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 1xgp_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 2 V N 2.473 122.376 119.914 -0.018 0.000 2.328 2 V HA 0.448 4.568 4.120 0.000 0.000 0.278 2 V C -0.618 175.510 176.094 0.057 0.000 1.021 2 V CA -0.509 61.844 62.300 0.088 0.000 0.838 2 V CB -0.010 31.862 31.823 0.082 0.000 0.999 2 V HN 0.601 nan 8.190 nan 0.000 0.447 3 F N 2.507 122.507 119.950 0.083 0.000 2.444 3 F HA 0.528 5.055 4.527 -0.000 0.000 0.331 3 F C 1.380 177.163 175.800 -0.028 0.000 1.167 3 F CA 0.702 58.702 58.000 -0.000 0.000 1.262 3 F CB 0.679 39.635 39.000 -0.073 0.000 1.196 3 F HN 0.550 nan 8.300 nan 0.000 0.583 4 G N 1.401 110.259 108.800 0.097 0.000 2.507 4 G HA2 0.232 4.192 3.960 0.000 0.000 0.271 4 G HA3 0.232 4.192 3.960 0.000 0.000 0.271 4 G C 0.723 175.492 174.900 -0.218 0.000 1.189 4 G CA -0.592 44.510 45.100 0.004 0.000 0.859 4 G HN 0.763 nan 8.290 nan 0.000 0.542 5 R N 0.048 120.366 120.500 -0.304 0.000 2.082 5 R HA -0.130 4.210 4.340 0.000 0.000 0.234 5 R C 2.425 178.546 176.300 -0.299 0.000 1.136 5 R CA 2.198 57.957 56.100 -0.569 0.000 0.935 5 R CB -0.732 29.501 30.300 -0.112 0.000 0.842 5 R HN 0.547 nan 8.270 nan 0.000 0.430 6 c N 0.811 119.342 118.600 -0.115 0.000 2.425 6 c HA -0.067 4.503 4.570 0.000 0.000 0.277 6 c C 2.606 176.670 174.090 -0.044 0.000 1.280 6 c CA 1.019 57.315 56.329 -0.055 0.000 1.744 6 c CB -0.902 41.598 42.510 -0.017 0.000 1.989 6 c HN 0.679 nan 8.230 nan 0.000 0.491 7 E N 0.632 120.823 120.200 -0.016 0.000 2.085 7 E HA -0.264 4.086 4.350 0.000 0.000 0.194 7 E C 2.039 178.691 176.600 0.087 0.000 0.994 7 E CA 1.344 57.787 56.400 0.072 0.000 0.801 7 E CB -0.233 29.544 29.700 0.128 0.000 0.743 7 E HN 0.515 nan 8.360 nan 0.000 0.453 8 L N 0.880 122.080 121.223 -0.039 0.000 2.056 8 L HA -0.033 4.307 4.340 0.000 0.000 0.207 8 L C 2.301 179.010 176.870 -0.268 0.000 1.078 8 L CA 2.170 56.799 54.840 -0.351 0.000 0.749 8 L CB -0.789 40.937 42.059 -0.554 0.000 0.901 8 L HN 0.190 nan 8.230 nan 0.000 0.433 9 A N -0.379 122.339 122.820 -0.171 0.000 1.933 9 A HA -0.101 4.219 4.320 0.000 0.000 0.218 9 A C 2.457 180.009 177.584 -0.053 0.000 1.175 9 A CA 1.811 53.798 52.037 -0.084 0.000 0.628 9 A CB -1.149 17.838 19.000 -0.022 0.000 0.814 9 A HN 0.584 nan 8.150 nan 0.000 0.444 10 A N -0.164 122.636 122.820 -0.034 0.000 1.902 10 A HA 0.171 4.491 4.320 0.000 0.000 0.217 10 A C 2.510 180.092 177.584 -0.002 0.000 1.181 10 A CA 2.078 54.113 52.037 -0.003 0.000 0.623 10 A CB -1.001 18.009 19.000 0.017 0.000 0.818 10 A HN 1.024 nan 8.150 nan 0.000 0.443 11 A N -0.442 122.361 122.820 -0.028 0.000 1.877 11 A HA -0.123 4.197 4.320 0.000 0.000 0.216 11 A C 2.255 179.804 177.584 -0.059 0.000 1.186 11 A CA 1.808 53.831 52.037 -0.024 0.000 0.620 11 A CB -0.580 18.340 19.000 -0.134 0.000 0.822 11 A HN 0.515 nan 8.150 nan 0.000 0.443 12 M N -0.943 118.551 119.600 -0.175 0.000 2.202 12 M HA -0.168 4.312 4.480 0.000 0.000 0.262 12 M C 2.217 178.457 176.300 -0.101 0.000 1.063 12 M CA 1.934 57.118 55.300 -0.194 0.000 1.097 12 M CB -0.285 32.189 32.600 -0.210 0.000 1.382 12 M HN 0.488 nan 8.290 nan 0.000 0.413 13 K N 0.503 120.878 120.400 -0.042 0.000 2.031 13 K HA -0.096 4.224 4.320 0.000 0.000 0.205 13 K C 2.010 178.608 176.600 -0.004 0.000 1.049 13 K CA 1.130 57.409 56.287 -0.013 0.000 0.939 13 K CB 0.093 32.597 32.500 0.007 0.000 0.717 13 K HN 0.205 nan 8.250 nan 0.000 0.438 14 R N -0.562 119.952 120.500 0.024 0.000 2.105 14 R HA -0.128 4.212 4.340 0.000 0.000 0.239 14 R C 1.506 177.779 176.300 -0.045 0.000 1.135 14 R CA 1.537 57.644 56.100 0.011 0.000 0.967 14 R CB -0.341 29.993 30.300 0.055 0.000 0.861 14 R HN 0.330 nan 8.270 nan 0.000 0.442 15 H N -0.804 118.194 119.070 -0.121 0.000 2.547 15 H HA 0.165 4.721 4.556 -0.000 0.000 0.274 15 H C 0.802 176.013 175.328 -0.195 0.000 1.024 15 H CA 0.600 56.554 56.048 -0.158 0.000 1.155 15 H CB 0.158 29.799 29.762 -0.201 0.000 1.344 15 H HN 0.450 nan 8.280 nan 0.000 0.598 16 G N 0.594 109.350 108.800 -0.073 0.000 2.249 16 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 16 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 16 G C 0.889 175.701 174.900 -0.147 0.000 1.036 16 G CA 0.552 45.606 45.100 -0.077 0.000 0.824 16 G HN 0.501 nan 8.290 nan 0.000 0.504 17 L N -0.684 120.380 121.223 -0.265 0.000 2.416 17 L HA 0.165 4.505 4.340 0.000 0.000 0.216 17 L C 1.329 178.126 176.870 -0.121 0.000 1.098 17 L CA 0.293 54.819 