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 2axt_1_O DATA FIRST_RESID 30 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EP 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.699 174.700 -0.002 0.000 1.109 30 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 31 L N 4.512 125.731 121.223 -0.008 0.000 2.453 31 L HA 0.754 5.094 4.340 0.000 0.000 0.272 31 L C 1.036 177.911 176.870 0.009 0.000 1.182 31 L CA 0.604 55.440 54.840 -0.007 0.000 0.858 31 L CB -0.822 41.226 42.059 -0.018 0.000 1.120 31 L HN 0.729 nan 8.230 nan 0.000 0.474 32 T N -0.657 113.907 114.554 0.018 0.000 2.780 32 T HA 0.402 4.752 4.350 0.000 0.000 0.263 32 T C 1.120 175.869 174.700 0.082 0.000 0.993 32 T CA 0.756 62.889 62.100 0.054 0.000 1.010 32 T CB 0.280 69.184 68.868 0.059 0.000 1.642 32 T HN 0.698 nan 8.240 nan 0.000 0.587 33 Y N 1.141 121.437 120.300 -0.006 0.000 2.130 33 Y HA 0.070 4.620 4.550 -0.000 0.000 0.287 33 Y C 1.918 177.815 175.900 -0.005 0.000 1.124 33 Y CA 1.833 59.929 58.100 -0.005 0.000 1.118 33 Y CB -0.836 37.621 38.460 -0.004 0.000 0.994 33 Y HN 0.668 nan 8.280 nan 0.000 0.497 34 D N -0.080 120.327 120.400 0.011 0.000 2.403 34 D HA -0.114 4.526 4.640 0.000 0.000 0.227 34 D C 1.127 177.372 176.300 -0.092 0.000 0.995 34 D CA 1.141 55.096 54.000 -0.074 0.000 0.928 34 D CB -0.090 40.720 40.800 0.017 0.000 0.887 34 D HN 0.363 nan 8.370 nan 0.000 0.529 35 D N -1.005 119.349 120.400 -0.077 0.000 2.338 35 D HA 0.161 4.801 4.640 0.000 0.000 0.208 35 D C 1.760 178.007 176.300 -0.089 0.000 0.997 35 D CA 0.295 54.258 54.000 -0.062 0.000 0.880 35 D CB 0.581 41.365 40.800 -0.026 0.000 0.980 35 D HN 0.246 nan 8.370 nan 0.000 0.509 36 I N -0.082 120.407 120.570 -0.135 0.000 3.616 36 I HA 0.011 4.181 4.170 0.000 0.000 0.296 36 I C 0.444 176.439 176.117 -0.203 0.000 1.226 36 I CA 0.058 61.277 61.300 -0.134 0.000 1.394 36 I CB 0.672 38.619 38.000 -0.088 0.000 1.171 36 I HN -0.315 nan 8.210 nan 0.000 0.442 37 V N 3.157 122.839 119.914 -0.387 0.000 2.742 37 V HA -0.110 4.010 4.120 0.000 0.000 0.302 37 V C 1.529 177.500 176.094 -0.204 0.000 1.133 37 V CA 1.794 63.844 62.300 -0.417 0.000 1.284 37 V CB -0.619 30.849 31.823 -0.592 0.000 0.850 37 V HN 0.801 nan 8.190 nan 0.000 0.494 38 G N 4.051 112.769 108.800 -0.137 0.000 2.347 38 G HA2 -0.374 3.586 3.960 0.000 0.000 0.247 38 G HA3 -0.374 3.586 3.960 0.000 0.000 0.247 38 G C 1.029 175.892 174.900 -0.061 0.000 1.037 38 G CA 1.145 46.197 45.100 -0.080 0.000 0.622 38 G HN 1.274 nan 8.290 nan 0.000 0.521 39 T N -0.798 113.713 114.554 -0.070 0.000 3.007 39 T HA 0.333 4.683 4.350 0.000 0.000 0.270 39 T C 2.667 177.345 174.700 -0.037 0.000 1.107 39 T CA 1.761 63.831 62.100 -0.050 0.000 1.118 39 T CB -0.372 68.465 68.868 -0.053 0.000 0.889 39 T HN 2.389 nan 8.240 nan 0.000 0.506 40 G N 0.980 109.758 108.800 -0.037 0.000 2.153 40 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 40 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 40 G C 0.618 175.510 174.900 -0.015 0.000 0.994 40 G CA 0.407 45.496 45.100 -0.019 0.000 0.698 40 G HN 0.559 nan 8.290 nan 0.000 0.521 41 L N -0.345 120.863 121.223 -0.025 0.000 2.418 41 L HA 0.182 4.522 4.340 0.000 0.000 0.218 41 L C 2.980 179.842 176.870 -0.013 0.000 1.125 41 L CA 1.113 55.940 54.840 -0.022 0.000 0.835 41 L CB -0.329 41.711 42.059 -0.033 0.000 0.953 41 L HN 0.428 nan 8.230 nan 0.000 0.454 42 A N -0.087 122.728 122.820 -0.008 0.000 2.172 42 A HA -0.203 4.117 4.320 0.000 0.000 0.216 42 A C 1.900 179.497 177.584 0.022 0.000 1.154 42 A CA 1.715 53.759 52.037 0.012 0.000 0.701 42 A CB -0.452 18.562 19.000 0.023 0.000 0.789 42 A HN 0.438 nan 8.150 nan 0.000 0.465 43 N N -0.380 118.332 118.700 0.021 0.000 2.439 43 N HA 0.007 4.747 4.740 0.000 0.000 0.176 43 N C 0.074 175.608 175.510 0.040 0.000 1.029 43 N CA 0.356 53.428 53.050 0.037 0.000 0.886 43 N CB 0.136 38.648 38.487 0.041 0.000 1.057 43 N HN 0.172 nan 8.380 nan 0.000 0.437 44 K N 0.939 121.352 120.400 0.022 0.000 2.326 44 K HA 0.202 4.522 4.320 0.000 0.000 0.275 44 K C 0.046 176.649 176.600 0.006 0.000 1.018 44 K CA -0.363 55.934 56.287 0.017 0.000 0.962 44 K CB 0.666 33.165 32.500 -0.003 0.000 0.953 44 K HN 0.276 nan 8.250 nan 0.000 0.475 45 c N -0.320 118.286 118.600 0.009 0.000 2.667 45 c HA 0.579 5.149 4.570 0.000 0.000 0.323 45 c C -2.678 171.356 174.090 -0.094 0.000 1.214 45 c CA -2.404 53.912 56.329 -0.022 0.000 1.721 45 c CB 0.694 43.227 42.510 0.038 0.000 2.275 45 c HN 0.653 nan 8.230 nan 0.000 0.491 46 P HA -0.024 nan 4.420 nan 0.000 0.262 46 P C -0.090 177.010 177.300 -0.333 0.000 1.110 46 P CA 1.394 64.198 63.100 -0.494 0.000 0.752 46 P CB 0.177 31.097 31.700 -1.300 0.000 0.695 47 T N 3.149 117.555 114.554 -0.246 0.000 2.942 47 T HA 0.675 5.025 4.350 0.000 0.000 0.289 47 T C -0.231 174.413 174.700 -0.093 0.000 1.044 47 T CA -0.717 61.307 62.100 -0.126 0.000 1.023 47 T CB 1.005 69.820 68.868 -0.089 0.000 1.123 47 T HN 0.147 nan 8.240 nan 0.000 0.512 48 L N 1.662 122.861 121.223 -0.040 0.000 2.372 48 L HA 0.463 4.803 4.340 0.000 0.000 0.273 48 L C 0.616 177.477 176.870 -0.016 0.000 0.989 48 L CA -1.045 53.790 54.840 -0.009 0.000 0.841 48 L CB 0.896 42.968 42.059 0.023 0.000 1.225 48 L HN 0.972 nan 8.230 nan 0.000 0.414 49 D N 1.990 122.380 120.400 -0.016 0.000 2.478 49 D HA -0.076 4.564 4.640 0.000 0.000 0.234 49 D C 0.230 176.526 176.300 -0.008 0.000 1.154 49 D CA -0.068 53.923 54.000 -0.014 0.000 0.874 49 D CB 0.594 41.387 40.800 -0.011 0.000 1.198 49 D HN 0.578 nan 8.370 nan 0.000 0.455 50 D N 1.059 121.454 120.400 -0.010 0.000 2.426 50 D HA 0.118 4.758 4.640 0.000 0.000 0.271 50 D C 0.556 176.856 176.300 -0.001 0.000 1.376 50 D CA 0.725 54.721 54.000 -0.006 0.000 1.149 50 D CB 0.184 40.980 40.800 -0.008 0.000 1.118 50 D HN 0.483 nan 8.370 nan 0.000 0.529 51 T N -0.504 114.052 114.554 0.004 0.000 3.172 51 T HA 0.174 4.524 4.350 0.000 0.000 0.261 51 T C 1.005 175.713 174.700 0.014 0.000 0.854 51 T CA 0.188 62.293 62.100 0.009 0.000 0.848 51 T CB 0.308 69.182 68.868 0.011 0.000 1.267 51 T HN 0.353 nan 8.240 nan 0.000 0.581 52 A N 1.721 124.550 122.820 0.014 0.000 2.071 52 A HA 0.392 4.712 4.320 0.000 0.000 0.448 52 A C 2.013 179.608 177.584 0.019 0.000 1.410 52 A CA 2.179 54.228 52.037 0.019 0.000 1.292 52 A CB -0.992 18.016 19.000 0.014 0.000 1.176 52 A HN 1.515 nan 8.150 nan 0.000 0.576 53 R N -2.628 117.885 120.500 0.021 0.000 3.892 53 R HA -0.095 4.245 4.340 0.000 0.000 0.441 53 R C 1.887 178.203 176.300 0.027 0.000 1.052 53 R CA 2.128 58.241 56.100 0.021 0.000 1.190 53 R CB -2.613 27.695 30.300 0.014 0.000 1.808 53 R HN 2.678 nan 8.270 nan 0.000 0.538 54 G N -1.468 107.353 108.800 0.035 0.000 2.447 54 G HA2 0.705 4.665 3.960 0.000 0.000 0.269 54 G HA3 0.705 4.665 3.960 0.000 0.000 0.269 54 G C 0.622 175.551 174.900 0.049 0.000 1.455 54 G CA 0.511 45.636 45.100 0.041 0.000 1.061 54 G HN 2.118 nan 8.290 nan 0.000 0.545 55 A N -1.914 120.941 122.820 0.059 0.000 2.509 55 A HA 0.478 4.798 4.320 0.000 0.000 0.282 55 A C -1.489 176.147 177.584 0.087 0.000 1.054 55 A CA -0.518 51.558 52.037 0.064 0.000 0.820 55 A CB 0.714 19.731 19.000 0.029 0.000 1.333 55 A HN 0.828 nan 8.150 nan 0.000 0.409 56 Y N 4.482 124.777 120.300 -0.008 0.000 2.556 56 Y HA 0.449 4.999 4.550 0.000 0.000 0.352 56 Y C -2.424 173.448 175.900 -0.046 0.000 1.006 56 Y CA -1.951 56.140 58.100 -0.015 0.000 1.277 56 Y CB 0.666 39.114 38.460 -0.019 0.000 1.136 56 Y HN 0.471 nan 8.280 nan 0.000 0.523 57 P HA -0.040 nan 4.420 nan 0.000 0.258 57 P C -0.222 176.877 177.300 -0.336 0.000 1.187 57 P CA 0.656 63.589 63.100 -0.279 0.000 0.767 57 P CB 0.216 31.771 31.700 -0.242 0.000 0.770 58 I N 2.251 122.706 120.570 -0.191 0.000 2.291 58 I HA 0.134 4.304 4.170 0.000 0.000 0.292 58 I C 1.374 177.464 176.117 -0.045 0.000 1.064 58 I CA -0.361 60.780 61.300 -0.265 0.000 1.269 58 I CB -0.136 37.742 38.000 -0.203 0.000 1.418 58 I HN 0.309 nan 8.210 nan 0.000 0.485 59 D N 3.617 124.125 120.400 0.180 0.000 2.144 59 D HA -0.195 4.445 4.640 0.000 0.000 0.199 59 D C 1.951 178.360 176.300 0.182 0.000 0.984 59 D CA 2.964 57.098 54.000 0.224 0.000 0.834 59 D CB 0.375 41.345 40.800 0.282 0.000 0.955 59 D HN 1.560 nan 8.370 nan 0.000 0.465 60 S N -2.974 112.880 115.700 0.256 0.000 2.025 60 S HA -0.369 4.101 4.470 0.000 0.000 0.231 60 S C 1.648 176.322 174.600 0.124 0.000 1.075 60 S CA 2.211 60.508 58.200 0.161 0.000 1.586 60 S CB -2.448 60.803 63.200 0.085 0.000 2.055 60 S HN 0.581 nan 8.310 nan 0.000 0.569 61 S N 0.893 116.656 115.700 0.104 0.000 2.575 61 S HA 0.633 5.103 4.470 0.000 0.000 0.215 61 S C 0.697 175.317 174.600 0.032 0.000 0.966 61 S CA 1.205 59.439 58.200 0.056 0.000 0.911 61 S CB -0.145 63.078 63.200 0.038 0.000 0.780 61 S HN 1.868 nan 8.310 nan 0.000 0.514 62 Q N 0.244 120.071 