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 2gwo_1_A DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM ICENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGR 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.303 177.300 0.006 0.000 1.155 25 P CA 0.000 63.102 63.100 0.003 0.000 0.800 25 P CB 0.000 31.702 31.700 0.004 0.000 0.726 26 P HA 0.243 nan 4.420 nan 0.000 0.271 26 P C 0.146 177.453 177.300 0.011 0.000 1.216 26 P CA 0.372 63.478 63.100 0.009 0.000 0.771 26 P CB 1.224 32.930 31.700 0.009 0.000 0.864 27 T N -0.128 114.433 114.554 0.012 0.000 2.849 27 T HA 0.098 4.448 4.350 -0.000 0.000 0.284 27 T C 1.158 175.866 174.700 0.014 0.000 1.004 27 T CA -0.817 61.290 62.100 0.012 0.000 1.021 27 T CB 0.843 69.717 68.868 0.010 0.000 1.013 27 T HN 0.209 nan 8.240 nan 0.000 0.527 28 L N 1.792 123.022 121.223 0.012 0.000 2.017 28 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 28 L C 2.828 179.705 176.870 0.012 0.000 1.073 28 L CA 2.372 57.219 54.840 0.012 0.000 0.745 28 L CB -1.494 40.568 42.059 0.005 0.000 0.894 28 L HN 0.952 nan 8.230 nan 0.000 0.432 29 A N -1.569 121.256 122.820 0.007 0.000 1.908 29 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 29 A C 2.406 180.003 177.584 0.021 0.000 1.181 29 A CA 2.154 54.195 52.037 0.006 0.000 0.627 29 A CB -0.998 18.003 19.000 0.001 0.000 0.818 29 A HN 0.532 nan 8.150 nan 0.000 0.445 30 S N -0.119 115.595 115.700 0.024 0.000 2.348 30 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 30 S C 1.853 176.480 174.600 0.044 0.000 1.033 30 S CA 1.529 59.750 58.200 0.034 0.000 1.010 30 S CB -0.554 62.662 63.200 0.026 0.000 0.891 30 S HN 0.518 nan 8.310 nan 0.000 0.442 31 L N 1.450 122.694 121.223 0.036 0.000 2.043 31 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 31 L C 2.778 179.684 176.870 0.059 0.000 1.075 31 L CA 1.504 56.369 54.840 0.041 0.000 0.752 31 L CB -0.727 41.352 42.059 0.034 0.000 0.891 31 L HN 0.414 nan 8.230 nan 0.000 0.432 32 Q N -0.479 119.355 119.800 0.056 0.000 2.084 32 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 32 Q C 2.369 178.450 176.000 0.134 0.000 0.978 32 Q CA 1.316 57.162 55.803 0.071 0.000 0.844 32 Q CB -0.147 28.608 28.738 0.029 0.000 0.898 32 Q HN 0.475 nan 8.270 nan 0.000 0.426 33 R N 0.401 120.980 120.500 0.133 0.000 2.082 33 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 33 R C 2.386 178.832 176.300 0.243 0.000 1.136 33 R CA 1.358 57.602 56.100 0.241 0.000 0.935 33 R CB -0.666 29.729 30.300 0.160 0.000 0.842 33 R HN 0.168 nan 8.270 nan 0.000 0.430 34 L N 1.472 122.771 121.223 0.127 0.000 2.021 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 34 L C 1.971 178.883 176.870 0.071 0.000 1.074 34 L CA 1.774 56.659 54.840 0.076 0.000 0.760 34 L CB -0.539 41.550 42.059 0.049 0.000 0.889 34 L HN 0.193 nan 8.230 nan 0.000 0.433 35 L N -1.495 119.791 121.223 0.104 0.000 2.017 35 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 35 L C 2.538 179.484 176.870 0.127 0.000 1.073 35 L CA 1.928 56.828 54.840 0.101 0.000 0.745 35 L CB -1.011 41.114 42.059 0.110 0.000 0.894 35 L HN 0.679 nan 8.230 nan 0.000 0.432 36 W N 0.426 121.728 121.300 0.004 0.000 2.409 36 W HA -0.095 4.565 4.660 0.000 0.000 0.299 36 W C 1.927 178.446 176.519 0.001 0.000 1.203 36 W CA 0.910 58.256 57.345 0.002 0.000 1.298 36 W CB -0.994 28.467 29.460 0.001 0.000 1.127 36 W HN -0.091 nan 8.180 nan 0.000 0.528 37 V N 2.899 122.465 119.914 -0.580 0.000 2.278 37 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 37 V C 1.944 177.765 176.094 -0.455 0.000 1.062 37 V CA 2.053 63.945 62.300 -0.679 0.000 1.038 37 V CB -0.832 30.884 31.823 -0.177 0.000 0.646 37 V HN 0.079 nan 8.190 nan 0.000 0.447 38 R N 0.731 121.082 120.500 -0.248 0.000 3.863 38 R HA 0.289 4.629 4.340 -0.000 0.000 0.304 38 R C -0.055 176.154 176.300 -0.150 0.000 1.485 38 R CA 0.000 55.994 56.100 -0.177 0.000 1.355 38 R CB 0.079 30.317 30.300 -0.103 0.000 1.457 38 R HN 0.617 nan 8.270 nan 0.000 0.669 39 Q N 0.267 119.949 119.800 -0.197 0.000 2.230 39 Q HA 0.483 4.823 4.340 -0.000 0.000 0.253 39 Q C -0.234 175.699 176.000 -0.112 0.000 0.919 39 Q CA -0.433 55.294 55.803 -0.126 0.000 0.908 39 Q CB 2.222 30.896 28.738 -0.107 0.000 1.245 39 Q HN 0.287 nan 8.270 nan 0.000 0.437 40 A N 1.133 123.911 122.820 -0.070 0.000 2.287 40 A HA 0.495 4.815 4.320 -0.000 0.000 0.273 40 A C 0.916 178.470 177.584 -0.050 0.000 1.091 40 A CA 0.385 52.386 52.037 -0.060 0.000 0.817 40 A CB 0.410 19.384 19.000 -0.043 0.000 1.069 40 A HN 0.923 nan 8.150 nan 0.000 0.492 41 A N 0.172 122.965 122.820 -0.045 0.000 1.933 41 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 41 A C 1.389 178.957 177.584 -0.026 0.000 1.175 41 A CA 2.164 54.180 52.037 -0.035 0.000 0.628 41 A CB -0.858 18.124 19.000 -0.031 0.000 0.814 41 A HN 1.552 nan 8.150 nan 0.000 0.444 42 T N -4.064 110.474 114.554 -0.027 0.000 2.907 42 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 42 T C -0.954 173.730 174.700 -0.028 0.000 1.066 42 T CA -0.739 61.343 62.100 -0.029 0.000 1.012 42 T CB 1.499 70.345 68.868 -0.036 0.000 1.184 42 T HN 0.454 nan 8.240 nan 0.000 0.522 43 L N 2.095 123.293 121.223 -0.041 0.000 2.372 43 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 43 L C -0.654 176.164 176.870 -0.087 0.000 0.988 43 L CA -0.549 54.269 54.840 -0.037 0.000 0.833 43 L CB 1.428 43.475 42.059 -0.020 0.000 1.236 43 L HN 0.695 nan 8.230 nan 0.000 0.410 44 N N 2.400 121.068 118.700 -0.053 0.000 2.347 44 N HA 0.135 4.875 4.740 -0.000 0.000 0.253 44 N C 0.496 175.965 175.510 -0.068 0.000 1.274 44 N CA -0.204 52.793 53.050 -0.087 0.000 0.941 44 N CB 0.447 38.946 38.487 0.020 0.000 1.200 44 N HN 0.705 nan 8.380 nan 0.000 0.514 45 H N -0.462 118.659 119.070 0.085 0.000 2.470 45 H HA 0.289 4.845 4.556 -0.000 0.000 0.289 45 H C 0.228 175.639 175.328 0.138 0.000 1.033 45 H CA 0.594 56.715 56.048 0.122 0.000 1.331 45 H CB 0.542 30.422 29.762 0.197 0.000 1.414 45 H HN 0.362 nan 8.280 nan 0.000 0.545 46 I N 0.305 121.022 120.570 0.245 0.000 2.787 46 I HA 0.190 4.360 4.170 -0.000 