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 2uum_1_S DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 K N 2.920 123.265 120.400 -0.091 0.000 2.231 2 K HA 0.515 4.835 4.320 -0.000 0.000 0.275 2 K C -1.113 175.434 176.600 -0.089 0.000 1.105 2 K CA 0.109 56.349 56.287 -0.079 0.000 0.931 2 K CB 0.598 33.057 32.500 -0.068 0.000 1.296 2 K HN 0.628 nan 8.250 nan 0.000 0.446 3 T N 0.935 115.440 114.554 -0.083 0.000 2.900 3 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 3 T C -2.271 172.379 174.700 -0.084 0.000 1.142 3 T CA -1.980 60.069 62.100 -0.085 0.000 1.007 3 T CB 1.679 70.491 68.868 -0.093 0.000 1.156 3 T HN 0.144 nan 8.240 nan 0.000 0.490 4 P HA 0.011 nan 4.420 nan 0.000 0.215 4 P C 1.761 178.989 177.300 -0.120 0.000 1.153 4 P CA 0.870 63.906 63.100 -0.106 0.000 0.853 4 P CB 0.008 31.630 31.700 -0.129 0.000 0.788 5 L N -0.971 120.165 121.223 -0.145 0.000 2.017 5 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 5 L C 2.641 179.461 176.870 -0.083 0.000 1.073 5 L CA 2.395 57.159 54.840 -0.126 0.000 0.745 5 L CB -1.810 40.171 42.059 -0.130 0.000 0.894 5 L HN 0.152 nan 8.230 nan 0.000 0.432 6 T N -3.357 111.151 114.554 -0.076 0.000 2.951 6 T HA -0.110 4.239 4.350 -0.000 0.000 0.268 6 T C 1.627 176.292 174.700 -0.058 0.000 1.073 6 T CA 0.745 62.808 62.100 -0.062 0.000 1.134 6 T CB -0.109 68.722 68.868 -0.062 0.000 0.884 6 T HN 0.290 nan 8.240 nan 0.000 0.479 7 E N 1.311 121.475 120.200 -0.061 0.000 2.047 7 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 7 E C 2.711 179.282 176.600 -0.048 0.000 0.987 7 E CA 1.079 57.448 56.400 -0.051 0.000 0.799 7 E CB -0.439 29.232 29.700 -0.049 0.000 0.752 7 E HN 0.688 nan 8.360 nan 0.000 0.449 8 A N 1.329 124.116 122.820 -0.054 0.000 1.884 8 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 8 A C 2.590 180.147 177.584 -0.045 0.000 1.197 8 A CA 1.946 53.953 52.037 -0.050 0.000 0.637 8 A CB -1.018 17.946 19.000 -0.061 0.000 0.827 8 A HN 0.135 nan 8.150 nan 0.000 0.450 9 V N -0.236 119.649 119.914 -0.048 0.000 2.287 9 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 9 V C 2.807 178.873 176.094 -0.047 0.000 1.053 9 V CA 2.435 64.707 62.300 -0.047 0.000 1.027 9 V CB -1.008 30.786 31.823 -0.047 0.000 0.646 9 V HN 0.582 nan 8.190 nan 0.000 0.447 10 S N -0.026 115.648 115.700 -0.045 0.000 2.359 10 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 10 S C 2.003 176.581 174.600 -0.036 0.000 1.035 10 S CA 1.724 59.900 58.200 -0.041 0.000 1.018 10 S CB -0.329 62.848 63.200 -0.038 0.000 0.876 10 S HN 0.423 nan 8.310 nan 0.000 0.448 11 V N 2.229 122.123 119.914 -0.032 0.000 2.261 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 11 V C 2.682 178.760 176.094 -0.026 0.000 1.047 11 V CA 1.710 63.995 62.300 -0.026 0.000 1.015 11 V CB -1.517 30.294 31.823 -0.021 0.000 0.642 11 V HN 0.540 nan 8.190 nan 0.000 0.446 12 A N 0.341 123.144 122.820 -0.030 0.000 1.884 12 A HA -0.370 3.950 4.320 -0.000 0.000 0.219 12 A C 2.094 179.650 177.584 -0.047 0.000 1.197 12 A CA 2.595 54.612 52.037 -0.032 0.000 0.637 12 A CB -0.888 18.091 19.000 -0.036 0.000 0.827 12 A HN 0.588 nan 8.150 nan 0.000 0.450 13 D N -0.413 119.953 120.400 -0.056 0.000 2.117 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 13 D C 2.350 178.621 176.300 -0.049 0.000 0.982 13 D CA 1.947 55.908 54.000 -0.065 0.000 0.828 13 D CB -0.176 40.586 40.800 -0.064 0.000 0.967 13 D HN 0.491 nan 8.370 nan 0.000 0.464 14 S N -0.743 114.934 115.700 -0.037 0.000 2.442 14 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 14 S C 1.684 176.271 174.600 -0.022 0.000 1.007 14 S CA 0.830 59.013 58.200 -0.028 0.000 0.965 14 S CB -0.394 62.792 63.200 -0.023 0.000 0.773 14 S HN 0.339 nan 8.310 nan 0.000 0.504 15 Q N 0.422 120.210 119.800 -0.021 0.000 2.319 15 Q HA 0.363 4.702 4.340 -0.000 0.000 0.202 15 Q C 1.168 177.161 176.000 -0.012 0.000 0.896 15 Q CA 0.184 55.980 55.803 -0.012 0.000 0.942 15 Q CB 0.163 28.897 28.738 -0.005 0.000 1.083 15 Q HN 0.722 nan 8.270 nan 0.000 0.510 16 G N 1.874 110.657 108.800 -0.028 0.000 2.258 16 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.274 16 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.274 16 G C -0.210 174.672 174.900 -0.030 0.000 1.021 16 G CA 0.270 45.347 45.100 -0.038 0.000 0.798 16 G HN 0.228 nan 8.290 nan 0.000 0.507 17 R N -1.119 119.367 120.500 -0.023 0.000 2.407 17 R HA 0.563 4.903 4.340 -0.000 0.000 0.303 17 R C 0.255 176.550 176.300 -0.008 0.000 0.981 17 R CA -0.900 55.220 56.100 0.034 0.000 0.905 17 R CB 0.775 31.104 30.300 0.049 0.000 1.099 17 R HN 0.097 nan 8.270 nan 0.000 0.459 18 F N 2.083 122.026 119.950 -0.012 0.000 2.589 18 F HA -0.031 4.495 4.527 -0.000 0.000 0.352 18 F C 1.042 176.832 175.800 -0.017 0.000 1.168 18 F CA 0.182 58.173 58.000 -0.013 0.000 1.353 18 F CB 0.255 39.248 39.000 -0.012 0.000 1.116 18 F HN 0.201 nan 8.300 nan 0.000 0.608 19 L N 2.415 123.730 121.223 0.152 0.000 2.483 19 L HA 0.170 4.510 4.340 -0.000 0.000 0.276 19 L C 0.495 177.413 176.870 0.080 0.000 1.213 19 L CA 0.020 54.907 54.840 0.078 0.000 0.843 19 L CB 0.186 42.270 42.059 0.041 0.000 1.107 19 L HN 0.802 nan 8.230 nan 0.000 0.487 20 S N -0.842 114.879 115.700 0.036 0.000 2.851 20 S HA 0.309 4.779 4.470 -0.000 0.000 0.317 20 S C 0.891 175.487 174.600 -0.006 0.000 1.144 20 S CA -0.113 58.099 58.200 0.021 0.000 0.862 20 S CB 1.219 64.433 63.200 0.024 0.000 1.259 20 S HN 0.662 nan 8.310 nan 0.000 0.564 21 S N 0.652 116.351 115.700 -0.003 0.000 2.392 21 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 21 S C 1.693 176.284 174.600 -0.015 0.000 1.041 21 S CA 2.162 60.358 58.200 -0.007 0.000 1.026 21 S CB -1.867 61.344 63.200 0.018 0.000 0.845 21 S HN 0.773 nan 8.310 nan 0.000 0.465 22 T N 2.451 117.002 114.554 -0.005 0.000 