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 1n1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTSIQQLVA VLLNRQVANW VVLYVKLHNF HWNVNGPNFF TLHEKFEELY DATA SEQUENCE TEASGHIDTL AERVLSIGGS PIATLAASLE EASIKEATGG ESAAEMVSSV DATA SEQUENCE VNDFVDLVGE LKVARDVADE ADDEATADML DAIEAGLEKH VWMLEAFLE 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 3.982 124.383 120.400 0.001 0.000 2.355 2 K HA 0.373 4.693 4.320 0.000 0.000 0.270 2 K C 0.104 176.705 176.600 0.002 0.000 1.003 2 K CA 0.794 57.082 56.287 0.001 0.000 0.957 2 K CB 1.065 33.566 32.500 0.002 0.000 0.939 2 K HN 0.636 nan 8.250 nan 0.000 0.482 3 T N -3.024 111.531 114.554 0.002 0.000 2.937 3 T HA 0.172 4.522 4.350 0.000 0.000 0.283 3 T C 1.460 176.161 174.700 0.002 0.000 1.012 3 T CA -0.299 61.802 62.100 0.002 0.000 0.997 3 T CB 1.298 70.167 68.868 0.002 0.000 1.136 3 T HN 0.438 nan 8.240 nan 0.000 0.551 4 S N 0.355 116.057 115.700 0.002 0.000 2.382 4 S HA -0.140 4.330 4.470 0.000 0.000 0.228 4 S C 1.977 176.578 174.600 0.003 0.000 1.027 4 S CA 1.008 59.209 58.200 0.003 0.000 0.991 4 S CB -0.942 62.259 63.200 0.002 0.000 0.823 4 S HN 0.659 nan 8.310 nan 0.000 0.469 5 I N 1.866 122.438 120.570 0.003 0.000 2.286 5 I HA -0.134 4.036 4.170 0.000 0.000 0.248 5 I C 2.540 178.658 176.117 0.003 0.000 1.115 5 I CA 1.528 62.829 61.300 0.003 0.000 1.392 5 I CB -0.406 37.595 38.000 0.002 0.000 1.065 5 I HN 0.359 nan 8.210 nan 0.000 0.418 6 Q N -0.421 119.380 119.800 0.003 0.000 2.083 6 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 6 Q C 2.212 178.215 176.000 0.004 0.000 0.969 6 Q CA 1.439 57.244 55.803 0.003 0.000 0.838 6 Q CB -0.212 28.528 28.738 0.002 0.000 0.900 6 Q HN 0.616 nan 8.270 nan 0.000 0.436 7 Q N 0.379 120.181 119.800 0.004 0.000 2.224 7 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 7 Q C 2.078 178.081 176.000 0.005 0.000 0.970 7 Q CA 0.715 56.520 55.803 0.004 0.000 0.865 7 Q CB 0.005 28.745 28.738 0.004 0.000 0.922 7 Q HN 0.394 nan 8.270 nan 0.000 0.445 8 L N 0.057 121.283 121.223 0.005 0.000 2.191 8 L HA -0.174 4.166 4.340 0.000 0.000 0.212 8 L C 2.194 179.068 176.870 0.007 0.000 1.103 8 L CA 0.599 55.442 54.840 0.006 0.000 0.769 8 L CB -0.303 41.759 42.059 0.005 0.000 0.908 8 L HN 0.109 nan 8.230 nan 0.000 0.438 9 V N -0.175 119.743 119.914 0.007 0.000 2.307 9 V HA -0.235 3.886 4.120 0.000 0.000 0.245 9 V C 2.722 178.822 176.094 0.010 0.000 1.045 9 V CA 1.711 64.016 62.300 0.008 0.000 1.024 9 V CB -0.796 31.031 31.823 0.006 0.000 0.651 9 V HN 0.473 nan 8.190 nan 0.000 0.449 10 A N -0.165 122.660 122.820 0.009 0.000 1.933 10 A HA -0.145 4.175 4.320 0.000 0.000 0.218 10 A C 2.379 179.971 177.584 0.013 0.000 1.175 10 A CA 1.982 54.025 52.037 0.011 0.000 0.628 10 A CB -0.615 18.390 19.000 0.008 0.000 0.814 10 A HN 0.341 nan 8.150 nan 0.000 0.444 11 V N 0.010 119.931 119.914 0.011 0.000 2.358 11 V HA -0.235 3.885 4.120 0.000 0.000 0.246 11 V C 2.527 178.629 176.094 0.015 0.000 1.047 11 V CA 1.893 64.200 62.300 0.012 0.000 1.035 11 V CB -0.710 31.118 31.823 0.009 0.000 0.658 11 V HN 0.574 nan 8.190 nan 0.000 0.452 12 L N -1.047 120.185 121.223 0.014 0.000 2.141 12 L HA -0.148 4.192 4.340 0.000 0.000 0.209 12 L C 2.414 179.300 176.870 0.025 0.000 1.094 12 L CA 0.810 55.660 54.840 0.017 0.000 0.763 12 L CB -0.486 41.582 42.059 0.014 0.000 0.908 12 L HN 0.298 nan 8.230 nan 0.000 0.437 13 L N 0.050 121.288 121.223 0.026 0.000 2.017 13 L HA -0.182 4.158 4.340 0.000 0.000 0.208 13 L C 2.293 179.190 176.870 0.046 0.000 1.073 13 L CA 1.652 56.513 54.840 0.035 0.000 0.745 13 L CB -1.098 40.977 42.059 0.026 0.000 0.894 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 N N -0.787 117.934 118.700 0.035 0.000 2.289 14 N HA -0.168 4.572 4.740 0.000 0.000 0.184 14 N C 1.966 177.500 175.510 0.040 0.000 1.016 14 N CA 0.470 53.542 53.050 0.037 0.000 0.872 14 N CB -0.174 38.328 38.487 0.025 0.000 0.973 14 N HN 0.214 nan 8.380 nan 0.000 0.433 15 R N 0.966 121.486 120.500 0.033 0.000 2.096 15 R HA -0.035 4.305 4.340 0.000 0.000 0.235 15 R C 1.388 177.708 176.300 0.033 0.000 1.127 15 R CA 1.097 57.211 56.100 0.023 0.000 0.968 15 R CB 0.055 30.364 30.300 0.015 0.000 0.861 15 R HN 0.280 nan 8.270 nan 0.000 0.440 16 Q N -0.204 119.637 119.800 0.067 0.000 2.245 16 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 16 Q C 2.205 178.338 176.000 0.223 0.000 0.955 16 Q CA 0.637 56.517 55.803 0.130 0.000 0.870 16 Q CB -0.231 28.616 28.738 0.182 0.000 0.945 16 Q HN 0.142 nan 8.270 nan 0.000 0.461 17 V N 1.340 121.350 119.914 0.160 0.000 2.295 17 V HA -0.249 3.871 4.120 0.000 0.000 0.246 17 V C 2.339 178.515 176.094 0.137 0.000 1.049 17 V CA 1.844 64.241 62.300 0.161 0.000 1.024 17 V CB -1.013 30.863 31.823 0.089 0.000 0.648 17 V HN 0.318 nan 8.190 nan 0.000 0.447 18 A N 0.172 123.038 122.820 0.077 0.000 1.902 18 A HA -0.227 4.093 4.320 0.000 0.000 0.217 18 A C 2.082 179.678 177.584 0.019 0.000 1.181 18 A CA 2.002 54.064 52.037 0.042 0.000 0.623 18 A CB -0.673 18.338 19.000 0.018 0.000 0.818 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 N N -0.919 117.766 118.700 -0.024 0.000 2.084 19 N HA -0.184 4.556 4.740 0.000 0.000 0.190 19 N C 1.486 176.872 175.510 -0.207 0.000 1.030 19 