119.800 0.046 0.000 2.347 62 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 62 Q C -0.470 175.419 176.000 -0.185 0.000 1.064 62 Q CA -0.760 54.975 55.803 -0.113 0.000 0.800 62 Q CB 0.284 28.878 28.738 -0.240 0.000 1.304 62 Q HN 0.254 nan 8.270 nan 0.000 0.438 63 T N 2.955 117.387 114.554 -0.204 0.000 2.761 63 T HA 0.501 4.851 4.350 0.000 0.000 0.296 63 T C -0.682 173.879 174.700 -0.233 0.000 0.934 63 T CA 0.336 62.373 62.100 -0.106 0.000 1.091 63 T CB -0.490 68.350 68.868 -0.047 0.000 0.896 63 T HN 0.484 nan 8.240 nan 0.000 0.515 64 Y N 1.942 122.293 120.300 0.084 0.000 2.420 64 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 64 Y C 0.709 176.659 175.900 0.082 0.000 1.094 64 Y CA -1.112 57.046 58.100 0.096 0.000 1.126 64 Y CB 1.393 39.932 38.460 0.131 0.000 1.217 64 Y HN 0.472 nan 8.280 nan 0.000 0.462 65 R N 1.851 122.478 120.500 0.212 0.000 2.855 65 R HA 0.684 5.024 4.340 0.000 0.000 0.266 65 R C -1.888 174.470 176.300 0.097 0.000 1.034 65 R CA -0.790 55.400 56.100 0.151 0.000 0.944 65 R CB 1.550 31.908 30.300 0.096 0.000 1.219 65 R HN 0.809 nan 8.270 nan 0.000 0.474 66 I N 2.783 123.394 120.570 0.069 0.000 2.355 66 I HA 0.243 4.413 4.170 0.000 0.000 0.288 66 I C 0.997 177.084 176.117 -0.050 0.000 0.999 66 I CA -0.397 60.856 61.300 -0.078 0.000 1.163 66 I CB 1.865 39.685 38.000 -0.301 0.000 1.316 66 I HN 0.877 nan 8.210 nan 0.000 0.454 67 A N 6.959 129.741 122.820 -0.062 0.000 1.845 67 A HA -0.056 4.264 4.320 0.000 0.000 0.215 67 A C 1.315 178.879 177.584 -0.033 0.000 1.195 67 A CA 1.257 53.278 52.037 -0.027 0.000 0.616 67 A CB 0.073 19.064 19.000 -0.014 0.000 0.832 67 A HN 0.725 nan 8.150 nan 0.000 0.443 68 R N -0.629 119.827 120.500 -0.073 0.000 2.502 68 R HA 0.491 4.831 4.340 0.000 0.000 0.298 68 R C -2.158 174.065 176.300 -0.128 0.000 1.018 68 R CA -0.657 55.415 56.100 -0.047 0.000 0.899 68 R CB 1.166 31.496 30.300 0.050 0.000 1.181 68 R HN 0.305 nan 8.270 nan 0.000 0.444 69 L N 6.004 127.135 121.223 -0.153 0.000 2.298 69 L HA 0.487 4.827 4.340 0.000 0.000 0.284 69 L C -1.115 175.701 176.870 -0.091 0.000 1.013 69 L CA -0.521 54.187 54.840 -0.220 0.000 0.824 69 L CB 1.145 42.946 42.059 -0.431 0.000 1.221 69 L HN 0.766 nan 8.230 nan 0.000 0.418 70 c N 6.417 125.033 118.600 0.026 0.000 2.376 70 c HA 0.758 5.328 4.570 0.000 0.000 0.335 70 c C -0.581 173.564 174.090 0.091 0.000 1.229 70 c CA -0.858 55.515 56.329 0.073 0.000 1.867 70 c CB 0.501 43.106 42.510 0.159 0.000 2.319 70 c HN 0.859 nan 8.230 nan 0.000 0.515 71 L N 5.373 126.616 121.223 0.034 0.000 2.415 71 L HA 0.445 4.785 4.340 0.000 0.000 0.268 71 L C -0.429 176.582 176.870 0.235 0.000 0.984 71 L CA 0.005 54.855 54.840 0.016 0.000 0.853 71 L CB 1.351 43.185 42.059 -0.375 0.000 1.215 71 L HN 0.763 nan 8.230 nan 0.000 0.419 72 Q N 6.373 126.410 119.800 0.395 0.000 2.368 72 Q HA 0.416 4.756 4.340 0.000 0.000 0.256 72 Q C -2.427 173.777 176.000 0.340 0.000 0.980 72 Q CA -1.780 54.212 55.803 0.316 0.000 0.887 72 Q CB 1.755 30.607 28.738 0.190 0.000 1.221 72 Q HN 0.226 nan 8.270 nan 0.000 0.458 73 P HA 0.046 nan 4.420 nan 0.000 0.271 73 P C -0.520 176.694 177.300 -0.145 0.000 1.218 73 P CA 0.006 63.038 63.100 -0.115 0.000 0.780 73 P CB 1.772 33.255 31.700 -0.363 0.000 0.901 74 T N -0.328 114.037 114.554 -0.315 0.000 3.177 74 T HA 0.125 4.475 4.350 0.000 0.000 0.262 74 T C 0.064 174.654 174.700 -0.184 0.000 0.959 74 T CA 0.734 62.720 62.100 -0.189 0.000 0.996 74 T CB 0.167 68.921 68.868 -0.190 0.000 1.185 74 T HN 0.431 nan 8.240 nan 0.000 0.486 75 T N 1.806 116.152 114.554 -0.347 0.000 2.912 75 T HA 0.698 5.048 4.350 0.000 0.000 0.299 75 T C -1.773 172.693 174.700 -0.390 0.000 1.052 75 T CA -0.434 61.538 62.100 -0.214 0.000 0.996 75 T CB 1.542 70.317 68.868 -0.154 0.000 1.070 75 T HN 0.013 nan 8.240 nan 0.000 0.465 76 F N 2.224 122.138 119.950 -0.060 0.000 2.529 76 F HA 0.730 5.257 4.527 0.000 0.000 0.320 76 F C -0.729 175.085 175.800 0.023 0.000 1.118 76 F CA -1.015 56.965 58.000 -0.033 0.000 0.915 76 F CB 1.398 40.377 39.000 -0.036 0.000 1.161 76 F HN 0.223 nan 8.300 nan 0.000 0.445 77 L N 3.102 124.468 121.223 0.238 0.000 2.341 77 L HA 0.813 5.153 4.340 0.000 0.000 0.267 77 L C -0.822 176.263 176.870 0.357 0.000 1.009 77 L CA -0.897 54.101 54.840 0.264 0.000 0.819 77 L CB 2.154 44.369 42.059 0.261 0.000 1.323 77 L HN 0.291 nan 8.230 nan 0.000 0.425 78 V N 1.131 121.208 