2.607 22 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 22 T C 1.746 176.429 174.700 -0.029 0.000 1.049 22 T CA 2.022 64.118 62.100 -0.006 0.000 1.162 22 T CB -0.655 68.212 68.868 -0.002 0.000 0.863 22 T HN 0.607 nan 8.240 nan 0.000 0.424 23 E N 0.630 120.808 120.200 -0.037 0.000 2.153 23 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 23 E C 2.137 178.674 176.600 -0.105 0.000 0.988 23 E CA 0.652 57.018 56.400 -0.056 0.000 0.811 23 E CB -0.355 29.321 29.700 -0.041 0.000 0.746 23 E HN 0.498 nan 8.360 nan 0.000 0.466 24 I N 0.610 121.096 120.570 -0.141 0.000 2.252 24 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 24 I C 2.196 178.054 176.117 -0.431 0.000 1.102 24 I CA 1.241 62.359 61.300 -0.303 0.000 1.385 24 I CB -0.363 37.456 38.000 -0.301 0.000 1.064 24 I HN 0.180 nan 8.210 nan 0.000 0.414 25 Q N 0.296 119.989 119.800 -0.178 0.000 2.084 25 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 25 Q C 2.420 178.430 176.000 0.017 0.000 0.978 25 Q CA 1.525 57.337 55.803 0.015 0.000 0.844 25 Q CB -0.153 28.637 28.738 0.087 0.000 0.898 25 Q HN 0.349 nan 8.270 nan 0.000 0.426 26 V N 1.070 120.959 119.914 -0.041 0.000 2.252 26 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 26 V C 2.292 178.335 176.094 -0.085 0.000 1.056 26 V CA 2.033 64.302 62.300 -0.050 0.000 1.022 26 V CB -1.151 30.632 31.823 -0.068 0.000 0.641 26 V HN 0.470 nan 8.190 nan 0.000 0.445 27 A N -0.528 122.208 122.820 -0.141 0.000 1.908 27 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 27 A C 2.060 179.654 177.584 0.016 0.000 1.181 27 A CA 2.073 53.997 52.037 -0.189 0.000 0.627 27 A CB -0.730 18.232 19.000 -0.063 0.000 0.818 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 F N 0.331 120.345 119.950 0.105 0.000 2.069 28 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 28 F C 2.724 178.571 175.800 0.078 0.000 1.113 28 F CA 0.727 58.813 58.000 0.143 0.000 1.214 28 F CB -1.413 37.641 39.000 0.090 0.000 0.978 28 F HN 0.263 nan 8.300 nan 0.000 0.474 29 G N -0.594 108.349 108.800 0.238 0.000 2.529 29 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 29 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 29 G C 1.789 176.713 174.900 0.040 0.000 1.177 29 G CA 1.352 46.516 45.100 0.106 0.000 0.773 29 G HN 0.257 nan 8.290 nan 0.000 0.573 30 R N 0.083 120.540 120.500 -0.072 0.000 2.082 30 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 30 R C 2.300 178.529 176.300 -0.119 0.000 1.136 30 R CA 1.652 57.637 56.100 -0.192 0.000 0.935 30 R CB -0.996 29.035 30.300 -0.447 0.000 0.842 30 R HN 0.320 nan 8.270 nan 0.000 0.430 31 F N 1.242 121.242 119.950 0.084 0.000 2.269 31 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 31 F C 2.507 178.349 175.800 0.069 0.000 1.082 31 F CA 1.381 59.430 58.000 0.081 0.000 1.360 31 F CB -0.548 38.520 39.000 0.113 0.000 1.041 31 F HN 0.130 nan 8.300 nan 0.000 0.512 32 R N 0.858 121.498 120.500 0.233 0.000 2.093 32 R HA -0.137 4.203 4.340 -0.000 0.000 0.224 32 R C 2.000 178.355 176.300 0.092 0.000 1.101 32 R CA 1.326 57.506 56.100 0.133 0.000 0.979 32 R CB -0.649 29.705 30.300 0.090 0.000 0.877 32 R HN 0.232 nan 8.270 nan 0.000 0.441 33 Q N 0.727 120.572 119.800 0.075 0.000 2.170 33 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 33 Q C 1.875 177.911 176.000 0.061 0.000 0.976 33 Q CA 2.062 57.895 55.803 0.050 0.000 0.858 33 Q CB -0.355 28.399 28.738 0.028 0.000 0.907 33 Q HN 0.433 nan 8.270 nan 0.000 0.433 34 A N 0.298 123.169 122.820 0.084 0.000 1.972 34 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 34 A C 2.277 179.912 177.584 0.085 0.000 1.169 34 A CA 2.285 54.377 52.037 0.092 0.000 0.635 34 A CB -1.110 17.974 19.000 0.140 0.000 0.810 34 A HN 0.466 nan 8.150 nan 0.000 0.446 35 K N -0.327 120.124 120.400 0.084 0.000 2.001 35 K HA -0.042 4.278 4.320 -0.000 0.000 0.214 35 K C 2.471 179.100 176.600 0.048 0.000 1.050 35 K CA 2.474 58.798 56.287 0.062 0.000 0.934 35 K CB -1.649 30.883 32.500 0.053 0.000 0.718 35 K HN 1.026 nan 8.250 nan 0.000 0.443 36 A N 0.830 123.675 122.820 0.042 0.000 1.859 36 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 36 A C 2.877 180.485 177.584 0.039 0.000 1.198 36 A CA 2.453 54.510 52.037 0.033 0.000 0.629 36 A CB -1.451 17.564 19.000 0.025 0.000 0.830 36 A HN 0.818 nan 8.150 nan 0.000 0.446 37 G N -0.352 108.478 108.800 0.050 0.000 2.491 37 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 37 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 37 G C 1.394 176.330 174.900 0.059 0.000 1.180 37 G CA 1.282 46.420 45.100 0.065 0.000 0.774 37 G HN 0.324 nan 8.290 nan 0.000 0.562 38 L N 1.268 122.526 121.223 0.058 0.000 1.989 38 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 38 L C 2.731 179.628 176.870 0.046 0.000 1.071 38 L CA 2.133 57.005 54.840 0.054 0.000 0.749 38 L CB -1.327 40.765 42.059 0.056 0.000 0.890 38 L HN 0.542 nan 8.230 nan 0.000 0.431 39 E N -0.104 120.120 120.200 0.040 0.000 2.070 39 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 39 E C 2.057 178.675 176.600 0.030 0.000 1.004 39 E CA 1.747 58.167 56.400 0.033 0.000 0.805 39 E CB 0.052 29.770 29.700 0.030 0.000 0.744 39 E HN 0.404 nan 8.360 nan 0.000 0.451 40 A N 1.522 124.358 122.820 0.027 0.000 1.883 40 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 40 A C 2.510 180.108 177.584 0.023 0.000 1.186 40 A CA 2.287 54.333 52.037 0.014 0.000 0.624 40 A CB -0.928 18.075 19.000 0.005 0.000 0.822 40 A HN 0.472 nan 8.150 nan 0.000 0.444 41 A N -0.472 122.371 122.820 0.038 0.000 1.908 41 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 41 A C 2.121 179.731 177.584 0.043 0.000 1.181 41 A CA 2.133 54.197 52.037 0.045 0.000 0.627 41 A CB -0.494 18.542 19.000 0.060 0.000 0.818 41 A HN 0.539 nan 8.150 nan 0.000 0.445 42 K