000 0.082 0.000 0.884 91 D CB 1.445 42.293 40.800 0.080 0.000 1.194 91 D HN -0.042 nan 8.370 nan 0.000 0.441 92 P HA -0.081 nan 4.420 nan 0.000 0.216 92 P C 0.112 177.514 177.300 0.169 0.000 1.150 92 P CA 0.959 64.139 63.100 0.134 0.000 0.837 92 P CB 0.039 31.783 31.700 0.072 0.000 0.786 96 R N 0.730 121.270 120.500 0.066 0.000 2.127 96 R HA -0.075 4.250 4.340 -0.026 0.000 0.238 96 R C 1.593 177.714 176.300 -0.299 0.000 1.134 96 R CA 1.891 57.908 56.100 -0.139 0.000 0.975 96 R CB -1.178 28.975 30.300 -0.245 0.000 0.865 96 R HN 0.415 nan 8.270 nan 0.000 0.447 97 F N -0.678 119.254 119.950 -0.029 0.000 2.186 97 F HA -0.169 4.343 4.527 -0.025 0.000 0.299 97 F C 2.351 178.108 175.800 -0.072 0.000 1.090 97 F CA 0.963 58.945 58.000 -0.031 0.000 1.307 97 F CB -0.857 38.142 39.000 -0.000 0.000 1.019 97 F HN 0.014 nan 8.300 nan 0.000 0.489 98 Y N 1.273 121.512 120.300 -0.102 0.000 2.181 98 Y HA -0.168 4.370 4.550 -0.020 0.000 0.288 98 Y C 1.614 177.327 175.900 -0.312 0.000 1.146 98 Y CA 1.343 59.296 58.100 -0.245 0.000 1.164 98 Y CB -0.548 37.691 38.460 -0.369 0.000 0.982 98 Y HN 0.126 nan 8.280 nan 0.000 0.515 102 Q N 0.143 119.726 119.800 -0.361 0.000 2.170 102 Q HA -0.011 4.313 4.340 -0.026 0.000 0.203 102 Q C 1.924 177.817 176.000 -0.179 0.000 0.976 102 Q CA 2.132 57.770 55.803 -0.274 0.000 0.858 102 Q CB 0.074 28.646 28.738 -0.277 0.000 0.907 102 Q HN 0.511 nan 8.270 nan 0.000 0.433 103 V N -1.084 118.723 119.914 -0.178 0.000 2.426 103 V HA -0.150 3.954 4.120 -0.026 0.000 0.242 103 V C 1.202 177.070 176.094 -0.377 0.000 1.036 103 V CA 1.319 63.449 62.300 -0.283 0.000 1.044 103 V CB -0.346 31.284 31.823 -0.322 0.000 0.688 103 V HN 0.239 nan 8.190 nan 0.000 0.462 104 Y N 0.553 120.811 120.300 -0.071 0.000 2.467 104 Y HA 0.383 4.933 4.550 0.001 0.000 0.250 104 Y C 2.192 178.060 175.900 -0.054 0.000 1.155 104 Y CA 0.232 58.301 58.100 -0.052 0.000 1.249 104 Y CB -0.178 38.258 38.460 -0.041 0.000 1.146 104 Y HN 0.192 nan 8.280 nan 0.000 0.524 105 G N 0.135 108.951 108.800 0.027 0.000 2.418 105 G HA2 -0.291 3.653 3.960 -0.026 0.000 0.217 105 G HA3 -0.291 3.653 3.960 -0.026 0.000 0.217 105 G C 1.772 176.675 174.900 0.006 0.000 1.158 105 G CA 1.796 46.897 45.100 0.002 0.000 0.771 105 G HN 0.423 nan 8.290 nan 0.000 0.545 106 T N -1.758 112.795 114.554 -0.002 0.000 2.951 106 T HA -0.059 4.275 4.350 -0.026 0.000 0.268 106 T C 2.295 177.010 174.700 0.025 0.000 1.073 106 T CA 1.857 63.962 62.100 0.008 0.000 1.134 106 T CB -0.530 68.337 68.868 -0.001 0.000 0.884 106 T HN 0.149 nan 8.240 nan 0.000 0.479 107 T N 2.322 116.907 114.554 0.051 0.000 2.777 107 T HA 0.163 4.497 4.350 -0.026 0.000 0.266 107 T C 1.879 176.616 174.700 0.063 0.000 1.040 