0.000 0.294 46 I C -1.924 174.331 176.117 0.231 0.000 1.365 46 I CA -0.765 60.673 61.300 0.232 0.000 1.029 46 I CB 2.301 40.434 38.000 0.222 0.000 1.313 46 I HN -0.075 nan 8.210 nan 0.000 0.431 47 D N 5.533 126.081 120.400 0.247 0.000 2.756 47 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 47 D C -1.497 174.876 176.300 0.123 0.000 1.186 47 D CA -0.394 53.725 54.000 0.199 0.000 0.845 47 D CB 2.601 43.487 40.800 0.144 0.000 1.610 47 D HN 0.523 nan 8.370 nan 0.000 0.465 48 E N 1.175 121.325 120.200 -0.082 0.000 2.105 48 E HA 0.217 4.566 4.350 -0.000 0.000 0.285 48 E C 0.874 177.252 176.600 -0.370 0.000 1.055 48 E CA -0.370 55.693 56.400 -0.563 0.000 0.843 48 E CB 0.857 30.106 29.700 -0.753 0.000 1.067 48 E HN 0.300 nan 8.360 nan 0.000 0.398 49 V N 3.447 123.217 119.914 -0.241 0.000 3.647 49 V HA 0.336 4.455 4.120 -0.000 0.000 0.279 49 V C 0.199 176.270 176.094 -0.037 0.000 1.314 49 V CA -0.398 61.820 62.300 -0.136 0.000 1.125 49 V CB -0.466 31.384 31.823 0.046 0.000 0.907 49 V HN 0.635 nan 8.190 nan 0.000 0.434 50 W N 0.383 121.480 121.300 -0.337 0.000 3.275 50 W HA 0.403 5.063 4.660 0.000 0.000 0.306 50 W C -3.295 173.070 176.519 -0.257 0.000 1.259 50 W CA -1.855 55.360 57.345 -0.217 0.000 1.194 50 W CB 1.702 31.123 29.460 -0.065 0.000 1.375 50 W HN -0.107 nan 8.180 nan 0.000 0.564 51 P HA 0.007 nan 4.420 nan 0.000 0.255 51 P C 0.168 177.293 177.300 -0.293 0.000 1.173 51 P CA 1.868 64.655 63.100 -0.521 0.000 0.780 51 P CB 0.399 31.732 31.700 -0.611 0.000 0.758 52 S N 0.547 116.089 115.700 -0.264 0.000 3.261 52 S HA -0.187 4.283 4.470 -0.000 0.000 0.287 52 S C 0.143 174.739 174.600 -0.007 0.000 1.281 52 S CA 0.532 58.690 58.200 -0.070 0.000 1.053 52 S CB -1.678 61.538 63.200 0.026 0.000 1.251 52 S HN 0.510 nan 8.310 nan 0.000 0.659 53 L N 1.643 122.759 121.223 -0.179 0.000 2.319 53 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 53 L C -0.965 175.794 176.870 -0.184 0.000 1.005 53 L CA -0.591 54.241 54.840 -0.013 0.000 0.828 53 L CB 0.686 42.811 42.059 0.110 0.000 1.227 53 L HN 0.103 nan 8.230 nan 0.000 0.415 54 F N 4.473 124.445 119.950 0.036 0.000 2.492 54 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 54 F C -0.103 175.728 175.800 0.051 0.000 1.079 54 F CA -0.669 57.359 58.000 0.047 0.000 0.967 54 F CB 1.624 40.654 39.000 0.050 0.000 1.169 54 F HN 0.188 nan 8.300 nan 0.000 0.472 55 L N 1.835 123.198 121.223 0.234 0.000 2.333 55 L HA 0.850 5.190 4.340 -0.000 0.000 0.280 55 L C 0.074 177.064 176.870 0.200 0.000 1.004 55 L CA -0.292 54.650 54.840 0.171 0.000 0.820 55 L CB 1.615 43.744 42.059 0.117 0.000 1.247 55 L HN 0.847 nan 8.230 nan 0.000 0.416 56 G N 1.348 110.268 108.800 0.200 0.000 2.687 56 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 56 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 56 G C -1.878 173.151 174.900 0.215 0.000 1.420 56 G CA -0.505 44.719 45.100 0.206 0.000 0.796 56 G HN 0.551 nan 8.290 nan 0.000 0.485 57 D N -1.177 119.345 120.400 0.204 0.000 2.549 57 D HA 0.566 5.206 4.640 -0.000 0.000 0.270 57 D C 1.417 177.769 176.300 0.088 0.000 1.181 57 D CA 0.089 54.204 54.000 0.192 0.000 1.070 57 D CB 1.086 42.022 40.800 0.227 0.000 1.154 57 D HN 0.556 nan 8.370 nan 0.000 0.602 58 A N -1.157 121.711 122.820 0.079 0.000 2.015 58 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 58 A C 1.907 179.437 177.584 -0.090 0.000 1.163 58 A CA 1.074 53.070 52.037 -0.068 0.000 0.646 58 A CB -1.317 17.695 19.000 0.020 0.000 0.806 58 A HN 0.641 nan 8.150 nan 0.000 0.448 59 Y N 0.460 120.693 120.300 -0.112 0.000 2.200 59 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 59 Y C 2.547 178.330 175.900 -0.195 0.000 1.137 59 Y CA 1.364 59.349 58.100 -0.192 0.000 1.163 59 Y CB -0.277 37.966 38.460 -0.361 0.000 0.988 59 Y HN 0.303 nan 8.280 nan 0.000 0.518 60 A N 0.355 123.128 122.820 -0.078 0.000 1.929 60 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 60 A C 2.320 179.815 177.584 -0.149 0.000 1.176 60 A CA 1.422 53.403 52.037 -0.093 0.000 0.628 60 A CB -1.357 17.683 19.000 0.067 0.000 0.816 60 A HN 0.574 nan 8.150 nan 0.000 0.444 61 A N -0.428 122.248 122.820 -0.239 0.000 2.067 61 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 61 A C 2.154 179.683 177.584 -0.091 0.000 1.158 61 A CA 1.337 53.205 52.037 -0.282 0.000 0.661 61 A CB -0.321 18.056 19.000 -1.039 0.000 0.801 61 A HN 0.533 nan 8.150 nan 0.000 0.452 62 R N -0.797 119.586 120.500 -0.195 0.000 2.290 62 R HA 0.035 4.375 4.340 -0.000 0.000 0.197 62 R C -0.218 176.097 176.300 0.026 0.000 0.913 62 R CA 0.267 56.299 56.100 -0.113 0.000 1.040 62 R CB 0.174 30.325 30.300 -0.249 0.000 0.992 62 R HN 0.301 nan 8.270 nan 0.000 0.500 63 D N 1.575 121.888 120.400 -0.144 0.000 2.483 63 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 63 D C 0.428 176.711 176.300 -0.029 0.000 1.173 63 D CA 0.148 54.046 54.000 -0.170 0.000 0.964 63 D CB 0.602 41.195 40.800 -0.345 0.000 1.046 63 D HN -0.052 nan 8.370 nan 0.000 0.517 64 K N 0.908 121.321 120.400 0.023 0.000 2.103 64 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 64 K C 1.913 178.507 176.600 -0.010 0.000 1.048 64 K CA 1.018 57.324 56.287 0.032 0.000 0.930 64 K CB 0.008 32.480 32.500 -0.047 0.000 0.716 64 K HN 0.241 nan 8.250 nan 0.000 0.444 65 S N 1.442 117.121 115.700 -0.034 0.000 2.353 65 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 65 S C 2.045 176.627 174.600 -0.029 0.000 1.035 65 S CA 1.785 59.966 58.200 -0.032 0.000 1.025 65 S CB -0.139 63.043 63.200 -0.031 0.000 0.902 65 S HN 0.289 nan 8.310 nan 0.000 0.440 66 K N -0.175 120.204 120.400 -0.035 0.000 2.044 66 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 66 K C 2.047 178.614 176.600 -0.056 0.000 1.049 66 K CA 1.679 57.946 56.287 -0.034 0.000 0.927 66 K CB -0.347 32.133 32.500 -0.034 0.000 0.713 66 K HN 0.320 nan 8.250 nan 0.000 0.443 67 L N 1.248 122.440 121.223 -0.052 0.000 2.083 67 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 67 L C 2.130 178.956 176.870 -0.074 0.000 1.083 67 L CA 1.517 56.313 54.840 -0.074 0.000 0.752 67 