119.914 0.271 0.000 2.462 78 V HA 0.469 4.589 4.120 0.000 0.000 0.288 78 V C 0.213 176.282 176.094 -0.042 0.000 1.020 78 V CA -1.165 61.241 62.300 0.177 0.000 0.857 78 V CB 1.281 33.197 31.823 0.156 0.000 1.013 78 V HN 0.749 nan 8.190 nan 0.000 0.431 79 K N 2.540 122.670 120.400 -0.451 0.000 2.440 79 K HA 0.414 4.734 4.320 0.000 0.000 0.275 79 K C 0.583 176.978 176.600 -0.342 0.000 1.082 79 K CA 0.831 56.666 56.287 -0.752 0.000 1.135 79 K CB -0.588 31.195 32.500 -1.194 0.000 0.864 79 K HN 1.267 nan 8.250 nan 0.000 0.479 80 E N 3.927 123.991 120.200 -0.227 0.000 2.606 80 E HA 0.107 4.457 4.350 0.000 0.000 0.248 80 E C 0.092 176.580 176.600 -0.187 0.000 1.005 80 E CA -0.092 56.222 56.400 -0.143 0.000 0.946 80 E CB -0.276 29.370 29.700 -0.089 0.000 0.928 80 E HN 0.672 nan 8.360 nan 0.000 0.494 81 E N 2.934 123.000 120.200 -0.223 0.000 2.760 81 E HA -0.014 4.336 4.350 0.000 0.000 0.268 81 E C -1.791 174.717 176.600 -0.153 0.000 0.935 81 E CA -0.871 55.380 56.400 -0.248 0.000 0.960 81 E CB -0.032 29.513 29.700 -0.258 0.000 0.931 81 E HN 0.441 nan 8.360 nan 0.000 0.483 82 P HA -0.098 nan 4.420 nan 0.000 0.266 82 P C 0.504 177.762 177.300 -0.070 0.000 1.180 82 P CA 0.770 63.815 63.100 -0.091 0.000 0.765 82 P CB 0.410 32.065 31.700 -0.075 0.000 0.806 83 K N 0.854 121.222 120.400 -0.053 0.000 2.487 83 K HA 0.141 4.461 4.320 0.000 0.000 0.192 83 K C 1.312 177.893 176.600 -0.032 0.000 1.027 83 K CA 1.711 57.975 56.287 -0.039 0.000 1.054 83 K CB -1.446 31.035 32.500 -0.031 0.000 0.824 83 K HN 0.801 nan 8.250 nan 0.000 0.510 84 N N -2.327 116.354 118.700 -0.033 0.000 2.179 84 N HA -0.113 4.627 4.740 0.000 0.000 0.201 84 N C 1.140 176.638 175.510 -0.021 0.000 1.479 84 N CA 1.912 54.947 53.050 -0.025 0.000 3.393 84 N CB -1.940 36.535 38.487 -0.020 0.000 0.810 84 N HN 1.417 nan 8.380 nan 0.000 0.431 85 K N 1.316 121.704 120.400 -0.020 0.000 2.166 85 K HA 0.708 5.028 4.320 0.000 0.000 0.273 85 K C 0.957 177.546 176.600 -0.018 0.000 1.095 85 K CA 1.166 57.444 56.287 -0.016 0.000 0.985 85 K CB -1.422 31.070 32.500 -0.014 0.000 1.172 85 K HN 1.953 nan 8.250 nan 0.000 0.401 86 R N 1.598 122.088 120.500 -0.016 0.000 3.419 86 R HA 0.350 4.690 4.340 0.000 0.000 0.236 86 R C 0.823 177.116 176.300 -0.012 0.000 1.375 86 R CA 1.052 57.143 56.100 -0.015 0.000 0.977 86 R CB -1.402 28.891 30.300 -0.011 0.000 1.121 86 R HN 1.435 nan 8.270 nan 0.000 0.516 87 Q N 0.059 119.851 119.800 -0.015 0.000 2.719 87 Q HA 0.562 4.902 4.340 0.000 0.000 0.376 87 Q C 0.419 176.413 176.000 -0.011 0.000 0.856 87 Q CA 0.744 56.540 55.803 -0.010 0.000 1.038 87 Q CB -0.718 28.014 28.738 -0.010 0.000 1.418 87 Q HN 2.346 nan 8.270 nan 0.000 0.395 88 E N -0.846 119.349 120.200 -0.009 0.000 2.912 88 E HA 0.148 4.498 4.350 0.000 0.000 0.194 88 E C 0.206 176.796 176.600 -0.016 0.000 1.990 88 E CA 0.697 57.094 56.400 -0.005 0.000 0.758 88 E CB -2.241 27.464 29.700 0.009 0.000 1.013 88 E HN 2.395 nan 8.360 nan 0.000 0.334 89 A N 1.510 124.305 122.820 -0.042 0.000 2.401 89 A HA 0.725 5.045 4.320 0.000 0.000 0.259 89 A C 0.708 178.243 177.584 -0.081 0.000 1.103 89 A CA 0.811 52.801 52.037 -0.077 0.000 0.789 89 A CB 0.403 19.327 19.000 -0.127 0.000 1.035 89 A HN 2.068 nan 8.150 nan 0.000 0.491 90 E N 0.967 121.128 120.200 -0.065 0.000 2.243 90 E HA 0.670 5.020 4.350 0.000 0.000 0.260 90 E C -1.211 175.348 176.600 -0.067 0.000 0.985 90 E CA -0.752 55.651 56.400 0.005 0.000 0.858 90 E CB 0.615 30.351 29.700 0.059 0.000 1.210 90 E HN 0.574 nan 8.360 nan 0.000 0.411 91 F N 0.799 120.759 119.950 0.017 0.000 2.390 91 F HA 0.413 4.940 4.527 0.000 0.000 0.361 91 F C 0.187 176.002 175.800 0.025 0.000 1.124 91 F CA -0.523 57.492 58.000 0.026 0.000 1.149 91 F CB 1.309 40.327 39.000 0.029 0.000 1.160 91 F HN 0.269 nan 8.300 nan 0.000 0.501 92 V N 5.576 125.574 119.914 0.141 0.000 2.716 92 V HA 0.404 4.524 4.120 0.000 0.000 0.304 92 V C -1.856 174.306 176.094 0.114 0.000 1.053 92 V CA -1.918 60.443 62.300 0.101 0.000 0.984 92 V CB 1.389 33.244 31.823 0.053 0.000 1.021 92 V HN 0.503 nan 8.190 nan 0.000 0.467 93 P HA 0.296 nan 4.420 nan 0.000 0.274 93 P C -0.667 176.677 177.300 0.073 0.000 1.237 93 P CA 0.032 63.181 63.100 0.082 0.000 0.793 93 P CB 1.098 32.832 31.700 0.056 0.000 0.977 94 T N -3.626 110.976 114.554 0.080 0.000 2.883 94 T HA 0.720 5.070 4.350 0.000 0.000 0.301 94 T C -0.359 174.363 174.700 0.035 