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 1ha7_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 0.000 176.026 176.300 -0.457 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.339 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 F N 0.490 120.454 119.950 0.022 0.000 2.563 2 F HA 0.686 5.213 4.527 0.000 0.000 0.316 2 F C -0.475 175.346 175.800 0.036 0.000 1.076 2 F CA -0.330 57.689 58.000 0.032 0.000 0.921 2 F CB 1.824 40.840 39.000 0.028 0.000 1.209 2 F HN 0.827 nan 8.300 nan 0.000 0.462 3 D N 0.827 121.393 120.400 0.277 0.000 2.449 3 D HA 0.528 5.168 4.640 -0.000 0.000 0.250 3 D C 0.768 177.125 176.300 0.095 0.000 1.050 3 D CA -0.565 53.533 54.000 0.163 0.000 1.024 3 D CB 0.979 41.887 40.800 0.180 0.000 1.218 3 D HN 0.516 nan 8.370 nan 0.000 0.566 4 A N -0.328 122.458 122.820 -0.056 0.000 1.903 4 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 4 A C 1.875 179.342 177.584 -0.194 0.000 1.191 4 A CA 1.525 53.443 52.037 -0.200 0.000 0.638 4 A CB -1.186 17.567 19.000 -0.412 0.000 0.823 4 A HN 0.548 nan 8.150 nan 0.000 0.451 5 F N 0.678 120.639 119.950 0.019 0.000 2.084 5 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 5 F C 2.984 178.788 175.800 0.006 0.000 1.111 5 F CA 1.856 59.861 58.000 0.008 0.000 1.224 5 F CB -1.270 37.738 39.000 0.013 0.000 0.991 5 F HN 0.344 nan 8.300 nan 0.000 0.471 6 T N -1.825 112.883 114.554 0.256 0.000 2.962 6 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 6 T C 1.824 176.501 174.700 -0.039 0.000 1.088 6 T CA 1.245 63.459 62.100 0.190 0.000 1.127 6 T CB -0.267 68.808 68.868 0.345 0.000 0.883 6 T HN 0.032 nan 8.240 nan 0.000 0.493 7 K N 1.579 121.909 120.400 -0.117 0.000 2.001 7 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 7 K C 2.102 178.516 176.600 -0.309 0.000 1.048 7 K CA 1.467 57.505 56.287 -0.415 0.000 0.932 7 K CB -0.989 31.398 32.500 -0.188 0.000 0.715 7 K HN 0.300 nan 8.250 nan 0.000 0.437 8 V N 0.244 120.076 119.914 -0.137 0.000 2.427 8 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 8 V C 2.330 178.381 176.094 -0.072 0.000 1.051 8 V CA 1.546 63.793 62.300 -0.087 0.000 1.048 8 V CB -0.347 31.458 31.823 -0.029 0.000 0.666 8 V HN 0.130 nan 8.190 nan 0.000 0.456 9 V N 1.259 121.148 119.914 -0.041 0.000 2.295 9 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 9 V C 2.781 178.845 176.094 -0.049 0.000 1.049 9 V CA 2.442 64.733 62.300 -0.015 0.000 1.024 9 V CB -0.861 30.983 31.823 0.034 0.000 0.648 9 V HN 0.780 nan 8.190 nan 0.000 0.447 10 S N -0.256 115.372 115.700 -0.121 0.000 2.399 10 S HA -0.307 4.163 4.470 -0.000 0.000 0.231 10 S C 1.870 176.402 174.600 -0.114 0.000 1.022 10 S CA 1.728 59.855 58.200 -0.121 0.000 0.983 10 S CB -0.499 62.529 63.200 -0.287 0.000 0.803 10 S HN 0.712 nan 8.310 nan 0.000 0.480 11 Q N 1.081 120.791 119.800 -0.150 0.000 2.123 11 Q HA 0.157 4.497 4.340 -0.000 0.000 0.199 11 Q C 2.607 178.576 176.000 -0.053 0.000 0.966 11 Q CA 1.224 56.969 55.803 -0.098 0.000 0.845 11 Q CB -0.485 28.191 28.738 -0.104 0.000 0.907 11 Q HN 0.768 nan 8.270 nan 0.000 0.439 12 A N 1.163 123.956 122.820 -0.046 0.000 1.930 12 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 12 A C 1.674 179.250 177.584 -0.013 0.000 1.175 12 A CA 1.778 53.801 52.037 -0.023 0.000 0.627 12 A CB -0.495 18.496 19.000 -0.016 0.000 0.815 12 A HN 0.365 nan 8.150 nan 0.000 0.443 13 D N -1.069 119.324 120.400 -0.011 0.000 2.144 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 13 D C 1.885 178.186 176.300 0.002 0.000 0.978 13 D CA 1.832 55.833 54.000 0.001 0.000 0.833 13 D CB -0.177 40.630 40.800 0.013 0.000 0.961 13 D HN 0.310 nan 8.370 nan 0.000 0.470 14 T N -0.336 114.216 114.554 -0.003 0.000 2.759 14 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 14 T C 1.687 176.386 174.700 -0.001 0.000 1.042 14 T CA 1.119 63.219 62.100 0.000 0.000 1.140 14 T CB -0.120 68.745 68.868 -0.005 0.000 0.864 14 T HN 0.226 nan 8.240 nan 0.000 0.455 15 R N 0.247 120.744 120.500 -0.005 0.000 2.317 15 R HA 0.276 4.616 4.340 -0.000 0.000 0.208 15 R C 1.511 177.810 176.300 -0.002 0.000 0.914 15 R CA 0.341 56.439 56.100 -0.004 0.000 1.060 15 R CB 0.216 30.511 30.300 -0.007 0.000 1.015 15 R HN 0.382 nan 8.270 nan 0.000 0.498 16 G N 2.210 111.010 108.800 -0.000 0.000 2.305 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 16 G C -0.401 174.499 174.900 0.001 0.000 1.036 16 G CA 0.512 45.613 45.100 0.002 0.000 0.887 16 G HN 0.430 nan 8.290 nan 0.000 0.505 17 E N -1.062 119.137 120.200 -0.001 0.000 2.299 17 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 17 E C 0.407 177.007 176.600 -0.001 0.000 0.911 17 E CA -1.086 55.313 56.400 -0.001 0.000 0.789 17 E CB 1.206 30.905 29.700 -0.003 0.000 1.246 17 E HN 0.285 nan 8.360 nan 0.000 0.427 18 M N 1.470 121.070 119.600 0.001 0.000 2.291 18 M HA 0.284 4.764 4.480 -0.000 0.000 0.324 18 M C -0.122 176.179 176.300 0.002 0.000 1.148 18 M CA -0.550 54.751 55.300 0.002 0.000 1.104 18 M CB 0.633 33.234 32.600 0.002 0.000 1.483 18 M HN 0.243 nan 8.290 nan 0.000 0.467 19 L N 1.516 122.742 121.223 0.005 0.000 2.485 19 L HA 0.068 4.408 4.340 -0.000 0.000 0.275 19 L C 0.709 177.582 176.870 0.005 0.000 1.207 19 L CA -0.224 54.620 54.840 0.006 0.000 0.855 19 L CB 0.299 42.367 42.059 0.015 0.000 1.114 19 L HN 0.835 nan 8.230 nan 0.000 0.485 20 S N 0.754 116.456 115.700 0.003 0.000 2.614 20 S HA 0.112 4.582 4.470 -0.000 0.000 0.265 20 S C 1.070 175.673 174.600 0.005 0.000 1.303 20 S CA -0.566 57.636 58.200 0.003 0.000 1.000 20 S CB 1.395 64.595 63.200 0.000 0.000 0.935 20 S HN 0.636 nan 8.310 nan 0.000 0.551 21 T N 1.815 116.372 114.554 0.005 0.000 2.759 21 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 21 T C 2.126 176.830 174.700 0.007 0.000 1.042 21 T CA 1.619 63.722 62.100 0.006 0.000 1.140 21 T CB -0.876 67.994 68.868 0.005 0.000 0.864 21 T HN 0.816 nan 8.240 nan 0.000 0.455 22 A N 1.415 124.237 122.820 0.004 0.000 1.877 22 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 22 A C 2.293 179.879 177.584 0.003 0.000 1.186 22 A CA 1.593 