N -0.563 119.862 120.400 0.041 0.000 2.009 42 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 42 K C 2.301 178.923 176.600 0.037 0.000 1.049 42 K CA 1.402 57.712 56.287 0.039 0.000 0.929 42 K CB -0.355 32.166 32.500 0.035 0.000 0.714 42 K HN 0.439 nan 8.250 nan 0.000 0.440 43 A N 0.914 123.755 122.820 0.034 0.000 1.883 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 43 A C 2.114 179.725 177.584 0.044 0.000 1.186 43 A CA 1.422 53.482 52.037 0.037 0.000 0.624 43 A CB -0.699 18.322 19.000 0.036 0.000 0.822 43 A HN 0.241 nan 8.150 nan 0.000 0.444 44 L N -0.850 120.397 121.223 0.040 0.000 2.046 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 44 L C 2.834 179.733 176.870 0.049 0.000 1.077 44 L CA 1.801 56.671 54.840 0.050 0.000 0.747 44 L CB -0.991 41.092 42.059 0.040 0.000 0.896 44 L HN 0.352 nan 8.230 nan 0.000 0.432 45 T N -0.817 113.762 114.554 0.041 0.000 2.665 45 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 45 T C 2.077 176.801 174.700 0.040 0.000 1.035 45 T CA 1.873 63.996 62.100 0.039 0.000 1.151 45 T CB -0.296 68.596 68.868 0.041 0.000 0.862 45 T HN 0.527 nan 8.240 nan 0.000 0.438 46 S N 0.878 116.602 115.700 0.040 0.000 2.453 46 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 46 S C 1.697 176.321 174.600 0.041 0.000 1.005 46 S CA 0.739 58.961 58.200 0.037 0.000 0.949 46 S CB -0.242 62.979 63.200 0.034 0.000 0.774 46 S HN 0.448 nan 8.310 nan 0.000 0.510 47 K N 0.737 121.166 120.400 0.049 0.000 2.404 47 K HA 0.407 4.727 4.320 -0.000 0.000 0.194 47 K C 2.092 178.729 176.600 0.061 0.000 1.023 47 K CA 0.356 56.677 56.287 0.057 0.000 1.094 47 K CB -0.100 32.441 32.500 0.069 0.000 0.841 47 K HN 0.434 nan 8.250 nan 0.000 0.523 48 A N 2.546 125.398 122.820 0.053 0.000 1.883 48 A HA -0.324 3.995 4.320 -0.000 0.000 0.222 48 A C 1.601 179.214 177.584 0.048 0.000 1.339 48 A CA 2.414 54.481 52.037 0.050 0.000 0.692 48 A CB -0.646 18.377 19.000 0.039 0.000 0.845 48 A HN 0.245 nan 8.150 nan 0.000 0.467 49 D N -0.953 119.470 120.400 0.038 0.000 2.123 49 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 49 D C 2.339 178.659 176.300 0.034 0.000 0.992 49 D CA 1.673 55.690 54.000 0.029 0.000 0.833 49 D CB -0.515 40.299 40.800 0.023 0.000 0.954 49 D HN 0.493 nan 8.370 nan 0.000 0.455 50 S N -0.051 115.678 115.700 0.047 0.000 2.348 50 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 50 S C 2.206 176.860 174.600 0.091 0.000 1.033 50 S CA 0.636 58.872 58.200 0.060 0.000 1.010 50 S CB -0.372 62.866 63.200 0.064 0.000 0.891 50 S HN 0.178 nan 8.310 nan 0.000 0.442 51 L N 0.900 122.195 121.223 0.120 0.000 2.042 51 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 51 L C 2.465 179.410 176.870 0.123 0.000 1.076 51 L CA 1.371 56.328 54.840 0.195 0.000 0.749 51 L CB -0.570 41.592 42.059 0.171 0.000 0.893 51 L HN 0.394 nan 8.230 nan 0.000 0.432 52 I N -0.860 119.742 120.570 0.054 0.000 2.142 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 52 I C 2.637 178.704 176.117 -0.083 0.000 1.078 52 I CA 1.435 62.732 61.300 -0.006 0.000 1.343 52 I CB -0.408 37.593 38.000 0.001 0.000 1.046 52 I HN 0.202 nan 8.210 nan 0.000 0.405 53 S N 1.119 116.781 115.700 -0.064 0.000 2.359 53 S HA -0.189 4.280 4.470 -0.000 0.000 0.222 53 S C 2.222 176.694 174.600 -0.214 0.000 1.038 53 S CA 1.450 59.590 58.200 -0.100 0.000 1.051 53 S CB -1.338 61.835 63.200 -0.046 0.000 0.944 53 S HN 0.632 nan 8.310 nan 0.000 0.433 54 G N 1.832 110.510 108.800 -0.203 0.000 2.574 54 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 54 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 54 G C 1.589 175.789 174.900 -1.166 0.000 1.173 54 G CA 1.453 46.273 45.100 -0.468 0.000 0.772 54 G HN 0.658 nan 8.290 nan 0.000 0.585 55 A N 1.017 123.271 122.820 -0.943 0.000 1.873 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 55 A C 2.890 180.131 177.584 -0.573 0.000 1.186 55 A CA 2.416 53.985 52.037 -0.780 0.000 0.616 55 A CB -0.964 17.894 19.000 -0.237 0.000 0.823 55 A HN 1.007 nan 8.150 nan 0.000 0.442 56 A N -1.070 121.449 122.820 -0.501 0.000 1.892 56 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 56 A C 2.153 179.134 177.584 -1.006 0.000 1.188 56 A CA 2.341 53.943 52.037 -0.724 0.000 0.631 56 A CB -0.620 18.070 19.000 -0.517 0.000 0.822 56 A HN 0.494 nan 8.150 nan 0.000 0.447 57 Q N -0.385 119.064 119.800 -0.584 0.000 2.135 57 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 57 Q C 2.137 177.939 176.000 -0.329 0.000 0.981 57 Q CA 2.078 57.675 55.803 -0.343 0.000 0.856 57 Q CB -0.706 27.912 28.738 -0.199 0.000 0.902 57 Q HN 0.608 nan 8.270 nan 0.000 0.425 58 A N -0.831 121.734 122.820 -0.426 0.000 1.877 58 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 58 A C 2.273 179.731 177.584 -0.211 0.000 1.186 58 A CA 1.705 53.576 52.037 -0.277 0.000 0.620 58 A CB -0.893 17.938 19.000 -0.283 0.000 0.822 58 A HN 0.246 nan 8.150 nan 0.000 0.443 59 V N -0.908 118.833 119.914 -0.287 0.000 2.287 59 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 59 V C 2.456 178.508 176.094 -0.069 0.000 1.053 59 V CA 2.088 64.300 62.300 -0.147 0.000 1.027 59 V CB -1.268 30.385 31.823 -0.283 0.000 0.646 59 V HN 0.652 nan 8.190 nan 0.000 0.447 60 Y N 0.811 121.020 120.300 -0.153 0.000 2.333 60 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 60 Y C 2.491 178.301 175.900 -0.149 0.000 1.144 60 Y CA 0.741 58.732 58.100 -0.182 0.000 1.228 60 Y CB -1.131 37.224 38.460 -0.176 0.000 0.985 60 Y HN 0.331 nan 8.280 nan 0.000 0.542 61 N N 0.292 118.988 118.700 -0.007 0.000 2.171 61 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 61 N C 1.890 177.325 175.510 -0.124 0.000 1.021 61 N CA 1.203 54.220 53.050 -0.054 0.000 0.854 61 N CB -0.262 38.187 38.487 -0.063 0.000 0.994 61 N HN 0.287 nan 8.380 nan 0.000 