0.000 1.158 94 T CA -0.894 61.235 62.100 0.049 0.000 1.007 94 T CB 0.859 69.752 68.868 0.043 0.000 1.186 94 T HN 0.491 nan 8.240 nan 0.000 0.499 95 K N 1.283 121.684 120.400 0.002 0.000 2.201 95 K HA 0.684 5.004 4.320 0.000 0.000 0.278 95 K C -0.202 176.372 176.600 -0.044 0.000 1.027 95 K CA -0.868 55.415 56.287 -0.007 0.000 0.909 95 K CB 0.673 33.167 32.500 -0.010 0.000 1.062 95 K HN 0.840 nan 8.250 nan 0.000 0.465 96 L N 4.092 125.291 121.223 -0.041 0.000 2.342 96 L HA 0.216 4.556 4.340 0.000 0.000 0.285 96 L C 1.051 177.880 176.870 -0.068 0.000 1.095 96 L CA 0.091 54.875 54.840 -0.093 0.000 0.843 96 L CB 0.828 42.855 42.059 -0.053 0.000 1.201 96 L HN 0.494 nan 8.230 nan 0.000 0.445 97 V N 4.316 124.178 119.914 -0.085 0.000 3.306 97 V HA -0.035 4.085 4.120 0.000 0.000 0.264 97 V C 1.364 177.433 176.094 -0.043 0.000 1.149 97 V CA 1.477 63.743 62.300 -0.056 0.000 1.143 97 V CB -0.298 31.491 31.823 -0.058 0.000 0.767 97 V HN 0.999 nan 8.190 nan 0.000 0.476 98 T N -0.314 114.208 114.554 -0.053 0.000 3.057 98 T HA 0.389 4.739 4.350 0.000 0.000 0.312 98 T C 0.600 175.291 174.700 -0.015 0.000 1.227 98 T CA -0.473 61.611 62.100 -0.028 0.000 0.929 98 T CB 0.683 69.534 68.868 -0.028 0.000 1.986 98 T HN 0.170 nan 8.240 nan 0.000 0.579 99 R N 0.588 121.087 120.500 -0.002 0.000 3.237 99 R HA 0.400 4.740 4.340 0.000 0.000 0.193 99 R C -0.174 176.137 176.300 0.020 0.000 1.551 99 R CA -0.544 55.560 56.100 0.007 0.000 0.855 99 R CB -0.337 29.968 30.300 0.008 0.000 2.062 99 R HN 0.512 nan 8.270 nan 0.000 0.507 100 E N 1.470 121.685 120.200 0.024 0.000 2.232 100 E HA 0.170 4.520 4.350 0.000 0.000 0.296 100 E C -0.678 175.947 176.600 0.042 0.000 1.372 100 E CA 0.040 56.463 56.400 0.038 0.000 1.527 100 E CB 0.200 29.917 29.700 0.029 0.000 1.424 100 E HN 0.314 nan 8.360 nan 0.000 0.485 101 T N -0.471 114.111 114.554 0.047 0.000 3.355 101 T HA 0.015 4.365 4.350 0.000 0.000 0.276 101 T C 1.362 176.107 174.700 0.075 0.000 1.003 101 T CA -0.105 62.020 62.100 0.042 0.000 0.943 101 T CB 0.304 69.186 68.868 0.025 0.000 1.158 101 T HN 0.383 nan 8.240 nan 0.000 0.513 102 T N -2.099 112.528 114.554 0.122 0.000 3.023 102 T HA 0.181 4.531 4.350 0.000 0.000 0.249 102 T C 1.154 176.023 174.700 0.281 0.000 1.050 102 T CA -0.136 62.096 62.100 0.221 0.000 1.088 102 T CB 0.039 69.072 68.868 0.274 0.000 0.946 102 T HN 0.133 nan 8.240 nan 0.000 0.480 103 S N 1.951 117.766 115.700 0.191 0.000 2.560 103 S HA 0.418 4.888 4.470 0.000 0.000 0.284 103 S C -0.027 174.637 174.600 0.107 0.000 1.327 103 S CA -0.459 57.851 58.200 0.184 0.000 1.055 103 S CB 0.145 63.419 63.200 0.123 0.000 0.868 103 S HN 0.374 nan 8.310 nan 0.000 0.506 104 L N 3.203 124.472 121.223 0.077 0.000 2.295 104 L HA 0.619 4.959 4.340 0.000 0.000 0.285 104 L C 0.201 177.055 176.870 -0.026 0.000 1.035 104 L CA -0.419 54.389 54.840 -0.053 0.000 0.806 104 L CB 0.992 42.933 42.059 -0.196 0.000 1.214 104 L HN 0.585 nan 8.230 nan 0.000 0.426 105 D N 1.272 121.655 120.400 -0.029 0.000 2.643 105 D HA 0.184 4.824 4.640 0.000 0.000 0.283 105 D C -0.275 176.022 176.300 -0.005 0.000 1.242 105 D CA -0.277 53.722 54.000 -0.002 0.000 0.863 105 D CB 2.120 42.933 40.800 0.023 0.000 1.382 105 D HN 0.487 nan 8.370 nan 0.000 0.444 106 Q N -0.533 119.273 119.800 0.011 0.000 2.324 106 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 106 Q C -0.181 175.825 176.000 0.009 0.000 0.645 106 Q CA 0.791 56.602 55.803 0.013 0.000 1.377 106 Q CB -1.300 27.446 28.738 0.013 0.000 1.486 106 Q HN 0.499 nan 8.270 nan 0.000 0.796 107 I N 1.899 122.464 120.570 -0.008 0.000 2.710 107 I HA -0.058 4.112 4.170 0.000 0.000 0.286 107 I C 0.892 177.030 176.117 0.034 0.000 1.181 107 I CA 0.957 62.263 61.300 0.010 0.000 1.430 107 I CB 0.233 38.217 38.000 -0.026 0.000 1.367 107 I HN 0.225 nan 8.210 nan 0.000 0.577 108 Q N 5.437 125.308 119.800 0.119 0.000 2.626 108 Q HA 0.843 5.183 4.340 0.000 0.000 0.300 108 Q C -0.883 175.283 176.000 0.277 0.000 0.988 108 Q CA -0.985 54.914 55.803 0.160 0.000 0.761 108 Q CB 2.901 31.685 28.738 0.077 0.000 1.494 108 Q HN 0.767 nan 8.270 nan 0.000 0.439 109 G N 0.492 109.479 108.800 0.310 0.000 2.336 109 G HA2 0.220 4.180 3.960 0.000 0.000 0.300 109 G HA3 0.220 4.180 3.960 0.000 0.000 0.300 109 G C -1.841 173.207 174.900 0.247 0.000 1.375 109 G CA -0.406 44.806 45.100 0.186 0.000 0.885 109 G HN 0.909 nan 8.290 nan 0.000 0.599 