53.632 52.037 0.002 0.000 0.620 22 A CB -0.635 18.364 19.000 -0.001 0.000 0.822 22 A HN 0.556 nan 8.150 nan 0.000 0.443 23 Q N -0.576 119.226 119.800 0.003 0.000 2.050 23 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 23 Q C 2.098 178.108 176.000 0.017 0.000 0.980 23 Q CA 1.552 57.357 55.803 0.005 0.000 0.840 23 Q CB -0.322 28.419 28.738 0.004 0.000 0.898 23 Q HN 0.727 nan 8.270 nan 0.000 0.424 24 I N 1.156 121.740 120.570 0.023 0.000 2.179 24 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 24 I C 1.649 177.788 176.117 0.037 0.000 1.088 24 I CA 1.099 62.422 61.300 0.038 0.000 1.357 24 I CB -0.305 37.713 38.000 0.030 0.000 1.051 24 I HN 0.193 nan 8.210 nan 0.000 0.409 25 D N 1.059 121.472 120.400 0.022 0.000 2.182 25 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 25 D C 2.204 178.512 176.300 0.014 0.000 0.986 25 D CA 1.512 55.523 54.000 0.018 0.000 0.847 25 D CB -0.113 40.693 40.800 0.010 0.000 0.942 25 D HN 0.374 nan 8.370 nan 0.000 0.467 26 A N 0.698 123.523 122.820 0.008 0.000 1.902 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 26 A C 2.401 179.980 177.584 -0.009 0.000 1.181 26 A CA 0.812 52.846 52.037 -0.005 0.000 0.623 26 A CB -0.696 18.296 19.000 -0.013 0.000 0.818 26 A HN 0.194 nan 8.150 nan 0.000 0.443 27 L N -0.524 120.705 121.223 0.010 0.000 2.093 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 27 L C 2.778 179.685 176.870 0.060 0.000 1.085 27 L CA 1.315 56.166 54.840 0.018 0.000 0.755 27 L CB -0.353 41.778 42.059 0.121 0.000 0.904 27 L HN 0.310 nan 8.230 nan 0.000 0.435 28 S N -0.654 115.087 115.700 0.068 0.000 2.399 28 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 28 S C 1.830 176.451 174.600 0.035 0.000 1.022 28 S CA 1.235 59.473 58.200 0.064 0.000 0.983 28 S CB -0.161 63.066 63.200 0.045 0.000 0.803 28 S HN 0.360 nan 8.310 nan 0.000 0.480 29 Q N 2.000 121.808 119.800 0.015 0.000 2.046 29 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 29 Q C 2.090 178.084 176.000 -0.009 0.000 0.975 29 Q CA 1.897 57.700 55.803 0.001 0.000 0.836 29 Q CB -0.553 28.181 28.738 -0.007 0.000 0.896 29 Q HN 0.693 nan 8.270 nan 0.000 0.428 30 M N -1.860 117.722 119.600 -0.029 0.000 2.229 30 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 30 M C 1.665 177.943 176.300 -0.036 0.000 1.063 30 M CA 1.553 56.821 55.300 -0.055 0.000 1.114 30 M CB -0.617 31.913 32.600 -0.115 0.000 1.387 30 M HN -0.010 nan 8.290 nan 0.000 0.420 31 V N 1.386 121.303 119.914 0.004 0.000 2.358 31 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 31 V C 2.947 179.058 176.094 0.029 0.000 1.047 31 V CA 1.924 64.256 62.300 0.053 0.000 1.035 31 V CB -1.425 30.470 31.823 0.120 0.000 0.658 31 V HN 0.722 nan 8.190 nan 0.000 0.452 32 A N -0.537 122.295 122.820 0.020 0.000 2.019 32 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 32 A C 1.955 179.542 177.584 0.006 0.000 1.164 32 A CA 1.647 53.692 52.037 0.013 0.000 0.644 32 A CB -0.312 18.694 19.000 0.010 0.000 0.805 32 A HN 0.663 nan 8.150 nan 0.000 0.449 33 E N 0.072 120.271 120.200 -0.002 0.000 2.465 33 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 33 E C 1.652 178.247 176.600 -0.009 0.000 1.028 33 E CA 0.465 56.862 56.400 -0.005 0.000 0.899 33 E CB 0.126 29.820 29.700 -0.009 0.000 1.032 33 E HN 0.770 nan 8.360 nan 0.000 0.468 34 S N 1.032 116.725 115.700 -0.012 0.000 2.383 34 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 34 S C 1.627 176.218 174.600 -0.016 0.000 1.030 34 S CA 1.328 59.514 58.200 -0.025 0.000 1.002 34 S CB -0.472 62.714 63.200 -0.023 0.000 0.829 34 S HN 0.303 nan 8.310 nan 0.000 0.467 35 N N 1.809 120.508 118.700 -0.001 0.000 2.094 35 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 35 N C 1.847 177.365 175.510 0.014 0.000 1.023 35 N CA 1.576 54.631 53.050 0.008 0.000 0.857 35 N CB -0.218 38.276 38.487 0.012 0.000 1.013 35 N HN 0.523 nan 8.380 nan 0.000 0.426 36 K N 0.776 121.183 120.400 0.012 0.000 2.097 36 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 36 K C 2.137 178.753 176.600 0.026 0.000 1.049 36 K CA 0.782 57.080 56.287 0.018 0.000 0.933 36 K CB -0.106 32.401 32.500 0.013 0.000 0.717 36 K HN 0.196 nan 8.250 nan 0.000 0.442 37 R N 1.379 121.888 120.500 0.016 0.000 2.081 37 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 37 R C 2.194 178.520 176.300 0.044 0.000 1.131 37 R CA 1.115 57.229 56.100 0.024 0.000 0.960 37 R CB -0.203 30.090 30.300 -0.013 0.000 0.856 37 R HN 0.119 nan 8.270 nan 0.000 0.436 38 L N 0.613 121.853 121.223 0.029 0.000 2.093 38 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 38 L C 2.135 179.055 176.870 0.083 0.000 1.085 38 L CA 1.112 55.992 54.840 0.067 0.000 0.755 38 L CB -0.530 41.557 42.059 0.048 0.000 0.904 38 L HN 0.262 nan 8.230 nan 0.000 0.435 39 D N 0.341 120.776 120.400 0.059 0.000 2.104 39 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 39 D C 2.209 178.550 176.300 0.067 0.000 0.994 39 D CA 1.614 55.648 54.000 0.056 0.000 0.830 39 D CB 0.118 40.943 40.800 0.042 0.000 0.959 39 D HN 0.316 nan 8.370 nan 0.000 0.452 40 A N 0.730 123.594 122.820 0.073 0.000 1.883 40 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 40 A C 2.609 180.257 177.584 0.106 0.000 1.186 40 A CA 1.592 53.681 52.037 0.088 0.000 0.624 40 A CB -0.885 18.173 19.000 0.096 0.000 0.822 40 A HN 0.160 nan 8.150 nan 0.000 0.444 41 V N 1.198 121.188 119.914 0.126 0.000 2.287 41 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 41 V C 2.496 178.656 176.094 0.109 0.000 1.053 41 V CA 2.257 64.645 62.300 0.147 0.000 1.027 41 V CB -1.005 30.960 31.823 0.236 0.000 0.646 41 V HN 0.805 nan 8.190 nan 0.000 0.447 42 N N -0.001 118.759 118.700 0.100 0.000 2.244 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 42 N C 2.087 177.632 175.510 0.058 0.000 1.016 42 N CA 1.187 54.281 53.050 0.074 0.000 0.866 42 N CB 0.034 38.562 38.487 0.068 0.000 0.980 42 N HN 0.456 nan 8.380 nan 0.000 0.430 43 R N 0.142 120.679 120.500 0.061 0.000 2.090 43 R HA 0.087 4.427 4.340 -0.000 0.000 0.228 43 R C 2.284 178.616 176.300 0.053 0.000 