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 1gu9_1_I DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.155 176.117 0.063 0.000 1.063 3 I CA 0.000 61.362 61.300 0.104 0.000 1.566 3 I CB 0.000 38.108 38.000 0.179 0.000 1.214 4 E N 1.213 121.445 120.200 0.053 0.000 2.152 4 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 4 E C 1.946 178.558 176.600 0.020 0.000 0.983 4 E CA 1.389 57.809 56.400 0.033 0.000 0.818 4 E CB 0.007 29.725 29.700 0.030 0.000 0.758 4 E HN 0.219 nan 8.360 nan 0.000 0.467 5 K N 0.288 120.700 120.400 0.020 0.000 2.007 5 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 5 K C 2.071 178.675 176.600 0.007 0.000 1.047 5 K CA 0.819 57.112 56.287 0.011 0.000 0.937 5 K CB -0.792 31.715 32.500 0.011 0.000 0.718 5 K HN 0.269 nan 8.250 nan 0.000 0.438 6 L N 2.104 123.336 121.223 0.014 0.000 1.997 6 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 6 L C 2.114 178.982 176.870 -0.004 0.000 1.074 6 L CA 2.033 56.878 54.840 0.008 0.000 0.763 6 L CB -0.492 41.578 42.059 0.019 0.000 0.890 6 L HN 0.140 nan 8.230 nan 0.000 0.434 7 K N -0.970 119.431 120.400 0.001 0.000 2.032 7 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 7 K C 2.026 178.615 176.600 -0.019 0.000 1.048 7 K CA 1.558 57.839 56.287 -0.009 0.000 0.927 7 K CB -0.502 31.998 32.500 0.001 0.000 0.712 7 K HN 0.481 nan 8.250 nan 0.000 0.441 8 A N 1.241 124.053 122.820 -0.013 0.000 2.015 8 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 8 A C 2.268 179.835 177.584 -0.029 0.000 1.163 8 A CA 1.625 53.650 52.037 -0.019 0.000 0.646 8 A CB -0.527 18.467 19.000 -0.010 0.000 0.806 8 A HN 0.346 nan 8.150 nan 0.000 0.448 9 A N -0.468 122.335 122.820 -0.027 0.000 2.066 9 A HA 0.261 4.580 4.320 -0.001 0.000 0.218 9 A C 1.000 178.549 177.584 -0.059 0.000 1.157 9 A CA 0.062 52.078 52.037 -0.034 0.000 0.670 9 A CB -0.483 18.503 19.000 -0.022 0.000 0.804 9 A HN 0.445 nan 8.150 nan 0.000 0.453 10 L N 2.250 123.432 121.223 -0.069 0.000 2.559 10 L HA 0.113 4.453 4.340 -0.001 0.000 0.274 10 L C -1.585 175.182 176.870 -0.171 0.000 1.205 10 L CA -1.388 53.386 54.840 -0.110 0.000 0.907 10 L CB 0.145 42.148 42.059 -0.092 0.000 1.153 10 L HN 0.253 nan 8.230 nan 0.000 0.490 11 P HA -0.021 nan 4.420 nan 0.000 0.274 11 P C 0.221 177.268 177.300 -0.422 0.000 1.260 11 P CA -0.326 62.523 63.100 -0.419 0.000 0.793 11 P CB 0.895 32.125 31.700 -0.784 0.000 1.048 12 E N 0.570 120.573 120.200 -0.328 0.000 2.110 12 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 12 E C 1.656 178.176 176.600 -0.133 0.000 0.988 12 E CA 1.579 57.881 56.400 -0.164 0.000 0.804 12 E CB -1.167 28.507 29.700 -0.044 0.000 0.745 12 E HN 0.586 nan 8.360 nan 0.000 0.458 13 Y N -2.184 118.115 120.300 -0.002 0.000 2.578 13 Y HA 0.432 4.982 4.550 -0.000 0.000 0.297 13 Y C 1.050 176.948 175.900 -0.003 0.000 1.176 13 Y CA 0.357 58.456 58.100 -0.002 0.000 1.315 13 Y CB -0.576 37.883 38.460 -0.002 0.000 1.031 13 Y HN 0.057 nan 8.280 nan 0.000 0.524 14 A N 0.236 122.974 122.820 -0.138 0.000 2.637 14 A HA 0.300 4.620 4.320 -0.001 0.000 0.293 14 A C 1.649 179.199 177.584 -0.056 0.000 1.216 14 A CA -0.501 51.503 52.037 -0.054 0.000 0.956 14 A CB -0.116 18.814 19.000 -0.116 0.000 1.174 14 A HN 0.110 nan 8.150 nan 0.000 0.525 15 K N 0.972 121.347 120.400 -0.042 0.000 2.113 15 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 15 K C 0.876 177.466 176.600 -0.017 0.000 1.047 15 K CA 1.699 57.967 56.287 -0.031 0.000 0.928 15 K CB -0.112 32.381 32.500 -0.012 0.000 0.716 15 K HN 0.563 nan 8.250 nan 0.000 0.446 16 D N 0.741 121.139 120.400 -0.003 0.000 2.123 16 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 16 D C 1.954 178.248 176.300 -0.011 0.000 0.992 16 D CA 0.780 54.779 54.000 -0.001 0.000 0.833 16 D CB -0.040 40.765 40.800 0.009 0.000 0.954 16 D HN 0.095 nan 8.370 nan 0.000 0.455 17 I N 1.401 121.962 120.570 -0.014 0.000 2.226 17 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 17 I C 2.419 178.519 176.117 -0.029 0.000 1.100 17 I CA 1.002 62.288 61.300 -0.023 0.000 1.374 17 I CB -0.961 37.025 38.000 -0.023 0.000 1.057 17 I HN 0.034 nan 8.210 nan 0.000 0.413 18 K N 0.838 121.219 120.400 -0.032 0.000 1.991 18 K HA -0.203 4.117 4.320 -0.001 0.000 0.212 18 K C 2.170 178.757 176.600 -0.022 0.000 1.049 18 K CA 1.374 57.643 56.287 -0.030 0.000 0.932 18 K CB -0.056 32.424 32.500 -0.034 0.000 0.717 18 K HN 0.071 nan 8.250 nan 0.000 0.441 19 L N 1.986 123.198 121.223 -0.018 0.000 2.051 19 L HA -0.247 4.093 4.340 -0.001 0.000 0.214 19 L C 2.027 178.887 176.870 -0.016 0.000 1.076 19 L CA 1.750 56.582 54.840 -0.013 0.000 0.758 19 L CB -1.693 40.361 42.059 -0.008 0.000 0.890 19 L HN 0.379 nan 8.230 nan 0.000 0.433 20 N N -0.384 118.303 118.700 -0.022 0.000 2.216 20 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 20 N C 1.877 177.361 175.510 -0.043 0.000 1.017 20 N CA 0.643 53.675 53.050 -0.031 0.000 0.861 20 N CB -0.263 38.204 38.487 -0.035 0.000 0.986 20 N HN 0.191 nan 8.380 nan 0.000 0.428 21 L N 1.337 122.534 121.223 -0.042 0.000 2.083 21 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 21 L C 2.076 178.919 176.870 -0.045 0.000 1.083 21 L CA 1.440 56.249 54.840 -0.052 0.000 0.752 21 L CB -0.775 41.260 42.059 -0.040 0.000 0.899 21 L HN -0.021 nan 8.230 nan 0.000 0.433 22 S N -0.699 114.986 115.700 -0.026 0.000 2.345 22 S HA -0.178 4.291 4.470 -0.001 0.000 0.220 22 S C 2.076 176.666 174.600 -0.016 0.000 1.031 22 S CA 1.486 59.679 58.200 -0.011 0.000 0.996 22 S CB -0.509 62.689 63.200 -0.003 0.000 0.882 22 S HN 0.780 nan 8.310 nan 0.000 0.445 23 S N 1.537 117.225 115.700 -0.020 0.000 2.368 23 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 23 S C 1.826 176.405 174.600 -0.036 0.000 1.030 23 S CA 0.971 59.160 58.200 -0.019 0.000 0.999 23 S CB -0.598 62.594 63.200 -0.014 0.000 0.844 23 S HN 0.312 nan 8.310 nan 0.000 0.459 24 I N 2.107 122.639 120.570 -0.063 0.000 2.394 24 I HA -0.058 4.112 4.170 -0.001 0.000 0.251 24 I C 2.516 178.550 176.117 -0.138 