107 T CA 0.891 63.042 62.100 0.085 0.000 1.141 107 T CB -0.459 68.524 68.868 0.192 0.000 0.868 107 T HN 0.285 nan 8.240 nan 0.000 0.444 108 L N 0.816 122.073 121.223 0.057 0.000 2.046 108 L HA -0.118 4.206 4.340 -0.026 0.000 0.208 108 L C 2.692 179.531 176.870 -0.050 0.000 1.077 108 L CA 1.430 56.276 54.840 0.010 0.000 0.747 108 L CB -0.476 41.587 42.059 0.007 0.000 0.896 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 K N 0.424 120.784 120.400 -0.066 0.000 2.009 109 K HA -0.226 4.078 4.320 -0.026 0.000 0.210 109 K C 2.137 178.618 176.600 -0.199 0.000 1.049 109 K CA 1.595 57.778 56.287 -0.174 0.000 0.929 109 K CB -0.152 32.314 32.500 -0.057 0.000 0.714 109 K HN 0.259 nan 8.250 nan 0.000 0.440 110 A N 1.252 124.054 122.820 -0.029 0.000 1.902 110 A HA -0.108 4.196 4.320 -0.026 0.000 0.217 110 A C 2.137 179.739 177.584 0.030 0.000 1.181 110 A CA 1.386 53.448 52.037 0.041 0.000 0.623 110 A CB -0.564 18.468 19.000 0.053 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 L N -0.754 120.477 121.223 0.013 0.000 2.179 111 L HA -0.084 4.240 4.340 -0.026 0.000 0.208 111 L C 2.424 179.327 176.870 0.055 0.000 1.096 111 L CA 0.533 55.390 54.840 0.030 0.000 0.779 111 L CB -0.459 41.619 42.059 0.033 0.000 0.922 111 L HN 0.225 nan 8.230 nan 0.000 0.443 112 V N -0.634 119.285 119.914 0.007 0.000 2.358 112 V HA -0.265 3.839 4.120 -0.026 0.000 0.246 112 V C 2.548 178.702 176.094 0.100 0.000 1.047 112 V CA 1.565 63.911 62.300 0.077 0.000 1.035 112 V CB -0.686 31.061 31.823 -0.128 0.000 0.658 112 V HN 0.443 nan 8.190 nan 0.000 0.452 113 H N -0.132 119.001 119.070 0.105 0.000 2.387 113 H HA -0.143 4.396 4.556 -0.028 0.000 0.299 113 H C 2.304 177.658 175.328 0.043 0.000 1.090 113 H CA 1.797 57.894 56.048 0.082 0.000 1.332 113 H CB -0.120 29.682 29.762 0.067 0.000 1.386 113 H HN 0.598 nan 8.280 nan 0.000 0.516 114 E N 1.276 121.553 120.200 0.129 0.000 2.072 114 E HA -0.129 4.205 4.350 -0.026 0.000 0.191 114 E C 1.780 178.358 176.600 -0.036 0.000 0.985 114 E CA 1.018 57.445 56.400 0.044 0.000 0.801 114 E CB 0.203 29.918 29.700 0.026 0.000 0.750 114 E HN 0.334 nan 8.360 nan 0.000 0.452 115 K N -1.186 119.164 120.400 -0.084 0.000 2.167 115 K HA -0.014 4.291 4.320 -0.026 0.000 0.203 115 K C 1.379 177.621 176.600 -0.597 0.000 1.052 115 K CA 0.963 57.040 56.287 -0.350 0.000 0.956 115 K CB 0.166 32.382 32.500 -0.473 0.000 0.735 115 K HN 0.160 nan 8.250 nan 0.000 0.451 116 F N -0.880 118.905 119.950 -0.276 0.000 2.549 116 F HA 0.276 4.786 4.527 -0.029 0.000 0.275 116 F C 1.116 176.637 175.800 -0.466 0.000 0.990 116 F CA 0.337 57.973 58.000 -0.608 0.000 1.274 116 F CB 0.999 39.254 39.000 -1.243 0.000 1.064 116 F HN 0.088 nan 8.300 nan 0.000 0.715 117 