L CB -0.424 41.622 42.059 -0.022 0.000 0.899 67 L HN 0.272 nan 8.230 nan 0.000 0.433 68 I N -1.498 119.047 120.570 -0.043 0.000 2.315 68 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 68 I C 2.416 178.508 176.117 -0.040 0.000 1.117 68 I CA 0.836 62.114 61.300 -0.037 0.000 1.404 68 I CB -0.290 37.694 38.000 -0.026 0.000 1.071 68 I HN 0.357 nan 8.210 nan 0.000 0.419 69 Q N 0.522 120.298 119.800 -0.040 0.000 2.119 69 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 69 Q C 2.102 178.077 176.000 -0.041 0.000 0.972 69 Q CA 1.242 57.027 55.803 -0.029 0.000 0.847 69 Q CB -0.024 28.704 28.738 -0.017 0.000 0.903 69 Q HN 0.531 nan 8.270 nan 0.000 0.433 70 L N -0.629 120.541 121.223 -0.089 0.000 2.591 70 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 70 L C 0.990 177.785 176.870 -0.125 0.000 1.133 70 L CA 0.218 54.974 54.840 -0.140 0.000 0.880 70 L CB -0.049 41.804 42.059 -0.343 0.000 1.033 70 L HN 0.346 nan 8.230 nan 0.000 0.450 71 G N 1.165 109.915 108.800 -0.082 0.000 2.249 71 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 71 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 71 G C 0.070 174.935 174.900 -0.059 0.000 1.036 71 G CA -0.217 44.854 45.100 -0.049 0.000 0.824 71 G HN 0.172 nan 8.290 nan 0.000 0.504 72 I N 1.131 121.631 120.570 -0.116 0.000 2.683 72 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 72 I C 1.862 177.952 176.117 -0.045 0.000 1.175 72 I CA 1.280 62.520 61.300 -0.100 0.000 1.429 72 I CB 1.210 39.119 38.000 -0.153 0.000 1.371 72 I HN 0.377 nan 8.210 nan 0.000 0.569 73 T N 1.225 115.795 114.554 0.026 0.000 2.959 73 T HA 0.280 4.630 4.350 -0.000 0.000 0.254 73 T C 0.288 174.892 174.700 -0.160 0.000 1.003 73 T CA 0.055 62.151 62.100 -0.007 0.000 0.950 73 T CB -0.115 68.823 68.868 0.117 0.000 1.090 73 T HN 0.497 nan 8.240 nan 0.000 0.503 74 H N -0.191 118.878 119.070 -0.003 0.000 2.771 74 H HA 0.728 5.283 4.556 -0.000 0.000 0.361 74 H C -1.486 173.869 175.328 0.045 0.000 1.108 74 H CA -0.664 55.421 56.048 0.062 0.000 1.201 74 H CB 2.300 32.117 29.762 0.092 0.000 1.681 74 H HN 0.042 nan 8.280 nan 0.000 0.534 75 V N 3.830 123.818 119.914 0.124 0.000 2.443 75 V HA 0.280 4.400 4.120 -0.000 0.000 0.293 75 V C -0.665 175.401 176.094 -0.047 0.000 1.021 75 V CA -0.750 61.576 62.300 0.043 0.000 0.848 75 V CB 1.818 33.608 31.823 -0.054 0.000 0.998 75 V HN 0.528 nan 8.190 nan 0.000 0.424 76 V N 4.466 124.319 119.914 -0.102 0.000 2.328 76 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 76 V C 0.062 175.900 176.094 -0.427 0.000 1.021 76 V CA -0.568 61.523 62.300 -0.348 0.000 0.838 76 V CB 1.538 33.136 31.823 -0.374 0.000 0.999 76 V HN 0.855 nan 8.190 nan 0.000 0.447 77 N N 4.347 122.726 118.700 -0.534 0.000 2.462 77 N HA 0.377 5.117 4.740 -0.000 0.000 0.242 77 N C 0.543 175.747 175.510 -0.510 0.000 1.010 77 N CA -0.181 52.475 53.050 -0.656 0.000 0.939 77 N CB 1.779 40.140 38.487 -0.209 0.000 1.127 77 N HN 0.686 nan 8.380 nan 0.000 0.509 78 A N 2.695 125.209 122.820 -0.510 0.000 2.302 78 A HA 0.432 4.752 4.320 -0.000 0.000 0.219 78 A C 0.871 178.289 177.584 -0.276 0.000 1.243 78 A CA 0.323 52.133 52.037 -0.379 0.000 0.856 78 A CB -0.160 18.650 19.000 -0.316 0.000 0.893 78 A HN 0.655 nan 8.150 nan 0.000 0.491 79 A N -0.503 122.183 122.820 -0.222 0.000 2.806 79 A HA 0.688 5.008 4.320 -0.000 0.000 0.266 79 A C 0.695 178.247 177.584 -0.054 0.000 0.926 79 A CA 0.352 52.322 52.037 -0.112 0.000 1.068 79 A CB -0.719 18.263 19.000 -0.031 0.000 1.189 79 A HN 0.869 nan 8.150 nan 0.000 0.481 80 A N -0.043 122.735 122.820 -0.070 0.000 2.366 80 A HA 0.714 5.034 4.320 -0.000 0.000 0.250 80 A C 0.918 178.498 177.584 -0.007 0.000 1.099 80 A CA 0.539 52.580 52.037 0.006 0.000 0.794 80 A CB 0.003 19.023 19.000 0.034 0.000 1.056 80 A HN 2.303 nan 8.150 nan 0.000 0.499 81 G N -0.460 108.337 108.800 -0.005 0.000 2.627 81 G HA2 0.130 4.090 3.960 -0.000 0.000 0.680 81 G HA3 0.130 4.090 3.960 -0.000 0.000 0.680 81 G C 0.068 174.898 174.900 -0.116 0.000 1.341 81 G CA 0.036 45.107 45.100 -0.048 0.000 0.835 81 G HN 1.366 nan 8.290 nan 0.000 0.643 82 K N 0.086 120.321 120.400 -0.274 0.000 2.360 82 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 82 K C 1.338 177.704 176.600 -0.390 0.000 1.046 82 K CA 1.808 57.858 56.287 -0.394 0.000 0.945 82 K CB -0.054 32.097 32.500 -0.581 0.000 0.750 82 K HN 0.410 nan 8.250 nan 0.000 0.464 83 F N 0.938 120.890 119.950 0.002 0.000 2.695 83 F HA 0.208 4.735 4.527 -0.000 0.000 0.303 83 F C 1.553 177.352 175.800 -0.002 0.000 1.091 83 F CA -0.686 57.315 58.000 0.001 0.000 1.300 83 F CB 0.368 39.371 39.000 0.005 0.000 1.071 83 F HN 0.017 nan 8.300 nan 0.000 0.578 84 Q N -0.076 119.789 119.800 0.109 0.000 3.087 84 Q HA 0.308 4.648 4.340 -0.000 0.000 0.202 84 Q C -0.072 175.947 176.000 0.032 0.000 1.163 84 Q CA -0.582 55.261 55.803 0.067 0.000 0.389 84 Q CB 0.640 29.402 28.738 0.041 0.000 5.541 84 Q HN -0.041 nan 8.270 nan 0.000 0.301 85 V N 0.285 120.217 119.914 0.031 0.000 2.313 85 V HA 0.191 4.311 4.120 -0.000 0.000 0.252 85 V C -0.654 175.431 176.094 -0.015 0.000 1.112 85 V CA -0.129 62.180 62.300 0.014 0.000 0.984 85 V CB 0.084 31.961 31.823 0.091 0.000 1.157 85 V HN 0.518 nan 8.190 nan 0.000 0.493 86 D N 4.528 124.887 120.400 -0.068 0.000 2.688 86 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 86 D C 1.432 177.634 176.300 -0.164 0.000 1.116 86 D CA 0.747 54.692 54.000 -0.092 0.000 1.023 86 D CB 0.471 41.210 40.800 -0.101 0.000 1.100 86 D HN 0.833 nan 8.370 nan 0.000 0.487 87 T N -1.280 113.155 114.554 -0.199 0.000 2.896 87 T HA 0.399 4.749 4.350 -0.000 0.000 0.238 87 T C 1.324 175.848 174.700 -0.292 0.000 1.045 87 T CA 0.225 62.077 62.100 -0.414 0.000 1.248 87 T CB -0.790 67.763 68.868 -0.526 0.000 0.955 87 T HN 0.455 nan 8.240 nan 0.000 0.416 88 G N 0.647 109.220 108.800 -0.378 0.000 2.814 88 G HA2 0.193 4.153 3.960 -0.000 0.000 0.677 88 G HA3 0.193 4.153 3.960 -0.000 0.000 0.677 88 G C 0.858 175.246 174.900 -0.853 0.000 1.429 88 G CA -0.119 44.550 45.100 -0.719 0.000 0.868 88 G HN 1.131 nan 8.290 