0.000 1.136 24 I CA 1.571 62.811 61.300 -0.099 0.000 1.425 24 I CB -0.576 37.349 38.000 -0.125 0.000 1.079 24 I HN 0.465 nan 8.210 nan 0.000 0.425 25 T N -0.761 113.720 114.554 -0.122 0.000 3.148 25 T HA 0.050 4.400 4.350 -0.001 0.000 0.253 25 T C 1.839 176.529 174.700 -0.017 0.000 1.134 25 T CA 0.740 62.766 62.100 -0.123 0.000 1.051 25 T CB -0.088 68.749 68.868 -0.051 0.000 0.959 25 T HN 0.334 nan 8.240 nan 0.000 0.525 26 R N 0.892 121.383 120.500 -0.014 0.000 2.049 26 R HA 0.256 4.595 4.340 -0.001 0.000 0.202 26 R C 1.128 177.436 176.300 0.013 0.000 1.306 26 R CA 0.557 56.667 56.100 0.017 0.000 1.107 26 R CB -0.400 29.911 30.300 0.018 0.000 0.996 26 R HN 0.398 nan 8.270 nan 0.000 0.469 27 S N 0.682 116.382 115.700 0.001 0.000 2.558 27 S HA -0.112 4.357 4.470 -0.001 0.000 0.297 27 S C 0.795 175.399 174.600 0.008 0.000 1.283 27 S CA -0.042 58.163 58.200 0.007 0.000 1.044 27 S CB 1.142 64.344 63.200 0.003 0.000 0.789 27 S HN 0.242 nan 8.310 nan 0.000 0.500 28 S N 1.894 117.605 115.700 0.019 0.000 2.327 28 S HA 0.197 4.667 4.470 -0.001 0.000 0.157 28 S C 1.430 176.041 174.600 0.018 0.000 1.227 28 S CA 0.639 58.854 58.200 0.024 0.000 1.907 28 S CB -0.969 62.249 63.200 0.030 0.000 0.563 28 S HN 1.628 nan 8.310 nan 0.000 0.377 29 V N -0.096 119.831 119.914 0.022 0.000 0.516 29 V HA -0.271 3.849 4.120 -0.001 0.000 0.092 29 V C 0.285 176.390 176.094 0.018 0.000 2.243 29 V CA 2.072 64.385 62.300 0.022 0.000 3.573 29 V CB -1.497 30.342 31.823 0.028 0.000 0.862 29 V HN 0.583 nan 8.190 nan 0.000 0.902 30 L N 1.770 123.004 121.223 0.017 0.000 2.331 30 L HA 0.626 4.966 4.340 -0.001 0.000 0.275 30 L C 0.138 177.035 176.870 0.044 0.000 1.022 30 L CA -0.360 54.494 54.840 0.023 0.000 0.812 30 L CB 1.537 43.608 42.059 0.020 0.000 1.257 30 L HN 0.652 nan 8.230 nan 0.000 0.435 31 D N 0.247 120.683 120.400 0.060 0.000 2.377 31 D HA 0.041 4.681 4.640 -0.001 0.000 0.245 31 D C 0.666 177.049 176.300 0.138 0.000 1.196 31 D CA -0.507 53.545 54.000 0.087 0.000 0.962 31 D CB 0.739 41.586 40.800 0.078 0.000 1.127 31 D HN 0.367 nan 8.370 nan 0.000 0.471 32 Q N -0.454 119.453 119.800 0.178 0.000 2.112 32 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 32 Q C 1.811 178.019 176.000 0.347 0.000 0.987 32 Q CA 2.049 58.022 55.803 0.283 0.000 0.858 32 Q CB -0.229 28.668 28.738 0.264 0.000 0.905 32 Q HN 0.746 nan 8.270 nan 0.000 0.420 33 E N -0.726 119.647 120.200 0.287 0.000 2.072 33 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 33 E C 1.960 178.848 176.600 0.480 0.000 0.985 33 E CA 0.945 57.566 56.400 0.367 0.000 0.801 33 E CB 0.049 29.931 29.700 0.304 0.000 0.750 33 E HN 0.453 nan 8.360 nan 0.000 0.452 34 Q N 0.305 120.290 119.800 0.309 0.000 2.050 34 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 34 Q C 2.388 178.577 176.000 0.314 0.000 0.980 34 Q CA 1.122 57.086 55.803 0.268 0.000 0.840 34 Q CB -0.050 28.740 28.738 0.087 0.000 0.898 34 Q HN 0.370 nan 8.270 nan 0.000 0.424 35 L N -0.902 120.424 121.223 0.172 0.000 2.044 35 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 35 L C 1.639 178.407 176.870 -0.169 0.000 1.075 35 L CA 1.361 56.184 54.840 -0.028 0.000 0.747 35 L CB -0.152 41.825 42.059 -0.136 0.000 0.903 35 L HN 0.397 nan 8.230 nan 0.000 0.435 36 W N -0.473 120.848 121.300 0.035 0.000 2.584 36 W HA 0.054 4.714 4.660 -0.000 0.000 0.264 36 W C 2.349 178.797 176.519 -0.117 0.000 1.264 36 W CA 0.778 58.099 57.345 -0.039 0.000 1.306 36 W CB -0.542 28.892 29.460 -0.044 0.000 1.110 36 W HN 0.166 nan 8.180 nan 0.000 0.606 37 G N -0.598 108.241 108.800 0.066 0.000 2.408 37 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 37 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 37 G C 1.470 175.841 174.900 -0.880 0.000 1.150 37 G CA 1.580 46.228 45.100 -0.754 0.000 0.776 37 G HN 0.145 nan 8.290 nan 0.000 0.542 38 T N 1.369 115.868 114.554 -0.091 0.000 2.777 38 T HA 0.002 4.352 4.350 -0.001 0.000 0.266 38 T C 2.405 177.034 174.700 -0.118 0.000 1.040 38 T CA 0.749 62.882 62.100 0.055 0.000 1.141 38 T CB -0.169 68.804 68.868 0.175 0.000 0.868 38 T HN 0.151 nan 8.240 nan 0.000 0.444 39 L N 0.346 121.453 121.223 -0.193 0.000 2.217 39 L HA 0.035 4.375 4.340 -0.001 0.000 0.211 39 L C 2.294 179.081 176.870 -0.138 0.000 1.107 39 L CA 0.466 55.174 54.840 -0.220 0.000 0.783 39 L CB -0.422 41.382 42.059 -0.425 0.000 0.919 39 L HN 0.203 nan 8.230 nan 0.000 0.442 40 L N 0.077 121.219 121.223 -0.134 0.000 2.102 40 L HA 0.055 4.395 4.340 -0.001 0.000 0.202 40 L C 2.639 179.418 176.870 -0.153 0.000 1.076 40 L CA 1.795 56.570 54.840 -0.108 0.000 0.761 40 L CB -0.691 41.298 42.059 -0.116 0.000 0.921 40 L HN 0.086 nan 8.230 nan 0.000 0.444 41 A N -1.227 121.449 122.820 -0.239 0.000 1.940 41 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 41 A C 2.369 179.883 177.584 -0.117 0.000 1.176 41 A CA 2.109 54.030 52.037 -0.193 0.000 0.631 41 A CB -0.907 17.962 19.000 -0.219 0.000 0.814 41 A HN 0.534 nan 8.150 nan 0.000 0.446 42 S N -0.306 115.329 115.700 -0.108 0.000 2.357 42 S HA 0.037 4.507 4.470 -0.001 0.000 0.221 42 S C 2.356 176.913 174.600 -0.072 0.000 1.031 42 S CA 1.043 59.192 58.200 -0.085 0.000 0.982 42 S CB -0.484 62.664 63.200 -0.088 0.000 0.853 42 S HN 0.801 nan 8.310 nan 0.000 0.458 43 A N 1.733 124.510 122.820 -0.071 0.000 1.908 43 A HA 0.038 4.358 4.320 -0.001 0.000 0.218 43 A C 2.344 179.901 177.584 -0.044 0.000 1.181 43 A CA 1.814 53.821 52.037 -0.050 0.000 0.627 43 A CB -1.117 17.862 19.000 -0.035 0.000 0.818 43 A HN 0.512 nan 8.150 nan 0.000 0.445 44 A N -0.150 122.638 122.820 -0.054 0.000 1.877 44 A HA 0.151 4.471 4.320 -0.001 0.000 0.216 44 A C 2.491 180.050 177.584 -0.042 0.000 1.186 44 A CA 2.111 54.119 52.037 -0.048 0.000 0.620 44 A CB -1.049 17.915 19.000 -0.060 0.000 0.822 44 A HN 1.143 nan 8.150 nan 0.000 0.443 45 A N -0.338 122.453 122.820 -0.049 0.000 2.070 45 A HA -0.060 4.260 4.320 -0.001 0.000 0.220 45 A C 2.304 179.867 177.584 -0.035 0.000 1.159 45 A CA 2.265 54.277 52.037 -0.042 0.000 