0.426 62 K N -0.141 120.120 120.400 -0.232 0.000 2.155 62 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 62 K C -0.394 175.812 176.600 -0.656 0.000 1.052 62 K CA 0.939 56.928 56.287 -0.497 0.000 0.948 62 K CB 0.068 32.126 32.500 -0.737 0.000 0.728 62 K HN 0.000 nan 8.250 nan 0.000 0.448 63 F N 0.221 120.121 119.950 -0.084 0.000 2.531 63 F HA 0.352 4.879 4.527 -0.000 0.000 0.333 63 F C -2.155 173.431 175.800 -0.357 0.000 1.292 63 F CA -2.560 55.318 58.000 -0.203 0.000 1.184 63 F CB 1.592 40.346 39.000 -0.409 0.000 1.426 63 F HN -0.054 nan 8.300 nan 0.000 0.559 64 P HA -0.221 nan 4.420 nan 0.000 0.219 64 P C 1.638 178.872 177.300 -0.110 0.000 1.146 64 P CA 1.413 64.477 63.100 -0.060 0.000 0.808 64 P CB -0.248 31.453 31.700 0.001 0.000 0.779 65 Y N -0.261 120.025 120.300 -0.023 0.000 2.365 65 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 65 Y C 1.922 177.684 175.900 -0.231 0.000 1.162 65 Y CA 1.534 59.567 58.100 -0.111 0.000 1.260 65 Y CB -2.525 35.891 38.460 -0.073 0.000 0.976 65 Y HN -0.008 nan 8.280 nan 0.000 0.548 66 T N -2.787 111.388 114.554 -0.631 0.000 3.055 66 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 66 T C 1.399 175.882 174.700 -0.363 0.000 1.111 66 T CA 0.994 62.782 62.100 -0.520 0.000 1.118 66 T CB -0.877 67.525 68.868 -0.776 0.000 0.909 66 T HN 0.598 nan 8.240 nan 0.000 0.501 67 T N -0.642 113.699 114.554 -0.354 0.000 3.122 67 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 67 T C 1.168 175.728 174.700 -0.233 0.000 1.067 67 T CA 0.082 61.965 62.100 -0.361 0.000 0.966 67 T CB -0.178 68.460 68.868 -0.383 0.000 1.002 67 T HN 0.678 nan 8.240 nan 0.000 0.542 68 Q N -0.562 119.120 119.800 -0.196 0.000 1.907 68 Q HA 0.411 4.751 4.340 -0.000 0.000 0.195 68 Q C 0.233 176.145 176.000 -0.146 0.000 0.742 68 Q CA -0.396 55.322 55.803 -0.142 0.000 0.877 68 Q CB -0.134 28.541 28.738 -0.105 0.000 1.216 68 Q HN 0.343 nan 8.270 nan 0.000 0.417 69 M N 2.423 121.869 119.600 -0.256 0.000 2.239 69 M HA 0.146 4.625 4.480 -0.000 0.000 0.348 69 M C -0.049 176.187 176.300 -0.107 0.000 1.239 69 M CA 0.077 55.202 55.300 -0.291 0.000 1.114 69 M CB 0.634 32.820 32.600 -0.690 0.000 1.641 69 M HN 0.113 nan 8.290 nan 0.000 0.453 70 Q N 1.790 121.585 119.800 -0.009 0.000 2.392 70 Q HA 0.516 4.856 4.340 -0.000 0.000 0.262 70 Q C 0.313 176.431 176.000 0.198 0.000 1.003 70 Q CA 0.375 56.221 55.803 0.071 0.000 0.888 70 Q CB 0.993 29.760 28.738 0.048 0.000 1.260 70 Q HN 0.960 nan 8.270 nan 0.000 0.435 71 G N 2.060 110.977 108.800 0.194 0.000 2.528 71 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.681 71 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.681 71 G C -2.323 172.692 174.900 0.191 0.000 1.340 71 G CA -0.542 44.685 45.100 0.212 0.000 0.855 71 G HN 0.382 nan 8.290 nan 0.000 0.649 72 P HA -0.051 nan 4.420 nan 0.000 0.223 72 P C 1.263 178.607 177.300 0.073 0.000 1.151 72 P CA 1.188 64.347 63.100 0.098 0.000 0.787 72 P CB 0.023 31.788 31.700 0.108 0.000 0.788 73 N N -1.149 117.547 118.700 -0.007 0.000 2.461 73 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 73 N C 0.044 175.426 175.510 -0.214 0.000 1.134 73 N CA 0.259 53.251 53.050 -0.096 0.000 0.878 73 N CB -0.630 37.766 38.487 -0.152 0.000 0.972 73 N HN 0.194 nan 8.380 nan 0.000 0.456 74 Y N -0.333 120.021 120.300 0.090 0.000 2.650 74 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 74 Y C 0.408 176.245 175.900 -0.105 0.000 1.082 74 Y CA -1.452 56.618 58.100 -0.051 0.000 1.171 74 Y CB 1.193 39.628 38.460 -0.042 0.000 1.326 74 Y HN 0.008 nan 8.280 nan 0.000 0.513 75 A N 0.046 122.848 122.820 -0.030 0.000 3.213 75 A HA 0.606 4.926 4.320 -0.000 0.000 0.308 75 A C 0.924 178.374 177.584 -0.224 0.000 1.177 75 A CA 0.233 52.181 52.037 -0.149 0.000 1.010 75 A CB -1.051 17.803 19.000 -0.243 0.000 1.092 75 A HN 0.783 nan 8.150 nan 0.000 0.583 76 A N 0.172 122.923 122.820 -0.114 0.000 2.123 76 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 76 A C 0.777 178.299 177.584 -0.104 0.000 1.152 76 A CA 1.021 52.982 52.037 -0.127 0.000 0.728 76 A CB -0.127 18.828 19.000 -0.076 0.000 0.814 76 A HN 0.630 nan 8.150 nan 0.000 0.464 77 D N -3.140 117.213 120.400 -0.077 0.000 2.553 77 D HA 0.355 4.995 4.640 -0.000 0.000 0.249 77 D C 0.624 176.887 176.300 -0.062 0.000 1.062 77 D CA -0.687 53.279 54.000 -0.057 0.000 1.085 77 D CB 0.370 41.155 40.800 -0.024 0.000 1.350 77 D HN -0.147 nan 8.370 nan 0.000 0.575 78 Q N -0.089 119.685 119.800 -0.044 0.000 2.084 78 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 78 Q C 2.038 178.023 176.000 -0.025 0.000 0.978 78 Q CA 1.857 57.638 55.803 -0.037 0.000 0.844 78 Q CB -0.190 28.533 28.738 -0.025 0.000 0.898 78 Q HN 0.554 nan 8.270 nan 0.000 0.426 79 R N -0.880 119.611 120.500 -0.015 0.000 2.112 79 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 79 R C 2.059 178.356 176.300 -0.005 0.000 1.137 79 R CA 1.898 57.995 56.100 -0.005 0.000 0.944 79 R CB -0.945 29.358 30.300 0.005 0.000 0.857 79 R HN 0.455 nan 8.270 nan 0.000 0.435 80 G N 0.759 109.555 108.800 -0.007 0.000 2.421 80 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 80 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 80 G C 1.342 176.238 174.900 -0.008 0.000 1.171 80 G CA 0.764 45.862 45.100 -0.004 0.000 0.775 80 G HN 0.346 nan 8.290 nan 0.000 0.543 81 K N 0.317 120.697 120.400 -0.034 0.000 2.103 81 K HA -0.088 4.231 4.320 -0.000 0.000 0.207 81 K C 2.070 178.691 176.600 0.035 0.000 1.048 81 K CA 1.364 57.654 56.287 0.005 0.000 0.930 81 K CB -0.084 32.384 32.500 -0.054 0.000 0.716 81 K HN 0.177 nan 8.250 nan 0.000 0.444 82 D N 0.698 121.100 120.400 0.003 0.000 2.123 82 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 82 D C 1.813 178.100 176.300 -0.021 0.000 0.976 82 D CA 0.932 54.928 54.000 -0.007 0.000 0.831 82 D CB 0.028 40.821 40.800 -0.013 0.000 0.974 82 D HN 0.027 nan 8.370 nan 0.000 0.469 83 K N 0.608 120.999 120.400 -0.014 0.000 2.032 83 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 83 K C 2.329 178.925 176.600 -0.007 0.000 1.048 83 K CA 0.481 56.755 56.287 -0.021 0.000 0.927 83 K CB -1.023 31.477 32.500 -0.001 0.000 0.712 83 K HN 0.225 nan 8.250 nan 0.000 0.441 84 C N 0.997 120.314 119.300 0.028 0.000 2.432 84 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 84 C C 2.877 177.868 174.990 0.001 0.000 1.249 84 C CA 1.183 60.224 59.018 0.038 0.000 1.725 84 C CB -0.961 26.822 27.740 0.072 0.000 2.028 84 C HN 0.539 nan 8.230 nan 0.000 0.477 85 A N 0.287 123.099 122.820 -0.013 0.000 1.902 85 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 85 A C 2.381 179.912 177.584 -0.090 0.000 1.181 85 A CA 1.743 53.754 52.037 -0.044 0.000 0.623 85 A CB -0.825 18.158 19.000 -0.028 0.000 0.818 85 A HN 0.735 nan 8.150 nan 0.000 0.443 86 R N -0.224 120.190 120.500 -0.144 0.000 2.094 86 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 86 R C 1.556 177.522 176.300 -0.556 0.000 1.137 86 R CA 2.250 58.145 56.100 -0.342 0.000 0.943 86 R CB -0.485 29.613 30.300 -0.337 0.000 0.850 86 R HN 0.491 nan 8.270 nan 0.000 0.433 87 D N 0.295 120.534 120.400 -0.268 0.000 2.084 87 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 87 D C 1.960 178.389 176.300 0.214 0.000 0.990 87 D CA 1.431 55.417 54.000 -0.023 0.000 0.826 87 D CB -0.293 40.698 40.800 0.318 0.000 0.971 87 D HN 0.325 nan 8.370 nan 0.000 0.453 88 I N 0.991 121.679 120.570 0.196 0.000 2.208 88 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 88 I C 2.558 178.781 176.117 0.177 0.000 1.097 88 I CA 1.423 62.851 61.300 0.213 0.000 1.363 88 I CB -0.723 37.315 38.000 0.064 0.000 1.051 88 I HN 0.042 nan 8.210 nan 0.000 0.413 89 G N 0.520 109.350 108.800 0.049 0.000 2.529 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 89 G C 1.469 176.458 174.900 0.148 0.000 1.177 89 G CA 0.919 46.046 45.100 0.046 0.000 0.773 89 G HN 0.217 nan 8.290 nan 0.000 0.573 90 Y N 0.116 120.439 120.300 0.038 0.000 2.081 90 Y HA -0.135 4.415 4.550 -0.000 0.000 0.280 90 Y C 2.698 178.552 175.900 -0.077 0.000 1.163 90 Y CA 0.608 58.677 58.100 -0.052 0.000 1.135 90 Y CB -1.435 36.974 38.460 -0.085 0.000 0.970 90 Y HN 0.295 nan 8.280 nan 0.000 0.498 91 Y N -0.792 119.603 120.300 0.159 0.000 2.081 91 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 91 Y C 2.566 178.499 175.900 0.055 0.000 1.163 91 Y CA 1.623 59.781 58.100 0.096 0.000 1.135 91 Y CB -0.987 37.543 38.460 0.115 0.000 0.970 91 Y HN 0.087 nan 8.280 nan 0.000 0.498 92 L N 0.413 121.768 121.223 0.220 0.000 2.042 92 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 92 L C 2.517 179.384 176.870 -0.006 0.000 1.076 92 L CA 1.819 56.729 54.840 0.115 0.000 0.749 92 L CB -0.669 41.452 42.059 0.102 0.000 0.893 92 L HN 0.126 nan 8.230 nan 0.000 0.432 93 R N -1.372 119.081 120.500 -0.078 0.000 2.073 93 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 93 R C 2.176 178.130 176.300 -0.577 0.000 1.134 93 R CA 1.852 57.761 56.100 -0.318 0.000 0.952 93 R CB -0.160 29.955 30.300 -0.307 0.000 0.850 93 R HN 0.272 nan 8.270 nan 0.000 0.433 94 M N 0.158 119.540 119.600 -0.364 0.000 2.108 94 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 94 M C 2.304 178.527 176.300 -0.128 0.000 1.066 94 M CA 1.343 56.511 55.300 -0.221 0.000 1.107 94 M CB -0.794 31.755 32.600 -0.086 0.000 1.356 94 M HN 0.100 nan 8.290 nan 0.000 0.406 95 V N 0.687 120.568 119.914 -0.056 0.000 2.490 95 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 95 V C 2.707 178.769 176.094 -0.053 0.000 1.061 95 V CA 2.150 64.439 62.300 -0.018 0.000 1.064 95 V CB -1.619 30.267 31.823 0.105 0.000 0.670 95 V HN 0.650 nan 8.190 nan 0.000 0.461 96 T N -2.254 112.260 114.554 -0.066 0.000 2.737 96 T HA -0.229 4.121 4.350 -0.000 0.000 0.265 96 T C 1.905 176.647 174.700 0.069 0.000 1.038 96 T CA 1.458 63.553 62.100 -0.008 0.000 1.144 96 T CB -0.565 68.299 68.868 -0.005 0.000 0.866 96 T HN 0.343 nan 8.240 nan 0.000 0.434 97 Y N 1.508 121.774 120.300 -0.056 0.000 2.102 97 Y HA -0.130 4.420 4.550 -0.000 0.000 0.280 97 Y C 3.286 179.087 175.900 -0.165 0.000 1.178 97 Y CA -0.145 57.914 58.100 -0.070 0.000 1.146 97 Y CB -1.611 36.835 38.460 -0.023 0.000 0.968 97 Y HN 0.364 nan 8.280 nan 0.000 0.504 98 C N -0.274 118.933 119.300 -0.154 0.000 2.413 98 C HA -0.188 4.271 4.460 -0.000 0.000 0.276 98 C C 2.944 177.658 174.990 -0.459 0.000 1.248 98 C CA 0.751 59.426 59.018 -0.573 0.000 1.742 98 C CB -1.556 25.378 27.740 -1.344 0.000 2.017 98 C HN 0.483 nan 8.230 nan 0.000 0.481 99 L N 0.348 121.440 121.223 -0.219 0.000 2.046 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 99 L C 2.572 179.467 176.870 0.042 0.000 1.077 99 L CA 1.320 56.196 54.840 0.061 0.000 0.747 99 L CB -0.531 41.591 42.059 0.105 0.000 0.896 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 I N -0.023 120.563 120.570 0.027 0.000 2.163 100 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 100 I C 2.741 178.861 176.117 0.005 0.000 1.081 100 I CA 1.559 62.879 61.300 0.035 0.000 1.353 100 I CB -1.092 36.939 38.000 0.052 0.000 1.054 100 I HN 0.202 nan 8.210 nan 0.000 0.407 101 A N 0.236 123.037 122.820 -0.031 0.000 2.067 101 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 101 A C 1.911 179.463 177.584 -0.053 0.000 1.158 101 A CA 1.288 53.291 52.037 -0.058 0.000 0.661 101 A CB -0.780 18.166 19.000 -0.089 0.000 0.801 101 A HN 0.654 nan 8.150 nan 0.000 0.452 102 G N -2.571 106.217 108.800 -0.020 0.000 2.149 102 G HA2 0.275 4.235 3.960 -0.000 0.000 0.235 102 G HA3 0.275 4.235 3.960 -0.000 0.000 0.235 102 G C 0.560 175.494 174.900 0.056 0.000 1.018 102 G CA 