54.840 -0.522 0.000 0.840 17 L CB 0.117 41.537 42.059 -1.064 0.000 0.981 17 L HN 0.286 nan 8.230 nan 0.000 0.462 18 D N 0.963 121.379 120.400 0.027 0.000 2.342 18 D HA -0.024 4.616 4.640 0.000 0.000 0.260 18 D C 0.642 177.060 176.300 0.196 0.000 1.278 18 D CA 0.422 54.523 54.000 0.168 0.000 0.910 18 D CB 0.133 40.999 40.800 0.111 0.000 1.079 18 D HN 0.129 nan 8.370 nan 0.000 0.496 19 N N 2.881 121.750 118.700 0.282 0.000 2.952 19 N HA -0.272 4.468 4.740 0.000 0.000 0.245 19 N C -1.276 174.371 175.510 0.229 0.000 1.029 19 N CA 0.296 53.475 53.050 0.216 0.000 0.870 19 N CB -2.109 36.453 38.487 0.125 0.000 1.121 19 N HN 0.467 nan 8.380 nan 0.000 0.559 20 Y N 2.436 122.862 120.300 0.210 0.000 2.537 20 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 20 Y C 0.688 176.750 175.900 0.270 0.000 1.066 20 Y CA 0.028 58.230 58.100 0.170 0.000 1.357 20 Y CB 0.390 38.896 38.460 0.076 0.000 1.175 20 Y HN 0.144 nan 8.280 nan 0.000 0.525 21 R N 4.366 124.687 120.500 -0.298 0.000 3.405 21 R HA -0.202 4.138 4.340 0.000 0.000 0.258 21 R C 0.863 177.130 176.300 -0.055 0.000 1.030 21 R CA 0.921 56.911 56.100 -0.183 0.000 0.691 21 R CB -2.257 27.926 30.300 -0.195 0.000 1.093 21 R HN 1.421 nan 8.270 nan 0.000 0.448 22 G N -1.112 107.648 108.800 -0.067 0.000 2.160 22 G HA2 -0.351 3.609 3.960 0.000 0.000 0.244 22 G HA3 -0.351 3.609 3.960 0.000 0.000 0.244 22 G C -0.535 174.165 174.900 -0.333 0.000 1.022 22 G CA 0.397 45.383 45.100 -0.191 0.000 0.741 22 G HN 0.396 nan 8.290 nan 0.000 0.508 23 Y N 1.411 121.806 120.300 0.157 0.000 2.332 23 Y HA 0.547 5.097 4.550 -0.000 0.000 0.326 23 Y C 0.923 176.968 175.900 0.242 0.000 0.978 23 Y CA -0.622 57.561 58.100 0.138 0.000 1.205 23 Y CB 1.417 39.922 38.460 0.076 0.000 1.131 23 Y HN 0.422 nan 8.280 nan 0.000 0.462 24 S N 2.077 117.942 115.700 0.274 0.000 2.576 24 S HA 0.004 4.474 4.470 0.000 0.000 0.272 24 S C 1.228 176.024 174.600 0.328 0.000 1.352 24 S CA -0.687 57.664 58.200 0.252 0.000 1.021 24 S CB 0.818 64.123 63.200 0.174 0.000 0.887 24 S HN 0.749 nan 8.310 nan 0.000 0.542 25 L N 2.908 124.320 121.223 0.314 0.000 2.043 25 L HA 0.014 4.354 4.340 0.000 0.000 0.212 25 L C 2.404 179.451 176.870 0.295 0.000 1.075 25 L CA 2.501 57.550 54.840 0.349 0.000 0.752 25 L CB -1.648 40.530 42.059 0.200 0.000 0.891 25 L HN 1.003 nan 8.230 nan 0.000 0.432 26 G N -0.580 108.357 108.800 0.228 0.000 2.513 26 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 26 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 26 G C 1.508 176.482 174.900 0.124 0.000 1.160 26 G CA 0.979 46.220 45.100 0.235 0.000 0.767 26 G HN 0.529 nan 8.290 nan 0.000 0.571 27 N N 0.474 119.202 118.700 0.048 0.000 2.091 27 N HA -0.165 4.575 4.740 0.000 0.000 0.193 27 N C 2.003 177.297 175.510 -0.361 0.000 1.021 27 N CA 1.693 54.672 53.050 -0.119 0.000 0.862 27 N CB -0.359 37.942 38.487 -0.310 0.000 1.018 27 N HN 0.656 nan 8.380 nan 0.000 0.429 28 W N 0.973 122.196 121.300 -0.128 0.000 2.418 28 W HA 0.012 4.672 4.660 -0.000 0.000 0.292 28 W C 2.399 178.787 176.519 -0.218 0.000 1.213 28 W CA -0.119 57.071 57.345 -0.259 0.000 1.283 28 W CB -0.833 28.480 29.460 -0.245 0.000 1.119 28 W HN -0.200 nan 8.180 nan 0.000 0.542 29 V N 0.003 119.956 119.914 0.066 0.000 2.295 29 V HA -0.355 3.765 4.120 0.000 0.000 0.246 29 V C 2.257 178.224 176.094 -0.213 0.000 1.049 29 V CA 1.849 64.160 62.300 0.019 0.000 1.024 29 V CB -1.332 30.573 31.823 0.136 0.000 0.648 29 V HN 0.446 nan 8.190 nan 0.000 0.447 30 c N 0.381 118.648 118.600 -0.555 0.000 2.413 30 c HA -0.146 4.424 4.570 0.000 0.000 0.276 30 c C 3.083 176.902 174.090 -0.451 0.000 1.248 30 c CA 0.993 56.654 56.329 -1.113 0.000 1.742 30 c CB -1.252 40.729 42.510 -0.882 0.000 2.017 30 c HN 0.591 nan 8.230 nan 0.000 0.481 31 A N 0.372 123.059 122.820 -0.222 0.000 1.877 31 A HA 0.103 4.423 4.320 0.000 0.000 0.216 31 A C 2.507 179.991 177.584 -0.168 0.000 1.186 31 A CA 2.340 54.288 52.037 -0.148 0.000 0.620 31 A CB -1.273 17.509 19.000 -0.364 0.000 0.822 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N 0.561 123.286 122.820 -0.158 0.000 1.883 32 A HA -0.208 4.112 4.320 0.000 0.000 0.217 32 A C 2.062 179.520 177.584 -0.210 0.000 1.186 32 A CA 2.657 54.647 52.037 -0.078 0.000 0.624 32 A CB -0.536 18.517 19.000 0.089 0.000 0.822 32 A HN 0.613 nan 8.150 nan 0.000 0.444 33 K N -0.579 119.588 120.400 -0.388 0.000 2.001 33 K HA -0.170 4.150 4.320 0.000 0.000 0.214 33 K C 1.384 