0.656 45 A CB -1.222 17.748 19.000 -0.051 0.000 0.800 45 A HN 0.796 nan 8.150 nan 0.000 0.453 46 T N -3.873 110.660 114.554 -0.036 0.000 3.055 46 T HA -0.026 4.323 4.350 -0.001 0.000 0.265 46 T C 1.008 175.695 174.700 -0.020 0.000 1.111 46 T CA 0.686 62.769 62.100 -0.028 0.000 1.118 46 T CB -0.374 68.477 68.868 -0.029 0.000 0.909 46 T HN 0.603 nan 8.240 nan 0.000 0.501 47 R N 0.463 120.951 120.500 -0.021 0.000 3.953 47 R HA -0.175 4.165 4.340 -0.001 0.000 0.340 47 R C -0.263 176.030 176.300 -0.011 0.000 1.195 47 R CA 0.857 56.947 56.100 -0.015 0.000 0.929 47 R CB -2.842 27.451 30.300 -0.012 0.000 1.402 47 R HN 0.731 nan 8.270 nan 0.000 0.540 48 N N 1.055 119.748 118.700 -0.012 0.000 2.408 48 N HA 0.164 4.904 4.740 -0.001 0.000 0.257 48 N C -1.523 173.982 175.510 -0.008 0.000 1.064 48 N CA -1.777 51.268 53.050 -0.008 0.000 0.952 48 N CB 1.221 39.704 38.487 -0.008 0.000 1.093 48 N HN -0.243 nan 8.380 nan 0.000 0.490 49 P HA -0.241 nan 4.420 nan 0.000 0.215 49 P C 1.030 178.329 177.300 -0.002 0.000 1.157 49 P CA 1.119 64.217 63.100 -0.004 0.000 0.868 49 P CB 0.132 31.830 31.700 -0.003 0.000 0.788 50 Q N -0.024 119.776 119.800 -0.001 0.000 2.096 50 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 50 Q C 1.843 177.846 176.000 0.004 0.000 0.982 50 Q CA 1.800 57.604 55.803 0.002 0.000 0.850 50 Q CB -0.486 28.252 28.738 0.001 0.000 0.901 50 Q HN 0.021 nan 8.270 nan 0.000 0.422 51 V N 1.283 121.197 119.914 0.000 0.000 2.358 51 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 51 V C 2.360 178.457 176.094 0.006 0.000 1.047 51 V CA 1.499 63.799 62.300 0.001 0.000 1.035 51 V CB -0.590 31.227 31.823 -0.009 0.000 0.658 51 V HN 0.469 nan 8.190 nan 0.000 0.452 52 L N -0.070 121.153 121.223 -0.001 0.000 2.093 52 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 52 L C 2.602 179.478 176.870 0.010 0.000 1.085 52 L CA 1.638 56.477 54.840 -0.001 0.000 0.755 52 L CB -0.516 41.537 42.059 -0.011 0.000 0.904 52 L HN 0.386 nan 8.230 nan 0.000 0.435 53 A N -0.077 122.748 122.820 0.008 0.000 1.877 53 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 53 A C 1.820 179.416 177.584 0.021 0.000 1.186 53 A CA 1.985 54.028 52.037 0.010 0.000 0.620 53 A CB -0.526 18.478 19.000 0.006 0.000 0.822 53 A HN 0.469 nan 8.150 nan 0.000 0.443 54 D N -0.109 120.308 120.400 0.028 0.000 2.123 54 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 54 D C 1.884 178.231 176.300 0.080 0.000 0.976 54 D CA 0.968 54.994 54.000 0.043 0.000 0.831 54 D CB -0.304 40.520 40.800 0.041 0.000 0.974 54 D HN 0.494 nan 8.370 nan 0.000 0.469 55 I N 0.991 121.617 120.570 0.093 0.000 2.500 55 I HA -0.072 4.097 4.170 -0.001 0.000 0.252 55 I C 2.426 178.639 176.117 0.160 0.000 1.142 55 I CA 0.825 62.229 61.300 0.174 0.000 1.451 55 I CB -0.283 37.791 38.000 0.123 0.000 1.093 55 I HN -0.013 nan 8.210 nan 0.000 0.430 56 G N 0.657 109.503 108.800 0.077 0.000 2.408 56 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 56 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 56 G C 1.852 176.768 174.900 0.027 0.000 1.150 56 G CA 0.748 45.876 45.100 0.046 0.000 0.776 56 G HN 0.461 nan 8.290 nan 0.000 0.542 57 A N 0.486 123.319 122.820 0.022 0.000 1.969 57 A HA 0.040 4.360 4.320 -0.001 0.000 0.218 57 A C 2.108 179.668 177.584 -0.040 0.000 1.169 57 A CA 1.979 54.012 52.037 -0.007 0.000 0.635 57 A CB -0.271 18.728 19.000 -0.000 0.000 0.810 57 A HN 0.448 nan 8.150 nan 0.000 0.445 58 E N -0.581 119.606 120.200 -0.020 0.000 2.122 58 E HA 0.126 4.475 4.350 -0.001 0.000 0.190 58 E C 2.010 178.443 176.600 -0.279 0.000 0.977 58 E CA 0.627 56.943 56.400 -0.141 0.000 0.820 58 E CB -0.169 29.483 29.700 -0.079 0.000 0.770 58 E HN 0.506 nan 8.360 nan 0.000 0.462 59 A N 0.524 123.280 122.820 -0.107 0.000 2.125 59 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 59 A C 2.246 179.779 177.584 -0.084 0.000 1.156 59 A CA 1.880 53.889 52.037 -0.046 0.000 0.671 59 A CB -1.052 18.070 19.000 0.203 0.000 0.794 59 A HN 0.484 nan 8.150 nan 0.000 0.459 60 T N -1.859 112.633 114.554 -0.104 0.000 2.746 60 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 60 T C 1.104 175.710 174.700 -0.157 0.000 1.039 60 T CA 1.552 63.594 62.100 -0.097 0.000 1.142 60 T CB -0.416 68.403 68.868 -0.082 0.000 0.866 60 T HN 0.375 nan 8.240 nan 0.000 0.444 61 D N 0.407 120.632 120.400 -0.291 0.000 2.349 61 D HA 0.036 4.676 4.640 -0.001 0.000 0.224 61 D C 1.507 177.499 176.300 -0.513 0.000 1.029 61 D CA 0.510 54.275 54.000 -0.392 0.000 0.879 61 D CB -0.116 40.393 40.800 -0.484 0.000 0.906 61 D HN 0.582 nan 8.370 nan 0.000 0.528 62 H N -0.945 117.958 119.070 -0.280 0.000 2.874 62 H HA 0.302 4.858 4.556 -0.000 0.000 0.264 62 H C 0.454 175.739 175.328 -0.071 0.000 1.007 62 H CA 0.127 56.018 56.048 -0.261 0.000 1.207 62 H CB 1.748 31.122 29.762 -0.647 0.000 1.487 62 H HN 0.049 nan 8.280 nan 0.000 0.505 63 L N 1.183 122.437 121.223 0.052 0.000 2.354 63 L HA 0.296 4.636 4.340 -0.001 0.000 0.264 63 L C 0.270 177.175 176.870 0.058 0.000 1.008 63 L CA -0.975 53.920 54.840 0.092 0.000 0.819 63 L CB 2.284 44.401 42.059 0.097 0.000 1.339 63 L HN -0.004 nan 8.230 nan 0.000 0.420 64 S N 0.445 116.197 115.700 0.087 0.000 2.592 64 S HA 0.348 4.817 4.470 -0.001 0.000 0.271 64 S C 1.048 175.690 174.600 0.070 0.000 1.326 64 S CA -0.132 58.108 58.200 0.067 0.000 1.024 64 S CB 1.600 64.848 63.200 0.080 0.000 0.921 64 S HN 0.734 nan 8.310 nan 0.000 0.527 65 A N 1.625 124.474 122.820 0.048 0.000 2.131 65 A HA 0.130 4.449 4.320 -0.001 0.000 0.220 65 A C 2.150 179.783 177.584 0.081 0.000 1.158 65 A CA 1.535 53.604 52.037 0.053 0.000 0.665 65 A CB -1.297 17.720 19.000 0.027 0.000 0.795 65 A HN 1.239 nan 8.150 nan 0.000 0.460 66 A N -0.668 122.200 122.820 0.079 0.000 1.975 66 A HA 0.409 4.728 4.320 -0.001 0.000 0.215 66 A C 2.383 180.091 177.584 0.207 0.000 1.170 66 A CA 1.386 53.478 52.037 0.092 0.000 0.656 66 A CB -0.668 18.368 19.000 0.060 0.000 0.821 66 A HN 0.840 nan 8.150 nan 0.000 0.449 67 A N -0.045 122.902 