1.110 43 R CA 0.730 56.861 56.100 0.051 0.000 0.973 43 R CB 0.009 30.338 30.300 0.049 0.000 0.869 43 R HN 0.303 nan 8.270 nan 0.000 0.440 44 I N -0.083 120.529 120.570 0.070 0.000 2.277 44 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 44 I C 1.957 178.106 176.117 0.053 0.000 1.094 44 I CA 1.184 62.531 61.300 0.078 0.000 1.393 44 I CB -0.380 37.689 38.000 0.116 0.000 1.078 44 I HN 0.128 nan 8.210 nan 0.000 0.417 45 T N 0.253 114.832 114.554 0.043 0.000 2.684 45 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 45 T C 2.018 176.728 174.700 0.017 0.000 1.036 45 T CA 1.846 63.957 62.100 0.019 0.000 1.148 45 T CB -0.266 68.612 68.868 0.018 0.000 0.863 45 T HN 0.241 nan 8.240 nan 0.000 0.436 46 S N 1.656 117.371 115.700 0.025 0.000 2.469 46 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 46 S C 1.195 175.806 174.600 0.018 0.000 0.998 46 S CA 0.800 59.012 58.200 0.020 0.000 0.957 46 S CB -0.266 62.948 63.200 0.024 0.000 0.764 46 S HN 0.560 nan 8.310 nan 0.000 0.514 47 N N 0.129 118.842 118.700 0.022 0.000 2.351 47 N HA 0.433 5.173 4.740 -0.000 0.000 0.254 47 N C 1.006 176.527 175.510 0.019 0.000 1.241 47 N CA 0.286 53.348 53.050 0.019 0.000 0.883 47 N CB 0.481 38.980 38.487 0.021 0.000 1.202 47 N HN 0.227 nan 8.380 nan 0.000 0.512 48 A N 0.180 123.010 122.820 0.016 0.000 1.865 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 48 A C 2.175 179.766 177.584 0.011 0.000 1.191 48 A CA 1.776 53.820 52.037 0.013 0.000 0.623 48 A CB -0.634 18.364 19.000 -0.004 0.000 0.826 48 A HN 0.281 nan 8.150 nan 0.000 0.444 49 S N -0.572 115.133 115.700 0.008 0.000 2.382 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 49 S C 1.995 176.600 174.600 0.009 0.000 1.027 49 S CA 1.767 59.972 58.200 0.008 0.000 0.991 49 S CB -0.493 62.712 63.200 0.007 0.000 0.823 49 S HN 0.719 nan 8.310 nan 0.000 0.469 50 T N 2.394 116.952 114.554 0.007 0.000 2.812 50 T HA 0.136 4.486 4.350 -0.000 0.000 0.264 50 T C 1.760 176.459 174.700 -0.001 0.000 1.042 50 T CA 0.765 62.867 62.100 0.003 0.000 1.140 50 T CB -0.307 68.563 68.868 0.004 0.000 0.870 50 T HN 0.291 nan 8.240 nan 0.000 0.445 51 I N 0.894 121.467 120.570 0.006 0.000 2.163 51 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 51 I C 2.455 178.571 176.117 -0.001 0.000 1.085 51 I CA 1.071 62.374 61.300 0.005 0.000 1.347 51 I CB -0.429 37.589 38.000 0.031 0.000 1.044 51 I HN 0.097 nan 8.210 nan 0.000 0.408 52 V N 0.822 120.741 119.914 0.008 0.000 2.270 52 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 52 V C 2.658 178.741 176.094 -0.018 0.000 1.043 52 V CA 2.224 64.526 62.300 0.002 0.000 1.014 52 V CB -0.788 31.044 31.823 0.015 0.000 0.645 52 V HN 0.595 nan 8.190 nan 0.000 0.447 53 S N 0.481 116.178 115.700 -0.006 0.000 2.368 53 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 53 S C 1.711 176.293 174.600 -0.030 0.000 1.030 53 S CA 2.138 60.336 58.200 -0.004 0.000 0.999 53 S CB -0.994 62.214 63.200 0.013 0.000 0.844 53 S HN 0.719 nan 8.310 nan 0.000 0.459 54 N N 1.982 120.663 118.700 -0.032 0.000 2.142 54 N HA 0.068 4.808 4.740 -0.000 0.000 0.186 54 N C 2.079 177.540 175.510 -0.081 0.000 1.023 54 N CA 0.906 53.930 53.050 -0.044 0.000 0.852 54 N CB -0.384 38.083 38.487 -0.033 0.000 0.998 54 N HN 0.591 nan 8.380 nan 0.000 0.424 55 A N 1.234 124.001 122.820 -0.089 0.000 1.902 55 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 55 A C 2.306 179.758 177.584 -0.221 0.000 1.181 55 A CA 1.638 53.602 52.037 -0.121 0.000 0.623 55 A CB -0.696 18.253 19.000 -0.086 0.000 0.818 55 A HN 0.347 nan 8.150 nan 0.000 0.443 56 A N -0.435 122.228 122.820 -0.262 0.000 1.873 56 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 56 A C 2.262 179.397 177.584 -0.748 0.000 1.186 56 A CA 1.565 53.261 52.037 -0.568 0.000 0.616 56 A CB -0.551 18.253 19.000 -0.326 0.000 0.823 56 A HN 0.510 nan 8.150 nan 0.000 0.442 57 R N -0.253 120.080 120.500 -0.278 0.000 2.094 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 57 R C 2.538 178.766 176.300 -0.119 0.000 1.137 57 R CA 2.005 58.053 56.100 -0.086 0.000 0.943 57 R CB -0.452 29.845 30.300 -0.004 0.000 0.850 57 R HN 0.524 nan 8.270 nan 0.000 0.433 58 S N 0.344 115.960 115.700 -0.140 0.000 2.383 58 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 58 S C 1.924 176.447 174.600 -0.128 0.000 1.030 58 S CA 1.300 59.438 58.200 -0.102 0.000 1.002 58 S CB -0.264 62.881 63.200 -0.091 0.000 0.829 58 S HN 0.377 nan 8.310 nan 0.000 0.467 59 L N 0.578 121.643 121.223 -0.263 0.000 2.056 59 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 59 L C 1.788 178.603 176.870 -0.093 0.000 1.078 59 L CA 1.926 56.621 54.840 -0.242 0.000 0.749 59 L CB -0.975 40.852 42.059 -0.387 0.000 0.901 59 L HN 0.319 nan 8.230 nan 0.000 0.433 60 F N 0.183 120.133 119.950 0.000 0.000 2.259 60 F HA 0.060 4.588 4.527 0.000 0.000 0.298 60 F C 2.574 178.376 175.800 0.002 0.000 1.088 60 F CA 0.663 58.664 58.000 0.003 0.000 1.358 60 F CB -1.718 37.287 39.000 0.009 0.000 1.040 60 F HN 0.195 nan 8.300 nan 0.000 0.505 61 A N -0.594 122.319 122.820 0.155 0.000 2.014 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 61 A C 2.179 179.796 177.584 0.055 0.000 1.163 61 A CA 1.491 53.581 52.037 0.089 0.000 0.652 61 A CB -0.661 18.371 19.000 0.052 0.000 0.808 61 A HN 0.417 nan 8.150 nan 0.000 0.449 62 E N -0.668 119.556 120.200 0.041 0.000 2.190 62 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 62 E C 0.279 176.900 176.600 0.035 0.000 0.978 62 E CA 0.360 56.773 56.400 0.022 0.000 0.839 62 E CB 0.118 29.815 29.700 -0.004 0.000 0.787 62 E HN 0.675 nan 8.360 nan 0.000 0.473 63 Q N 0.575 120.415 119.800 0.066 0.000 3.122 63 Q HA 0.167 4.507 4.340 -0.000 0.000 0.282 63 Q C -2.166 173.890 176.000 0.092 0.000 0.947 63 Q CA -1.572 54.272 55.803 0.069 0.000 0.812 63 Q CB 1.611 30.390 28.738 0.069 0.000 1.333 63 Q HN 0.163 nan 8.270 nan 0.000 0.430 64 P HA -0.289 nan 4.420 nan 0.000 0.220 64 P C 1.218 178.534 177.300 0.026 0.000 1.144 64 P CA 1.360 64.491 63.100 0.051 0.000 0.800 64 P CB 0.305 32.023 31.700 0.031 