0.415 45.538 45.100 0.038 0.000 0.728 102 G HN 1.912 nan 8.290 nan 0.000 0.508 103 G N -2.405 106.402 108.800 0.012 0.000 2.506 103 G HA2 0.690 4.650 3.960 -0.000 0.000 0.292 103 G HA3 0.690 4.650 3.960 -0.000 0.000 0.292 103 G C 0.595 175.409 174.900 -0.144 0.000 1.425 103 G CA 0.786 45.887 45.100 0.003 0.000 0.788 103 G HN 1.267 nan 8.290 nan 0.000 0.490 104 T N -1.798 112.659 114.554 -0.162 0.000 3.160 104 T HA 0.168 4.517 4.350 -0.000 0.000 0.257 104 T C 2.342 176.905 174.700 -0.227 0.000 1.147 104 T CA 1.617 63.527 62.100 -0.316 0.000 1.064 104 T CB -0.053 68.421 68.868 -0.656 0.000 0.949 104 T HN 1.186 nan 8.240 nan 0.000 0.526 105 G N 3.035 111.722 108.800 -0.188 0.000 2.631 105 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 105 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 105 G C -0.560 174.194 174.900 -0.244 0.000 1.214 105 G CA 1.058 46.050 45.100 -0.180 0.000 0.785 105 G HN 0.468 nan 8.290 nan 0.000 0.596 106 P HA -0.087 nan 4.420 nan 0.000 0.215 106 P C 2.074 179.233 177.300 -0.235 0.000 1.153 106 P CA 1.208 64.116 63.100 -0.320 0.000 0.853 106 P CB -0.134 31.554 31.700 -0.021 0.000 0.788 107 M N -0.818 118.721 119.600 -0.103 0.000 2.175 107 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 107 M C 1.257 177.542 176.300 -0.026 0.000 1.063 107 M CA 1.778 57.062 55.300 -0.028 0.000 1.119 107 M CB -0.420 32.203 32.600 0.039 0.000 1.377 107 M HN -0.166 nan 8.290 nan 0.000 0.415 108 D N 0.209 120.589 120.400 -0.033 0.000 2.104 108 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 108 D C 1.746 177.996 176.300 -0.084 0.000 0.994 108 D CA 1.597 55.596 54.000 -0.001 0.000 0.830 108 D CB -0.228 40.571 40.800 -0.001 0.000 0.959 108 D HN 0.553 nan 8.370 nan 0.000 0.452 109 E N -1.131 118.933 120.200 -0.226 0.000 2.122 109 E HA -0.118 4.231 4.350 -0.000 0.000 0.190 109 E C 1.526 178.034 176.600 -0.153 0.000 0.977 109 E CA 0.535 56.776 56.400 -0.265 0.000 0.820 109 E CB 0.139 29.557 29.700 -0.470 0.000 0.770 109 E HN 0.237 nan 8.360 nan 0.000 0.462 110 Y N -0.563 119.711 120.300 -0.044 0.000 2.436 110 Y HA 0.162 4.712 4.550 -0.000 0.000 0.288 110 Y C 1.789 177.622 175.900 -0.111 0.000 1.112 110 Y CA 0.324 58.380 58.100 -0.073 0.000 1.220 110 Y CB 0.016 38.442 38.460 -0.056 0.000 1.073 110 Y HN 0.098 nan 8.280 nan 0.000 0.552 111 L N -1.871 119.357 121.223 0.009 0.000 2.588 111 L HA 0.124 4.463 4.340 -0.000 0.000 0.194 111 L C 1.795 178.613 176.870 -0.086 0.000 1.070 111 L CA 0.361 55.142 54.840 -0.100 0.000 0.852 111 L CB -0.075 41.844 42.059 -0.233 0.000 1.199 111 L HN -0.138 nan 8.230 nan 0.000 0.486 112 I N 1.600 122.143 120.570 -0.044 0.000 2.163 112 I HA -0.094 4.076 4.170 -0.000 0.000 0.240 112 I C 1.506 177.611 176.117 -0.019 0.000 1.081 112 I CA 0.951 62.239 61.300 -0.020 0.000 1.353 112 I CB -1.451 36.564 38.000 0.024 0.000 1.054 112 I HN 0.243 nan 8.210 nan 0.000 0.407 113 A N 1.002 123.814 122.820 -0.014 0.000 2.526 113 A HA 0.352 4.672 4.320 -0.000 0.000 0.267 113 A C 1.409 178.989 177.584 -0.008 0.000 1.095 113 A CA 0.895 52.926 52.037 -0.010 0.000 0.775 113 A CB -0.847 18.146 19.000 -0.011 0.000 1.036 113 A HN 0.830 nan 8.150 nan 0.000 0.510 114 G N 2.103 110.900 108.800 -0.005 0.000 2.194 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 114 G C 0.866 175.769 174.900 0.005 0.000 0.987 114 G CA 0.467 45.569 45.100 0.004 0.000 0.635 114 G HN 0.970 nan 8.290 nan 0.000 0.520 115 I N 1.988 122.552 120.570 -0.010 0.000 2.194 115 I HA -0.062 4.108 4.170 -0.000 0.000 0.246 115 I C 2.252 178.370 176.117 0.000 0.000 1.093 115 I CA 2.550 63.841 61.300 -0.015 0.000 1.355 115 I CB -0.234 37.748 38.000 -0.031 0.000 1.046 115 I HN 0.263 nan 8.210 nan 0.000 0.413 116 D N 0.249 120.647 120.400 -0.003 0.000 2.133 116 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 116 D C 2.142 178.448 176.300 0.011 0.000 0.997 116 D CA 1.502 55.501 54.000 -0.002 0.000 0.840 116 D CB -0.217 40.578 40.800 -0.009 0.000 0.947 116 D HN 0.447 nan 8.370 nan 0.000 0.452 117 E N 0.018 120.230 120.200 0.020 0.000 2.072 117 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 117 E C 2.297 178.940 176.600 0.071 0.000 0.985 117 E CA 0.295 56.714 56.400 0.031 0.000 0.801 117 E CB -0.090 29.628 29.700 0.029 0.000 0.750 117 E HN 0.289 nan 8.360 nan 0.000 0.452 118 I N 1.285 121.916 120.570 0.102 0.000 2.099 118 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 118 I C 1.845 178.089 176.117 0.212 0.000 1.066 118 I CA 1.064 62.485 61.300 0.202 0.000 1.324 118 I CB -0.336 37.740 38.000 0.127 0.000 1.037 118 I HN 0.127 nan 8.210 nan 0.000 0.401 119 N N 0.453 119.216 118.700 0.104 0.000 2.104 119 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 119 N C 1.899 177.431 175.510 0.037 0.000 1.024 119 N CA 1.080 54.173 53.050 0.072 0.000 0.853 119 N CB -0.496 38.000 38.487 0.015 0.000 1.008 119 N HN 0.315 nan 8.380 nan 0.000 0.424 120 R N 0.690 121.200 120.500 0.017 0.000 2.070 120 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 120 R C 1.796 178.082 176.300 -0.024 0.000 1.138 120 R CA 1.647 57.739 56.100 -0.013 0.000 0.936 120 R CB -0.624 29.666 30.300 -0.017 0.000 0.839 120 R HN 0.149 nan 8.270 nan 0.000 0.429 121 T N 0.453 114.994 114.554 -0.022 0.000 2.665 121 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 121 T C 1.258 175.780 174.700 -0.297 0.000 1.035 121 T CA 1.726 63.731 62.100 -0.159 0.000 1.151 121 T CB -0.242 68.513 68.868 -0.188 0.000 0.862 121 T HN 0.214 nan 8.240 nan 0.000 0.438 122 F N 0.756 120.702 119.950 -0.006 0.000 2.765 122 F HA 0.292 4.818 4.527 -0.000 0.000 0.302 122 F C 1.042 176.829 175.800 -0.023 0.000 1.111 122 F CA -0.174 57.826 58.000 -0.000 0.000 1.359 122 F CB -0.232 38.783 39.000 0.025 0.000 1.097 122 F HN 0.117 nan 8.300 nan 0.000 