122.820 0.212 0.000 1.854 67 A HA -0.063 4.257 4.320 -0.001 0.000 0.214 67 A C 2.213 179.863 177.584 0.109 0.000 1.192 67 A CA 1.442 53.654 52.037 0.292 0.000 0.611 67 A CB -0.559 18.629 19.000 0.313 0.000 0.832 67 A HN 0.471 nan 8.150 nan 0.000 0.442 68 R N -1.124 119.411 120.500 0.059 0.000 2.113 68 R HA -0.286 4.054 4.340 -0.001 0.000 0.244 68 R C 2.142 178.454 176.300 0.022 0.000 1.142 68 R CA 2.353 58.444 56.100 -0.015 0.000 0.953 68 R CB -0.567 29.747 30.300 0.024 0.000 0.860 68 R HN 0.792 nan 8.270 nan 0.000 0.438 69 H N -0.530 118.555 119.070 0.025 0.000 2.290 69 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 69 H C 1.803 177.202 175.328 0.117 0.000 1.087 69 H CA 2.332 58.414 56.048 0.056 0.000 1.291 69 H CB -0.166 29.634 29.762 0.063 0.000 1.369 69 H HN 0.374 nan 8.280 nan 0.000 0.492 70 A N 0.597 123.647 122.820 0.382 0.000 1.969 70 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 70 A C 2.528 180.403 177.584 0.484 0.000 1.169 70 A CA 1.457 53.808 52.037 0.523 0.000 0.635 70 A CB -1.150 18.268 19.000 0.695 0.000 0.810 70 A HN 0.634 nan 8.150 nan 0.000 0.445 71 A N -0.113 122.726 122.820 0.033 0.000 1.873 71 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 71 A C 2.095 179.572 177.584 -0.178 0.000 1.186 71 A CA 1.420 53.219 52.037 -0.396 0.000 0.616 71 A CB -0.596 17.776 19.000 -1.046 0.000 0.823 71 A HN 0.453 nan 8.150 nan 0.000 0.442 72 L N -0.618 120.524 121.223 -0.136 0.000 2.201 72 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 72 L C 2.647 179.486 176.870 -0.051 0.000 1.105 72 L CA 0.753 55.531 54.840 -0.102 0.000 0.775 72 L CB -0.537 41.461 42.059 -0.101 0.000 0.913 72 L HN 0.494 nan 8.230 nan 0.000 0.440 73 G N -0.488 108.310 108.800 -0.003 0.000 2.448 73 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 73 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 73 G C 1.766 176.790 174.900 0.206 0.000 1.135 73 G CA 0.688 45.834 45.100 0.077 0.000 0.784 73 G HN 0.426 nan 8.290 nan 0.000 0.543 74 A N 1.225 124.150 122.820 0.175 0.000 1.897 74 A HA 0.376 4.695 4.320 -0.001 0.000 0.215 74 A C 2.790 180.341 177.584 -0.055 0.000 1.181 74 A CA 1.945 53.932 52.037 -0.084 0.000 0.620 74 A CB -0.723 18.044 19.000 -0.388 0.000 0.821 74 A HN 0.638 nan 8.150 nan 0.000 0.443 75 A N 0.066 122.857 122.820 -0.047 0.000 1.877 75 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 75 A C 2.519 180.099 177.584 -0.008 0.000 1.186 75 A CA 2.233 54.245 52.037 -0.042 0.000 0.620 75 A CB -1.081 17.886 19.000 -0.056 0.000 0.822 75 A HN 1.026 nan 8.150 nan 0.000 0.443 76 A N 0.462 123.287 122.820 0.007 0.000 1.858 76 A HA 0.102 4.422 4.320 -0.001 0.000 0.216 76 A C 1.506 179.118 177.584 0.047 0.000 1.190 76 A CA 1.175 53.224 52.037 0.020 0.000 0.617 76 A CB -1.053 17.954 19.000 0.012 0.000 0.827 76 A HN 0.910 nan 8.150 nan 0.000 0.443 82 N N 0.831 119.626 118.700 0.158 0.000 2.443 82 N HA -0.000 4.739 4.740 -0.001 0.000 0.184 82 N C 1.419 176.947 175.510 0.029 0.000 1.037 82 N CA 0.738 53.847 53.050 0.098 0.000 0.896 82 N CB 0.256 38.781 38.487 0.063 0.000 0.959 82 N HN 0.135 nan 8.380 nan 0.000 0.442 83 V N -0.149 119.781 119.914 0.027 0.000 2.492 83 V HA -0.039 4.081 4.120 -0.001 0.000 0.241 83 V C 1.810 177.860 176.094 -0.072 0.000 1.041 83 V CA 0.616 62.904 62.300 -0.020 0.000 1.057 83 V CB -0.513 31.313 31.823 0.006 0.000 0.711 83 V HN 0.101 nan 8.190 nan 0.000 0.468 84 F N 0.523 120.354 119.950 -0.198 0.000 2.075 84 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 84 F C 2.285 177.838 175.800 -0.412 0.000 1.113 84 F CA 1.893 59.693 58.000 -0.333 0.000 1.218 84 F CB -0.475 38.249 39.000 -0.460 0.000 0.984 84 F HN 0.170 nan 8.300 nan 0.000 0.472 85 Y N 0.357 120.488 120.300 -0.282 0.000 2.242 85 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 85 Y C 2.744 178.308 175.900 -0.561 0.000 1.137 85 Y CA 1.707 59.478 58.100 -0.549 0.000 1.181 85 Y CB -0.904 37.247 38.460 -0.514 0.000 0.989 85 Y HN 0.058 nan 8.280 nan 0.000 0.527 86 R N 0.169 120.480 120.500 -0.315 0.000 2.073 86 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 86 R C 2.484 178.258 176.300 -0.877 0.000 1.134 86 R CA 1.573 57.355 56.100 -0.531 0.000 0.952 86 R CB -0.821 29.237 30.300 -0.404 0.000 0.850 86 R HN 0.411 nan 8.270 nan 0.000 0.433 87 G N 0.533 108.970 108.800 -0.605 0.000 2.421 87 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.216 87 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.216 87 G C 1.525 176.162 174.900 -0.438 0.000 1.171 87 G CA 0.691 45.509 45.100 -0.470 0.000 0.775 87 G HN 0.336 nan 8.290 nan 0.000 0.543 88 R N 0.377 120.530 120.500 -0.578 0.000 2.120 88 R HA -0.039 4.301 4.340 -0.001 0.000 0.234 88 R C 2.659 178.830 176.300 -0.216 0.000 1.123 88 R CA 1.464 57.294 56.100 -0.449 0.000 0.975 88 R CB -0.617 29.283 30.300 -0.667 0.000 0.866 88 R HN 0.331 nan 8.270 nan 0.000 0.446 89 G N -0.413 108.227 108.800 -0.268 0.000 2.471 89 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 89 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 89 G C 0.866 175.804 174.900 0.065 0.000 1.125 89 G CA 0.212 45.255 45.100 -0.095 0.000 0.775 89 G HN 0.259 nan 8.290 nan 0.000 0.548 90 F N 0.320 120.251 119.950 -0.031 0.000 2.664 90 F HA 0.331 4.858 4.527 -0.000 0.000 0.296 90 F C 1.719 177.520 175.800 0.001 0.000 1.125 90 F CA -0.538 57.453 58.000 -0.016 0.000 1.444 90 F CB -0.195 38.785 39.000 -0.033 0.000 1.114 90 F HN -0.006 nan 8.300 nan 0.000 0.576 91 L N 0.733 122.064 121.223 0.179 0.000 2.955 91 L HA 0.122 4.462 4.340 -0.001 0.000 0.238 91 L C 0.232 177.216 176.870 0.189 0.000 1.359 91 L CA 0.031 54.979 54.840 0.180 0.000 1.214 91 L CB -1.335 40.827 42.059 0.172 0.000 1.600 91 L HN 0.206 nan 8.230 nan 0.000 0.442 92 E N -0.004 120.278 120.200 0.137 0.000 2.450 92 E HA -0.309 4.041 4.350 -0.001 0.000 0.244 92 E C 1.360 178.008 176.600 0.081 0.000 1.226 92 E CA 0.340 56.798 56.400 0.097 0.000 0.720 92 E CB -1.472 28.273 29.700 0.076 0.000 1.254 92 E HN 0.850 nan 8.360 nan 