0.000 0.772 65 Q N 0.192 120.006 119.800 0.023 0.000 2.291 65 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 65 Q C 2.162 178.166 176.000 0.007 0.000 0.976 65 Q CA 1.141 56.946 55.803 0.004 0.000 0.875 65 Q CB -1.311 27.430 28.738 0.005 0.000 0.927 65 Q HN 0.312 nan 8.270 nan 0.000 0.450 66 L N 0.930 122.173 121.223 0.034 0.000 2.093 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 66 L C 2.520 179.368 176.870 -0.036 0.000 1.085 66 L CA 1.337 56.197 54.840 0.032 0.000 0.755 66 L CB -0.396 41.740 42.059 0.129 0.000 0.904 66 L HN 0.303 nan 8.230 nan 0.000 0.435 67 I N -3.427 117.099 120.570 -0.073 0.000 3.941 67 I HA 0.294 4.464 4.170 -0.000 0.000 0.321 67 I C 1.229 177.340 176.117 -0.009 0.000 1.284 67 I CA -0.395 60.843 61.300 -0.103 0.000 1.226 67 I CB -0.236 37.629 38.000 -0.225 0.000 1.045 67 I HN -0.048 nan 8.210 nan 0.000 0.420 68 A N 2.683 125.476 122.820 -0.045 0.000 2.483 68 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 68 A C -2.250 175.177 177.584 -0.261 0.000 1.070 68 A CA -0.834 51.138 52.037 -0.108 0.000 0.770 68 A CB -0.810 18.138 19.000 -0.087 0.000 1.008 68 A HN 0.127 nan 8.150 nan 0.000 0.497 69 P HA 0.167 nan 4.420 nan 0.000 0.261 69 P C 1.116 178.057 177.300 -0.597 0.000 1.173 69 P CA 2.129 64.554 63.100 -1.125 0.000 0.760 69 P CB 0.451 31.702 31.700 -0.749 0.000 0.783 70 G N 1.982 110.486 108.800 -0.493 0.000 2.268 70 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.240 70 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.240 70 G C 0.756 175.653 174.900 -0.006 0.000 1.010 70 G CA -0.089 44.946 45.100 -0.109 0.000 0.618 70 G HN 0.880 nan 8.290 nan 0.000 0.516 76 Y N 2.425 122.659 120.300 -0.109 0.000 2.307 76 Y HA 0.496 5.046 4.550 -0.000 0.000 0.324 76 Y C 0.717 176.575 175.900 -0.071 0.000 1.238 76 Y CA 1.039 59.079 58.100 -0.099 0.000 1.280 76 Y CB 0.788 39.206 38.460 -0.071 0.000 1.248 76 Y HN 1.381 nan 8.280 nan 0.000 0.508 77 T N 0.941 114.847 114.554 -1.080 0.000 0.541 77 T HA -0.174 4.176 4.350 -0.000 0.000 0.774 77 T C 0.433 174.919 174.700 -0.355 0.000 0.992 77 T CA 0.083 61.718 62.100 -0.776 0.000 4.077 77 T CB -1.672 66.877 68.868 -0.531 0.000 2.303 77 T HN 0.792 nan 8.240 nan 0.000 0.398 78 S N 1.197 116.745 115.700 -0.254 0.000 2.370 78 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 78 S C 2.019 176.557 174.600 -0.104 0.000 1.033 78 S CA 1.556 59.668 58.200 -0.146 0.000 1.011 78 S CB -0.396 62.740 63.200 -0.105 0.000 0.852 78 S HN 0.789 nan 8.310 nan 0.000 0.457 79 R N 0.967 121.407 120.500 -0.101 0.000 2.081 79 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 79 R C 2.416 178.689 176.300 -0.046 0.000 1.131 79 R CA 1.076 57.141 56.100 -0.060 0.000 0.960 79 R CB -0.065 30.205 30.300 -0.051 0.000 0.856 79 R HN 0.280 nan 8.270 nan 0.000 0.436 80 R N -0.197 120.262 120.500 -0.068 0.000 2.090 80 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 80 R C 2.244 178.525 176.300 -0.030 0.000 1.110 80 R CA 1.376 57.453 56.100 -0.038 0.000 0.973 80 R CB -0.330 29.944 30.300 -0.044 0.000 0.869 80 R HN 0.231 nan 8.270 nan 0.000 0.440 81 M N 0.993 120.551 119.600 -0.070 0.000 2.117 81 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 81 M C 2.087 178.394 176.300 0.010 0.000 1.065 81 M CA 1.700 56.965 55.300 -0.058 0.000 1.114 81 M CB -0.385 32.146 32.600 -0.115 0.000 1.361 81 M HN 0.081 nan 8.290 nan 0.000 0.408 82 A N -0.204 122.614 122.820 -0.003 0.000 1.933 82 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 82 A C 2.376 179.982 177.584 0.037 0.000 1.175 82 A CA 1.947 53.995 52.037 0.018 0.000 0.628 82 A CB -1.391 17.610 19.000 0.001 0.000 0.814 82 A HN 0.667 nan 8.150 nan 0.000 0.444 83 A N -1.226 121.615 122.820 0.035 0.000 1.930 83 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 83 A C 2.368 180.003 177.584 0.084 0.000 1.175 83 A CA 1.578 53.648 52.037 0.055 0.000 0.627 83 A CB -1.306 17.726 19.000 0.052 0.000 0.815 83 A HN 0.771 nan 8.150 nan 0.000 0.443 84 C N -0.438 118.915 119.300 0.089 0.000 2.453 84 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 84 C C 2.615 177.682 174.990 0.130 0.000 1.262 84 C CA 1.114 60.206 59.018 0.123 0.000 1.718 84 C CB -1.539 26.302 27.740 0.167 0.000 2.031 84 C HN 0.583 nan 8.230 nan 0.000 0.480 85 L N 0.745 122.046 121.223 0.130 0.000 2.042 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 85 L C 3.011 179.926 176.870 0.075 0.000 1.076 85 L CA 2.005 56.909 54.840 0.106 0.000 0.749 85 L CB -0.916 41.203 42.059 0.099 0.000 0.893 85 L HN 0.414 nan 8.230 nan 0.000 0.432 86 R N 0.451 120.993 120.500 0.069 0.000 2.083 86 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 86 R C 1.794 178.137 176.300 0.071 0.000 1.137 86 R CA 2.210 58.345 56.100 0.058 0.000 0.951 86 R CB -0.239 30.093 30.300 0.053 0.000 0.851 86 R HN 0.305 nan 8.270 nan 0.000 0.434 87 D N 0.062 120.520 120.400 0.097 0.000 2.144 87 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 87 D C 1.948 178.312 176.300 0.107 0.000 0.984 87 D CA 1.112 55.186 54.000 0.124 0.000 0.834 87 D CB -0.047 40.868 40.800 0.192 0.000 0.955 87 D HN 0.214 nan 8.370 nan 0.000 0.465 88 M N 0.138 119.791 119.600 0.088 0.000 2.086 88 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 88 M C 2.174 178.509 176.300 0.057 0.000 1.067 88 M CA 1.233 56.575 55.300 0.071 0.000 1.116 88 M CB -0.892 31.737 32.600 0.047 0.000 1.348 88 M HN 0.127 nan 8.290 nan 0.000 0.407 89 E N 0.496 120.721 120.200 0.041 0.000 2.110 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 89 E C 2.047 178.639 176.600 -0.013 0.000 0.988 89 E CA 0.891 57.298 56.400 0.010 0.000 0.804 89 E CB 0.033 29.735 29.700 0.004 0.000 0.745 89 E HN 0.452 nan 8.360 nan 0.000 0.458 90 I N 0.828 121.414 120.570 0.025 0.000 2.179 90 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 90 I C 2.394 178.567 176.117 0.093 0.000 1.088 90 I CA 1.027 62.360 61.300 0.054 0.000 1.357 90 I CB -0.208 37.864 38.000 0.120 0.000 1.051 90 I HN 0.202 nan 8.210 nan 0.000 0.409 91 I N 0.118 120.742 120.570 0.089 0.000 2.226 