nan 0.000 0.553 89 A N 0.423 122.798 122.820 -0.742 0.000 1.903 89 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 89 A C 2.508 180.030 177.584 -0.104 0.000 1.191 89 A CA 2.630 54.515 52.037 -0.254 0.000 0.638 89 A CB -0.483 18.493 19.000 -0.040 0.000 0.823 89 A HN 0.910 nan 8.150 nan 0.000 0.451 90 K N -1.148 119.181 120.400 -0.119 0.000 2.077 90 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 90 K C 1.714 178.245 176.600 -0.114 0.000 1.051 90 K CA 1.713 57.949 56.287 -0.085 0.000 0.929 90 K CB -0.938 31.518 32.500 -0.073 0.000 0.715 90 K HN 0.565 nan 8.250 nan 0.000 0.451 91 F N 0.943 120.683 119.950 -0.348 0.000 2.192 91 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 91 F C 1.478 176.960 175.800 -0.531 0.000 1.079 91 F CA 1.469 59.170 58.000 -0.498 0.000 1.303 91 F CB -0.177 38.379 39.000 -0.740 0.000 1.024 91 F HN 0.028 nan 8.300 nan 0.000 0.494 92 Y N -0.850 119.417 120.300 -0.054 0.000 2.524 92 Y HA 0.212 4.762 4.550 -0.000 0.000 0.266 92 Y C 2.051 177.891 175.900 -0.101 0.000 1.180 92 Y CA -0.218 57.829 58.100 -0.089 0.000 1.244 92 Y CB -0.516 37.967 38.460 0.038 0.000 1.125 92 Y HN -0.076 nan 8.280 nan 0.000 0.524 93 R N 0.978 121.458 120.500 -0.033 0.000 2.159 93 R HA -0.248 4.092 4.340 -0.000 0.000 0.249 93 R C 2.354 178.638 176.300 -0.027 0.000 1.136 93 R CA 2.233 58.314 56.100 -0.031 0.000 0.951 93 R CB -0.794 29.464 30.300 -0.070 0.000 0.876 93 R HN 0.540 nan 8.270 nan 0.000 0.440 94 G N 0.656 109.420 108.800 -0.060 0.000 2.453 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 94 G C 0.572 175.459 174.900 -0.021 0.000 1.201 94 G CA 0.920 45.991 45.100 -0.048 0.000 0.784 94 G HN 0.270 nan 8.290 nan 0.000 0.545 95 M N 0.657 120.255 119.600 -0.003 0.000 2.250 95 M HA 0.197 4.677 4.480 -0.000 0.000 0.325 95 M C 0.720 177.026 176.300 0.011 0.000 1.084 95 M CA 0.190 55.496 55.300 0.010 0.000 1.161 95 M CB 0.999 33.623 32.600 0.041 0.000 1.481 95 M HN 0.041 nan 8.290 nan 0.000 0.449 96 S N 2.951 118.646 115.700 -0.009 0.000 3.208 96 S HA 0.449 4.919 4.470 -0.000 0.000 0.195 96 S C -0.792 173.780 174.600 -0.047 0.000 1.394 96 S CA -0.843 57.346 58.200 -0.017 0.000 1.127 96 S CB -0.858 62.331 63.200 -0.018 0.000 1.282 96 S HN 0.442 nan 8.310 nan 0.000 0.513 97 L N -0.296 120.894 121.223 -0.054 0.000 2.313 97 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 97 L C -0.301 176.499 176.870 -0.116 0.000 1.010 97 L CA -0.769 53.993 54.840 -0.130 0.000 0.814 97 L CB 0.590 42.552 42.059 -0.162 0.000 1.304 97 L HN -0.084 nan 8.230 nan 0.000 0.441 98 E N 0.606 120.664 120.200 -0.237 0.000 2.197 98 E HA 0.280 4.630 4.350 -0.000 0.000 0.281 98 E C -1.588 175.084 176.600 0.120 0.000 0.995 98 E CA -0.146 56.208 56.400 -0.078 0.000 0.808 98 E CB 1.597 31.165 29.700 -0.220 0.000 1.093 98 E HN 0.668 nan 8.360 nan 0.000 0.394 99 Y N 2.272 122.620 120.300 0.080 0.000 2.377 99 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 99 Y C -1.455 174.532 175.900 0.144 0.000 1.011 99 Y CA -0.961 57.208 58.100 0.115 0.000 1.093 99 Y CB 1.167 39.725 38.460 0.163 0.000 1.201 99 Y HN 0.542 nan 8.280 nan 0.000 0.455 100 Y N 5.696 125.527 120.300 -0.782 0.000 2.373 100 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 100 Y C -0.242 175.132 175.900 -0.876 0.000 1.036 100 Y CA -1.048 56.631 58.100 -0.701 0.000 1.265 100 Y CB 0.741 38.691 38.460 -0.849 0.000 1.108 100 Y HN 0.889 nan 8.280 nan 0.000 0.471 101 G N 6.038 114.637 108.800 -0.336 0.000 2.377 101 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 101 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 101 G C -1.125 173.751 174.900 -0.039 0.000 1.150 101 G CA -0.573 44.400 45.100 -0.213 0.000 0.847 101 G HN 0.645 nan 8.290 nan 0.000 0.501 102 I N 1.250 121.704 120.570 -0.193 0.000 2.468 102 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 102 I C -0.274 175.700 176.117 -0.238 0.000 1.039 102 I CA -0.500 60.623 61.300 -0.294 0.000 1.074 102 I CB 2.533 40.156 38.000 -0.628 0.000 1.228 102 I HN 0.490 nan 8.210 nan 0.000 0.436 103 E N 6.019 126.148 120.200 -0.118 0.000 1.856 103 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 103 E C -0.242 176.263 176.600 -0.159 0.000 1.137 103 E CA -0.299 56.057 56.400 -0.074 0.000 1.007 103 E CB 0.725 30.448 29.700 0.038 0.000 1.117 103 E HN 0.606 nan 8.360 nan 0.000 0.438 104 A N 3.050 125.641 122.820 -0.382 0.000 2.337 104 A HA 0.402 4.722 4.320 -0.000 0.000 0.329 104 A C -0.558 176.558 177.584 -0.780 0.000 1.146 104 A CA -0.931 50.557 52.037 -0.914 0.000 0.800 104 A CB 1.044 19.639 19.000 -0.676 0.000 1.220 104 A HN 0.273 nan 8.150 nan 0.000 0.472 105 D N 0.698 120.402 120.400 -1.160 0.000 2.229 105 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 105 D C -0.902 175.293 176.300 -0.176 0.000 1.027 105 D CA -0.004 53.755 54.000 -0.402 0.000 0.923 105 D CB 1.753 42.471 40.800 -0.137 0.000 1.174 105 D HN 0.511 nan 8.370 nan 0.000 0.443 106 D N 0.889 121.271 120.400 -0.030 0.000 3.139 106 D HA 0.048 4.688 4.640 -0.000 0.000 0.268 106 D C -0.657 175.595 176.300 -0.080 0.000 1.322 106 D CA -0.550 53.462 54.000 0.019 0.000 0.940 106 D CB -0.329 40.494 40.800 0.038 0.000 1.050 106 D HN 0.318 nan 8.370 nan 0.000 0.503 107 N N -0.262 118.410 118.700 -0.046 0.000 2.328 107 N HA 0.322 5.062 4.740 -0.000 0.000 0.299 107 N C -2.202 173.210 175.510 -0.164 0.000 1.179 107 N CA -1.419 51.601 53.050 -0.051 0.000 0.793 107 N CB 2.220 40.766 38.487 0.098 0.000 1.366 107 N HN -0.184 nan 8.380 nan 0.000 0.493 108 P HA -0.043 nan 4.420 nan 0.000 0.231 108 P C 0.259 177.284 177.300 -0.458 0.000 1.158 108 P CA 0.929 63.772 63.100 -0.428 0.000 0.763 108 P CB -0.110 31.301 31.700 -0.481 0.000 0.805 109 F N -2.176 117.799 119.950 0.042 0.000 2.678 109 F HA 0.264 4.791 4.527 -0.000 0.000 0.305 109 F C 1.094 176.970 175.800 0.128 0.000 1.090 109 F CA -0.705 57.339 58.000 0.073 0.000 1.272 109 F CB -0.265 38.762 39.000 0.045 0.000 1.060 109 F HN -0.228 nan 8.300 nan 0.000 0.576 110 F N 1.847 121.929 119.950 0.219 0.000 2.484 110 F HA 0.162 4.689 4.527 -0.000 