0.000 0.399 93 G N -0.044 108.814 108.800 0.097 0.000 2.189 93 G HA2 -0.453 3.507 3.960 -0.001 0.000 0.267 93 G HA3 -0.453 3.507 3.960 -0.001 0.000 0.267 93 G C 0.845 175.767 174.900 0.038 0.000 0.975 93 G CA 0.821 45.964 45.100 0.072 0.000 0.644 93 G HN 0.470 nan 8.290 nan 0.000 0.537 94 R N -1.146 119.372 120.500 0.031 0.000 2.237 94 R HA 0.050 4.390 4.340 -0.001 0.000 0.219 94 R C 1.249 177.279 176.300 -0.449 0.000 1.080 94 R CA 1.469 57.449 56.100 -0.200 0.000 0.995 94 R CB -0.164 29.969 30.300 -0.279 0.000 0.875 94 R HN 0.553 nan 8.270 nan 0.000 0.462 95 Y N -0.287 120.015 120.300 0.004 0.000 2.612 95 Y HA 0.186 4.736 4.550 -0.001 0.000 0.250 95 Y C 0.738 176.652 175.900 0.023 0.000 1.175 95 Y CA -0.685 57.420 58.100 0.008 0.000 1.205 95 Y CB 0.438 38.886 38.460 -0.020 0.000 1.201 95 Y HN -0.089 nan 8.280 nan 0.000 0.532 96 D N 0.441 120.905 120.400 0.107 0.000 2.310 96 D HA -0.135 4.505 4.640 -0.001 0.000 0.212 96 D C 1.319 177.676 176.300 0.095 0.000 0.965 96 D CA 1.384 55.447 54.000 0.105 0.000 0.879 96 D CB -0.068 40.782 40.800 0.082 0.000 0.921 96 D HN 0.530 nan 8.370 nan 0.000 0.510 97 D N -0.385 120.053 120.400 0.063 0.000 2.340 97 D HA -0.028 4.612 4.640 -0.001 0.000 0.217 97 D C 0.400 176.738 176.300 0.064 0.000 1.081 97 D CA -0.312 53.720 54.000 0.053 0.000 0.842 97 D CB 0.103 40.915 40.800 0.020 0.000 0.934 97 D HN 0.010 nan 8.370 nan 0.000 0.511 98 L N 1.148 122.430 121.223 0.098 0.000 2.379 98 L HA 0.347 4.686 4.340 -0.001 0.000 0.269 98 L C 0.476 177.420 176.870 0.122 0.000 1.084 98 L CA -0.863 54.044 54.840 0.110 0.000 0.802 98 L CB 1.378 43.531 42.059 0.156 0.000 1.175 98 L HN -0.080 nan 8.230 nan 0.000 0.448 99 R N 4.715 125.267 120.500 0.088 0.000 2.210 99 R HA 0.239 4.578 4.340 -0.001 0.000 0.338 99 R C -1.341 174.985 176.300 0.043 0.000 1.062 99 R CA -0.975 55.165 56.100 0.066 0.000 0.902 99 R CB 0.658 30.981 30.300 0.038 0.000 1.050 99 R HN 0.486 nan 8.270 nan 0.000 0.461 100 P HA -0.131 nan 4.420 nan 0.000 0.217 100 P C 0.597 177.778 177.300 -0.198 0.000 1.148 100 P CA 1.601 64.597 63.100 -0.175 0.000 0.828 100 P CB 0.069 31.536 31.700 -0.389 0.000 0.783 101 G N 0.064 108.799 108.800 -0.108 0.000 2.258 101 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.274 101 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.274 101 G C -0.066 174.759 174.900 -0.125 0.000 1.021 101 G CA 0.209 45.257 45.100 -0.086 0.000 0.798 101 G HN 0.377 nan 8.290 nan 0.000 0.507 102 L N 0.083 121.195 121.223 -0.186 0.000 2.280 102 L HA 0.485 4.825 4.340 -0.001 0.000 0.287 102 L C 1.055 177.862 176.870 -0.106 0.000 1.023 102 L CA -0.949 53.776 54.840 -0.192 0.000 0.819 102 L CB 1.297 43.143 42.059 -0.355 0.000 1.212 102 L HN 0.064 nan 8.230 nan 0.000 0.420 103 R N 4.795 125.257 120.500 -0.063 0.000 2.438 103 R HA 0.365 4.705 4.340 -0.001 0.000 0.287 103 R C 0.191 176.487 176.300 -0.006 0.000 1.077 103 R CA 0.138 56.223 56.100 -0.025 0.000 1.034 103 R CB 0.788 31.079 30.300 -0.015 0.000 0.993 103 R HN 0.693 nan 8.270 nan 0.000 0.459 104 M N 0.587 120.200 119.600 0.021 0.000 4.307 104 M HA 0.207 4.686 4.480 -0.001 0.000 0.538 104 M C -0.150 176.182 176.300 0.052 0.000 1.979 104 M CA -0.437 54.897 55.300 0.056 0.000 0.596 104 M CB 0.592 33.250 32.600 0.096 0.000 1.471 104 M HN 0.339 nan 8.290 nan 0.000 0.585 105 N N 1.834 120.549 118.700 0.026 0.000 2.247 105 N HA -0.139 4.600 4.740 -0.001 0.000 0.189 105 N C 1.557 177.054 175.510 -0.021 0.000 1.009 105 N CA 1.467 54.522 53.050 0.007 0.000 0.872 105 N CB 0.114 38.603 38.487 0.003 0.000 0.980 105 N HN 0.653 nan 8.380 nan 0.000 0.436 106 I N 1.058 121.617 120.570 -0.018 0.000 2.286 106 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 106 I C 1.926 177.850 176.117 -0.323 0.000 1.115 106 I CA 0.864 62.100 61.300 -0.106 0.000 1.392 106 I CB 0.014 38.000 38.000 -0.022 0.000 1.065 106 I HN 0.037 nan 8.210 nan 0.000 0.418 107 I N 1.395 121.878 120.570 -0.145 0.000 2.118 107 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 107 I C 1.455 177.469 176.117 -0.171 0.000 1.070 107 I CA 0.943 62.179 61.300 -0.105 0.000 1.327 107 I CB -0.646 37.497 38.000 0.238 0.000 1.034 107 I HN 0.243 nan 8.210 nan 0.000 0.405 108 A N 1.976 124.749 122.820 -0.078 0.000 2.366 108 A HA 0.315 4.635 4.320 -0.001 0.000 0.272 108 A C 0.273 177.793 177.584 -0.107 0.000 1.135 108 A CA -0.016 51.985 52.037 -0.059 0.000 0.804 108 A CB -0.206 18.784 19.000 -0.016 0.000 1.064 108 A HN 0.700 nan 8.150 nan 0.000 0.499 109 N N 1.397 120.035 118.700 -0.104 0.000 2.608 109 N HA -0.142 4.598 4.740 -0.001 0.000 0.273 109 N C -1.848 173.572 175.510 -0.150 0.000 1.133 109 N CA 0.792 53.783 53.050 -0.098 0.000 0.726 109 N CB -1.381 37.073 38.487 -0.056 0.000 0.890 109 N HN 0.434 nan 8.380 nan 0.000 0.548 110 P HA 0.136 nan 4.420 nan 0.000 0.245 110 P C 1.072 178.342 177.300 -0.051 0.000 1.206 110 P CA 1.247 64.163 63.100 -0.306 0.000 0.781 110 P CB 0.166 31.411 31.700 -0.759 0.000 0.994 111 G N 0.561 109.341 108.800 -0.033 0.000 2.148 111 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.203 111 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.203 111 G C 0.037 174.964 174.900 0.045 0.000 0.993 111 G CA 0.144 45.245 45.100 0.003 0.000 0.661 111 G HN 0.559 nan 8.290 nan 0.000 0.518 112 I N -4.140 116.462 120.570 0.054 0.000 3.437 112 I HA 0.762 4.932 4.170 -0.001 0.000 0.319 112 I C -2.424 173.713 176.117 0.032 0.000 1.259 112 I CA -2.488 58.858 61.300 0.077 0.000 0.927 112 I CB 1.098 39.202 38.000 0.174 0.000 1.322 112 I HN -0.097 nan 8.210 nan 0.000 0.473 113 P HA 0.203 nan 4.420 nan 0.000 0.276 113 P C -0.226 177.057 177.300 -0.029 0.000 1.264 113 P CA -0.086 63.006 63.100 -0.014 0.000 0.769 113 P CB 1.357 33.043 31.700 -0.023 0.000 0.840 114 K N 2.589 122.981 120.400 -0.013 0.000 2.207 114 K HA -0.271 4.049 4.320 -0.001 0.000 0.208 114 K C 1.962 178.564 176.600 0.003 0.000 1.046 114 K CA 2.095 58.391 56.287 0.016 0.000 0.929 114 K CB -0.461 32.046 32.500 0.011 0.000 