N CA 1.500 54.454 53.050 -0.161 0.000 0.849 19 N CB -0.538 37.780 38.487 -0.281 0.000 1.012 19 N HN 0.761 nan 8.380 nan 0.000 0.423 20 W N 0.750 122.085 121.300 0.058 0.000 2.467 20 W HA 0.021 4.681 4.660 -0.000 0.000 0.275 20 W C 2.112 178.693 176.519 0.103 0.000 1.239 20 W CA 0.051 57.454 57.345 0.098 0.000 1.266 20 W CB -0.267 29.263 29.460 0.115 0.000 1.112 20 W HN -0.169 nan 8.180 nan 0.000 0.576 21 V N -0.576 119.480 119.914 0.235 0.000 2.427 21 V HA -0.259 3.861 4.120 0.000 0.000 0.248 21 V C 1.888 178.067 176.094 0.141 0.000 1.051 21 V CA 1.351 63.749 62.300 0.163 0.000 1.048 21 V CB -1.008 30.868 31.823 0.088 0.000 0.666 21 V HN 0.001 nan 8.190 nan 0.000 0.456 22 V N -0.249 119.704 119.914 0.065 0.000 2.307 22 V HA -0.228 3.892 4.120 0.000 0.000 0.245 22 V C 2.310 178.395 176.094 -0.014 0.000 1.045 22 V CA 1.893 64.196 62.300 0.005 0.000 1.024 22 V CB -0.446 31.349 31.823 -0.048 0.000 0.651 22 V HN 0.431 nan 8.190 nan 0.000 0.449 23 L N -1.273 119.941 121.223 -0.016 0.000 2.131 23 L HA -0.218 4.122 4.340 0.000 0.000 0.210 23 L C 2.443 179.369 176.870 0.093 0.000 1.092 23 L CA 1.758 56.582 54.840 -0.027 0.000 0.759 23 L CB -0.635 41.370 42.059 -0.091 0.000 0.903 23 L HN 0.440 nan 8.230 nan 0.000 0.435 24 Y N 0.006 120.372 120.300 0.109 0.000 2.165 24 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 24 Y C 2.294 178.211 175.900 0.028 0.000 1.155 24 Y CA 1.772 59.944 58.100 0.119 0.000 1.164 24 Y CB -0.191 38.342 38.460 0.122 0.000 0.978 24 Y HN -0.130 nan 8.280 nan 0.000 0.513 25 V N 0.310 120.208 119.914 -0.027 0.000 2.649 25 V HA -0.182 3.938 4.120 0.000 0.000 0.248 25 V C 2.341 178.250 176.094 -0.308 0.000 1.054 25 V CA 1.871 64.057 62.300 -0.189 0.000 1.073 25 V CB -0.441 31.352 31.823 -0.051 0.000 0.699 25 V HN 0.294 nan 8.190 nan 0.000 0.463 26 K N 0.101 120.308 120.400 -0.321 0.000 2.057 26 K HA -0.107 4.213 4.320 0.000 0.000 0.206 26 K C 2.079 178.161 176.600 -0.862 0.000 1.050 26 K CA 1.381 57.326 56.287 -0.569 0.000 0.935 26 K CB -0.139 32.050 32.500 -0.519 0.000 0.715 26 K HN 0.370 nan 8.250 nan 0.000 0.439 27 L N -0.015 120.854 121.223 -0.589 0.000 2.141 27 L HA -0.173 4.167 4.340 0.000 0.000 0.209 27 L C 2.506 179.056 176.870 -0.532 0.000 1.094 27 L CA 0.860 55.390 54.840 -0.517 0.000 0.763 27 L CB -0.493 41.466 42.059 -0.167 0.000 0.908 27 L HN 0.345 nan 8.230 nan 0.000 0.437 28 H N -0.405 118.202 119.070 -0.771 0.000 2.389 28 H HA -0.136 4.420 4.556 0.000 0.000 0.299 28 H C 2.114 176.694 175.328 -1.246 0.000 1.081 28 H CA 1.344 56.614 56.048 -1.296 0.000 1.345 28 H CB 0.003 28.711 29.762 -1.757 0.000 1.393 28 H HN 0.358 nan 8.280 nan 0.000 0.520 29 N N 1.126 119.447 118.700 -0.632 0.000 2.069 29 N HA -0.168 4.572 4.740 0.000 0.000 0.191 29 N C 1.973 177.498 175.510 0.026 0.000 1.031 29 N CA 1.230 54.176 53.050 -0.173 0.000 0.852 29 N CB -0.497 37.863 38.487 -0.213 0.000 1.018 29 N HN 0.298 nan 8.380 nan 0.000 0.423 30 F N -0.292 119.434 119.950 -0.373 0.000 2.186 30 F HA -0.159 4.368 4.527 0.000 0.000 0.299 30 F C 2.616 178.288 175.800 -0.213 0.000 1.090 30 F CA 0.705 58.389 58.000 -0.528 0.000 1.307 30 F CB -0.395 37.762 39.000 -1.405 0.000 1.019 30 F HN 0.254 nan 8.300 nan 0.000 0.489 31 H N -0.327 118.686 119.070 -0.094 0.000 2.352 31 H HA -0.218 4.338 4.556 0.000 0.000 0.299 31 H C 1.936 177.473 175.328 0.348 0.000 1.097 31 H CA 2.268 58.376 56.048 0.100 0.000 1.311 31 H CB -0.263 29.388 29.762 -0.185 0.000 1.377 31 H HN 0.130 nan 8.280 nan 0.000 0.504 32 W N 0.422 121.888 121.300 0.277 0.000 2.441 32 W HA 0.054 4.714 4.660 0.000 0.000 0.302 32 W C 1.636 178.270 176.519 0.193 0.000 1.191 32 W CA 0.449 57.923 57.345 0.215 0.000 1.327 32 W CB -0.741 28.832 29.460 0.190 0.000 1.128 32 W HN 0.305 nan 8.180 nan 0.000 0.522 33 N N 0.201 119.151 118.700 0.415 0.000 2.412 33 N HA -0.026 4.714 4.740 0.000 0.000 0.184 33 N C 0.625 176.272 175.510 0.229 0.000 1.101 33 N CA 0.145 53.362 53.050 0.277 0.000 0.881 33 N CB 0.348 38.975 38.487 0.234 0.000 0.969 33 N HN -0.164 nan 8.380 nan 0.000 0.459 34 V N 2.547 122.624 119.914 0.272 0.000 2.872 34 V HA 0.047 4.167 4.120 0.000 0.000 0.307 34 V C -0.085 176.210 176.094 0.335 0.000 1.072 34 V CA 0.032 62.481 62.300 0.247 0.000 1.148 34 V CB 0.569 32.561 31.823 0.282 0.000 0.954 34 V HN 0.539 nan 8.190 nan 0.000 0.490 35 N N 3.322 122.159 118.700 0.230 0.000 3.039 35 N HA 0.827 5.567 4.740 0.000 0.000 0.257 35 N C -0.437 175.146 175.510 0.121 0.000 1.497 35 N CA 0.114 53.266 53.050 0.171 0.000 0.861 35 N CB 1.317 39.821 38.487 0.029 0.000 1.479 35 N HN 1.539 nan 8.380 nan 0.000 0.547 36 G N -1.454 107.382 108.800 0.060 0.000 2.592 36 G HA2 -0.069 3.891 3.960 0.000 0.000 0.684 36 G HA3 -0.069 3.891 3.960 0.000 0.000 0.684 36 G C -2.291 172.663 174.900 0.089 0.000 1.291 36 G CA -0.297 44.839 45.100 0.061 0.000 0.891 36 G HN 0.607 nan 8.290 nan 0.000 0.544 37 P HA -0.016 nan 4.420 nan 0.000 0.219 37 P C 1.098 178.488 177.300 0.151 0.000 1.146 37 P CA 1.522 64.687 63.100 0.109 0.000 0.808 37 P CB -0.086 31.660 31.700 0.076 0.000 0.779 38 N N -2.014 116.775 118.700 0.149 0.000 2.276 38 N HA 0.107 4.847 4.740 0.000 0.000 0.212 38 N C 0.837 176.396 175.510 0.081 0.000 1.127 