0.000 0.360 110 F C 0.595 176.551 175.800 0.261 0.000 1.101 110 F CA -0.794 57.354 58.000 0.248 0.000 1.251 110 F CB 0.366 39.539 39.000 0.289 0.000 1.132 110 F HN -0.198 nan 8.300 nan 0.000 0.570 111 D N 6.319 126.266 120.400 -0.754 0.000 2.435 111 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 111 D C 0.621 176.661 176.300 -0.432 0.000 1.215 111 D CA 0.075 53.795 54.000 -0.466 0.000 0.947 111 D CB 0.450 41.003 40.800 -0.411 0.000 1.048 111 D HN 0.640 nan 8.370 nan 0.000 0.512 112 L N 3.352 124.545 121.223 -0.051 0.000 2.307 112 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 112 L C 2.281 178.905 176.870 -0.409 0.000 1.099 112 L CA 1.135 56.011 54.840 0.060 0.000 0.816 112 L CB -0.592 41.388 42.059 -0.131 0.000 0.952 112 L HN 0.412 nan 8.230 nan 0.000 0.455 113 S N -1.581 113.562 115.700 -0.928 0.000 2.423 113 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 113 S C 2.008 176.037 174.600 -0.952 0.000 1.028 113 S CA 1.484 58.580 58.200 -1.840 0.000 1.000 113 S CB -1.422 61.204 63.200 -0.958 0.000 0.797 113 S HN 0.282 nan 8.310 nan 0.000 0.487 114 V N 0.186 119.774 119.914 -0.543 0.000 3.026 114 V HA -0.037 4.083 4.120 -0.000 0.000 0.265 114 V C 1.171 177.001 176.094 -0.440 0.000 1.121 114 V CA 1.325 63.352 62.300 -0.454 0.000 1.142 114 V CB -0.799 30.724 31.823 -0.501 0.000 0.730 114 V HN 0.735 nan 8.190 nan 0.000 0.503 115 Y N -2.389 117.823 120.300 -0.147 0.000 2.467 115 Y HA 0.280 4.830 4.550 -0.000 0.000 0.250 115 Y C 1.785 177.775 175.900 0.151 0.000 1.155 115 Y CA -0.242 57.866 58.100 0.014 0.000 1.249 115 Y CB -0.171 38.296 38.460 0.011 0.000 1.146 115 Y HN 0.202 nan 8.280 nan 0.000 0.524 116 F N -0.673 119.327 119.950 0.083 0.000 2.069 116 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 116 F C 2.156 177.992 175.800 0.060 0.000 1.113 116 F CA 0.833 58.860 58.000 0.045 0.000 1.214 116 F CB -0.298 38.709 39.000 0.011 0.000 0.978 116 F HN 0.153 nan 8.300 nan 0.000 0.474 117 L N 1.170 122.546 121.223 0.255 0.000 2.027 117 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 117 L C -0.604 176.373 176.870 0.178 0.000 1.074 117 L CA 1.785 56.727 54.840 0.170 0.000 0.745 117 L CB -1.830 40.294 42.059 0.109 0.000 0.898 117 L HN -0.169 nan 8.230 nan 0.000 0.433 118 P HA -0.125 nan 4.420 nan 0.000 0.218 118 P C 1.935 179.418 177.300 0.306 0.000 1.149 118 P CA 1.367 64.607 63.100 0.233 0.000 0.817 118 P CB 0.049 31.891 31.700 0.238 0.000 0.785 119 V N 0.608 120.667 119.914 0.242 0.000 2.453 119 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 119 V C 2.800 179.016 176.094 0.203 0.000 1.048 119 V CA 1.929 64.310 62.300 0.136 0.000 1.049 119 V CB -1.563 30.242 31.823 -0.029 0.000 0.672 119 V HN 0.083 nan 8.190 nan 0.000 0.457 120 A N -0.024 122.936 122.820 0.233 0.000 1.933 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 120 A C 2.375 180.149 177.584 0.317 0.000 1.175 120 A CA 1.574 53.816 52.037 0.341 0.000 0.628 120 A CB -0.452 18.700 19.000 0.253 0.000 0.814 120 A HN 0.476 nan 8.150 nan 0.000 0.444 121 R N -2.306 118.340 120.500 0.244 0.000 2.092 121 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 121 R C 2.122 178.545 176.300 0.205 0.000 1.119 121 R CA 1.608 57.829 56.100 0.202 0.000 0.970 121 R CB -0.486 29.919 30.300 0.175 0.000 0.864 121 R HN 0.721 nan 8.270 nan 0.000 0.440 122 Y N 1.436 121.812 120.300 0.126 0.000 2.200 122 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 122 Y C 2.124 178.011 175.900 -0.021 0.000 1.137 122 Y CA 1.337 59.501 58.100 0.106 0.000 1.163 122 Y CB 0.032 38.639 38.460 0.245 0.000 0.988 122 Y HN -0.104 nan 8.280 nan 0.000 0.518 123 I N 0.441 121.047 120.570 0.059 0.000 2.202 123 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 123 I C 2.571 178.554 176.117 -0.224 0.000 1.091 123 I CA 1.522 62.659 61.300 -0.271 0.000 1.368 123 I CB -1.399 36.123 38.000 -0.797 0.000 1.058 123 I HN 0.284 nan 8.210 nan 0.000 0.410 124 R N 1.316 121.865 120.500 0.081 0.000 2.094 124 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 124 R C 2.319 178.637 176.300 0.030 0.000 1.137 124 R CA 2.160 58.388 56.100 0.214 0.000 0.943 124 R CB -0.246 30.213 30.300 0.264 0.000 0.850 124 R HN 0.336 nan 8.270 nan 0.000 0.433 125 A N 0.607 123.403 122.820 -0.040 0.000 1.908 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 125 A C 2.367 179.832 177.584 -0.199 0.000 1.181 125 A CA 1.880 53.859 52.037 -0.096 0.000 0.627 125 A CB -0.717 18.221 19.000 -0.104 0.000 0.818 125 A HN 0.575 nan 8.150 nan 0.000 0.445 126 A N -0.451 122.135 122.820 -0.389 0.000 1.933 126 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 126 A C 1.964 179.379 177.584 -0.282 0.000 1.175 126 A CA 1.377 53.065 52.037 -0.582 0.000 0.628 126 A CB -0.492 17.860 19.000 -1.081 0.000 0.814 126 A HN 0.474 nan 8.150 nan 0.000 0.444 127 L N 0.594 121.718 121.223 -0.165 0.000 2.599 127 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 127 L C 2.069 178.938 176.870 -0.002 0.000 1.141 127 L CA 0.851 55.664 54.840 -0.044 0.000 0.877 127 L CB -0.102 41.983 42.059 0.044 0.000 1.009 127 L HN 0.532 nan 8.230 nan 0.000 0.447 128 S N -1.850 113.838 115.700 -0.019 0.000 2.575 128 S HA 0.131 4.600 4.470 -0.000 0.000 0.215 128 S C 0.468 175.064 174.600 -0.006 0.000 0.966 128 S CA -0.357 57.846 58.200 0.004 0.000 0.911 128 S CB 0.068 63.272 63.200 0.007 0.000 0.780 128 S HN 0.037 nan 8.310 nan 0.000 0.514 129 V N 3.115 123.018 119.914 -0.019 0.000 2.459 129 V HA 0.363 4.482 4.120 -0.000 0.000 0.295 129 V C -1.579 174.516 176.094 0.002 0.000 1.029 129 V CA -1.888 60.408 62.300 -0.006 0.000 0.874 129 V CB 1.766 33.586 31.823 -0.005 0.000 0.985 129 V HN 0.103 nan 8.190 nan 0.000 0.438 130 P HA -0.216 nan 4.420 nan 0.000 0.216 130 P C 1.211 178.521 177.300 0.017 0.000 1.157 130 P CA 1.391 64.496 63.100 0.009 0.000 0.880 130 P CB 0.277 31.982 31.700 0.008 0.000 0.791 131 Q N -0.775 119.040 119.800 0.025 0.000 2.172 131 Q HA 0.088 4.428 4.340 -0.000 0.000 0.200 131 Q C 1.391 177.424 176.000 0.054 0.000 0.964 131 Q CA 0.834 56.659 55.803 0.036 0.000 