0.577 123 E N 0.943 121.179 120.200 0.060 0.000 2.389 123 E HA -0.220 4.130 4.350 -0.000 0.000 0.243 123 E C -0.654 175.903 176.600 -0.073 0.000 1.154 123 E CA -0.050 56.337 56.400 -0.020 0.000 0.723 123 E CB -1.453 28.228 29.700 -0.031 0.000 1.261 123 E HN 0.349 nan 8.360 nan 0.000 0.390 124 L N 0.395 121.587 121.223 -0.051 0.000 2.334 124 L HA 0.368 4.708 4.340 -0.000 0.000 0.277 124 L C 0.702 177.256 176.870 -0.527 0.000 1.075 124 L CA -0.472 54.256 54.840 -0.187 0.000 0.804 124 L CB 1.655 43.815 42.059 0.170 0.000 1.174 124 L HN 0.013 nan 8.230 nan 0.000 0.438 125 S N 2.604 117.475 115.700 -1.382 0.000 2.457 125 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 125 S C -1.805 172.388 174.600 -0.679 0.000 1.163 125 S CA -1.429 56.083 58.200 -1.147 0.000 1.078 125 S CB 1.453 63.659 63.200 -1.658 0.000 0.987 125 S HN 0.362 nan 8.310 nan 0.000 0.482 126 P HA -0.071 nan 4.420 nan 0.000 0.218 126 P C 1.479 178.766 177.300 -0.022 0.000 1.148 126 P CA 1.015 64.104 63.100 -0.018 0.000 0.822 126 P CB 0.029 31.710 31.700 -0.032 0.000 0.784 127 S N -1.460 114.145 115.700 -0.157 0.000 2.380 127 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 127 S C 1.552 176.195 174.600 0.071 0.000 1.043 127 S CA 1.264 59.449 58.200 -0.026 0.000 1.038 127 S CB -0.995 62.158 63.200 -0.078 0.000 0.872 127 S HN 0.239 nan 8.310 nan 0.000 0.456 128 W N 0.662 121.779 121.300 -0.305 0.000 2.355 128 W HA 0.001 4.661 4.660 0.000 0.000 0.309 128 W C 2.101 178.476 176.519 -0.241 0.000 1.206 128 W CA 0.157 57.275 57.345 -0.377 0.000 1.284 128 W CB -1.739 27.373 29.460 -0.581 0.000 1.145 128 W HN 0.394 nan 8.180 nan 0.000 0.502 129 Y N 0.181 120.546 120.300 0.109 0.000 2.224 129 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 129 Y C 2.523 178.367 175.900 -0.094 0.000 1.146 129 Y CA 1.325 59.376 58.100 -0.081 0.000 1.182 129 Y CB -1.286 37.044 38.460 -0.216 0.000 0.983 129 Y HN -0.164 nan 8.280 nan 0.000 0.524 130 I N -0.124 120.523 120.570 0.127 0.000 2.151 130 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 130 I C 2.495 178.682 176.117 0.116 0.000 1.080 130 I CA 1.783 63.142 61.300 0.099 0.000 1.339 130 I CB -0.316 37.753 38.000 0.114 0.000 1.039 130 I HN 0.178 nan 8.210 nan 0.000 0.409 131 E N 1.258 121.567 120.200 0.181 0.000 2.070 131 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 131 E C 2.113 178.773 176.600 0.100 0.000 1.004 131 E CA 1.887 58.384 56.400 0.161 0.000 0.805 131 E CB -0.295 29.555 29.700 0.250 0.000 0.744 131 E HN 0.440 nan 8.360 nan 0.000 0.451 132 A N 0.410 123.258 122.820 0.047 0.000 1.892 132 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 132 A C 2.366 180.001 177.584 0.086 0.000 1.188 132 A CA 1.948 53.992 52.037 0.011 0.000 0.631 132 A CB -0.962 18.010 19.000 -0.047 0.000 0.822 132 A HN 0.350 nan 8.150 nan 0.000 0.447 133 L N -1.180 120.073 121.223 0.050 0.000 2.083 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 133 L C 2.574 179.510 176.870 0.109 0.000 1.083 133 L CA 1.781 56.668 54.840 0.078 0.000 0.752 133 L CB -0.462 41.620 42.059 0.039 0.000 0.899 133 L HN 0.325 nan 8.230 nan 0.000 0.433 134 K N -0.789 119.672 120.400 0.101 0.000 2.097 134 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 134 K C 2.147 178.795 176.600 0.080 0.000 1.050 134 K CA 1.509 57.845 56.287 0.082 0.000 0.938 134 K CB -0.288 32.257 32.500 0.074 0.000 0.718 134 K HN 0.156 nan 8.250 nan 0.000 0.442 135 Y N 1.669 121.965 120.300 -0.006 0.000 2.097 135 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 135 Y C 1.827 177.718 175.900 -0.015 0.000 1.152 135 Y CA 1.526 59.612 58.100 -0.023 0.000 1.136 135 Y CB -0.156 38.282 38.460 -0.036 0.000 0.975 135 Y HN -0.051 nan 8.280 nan 0.000 0.498 136 I N 0.243 120.926 120.570 0.187 0.000 2.151 136 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 136 I C 2.398 178.529 176.117 0.022 0.000 1.080 136 I CA 1.795 63.176 61.300 0.134 0.000 1.339 136 I CB -0.480 37.648 38.000 0.212 0.000 1.039 136 I HN 0.234 nan 8.210 nan 0.000 0.409 137 K N 0.843 121.268 120.400 0.042 0.000 2.020 137 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 137 K C 2.209 178.597 176.600 -0.354 0.000 1.050 137 K CA 1.793 58.074 56.287 -0.010 0.000 0.929 137 K CB -0.346 32.177 32.500 0.038 0.000 0.714 137 K HN 0.334 nan 8.250 nan 0.000 0.443 138 A N 1.234 123.876 122.820 -0.296 0.000 2.070 138 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 138 A C 1.405 178.716 177.584 -0.455 0.000 1.159 138 A CA 1.441 53.273 52.037 -0.342 0.000 0.656 138 A CB -0.144 18.689 19.000 -0.279 0.000 0.800 138 A HN 0.302 nan 8.150 nan 0.000 0.453 139 N N -1.473 116.900 118.700 -0.546 0.000 2.159 139 N HA 0.021 4.761 4.740 -0.000 0.000 0.217 139 N C 0.913 176.272 175.510 -0.252 0.000 1.223 139 N CA 0.700 53.478 53.050 -0.453 0.000 0.896 139 N CB 0.082 38.158 38.487 -0.684 0.000 1.064 139 N HN 0.838 nan 8.380 nan 0.000 0.518 140 H N -0.083 118.936 119.070 -0.085 0.000 2.457 140 H HA 0.176 4.732 4.556 -0.000 0.000 0.294 140 H C 1.518 176.836 175.328 -0.017 0.000 1.064 140 H CA 1.207 57.241 56.048 -0.023 0.000 1.330 140 H CB -0.549 29.217 29.762 0.007 0.000 1.395 140 H HN 0.103 nan 8.280 nan 0.000 0.541 141 G N 0.261 109.075 108.800 0.022 0.000 2.155 141 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 141 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 141 G C 0.096 175.103 174.900 0.178 0.000 0.983 141 G CA 0.407 45.545 45.100 0.063 0.000 0.676 141 G HN 0.475 nan 8.290 nan 0.000 0.528 142 L N 0.695 122.163 121.223 0.408 0.000 2.464 142 L HA 0.583 4.922 4.340 -0.000 0.000 0.264 142 L C 1.118 178.074 176.870 0.144 0.000 1.199 142 L CA 0.328 55.278 54.840 0.184 0.000 0.818 142 L CB 1.122 43.188 42.059 0.011 0.000 1.102 142 L HN 0.495 nan 8.230 nan 0.000 