38 N CA -0.316 52.827 53.050 0.156 0.000 0.834 38 N CB -0.641 37.990 38.487 0.240 0.000 1.014 38 N HN 0.009 nan 8.380 nan 0.000 0.491 39 F N 0.750 120.663 119.950 -0.062 0.000 2.065 39 F HA -0.243 4.284 4.527 0.000 0.000 0.298 39 F C 1.331 177.008 175.800 -0.206 0.000 1.112 39 F CA 1.736 59.613 58.000 -0.204 0.000 1.212 39 F CB -0.296 38.438 39.000 -0.443 0.000 0.975 39 F HN 0.024 nan 8.300 nan 0.000 0.476 40 F N 0.161 120.074 119.950 -0.061 0.000 2.134 40 F HA -0.195 4.332 4.527 0.000 0.000 0.299 40 F C 2.537 178.242 175.800 -0.159 0.000 1.097 40 F CA 1.771 59.692 58.000 -0.131 0.000 1.264 40 F CB -1.265 37.782 39.000 0.079 0.000 1.001 40 F HN -0.092 nan 8.300 nan 0.000 0.479 41 T N 0.700 115.281 114.554 0.046 0.000 2.708 41 T HA -0.136 4.214 4.350 0.000 0.000 0.266 41 T C 2.113 176.663 174.700 -0.250 0.000 1.037 41 T CA 1.244 63.309 62.100 -0.058 0.000 1.146 41 T CB -0.478 68.385 68.868 -0.007 0.000 0.865 41 T HN 0.159 nan 8.240 nan 0.000 0.435 42 L N -0.068 120.944 121.223 -0.352 0.000 2.109 42 L HA -0.042 4.298 4.340 0.000 0.000 0.207 42 L C 2.566 179.107 176.870 -0.549 0.000 1.086 42 L CA 1.305 55.757 54.840 -0.646 0.000 0.760 42 L CB -0.600 41.124 42.059 -0.559 0.000 0.910 42 L HN 0.330 nan 8.230 nan 0.000 0.437 43 H N 0.424 119.176 119.070 -0.529 0.000 2.352 43 H HA -0.250 4.306 4.556 0.000 0.000 0.299 43 H C 2.214 177.466 175.328 -0.128 0.000 1.097 43 H CA 2.244 58.022 56.048 -0.450 0.000 1.311 43 H CB 0.154 29.329 29.762 -0.978 0.000 1.377 43 H HN 0.352 nan 8.280 nan 0.000 0.504 44 E N -0.295 119.793 120.200 -0.185 0.000 2.072 44 E HA -0.191 4.159 4.350 0.000 0.000 0.190 44 E C 2.148 178.595 176.600 -0.255 0.000 0.982 44 E CA 0.961 57.259 56.400 -0.170 0.000 0.803 44 E CB -0.009 29.640 29.700 -0.084 0.000 0.755 44 E HN 0.259 nan 8.360 nan 0.000 0.453 45 K N 0.342 120.530 120.400 -0.354 0.000 2.032 45 K HA -0.142 4.178 4.320 0.000 0.000 0.209 45 K C 1.772 178.159 176.600 -0.354 0.000 1.048 45 K CA 1.774 57.813 56.287 -0.414 0.000 0.927 45 K CB -0.495 31.628 32.500 -0.628 0.000 0.712 45 K HN 0.193 nan 8.250 nan 0.000 0.441 46 F N 0.660 120.477 119.950 -0.223 0.000 2.216 46 F HA -0.154 4.373 4.527 0.000 0.000 0.300 46 F C 2.422 177.916 175.800 -0.510 0.000 1.085 46 F CA 1.115 58.980 58.000 -0.224 0.000 1.326 46 F CB -0.118 38.843 39.000 -0.066 0.000 1.027 46 F HN 0.312 nan 8.300 nan 0.000 0.497 47 E N 1.034 120.905 120.200 -0.548 0.000 2.072 47 E HA -0.260 4.090 4.350 0.000 0.000 0.191 47 E C 2.128 178.099 176.600 -1.047 0.000 0.985 47 E CA 1.222 56.771 56.400 -1.419 0.000 0.801 47 E CB -0.235 28.910 29.700 -0.926 0.000 0.750 47 E HN 0.504 nan 8.360 nan 0.000 0.452 48 E N 0.501 120.390 120.200 -0.518 0.000 2.097 48 E HA -0.224 4.126 4.350 0.000 0.000 0.196 48 E C 2.241 178.690 176.600 -0.253 0.000 1.000 48 E CA 1.361 57.572 56.400 -0.314 0.000 0.804 48 E CB -0.098 29.489 29.700 -0.189 0.000 0.740 48 E HN 0.376 nan 8.360 nan 0.000 0.454 49 L N 0.336 121.431 121.223 -0.213 0.000 2.072 49 L HA -0.156 4.184 4.340 0.000 0.000 0.205 49 L C 2.707 179.606 176.870 0.048 0.000 1.079 49 L CA 1.261 56.081 54.840 -0.034 0.000 0.752 49 L CB -0.708 41.396 42.059 0.076 0.000 0.906 49 L HN 0.353 nan 8.230 nan 0.000 0.436 50 Y N -1.357 118.882 120.300 -0.103 0.000 2.373 50 Y HA -0.043 4.508 4.550 0.000 0.000 0.293 50 Y C 2.367 178.270 175.900 0.005 0.000 1.129 50 Y CA 0.819 58.850 58.100 -0.116 0.000 1.226 50 Y CB -1.822 36.295 38.460 -0.571 0.000 1.000 50 Y HN -0.089 nan 8.280 nan 0.000 0.549 51 T N 0.678 115.215 114.554 -0.028 0.000 2.777 51 T HA -0.147 4.203 4.350 0.000 0.000 0.266 51 T C 1.544 176.218 174.700 -0.044 0.000 1.040 51 T CA 1.784 63.900 62.100 0.026 0.000 1.141 51 T CB -0.176 68.604 68.868 -0.145 0.000 0.868 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 E N 0.864 120.990 120.200 -0.124 0.000 2.106 52 E HA -0.026 4.324 4.350 0.000 0.000 0.192 52 E C 2.563 178.829 176.600 -0.557 0.000 0.984 52 E CA 0.808 57.005 56.400 -0.339 0.000 0.806 52 E CB -0.180 29.383 29.700 -0.230 0.000 0.750 52 E HN 0.458 nan 8.360 nan 0.000 0.458 53 A N 0.945 123.694 122.820 -0.118 0.000 1.883 53 A HA -0.244 4.076 4.320 0.000 0.000 0.217 53 A C 2.270 179.865 177.584 0.018 0.000 1.186 53 A CA 1.901 53.995 52.037 0.095 0.000 0.624 53 A CB -0.771 18.598 19.000 0.614 0.000 0.822 53 A HN 0.241 nan 8.150 nan 0.000 0.444 54 S N -0.704 115.053 115.700 0.096 0.000 2.383 54 S HA -0.072 4.398 4.470 0.000 0.000 0.229 54 S C 1.977 176.494 174.600 -0.139 0.000 1.030 54 S CA 1.852 60.025 58.200 -0.045 0.000 1.002 54 S CB -0.641 62.588 63.200 0.049 0.000 0.829 54 S HN 0.727 nan 8.310 nan 0.000 0.467 55 G N 0.460 109.120 108.800 -0.235 0.000 2.403 55 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 55 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 55 G C 1.315 176.049 174.900 -0.276 0.000 1.154 55 G CA 0.695 45.633 45.100 -0.270 0.000 0.784 55 G HN 0.586 nan 8.290 nan 0.000 0.538 56 H N 0.678 119.547 119.070 -0.336 0.000 2.357 56 H HA 0.006 4.562 4.556 0.000 0.000 0.301 56 H C 2.751 177.932 175.328 -0.245 0.000 1.082 56 H CA 0.756 56.530 56.048 -0.457 0.000 1.342 56 H CB -0.278 28.806 29.762 -1.130 0.000 1.389 56 H HN 0.186 nan 8.280 nan 0.000 0.511 