177.572 176.600 -0.686 0.000 1.050 33 K CA 2.304 58.017 56.287 -0.957 0.000 0.934 33 K CB -0.864 31.034 32.500 -1.005 0.000 0.718 33 K HN 0.323 nan 8.250 nan 0.000 0.443 34 F N 1.279 121.029 119.950 -0.333 0.000 2.407 34 F HA 0.060 4.588 4.527 0.000 0.000 0.299 34 F C 2.193 177.913 175.800 -0.134 0.000 1.097 34 F CA 0.918 58.800 58.000 -0.195 0.000 1.422 34 F CB -0.028 38.880 39.000 -0.153 0.000 1.067 34 F HN 0.144 nan 8.300 nan 0.000 0.539 35 E N -0.587 119.624 120.200 0.019 0.000 2.122 35 E HA -0.041 4.309 4.350 0.000 0.000 0.190 35 E C 1.802 178.395 176.600 -0.012 0.000 0.977 35 E CA 1.527 57.946 56.400 0.032 0.000 0.820 35 E CB -0.173 29.550 29.700 0.039 0.000 0.770 35 E HN 0.404 nan 8.360 nan 0.000 0.462 36 S N -0.962 114.689 115.700 -0.080 0.000 2.800 36 S HA 0.112 4.582 4.470 0.000 0.000 0.266 36 S C 0.233 174.748 174.600 -0.142 0.000 1.029 36 S CA -0.398 57.760 58.200 -0.069 0.000 1.302 36 S CB 0.149 63.345 63.200 -0.007 0.000 1.212 36 S HN 0.039 nan 8.310 nan 0.000 0.683 37 N N 1.571 120.066 118.700 -0.341 0.000 2.735 37 N HA -0.185 4.555 4.740 0.000 0.000 0.248 37 N C -0.705 174.563 175.510 -0.404 0.000 1.083 37 N CA 1.110 53.832 53.050 -0.547 0.000 0.703 37 N CB -1.897 36.430 38.487 -0.266 0.000 1.005 37 N HN 0.645 nan 8.380 nan 0.000 0.550 38 F N -3.045 116.902 119.950 -0.005 0.000 3.018 38 F HA -0.243 4.284 4.527 0.000 0.000 0.287 38 F C 0.709 176.582 175.800 0.121 0.000 0.813 38 F CA 0.421 58.451 58.000 0.050 0.000 1.209 38 F CB -2.296 36.763 39.000 0.098 0.000 1.321 38 F HN 0.241 nan 8.300 nan 0.000 0.477 39 N N 0.828 119.639 118.700 0.185 0.000 2.437 39 N HA 0.362 5.102 4.740 0.000 0.000 0.259 39 N C 1.106 176.702 175.510 0.144 0.000 0.983 39 N CA 0.451 53.592 53.050 0.152 0.000 0.937 39 N CB 1.211 39.742 38.487 0.074 0.000 1.122 39 N HN 0.203 nan 8.380 nan 0.000 0.499 40 T N 0.520 115.181 114.554 0.178 0.000 2.951 40 T HA -0.092 4.258 4.350 0.000 0.000 0.268 40 T C 0.879 175.648 174.700 0.115 0.000 1.073 40 T CA 0.963 63.155 62.100 0.154 0.000 1.134 40 T CB -0.019 68.959 68.868 0.184 0.000 0.884 40 T HN 0.449 nan 8.240 nan 0.000 0.479 41 Q N 1.142 120.998 119.800 0.093 0.000 2.365 41 Q HA 0.471 4.811 4.340 0.000 0.000 0.203 41 Q C 0.881 176.916 176.000 0.058 0.000 0.929 41 Q CA 0.108 55.958 55.803 0.078 0.000 0.948 41 Q CB -0.260 28.513 28.738 0.058 0.000 1.043 41 Q HN 0.732 nan 8.270 nan 0.000 0.505 42 A N 1.944 124.796 122.820 0.053 0.000 2.498 42 A HA 0.361 4.681 4.320 0.000 0.000 0.239 42 A C 0.562 178.138 177.584 -0.013 0.000 1.068 42 A CA 0.377 52.426 52.037 0.019 0.000 0.766 42 A CB 0.141 19.153 19.000 0.020 0.000 1.003 42 A HN 0.294 nan 8.150 nan 0.000 0.497 43 T N -0.604 113.910 114.554 -0.068 0.000 2.864 43 T HA 0.677 5.027 4.350 0.000 0.000 0.299 43 T C -0.964 173.651 174.700 -0.141 0.000 1.166 43 T CA -0.880 61.111 62.100 -0.181 0.000 1.007 43 T CB 1.724 70.436 68.868 -0.260 0.000 1.219 43 T HN 0.909 nan 8.240 nan 0.000 0.506 44 N N -0.085 118.506 118.700 -0.182 0.000 2.777 44 N HA 0.270 5.010 4.740 0.000 0.000 0.260 44 N C -1.128 174.315 175.510 -0.113 0.000 1.113 44 N CA -0.539 52.447 53.050 -0.108 0.000 0.996 44 N CB 1.627 40.078 38.487 -0.060 0.000 1.584 44 N HN 0.721 nan 8.380 nan 0.000 0.573 45 R N 1.965 122.414 120.500 -0.085 0.000 2.615 45 R HA 0.472 4.812 4.340 0.000 0.000 0.270 45 R C -0.171 176.105 176.300 -0.040 0.000 1.081 45 R CA -0.532 55.531 56.100 -0.062 0.000 1.154 45 R CB 0.473 30.748 30.300 -0.043 0.000 1.063 45 R HN 0.574 nan 8.270 nan 0.000 0.519 46 N N -0.479 118.204 118.700 -0.028 0.000 2.469 46 N HA 0.166 4.906 4.740 0.000 0.000 0.286 46 N C 0.514 176.012 175.510 -0.021 0.000 1.275 46 N CA -0.578 52.456 53.050 -0.026 0.000 0.790 46 N CB 1.377 39.847 38.487 -0.030 0.000 1.446 46 N HN 0.360 nan 8.380 nan 0.000 0.501 47 T N 0.020 114.560 114.554 -0.023 0.000 2.653 47 T HA -0.166 4.184 4.350 0.000 0.000 0.268 47 T C 0.530 175.221 174.700 -0.015 0.000 1.035 47 T CA 1.606 63.695 62.100 -0.019 0.000 1.154 47 T CB -0.497 68.358 68.868 -0.021 0.000 0.862 47 T HN 0.716 nan 8.240 nan 0.000 0.441 48 D N 0.308 120.697 120.400 -0.019 0.000 2.414 48 D HA 0.279 4.919 4.640 0.000 0.000 0.251 48 D C 1.274 177.574 176.300 -0.001 0.000 1.252 48 D CA -0.278 53.715 54.000 -0.011 0.000 0.999 48 D CB -0.063 40.724 40.800 -0.020 0.000 1.093 48 D HN 0.155 nan 8.370 nan 0.000 0.515 49 G N -1.276 107.530 108.800 0.010 0.000 3.234 49 G HA2 0.171 4.131 3.960 0.000 0.000 