0.720 114 K HN 0.537 nan 8.250 nan 0.000 0.463 115 A N 1.538 124.325 122.820 -0.056 0.000 1.892 115 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 115 A C 1.742 179.197 177.584 -0.215 0.000 1.188 115 A CA 2.060 54.034 52.037 -0.104 0.000 0.631 115 A CB -0.711 18.229 19.000 -0.101 0.000 0.822 115 A HN 0.453 nan 8.150 nan 0.000 0.447 116 N N -1.931 116.569 118.700 -0.332 0.000 2.270 116 N HA -0.072 4.668 4.740 -0.001 0.000 0.181 116 N C 1.560 176.457 175.510 -1.021 0.000 1.016 116 N CA 1.107 53.698 53.050 -0.765 0.000 0.870 116 N CB -0.214 37.740 38.487 -0.888 0.000 0.979 116 N HN 0.496 nan 8.380 nan 0.000 0.431 117 F N 2.657 122.248 119.950 -0.598 0.000 2.102 117 F HA -0.113 4.413 4.527 -0.000 0.000 0.298 117 F C 2.308 178.018 175.800 -0.150 0.000 1.105 117 F CA 1.330 59.193 58.000 -0.227 0.000 1.239 117 F CB -0.008 38.985 39.000 -0.012 0.000 0.991 117 F HN -0.047 nan 8.300 nan 0.000 0.474 118 E N 0.147 120.326 120.200 -0.036 0.000 2.153 118 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 118 E C 2.212 178.708 176.600 -0.174 0.000 0.988 118 E CA 1.145 57.517 56.400 -0.047 0.000 0.811 118 E CB -0.682 29.078 29.700 0.101 0.000 0.746 118 E HN 0.433 nan 8.360 nan 0.000 0.466 119 L N 0.102 121.172 121.223 -0.256 0.000 2.056 119 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 119 L C 2.024 178.868 176.870 -0.043 0.000 1.078 119 L CA 1.431 56.149 54.840 -0.202 0.000 0.749 119 L CB -0.440 41.421 42.059 -0.331 0.000 0.901 119 L HN 0.115 nan 8.230 nan 0.000 0.433 120 W N -0.518 120.705 121.300 -0.129 0.000 2.436 120 W HA 0.014 4.673 4.660 -0.001 0.000 0.284 120 W C 2.669 179.026 176.519 -0.270 0.000 1.225 120 W CA 0.934 58.177 57.345 -0.169 0.000 1.271 120 W CB -1.553 27.789 29.460 -0.196 0.000 1.114 120 W HN 0.206 nan 8.180 nan 0.000 0.559 121 S N 0.432 115.969 115.700 -0.271 0.000 2.423 121 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 121 S C 1.545 175.917 174.600 -0.380 0.000 1.014 121 S CA 1.181 59.082 58.200 -0.497 0.000 0.965 121 S CB -0.692 61.943 63.200 -0.942 0.000 0.785 121 S HN 0.230 nan 8.310 nan 0.000 0.495 122 F N 2.798 122.534 119.950 -0.356 0.000 2.084 122 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 122 F C 2.327 178.093 175.800 -0.056 0.000 1.111 122 F CA 1.042 58.971 58.000 -0.117 0.000 1.224 122 F CB -0.895 38.078 39.000 -0.045 0.000 0.991 122 F HN 0.163 nan 8.300 nan 0.000 0.471 123 A N 0.325 123.148 122.820 0.005 0.000 1.873 123 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 123 A C 2.287 179.775 177.584 -0.161 0.000 1.193 123 A CA 2.509 54.491 52.037 -0.092 0.000 0.629 123 A CB -1.512 17.530 19.000 0.069 0.000 0.826 123 A HN 0.315 nan 8.150 nan 0.000 0.447 124 V N -0.133 119.715 119.914 -0.111 0.000 2.407 124 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 124 V C 2.695 178.726 176.094 -0.105 0.000 1.055 124 V CA 2.219 64.459 62.300 -0.100 0.000 1.049 124 V CB -0.825 30.950 31.823 -0.080 0.000 0.662 124 V HN 0.550 nan 8.190 nan 0.000 0.455 125 S N 0.205 115.834 115.700 -0.120 0.000 2.419 125 S HA -0.131 4.339 4.470 -0.001 0.000 0.233 125 S C 2.158 176.676 174.600 -0.137 0.000 1.016 125 S CA 1.286 59.442 58.200 -0.073 0.000 0.974 125 S CB -0.352 62.857 63.200 0.014 0.000 0.786 125 S HN 0.666 nan 8.310 nan 0.000 0.492 126 A N 1.259 123.923 122.820 -0.259 0.000 1.897 126 A HA 0.083 4.403 4.320 -0.001 0.000 0.215 126 A C 2.014 179.514 177.584 -0.141 0.000 1.181 126 A CA 0.832 52.717 52.037 -0.252 0.000 0.620 126 A CB -0.507 18.262 19.000 -0.385 0.000 0.821 126 A HN 0.474 nan 8.150 nan 0.000 0.443 127 I N 0.144 120.639 120.570 -0.124 0.000 2.315 127 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 127 I C 1.611 177.697 176.117 -0.050 0.000 1.117 127 I CA 0.988 62.240 61.300 -0.080 0.000 1.404 127 I CB -0.257 37.698 38.000 -0.075 0.000 1.071 127 I HN 0.281 nan 8.210 nan 0.000 0.419 128 N N 0.766 119.439 118.700 -0.044 0.000 2.463 128 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 128 N C 1.089 176.596 175.510 -0.005 0.000 1.078 128 N CA 1.036 54.075 53.050 -0.018 0.000 0.902 128 N CB 0.323 38.805 38.487 -0.008 0.000 0.970 128 N HN 0.400 nan 8.380 nan 0.000 0.451 129 G N 1.129 109.920 108.800 -0.015 0.000 2.291 129 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.271 129 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.271 129 G C -0.224 174.690 174.900 0.024 0.000 1.099 129 G CA 0.102 45.206 45.100 0.006 0.000 0.919 129 G HN 0.452 nan 8.290 nan 0.000 0.496 130 C N 1.816 121.126 119.300 0.017 0.000 2.258 130 C HA 0.731 5.190 4.460 -0.001 0.000 0.321 130 C C 2.066 177.090 174.990 0.056 0.000 1.168 130 C CA 0.415 59.452 59.018 0.031 0.000 1.531 130 C CB -0.120 27.649 27.740 0.049 0.000 2.095 130 C HN 1.127 nan 8.230 nan 0.000 0.449 131 S N 3.354 119.092 115.700 0.065 0.000 2.383 131 S HA -0.229 4.241 4.470 -0.001 0.000 0.227 131 S C 1.924 176.576 174.600 0.086 0.000 1.026 131 S CA 1.639 59.882 58.200 0.072 0.000 0.981 131 S CB -0.713 62.535 63.200 0.080 0.000 0.818 131 S HN 0.955 nan 8.310 nan 0.000 0.472 132 H N 1.294 120.356 119.070 -0.013 0.000 2.319 132 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 132 H C 2.085 177.378 175.328 -0.057 0.000 1.092 132 H CA 1.935 57.961 56.048 -0.036 0.000 1.302 132 H CB -0.940 28.795 29.762 -0.045 0.000 1.373 132 H HN 0.518 nan 8.280 nan 0.000 0.497 133 C N 0.423 119.878 119.300 0.258 0.000 2.466 133 C HA -0.065 4.394 4.460 -0.001 0.000 0.278 133 C C 3.063 178.165 174.990 0.186 0.000 1.288 133 C CA 0.575 59.698 59.018 0.176 0.000 1.722 133 C CB -1.194 26.696 27.740 0.250 0.000 2.017 133 C HN 0.505 nan 8.230 nan 0.000 0.488 134 L N 1.889 123.217 121.223 0.174 0.000 1.989 134 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 134 L C 2.726 179.748 176.870 0.254 0.000 1.071 134 L CA 2.490 57.446 54.840 0.193 0.000 0.749 134 L CB -0.624 41.462 42.059 0.045 0.000 0.890 134 L HN 0.368 nan 8.230 nan 0.000 0.431 135 V N -2.529 117.456 119.914 0.118 0.000 2.407 135 