57 I N 0.971 121.523 120.570 -0.031 0.000 2.118 57 I HA -0.268 3.902 4.170 0.000 0.000 0.241 57 I C 2.247 178.358 176.117 -0.011 0.000 1.070 57 I CA 1.611 62.927 61.300 0.027 0.000 1.327 57 I CB -0.900 37.098 38.000 -0.003 0.000 1.034 57 I HN 0.167 nan 8.210 nan 0.000 0.405 58 D N 0.505 120.876 120.400 -0.049 0.000 2.117 58 D HA -0.156 4.484 4.640 0.000 0.000 0.198 58 D C 2.240 178.522 176.300 -0.031 0.000 0.982 58 D CA 2.085 56.059 54.000 -0.044 0.000 0.828 58 D CB 0.114 40.879 40.800 -0.059 0.000 0.967 58 D HN 0.427 nan 8.370 nan 0.000 0.464 59 T N -1.408 113.124 114.554 -0.037 0.000 2.777 59 T HA -0.123 4.227 4.350 0.000 0.000 0.266 59 T C 2.314 177.007 174.700 -0.011 0.000 1.040 59 T CA 0.910 62.995 62.100 -0.025 0.000 1.141 59 T CB -0.731 68.121 68.868 -0.026 0.000 0.868 59 T HN 0.143 nan 8.240 nan 0.000 0.444 60 L N 1.205 122.426 121.223 -0.002 0.000 1.994 60 L HA 0.006 4.346 4.340 0.000 0.000 0.208 60 L C 3.408 180.289 176.870 0.018 0.000 1.071 60 L CA 1.433 56.282 54.840 0.016 0.000 0.745 60 L CB -0.870 41.218 42.059 0.049 0.000 0.892 60 L HN 0.403 nan 8.230 nan 0.000 0.431 61 A N -0.241 122.589 122.820 0.016 0.000 1.902 61 A HA -0.227 4.094 4.320 0.000 0.000 0.217 61 A C 2.141 179.727 177.584 0.003 0.000 1.181 61 A CA 1.742 53.786 52.037 0.012 0.000 0.623 61 A CB -0.461 18.543 19.000 0.006 0.000 0.818 61 A HN 0.472 nan 8.150 nan 0.000 0.443 62 E N -1.205 118.993 120.200 -0.003 0.000 2.274 62 E HA -0.154 4.196 4.350 0.000 0.000 0.194 62 E C 2.191 178.789 176.600 -0.003 0.000 0.996 62 E CA 0.820 57.217 56.400 -0.006 0.000 0.840 62 E CB -0.038 29.655 29.700 -0.011 0.000 0.772 62 E HN 0.452 nan 8.360 nan 0.000 0.491 63 R N 0.823 121.322 120.500 -0.001 0.000 2.090 63 R HA -0.074 4.266 4.340 0.000 0.000 0.228 63 R C 1.983 178.285 176.300 0.003 0.000 1.110 63 R CA 0.889 56.989 56.100 -0.000 0.000 0.973 63 R CB -0.642 29.658 30.300 0.001 0.000 0.869 63 R HN -0.009 nan 8.270 nan 0.000 0.440 64 V N 0.910 120.827 119.914 0.006 0.000 2.287 64 V HA -0.258 3.862 4.120 0.000 0.000 0.248 64 V C 2.307 178.403 176.094 0.004 0.000 1.053 64 V CA 2.021 64.326 62.300 0.007 0.000 1.027 64 V CB -0.472 31.358 31.823 0.011 0.000 0.646 64 V HN 0.291 nan 8.190 nan 0.000 0.447 65 L N -0.248 120.977 121.223 0.002 0.000 2.046 65 L HA -0.160 4.180 4.340 0.000 0.000 0.208 65 L C 2.543 179.413 176.870 -0.001 0.000 1.077 65 L CA 1.677 56.517 54.840 0.000 0.000 0.747 65 L CB -0.615 41.443 42.059 -0.002 0.000 0.896 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 S N 0.190 115.889 115.700 -0.001 0.000 2.442 66 S HA -0.070 4.400 4.470 0.000 0.000 0.236 66 S C 1.615 176.215 174.600 -0.001 0.000 1.007 66 S CA 1.196 59.395 58.200 -0.002 0.000 0.965 66 S CB -0.244 62.954 63.200 -0.003 0.000 0.773 66 S HN 0.562 nan 8.310 nan 0.000 0.504 67 I N -2.815 117.755 120.570 0.001 0.000 3.941 67 I HA 0.537 4.707 4.170 0.000 0.000 0.335 67 I C 1.090 177.208 176.117 0.001 0.000 1.402 67 I CA 0.149 61.449 61.300 0.001 0.000 1.112 67 I CB -0.046 37.956 38.000 0.002 0.000 1.043 67 I HN 0.203 nan 8.210 nan 0.000 0.395 68 G N 0.877 109.678 108.800 0.001 0.000 2.157 68 G HA2 -0.172 3.788 3.960 0.000 0.000 0.239 68 G HA3 -0.172 3.788 3.960 0.000 0.000 0.239 68 G C 0.418 175.319 174.900 0.002 0.000 0.982 68 G CA -0.254 44.846 45.100 0.001 0.000 0.650 68 G HN 0.836 nan 8.290 nan 0.000 0.527 69 G N -0.763 108.039 108.800 0.003 0.000 2.613 69 G HA2 0.646 4.606 3.960 0.000 0.000 0.303 69 G HA3 0.646 4.606 3.960 0.000 0.000 0.303 69 G C -0.307 174.595 174.900 0.004 0.000 1.312 69 G CA 0.332 45.435 45.100 0.004 0.000 1.036 69 G HN 0.786 nan 8.290 nan 0.000 0.513 70 S N 1.642 117.345 115.700 0.005 0.000 2.478 70 S HA 0.566 5.036 4.470 0.000 0.000 0.312 70 S C -2.448 172.156 174.600 0.007 0.000 1.094 70 S CA -0.737 57.465 58.200 0.004 0.000 1.081 70 S CB 2.192 65.394 63.200 0.003 0.000 1.007 70 S HN 0.539 nan 8.310 nan 0.000 0.475 71 P HA 0.274 nan 4.420 nan 0.000 0.275 71 P C -0.588 176.718 177.300 0.011 0.000 1.228 71 P CA -0.412 62.694 63.100 0.011 0.000 0.786 71 P CB 0.627 32.333 31.700 0.009 0.000 0.927 72 I N 1.947 122.527 120.570 0.017 0.000 2.598 72 I HA 0.092 4.262 4.170 0.000 0.000 0.284 72 I C 1.008 177.133 176.117 0.013 0.000 1.140 72 I CA 0.509 61.819 61.300 0.016 0.000 1.420 72 I CB 0.386 38.398 38.000 0.021 0.000 1.387 72 I HN 0.449 nan 8.210 nan 0.000 0.553 73 A N 4.904 127.728 122.820 0.008 0.000 3.045 73 A HA 0.456 4.777 4.320 0.000 0.000 0.244 73 A C -0.034 177.551 177.584 0.001 0.000 0.917 73 A CA -0.237 51.802 52.037 0.003 0.000 1.075 73 A CB 0.168 19.167 19.000 -0.001 0.000 1.202 73 A HN 0.674 nan 8.150 nan 0.000 0.486 74 T N -3.293 111.264 114.554 0.005 0.000 2.853 74 T HA 0.535 4.885 4.350 0.000 0.000 0.311 74 T C 0.695 175.400 174.700 0.008 0.000 1.307 74 T CA -0.650 61.453 62.100 0.004 0.000 1.019 74 T CB 0.748 69.618 68.868 0.004 0.000 1.264 74 T HN 0.009 nan 8.240 nan 0.000 0.497 75 L N 1.067 122.295 121.223 0.008 0.000 2.109 75 L HA 0.097 4.437 4.340 0.000 0.000 0.207 75 L C 3.164 180.039 176.870 0.009 0.000 1.086 75 L CA 1.461 56.308 54.840 0.012 0.000 0.760 75 L CB -1.034 41.033 42.059 0.013 0.000 0.910 75 L HN 0.949 nan 8.230 nan 0.000 0.437 76 A N 0.618 