0.221 49 G HA3 0.171 4.131 3.960 0.000 0.000 0.221 49 G C 0.434 175.358 174.900 0.038 0.000 1.229 49 G CA 0.276 45.390 45.100 0.022 0.000 0.909 49 G HN 0.602 nan 8.290 nan 0.000 0.510 50 S N -0.803 114.916 115.700 0.032 0.000 2.672 50 S HA 0.778 5.248 4.470 0.000 0.000 0.276 50 S C -0.270 174.361 174.600 0.052 0.000 1.207 50 S CA -0.443 57.793 58.200 0.060 0.000 1.002 50 S CB 2.212 65.434 63.200 0.037 0.000 0.998 50 S HN -0.027 nan 8.310 nan 0.000 0.542 51 T N 1.498 116.115 114.554 0.104 0.000 2.933 51 T HA 0.440 4.790 4.350 0.000 0.000 0.305 51 T C -1.803 172.891 174.700 -0.010 0.000 1.092 51 T CA -0.762 61.314 62.100 -0.039 0.000 1.008 51 T CB 1.488 70.218 68.868 -0.230 0.000 1.102 51 T HN 0.645 nan 8.240 nan 0.000 0.469 52 D N 1.672 122.003 120.400 -0.116 0.000 2.225 52 D HA 0.417 5.057 4.640 0.000 0.000 0.248 52 D C -0.829 175.401 176.300 -0.118 0.000 1.096 52 D CA 0.117 54.125 54.000 0.013 0.000 0.863 52 D CB 0.822 41.636 40.800 0.024 0.000 1.156 52 D HN 0.376 nan 8.370 nan 0.000 0.450 53 Y N 0.290 120.639 120.300 0.083 0.000 2.485 53 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 53 Y C 1.161 177.105 175.900 0.073 0.000 0.998 53 Y CA -0.555 57.589 58.100 0.072 0.000 1.059 53 Y CB 2.025 40.529 38.460 0.072 0.000 1.234 53 Y HN 0.622 nan 8.280 nan 0.000 0.461 54 G N 1.538 110.467 108.800 0.215 0.000 2.828 54 G HA2 -0.283 3.677 3.960 0.000 0.000 0.463 54 G HA3 -0.283 3.677 3.960 0.000 0.000 0.463 54 G C 0.617 175.577 174.900 0.100 0.000 1.394 54 G CA -0.148 45.039 45.100 0.146 0.000 0.862 54 G HN 0.903 nan 8.290 nan 0.000 0.540 55 I N -0.416 120.200 120.570 0.077 0.000 2.502 55 I HA -0.068 4.102 4.170 0.000 0.000 0.258 55 I C 1.918 178.048 176.117 0.022 0.000 1.172 55 I CA 1.488 62.818 61.300 0.050 0.000 1.430 55 I CB -0.119 37.891 38.000 0.017 0.000 1.086 55 I HN 0.377 nan 8.210 nan 0.000 0.440 56 L N 0.322 121.571 121.223 0.045 0.000 2.910 56 L HA 0.178 4.518 4.340 0.000 0.000 0.252 56 L C 0.006 177.008 176.870 0.220 0.000 1.195 56 L CA -0.197 54.679 54.840 0.060 0.000 1.003 56 L CB 0.257 42.329 42.059 0.021 0.000 1.328 56 L HN 0.179 nan 8.230 nan 0.000 0.540 57 Q N 1.343 121.244 119.800 0.169 0.000 2.437 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.354 57 Q C -0.260 175.872 176.000 0.219 0.000 1.402 57 Q CA 1.072 56.980 55.803 0.176 0.000 1.020 57 Q CB -1.546 27.279 28.738 0.145 0.000 1.220 57 Q HN 0.506 nan 8.270 nan 0.000 0.368 58 I N 0.966 121.676 120.570 0.232 0.000 2.352 58 I HA 0.090 4.260 4.170 0.000 0.000 0.290 58 I C 1.319 177.618 176.117 0.304 0.000 1.036 58 I CA -0.151 61.271 61.300 0.203 0.000 1.336 58 I CB 0.669 38.765 38.000 0.160 0.000 1.407 58 I HN 0.220 nan 8.210 nan 0.000 0.497 59 N N 3.382 122.282 118.700 0.332 0.000 2.454 59 N HA -0.054 4.686 4.740 0.000 0.000 0.254 59 N C 1.042 176.770 175.510 0.363 0.000 1.228 59 N CA -0.065 53.181 53.050 0.328 0.000 0.900 59 N CB 0.758 39.386 38.487 0.235 0.000 1.089 59 N HN 0.720 nan 8.380 nan 0.000 0.449 60 S N 2.749 118.624 115.700 0.291 0.000 2.575 60 S HA 0.036 4.506 4.470 0.000 0.000 0.215 60 S C 1.543 176.230 174.600 0.144 0.000 0.966 60 S CA -0.131 58.207 58.200 0.230 0.000 0.911 60 S CB 0.196 63.577 63.200 0.301 0.000 0.780 60 S HN 0.642 nan 8.310 nan 0.000 0.514 61 R N -0.873 119.695 120.500 0.114 0.000 2.140 61 R HA 0.135 4.475 4.340 0.000 0.000 0.213 61 R C 0.964 177.407 176.300 0.239 0.000 1.059 61 R CA 0.944 57.108 56.100 0.107 0.000 1.000 61 R CB 0.043 30.343 30.300 -0.001 0.000 0.910 61 R HN 0.519 nan 8.270 nan 0.000 0.455 62 W N -1.622 119.504 121.300 -0.290 0.000 2.968 62 W HA 0.231 4.891 4.660 -0.000 0.000 0.253 62 W C 1.034 177.084 176.519 -0.782 0.000 1.150 62 W CA -0.529 56.423 57.345 -0.656 0.000 1.463 62 W CB -0.627 28.215 29.460 -1.030 0.000 0.906 62 W HN 0.055 nan 8.180 nan 0.000 0.650 63 W N -0.013 121.410 121.300 0.206 0.000 2.640 63 W HA 0.196 4.856 4.660 0.000 0.000 0.271 63 W C 0.936 177.487 176.519 0.054 0.000 1.218 63 W CA 0.706 58.116 57.345 0.107 0.000 1.382 63 W CB -0.580 28.936 29.460 0.092 0.000 1.067 63 W HN -0.316 nan 8.180 nan 0.000 0.590 64 c N -0.265 118.465 118.600 0.217 0.000 2.971 64 c HA 0.731 5.301 4.570 0.000 0.000 0.310 64 c C -0.592 173.510 174.090 0.020 0.000 1.285 64 c CA -1.304 55.076 56.329 0.084 0.000 1.593 64 c CB 1.003 43.524 42.510 0.018 0.000 2.076 64 c HN 0.218 nan 8.230 nan 0.000 0.472 65 N N 0.427 119.112 118.700 -0.024 0.000 2.392 65 N HA 0.502 5.242 