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 135 V C 2.499 178.614 176.094 0.035 0.000 1.055 135 V CA 1.510 63.854 62.300 0.074 0.000 1.049 135 V CB -1.929 29.884 31.823 -0.016 0.000 0.662 135 V HN 0.449 nan 8.190 nan 0.000 0.455 136 A N -0.172 122.602 122.820 -0.076 0.000 1.877 136 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 136 A C 2.182 179.725 177.584 -0.068 0.000 1.186 136 A CA 1.912 53.863 52.037 -0.144 0.000 0.620 136 A CB -1.030 17.782 19.000 -0.313 0.000 0.822 136 A HN 0.729 nan 8.150 nan 0.000 0.443 137 H N -0.694 118.442 119.070 0.110 0.000 2.353 137 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 137 H C 2.141 177.514 175.328 0.076 0.000 1.090 137 H CA 1.531 57.650 56.048 0.119 0.000 1.327 137 H CB -0.266 29.614 29.762 0.198 0.000 1.383 137 H HN 0.591 nan 8.280 nan 0.000 0.508 138 E N 0.893 121.239 120.200 0.244 0.000 2.058 138 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 138 E C 2.186 178.816 176.600 0.051 0.000 0.997 138 E CA 1.258 57.686 56.400 0.046 0.000 0.801 138 E CB -0.211 29.570 29.700 0.135 0.000 0.746 138 E HN 0.482 nan 8.360 nan 0.000 0.450 139 H N 0.012 119.078 119.070 -0.007 0.000 2.387 139 H HA -0.032 4.523 4.556 -0.000 0.000 0.299 139 H C 1.997 177.308 175.328 -0.028 0.000 1.090 139 H CA 2.312 58.344 56.048 -0.027 0.000 1.332 139 H CB -0.335 29.404 29.762 -0.038 0.000 1.386 139 H HN 0.067 nan 8.280 nan 0.000 0.516 140 T N 0.594 115.102 114.554 -0.076 0.000 2.708 140 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 140 T C 1.968 176.596 174.700 -0.119 0.000 1.037 140 T CA 1.185 63.214 62.100 -0.119 0.000 1.146 140 T CB -0.313 68.554 68.868 -0.001 0.000 0.865 140 T HN 0.088 nan 8.240 nan 0.000 0.435 141 L N 1.225 122.400 121.223 -0.080 0.000 1.970 141 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 141 L C 2.564 179.362 176.870 -0.119 0.000 1.071 141 L CA 1.773 56.550 54.840 -0.105 0.000 0.751 141 L CB -0.667 41.304 42.059 -0.147 0.000 0.889 141 L HN 0.170 nan 8.230 nan 0.000 0.432 142 R N -1.612 118.816 120.500 -0.121 0.000 2.152 142 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 142 R C 2.011 178.234 176.300 -0.129 0.000 1.117 142 R CA 1.536 57.573 56.100 -0.104 0.000 0.981 142 R CB -0.667 29.597 30.300 -0.060 0.000 0.870 142 R HN 0.417 nan 8.270 nan 0.000 0.451 143 T N 0.980 115.409 114.554 -0.209 0.000 2.708 143 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 143 T C 1.697 176.323 174.700 -0.123 0.000 1.037 143 T CA 1.585 63.560 62.100 -0.209 0.000 1.146 143 T CB -0.139 68.551 68.868 -0.297 0.000 0.865 143 T HN 0.255 nan 8.240 nan 0.000 0.435 144 V N -0.302 119.546 119.914 -0.110 0.000 3.544 144 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 144 V C 1.324 177.376 176.094 -0.069 0.000 1.256 144 V CA 0.025 62.278 62.300 -0.077 0.000 1.232 144 V CB -1.373 30.409 31.823 -0.068 0.000 1.065 144 V HN 0.581 nan 8.190 nan 0.000 0.423 145 G N -0.114 108.643 108.800 -0.072 0.000 2.198 145 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.257 145 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.257 145 G C -0.049 174.815 174.900 -0.060 0.000 1.042 145 G CA 0.164 45.229 45.100 -0.059 0.000 0.791 145 G HN 0.860 nan 8.290 nan 0.000 0.502 146 V N 0.452 120.321 119.914 -0.074 0.000 2.546 146 V HA 0.405 4.524 4.120 -0.001 0.000 0.284 146 V C 0.847 176.900 176.094 -0.069 0.000 1.050 146 V CA -0.726 61.528 62.300 -0.077 0.000 0.981 146 V CB 1.678 33.438 31.823 -0.106 0.000 0.990 146 V HN 0.402 nan 8.190 nan 0.000 0.474 147 D N 2.577 122.945 120.400 -0.054 0.000 2.368 147 D HA 0.088 4.727 4.640 -0.001 0.000 0.240 147 D C 1.206 177.480 176.300 -0.044 0.000 1.169 147 D CA 0.031 54.006 54.000 -0.042 0.000 0.906 147 D CB 0.770 41.554 40.800 -0.026 0.000 1.187 147 D HN 0.429 nan 8.370 nan 0.000 0.435 148 R N 0.599 121.078 120.500 -0.035 0.000 2.148 148 R HA -0.087 4.253 4.340 -0.001 0.000 0.227 148 R C 1.450 177.761 176.300 0.018 0.000 1.103 148 R CA 0.980 57.063 56.100 -0.027 0.000 0.983 148 R CB 0.237 30.511 30.300 -0.044 0.000 0.874 148 R HN 0.488 nan 8.270 nan 0.000 0.451 149 E N -0.314 119.896 120.200 0.018 0.000 2.216 149 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 149 E C 1.700 178.356 176.600 0.093 0.000 0.988 149 E CA 0.944 57.389 56.400 0.075 0.000 0.834 149 E CB -0.041 29.683 29.700 0.039 0.000 0.772 149 E HN 0.334 nan 8.360 nan 0.000 0.479 150 A N 1.480 124.316 122.820 0.027 0.000 1.930 150 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 150 A C 2.304 179.873 177.584 -0.025 0.000 1.176 150 A CA 0.553 52.590 52.037 0.000 0.000 0.632 150 A CB -0.458 18.523 19.000 -0.031 0.000 0.819 150 A HN 0.112 nan 8.150 nan 0.000 0.445 151 I N -1.922 118.605 120.570 -0.071 0.000 2.202 151 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 151 I C 2.307 178.414 176.117 -0.018 0.000 1.091 151 I CA 1.285 62.454 61.300 -0.218 0.000 1.368 151 I CB -0.350 37.446 38.000 -0.340 0.000 1.058 151 I HN 0.380 nan 8.210 nan 0.000 0.410 152 F N 2.061 121.983 119.950 -0.047 0.000 2.202 152 F HA -0.260 4.267 4.527 -0.001 0.000 0.301 152 F C 2.389 178.225 175.800 0.060 0.000 1.082 152 F CA 1.901 59.925 58.000 0.040 0.000 1.313 152 F CB -0.177 38.834 39.000 0.018 0.000 1.024 152 F HN 0.019 nan 8.300 nan 0.000 0.495 153 E N 0.181 120.420 120.200 0.065 0.000 2.106 153 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 153 E C 2.229 178.805 176.600 -0.041 0.000 0.984 153 E CA 1.209 57.593 56.400 -0.028 0.000 0.806 153 E CB -0.449 29.263 29.700 0.022 0.000 0.750 153 E HN 0.355 nan 8.360 nan 0.000 0.458 154 A N 0.558 123.402 122.820 0.040 0.000 1.877 154 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 154 A C 2.173 179.835 177.584 0.131 0.000 1.186 154 A CA 1.583 53.693 52.037 0.120 0.000 0.620 154 A CB -0.859 18.277 19.000 0.226 0.000 0.822 154 A HN 0.393 nan 8.150 nan 0.000 0.443 155 L N -0.215 121.135 121.223 0.212 0.000 2.046 155 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 155 L C 2.150 178.934 176.870 -0.144 0.000 