123.442 122.820 0.006 0.000 1.883 76 A HA -0.187 4.133 4.320 0.000 0.000 0.217 76 A C 2.541 180.128 177.584 0.004 0.000 1.186 76 A CA 1.929 53.969 52.037 0.005 0.000 0.624 76 A CB -0.677 18.325 19.000 0.004 0.000 0.822 76 A HN 0.387 nan 8.150 nan 0.000 0.444 77 A N -0.920 121.903 122.820 0.006 0.000 1.969 77 A HA 0.005 4.326 4.320 0.000 0.000 0.218 77 A C 2.411 180.000 177.584 0.008 0.000 1.169 77 A CA 1.885 53.926 52.037 0.006 0.000 0.635 77 A CB -0.693 18.311 19.000 0.007 0.000 0.810 77 A HN 0.444 nan 8.150 nan 0.000 0.445 78 S N -0.113 115.593 115.700 0.010 0.000 2.355 78 S HA -0.068 4.402 4.470 0.000 0.000 0.222 78 S C 1.828 176.430 174.600 0.004 0.000 1.031 78 S CA 1.310 59.517 58.200 0.012 0.000 0.993 78 S CB -0.417 62.795 63.200 0.020 0.000 0.859 78 S HN 0.520 nan 8.310 nan 0.000 0.453 79 L N 1.033 122.258 121.223 0.002 0.000 2.046 79 L HA -0.163 4.177 4.340 0.000 0.000 0.208 79 L C 2.679 179.546 176.870 -0.005 0.000 1.077 79 L CA 1.481 56.319 54.840 -0.004 0.000 0.747 79 L CB -0.421 41.636 42.059 -0.002 0.000 0.896 79 L HN 0.366 nan 8.230 nan 0.000 0.432 80 E N -0.077 120.122 120.200 -0.001 0.000 2.077 80 E HA -0.223 4.128 4.350 0.000 0.000 0.193 80 E C 1.952 178.550 176.600 -0.002 0.000 0.989 80 E CA 1.273 57.672 56.400 -0.001 0.000 0.800 80 E CB 0.222 29.923 29.700 0.001 0.000 0.746 80 E HN 0.316 nan 8.360 nan 0.000 0.452 81 E N 0.105 120.304 120.200 -0.001 0.000 2.340 81 E HA 0.155 4.505 4.350 0.000 0.000 0.194 81 E C 0.236 176.831 176.600 -0.008 0.000 0.996 81 E CA 0.532 56.931 56.400 -0.002 0.000 0.869 81 E CB 0.161 29.863 29.700 0.004 0.000 0.835 81 E HN 0.284 nan 8.360 nan 0.000 0.493 82 A N 1.604 124.416 122.820 -0.013 0.000 2.498 82 A HA 0.142 4.462 4.320 0.000 0.000 0.239 82 A C 1.319 178.883 177.584 -0.033 0.000 1.068 82 A CA 0.505 52.525 52.037 -0.029 0.000 0.766 82 A CB 0.286 19.264 19.000 -0.037 0.000 1.003 82 A HN 0.162 nan 8.150 nan 0.000 0.497 83 S N 1.659 117.333 115.700 -0.044 0.000 2.517 83 S HA 0.204 4.675 4.470 0.000 0.000 0.214 83 S C 0.525 175.097 174.600 -0.047 0.000 0.991 83 S CA -0.110 58.068 58.200 -0.037 0.000 0.906 83 S CB -0.153 63.027 63.200 -0.033 0.000 0.789 83 S HN 0.554 nan 8.310 nan 0.000 0.513 84 I N 3.081 123.608 120.570 -0.071 0.000 2.441 84 I HA 0.291 4.461 4.170 0.000 0.000 0.287 84 I C 0.091 176.169 176.117 -0.065 0.000 1.049 84 I CA -0.446 60.804 61.300 -0.082 0.000 1.381 84 I CB 0.704 38.622 38.000 -0.136 0.000 1.409 84 I HN 0.058 nan 8.210 nan 0.000 0.523 85 K N 5.849 126.218 120.400 -0.052 0.000 2.118 85 K HA 0.365 4.685 4.320 0.000 0.000 0.264 85 K C 0.079 176.645 176.600 -0.057 0.000 1.000 85 K CA -0.552 55.711 56.287 -0.040 0.000 0.929 85 K CB 1.112 33.599 32.500 -0.021 0.000 1.021 85 K HN 0.496 nan 8.250 nan 0.000 0.463 86 E N 0.527 120.699 120.200 -0.048 0.000 2.345 86 E HA 0.286 4.636 4.350 0.000 0.000 0.259 86 E C -0.191 176.381 176.600 -0.046 0.000 1.117 86 E CA -0.570 55.790 56.400 -0.067 0.000 0.913 86 E CB 0.891 30.564 29.700 -0.045 0.000 1.057 86 E HN 0.601 nan 8.360 nan 0.000 0.432 87 A N 0.780 123.556 122.820 -0.074 0.000 2.448 87 A HA 0.035 4.355 4.320 0.000 0.000 0.239 87 A C 1.270 178.889 177.584 0.057 0.000 1.080 87 A CA 0.396 52.451 52.037 0.030 0.000 0.779 87 A CB 0.107 19.124 19.000 0.030 0.000 1.026 87 A HN 0.771 nan 8.150 nan 0.000 0.499 88 T N -1.801 112.807 114.554 0.091 0.000 2.978 88 T HA 0.382 4.732 4.350 0.000 0.000 0.262 88 T C 1.437 176.175 174.700 0.064 0.000 1.063 88 T CA 1.272 63.408 62.100 0.060 0.000 1.140 88 T CB -0.047 68.850 68.868 0.048 0.000 0.886 88 T HN 2.434 nan 8.240 nan 0.000 0.470 89 G N 0.307 109.164 108.800 0.095 0.000 2.232 89 G HA2 -0.088 3.872 3.960 0.000 0.000 0.226 89 G HA3 -0.088 3.872 3.960 0.000 0.000 0.226 89 G C 0.856 175.800 174.900 0.074 0.000 0.996 89 G CA -0.112 45.043 45.100 0.092 0.000 0.626 89 G HN 1.121 nan 8.290 nan 0.000 0.509 90 G N 0.216 109.048 108.800 0.054 0.000 3.651 90 G HA2 0.521 4.481 3.960 0.000 0.000 0.279 90 G HA3 0.521 4.481 3.960 0.000 0.000 0.279 90 G C 0.141 175.047 174.900 0.009 0.000 1.024 90 G CA 0.263 45.382 45.100 0.031 0.000 0.813 90 G HN 0.447 nan 8.290 nan 0.000 0.518 91 E N 1.367 121.565 120.200 -0.003 0.000 2.384 91 E HA 0.347 4.697 4.350 0.000 0.000 0.266 91 E C 0.870 177.419 176.600 -0.085 0.000 1.012 91 E CA -0.015 56.339 56.400 -0.076 0.000 0.901 91 E CB 1.026 30.605 29.700 -0.201 0.000 0.967 91 E HN 0.319 nan 8.360 nan 0.000 0.435 92 S N 1.657 117.313 115.700 -0.073 0.000 2.645 92 S HA 0.436 4.906 4.470 0.000 0.000 0.266 92 S C 1.235 175.794 174.600 -0.068 0.000 1.258 92 S CA -0.327 57.848 58.200 -0.043 0.000 0.990 92 S CB 1.409 64.597 63.200 -0.020 0.000 0.967 92 S HN 0.566 nan 8.310 nan 0.000 0.556 93 A N 1.418 124.233 122.820 -0.009 0.000 1.892 93 A HA 0.052 4.372 4.320 0.000 0.000 0.218 93 A C 2.420 180.015 177.584 0.020 0.000 1.188 93 A CA 2.135 54.185 52.037 0.021 0.000 0.631 93 A CB -1.786 17.267 19.000 0.088 0.000 0.822 93 A HN 1.390 nan 8.150 nan 0.000 0.447 94 A N -0.371 122.479 122.820 0.051 0.000 1.933 94 A HA -0.162 4.158 4.320 0.000 0.000 0.218 94 A C 1.896 179.477 177.584 -0.005 0.000 1.175 94 A CA 1.617 53.700 52.037 0.077 0.000 0.628 94 A CB -0.522 18.516 19.000 