4.740 0.000 0.000 0.283 65 N C -0.234 175.235 175.510 -0.067 0.000 1.003 65 N CA -0.200 52.834 53.050 -0.028 0.000 0.892 65 N CB 1.211 39.689 38.487 -0.015 0.000 1.193 65 N HN 0.833 nan 8.380 nan 0.000 0.487 66 D N 2.209 122.582 120.400 -0.045 0.000 2.440 66 D HA 0.206 4.846 4.640 0.000 0.000 0.216 66 D C 1.048 177.352 176.300 0.007 0.000 1.150 66 D CA -0.076 53.899 54.000 -0.042 0.000 0.832 66 D CB -0.358 40.442 40.800 -0.000 0.000 0.992 66 D HN 0.740 nan 8.370 nan 0.000 0.502 67 G N 2.097 110.900 108.800 0.005 0.000 2.180 67 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 67 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 67 G C 0.660 175.573 174.900 0.023 0.000 0.989 67 G CA 0.585 45.692 45.100 0.012 0.000 0.692 67 G HN 0.681 nan 8.290 nan 0.000 0.526 68 R N -1.365 119.156 120.500 0.036 0.000 2.522 68 R HA 0.320 4.660 4.340 0.000 0.000 0.418 68 R C -0.727 175.603 176.300 0.050 0.000 0.973 68 R CA -0.114 56.011 56.100 0.041 0.000 1.096 68 R CB -0.282 30.046 30.300 0.046 0.000 1.449 68 R HN 0.151 nan 8.270 nan 0.000 0.622 69 T N 3.778 118.361 114.554 0.049 0.000 2.809 69 T HA 0.396 4.746 4.350 0.000 0.000 0.284 69 T C -2.668 172.057 174.700 0.042 0.000 0.992 69 T CA -1.536 60.597 62.100 0.055 0.000 0.957 69 T CB 2.155 71.069 68.868 0.076 0.000 0.942 69 T HN 0.109 nan 8.240 nan 0.000 0.439 70 P HA 0.192 nan 4.420 nan 0.000 0.267 70 P C 0.791 178.115 177.300 0.040 0.000 1.209 70 P CA 0.388 63.507 63.100 0.031 0.000 0.763 70 P CB 0.412 32.127 31.700 0.025 0.000 0.816 71 G N 2.417 111.238 108.800 0.035 0.000 2.198 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 71 G C 0.155 175.089 174.900 0.057 0.000 1.042 71 G CA -0.129 44.997 45.100 0.044 0.000 0.791 71 G HN 0.589 nan 8.290 nan 0.000 0.502 72 S N -0.866 114.856 115.700 0.037 0.000 2.533 72 S HA 0.373 4.843 4.470 0.000 0.000 0.282 72 S C 1.448 176.038 174.600 -0.016 0.000 1.304 72 S CA -0.006 58.214 58.200 0.032 0.000 1.063 72 S CB 1.342 64.556 63.200 0.023 0.000 0.881 72 S HN 0.548 nan 8.310 nan 0.000 0.493 73 R N 1.628 122.096 120.500 -0.053 0.000 2.307 73 R HA 0.170 4.510 4.340 0.000 0.000 0.200 73 R C 0.131 176.353 176.300 -0.129 0.000 0.893 73 R CA -0.176 55.832 56.100 -0.153 0.000 1.042 73 R CB -0.107 29.983 30.300 -0.350 0.000 1.059 73 R HN 0.658 nan 8.270 nan 0.000 0.530 74 N N 1.466 120.123 118.700 -0.072 0.000 2.698 74 N HA -0.185 4.555 4.740 0.000 0.000 0.258 74 N C 0.290 175.782 175.510 -0.029 0.000 0.978 74 N CA 0.101 53.137 53.050 -0.024 0.000 0.777 74 N CB -0.602 37.878 38.487 -0.012 0.000 0.907 74 N HN 0.091 nan 8.380 nan 0.000 0.543 75 L N -0.706 120.469 121.223 -0.080 0.000 2.127 75 L HA -0.133 4.207 4.340 0.000 0.000 0.211 75 L C 2.308 179.254 176.870 0.127 0.000 1.089 75 L CA 1.429 56.243 54.840 -0.044 0.000 0.757 75 L CB -0.762 41.170 42.059 -0.212 0.000 0.899 75 L HN 0.621 nan 8.230 nan 0.000 0.434 76 c N -0.757 117.974 118.600 0.218 0.000 2.576 76 c HA 0.155 4.725 4.570 0.000 0.000 0.267 76 c C 1.295 175.444 174.090 0.098 0.000 1.364 76 c CA -0.391 56.053 56.329 0.192 0.000 1.723 76 c CB -1.902 40.747 42.510 0.232 0.000 1.778 76 c HN 0.757 nan 8.230 nan 0.000 0.572 77 N N 0.381 119.120 118.700 0.064 0.000 2.688 77 N HA -0.223 4.517 4.740 0.000 0.000 0.258 77 N C -1.007 174.520 175.510 0.028 0.000 1.016 77 N CA 0.584 53.653 53.050 0.032 0.000 0.747 77 N CB -1.023 37.478 38.487 0.024 0.000 0.895 77 N HN 0.545 nan 8.380 nan 0.000 0.543 78 I N -0.187 120.400 120.570 0.029 0.000 2.918 78 I HA 0.568 4.738 4.170 0.000 0.000 0.301 78 I C -2.526 173.584 176.117 -0.011 0.000 1.312 78 I CA -2.142 59.166 61.300 0.013 0.000 1.007 78 I CB 2.171 40.186 38.000 0.025 0.000 1.281 78 I HN -0.068 nan 8.210 nan 0.000 0.440 79 P HA 0.245 nan 4.420 nan 0.000 0.280 79 P C 0.317 177.546 177.300 -0.119 0.000 1.244 79 P CA -0.272 62.790 63.100 -0.063 0.000 0.784 79 P CB 0.662 32.334 31.700 -0.045 0.000 0.913 80 c N 1.185 119.644 118.600 -0.236 0.000 2.411 80 c HA -0.157 4.413 4.570 0.000 0.000 0.279 80 c C 2.706 176.576 174.090 -0.366 0.000 1.288 80 c CA 1.892 57.934 56.329 -0.477 0.000 1.764 80 c CB -1.782 40.048 42.510 -1.133 0.000 1.974 80 c HN 0.686 nan 8.230 nan 0.000 0.498 81 S N 2.050 117.624 115.700 -0.211 0.000 2.400 81 S HA -0.157 4.313 4.470 0.000 0.000 0.232 81 S C 1.964 176.553 174.600 -0.018 0.000 1.025 81 S CA 1.411 59.573 58.200 -0.064 0.000 0.993 81 S CB -0.598 62.588 63.200 -0.024 0.000 0.808 81 S HN 0.665 nan 8.310 