110 E N -0.511 119.748 120.200 0.097 0.000 2.316 110 E HA 0.454 4.804 4.350 0.000 0.000 0.275 110 E C -0.278 176.443 176.600 0.203 0.000 1.029 110 E CA -0.776 55.702 56.400 0.130 0.000 0.871 110 E CB 1.829 31.567 29.700 0.064 0.000 1.022 110 E HN 0.542 nan 8.360 nan 0.000 0.418 111 L N 3.965 125.343 121.223 0.257 0.000 2.328 111 L HA 0.207 4.547 4.340 0.000 0.000 0.280 111 L C -0.115 176.891 176.870 0.226 0.000 1.111 111 L CA -0.183 54.830 54.840 0.287 0.000 0.909 111 L CB -0.045 42.168 42.059 0.257 0.000 1.277 111 L HN 0.607 nan 8.230 nan 0.000 0.433 112 K N 3.326 123.827 120.400 0.169 0.000 2.401 112 K HA 0.248 4.568 4.320 0.000 0.000 0.278 112 K C -0.893 175.785 176.600 0.129 0.000 1.018 112 K CA -0.261 56.102 56.287 0.128 0.000 0.981 112 K CB 0.681 33.227 32.500 0.077 0.000 0.933 112 K HN 0.464 nan 8.250 nan 0.000 0.477 113 V N 6.341 126.331 119.914 0.126 0.000 2.220 113 V HA 0.079 4.199 4.120 0.000 0.000 0.265 113 V C -0.014 176.123 176.094 0.071 0.000 1.078 113 V CA -0.873 61.489 62.300 0.103 0.000 0.872 113 V CB -0.281 31.625 31.823 0.138 0.000 1.121 113 V HN 0.900 nan 8.190 nan 0.000 0.460 114 N N 1.699 120.430 118.700 0.052 0.000 2.408 114 N HA 0.315 5.055 4.740 0.000 0.000 0.260 114 N C 0.560 176.086 175.510 0.027 0.000 1.242 114 N CA -0.405 52.667 53.050 0.036 0.000 0.959 114 N CB 0.820 39.324 38.487 0.028 0.000 1.201 114 N HN 0.480 nan 8.380 nan 0.000 0.511 115 S N -0.394 115.318 115.700 0.021 0.000 2.594 115 S HA -0.175 4.295 4.470 0.000 0.000 0.259 115 S C 0.338 174.943 174.600 0.008 0.000 1.399 115 S CA 0.672 58.881 58.200 0.015 0.000 0.985 115 S CB -0.363 62.843 63.200 0.011 0.000 0.870 115 S HN 1.072 nan 8.310 nan 0.000 0.542 116 D N -2.526 117.877 120.400 0.005 0.000 2.882 116 D HA -0.115 4.525 4.640 0.000 0.000 0.229 116 D C 0.947 177.243 176.300 -0.007 0.000 1.167 116 D CA 2.006 56.005 54.000 -0.002 0.000 0.759 116 D CB -1.887 38.910 40.800 -0.004 0.000 1.088 116 D HN 1.883 nan 8.370 nan 0.000 0.425 117 G N -0.968 107.830 108.800 -0.003 0.000 2.284 117 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 117 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 117 G C 0.536 175.421 174.900 -0.024 0.000 0.980 117 G CA 1.425 46.519 45.100 -0.010 0.000 0.631 117 G HN 1.755 nan 8.290 nan 0.000 0.548 118 S N 0.242 115.926 115.700 -0.026 0.000 2.562 118 S HA 0.634 5.104 4.470 0.000 0.000 0.281 118 S C 0.308 174.892 174.600 -0.027 0.000 1.333 118 S CA -0.570 57.603 58.200 -0.045 0.000 1.052 118 S CB 1.578 64.754 63.200 -0.039 0.000 0.884 118 S HN 0.601 nan 8.310 nan 0.000 0.506 119 L N 2.177 123.367 121.223 -0.056 0.000 2.343 119 L HA 0.538 4.878 4.340 0.000 0.000 0.275 119 L C 0.275 177.191 176.870 0.075 0.000 1.056 119 L CA -0.463 54.386 54.840 0.014 0.000 0.804 119 L CB 1.834 43.897 42.059 0.007 0.000 1.203 119 L HN 0.714 nan 8.230 nan 0.000 0.440 120 T N 2.366 117.010 114.554 0.149 0.000 2.890 120 T HA 0.329 4.679 4.350 0.000 0.000 0.295 120 T C -0.921 173.922 174.700 0.237 0.000 0.993 120 T CA -0.341 61.866 62.100 0.177 0.000 0.979 120 T CB 0.623 69.544 68.868 0.089 0.000 0.967 120 T HN 0.242 nan 8.240 nan 0.000 0.441 121 F N 5.348 125.386 119.950 0.146 0.000 2.396 121 F HA 0.662 5.189 4.527 -0.000 0.000 0.343 121 F C -0.722 175.089 175.800 0.018 0.000 1.104 121 F CA -0.944 57.088 58.000 0.052 0.000 1.161 121 F CB 0.732 39.699 39.000 -0.054 0.000 1.146 121 F HN 0.232 nan 8.300 nan 0.000 0.522 122 V N 6.236 125.612 119.914 -0.896 0.000 2.376 122 V HA 0.192 4.312 4.120 0.000 0.000 0.287 122 V C -0.094 175.287 176.094 -1.189 0.000 1.015 122 V CA -1.008 60.801 62.300 -0.819 0.000 0.834 122 V CB 1.109 32.734 31.823 -0.330 0.000 1.001 122 V HN 0.685 nan 8.190 nan 0.000 0.428 123 E N 3.616 123.117 120.200 -1.164 0.000 2.415 123 E HA 0.198 4.548 4.350 0.000 0.000 0.260 123 E C 0.886 177.333 176.600 -0.255 0.000 1.016 123 E CA 0.880 56.925 56.400 -0.591 0.000 0.924 123 E CB 1.567 31.117 29.700 -0.251 0.000 0.961 123 E HN 0.910 nan 8.360 nan 0.000 0.459 124 E N 3.893 124.028 120.200 -0.107 0.000 2.256 124 E HA 0.050 4.400 4.350 0.000 0.000 0.198 124 E C 0.349 176.939 176.600 -0.017 0.000 0.908 124 E CA 0.826 57.193 56.400 -0.056 0.000 0.915 124 E CB 0.383 30.068 29.700 -0.025 0.000 0.890 124 E HN 0.616 nan 8.360 nan 0.000 0.484 125 D N -3.907 116.502 120.400 0.014 0.000 2.742 125 D HA 0.509 5.149 4.640 0.000 0.000 0.262 125 