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 91 I C 2.534 178.640 176.117 -0.017 0.000 1.100 91 I CA 1.218 62.560 61.300 0.071 0.000 1.374 91 I CB -0.303 37.745 38.000 0.081 0.000 1.057 91 I HN 0.248 nan 8.210 nan 0.000 0.413 92 L N 1.120 122.331 121.223 -0.020 0.000 2.083 92 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 92 L C 2.643 179.400 176.870 -0.189 0.000 1.083 92 L CA 1.754 56.557 54.840 -0.062 0.000 0.752 92 L CB -0.649 41.426 42.059 0.027 0.000 0.899 92 L HN 0.100 nan 8.230 nan 0.000 0.433 93 R N -1.901 118.440 120.500 -0.265 0.000 2.070 93 R HA -0.232 4.108 4.340 -0.000 0.000 0.233 93 R C 2.272 178.041 176.300 -0.885 0.000 1.137 93 R CA 2.035 57.795 56.100 -0.567 0.000 0.945 93 R CB -0.604 29.310 30.300 -0.644 0.000 0.845 93 R HN 0.390 nan 8.270 nan 0.000 0.430 94 Y N -0.140 119.828 120.300 -0.553 0.000 2.352 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 94 Y C 2.176 177.899 175.900 -0.296 0.000 1.136 94 Y CA 1.008 58.856 58.100 -0.419 0.000 1.227 94 Y CB -0.033 38.309 38.460 -0.196 0.000 0.991 94 Y HN -0.065 nan 8.280 nan 0.000 0.545 95 V N -0.468 119.320 119.914 -0.210 0.000 2.323 95 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 95 V C 2.464 178.441 176.094 -0.195 0.000 1.041 95 V CA 2.334 64.459 62.300 -0.291 0.000 1.025 95 V CB -1.132 30.327 31.823 -0.607 0.000 0.656 95 V HN 0.599 nan 8.190 nan 0.000 0.451 96 T N -2.401 112.047 114.554 -0.177 0.000 2.881 96 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 96 T C 1.849 176.607 174.700 0.097 0.000 1.068 96 T CA 1.519 63.597 62.100 -0.037 0.000 1.131 96 T CB -0.498 68.337 68.868 -0.055 0.000 0.871 96 T HN 0.387 nan 8.240 nan 0.000 0.479 97 Y N 2.145 122.388 120.300 -0.095 0.000 2.163 97 Y HA 0.268 4.818 4.550 -0.000 0.000 0.288 97 Y C 3.122 179.005 175.900 -0.029 0.000 1.136 97 Y CA -0.065 57.992 58.100 -0.072 0.000 1.147 97 Y CB -1.473 36.929 38.460 -0.096 0.000 0.987 97 Y HN 0.363 nan 8.280 nan 0.000 0.509 98 A N -0.371 122.448 122.820 -0.002 0.000 1.902 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 98 A C 2.545 180.007 177.584 -0.203 0.000 1.181 98 A CA 1.962 53.811 52.037 -0.314 0.000 0.623 98 A CB -1.174 17.266 19.000 -0.933 0.000 0.818 98 A HN 0.232 nan 8.150 nan 0.000 0.443 99 V N -1.297 118.608 119.914 -0.015 0.000 2.343 99 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 99 V C 2.263 178.474 176.094 0.196 0.000 1.051 99 V CA 2.123 64.554 62.300 0.217 0.000 1.036 99 V CB -0.875 31.086 31.823 0.231 0.000 0.654 99 V HN 0.654 nan 8.190 nan 0.000 0.451 100 F N 1.439 121.424 119.950 0.058 0.000 2.113 100 F HA -0.098 4.429 4.527 0.000 0.000 0.297 100 F C 2.247 178.069 175.800 0.038 0.000 1.103 100 F CA 1.607 59.639 58.000 0.054 0.000 1.248 100 F CB -0.428 38.608 39.000 0.060 0.000 0.999 100 F HN 0.068 nan 8.300 nan 0.000 0.475 101 A N -0.169 122.815 122.820 0.275 0.000 2.014 101 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 101 A C 1.920 179.516 177.584 0.020 0.000 1.163 101 A CA 1.100 53.223 52.037 0.145 0.000 0.652 101 A CB -1.446 17.653 19.000 0.166 0.000 0.808 101 A HN 1.131 nan 8.150 nan 0.000 0.449 102 G N -1.126 107.698 108.800 0.040 0.000 2.149 102 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.235 102 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.235 102 G C -0.263 174.690 174.900 0.088 0.000 1.018 102 G CA 0.585 45.714 45.100 0.048 0.000 0.728 102 G HN 0.858 nan 8.290 nan 0.000 0.508 103 D N -1.997 118.449 120.400 0.077 0.000 2.803 103 D HA 0.678 5.318 4.640 -0.000 0.000 0.218 103 D C 0.760 177.042 176.300 -0.030 0.000 1.245 103 D CA 0.401 54.455 54.000 0.090 0.000 0.821 103 D CB 0.754 41.617 40.800 0.105 0.000 1.626 103 D HN 0.536 nan 8.370 nan 0.000 0.487 104 A N 1.646 124.489 122.820 0.039 0.000 2.208 104 A HA 0.063 4.383 4.320 -0.000 0.000 0.209 104 A C 1.909 179.488 177.584 -0.009 0.000 1.161 104 A CA 1.139 53.135 52.037 -0.068 0.000 0.782 104 A CB -0.599 18.488 19.000 0.146 0.000 0.816 104 A HN 0.566 nan 8.150 nan 0.000 0.477 105 S N -0.190 115.545 115.700 0.057 0.000 2.374 105 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 105 S C 1.808 176.413 174.600 0.007 0.000 1.037 105 S CA 1.503 59.739 58.200 0.061 0.000 1.024 105 S CB -1.130 62.153 63.200 0.138 0.000 0.861 105 S HN 0.554 nan 8.310 nan 0.000 0.456 106 V N 1.414 121.338 119.914 0.017 0.000 2.343 106 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 106 V C 2.361 178.480 176.094 0.042 0.000 1.051 106 V CA 2.019 64.350 62.300 0.052 0.000 1.036 106 V CB -0.567 31.332 31.823 0.127 0.000 0.654 106 V HN 0.564 nan 8.190 nan 0.000 0.451 107 L N 0.221 121.451 121.223 0.011 0.000 2.046 107 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 107 L C 2.459 179.257 176.870 -0.121 0.000 1.077 107 L CA 2.118 56.926 54.840 -0.052 0.000 0.747 107 L CB -1.059 40.951 42.059 -0.083 0.000 0.896 107 L HN 0.312 nan 8.230 nan 0.000 0.432 108 E N 0.088 120.248 120.200 -0.067 0.000 2.028 108 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 108 E C 1.936 178.484 176.600 -0.087 0.000 0.988 108 E CA 1.506 57.872 56.400 -0.056 0.000 0.799 108 E CB -0.331 29.364 29.700 -0.008 0.000 0.755 108 E HN 0.589 nan 8.360 nan 0.000 0.447 109 D N 0.111 120.462 120.400 -0.082 0.000 2.123 109 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 109 D C 1.845 178.062 176.300 -0.138 0.000 0.976 109 D CA 0.919 54.864 54.000 -0.091 0.000 0.831 109 D CB -0.101 40.654 40.800 -0.075 0.000 0.974 109 D HN 0.126 nan 8.370 nan 0.000 0.469 110 R N -0.929 119.446 120.500 -0.208 0.000 2.308 110 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 110 R C 1.653 177.632 176.300 -0.535 0.000 0.898 110 R CA 0.016 55.938 56.100 -0.296 0.000 1.046 110 R CB 0.464 30.647 30.300 -0.195 0.000 1.026 110 R HN 0.179 nan 8.270 nan 0.000 0.512 111 C N -0.641 118.314 119.300 -0.576 0.000 2.508 111 C HA 0.284 4.744 4.460 -0.000 0.000 0.407 111 C C 1.993 176.821 174.990 -0.270 0.000 1.494 111 C CA -0.201 58.489 59.018 -0.545 0.000 2.531 111 C CB -0.368 26.928 27.740 -0.739 0.000 2.480 111 C HN 