G N -0.092 108.728 108.800 0.033 0.000 2.315 117 G HA2 -0.015 3.930 3.960 -0.026 0.000 0.296 117 G HA3 -0.015 3.930 3.960 -0.026 0.000 0.296 117 G C -1.831 173.295 174.900 0.378 0.000 1.289 117 G CA -0.899 44.322 45.100 0.201 0.000 0.996 117 G HN -0.028 nan 8.290 nan 0.000 0.487 118 D N 0.525 121.072 120.400 0.246 0.000 2.399 118 D HA 0.577 5.201 4.640 -0.026 0.000 0.241 118 D C 0.979 177.484 176.300 0.342 0.000 1.133 118 D CA 2.320 56.410 54.000 0.149 0.000 0.890 118 D CB 0.881 41.685 40.800 0.007 0.000 1.201 118 D HN 1.909 nan 8.370 nan 0.000 0.432 119 G N 1.063 110.058 108.800 0.324 0.000 2.265 119 G HA2 0.101 4.045 3.960 -0.026 0.000 0.246 119 G HA3 0.101 4.045 3.960 -0.026 0.000 0.246 119 G C -0.841 174.214 174.900 0.259 0.000 1.299 119 G CA -0.206 45.032 45.100 0.230 0.000 1.117 119 G HN 0.860 nan 8.290 nan 0.000 0.485 120 I N -2.402 118.251 120.570 0.137 0.000 3.074 120 I HA 0.806 4.960 4.170 -0.026 0.000 0.310 120 I C -0.618 175.525 176.117 0.044 0.000 1.153 120 I CA -1.616 59.725 61.300 0.068 0.000 0.993 120 I CB 2.094 40.097 38.000 0.004 0.000 1.237 120 I HN 0.440 nan 8.210 nan 0.000 0.443 121 I N 2.508 123.054 120.570 -0.040 0.000 2.342 121 I HA 0.238 4.392 4.170 -0.026 0.000 0.291 121 I C 0.754 176.842 176.117 -0.049 0.000 1.010 121 I CA 0.094 61.349 61.300 -0.074 0.000 1.308 121 I CB 1.109 39.039 38.000 -0.115 0.000 1.400 121 I HN 0.723 nan 8.210 nan 0.000 0.488 122 S N 4.375 120.062 115.700 -0.022 0.000 2.572 122 S HA 0.323 4.778 4.470 -0.026 0.000 0.279 122 S C 0.976 175.536 174.600 -0.066 0.000 1.341 122 S CA -0.041 58.144 58.200 -0.025 0.000 1.043 122 S CB 0.781 63.992 63.200 0.018 0.000 0.887 122 S HN 0.740 nan 8.310 nan 0.000 0.516 123 A N 4.787 127.505 122.820 -0.169 0.000 2.345 123 A HA 0.308 4.613 4.320 -0.026 0.000 0.225 123 A C 1.174 178.678 177.584 -0.133 0.000 1.243 123 A CA -0.134 51.670 52.037 -0.388 0.000 0.875 123 A CB -0.161 18.600 19.000 -0.400 0.000 0.929 123 A HN 0.749 nan 8.150 nan 0.000 0.502 124 I N -1.059 119.520 120.570 0.015 0.000 3.366 124 I HA 0.086 4.240 4.170 -0.026 0.000 0.267 124 I C 0.377 176.571 176.117 0.129 0.000 1.149 124 I CA 0.489 61.832 61.300 0.070 0.000 1.436 124 I CB -0.846 37.169 38.000 0.024 0.000 1.379 124 I HN 0.268 nan 8.210 nan 0.000 0.460 125 N N 2.233 120.998 118.700 0.108 0.000 2.605 125 N HA 0.091 4.815 4.740 -0.026 0.000 0.258 125 N C -1.504 174.115 175.510 0.183 0.000 1.156 125 N CA 0.135 53.246 53.050 0.102 0.000 1.008 125 N CB -0.419 38.099 38.487 0.052 0.000 1.354 125 N HN 0.037 nan 8.380 nan 0.000 0.509 126 F N 1.874 121.822 119.950 -0.003 0.000 2.654 126 F HA 0.421 4.932 4.527 -0.026 0.000 0.314 126 F C -1.473 174.333 175.800 0.009 0.000 1.116 126 F