nan 0.000 0.478 82 A N 1.671 124.473 122.820 -0.031 0.000 2.076 82 A HA 0.165 4.485 4.320 0.000 0.000 0.220 82 A C 2.106 179.699 177.584 0.015 0.000 1.160 82 A CA 1.164 53.200 52.037 -0.002 0.000 0.653 82 A CB -0.758 18.239 19.000 -0.005 0.000 0.801 82 A HN 0.603 nan 8.150 nan 0.000 0.455 83 L N -0.929 120.302 121.223 0.014 0.000 2.599 83 L HA 0.131 4.471 4.340 0.000 0.000 0.230 83 L C 1.284 178.216 176.870 0.103 0.000 1.141 83 L CA 0.104 54.979 54.840 0.058 0.000 0.877 83 L CB -0.108 41.999 42.059 0.080 0.000 1.009 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.744 119.539 121.223 0.100 0.000 2.693 84 L HA 0.164 4.504 4.340 0.000 0.000 0.235 84 L C 1.321 178.245 176.870 0.089 0.000 1.127 84 L CA -0.118 54.794 54.840 0.119 0.000 0.914 84 L CB 0.437 42.582 42.059 0.144 0.000 1.193 84 L HN 0.081 nan 8.230 nan 0.000 0.502 85 S N -0.511 115.232 115.700 0.071 0.000 2.576 85 S HA 0.019 4.489 4.470 0.000 0.000 0.272 85 S C 1.433 176.084 174.600 0.084 0.000 1.352 85 S CA -0.144 58.094 58.200 0.063 0.000 1.021 85 S CB 1.197 64.427 63.200 0.050 0.000 0.887 85 S HN 0.216 nan 8.310 nan 0.000 0.542 86 S N 1.215 116.958 115.700 0.071 0.000 2.489 86 S HA 0.016 4.486 4.470 0.000 0.000 0.228 86 S C 0.427 175.110 174.600 0.138 0.000 0.995 86 S CA 0.229 58.477 58.200 0.080 0.000 0.934 86 S CB -0.182 63.023 63.200 0.009 0.000 0.771 86 S HN 0.793 nan 8.310 nan 0.000 0.522 87 D N 1.894 122.353 120.400 0.099 0.000 2.313 87 D HA 0.121 4.761 4.640 0.000 0.000 0.239 87 D C 1.035 177.366 176.300 0.052 0.000 1.142 87 D CA -0.396 53.662 54.000 0.096 0.000 0.847 87 D CB 0.687 41.533 40.800 0.078 0.000 1.082 87 D HN 0.319 nan 8.370 nan 0.000 0.480 88 I N 1.136 121.686 120.570 -0.033 0.000 3.444 88 I HA -0.062 4.108 4.170 0.000 0.000 0.287 88 I C 1.328 177.327 176.117 -0.197 0.000 1.302 88 I CA -0.104 61.089 61.300 -0.179 0.000 1.368 88 I CB -0.222 37.536 38.000 -0.404 0.000 1.048 88 I HN 0.109 nan 8.210 nan 0.000 0.487 89 T N 2.213 116.752 114.554 -0.024 0.000 2.594 89 T HA -0.332 4.018 4.350 0.000 0.000 0.266 89 T C 2.100 176.820 174.700 0.034 0.000 1.070 89 T CA 2.602 64.786 62.100 0.141 0.000 1.166 89 T CB -0.423 68.539 68.868 0.157 0.000 0.862 89 T HN 0.684 nan 8.240 nan 0.000 0.436 90 A N 0.837 123.663 122.820 0.011 0.000 1.902 90 A HA -0.079 4.241 4.320 0.000 0.000 0.217 90 A C 2.647 180.219 177.584 -0.021 0.000 1.181 90 A CA 2.058 54.095 52.037 0.000 0.000 0.623 90 A CB -0.899 18.107 19.000 0.010 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.443 91 S N -0.549 115.128 115.700 -0.038 0.000 2.382 91 S HA -0.119 4.351 4.470 0.000 0.000 0.228 91 S C 1.883 176.422 174.600 -0.102 0.000 1.027 91 S CA 1.414 59.587 58.200 -0.045 0.000 0.991 91 S CB -0.364 62.806 63.200 -0.049 0.000 0.823 91 S HN 0.352 nan 8.310 nan 0.000 0.469 92 V N 2.433 122.248 119.914 -0.164 0.000 2.307 92 V HA -0.188 3.932 4.120 0.000 0.000 0.245 92 V C 1.896 177.851 176.094 -0.232 0.000 1.045 92 V CA 1.640 63.786 62.300 -0.256 0.000 1.024 92 V CB -0.937 30.731 31.823 -0.259 0.000 0.651 92 V HN 0.507 nan 8.190 nan 0.000 0.449 93 N N -0.614 118.006 118.700 -0.133 0.000 2.061 93 N HA -0.267 4.473 4.740 0.000 0.000 0.193 93 N C 1.949 177.409 175.510 -0.084 0.000 1.030 93 N CA 1.755 54.742 53.050 -0.106 0.000 0.856 93 N CB -0.340 38.122 38.487 -0.042 0.000 1.023 93 N HN 0.518 nan 8.380 nan 0.000 0.424 94 c N 0.883 119.456 118.600 -0.046 0.000 2.440 94 c HA 0.077 4.647 4.570 0.000 0.000 0.278 94 c C 2.884 176.942 174.090 -0.054 0.000 1.295 94 c CA 0.854 57.177 56.329 -0.011 0.000 1.738 94 c CB -1.204 41.323 42.510 0.029 0.000 1.987 94 c HN 0.469 nan 8.230 nan 0.000 0.492 95 A N 0.237 123.028 122.820 -0.048 0.000 1.933 95 A HA -0.172 4.148 4.320 0.000 0.000 0.218 95 A C 2.219 179.819 177.584 0.027 0.000 1.175 95 A CA 1.779 53.864 52.037 0.080 0.000 0.628 95 A CB -0.573 18.410 19.000 -0.029 0.000 0.814 95 A HN 0.749 nan 8.150 nan 0.000 0.444 96 K N -0.489 119.794 120.400 -0.195 0.000 2.097 96 K HA -0.151 4.169 4.320 0.000 0.000 0.206 96 K C 2.158 178.804 176.600 0.077 0.000 1.049 96 K CA 1.625 57.770 56.287 -0.237 0.000 0.933 96 K CB -0.109 32.025 32.500 -0.610 0.000 0.717 96 K HN 0.514 nan 8.250 nan 0.000 0.442 97 K N 1.127 121.549 120.400 0.037 0.000 2.155 97 K HA -0.052 4.268 4.320 0.000 0.000 0.203 97 K C 1.891 178.538 176.600 0.079 0.000 1.052 97 K CA 0.812 57.160 56.287 0.100 0.000 0.948 97 K CB 0.092 32.661 32.500 0.115 0.000 0.728 97 K