0.064 0.000 0.814 94 A HN 0.659 nan 8.150 nan 0.000 0.444 95 E N -0.667 119.495 120.200 -0.063 0.000 2.204 95 E HA -0.133 4.217 4.350 0.000 0.000 0.194 95 E C 2.016 178.478 176.600 -0.230 0.000 0.989 95 E CA 1.128 57.465 56.400 -0.106 0.000 0.824 95 E CB -0.252 29.391 29.700 -0.095 0.000 0.756 95 E HN 0.671 nan 8.360 nan 0.000 0.477 96 M N 0.241 119.609 119.600 -0.387 0.000 2.099 96 M HA -0.155 4.325 4.480 0.000 0.000 0.262 96 M C 2.425 178.517 176.300 -0.346 0.000 1.067 96 M CA 1.174 55.966 55.300 -0.847 0.000 1.124 96 M CB -0.175 31.818 32.600 -1.012 0.000 1.353 96 M HN 0.010 nan 8.290 nan 0.000 0.410 97 V N -0.632 119.221 119.914 -0.101 0.000 2.295 97 V HA -0.266 3.854 4.120 0.000 0.000 0.246 97 V C 2.451 178.515 176.094 -0.050 0.000 1.049 97 V CA 2.178 64.452 62.300 -0.044 0.000 1.024 97 V CB -0.825 30.948 31.823 -0.084 0.000 0.648 97 V HN 0.508 nan 8.190 nan 0.000 0.447 98 S N -0.679 114.999 115.700 -0.036 0.000 2.382 98 S HA -0.228 4.242 4.470 0.000 0.000 0.228 98 S C 2.316 176.897 174.600 -0.033 0.000 1.027 98 S CA 2.002 60.191 58.200 -0.018 0.000 0.991 98 S CB -0.377 62.818 63.200 -0.009 0.000 0.823 98 S HN 0.622 nan 8.310 nan 0.000 0.469 99 S N 0.049 115.718 115.700 -0.052 0.000 2.368 99 S HA -0.049 4.421 4.470 0.000 0.000 0.224 99 S C 1.801 176.385 174.600 -0.025 0.000 1.029 99 S CA 1.410 59.607 58.200 -0.004 0.000 0.988 99 S CB -0.428 62.811 63.200 0.064 0.000 0.838 99 S HN 0.395 nan 8.310 nan 0.000 0.462 100 V N 1.460 121.330 119.914 -0.073 0.000 2.427 100 V HA -0.087 4.033 4.120 0.000 0.000 0.248 100 V C 2.486 178.343 176.094 -0.395 0.000 1.051 100 V CA 1.562 63.668 62.300 -0.323 0.000 1.048 100 V CB -0.662 30.938 31.823 -0.372 0.000 0.666 100 V HN 0.409 nan 8.190 nan 0.000 0.456 101 V N 0.776 120.586 119.914 -0.174 0.000 2.295 101 V HA -0.252 3.868 4.120 0.000 0.000 0.246 101 V C 2.381 178.487 176.094 0.020 0.000 1.049 101 V CA 2.210 64.485 62.300 -0.042 0.000 1.024 101 V CB -0.823 31.007 31.823 0.012 0.000 0.648 101 V HN 0.571 nan 8.190 nan 0.000 0.447 102 N N 0.358 119.059 118.700 0.001 0.000 2.084 102 N HA -0.163 4.577 4.740 0.000 0.000 0.190 102 N C 1.560 177.093 175.510 0.038 0.000 1.030 102 N CA 1.755 54.820 53.050 0.025 0.000 0.849 102 N CB -0.550 37.944 38.487 0.012 0.000 1.012 102 N HN 0.477 nan 8.380 nan 0.000 0.423 103 D N 0.287 120.693 120.400 0.009 0.000 2.097 103 D HA -0.071 4.569 4.640 0.000 0.000 0.195 103 D C 1.979 178.391 176.300 0.187 0.000 0.989 103 D CA 0.731 54.752 54.000 0.035 0.000 0.827 103 D CB -0.575 40.206 40.800 -0.033 0.000 0.966 103 D HN 0.311 nan 8.370 nan 0.000 0.456 104 F N 0.594 120.539 119.950 -0.008 0.000 2.171 104 F HA -0.176 4.351 4.527 0.000 0.000 0.300 104 F C 2.455 178.280 175.800 0.041 0.000 1.090 104 F CA 0.121 58.140 58.000 0.031 0.000 1.293 104 F CB -0.012 39.047 39.000 0.098 0.000 1.013 104 F HN -0.142 nan 8.300 nan 0.000 0.486 105 V N -0.055 120.001 119.914 0.236 0.000 2.343 105 V HA -0.316 3.804 4.120 0.000 0.000 0.247 105 V C 1.862 178.012 176.094 0.095 0.000 1.051 105 V CA 2.162 64.548 62.300 0.144 0.000 1.036 105 V CB -0.533 31.355 31.823 0.109 0.000 0.654 105 V HN 0.265 nan 8.190 nan 0.000 0.451 106 D N 0.115 120.562 120.400 0.078 0.000 2.097 106 D HA -0.139 4.501 4.640 0.000 0.000 0.195 106 D C 2.070 178.388 176.300 0.029 0.000 0.989 106 D CA 1.361 55.386 54.000 0.040 0.000 0.827 106 D CB -0.182 40.630 40.800 0.020 0.000 0.966 106 D HN 0.355 nan 8.370 nan 0.000 0.456 107 L N -0.313 120.928 121.223 0.031 0.000 2.083 107 L HA -0.143 4.197 4.340 0.000 0.000 0.209 107 L C 2.593 179.477 176.870 0.023 0.000 1.083 107 L CA 0.537 55.378 54.840 0.001 0.000 0.752 107 L CB -0.460 41.576 42.059 -0.038 0.000 0.899 107 L HN 0.028 nan 8.230 nan 0.000 0.433 108 V N 0.429 120.370 119.914 0.045 0.000 2.332 108 V HA -0.238 3.882 4.120 0.000 0.000 0.248 108 V C 2.631 178.745 176.094 0.032 0.000 1.055 108 V CA 2.108 64.432 62.300 0.041 0.000 1.038 108 V CB -1.142 30.718 31.823 0.062 0.000 0.651 108 V HN 0.580 nan 8.190 nan 0.000 0.450 109 G N -0.777 108.043 108.800 0.033 0.000 2.418 109 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 109 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 109 G C 1.458 176.368 174.900 0.018 0.000 1.158 109 G CA 0.790 45.905 45.100 0.025 0.000 0.771 109 G HN 0.575 nan 8.290 nan 0.000 0.545 110 E N 0.022 120.230 120.200 0.014 0.000 2.106 110 E HA 0.004 4.354 4.350 0.000 0.000 0.192 110 E C 2.554 179.163 176.600 0.014 0.000 0.984 110 E CA 0.314 56.720 56.400 0.010 0.000 0.806 110 E CB -0.151 29.550 29.700 0.002 0.000 0.750 110 E HN 0.376 nan 8.360 nan 0.000 0.458 111 L N 0.965 122.198 121.223 0.017 0.000 2.093 111 L HA -0.190 4.150 4.340 0.000 0.000 0.208 111 L C 2.345 179.223 176.870 0.013 0.000 1.085 111 L CA 1.195 56.046 54.840 0.018 0.000 0.755 111 L CB -0.230 41.840 42.059 0.018 0.000 0.904 111 L HN 0.042 nan 8.230 nan 0.000 0.435 112 K N -0.526 119.882 120.400 0.014 0.000 2.057 112 K HA -0.135 4.185 4.320 0.000 0.000 0.207 112 K C 2.041 178.647 176.600 0.010 0.000 1.049 112 K CA 1.161 57.455 56.287 0.011 0.000 0.931 112 K CB -0.222 32.286 32.500 0.013 0.000 0.714 112 K HN 0.084 nan 8.250 nan 0.000 0.440 113 V N 1.376 121.297 119.914 0.010 0.000 