0.473 143 S N -0.327 115.417 115.700 0.072 0.000 2.697 143 S HA 0.882 5.352 4.470 -0.000 0.000 0.289 143 S C 0.028 174.647 174.600 0.032 0.000 1.149 143 S CA -0.220 58.012 58.200 0.054 0.000 0.850 143 S CB 1.615 64.838 63.200 0.038 0.000 1.151 143 S HN 1.207 nan 8.310 nan 0.000 0.491 144 G N 1.433 110.248 108.800 0.024 0.000 2.564 144 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 144 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 144 G C 0.097 175.002 174.900 0.008 0.000 1.242 144 G CA 0.737 45.846 45.100 0.014 0.000 0.951 144 G HN 0.781 nan 8.290 nan 0.000 0.564 145 D N 0.592 120.994 120.400 0.004 0.000 2.219 145 D HA 0.140 4.779 4.640 -0.000 0.000 0.205 145 D C 2.733 179.026 176.300 -0.011 0.000 0.970 145 D CA 1.889 55.886 54.000 -0.004 0.000 0.851 145 D CB -0.669 40.132 40.800 0.001 0.000 0.943 145 D HN 0.783 nan 8.370 nan 0.000 0.488 146 A N 1.065 123.882 122.820 -0.005 0.000 1.902 146 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 146 A C 2.322 179.873 177.584 -0.054 0.000 1.181 146 A CA 2.166 54.192 52.037 -0.018 0.000 0.623 146 A CB -0.679 18.315 19.000 -0.010 0.000 0.818 146 A HN 0.238 nan 8.150 nan 0.000 0.443 147 A N -0.516 122.284 122.820 -0.034 0.000 1.877 147 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 147 A C 2.234 179.799 177.584 -0.032 0.000 1.186 147 A CA 1.837 53.856 52.037 -0.031 0.000 0.620 147 A CB -1.013 18.038 19.000 0.084 0.000 0.822 147 A HN 0.440 nan 8.150 nan 0.000 0.443 148 V N 0.031 119.931 119.914 -0.023 0.000 2.295 148 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 148 V C 2.504 178.542 176.094 -0.093 0.000 1.049 148 V CA 2.289 64.566 62.300 -0.037 0.000 1.024 148 V CB -0.823 30.981 31.823 -0.032 0.000 0.648 148 V HN 0.697 nan 8.190 nan 0.000 0.447 149 E N 0.138 120.272 120.200 -0.110 0.000 2.051 149 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 149 E C 2.314 178.764 176.600 -0.251 0.000 0.991 149 E CA 1.341 57.617 56.400 -0.206 0.000 0.799 149 E CB -0.193 29.450 29.700 -0.095 0.000 0.748 149 E HN 0.558 nan 8.360 nan 0.000 0.449 150 A N 1.493 124.257 122.820 -0.094 0.000 1.877 150 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 150 A C 1.894 179.472 177.584 -0.009 0.000 1.186 150 A CA 1.706 53.736 52.037 -0.013 0.000 0.620 150 A CB -0.676 18.229 19.000 -0.158 0.000 0.822 150 A HN 0.246 nan 8.150 nan 0.000 0.443 151 N N 0.523 119.203 118.700 -0.032 0.000 2.149 151 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 151 N C 2.081 177.590 175.510 -0.002 0.000 1.019 151 N CA 1.776 54.850 53.050 0.040 0.000 0.857 151 N CB -0.546 37.978 38.487 0.062 0.000 0.997 151 N HN 0.672 nan 8.380 nan 0.000 0.426 152 S N 0.148 115.764 115.700 -0.139 0.000 2.359 152 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 152 S C 1.899 176.435 174.600 -0.106 0.000 1.035 152 S CA 0.925 59.008 58.200 -0.196 0.000 1.018 152 S CB -0.666 62.307 63.200 -0.379 0.000 0.876 152 S HN 0.303 nan 8.310 nan 0.000 0.448 153 Y N 2.054 122.394 120.300 0.067 0.000 2.200 153 Y HA 0.153 4.703 4.550 -0.000 0.000 0.290 153 Y C 2.418 178.433 175.900 0.191 0.000 1.137 153 Y CA 0.491 58.654 58.100 0.105 0.000 1.163 153 Y CB -0.998 37.492 38.460 0.049 0.000 0.988 153 Y HN 0.203 nan 8.280 nan 0.000 0.518 154 L N -0.285 121.108 121.223 0.283 0.000 2.012 154 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 154 L C 2.010 179.001 176.870 0.202 0.000 1.073 154 L CA 1.627 56.607 54.840 0.234 0.000 0.748 154 L CB -0.570 41.602 42.059 0.190 0.000 0.891 154 L HN 0.136 nan 8.230 nan 0.000 0.431 155 D N -1.212 119.288 120.400 0.167 0.000 2.178 155 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 155 D C 1.915 178.312 176.300 0.163 0.000 0.974 155 D CA 1.072 55.151 54.000 0.133 0.000 0.841 155 D CB -0.127 40.729 40.800 0.094 0.000 0.953 155 D HN 0.326 nan 8.370 nan 0.000 0.478 156 Y N 1.851 122.206 120.300 0.092 0.000 2.114 156 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 156 Y C 2.319 178.290 175.900 0.119 0.000 1.143 156 Y CA 1.903 60.064 58.100 0.103 0.000 1.135 156 Y CB -0.450 38.096 38.460 0.143 0.000 0.980 156 Y HN -0.048 nan 8.280 nan 0.000 0.499 157 A N 0.615 123.592 122.820 0.260 0.000 1.873 157 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 157 A C 2.308 179.937 177.584 0.074 0.000 1.193 157 A CA 2.405 54.556 52.037 0.190 0.000 0.629 157 A CB -1.335 17.870 19.000 0.342 0.000 0.826 157 A HN 0.603 nan 8.150 nan 0.000 0.447 158 I N -0.131 120.487 120.570 0.079 0.000 2.127 158 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 158 I C 2.331 178.452 176.117 0.005 0.000 1.075 158 I CA 1.436 62.764 61.300 0.046 0.000 1.334 158 I CB -0.522 37.514 38.000 0.060 0.000 1.040 158 I HN 0.345 nan 8.210 nan 0.000 0.405 159 N N 1.001 119.689 118.700 -0.021 0.000 2.094 159 N HA -0.198 4.541 4.740 -0.000 0.000 0.191 159 N C 1.860 177.308 175.510 -0.103 0.000 1.023 159 N CA 1.791 54.806 53.050 -0.058 0.000 0.857 159 N CB -0.316 38.127 38.487 -0.073 0.000 1.013 159 N HN 0.403 nan 8.380 nan 0.000 0.426 160 A N 0.482 123.196 122.820 -0.176 0.000 2.019 160 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 160 A C 2.007 179.550 177.584 -0.068 0.000 1.164 160 A CA 0.904 52.841 52.037 -0.166 0.000 0.644 160 A CB -0.337 18.531 19.000 -0.220 0.000 0.805 160 A HN 0.262 nan 8.150 nan 0.000 0.449 161 L N 0.058 121.264 121.223 -0.029 0.000 2.700 161 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 161 L C 0.492 177.360 176.870 -0.004 0.000 1.156 161 L CA 0.162 55.001 54.840 -0.003 0.000 0.946 161 L CB 0.016 42.092 42.059 0.028 0.000 1.216 161 L HN 0.467 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.693 115.700 -0.012 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.206 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517