HN 0.034 nan 8.250 nan 0.000 0.448 98 I N 0.098 120.605 120.570 -0.105 0.000 2.193 98 I HA -0.218 3.952 4.170 0.000 0.000 0.240 98 I C 2.144 178.215 176.117 -0.078 0.000 1.084 98 I CA 0.732 61.809 61.300 -0.372 0.000 1.365 98 I CB -0.128 37.306 38.000 -0.944 0.000 1.064 98 I HN 0.011 nan 8.210 nan 0.000 0.410 99 V N -0.019 119.965 119.914 0.117 0.000 3.026 99 V HA -0.200 3.920 4.120 0.000 0.000 0.265 99 V C 2.130 178.370 176.094 0.244 0.000 1.121 99 V CA 1.799 64.235 62.300 0.226 0.000 1.142 99 V CB -0.177 31.907 31.823 0.434 0.000 0.730 99 V HN 0.353 nan 8.190 nan 0.000 0.503 100 S N -0.418 115.420 115.700 0.231 0.000 2.607 100 S HA 0.001 4.471 4.470 0.000 0.000 0.224 100 S C 0.655 175.343 174.600 0.147 0.000 0.969 100 S CA 0.333 58.652 58.200 0.199 0.000 0.927 100 S CB -0.252 63.069 63.200 0.202 0.000 0.772 100 S HN 0.860 nan 8.310 nan 0.000 0.533 101 D N 0.088 120.575 120.400 0.145 0.000 2.383 101 D HA 0.398 5.038 4.640 0.000 0.000 0.248 101 D C 1.606 177.977 176.300 0.117 0.000 1.170 101 D CA 0.306 54.386 54.000 0.133 0.000 0.977 101 D CB 0.531 41.430 40.800 0.166 0.000 1.120 101 D HN -0.007 nan 8.370 nan 0.000 0.481 102 G N 1.078 109.938 108.800 0.101 0.000 2.476 102 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 102 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 102 G C 1.110 176.072 174.900 0.105 0.000 1.164 102 G CA 1.309 46.464 45.100 0.091 0.000 0.768 102 G HN 0.753 nan 8.290 nan 0.000 0.560 103 N N 0.964 119.729 118.700 0.109 0.000 2.501 103 N HA 0.292 5.032 4.740 0.000 0.000 0.195 103 N C 1.411 176.991 175.510 0.118 0.000 1.213 103 N CA 0.880 53.999 53.050 0.114 0.000 0.864 103 N CB -0.259 38.293 38.487 0.108 0.000 0.999 103 N HN 0.562 nan 8.380 nan 0.000 0.454 104 G N 1.536 110.411 108.800 0.125 0.000 2.602 104 G HA2 -0.418 3.542 3.960 0.000 0.000 0.317 104 G HA3 -0.418 3.542 3.960 0.000 0.000 0.317 104 G C 0.819 175.684 174.900 -0.057 0.000 1.327 104 G CA 0.737 45.908 45.100 0.120 0.000 0.971 104 G HN 0.341 nan 8.290 nan 0.000 0.540 105 M N 1.415 120.784 119.600 -0.386 0.000 2.706 105 M HA -0.024 4.456 4.480 0.000 0.000 0.251 105 M C 1.893 178.061 176.300 -0.220 0.000 1.070 105 M CA 0.695 55.614 55.300 -0.634 0.000 1.073 105 M CB -0.410 30.918 32.600 -2.121 0.000 1.449 105 M HN 0.434 nan 8.290 nan 0.000 0.531 106 N N 0.721 119.443 118.700 0.037 0.000 2.609 106 N HA -0.045 4.695 4.740 0.000 0.000 0.190 106 N C 1.470 177.059 175.510 0.131 0.000 1.157 106 N CA 0.770 53.990 53.050 0.282 0.000 0.918 106 N CB 0.057 38.693 38.487 0.247 0.000 0.978 106 N HN 0.371 nan 8.380 nan 0.000 0.448 107 A N 0.044 122.829 122.820 -0.058 0.000 1.968 107 A HA -0.068 4.252 4.320 0.000 0.000 0.217 107 A C 0.768 178.172 177.584 -0.299 0.000 1.169 107 A CA 0.352 52.217 52.037 -0.286 0.000 0.638 107 A CB -0.176 18.402 19.000 -0.703 0.000 0.812 107 A HN 0.286 nan 8.150 nan 0.000 0.446 108 W N 0.914 122.210 121.300 -0.007 0.000 2.422 108 W HA 0.350 5.010 4.660 0.000 0.000 0.349 108 W C 0.717 177.301 176.519 0.108 0.000 1.062 108 W CA -0.808 56.556 57.345 0.031 0.000 1.497 108 W CB 0.541 30.001 29.460 0.001 0.000 1.407 108 W HN 0.027 nan 8.180 nan 0.000 0.393 109 V N 3.655 123.683 119.914 0.191 0.000 2.317 109 V HA -0.370 3.750 4.120 0.000 0.000 0.251 109 V C 2.370 178.527 176.094 0.105 0.000 1.065 109 V CA 2.722 65.095 62.300 0.121 0.000 1.049 109 V CB -0.983 30.870 31.823 0.049 0.000 0.651 109 V HN 0.666 nan 8.190 nan 0.000 0.450 110 A N -1.407 121.492 122.820 0.131 0.000 2.019 110 A HA -0.264 4.056 4.320 0.000 0.000 0.219 110 A C 1.897 179.487 177.584 0.011 0.000 1.164 110 A CA 1.775 53.839 52.037 0.044 0.000 0.644 110 A CB -0.758 18.298 19.000 0.095 0.000 0.805 110 A HN 0.784 nan 8.150 nan 0.000 0.449 111 W N 0.814 122.102 121.300 -0.021 0.000 2.407 111 W HA -0.106 4.554 4.660 -0.000 0.000 0.305 111 W C 2.293 178.760 176.519 -0.087 0.000 1.196 111 W CA 1.683 58.978 57.345 -0.083 0.000 1.311 111 W CB -0.197 29.225 29.460 -0.063 0.000 1.135 111 W HN 0.226 nan 8.180 nan 0.000 0.514 112 R N 0.253 120.680 120.500 -0.120 0.000 2.080 112 R HA -0.199 4.141 4.340 0.000 0.000 0.236 112 R C 1.951 178.032 176.300 -0.364 0.000 1.137 112 R CA 2.109 58.004 56.100 -0.341 0.000 0.943 112 R CB -1.247 29.030 30.300 -0.037 0.000 0.846 112 R HN 0.419 nan 8.270 nan 0.000 0.431 113 N N 0.009 118.564 118.700 -0.242 0.000 2.084 113 N HA -0.144 4.596 4.740 0.000 0.000 0.190 113 N C 1.398 176.705 175.510 -0.338 0.000 