D C -0.253 176.067 176.300 0.034 0.000 1.240 125 D CA 0.825 54.838 54.000 0.020 0.000 0.752 125 D CB 1.326 42.136 40.800 0.016 0.000 1.290 125 D HN 0.763 nan 8.370 nan 0.000 0.420 126 G N 0.064 108.886 108.800 0.036 0.000 2.369 126 G HA2 0.162 4.122 3.960 0.000 0.000 0.293 126 G HA3 0.162 4.122 3.960 0.000 0.000 0.293 126 G C -1.097 173.829 174.900 0.044 0.000 1.301 126 G CA -0.677 44.442 45.100 0.032 0.000 0.913 126 G HN 0.528 nan 8.290 nan 0.000 0.540 127 I N 2.097 122.677 120.570 0.016 0.000 2.270 127 I HA 0.151 4.321 4.170 0.000 0.000 0.294 127 I C 0.396 176.493 176.117 -0.033 0.000 1.164 127 I CA -0.161 61.135 61.300 -0.007 0.000 1.680 127 I CB 0.103 38.073 38.000 -0.050 0.000 1.494 127 I HN 0.490 nan 8.210 nan 0.000 0.767 128 D N 5.558 125.988 120.400 0.050 0.000 2.706 128 D HA 0.100 4.740 4.640 0.000 0.000 0.236 128 D C -0.267 176.081 176.300 0.080 0.000 1.231 128 D CA -0.304 53.692 54.000 -0.007 0.000 0.828 128 D CB -0.189 40.603 40.800 -0.012 0.000 1.015 128 D HN 0.341 nan 8.370 nan 0.000 0.484 129 F N -2.123 117.740 119.950 -0.144 0.000 2.714 129 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 129 F C -2.260 173.527 175.800 -0.021 0.000 1.104 129 F CA -0.869 57.061 58.000 -0.115 0.000 1.005 129 F CB 0.972 39.936 39.000 -0.061 0.000 1.268 129 F HN -0.213 nan 8.300 nan 0.000 0.449 130 Q N 3.731 123.455 119.800 -0.126 0.000 2.268 130 Q HA 0.373 4.713 4.340 0.000 0.000 0.266 130 Q C -3.042 173.051 176.000 0.155 0.000 1.006 130 Q CA -1.649 54.075 55.803 -0.131 0.000 0.824 130 Q CB 3.418 32.157 28.738 0.001 0.000 1.306 130 Q HN 0.516 nan 8.270 nan 0.000 0.424 131 P HA 0.208 nan 4.420 nan 0.000 0.281 131 P C -0.478 176.952 177.300 0.216 0.000 1.286 131 P CA -0.150 63.127 63.100 0.296 0.000 0.772 131 P CB 0.920 32.741 31.700 0.202 0.000 0.862 132 V N 4.317 124.342 119.914 0.186 0.000 2.715 132 V HA 0.518 4.638 4.120 0.000 0.000 0.310 132 V C 0.348 176.391 176.094 -0.085 0.000 1.054 132 V CA -0.202 62.100 62.300 0.003 0.000 0.928 132 V CB 2.319 34.077 31.823 -0.109 0.000 1.007 132 V HN 0.487 nan 8.190 nan 0.000 0.437 133 T N 3.212 117.679 114.554 -0.145 0.000 2.881 133 T HA 0.565 4.915 4.350 0.000 0.000 0.291 133 T C -0.718 173.858 174.700 -0.207 0.000 0.990 133 T CA -0.431 61.574 62.100 -0.160 0.000 0.976 133 T CB 1.449 70.269 68.868 -0.081 0.000 0.970 133 T HN 0.726 nan 8.240 nan 0.000 0.438 134 V N 2.063 121.841 119.914 -0.227 0.000 2.604 134 V HA 0.681 4.801 4.120 0.000 0.000 0.305 134 V C -0.411 175.606 176.094 -0.127 0.000 1.043 134 V CA -1.124 61.055 62.300 -0.202 0.000 0.888 134 V CB 1.766 33.435 31.823 -0.256 0.000 0.995 134 V HN 0.838 nan 8.190 nan 0.000 0.429 135 Q N 3.795 123.541 119.800 -0.091 0.000 2.279 135 Q HA 0.522 4.862 4.340 0.000 0.000 0.256 135 Q C -0.396 175.577 176.000 -0.046 0.000 0.937 135 Q CA -0.279 55.484 55.803 -0.066 0.000 0.933 135 Q CB 1.404 30.113 28.738 -0.049 0.000 1.189 135 Q HN 0.920 nan 8.270 nan 0.000 0.417 136 M N 2.718 122.291 119.600 -0.044 0.000 2.291 136 M HA 0.309 4.789 4.480 0.000 0.000 0.324 136 M C 1.008 177.303 176.300 -0.009 0.000 1.148 136 M CA 0.088 55.377 55.300 -0.018 0.000 1.104 136 M CB 1.126 33.717 32.600 -0.014 0.000 1.483 136 M HN 0.994 nan 8.290 nan 0.000 0.467 137 A N 2.942 125.765 122.820 0.005 0.000 1.883 137 A HA -0.231 4.089 4.320 0.000 0.000 0.222 137 A C 1.658 179.241 177.584 -0.001 0.000 1.339 137 A CA 2.731 54.771 52.037 0.005 0.000 0.692 137 A CB -2.045 16.962 19.000 0.012 0.000 0.845 137 A HN 1.076 nan 8.150 nan 0.000 0.467 138 G N -2.609 106.191 108.800 -0.001 0.000 2.844 138 G HA2 0.145 4.105 3.960 0.000 0.000 0.211 138 G HA3 0.145 4.105 3.960 0.000 0.000 0.211 138 G C 1.276 176.169 174.900 -0.011 0.000 1.368 138 G CA 1.749 46.846 45.100 -0.005 0.000 0.815 138 G HN 1.453 nan 8.290 nan 0.000 0.649 139 G N -1.360 107.429 108.800 -0.018 0.000 2.316 139 G HA2 0.219 4.179 3.960 0.000 0.000 0.196 139 G HA3 0.219 4.179 3.960 0.000 0.000 0.196 139 G C 0.410 175.286 174.900 -0.040 0.000 1.478 139 G CA 0.334 45.419 45.100 -0.025 0.000 0.595 139 G HN 0.477 nan 8.290 nan 0.000 1.111 140 E N 0.287 120.457 120.200 -0.050 0.000 2.599 140 E HA 0.013 4.363 4.350 0.000 0.000 0.277 140 E C -0.286 176.256 176.600 -0.096 0.000 1.168 140 E CA 0.832 57.180 56.400 -0.086 0.000 1.074 140 E CB 0.255 29.888 29.700 -0.111 0.000 1.062 140 E HN 0.170 nan 8.360 nan 0.000 0.472 141 R N 