0.342 nan 8.230 nan 0.000 0.614 112 L N 1.470 122.575 121.223 -0.197 0.000 2.179 112 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 112 L C 1.070 177.881 176.870 -0.098 0.000 1.096 112 L CA 0.748 55.521 54.840 -0.112 0.000 0.779 112 L CB -0.942 41.080 42.059 -0.062 0.000 0.922 112 L HN 0.505 nan 8.230 nan 0.000 0.443 113 N N 0.685 119.322 118.700 -0.105 0.000 2.429 113 N HA 0.060 4.800 4.740 -0.000 0.000 0.271 113 N C 1.022 176.478 175.510 -0.090 0.000 1.272 113 N CA 0.654 53.655 53.050 -0.080 0.000 0.921 113 N CB 0.364 38.807 38.487 -0.074 0.000 1.128 113 N HN 0.346 nan 8.380 nan 0.000 0.481 114 G N 2.847 111.602 108.800 -0.075 0.000 2.176 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 114 G C 0.657 175.483 174.900 -0.124 0.000 0.979 114 G CA 0.262 45.312 45.100 -0.082 0.000 0.641 114 G HN 0.559 nan 8.290 nan 0.000 0.530 115 L N 1.059 122.191 121.223 -0.152 0.000 2.056 115 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 115 L C 2.742 179.467 176.870 -0.241 0.000 1.078 115 L CA 2.894 57.572 54.840 -0.270 0.000 0.749 115 L CB -0.621 41.297 42.059 -0.236 0.000 0.901 115 L HN 0.449 nan 8.230 nan 0.000 0.433 116 R N -0.577 119.884 120.500 -0.064 0.000 2.096 116 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 116 R C 2.019 178.333 176.300 0.023 0.000 1.139 116 R CA 1.947 58.071 56.100 0.039 0.000 0.952 116 R CB -0.164 30.162 30.300 0.043 0.000 0.854 116 R HN 0.347 nan 8.270 nan 0.000 0.436 117 E N -0.182 120.005 120.200 -0.022 0.000 2.077 117 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 117 E C 2.000 178.584 176.600 -0.026 0.000 0.989 117 E CA 2.059 58.450 56.400 -0.015 0.000 0.800 117 E CB -0.418 29.266 29.700 -0.027 0.000 0.746 117 E HN 0.362 nan 8.360 nan 0.000 0.452 118 T N 0.241 114.735 114.554 -0.101 0.000 2.684 118 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 118 T C 1.371 176.055 174.700 -0.027 0.000 1.036 118 T CA 1.430 63.456 62.100 -0.124 0.000 1.148 118 T CB -0.446 68.260 68.868 -0.270 0.000 0.863 118 T HN 0.160 nan 8.240 nan 0.000 0.436 119 Y N 0.672 120.977 120.300 0.009 0.000 2.293 119 Y HA 0.106 4.656 4.550 -0.000 0.000 0.291 119 Y C 2.105 178.014 175.900 0.014 0.000 1.137 119 Y CA -0.465 57.644 58.100 0.014 0.000 1.202 119 Y CB -0.946 37.525 38.460 0.018 0.000 0.990 119 Y HN 0.102 nan 8.280 nan 0.000 0.537 120 L N 0.203 121.525 121.223 0.165 0.000 2.017 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 120 L C 2.360 179.274 176.870 0.072 0.000 1.073 120 L CA 2.111 57.009 54.840 0.097 0.000 0.745 120 L CB -1.105 40.992 42.059 0.064 0.000 0.894 120 L HN 0.114 nan 8.230 nan 0.000 0.432 121 A N -1.030 121.826 122.820 0.060 0.000 1.969 121 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 121 A C 2.229 179.845 177.584 0.054 0.000 1.169 121 A CA 1.694 53.757 52.037 0.044 0.000 0.635 121 A CB -0.689 18.327 19.000 0.026 0.000 0.810 121 A HN 0.504 nan 8.150 nan 0.000 0.445 122 L N -1.852 119.419 121.223 0.081 0.000 2.095 122 L HA 0.141 4.481 4.340 -0.000 0.000 0.204 122 L C 1.801 178.715 176.870 0.074 0.000 1.080 122 L CA 0.927 55.819 54.840 0.086 0.000 0.759 122 L CB -0.327 41.813 42.059 0.135 0.000 0.914 122 L HN 0.587 nan 8.230 nan 0.000 0.439 123 G N -0.180 108.668 108.800 0.079 0.000 2.135 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.183 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.183 123 G C 0.148 175.070 174.900 0.035 0.000 1.004 123 G CA -0.122 45.009 45.100 0.051 0.000 0.677 123 G HN 0.186 nan 8.290 nan 0.000 0.512 124 T N 3.507 118.086 114.554 0.043 0.000 2.749 124 T HA 0.494 4.844 4.350 -0.000 0.000 0.295 124 T C -1.772 172.859 174.700 -0.115 0.000 0.936 124 T CA -0.609 61.453 62.100 -0.063 0.000 1.060 124 T CB 1.783 70.555 68.868 -0.161 0.000 0.904 124 T HN 0.200 nan 8.240 nan 0.000 0.500 125 P HA 0.101 nan 4.420 nan 0.000 0.263 125 P C 1.208 178.430 177.300 -0.131 0.000 1.345 125 P CA -0.086 62.968 63.100 -0.077 0.000 1.119 125 P CB 0.146 31.820 31.700 -0.043 0.000 1.363 126 G N 3.103 111.843 108.800 -0.100 0.000 2.475 126 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 126 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 126 G C 1.712 176.590 174.900 -0.035 0.000 1.125 126 G CA 0.834 45.891 45.100 -0.072 0.000 0.755 126 G HN 0.499 nan 8.290 nan 0.000 0.565 127 S N 0.090 115.778 115.700 -0.021 0.000 2.383 127 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 127 S C 2.658 177.247 174.600 -0.018 0.000 1.026 127 S CA 1.778 59.974 58.200 -0.007 0.000 0.981 127 S CB -0.292 62.907 63.200 -0.001 0.000 0.818 127 S HN 0.335 nan 8.310 nan 0.000 0.472 128 S N 0.754 116.433 115.700 -0.036 0.000 2.368 128 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 128 S C 1.894 176.468 174.600 -0.044 0.000 1.029 128 S CA 1.250 59.432 58.200 -0.031 0.000 0.988 128 S CB -0.448 62.740 63.200 -0.021 0.000 0.838 128 S HN 0.431 nan 8.310 nan 0.000 0.462 129 V N 2.264 122.129 119.914 -0.082 0.000 2.392 129 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 129 V C 2.653 178.745 176.094 -0.002 0.000 1.059 129 V CA 1.702 63.962 62.300 -0.067 0.000 1.051 129 V CB -1.267 30.474 31.823 -0.137 0.000 0.658 129 V HN 0.541 nan 8.190 nan 0.000 0.455 130 A N -0.140 122.685 122.820 0.007 0.000 1.933 130 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 130 A C 2.396 179.989 177.584 0.016 0.000 1.175 130 A CA 2.086 54.142 52.037 0.031 0.000 0.628 130 A CB -0.651 18.367 19.000 0.031 0.000 0.814 130 A HN 0.353 nan 8.150 nan 0.000 0.444 131 V N -0.025 119.886 119.914 -0.006 0.000 2.261 131 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 131 V C 2.860 178.934 176.094 -0.033 0.000 1.047 131 V CA 2.037 64.325 62.300 -0.020 0.000 1.015 131 V CB -1.634 30.172 31.823 -0.028 0.000 0.642 131 V HN 0.595 nan 8.190 nan 0.000 0.446 132 G N -0.098 108.677 108.800 -0.042 0.000 2.446 132 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 132 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 132 G C 1.672 176.565 174.900 -0.013 0.000 1.168 132 G CA 1.336 46.401 45.100 -0.058 