0.855 131 Q CB -1.275 27.485 28.738 0.037 0.000 0.918 131 Q HN 0.166 nan 8.270 nan 0.000 0.444 132 G N 1.402 110.232 108.800 0.050 0.000 2.113 132 G HA2 0.010 3.970 3.960 -0.000 0.000 0.263 132 G HA3 0.010 3.970 3.960 -0.000 0.000 0.263 132 G C -0.519 174.425 174.900 0.072 0.000 0.954 132 G CA -0.072 45.056 45.100 0.048 0.000 0.996 132 G HN -0.021 nan 8.290 nan 0.000 0.381 133 R N 1.594 122.170 120.500 0.127 0.000 2.507 133 R HA 0.420 4.760 4.340 -0.000 0.000 0.298 133 R C -0.679 175.734 176.300 0.188 0.000 1.087 133 R CA -0.530 55.681 56.100 0.186 0.000 0.917 133 R CB 1.872 32.255 30.300 0.138 0.000 1.173 133 R HN 0.350 nan 8.270 nan 0.000 0.472 134 V N 4.411 124.452 119.914 0.212 0.000 2.472 134 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 134 V C -0.692 175.554 176.094 0.253 0.000 1.037 134 V CA -0.914 61.492 62.300 0.176 0.000 0.908 134 V CB 1.694 33.538 31.823 0.035 0.000 0.985 134 V HN 0.511 nan 8.190 nan 0.000 0.454 135 L N 6.575 127.899 121.223 0.168 0.000 2.325 135 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 135 L C -0.631 176.311 176.870 0.119 0.000 1.004 135 L CA -0.017 54.922 54.840 0.166 0.000 0.823 135 L CB 1.758 43.865 42.059 0.081 0.000 1.236 135 L HN 0.411 nan 8.230 nan 0.000 0.415 136 V N 5.584 125.558 119.914 0.100 0.000 2.347 136 V HA 0.467 4.587 4.120 -0.000 0.000 0.280 136 V C -0.502 175.631 176.094 0.065 0.000 1.021 136 V CA -0.468 61.834 62.300 0.003 0.000 0.847 136 V CB 0.797 32.590 31.823 -0.050 0.000 0.990 136 V HN 0.990 nan 8.190 nan 0.000 0.444 137 H N 2.715 121.780 119.070 -0.008 0.000 2.679 137 H HA 0.820 5.376 4.556 -0.000 0.000 0.367 137 H C -0.336 174.990 175.328 -0.003 0.000 1.162 137 H CA -0.655 55.405 56.048 0.020 0.000 1.181 137 H CB 1.552 31.342 29.762 0.046 0.000 1.693 137 H HN 0.653 nan 8.280 nan 0.000 0.538 138 C N 1.599 120.979 119.300 0.132 0.000 3.156 138 C HA 0.837 5.297 4.460 -0.000 0.000 0.376 138 C C 1.864 176.980 174.990 0.209 0.000 2.688 138 C CA 0.192 59.252 59.018 0.070 0.000 1.735 138 C CB 0.503 28.284 27.740 0.069 0.000 2.823 138 C HN 1.042 nan 8.230 nan 0.000 0.483 139 A N -0.117 122.782 122.820 0.132 0.000 2.030 139 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 139 A C 1.425 179.087 177.584 0.131 0.000 1.164 139 A CA 1.123 53.238 52.037 0.130 0.000 0.697 139 A CB -0.142 18.909 19.000 0.085 0.000 0.827 139 A HN 0.717 nan 8.150 nan 0.000 0.457 140 M N -1.740 117.934 119.600 0.124 0.000 2.268 140 M HA 0.215 4.695 4.480 -0.000 0.000 0.355 140 M C 1.054 177.429 176.300 0.125 0.000 0.938 140 M CA 0.548 55.920 55.300 0.120 0.000 1.025 140 M CB -0.142 32.513 32.600 0.092 0.000 1.773 140 M HN 0.650 nan 8.290 nan 0.000 0.613 141 G N 1.232 110.112 108.800 0.134 0.000 2.356 141 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.296 141 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.296 141 G C 0.613 175.576 174.900 0.105 0.000 1.022 141 G CA 0.647 45.823 45.100 0.126 0.000 0.961 141 G HN 0.378 nan 8.290 nan 0.000 0.510 142 V N -1.415 118.559 119.914 0.099 0.000 3.426 142 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 142 V C 1.745 177.905 176.094 0.110 0.000 1.530 142 V CA 1.642 63.998 62.300 0.094 0.000 1.021 142 V CB 0.963 32.837 31.823 0.083 0.000 0.824 142 V HN 0.545 nan 8.190 nan 0.000 0.432 143 S N -0.325 115.459 115.700 0.139 0.000 3.393 143 S HA 0.163 4.633 4.470 -0.000 0.000 0.209 143 S C 1.854 176.637 174.600 0.305 0.000 0.897 143 S CA 0.297 58.637 58.200 0.233 0.000 0.825 143 S CB 0.143 63.473 63.200 0.216 0.000 0.898 143 S HN 0.319 nan 8.310 nan 0.000 0.615 144 R N 1.374 122.050 120.500 0.294 0.000 2.082 144 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 144 R C 2.747 179.012 176.300 -0.059 0.000 1.136 144 R CA 2.101 58.252 56.100 0.084 0.000 0.935 144 R CB -0.626 29.704 30.300 0.049 0.000 0.842 144 R HN 0.641 nan 8.270 nan 0.000 0.430 145 S N 0.775 116.458 115.700 -0.027 0.000 2.353 145 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 145 S C 2.282 176.862 174.600 -0.034 0.000 1.035 145 S CA 1.168 59.334 58.200 -0.055 0.000 1.025 145 S CB -0.516 62.676 63.200 -0.013 0.000 0.902 145 S HN 0.406 nan 8.310 nan 0.000 0.440 146 A N 1.742 124.570 122.820 0.014 0.000 1.940 146 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 146 A C 2.429 179.996 177.584 -0.028 0.000 1.176 146 A CA 2.167 54.213 52.037 0.015 0.000 0.631 146 A CB -1.729 17.303 19.000 0.054 0.000 0.814 146 A HN 0.592 nan 8.150 nan 0.000 0.446 147 T N 0.484 115.016 114.554 -0.037 0.000 2.788 147 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 147 T C 1.762 176.326 174.700 -0.227 0.000 1.044 147 T CA 1.456 63.486 62.100 -0.116 0.000 1.139 147 T CB -0.363 68.410 68.868 -0.159 0.000 0.867 147 T HN 0.403 nan 8.240 nan 0.000 0.454 148 L N 0.529 121.655 121.223 -0.160 0.000 2.093 148 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 148 L C 2.647 179.447 176.870 -0.117 0.000 1.085 148 L CA 0.803 55.558 54.840 -0.141 0.000 0.755 148 L CB -0.687 41.303 42.059 -0.114 0.000 0.904 148 L HN 0.146 nan 8.230 nan 0.000 0.435 149 V N 0.240 120.103 119.914 -0.084 0.000 2.307 149 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 149 V C 2.437 178.500 176.094 -0.052 0.000 1.045 149 V CA 1.558 63.841 62.300 -0.028 0.000 1.024 149 V CB -0.347 31.464 31.823 -0.021 0.000 0.651 149 V HN 0.333 nan 8.190 nan 0.000 0.449 150 L N 0.143 121.292 121.223 -0.124 0.000 2.042 150 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 150 L C 2.737 179.456 176.870 -0.251 0.000 1.076 150 L CA 1.676 56.413 54.840 -0.171 0.000 0.749 150 L CB -0.852 41.113 42.059 -0.157 0.000 0.893 150 L HN 0.374 nan 8.230 nan 0.000 0.432 151 A N -0.082 122.523 122.820 -0.359 0.000 1.902 151 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 151 A C 2.174 179.621 177.584 -0.228 0.000 1.181 151 A CA 1.617 53.378 52.037 -0.460 0.000 0.623 151 A CB -0.818 17.661 19.000 -0.867 0.000 0.818 151 A HN 0.433 nan 8.150 nan 0.000 0.443 152 F N 0.761 120.558 119.950 -0.255 0.000 2.102 152 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 