2.295 113 V HA -0.255 3.865 4.120 0.000 0.000 0.246 113 V C 2.343 178.442 176.094 0.009 0.000 1.049 113 V CA 2.067 64.373 62.300 0.009 0.000 1.024 113 V CB -0.632 31.196 31.823 0.009 0.000 0.648 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 A N -0.117 122.709 122.820 0.010 0.000 1.902 114 A HA -0.235 4.085 4.320 0.000 0.000 0.217 114 A C 2.351 179.940 177.584 0.009 0.000 1.181 114 A CA 1.874 53.917 52.037 0.011 0.000 0.623 114 A CB -0.490 18.519 19.000 0.015 0.000 0.818 114 A HN 0.518 nan 8.150 nan 0.000 0.443 115 R N -0.657 119.847 120.500 0.008 0.000 2.081 115 R HA -0.161 4.179 4.340 0.000 0.000 0.235 115 R C 2.036 178.338 176.300 0.004 0.000 1.131 115 R CA 1.649 57.752 56.100 0.005 0.000 0.960 115 R CB -0.458 29.844 30.300 0.004 0.000 0.856 115 R HN 0.715 nan 8.270 nan 0.000 0.436 116 D N 0.009 120.412 120.400 0.005 0.000 2.144 116 D HA -0.132 4.508 4.640 0.000 0.000 0.199 116 D C 1.672 177.975 176.300 0.004 0.000 0.984 116 D CA 0.975 54.978 54.000 0.004 0.000 0.834 116 D CB 0.206 41.009 40.800 0.005 0.000 0.955 116 D HN -0.043 nan 8.370 nan 0.000 0.465 117 V N 0.472 120.389 119.914 0.005 0.000 2.427 117 V HA -0.145 3.975 4.120 0.000 0.000 0.248 117 V C 2.511 178.608 176.094 0.004 0.000 1.051 117 V CA 1.605 63.908 62.300 0.005 0.000 1.048 117 V CB -0.745 31.082 31.823 0.006 0.000 0.666 117 V HN 0.369 nan 8.190 nan 0.000 0.456 118 A N -0.209 122.614 122.820 0.005 0.000 1.873 118 A HA -0.238 4.082 4.320 0.000 0.000 0.215 118 A C 2.028 179.613 177.584 0.002 0.000 1.186 118 A CA 1.910 53.950 52.037 0.004 0.000 0.616 118 A CB -0.613 18.389 19.000 0.004 0.000 0.823 118 A HN 0.513 nan 8.150 nan 0.000 0.442 119 D N -0.419 119.982 120.400 0.002 0.000 2.149 119 D HA -0.074 4.566 4.640 0.000 0.000 0.198 119 D C 2.194 178.495 176.300 0.001 0.000 0.990 119 D CA 1.828 55.829 54.000 0.001 0.000 0.839 119 D CB -0.362 40.439 40.800 0.001 0.000 0.948 119 D HN 0.657 nan 8.370 nan 0.000 0.460 120 E N 0.513 120.714 120.200 0.002 0.000 2.268 120 E HA 0.094 4.444 4.350 0.000 0.000 0.195 120 E C 1.812 178.413 176.600 0.002 0.000 0.995 120 E CA 1.166 57.567 56.400 0.002 0.000 0.836 120 E CB -0.496 29.205 29.700 0.002 0.000 0.763 120 E HN 0.320 nan 8.360 nan 0.000 0.491 121 A N 0.413 123.234 122.820 0.002 0.000 2.379 121 A HA 0.312 4.632 4.320 0.000 0.000 0.236 121 A C 0.509 178.094 177.584 0.001 0.000 1.272 121 A CA 0.641 52.679 52.037 0.002 0.000 0.886 121 A CB -0.037 18.965 19.000 0.002 0.000 0.962 121 A HN 0.246 nan 8.150 nan 0.000 0.504 122 D N 0.122 120.523 120.400 0.001 0.000 2.772 122 D HA -0.153 4.487 4.640 0.000 0.000 0.233 122 D C -0.412 175.888 176.300 0.000 0.000 1.143 122 D CA 1.470 55.471 54.000 0.000 0.000 0.700 122 D CB -0.836 39.964 40.800 0.000 0.000 1.076 122 D HN 0.582 nan 8.370 nan 0.000 0.430 123 D N 0.238 120.638 120.400 0.001 0.000 2.590 123 D HA 0.188 4.828 4.640 0.000 0.000 0.280 123 D C 1.191 177.491 176.300 -0.000 0.000 1.197 123 D CA -0.354 53.646 54.000 0.000 0.000 0.967 123 D CB 0.533 41.334 40.800 0.001 0.000 0.987 123 D HN -0.052 nan 8.370 nan 0.000 0.508 124 E N 1.136 121.335 120.200 -0.001 0.000 2.153 124 E HA -0.072 4.278 4.350 0.000 0.000 0.194 124 E C 1.911 178.510 176.600 -0.003 0.000 0.988 124 E CA 1.136 57.535 56.400 -0.002 0.000 0.811 124 E CB 0.075 29.774 29.700 -0.002 0.000 0.746 124 E HN 0.505 nan 8.360 nan 0.000 0.466 125 A N -0.419 122.399 122.820 -0.003 0.000 1.902 125 A HA -0.201 4.119 4.320 0.000 0.000 0.217 125 A C 2.383 179.965 177.584 -0.004 0.000 1.181 125 A CA 2.082 54.116 52.037 -0.004 0.000 0.623 125 A CB -0.920 18.077 19.000 -0.004 0.000 0.818 125 A HN 0.288 nan 8.150 nan 0.000 0.443 126 T N 0.064 114.617 114.554 -0.002 0.000 2.777 126 T HA 0.035 4.385 4.350 0.000 0.000 0.266 126 T C 2.258 176.957 174.700 -0.002 0.000 1.040 126 T CA 1.473 63.572 62.100 -0.001 0.000 1.141 126 T CB -0.442 68.427 68.868 0.002 0.000 0.868 126 T HN 0.595 nan 8.240 nan 0.000 0.444 127 A N 1.528 124.348 122.820 -0.001 0.000 1.908 127 A HA -0.192 4.128 4.320 0.000 0.000 0.218 127 A C 2.075 179.656 177.584 -0.005 0.000 1.181 127 A CA 2.259 54.295 52.037 -0.002 0.000 0.627 127 A CB -0.918 18.082 19.000 -0.001 0.000 0.818 127 A HN 0.535 nan 8.150 nan 0.000 0.445 128 D N -0.512 119.884 120.400 -0.006 0.000 2.117 128 D HA -0.210 4.430 4.640 0.000 0.000 0.197 128 D C 2.092 178.385 176.300 -0.012 0.000 0.987 128 D CA 1.911 55.906 54.000 -0.008 0.000 0.829 128 D CB -0.243 40.552 40.800 -0.008 0.000 0.961 128 D HN 0.563 nan 8.370 nan 0.000 0.460 129 M N -0.466 119.126 119.600 -0.012 0.000 2.117 129 M HA -0.123 4.357 4.480 0.000 0.000 0.262 129 M C 1.748 178.032 176.300 -0.027 0.000 1.065 129 M CA 1.440 56.730 55.300 -0.018 0.000 1.114 129 M CB -0.300 32.291 32.600 -0.014 0.000 1.361 129 M HN 0.051 nan 8.290 nan 0.000 0.408 130 L N 0.336 121.548 121.223 -0.019 0.000 2.083 130 L HA -0.187 4.153 4.340 0.000 0.000 0.209 130 L C 2.263 179.118 176.870 -0.025 0.000 1.083 130 L CA 1.440 56.269 54.840 -0.020 0.000 0.752 130 L CB -1.027 41.031 42.059 -0.003 0.000 0.899 130 L HN 0.404 nan 8.230 nan 0.000 0.433 131 D N 0.218 120.607 120.400 -0.018 0.000 2.117 131 D HA -0.166 4.474 4.640 0.000 0.000 0.197 131 D C 2.175 178.461 176.300 -0.023 0.000 0.987 131 D CA 1.385 55.375 54.000 -0.016 0.000 0.829 131 D CB 0.158 40.951 40.800 -0.011 0.000 0.961 131 D HN 0.235 nan 8.370 nan 0.000 0.460 132 A N -0.118 122.686 122.820 -0.027 0.000 1.902 132 A HA -0.139 4.181 4.320 0.000 0.000 0.217 132 A C 2.191 179.747 177.584 -0.046 0.000 1.181 132 A CA 1.220 53.240 52.037 -0.028 0.000 0.623 132 A CB -0.631 18.356 19.000 -0.022 0.000 0.818 132 A HN 0.273 nan 8.150 nan 0.000 0.443 133 I N -0.119 120.399 120.570 -0.087 0.000 2.252 133 I HA -0.195 3.975 4.170 0.000 0.000 0.245 133 I C 2.351 178.403 176.117 -0.107 0.000 1.102 133 I CA 1.700 62.889 61.300 -0.185 0.000 1.385 133 I CB -0.603 37.203 38.000 -0.322 0.000 1.064 133 I HN 0.521 nan 8.210 nan 0.000 0.414 134 E N 0.773 120.938 120.200 -0.058 0.000 2.058 134 E HA -0.279 4.071 4.350 0.000 0.000 0.194 134 E C 2.317 178.908 176.600 -0.015 0.000 0.997 134 E CA 1.482 57.867 56.400 -0.025 0.000 0.801 134 E CB -0.113 29.582 29.700 -0.008 0.000 0.746 134 E HN 0.465 nan 8.360 nan 0.000 0.450 135 A N 0.718 123.528 122.820 -0.016 0.000 1.908 135 A HA -0.139 4.181 4.320 0.000 0.000 0.218 135 A C 2.413 179.988 177.584 -0.015 0.000 1.181 135 A CA 1.905 53.937 52.037 -0.009 0.000 0.627 135 A CB -1.212 17.780 19.000 -0.013 0.000 0.818 135 A HN 0.469 nan 8.150 nan 0.000 0.445 136 G N -0.329 108.451 108.800 -0.035 0.000 2.402 136 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 136 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 136 G C 1.542 176.411 174.900 -0.052 0.000 1.162 136 G CA 0.975 46.034 45.100 -0.067 0.000 0.777 136 G HN 0.437 nan 8.290 nan 0.000 0.539 137 L N 0.052 121.263 121.223 -0.021 0.000 2.056 137 L HA -0.039 4.301 4.340 0.000 0.000 0.207 137 L C 2.851 179.806 176.870 0.141 0.000 1.078 137 L CA 1.175 56.000 54.840 -0.024 0.000 0.749 137 L CB -0.483 41.474 42.059 -0.171 0.000 0.901 137 L HN 0.291 nan 8.230 nan 0.000 0.433 138 E N 0.219 120.479 120.200 0.099 0.000 2.110 138 E HA -0.272 4.078 4.350 0.000 0.000 0.193 138 E C 2.140 178.860 176.600 0.200 0.000 0.988 138 E CA 1.188 57.673 56.400 0.141 0.000 0.804 138 E CB -0.004 29.749 29.700 0.089 0.000 0.745 138 E HN 0.349 nan 8.360 nan 0.000 0.458 139 K N 0.183 120.673 120.400 0.150 0.000 2.062 139 K HA -0.158 4.162 4.320 0.000 0.000 0.205 139 K C 2.091 178.835 176.600 0.240 0.000 1.051 139 K CA 1.083 57.506 56.287 0.227 0.000 0.941 139 K CB 0.037 32.584 32.500 0.078 0.000 0.719 139 K HN 0.157 nan 8.250 nan 0.000 0.440 140 H N 0.151 119.350 119.070 0.215 0.000 2.387 140 H HA -0.098 4.458 4.556 0.000 0.000 0.299 140 H C 2.222 177.670 175.328 0.201 0.000 1.090 140 H CA 1.492 57.664 56.048 0.206 0.000 1.332 140 H CB -0.217 29.780 29.762 0.391 0.000 1.386 140 H HN 0.024 nan 8.280 nan 0.000 0.516 141 V N 0.647 120.804 119.914 0.406 0.000 2.332 141 V HA -0.257 3.863 4.120 0.000 0.000 0.248 141 V C 2.389 178.630 176.094 0.244 0.000 1.055 141 V CA 1.882 64.365 62.300 0.305 0.000 1.038 141 V CB -0.665 31.333 31.823 0.291 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 W N 0.670 122.049 121.300 0.131 0.000 2.355 142 W HA -0.217 4.443 4.660 0.000 0.000 0.309 142 W C 2.223 178.804 176.519 0.103 0.000 1.206 142 W CA 1.906 59.308 57.345 0.095 0.000 1.284 142 W CB -0.559 28.942 29.460 0.067 0.000 1.145 142 W HN 0.177 nan 8.180 nan 0.000 0.502 143 M N 0.293 119.487 119.600 -0.677 0.000 2.117 143 M HA -0.201 4.279 4.480 0.000 0.000 0.262 143 M C 2.265 178.386 176.300 -0.300 0.000 1.065 143 M CA 1.911 56.711 55.300 -0.833 0.000 1.114 143 M CB -0.856 31.353 32.600 -0.652 0.000 1.361 143 M HN 0.077 nan 8.290 nan 0.000 0.408 144 L N -0.406 120.745 121.223 -0.120 0.000 2.093 144 L HA -0.176 4.164 4.340 0.000 0.000 0.208 144 L C 2.306 179.208 176.870 0.053 0.000 1.085 144 L CA 1.203 56.014 54.840 -0.049 0.000 0.755 144 L CB -0.610 41.420 42.059 -0.049 0.000 0.904 144 L HN 0.345 nan 8.230 nan 0.000 0.435 145 E N 0.140 120.373 120.200 0.055 0.000 2.107 145 E HA -0.172 4.178 4.350 0.000 0.000 0.191 145 E C 2.334 178.988 176.600 0.090 0.000 0.982 145 E CA 0.985 57.440 56.400 0.092 0.000 0.809 145 E CB -0.077 29.696 29.700 0.120 0.000 0.756 145 E HN 0.483 nan 8.360 nan 0.000 0.459 146 A N 1.089 123.940 122.820 0.052 0.000 1.902 146 A HA -0.201 4.119 4.320 0.000 0.000 0.217 146 A C 1.961 179.575 177.584 0.050 0.000 1.181 146 A CA 1.096 53.164 52.037 0.052 0.000 0.623 146 A CB -0.787 18.207 19.000 -0.011 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.443 147 F N 0.530 120.425 119.950 -0.091 0.000 2.161 147 F HA -0.143 4.384 4.527 0.000 0.000 0.300 147 F C 1.723 177.494 175.800 -0.049 0.000 1.089 147 F CA 1.768 59.719 58.000 -0.080 0.000 1.282 147 F CB -0.126 38.808 39.000 -0.110 0.000 1.010 147 F HN 0.136 nan 8.300 nan 0.000 0.485 148 L N -0.299 120.994 121.223 0.117 0.000 2.395 148 L HA -0.009 4.332 4.340 0.000 0.000 0.218 148 L C 1.168 178.012 176.870 -0.043 0.000 1.130 148 L CA 0.216 55.075 54.840 0.032 0.000 0.826 148 L CB -0.631 41.498 42.059 0.115 0.000 0.941 148 L HN 0.108 nan 8.230 nan 0.000 0.451 149 E N 0.000 120.181 120.200 -0.031 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 149 E CB 0.000 29.705 29.700 0.009 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440