CA -0.744 57.255 58.000 -0.002 0.000 1.017 126 F CB 1.178 40.175 39.000 -0.003 0.000 1.285 126 F HN 0.047 nan 8.300 nan 0.000 0.448 127 K N 5.505 125.345 120.400 -0.933 0.000 2.477 127 K HA 0.807 5.111 4.320 -0.026 0.000 0.255 127 K C -1.863 174.146 176.600 -0.986 0.000 0.952 127 K CA -1.076 54.804 56.287 -0.680 0.000 0.826 127 K CB 2.899 35.204 32.500 -0.326 0.000 1.331 127 K HN 0.536 nan 8.250 nan 0.000 0.437 128 L N -1.111 119.819 121.223 -0.488 0.000 2.393 128 L HA 0.693 5.018 4.340 -0.026 0.000 0.260 128 L C -1.294 175.496 176.870 -0.134 0.000 1.002 128 L CA -0.513 54.149 54.840 -0.298 0.000 0.818 128 L CB 1.959 43.944 42.059 -0.124 0.000 1.369 128 L HN 0.728 nan 8.230 nan 0.000 0.412 129 D N 0.468 120.813 120.400 -0.091 0.000 2.596 129 D HA 0.561 5.186 4.640 -0.026 0.000 0.234 129 D C -1.468 174.817 176.300 -0.024 0.000 1.181 129 D CA -0.495 53.476 54.000 -0.049 0.000 0.856 129 D CB 2.520 43.293 40.800 -0.046 0.000 1.498 129 D HN 0.485 nan 8.370 nan 0.000 0.446 130 V N 0.971 120.878 119.914 -0.011 0.000 2.448 130 V HA 0.421 4.525 4.120 -0.026 0.000 0.295 130 V C -0.050 176.054 176.094 0.016 0.000 1.025 130 V CA -0.621 61.685 62.300 0.010 0.000 0.859 130 V CB 1.529 33.358 31.823 0.009 0.000 0.988 130 V HN 0.431 nan 8.190 nan 0.000 0.431 131 K N 3.367 123.781 120.400 0.023 0.000 2.371 131 K HA 0.516 4.820 4.320 -0.026 0.000 0.251 131 K C -0.804 175.812 176.600 0.028 0.000 0.934 131 K CA -0.943 55.357 56.287 0.021 0.000 0.798 131 K CB 3.014 35.523 32.500 0.013 0.000 1.204 131 K HN 0.547 nan 8.250 nan 0.000 0.427 132 K N 2.714 123.130 120.400 0.026 0.000 2.211 132 K HA 0.322 4.626 4.320 -0.026 0.000 0.275 132 K C -1.132 175.480 176.600 0.020 0.000 1.024 132 K CA -0.445 55.858 56.287 0.027 0.000 0.887 132 K CB 1.027 33.544 32.500 0.029 0.000 1.084 132 K HN 0.288 nan 8.250 nan 0.000 0.463 133 V N 3.012 122.937 119.914 0.019 0.000 2.656 133 V HA 0.420 4.525 4.120 -0.026 0.000 0.307 133 V C -0.217 175.885 176.094 0.014 0.000 1.051 133 V CA -1.149 61.159 62.300 0.014 0.000 0.893 133 V CB 1.586 33.417 31.823 0.012 0.000 0.999 133 V HN 0.991 nan 8.190 nan 0.000 0.426 134 A N 2.649 125.476 122.820 0.011 0.000 2.511 134 A HA 0.256 4.560 4.320 -0.026 0.000 0.242 134 A C 0.136 177.725 177.584 0.009 0.000 1.069 134 A CA 0.122 52.165 52.037 0.010 0.000 0.763 134 A CB 0.005 19.010 19.000 0.009 0.000 1.001 134 A HN 0.849 nan 8.150 nan 0.000 0.498 135 D N 2.798 123.204 120.400 0.009 0.000 2.264 135 D HA 0.282 4.907 4.640 -0.026 0.000 0.250 135 D C -1.577 174.727 176.300 0.006 0.000 1.113 135 D CA -1.700 52.304 54.000 0.007 0.000 0.871 135 D CB 1.379 42.184 40.800 0.008 0.000 1.167 135 D HN 0.184 nan 8.370 nan 0.000 0.447 136 P HA -0.051 