152 F C 1.840 177.486 175.800 -0.257 0.000 1.105 152 F CA 1.725 59.605 58.000 -0.200 0.000 1.239 152 F CB -0.357 38.537 39.000 -0.177 0.000 0.991 152 F HN 0.141 nan 8.300 nan 0.000 0.474 153 L N -0.333 120.570 121.223 -0.534 0.000 2.046 153 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 153 L C 2.586 179.139 176.870 -0.528 0.000 1.077 153 L CA 1.726 56.135 54.840 -0.718 0.000 0.747 153 L CB -0.715 41.026 42.059 -0.530 0.000 0.896 153 L HN 0.244 nan 8.230 nan 0.000 0.432 154 M N -0.512 118.872 119.600 -0.360 0.000 2.086 154 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 154 M C 2.247 178.402 176.300 -0.242 0.000 1.067 154 M CA 1.906 57.052 55.300 -0.257 0.000 1.116 154 M CB -0.337 32.142 32.600 -0.201 0.000 1.348 154 M HN 0.175 nan 8.290 nan 0.000 0.407 155 I N -0.814 119.601 120.570 -0.258 0.000 2.193 155 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 155 I C 2.132 178.106 176.117 -0.238 0.000 1.084 155 I CA 0.974 62.159 61.300 -0.192 0.000 1.365 155 I CB -0.322 37.610 38.000 -0.113 0.000 1.064 155 I HN 0.363 nan 8.210 nan 0.000 0.410 156 C N -0.192 118.858 119.300 -0.416 0.000 2.634 156 C HA 0.073 4.533 4.460 -0.000 0.000 0.268 156 C C 2.049 176.811 174.990 -0.380 0.000 1.322 156 C CA 0.022 58.806 59.018 -0.390 0.000 1.737 156 C CB -0.771 26.682 27.740 -0.479 0.000 1.976 156 C HN 0.398 nan 8.230 nan 0.000 0.547 157 E N 0.814 120.724 120.200 -0.483 0.000 2.501 157 E HA 0.094 4.444 4.350 -0.000 0.000 0.201 157 E C 0.696 177.170 176.600 -0.209 0.000 1.016 157 E CA -0.092 56.106 56.400 -0.337 0.000 0.920 157 E CB -0.649 28.731 29.700 -0.534 0.000 1.023 157 E HN 0.495 nan 8.360 nan 0.000 0.474 158 N N 0.457 119.043 118.700 -0.190 0.000 2.747 158 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 158 N C -0.647 174.793 175.510 -0.116 0.000 1.107 158 N CA 0.172 53.148 53.050 -0.123 0.000 0.707 158 N CB -0.563 37.878 38.487 -0.075 0.000 1.054 158 N HN 0.201 nan 8.380 nan 0.000 0.555 159 M N 0.763 120.266 119.600 -0.162 0.000 2.409 159 M HA 0.206 4.686 4.480 -0.000 0.000 0.329 159 M C 1.121 177.354 176.300 -0.112 0.000 1.180 159 M CA -0.371 54.849 55.300 -0.134 0.000 1.053 159 M CB 1.425 33.917 32.600 -0.180 0.000 1.586 159 M HN 0.168 nan 8.290 nan 0.000 0.461 160 T N -1.269 113.238 114.554 -0.079 0.000 2.816 160 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 160 T C 1.053 175.710 174.700 -0.070 0.000 0.993 160 T CA -0.884 61.179 62.100 -0.063 0.000 0.994 160 T CB 0.959 69.803 68.868 -0.039 0.000 1.025 160 T HN 0.739 nan 8.240 nan 0.000 0.529 161 L N 0.844 122.033 121.223 -0.057 0.000 2.042 161 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 161 L C 2.644 179.488 176.870 -0.043 0.000 1.076 161 L CA 1.461 56.267 54.840 -0.057 0.000 0.749 161 L CB -0.547 41.491 42.059 -0.035 0.000 0.893 161 L HN 0.669 nan 8.230 nan 0.000 0.432 162 V N 0.263 120.160 119.914 -0.028 0.000 2.255 162 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 162 V C 2.351 178.433 176.094 -0.020 0.000 1.051 162 V CA 2.289 64.579 62.300 -0.016 0.000 1.018 162 V CB -0.600 31.217 31.823 -0.009 0.000 0.641 162 V HN 0.523 nan 8.190 nan 0.000 0.445 163 E N 0.300 120.483 120.200 -0.029 0.000 2.118 163 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 163 E C 2.288 178.865 176.600 -0.039 0.000 0.992 163 E CA 1.350 57.734 56.400 -0.026 0.000 0.804 163 E CB -0.396 29.284 29.700 -0.034 0.000 0.741 163 E HN 0.621 nan 8.360 nan 0.000 0.458 164 A N 1.332 124.108 122.820 -0.072 0.000 1.858 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 164 A C 2.227 179.782 177.584 -0.049 0.000 1.190 164 A CA 1.251 53.228 52.037 -0.099 0.000 0.617 164 A CB -0.654 18.263 19.000 -0.138 0.000 0.827 164 A HN 0.138 nan 8.150 nan 0.000 0.443 165 I N -0.539 120.013 120.570 -0.031 0.000 2.163 165 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 165 I C 2.863 178.988 176.117 0.013 0.000 1.085 165 I CA 1.747 63.045 61.300 -0.004 0.000 1.347 165 I CB -0.486 37.516 38.000 0.003 0.000 1.044 165 I HN 0.452 nan 8.210 nan 0.000 0.408 166 Q N -0.013 119.792 119.800 0.010 0.000 2.061 166 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 166 Q C 2.249 178.276 176.000 0.046 0.000 0.984 166 Q CA 2.300 58.114 55.803 0.018 0.000 0.846 166 Q CB -0.339 28.407 28.738 0.012 0.000 0.902 166 Q HN 0.501 nan 8.270 nan 0.000 0.421 167 T N 0.480 115.072 114.554 0.062 0.000 2.652 167 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 167 T C 2.005 176.821 174.700 0.194 0.000 1.039 167 T CA 1.581 63.763 62.100 0.136 0.000 1.153 167 T CB -0.277 68.662 68.868 0.119 0.000 0.863 167 T HN 0.059 nan 8.240 nan 0.000 0.428 168 V N 2.491 122.479 119.914 0.123 0.000 2.323 168 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 168 V C 2.693 178.866 176.094 0.131 0.000 1.041 168 V CA 1.955 64.338 62.300 0.139 0.000 1.025 168 V CB -0.924 30.941 31.823 0.069 0.000 0.656 168 V HN 0.656 nan 8.190 nan 0.000 0.451 169 Q N 1.202 121.045 119.800 0.071 0.000 2.364 169 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 169 Q C 1.882 177.885 176.000 0.004 0.000 0.977 169 Q CA 1.632 57.458 55.803 0.039 0.000 0.885 169 Q CB -0.466 28.282 28.738 0.017 0.000 0.941 169 Q HN 0.540 nan 8.270 nan 0.000 0.464 170 A N 0.297 123.110 122.820 -0.012 0.000 2.209 170 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 170 A C 0.603 177.972 177.584 -0.357 0.000 1.158 170 A CA 1.025 52.959 52.037 -0.172 0.000 0.742 170 A CB -0.295 18.581 19.000 -0.206 0.000 0.790 170 A HN 0.574 nan 8.150 nan 0.000 0.472 171 H N -2.403 116.680 119.070 0.020 0.000 3.360 171 H HA 0.393 4.949 4.556 -0.000 0.000 0.262 171 H C 0.326 175.670 175.328 0.026 0.000 1.149 171 H CA 0.127 56.187 56.048 0.020 0.000 1.181 171 H CB 0.698 30.473 29.762 0.023 0.000 1.564 171 H HN 0.345 nan 8.280 nan 0.000 0.565 172 R N 0.733 121.303 120.500 0.117 0.000 2.633 172 R HA 0.161 4.501 4.340 -0.000 0.000 0.256 172 R C -1.707 174.628 176.300 0.058 0.000 1.131 172 R CA -0.609 55.543 56.100 0.086 0.000 0.994 172 R CB 1.004 31.369 30.300 0.107 0.000 1.261 