1.077 155 L CA 2.398 57.260 54.840 0.036 0.000 0.747 155 L CB -0.588 41.520 42.059 0.081 0.000 0.896 155 L HN 0.351 nan 8.230 nan 0.000 0.432 156 K N -0.487 119.761 120.400 -0.253 0.000 2.057 156 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 156 K C 2.123 178.631 176.600 -0.153 0.000 1.049 156 K CA 1.357 57.492 56.287 -0.254 0.000 0.931 156 K CB -0.418 31.899 32.500 -0.305 0.000 0.714 156 K HN 0.511 nan 8.250 nan 0.000 0.440 157 A N 1.462 124.207 122.820 -0.124 0.000 1.877 157 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 157 A C 2.378 179.899 177.584 -0.106 0.000 1.186 157 A CA 1.931 53.898 52.037 -0.117 0.000 0.620 157 A CB -0.839 18.093 19.000 -0.112 0.000 0.822 157 A HN 0.340 nan 8.150 nan 0.000 0.443 158 A N -0.112 122.654 122.820 -0.089 0.000 1.883 158 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 158 A C 2.526 180.053 177.584 -0.094 0.000 1.186 158 A CA 2.390 54.372 52.037 -0.093 0.000 0.624 158 A CB -1.093 17.840 19.000 -0.110 0.000 0.822 158 A HN 1.124 nan 8.150 nan 0.000 0.444 159 A N -0.260 122.500 122.820 -0.100 0.000 1.902 159 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 159 A C 2.126 179.667 177.584 -0.072 0.000 1.181 159 A CA 1.534 53.520 52.037 -0.085 0.000 0.623 159 A CB -0.592 18.353 19.000 -0.092 0.000 0.818 159 A HN 0.512 nan 8.150 nan 0.000 0.443 160 I N -0.544 119.978 120.570 -0.081 0.000 2.252 160 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 160 I C 2.296 178.373 176.117 -0.066 0.000 1.102 160 I CA 0.989 62.246 61.300 -0.071 0.000 1.385 160 I CB -0.312 37.639 38.000 -0.083 0.000 1.064 160 I HN 0.136 nan 8.210 nan 0.000 0.414 161 V N 0.253 120.120 119.914 -0.077 0.000 2.407 161 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 161 V C 2.512 178.575 176.094 -0.052 0.000 1.055 161 V CA 2.105 64.364 62.300 -0.069 0.000 1.049 161 V CB -0.576 31.198 31.823 -0.082 0.000 0.662 161 V HN 0.386 nan 8.190 nan 0.000 0.455 162 S N 0.614 116.282 115.700 -0.052 0.000 2.382 162 S HA -0.125 4.345 4.470 -0.001 0.000 0.228 162 S C 2.064 176.648 174.600 -0.028 0.000 1.027 162 S CA 1.352 59.528 58.200 -0.040 0.000 0.991 162 S CB -0.604 62.570 63.200 -0.043 0.000 0.823 162 S HN 0.697 nan 8.310 nan 0.000 0.469 163 G N 1.155 109.938 108.800 -0.029 0.000 2.408 163 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.217 163 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.217 163 G C 1.432 176.324 174.900 -0.013 0.000 1.150 163 G CA 0.737 45.827 45.100 -0.016 0.000 0.776 163 G HN 0.412 nan 8.290 nan 0.000 0.542 164 V N 1.645 121.545 119.914 -0.024 0.000 2.295 164 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 164 V C 3.346 179.431 176.094 -0.015 0.000 1.049 164 V CA 2.071 64.357 62.300 -0.024 0.000 1.024 164 V CB -0.935 30.869 31.823 -0.031 0.000 0.648 164 V HN 0.464 nan 8.190 nan 0.000 0.447 165 A N -0.262 122.548 122.820 -0.016 0.000 1.892 165 A HA -0.350 3.970 4.320 -0.001 0.000 0.218 165 A C 2.197 179.781 177.584 0.000 0.000 1.188 165 A CA 2.506 54.537 52.037 -0.010 0.000 0.631 165 A CB -0.646 18.345 19.000 -0.015 0.000 0.822 165 A HN 0.578 nan 8.150 nan 0.000 0.447 166 Q N -0.133 119.669 119.800 0.004 0.000 2.050 166 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 166 Q C 2.034 178.057 176.000 0.038 0.000 0.980 166 Q CA 2.400 58.214 55.803 0.018 0.000 0.840 166 Q CB -0.669 28.080 28.738 0.018 0.000 0.898 166 Q HN 0.544 nan 8.270 nan 0.000 0.424 167 A N 0.013 122.855 122.820 0.037 0.000 1.883 167 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 167 A C 1.973 179.577 177.584 0.033 0.000 1.186 167 A CA 1.597 53.665 52.037 0.052 0.000 0.624 167 A CB -0.814 18.189 19.000 0.004 0.000 0.822 167 A HN 0.440 nan 8.150 nan 0.000 0.444 168 L N -0.521 120.706 121.223 0.007 0.000 2.141 168 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 168 L C 2.911 179.791 176.870 0.016 0.000 1.094 168 L CA 1.565 56.407 54.840 0.002 0.000 0.763 168 L CB -1.096 40.959 42.059 -0.006 0.000 0.908 168 L HN 0.414 nan 8.230 nan 0.000 0.437 169 A N -0.733 122.098 122.820 0.020 0.000 1.883 169 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 169 A C 2.424 180.027 177.584 0.031 0.000 1.186 169 A CA 2.629 54.678 52.037 0.020 0.000 0.624 169 A CB -1.162 17.848 19.000 0.017 0.000 0.822 169 A HN 0.525 nan 8.150 nan 0.000 0.444 170 T N -0.529 114.055 114.554 0.050 0.000 2.821 170 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 170 T C 1.849 176.594 174.700 0.075 0.000 1.046 170 T CA 1.534 63.673 62.100 0.065 0.000 1.139 170 T CB -0.858 68.067 68.868 0.095 0.000 0.871 170 T HN 0.735 nan 8.240 nan 0.000 0.454 171 I N 0.578 121.196 120.570 0.080 0.000 2.353 171 I HA 0.035 4.205 4.170 -0.001 0.000 0.248 171 I C 2.582 178.722 176.117 0.038 0.000 1.119 171 I CA 1.966 63.306 61.300 0.067 0.000 1.417 171 I CB -0.635 37.386 38.000 0.036 0.000 1.078 171 I HN 0.296 nan 8.210 nan 0.000 0.421 172 E N 2.502 122.718 120.200 0.026 0.000 2.051 172 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 172 E C 2.189 178.800 176.600 0.018 0.000 0.991 172 E CA 1.840 58.250 56.400 0.017 0.000 0.799 172 E CB -0.316 29.391 29.700 0.012 0.000 0.748 172 E HN 0.555 nan 8.360 nan 0.000 0.449 173 A N 0.022 122.855 122.820 0.021 0.000 2.015 173 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 173 A C 1.876 179.472 177.584 0.019 0.000 1.163 173 A CA 1.079 53.126 52.037 0.017 0.000 0.646 173 A CB -0.220 18.790 19.000 0.017 0.000 0.806 173 A HN 0.354 nan 8.150 nan 0.000 0.448 174 L N -0.182 121.058 121.223 0.027 0.000 2.607 174 L HA 0.177 4.516 4.340 -0.001 0.000 0.228 174 L C 1.201 178.087 176.870 0.027 0.000 1.123 174 L CA 0.744 55.601 54.840 0.028 0.000 0.890 174 L CB -0.245 41.839 42.059 0.041 0.000 1.103 174 L HN 0.478 nan 8.230 nan 0.000 0.468 175 S N 0.000 115.714 115.700 0.023 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 175 S CA 0.000 58.211 58.200 0.019 0.000 1.107 175 S CB 0.000 63.211 63.200 0.019 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517