nan 4.420 nan 0.000 0.222 136 P C 0.404 177.706 177.300 0.005 0.000 1.147 136 P CA 0.891 63.994 63.100 0.005 0.000 0.790 136 P CB 0.278 31.980 31.700 0.004 0.000 0.780 137 E N -0.550 119.653 120.200 0.005 0.000 2.502 137 E HA 0.306 4.641 4.350 -0.026 0.000 0.194 137 E C 0.646 177.249 176.600 0.006 0.000 1.062 137 E CA 0.141 56.544 56.400 0.005 0.000 0.867 137 E CB -0.182 29.521 29.700 0.005 0.000 0.888 137 E HN 0.169 nan 8.360 nan 0.000 0.510 138 G N -0.204 108.600 108.800 0.006 0.000 2.640 138 G HA2 0.265 4.209 3.960 -0.026 0.000 0.686 138 G HA3 0.265 4.209 3.960 -0.026 0.000 0.686 138 G C 0.159 175.064 174.900 0.008 0.000 1.229 138 G CA -0.642 44.462 45.100 0.007 0.000 0.796 138 G HN 0.549 nan 8.290 nan 0.000 0.654 139 G N 0.403 109.209 108.800 0.009 0.000 2.632 139 G HA2 0.268 4.213 3.960 -0.026 0.000 0.224 139 G HA3 0.268 4.213 3.960 -0.026 0.000 0.224 139 G C -0.280 174.627 174.900 0.012 0.000 1.341 139 G CA 0.655 45.762 45.100 0.011 0.000 0.880 139 G HN 1.544 nan 8.290 nan 0.000 0.566 140 E N -0.191 120.018 120.200 0.014 0.000 2.317 140 E HA 0.651 4.985 4.350 -0.026 0.000 0.270 140 E C -0.106 176.504 176.600 0.018 0.000 0.885 140 E CA -0.837 55.573 56.400 0.017 0.000 0.760 140 E CB 1.975 31.688 29.700 0.021 0.000 1.227 140 E HN 0.599 nan 8.360 nan 0.000 0.434 141 R N 0.638 121.149 120.500 0.018 0.000 2.807 141 R HA 0.743 5.068 4.340 -0.026 0.000 0.276 141 R C -1.105 175.212 176.300 0.028 0.000 0.979 141 R CA -1.050 55.062 56.100 0.019 0.000 0.928 141 R CB 1.965 32.274 30.300 0.013 0.000 1.191 141 R HN 0.467 nan 8.270 nan 0.000 0.471 142 A N 1.757 124.599 122.820 0.037 0.000 2.292 142 A HA 0.510 4.815 4.320 -0.026 0.000 0.319 142 A C -0.496 177.118 177.584 0.050 0.000 1.206 142 A CA -0.613 51.456 52.037 0.053 0.000 0.835 142 A CB 1.097 20.149 19.000 0.086 0.000 1.164 142 A HN 0.395 nan 8.150 nan 0.000 0.505 143 V N 4.576 124.516 119.914 0.043 0.000 2.311 143 V HA 0.292 4.396 4.120 -0.026 0.000 0.275 143 V C -0.452 175.669 176.094 0.045 0.000 1.022 143 V CA 0.019 62.341 62.300 0.036 0.000 0.830 143 V CB 0.570 32.404 31.823 0.019 0.000 1.012 143 V HN 0.717 nan 8.190 nan 0.000 0.452 144 I N 4.056 124.667 120.570 0.068 0.000 2.321 144 I HA 0.357 4.512 4.170 -0.026 0.000 0.291 144 I C 0.469 176.615 176.117 0.048 0.000 0.998 144 I CA 0.194 61.536 61.300 0.070 0.000 1.227 144 I CB 1.758 39.845 38.000 0.145 0.000 1.368 144 I HN 0.455 nan 8.210 nan 0.000 0.466 145 T N 7.570 122.131 114.554 0.012 0.000 2.749 145 T HA 0.525 4.860 4.350 -0.026 0.000 0.287 145 T C -0.103 174.578 174.700 -0.031 0.000 0.970 145 T CA -0.448 61.647 62.100 -0.008 0.000 0.980 145 T CB 0.421 69.271 68.868 -0.031 0.000 0.924 145 T HN 0.261 nan 8.240 nan 0.000 