172 R HN 0.198 nan 8.270 nan 0.000 0.446 173 N N 5.009 123.733 118.700 0.041 0.000 2.427 173 N HA 0.166 4.906 4.740 -0.000 0.000 0.269 173 N C -0.097 175.445 175.510 0.053 0.000 1.235 173 N CA 0.120 53.191 53.050 0.035 0.000 0.934 173 N CB 0.481 38.983 38.487 0.025 0.000 1.121 173 N HN 0.319 nan 8.380 nan 0.000 0.480 174 I N -1.052 119.552 120.570 0.056 0.000 2.846 174 I HA 0.674 4.844 4.170 -0.000 0.000 0.307 174 I C -0.680 175.481 176.117 0.073 0.000 1.053 174 I CA -0.979 60.361 61.300 0.067 0.000 1.050 174 I CB 2.123 40.162 38.000 0.065 0.000 1.239 174 I HN 0.391 nan 8.210 nan 0.000 0.439 175 C N 5.763 125.113 119.300 0.084 0.000 3.355 175 C HA 0.446 4.906 4.460 -0.000 0.000 0.287 175 C C -2.666 172.383 174.990 0.098 0.000 1.036 175 C CA -0.972 58.097 59.018 0.086 0.000 1.246 175 C CB 0.074 27.863 27.740 0.081 0.000 1.754 175 C HN 0.728 nan 8.230 nan 0.000 0.592 176 P HA 0.120 nan 4.420 nan 0.000 0.269 176 P C -0.101 177.262 177.300 0.105 0.000 1.215 176 P CA 0.314 63.543 63.100 0.216 0.000 0.780 176 P CB 0.680 32.539 31.700 0.266 0.000 0.898 177 N N 0.470 119.145 118.700 -0.041 0.000 2.329 177 N HA -0.072 4.668 4.740 -0.000 0.000 0.237 177 N C 1.662 177.096 175.510 -0.128 0.000 1.258 177 N CA 0.444 53.323 53.050 -0.285 0.000 0.866 177 N CB 0.106 38.079 38.487 -0.856 0.000 1.102 177 N HN 0.442 nan 8.380 nan 0.000 0.440 178 S N 0.087 115.704 115.700 -0.140 0.000 2.399 178 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 178 S C 1.815 176.361 174.600 -0.090 0.000 1.022 178 S CA 1.091 59.238 58.200 -0.088 0.000 0.983 178 S CB -0.587 62.550 63.200 -0.106 0.000 0.803 178 S HN 0.689 nan 8.310 nan 0.000 0.480 179 G N 0.654 109.343 108.800 -0.184 0.000 2.394 179 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 179 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 179 G C 1.236 176.220 174.900 0.140 0.000 1.165 179 G CA 0.446 45.465 45.100 -0.135 0.000 0.784 179 G HN 0.577 nan 8.290 nan 0.000 0.535 180 F N 0.456 120.427 119.950 0.035 0.000 2.126 180 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 180 F C 2.647 178.509 175.800 0.103 0.000 1.096 180 F CA 0.162 58.232 58.000 0.117 0.000 1.255 180 F CB -0.162 38.910 39.000 0.121 0.000 0.997 180 F HN 0.049 nan 8.300 nan 0.000 0.479 181 L N -0.121 121.244 121.223 0.238 0.000 2.046 181 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 181 L C 2.590 179.526 176.870 0.109 0.000 1.077 181 L CA 1.074 55.994 54.840 0.134 0.000 0.747 181 L CB -0.532 41.573 42.059 0.076 0.000 0.896 181 L HN 0.059 nan 8.230 nan 0.000 0.432 182 R N 0.570 121.123 120.500 0.089 0.000 2.083 182 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 182 R C 2.195 178.556 176.300 0.102 0.000 1.137 182 R CA 1.749 57.887 56.100 0.064 0.000 0.951 182 R CB -0.513 29.800 30.300 0.021 0.000 0.851 182 R HN 0.385 nan 8.270 nan 0.000 0.434 183 Q N -0.277 119.619 119.800 0.161 0.000 2.084 183 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 183 Q C 2.197 178.369 176.000 0.287 0.000 0.978 183 Q CA 1.788 57.717 55.803 0.209 0.000 0.844 183 Q CB -0.172 28.719 28.738 0.256 0.000 0.898 183 Q HN 0.341 nan 8.270 nan 0.000 0.426 184 L N 0.320 121.693 121.223 0.249 0.000 2.141 184 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 184 L C 2.600 179.514 176.870 0.073 0.000 1.094 184 L CA 1.082 55.993 54.840 0.118 0.000 0.763 184 L CB -0.344 41.724 42.059 0.015 0.000 0.908 184 L HN 0.354 nan 8.230 nan 0.000 0.437 185 Q N -0.255 119.590 119.800 0.075 0.000 2.119 185 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 185 Q C 2.216 178.245 176.000 0.048 0.000 0.972 185 Q CA 1.395 57.226 55.803 0.047 0.000 0.847 185 Q CB 0.189 28.952 28.738 0.042 0.000 0.903 185 Q HN 0.351 nan 8.270 nan 0.000 0.433 186 V N 0.786 120.742 119.914 0.070 0.000 2.453 186 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 186 V C 2.175 178.309 176.094 0.066 0.000 1.048 186 V CA 1.165 63.501 62.300 0.060 0.000 1.049 186 V CB -0.421 31.438 31.823 0.060 0.000 0.672 186 V HN 0.380 nan 8.190 nan 0.000 0.457 187 L N 0.740 122.025 121.223 0.104 0.000 2.046 187 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 187 L C 2.069 178.960 176.870 0.035 0.000 1.077 187 L CA 2.412 57.312 54.840 0.099 0.000 0.747 187 L CB -0.804 41.344 42.059 0.149 0.000 0.896 187 L HN 0.391 nan 8.230 nan 0.000 0.432 188 D N -0.830 119.581 120.400 0.018 0.000 2.123 188 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 188 D C 2.038 178.338 176.300 -0.000 0.000 0.992 188 D CA 1.584 55.580 54.000 -0.006 0.000 0.833 188 D CB -0.121 40.674 40.800 -0.008 0.000 0.954 188 D HN 0.548 nan 8.370 nan 0.000 0.455 189 N N -0.512 118.194 118.700 0.010 0.000 2.188 189 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 189 N C 1.920 177.434 175.510 0.007 0.000 1.018 189 N CA 0.721 53.775 53.050 0.008 0.000 0.858 189 N CB 0.091 38.585 38.487 0.012 0.000 0.989 189 N HN -0.009 nan 8.380 nan 0.000 0.426 190 R N 0.120 120.628 120.500 0.013 0.000 2.062 190 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 190 R C 2.084 178.386 176.300 0.003 0.000 1.136 190 R CA 1.168 57.275 56.100 0.011 0.000 0.948 190 R CB -0.428 29.885 30.300 0.022 0.000 0.845 190 R HN 0.341 nan 8.270 nan 0.000 0.430 191 L N -0.688 120.534 121.223 -0.001 0.000 2.131 191 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 191 L C 2.459 179.319 176.870 -0.017 0.000 1.092 191 L CA 1.220 56.051 54.840 -0.014 0.000 0.759 191 L CB -0.722 41.319 42.059 -0.030 0.000 0.903 191 L HN 0.392 nan 8.230 nan 0.000 0.435 192 G N -0.275 108.516 108.800 -0.014 0.000 2.462 192 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 192 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 192 G C 1.167 176.061 174.900 -0.010 0.000 1.121 192 G CA 0.136 45.228 45.100 -0.013 0.000 0.758 192 G HN 0.241 nan 8.290 nan 0.000 0.559 193 R N 0.000 120.496 120.500 -0.007 0.000 2.786 193 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 193 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 193 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535