0.000 0.771 132 G HN 0.384 nan 8.290 nan 0.000 0.551 133 V N 1.561 121.497 119.914 0.038 0.000 2.407 133 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 133 V C 3.122 179.255 176.094 0.065 0.000 1.055 133 V CA 1.925 64.293 62.300 0.113 0.000 1.049 133 V CB -1.024 30.897 31.823 0.163 0.000 0.662 133 V HN 0.455 nan 8.190 nan 0.000 0.455 134 G N -0.288 108.519 108.800 0.012 0.000 2.422 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 134 G C 1.666 176.500 174.900 -0.110 0.000 1.146 134 G CA 0.746 45.819 45.100 -0.045 0.000 0.769 134 G HN 0.480 nan 8.290 nan 0.000 0.547 135 K N -0.393 119.954 120.400 -0.088 0.000 2.148 135 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 135 K C 2.597 179.117 176.600 -0.133 0.000 1.050 135 K CA 0.835 57.059 56.287 -0.104 0.000 0.942 135 K CB -0.161 32.285 32.500 -0.090 0.000 0.724 135 K HN 0.301 nan 8.250 nan 0.000 0.446 136 M N 0.615 120.143 119.600 -0.120 0.000 2.200 136 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 136 M C 2.288 178.342 176.300 -0.409 0.000 1.066 136 M CA 1.309 56.538 55.300 -0.118 0.000 1.127 136 M CB -0.229 32.417 32.600 0.076 0.000 1.379 136 M HN 0.053 nan 8.290 nan 0.000 0.420 137 K N 1.225 121.194 120.400 -0.719 0.000 2.032 137 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 137 K C 1.612 177.846 176.600 -0.611 0.000 1.048 137 K CA 1.797 57.316 56.287 -1.280 0.000 0.927 137 K CB -0.014 31.994 32.500 -0.819 0.000 0.712 137 K HN 0.371 nan 8.250 nan 0.000 0.441 138 E N -0.029 119.967 120.200 -0.340 0.000 2.077 138 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 138 E C 2.050 178.555 176.600 -0.158 0.000 0.989 138 E CA 1.132 57.412 56.400 -0.199 0.000 0.800 138 E CB -0.161 29.458 29.700 -0.135 0.000 0.746 138 E HN 0.478 nan 8.360 nan 0.000 0.452 139 A N 1.505 124.234 122.820 -0.152 0.000 1.930 139 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 139 A C 2.383 179.920 177.584 -0.077 0.000 1.175 139 A CA 1.427 53.408 52.037 -0.093 0.000 0.627 139 A CB -0.488 18.470 19.000 -0.071 0.000 0.815 139 A HN 0.275 nan 8.150 nan 0.000 0.443 140 A N 0.006 122.755 122.820 -0.118 0.000 1.877 140 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 140 A C 2.151 179.727 177.584 -0.013 0.000 1.186 140 A CA 1.501 53.521 52.037 -0.027 0.000 0.620 140 A CB -0.634 18.381 19.000 0.026 0.000 0.822 140 A HN 0.463 nan 8.150 nan 0.000 0.443 141 L N -0.792 120.386 121.223 -0.075 0.000 2.083 141 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 141 L C 3.098 179.954 176.870 -0.023 0.000 1.083 141 L CA 0.987 55.806 54.840 -0.034 0.000 0.752 141 L CB -0.606 41.413 42.059 -0.067 0.000 0.899 141 L HN 0.444 nan 8.230 nan 0.000 0.433 142 A N 0.478 123.275 122.820 -0.038 0.000 1.877 142 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 142 A C 2.228 179.806 177.584 -0.009 0.000 1.186 142 A CA 1.601 53.622 52.037 -0.025 0.000 0.620 142 A CB -0.657 18.323 19.000 -0.032 0.000 0.822 142 A HN 0.344 nan 8.150 nan 0.000 0.443 143 I N -0.555 120.013 120.570 -0.004 0.000 2.179 143 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 143 I C 2.346 178.476 176.117 0.020 0.000 1.088 143 I CA 1.148 62.454 61.300 0.010 0.000 1.357 143 I CB -0.341 37.669 38.000 0.017 0.000 1.051 143 I HN 0.152 nan 8.210 nan 0.000 0.409 144 V N 1.165 121.097 119.914 0.029 0.000 2.407 144 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 144 V C 1.804 177.914 176.094 0.025 0.000 1.055 144 V CA 1.758 64.081 62.300 0.038 0.000 1.049 144 V CB -0.711 31.145 31.823 0.056 0.000 0.662 144 V HN 0.478 nan 8.190 nan 0.000 0.455 145 N N -0.078 118.631 118.700 0.015 0.000 2.461 145 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 145 N C 0.489 176.003 175.510 0.006 0.000 1.134 145 N CA 0.161 53.217 53.050 0.009 0.000 0.878 145 N CB -0.231 38.257 38.487 0.001 0.000 0.972 145 N HN 0.476 nan 8.380 nan 0.000 0.456 146 D N 2.344 122.749 120.400 0.008 0.000 2.451 146 D HA -0.010 4.630 4.640 -0.000 0.000 0.254 146 D C -1.169 175.136 176.300 0.008 0.000 1.204 146 D CA -1.313 52.691 54.000 0.006 0.000 0.896 146 D CB 1.065 41.869 40.800 0.008 0.000 1.136 146 D HN 0.153 nan 8.370 nan 0.000 0.499 147 P HA 0.048 nan 4.420 nan 0.000 0.241 147 P C -0.137 177.167 177.300 0.006 0.000 1.191 147 P CA -0.010 63.093 63.100 0.006 0.000 0.771 147 P CB 0.256 31.958 31.700 0.003 0.000 0.929 148 A N 0.229 123.052 122.820 0.006 0.000 2.354 148 A HA 0.539 4.859 4.320 -0.000 0.000 0.269 148 A C 1.309 178.898 177.584 0.009 0.000 1.109 148 A CA 0.274 52.315 52.037 0.007 0.000 0.800 148 A CB -0.613 18.390 19.000 0.005 0.000 1.045 148 A HN 0.242 nan 8.150 nan 0.000 0.489 149 G N 0.096 108.901 108.800 0.008 0.000 2.198 149 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 149 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 149 G C -0.117 174.790 174.900 0.012 0.000 1.025 149 G CA 0.800 45.906 45.100 0.010 0.000 0.769 149 G HN 1.439 nan 8.290 nan 0.000 0.507 150 I N -0.746 119.830 120.570 0.011 0.000 2.842 150 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 150 I C 0.178 176.302 176.117 0.011 0.000 1.380 150 I CA -0.785 60.522 61.300 0.013 0.000 1.018 150 I CB 1.632 39.642 38.000 0.015 0.000 1.311 150 I HN 0.003 nan 8.210 nan 0.000 0.439 151 T N 7.636 122.197 114.554 0.011 0.000 2.831 151 T HA 0.132 4.482 4.350 -0.000 0.000 0.291 151 T C -2.245 172.460 174.700 0.009 0.000 0.981 151 T CA -0.294 61.812 62.100 0.009 0.000 1.174 151 T CB -0.351 68.522 68.868 0.010 0.000 0.929 151 T HN 0.334 nan 8.240 nan 0.000 0.532 152 P HA 0.425 nan 4.420 nan 0.000 0.268 152 P C 0.069 177.372 177.300 0.006 0.000 1.204 152 P CA -0.146 62.958 63.100 0.006 0.000 0.768 152 P CB 0.908 32.611 31.700 0.005 0.000 0.842 153 G N 1.248 110.051 108.800 0.005 0.000 2.430 153 G HA2 0.315 4.275 3.960 -0.000 0.000 0.300 153 G HA3 0.315 4.275 3.960 -0.000 0.000 0.300 153 G C -2.060 172.843 174.900 0.004 0.000 1.330 153 G CA -0.623 44.480 45.100 0.004 0.000 0.813 153 G HN 0.537 nan 8.290 nan 0.000 0.487 154 D N -1.108 119.293 120.400 0.003 0.000 2.317 154 D HA 0.517 