0.456 146 L N 3.871 125.107 121.223 0.022 0.000 2.265 146 L HA 0.529 4.854 4.340 -0.026 0.000 0.289 146 L C -0.039 176.837 176.870 0.010 0.000 1.033 146 L CA -0.751 54.137 54.840 0.080 0.000 0.814 146 L CB 0.839 43.066 42.059 0.280 0.000 1.203 146 L HN 0.530 nan 8.230 nan 0.000 0.423 147 D N 3.190 123.455 120.400 -0.224 0.000 2.389 147 D HA 0.510 5.135 4.640 -0.026 0.000 0.256 147 D C -0.414 175.841 176.300 -0.076 0.000 1.239 147 D CA -0.160 53.761 54.000 -0.131 0.000 0.925 147 D CB 1.704 42.400 40.800 -0.174 0.000 1.145 147 D HN 0.592 nan 8.370 nan 0.000 0.542 148 G N 2.046 110.921 108.800 0.126 0.000 2.524 148 G HA2 0.450 4.394 3.960 -0.026 0.000 0.310 148 G HA3 0.450 4.394 3.960 -0.026 0.000 0.310 148 G C -0.600 174.348 174.900 0.080 0.000 1.279 148 G CA -0.870 44.361 45.100 0.219 0.000 0.974 148 G HN 0.316 nan 8.290 nan 0.000 0.484 149 K N 0.381 120.826 120.400 0.076 0.000 2.382 149 K HA 0.195 4.500 4.320 -0.026 0.000 0.275 149 K C -0.630 175.981 176.600 0.017 0.000 1.009 149 K CA -0.420 55.894 56.287 0.046 0.000 0.970 149 K CB 0.259 32.780 32.500 0.035 0.000 0.934 149 K HN 0.444 nan 8.250 nan 0.000 0.479 150 Y N 5.213 125.437 120.300 -0.128 0.000 2.393 150 Y HA 0.334 4.868 4.550 -0.026 0.000 0.338 150 Y C -1.202 174.669 175.900 -0.049 0.000 1.029 150 Y CA -0.489 57.498 58.100 -0.188 0.000 1.239 150 Y CB 0.277 38.607 38.460 -0.215 0.000 1.170 150 Y HN 0.453 nan 8.280 nan 0.000 0.515 151 L N 9.992 130.899 121.223 -0.526 0.000 2.305 151 L HA 0.514 4.838 4.340 -0.026 0.000 0.284 151 L C -2.257 174.153 176.870 -0.767 0.000 1.013 151 L CA -2.079 52.427 54.840 -0.557 0.000 0.819 151 L CB 1.841 43.761 42.059 -0.231 0.000 1.227 151 L HN 0.561 nan 8.230 nan 0.000 0.417 152 P HA 0.167 nan 4.420 nan 0.000 0.277 152 P C -0.739 176.491 177.300 -0.116 0.000 1.240 152 P CA -0.397 62.451 63.100 -0.420 0.000 0.798 152 P CB 1.203 32.790 31.700 -0.188 0.000 0.979 153 T N 3.279 117.841 114.554 0.013 0.000 2.749 153 T HA 0.326 4.661 4.350 -0.026 0.000 0.287 153 T C 0.032 174.769 174.700 0.063 0.000 0.970 153 T CA -0.369 61.758 62.100 0.045 0.000 0.980 153 T CB 0.389 69.293 68.868 0.060 0.000 0.924 153 T HN 0.276 nan 8.240 nan 0.000 0.456 154 K N 3.092 123.536 120.400 0.074 0.000 2.395 154 K HA 0.603 4.907 4.320 -0.026 0.000 0.247 154 K C -2.461 174.201 176.600 0.104 0.000 0.973 154 K CA -1.970 54.364 56.287 0.077 0.000 0.828 154 K CB 1.058 33.601 32.500 0.072 0.000 1.272 154 K HN 0.313 nan 8.250 nan 0.000 0.439 155 P HA 0.121 nan 4.420 nan 0.000 0.270 155 P C -1.046 176.317 177.300 0.105 0.000 1.223 155 P CA -0.175 62.917 63.100 -0.013 0.000 0.785 155 P CB 0.280 31.950 31.700 -0.050 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574