1.030 113 N CA 0.991 53.894 53.050 -0.244 0.000 0.849 113 N CB 0.005 38.379 38.487 -0.188 0.000 1.012 113 N HN -0.003 nan 8.380 nan 0.000 0.423 114 R N -1.184 119.033 120.500 -0.473 0.000 2.476 114 R HA 0.316 4.656 4.340 0.000 0.000 0.276 114 R C 0.447 176.481 176.300 -0.443 0.000 0.941 114 R CA 0.077 55.815 56.100 -0.602 0.000 1.088 114 R CB 0.163 29.676 30.300 -1.311 0.000 1.216 114 R HN 0.257 nan 8.270 nan 0.000 0.533 115 c N -0.980 117.323 118.600 -0.495 0.000 2.709 115 c HA 0.272 4.842 4.570 0.000 0.000 0.504 115 c C 0.712 174.429 174.090 -0.622 0.000 1.338 115 c CA -0.690 55.383 56.329 -0.426 0.000 2.606 115 c CB 0.027 42.312 42.510 -0.375 0.000 3.196 115 c HN 0.262 nan 8.230 nan 0.000 0.538 116 K N 1.561 121.221 120.400 -1.234 0.000 2.473 116 K HA 0.274 4.594 4.320 0.000 0.000 0.277 116 K C 1.070 177.391 176.600 -0.465 0.000 1.052 116 K CA 1.358 56.933 56.287 -1.186 0.000 1.114 116 K CB -0.294 31.364 32.500 -1.404 0.000 0.869 116 K HN 0.734 nan 8.250 nan 0.000 0.481 117 G N 2.677 111.340 108.800 -0.229 0.000 2.160 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 117 G C 0.069 174.932 174.900 -0.062 0.000 1.008 117 G CA 0.682 45.722 45.100 -0.099 0.000 0.724 117 G HN 0.864 nan 8.290 nan 0.000 0.514 118 T N -3.171 111.356 114.554 -0.044 0.000 2.927 118 T HA 0.568 4.918 4.350 0.000 0.000 0.286 118 T C -0.031 174.711 174.700 0.070 0.000 1.040 118 T CA 0.135 62.243 62.100 0.014 0.000 1.010 118 T CB 2.118 71.008 68.868 0.037 0.000 1.177 118 T HN 0.089 nan 8.240 nan 0.000 0.546 119 D N 1.302 121.751 120.400 0.082 0.000 2.671 119 D HA 0.105 4.745 4.640 0.000 0.000 0.228 119 D C 1.728 178.125 176.300 0.162 0.000 1.102 119 D CA -0.081 53.974 54.000 0.092 0.000 1.044 119 D CB -0.619 40.214 40.800 0.054 0.000 1.113 119 D HN 0.545 nan 8.370 nan 0.000 0.480 120 V N 0.668 120.714 119.914 0.221 0.000 2.688 120 V HA -0.272 3.848 4.120 0.000 0.000 0.256 120 V C 1.972 178.279 176.094 0.355 0.000 1.084 120 V CA 1.723 64.247 62.300 0.374 0.000 1.103 120 V CB -0.928 31.062 31.823 0.278 0.000 0.688 120 V HN 0.474 nan 8.190 nan 0.000 0.480 121 Q N 0.509 120.434 119.800 0.208 0.000 2.443 121 Q HA -0.110 4.230 4.340 0.000 0.000 0.213 121 Q C 2.158 178.233 176.000 0.125 0.000 0.982 121 Q CA 1.327 57.227 55.803 0.161 0.000 0.894 121 Q CB -0.330 28.471 28.738 0.106 0.000 0.947 121 Q HN 0.818 nan 8.270 nan 0.000 0.480 122 A N -0.342 122.532 122.820 0.089 0.000 1.969 122 A HA -0.164 4.156 4.320 0.000 0.000 0.218 122 A C 1.265 178.763 177.584 -0.142 0.000 1.169 122 A CA 0.921 52.916 52.037 -0.069 0.000 0.635 122 A CB -0.869 18.026 19.000 -0.176 0.000 0.810 122 A HN 0.641 nan 8.150 nan 0.000 0.445 123 W N 0.290 121.628 121.300 0.063 0.000 2.465 123 W HA 0.005 4.665 4.660 0.000 0.000 0.268 123 W C 1.846 178.391 176.519 0.043 0.000 1.242 123 W CA 1.128 58.513 57.345 0.066 0.000 1.248 123 W CB -0.175 29.341 29.460 0.093 0.000 1.118 123 W HN 0.517 nan 8.180 nan 0.000 0.587 124 I N -2.101 118.593 120.570 0.207 0.000 4.057 124 I HA 0.340 4.510 4.170 0.000 0.000 0.334 124 I C 1.021 177.177 176.117 0.065 0.000 1.308 124 I CA -0.502 60.874 61.300 0.127 0.000 1.125 124 I CB -0.267 37.809 38.000 0.127 0.000 1.034 124 I HN -0.374 nan 8.210 nan 0.000 0.401 125 R N 2.358 122.883 120.500 0.042 0.000 2.421 125 R HA 0.371 4.711 4.340 0.000 0.000 0.305 125 R C 1.071 177.366 176.300 -0.008 0.000 1.039 125 R CA 1.510 57.615 56.100 0.008 0.000 1.003 125 R CB 0.188 30.477 30.300 -0.018 0.000 0.959 125 R HN 0.586 nan 8.270 nan 0.000 0.427 126 G N 2.456 111.256 108.800 -0.001 0.000 2.259 126 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 126 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 126 G C 0.020 174.921 174.900 0.001 0.000 1.001 126 G CA -0.130 44.966 45.100 -0.007 0.000 0.627 126 G HN 0.692 nan 8.290 nan 0.000 0.501 127 c N 1.512 120.118 118.600 0.010 0.000 2.601 127 c HA 0.693 5.263 4.570 0.000 0.000 0.409 127 c C 1.474 175.571 174.090 0.012 0.000 1.293 127 c CA 0.697 57.033 56.329 0.011 0.000 2.101 127 c CB 0.455 42.975 42.510 0.017 0.000 2.639 127 c HN 0.932 nan 8.230 nan 0.000 0.592 128 R N 3.351 123.857 120.500 0.010 0.000 4.231 128 R HA 0.503 4.843 4.340 0.000 0.000 0.250 128 R C -0.169 176.138 176.300 0.012 0.000 1.600 128 R CA -0.068 56.038 56.100 0.010 0.000 1.523 128 R CB -0.647 29.657 30.300 0.007 0.000 1.422 128 R HN 0.815 nan 8.270 nan 0.000 0.759 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502