5.157 4.640 -0.000 0.000 0.234 154 D C 0.514 176.815 176.300 0.002 0.000 1.112 154 D CA -0.366 53.635 54.000 0.001 0.000 0.840 154 D CB 0.938 41.738 40.800 -0.001 0.000 1.078 154 D HN 0.348 nan 8.370 nan 0.000 0.486 155 C N 2.929 122.231 119.300 0.003 0.000 2.994 155 C HA 0.120 4.580 4.460 -0.000 0.000 0.284 155 C C 2.191 177.183 174.990 0.003 0.000 1.404 155 C CA 0.166 59.187 59.018 0.006 0.000 1.775 155 C CB -1.502 26.245 27.740 0.012 0.000 2.458 155 C HN 0.775 nan 8.230 nan 0.000 0.593 156 S N 2.110 117.808 115.700 -0.002 0.000 2.359 156 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 156 S C 2.057 176.650 174.600 -0.011 0.000 1.035 156 S CA 1.573 59.769 58.200 -0.006 0.000 1.018 156 S CB -0.463 62.733 63.200 -0.008 0.000 0.876 156 S HN 0.636 nan 8.310 nan 0.000 0.448 157 A N 1.831 124.643 122.820 -0.013 0.000 1.902 157 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 157 A C 2.257 179.827 177.584 -0.024 0.000 1.181 157 A CA 1.575 53.599 52.037 -0.021 0.000 0.623 157 A CB -0.918 18.070 19.000 -0.020 0.000 0.818 157 A HN 0.508 nan 8.150 nan 0.000 0.443 158 L N -0.210 121.007 121.223 -0.011 0.000 2.046 158 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 158 L C 2.662 179.533 176.870 0.002 0.000 1.077 158 L CA 2.151 56.990 54.840 -0.001 0.000 0.747 158 L CB -0.772 41.297 42.059 0.016 0.000 0.896 158 L HN 0.348 nan 8.230 nan 0.000 0.432 159 A N -1.449 121.373 122.820 0.004 0.000 1.902 159 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 159 A C 2.368 179.946 177.584 -0.009 0.000 1.181 159 A CA 1.993 54.036 52.037 0.011 0.000 0.623 159 A CB -0.951 18.052 19.000 0.005 0.000 0.818 159 A HN 0.539 nan 8.150 nan 0.000 0.443 160 S N -0.617 115.065 115.700 -0.030 0.000 2.368 160 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 160 S C 1.939 176.475 174.600 -0.107 0.000 1.030 160 S CA 1.401 59.570 58.200 -0.052 0.000 0.999 160 S CB -0.317 62.853 63.200 -0.049 0.000 0.844 160 S HN 0.736 nan 8.310 nan 0.000 0.459 161 E N 0.951 121.067 120.200 -0.139 0.000 2.058 161 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 161 E C 1.973 178.296 176.600 -0.461 0.000 0.997 161 E CA 1.194 57.410 56.400 -0.307 0.000 0.801 161 E CB -0.210 29.370 29.700 -0.200 0.000 0.746 161 E HN 0.491 nan 8.360 nan 0.000 0.450 162 I N 0.941 121.426 120.570 -0.142 0.000 2.208 162 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 162 I C 2.606 178.820 176.117 0.162 0.000 1.097 162 I CA 1.013 62.354 61.300 0.068 0.000 1.363 162 I CB -0.391 37.731 38.000 0.202 0.000 1.051 162 I HN 0.173 nan 8.210 nan 0.000 0.413 163 A N 0.957 123.827 122.820 0.082 0.000 1.902 163 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 163 A C 2.527 180.164 177.584 0.088 0.000 1.181 163 A CA 2.265 54.371 52.037 0.114 0.000 0.623 163 A CB -0.870 18.145 19.000 0.024 0.000 0.818 163 A HN 0.545 nan 8.150 nan 0.000 0.443 164 S N -1.086 114.571 115.700 -0.072 0.000 2.382 164 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 164 S C 1.880 176.494 174.600 0.022 0.000 1.027 164 S CA 1.554 59.705 58.200 -0.082 0.000 0.991 164 S CB -0.815 62.263 63.200 -0.204 0.000 0.823 164 S HN 0.528 nan 8.310 nan 0.000 0.469 165 Y N 0.975 121.318 120.300 0.071 0.000 2.163 165 Y HA 0.128 4.678 4.550 -0.000 0.000 0.288 165 Y C 2.188 178.085 175.900 -0.005 0.000 1.136 165 Y CA -0.011 58.089 58.100 -0.001 0.000 1.147 165 Y CB -1.341 37.072 38.460 -0.078 0.000 0.987 165 Y HN 0.231 nan 8.280 nan 0.000 0.509 166 F N 0.623 120.681 119.950 0.180 0.000 2.126 166 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 166 F C 2.143 177.989 175.800 0.077 0.000 1.096 166 F CA 1.678 59.742 58.000 0.107 0.000 1.255 166 F CB -0.472 38.569 39.000 0.068 0.000 0.997 166 F HN 0.056 nan 8.300 nan 0.000 0.479 167 D N -0.258 120.293 120.400 0.251 0.000 2.117 167 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 167 D C 2.386 178.758 176.300 0.120 0.000 0.987 167 D CA 1.007 55.096 54.000 0.147 0.000 0.829 167 D CB -0.335 40.522 40.800 0.095 0.000 0.961 167 D HN 0.261 nan 8.370 nan 0.000 0.460 168 R N 0.790 121.365 120.500 0.125 0.000 2.083 168 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 168 R C 2.354 178.706 176.300 0.087 0.000 1.137 168 R CA 1.297 57.457 56.100 0.100 0.000 0.951 168 R CB -0.370 29.999 30.300 0.116 0.000 0.851 168 R HN 0.100 nan 8.270 nan 0.000 0.434 169 A N 1.033 123.912 122.820 0.098 0.000 1.859 169 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 169 A C 2.532 180.177 177.584 0.101 0.000 1.198 169 A CA 1.806 53.896 52.037 0.087 0.000 0.629 169 A CB -1.112 17.944 19.000 0.094 0.000 0.830 169 A HN 0.492 nan 8.150 nan 0.000 0.446 170 C N -1.080 118.291 119.300 0.118 0.000 2.398 170 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 170 C C 3.348 178.384 174.990 0.077 0.000 1.222 170 C CA 0.997 60.074 59.018 0.098 0.000 1.746 170 C CB -1.504 26.291 27.740 0.091 0.000 2.039 170 C HN 0.710 nan 8.230 nan 0.000 0.470 171 A N 0.335 123.198 122.820 0.071 0.000 1.933 171 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 171 A C 2.335 179.953 177.584 0.056 0.000 1.175 171 A CA 1.985 54.056 52.037 0.057 0.000 0.628 171 A CB -0.829 18.202 19.000 0.052 0.000 0.814 171 A HN 0.619 nan 8.150 nan 0.000 0.444 172 A N -0.346 122.509 122.820 0.060 0.000 2.070 172 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 172 A C 1.993 179.620 177.584 0.071 0.000 1.159 172 A CA 2.011 54.079 52.037 0.051 0.000 0.656 172 A CB -0.688 18.334 19.000 0.037 0.000 0.800 172 A HN 1.184 nan 8.150 nan 0.000 0.453 173 V N -4.424 115.550 119.914 0.100 0.000 3.645 173 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 173 V C 0.918 177.073 176.094 0.101 0.000 1.356 173 V CA 0.322 62.709 62.300 0.146 0.000 1.051 173 V CB -0.377 31.576 31.823 0.216 0.000 0.828 173 V HN 0.206 nan 8.190 nan 0.000 0.441 174 S N 0.000 115.743 115.700 0.071 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.230 58.200 0.050 0.000 1.107 174 S CB 0.000 63.225 63.200 0.042 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517