1.074 121.496 120.500 -0.130 0.000 2.500 141 R HA 0.303 4.643 4.340 0.000 0.000 0.299 141 R C -1.202 174.990 176.300 -0.181 0.000 1.038 141 R CA -0.706 55.318 56.100 -0.127 0.000 0.903 141 R CB 0.754 30.997 30.300 -0.095 0.000 1.177 141 R HN 0.251 nan 8.270 nan 0.000 0.455 142 I N 5.384 125.839 120.570 -0.193 0.000 2.307 142 I HA 0.225 4.395 4.170 0.000 0.000 0.287 142 I C -2.030 173.954 176.117 -0.222 0.000 1.054 142 I CA -2.404 58.758 61.300 -0.230 0.000 1.218 142 I CB 1.096 38.972 38.000 -0.206 0.000 1.398 142 I HN 0.279 nan 8.210 nan 0.000 0.475 143 P HA 0.391 nan 4.420 nan 0.000 0.297 143 P C -1.023 175.999 177.300 -0.464 0.000 1.319 143 P CA -0.443 62.404 63.100 -0.421 0.000 0.810 143 P CB 1.273 32.589 31.700 -0.640 0.000 0.947 144 L N 1.514 122.594 121.223 -0.238 0.000 2.283 144 L HA 0.703 5.043 4.340 0.000 0.000 0.259 144 L C -0.720 176.251 176.870 0.168 0.000 1.027 144 L CA -1.497 53.320 54.840 -0.039 0.000 0.828 144 L CB 1.749 43.870 42.059 0.102 0.000 1.380 144 L HN 0.074 nan 8.230 nan 0.000 0.425 145 L N 2.089 123.482 121.223 0.283 0.000 2.603 145 L HA 0.401 4.741 4.340 0.000 0.000 0.242 145 L C -0.489 176.608 176.870 0.378 0.000 1.169 145 L CA -0.343 54.725 54.840 0.381 0.000 1.029 145 L CB 0.188 42.456 42.059 0.348 0.000 1.361 145 L HN 0.538 nan 8.230 nan 0.000 0.439 146 F N 2.829 122.926 119.950 0.245 0.000 2.514 146 F HA 0.290 4.817 4.527 0.000 0.000 0.399 146 F C 0.489 176.382 175.800 0.154 0.000 1.011 146 F CA 0.808 58.945 58.000 0.228 0.000 1.109 146 F CB -0.152 39.019 39.000 0.285 0.000 0.980 146 F HN 0.503 nan 8.300 nan 0.000 0.538 147 T N 4.159 118.529 114.554 -0.305 0.000 2.762 147 T HA 0.607 4.957 4.350 0.000 0.000 0.301 147 T C -0.607 173.600 174.700 -0.823 0.000 1.299 147 T CA -0.037 61.796 62.100 -0.445 0.000 1.005 147 T CB 1.175 70.017 68.868 -0.044 0.000 1.377 147 T HN 0.861 nan 8.240 nan 0.000 0.504 148 V N -0.294 119.170 119.914 -0.751 0.000 3.187 148 V HA 0.535 4.655 4.120 0.000 0.000 0.402 148 V C 0.064 175.923 176.094 -0.391 0.000 1.457 148 V CA -0.782 60.903 62.300 -1.025 0.000 1.409 148 V CB -0.375 30.985 31.823 -0.772 0.000 1.218 148 V HN 0.738 nan 8.190 nan 0.000 0.595 149 K N 2.233 122.532 120.400 -0.168 0.000 2.485 149 K HA 0.170 4.490 4.320 0.000 0.000 0.277 149 K C 0.525 177.145 176.600 0.034 0.000 0.990 149 K CA 0.687 56.957 56.287 -0.029 0.000 0.994 149 K CB 0.034 32.539 32.500 0.007 0.000 0.906 149 K HN 0.530 nan 8.250 nan 0.000 0.488 150 N N 0.768 119.465 118.700 -0.005 0.000 2.708 150 N HA -0.227 4.513 4.740 0.000 0.000 0.249 150 N C -0.484 175.033 175.510 0.012 0.000 1.097 150 N CA 0.602 53.646 53.050 -0.010 0.000 0.710 150 N CB -1.295 37.200 38.487 0.014 0.000 1.032 150 N HN 0.392 nan 8.380 nan 0.000 0.551 151 L N -0.142 121.079 121.223 -0.003 0.000 2.461 151 L HA 0.424 4.764 4.340 0.000 0.000 0.272 151 L C 0.189 177.022 176.870 -0.063 0.000 1.197 151 L CA -0.005 54.862 54.840 0.045 0.000 0.836 151 L CB 1.251 43.325 42.059 0.025 0.000 1.105 151 L HN -0.020 nan 8.230 nan 0.000 0.477 152 V N 5.835 125.755 119.914 0.011 0.000 2.568 152 V HA 0.773 4.893 4.120 0.000 0.000 0.276 152 V C -0.486 175.655 176.094 0.077 0.000 1.002 152 V CA 0.236 62.518 62.300 -0.030 0.000 0.879 152 V CB 1.038 32.835 31.823 -0.043 0.000 1.040 152 V HN 1.156 nan 8.190 nan 0.000 0.457 153 A N 5.014 127.929 122.820 0.159 0.000 2.324 153 A HA 0.986 5.306 4.320 0.000 0.000 0.330 153 A C 0.134 177.901 177.584 0.305 0.000 1.165 153 A CA 0.013 52.191 52.037 0.237 0.000 0.813 153 A CB 1.621 20.783 19.000 0.270 0.000 1.197 153 A HN 1.306 nan 8.150 nan 0.000 0.484 154 S N 0.452 116.281 115.700 0.214 0.000 2.715 154 S HA 0.892 5.362 4.470 0.000 0.000 0.307 154 S C 0.010 174.589 174.600 -0.035 0.000 1.119 154 S CA -0.064 58.207 58.200 0.119 0.000 0.937 154 S CB 1.481 64.715 63.200 0.057 0.000 1.150 154 S HN 1.301 nan 8.310 nan 0.000 0.521 155 T N -1.646 112.796 114.554 -0.187 0.000 2.883 155 T HA 0.532 4.882 4.350 0.000 0.000 0.284 155 T C -0.681 173.921 174.700 -0.163 0.000 1.041 155 T CA -1.024 60.890 62.100 -0.310 0.000 1.007 155 T CB 0.640 69.155 68.868 -0.588 0.000 1.220 155 T HN 0.530 nan 8.240 nan 0.000 0.552 156 Q N 1.223 120.931 119.800 -0.152 0.000 2.386 156 Q HA 0.220 4.560 4.340 0.000 0.000 0.282 156 Q C -2.284 173.669 176.000 -0.079 0.000 1.050 156 Q CA -1.032 54.718 55.803 -0.090 0.000 0.918 156 Q CB -0.257 28.434 28.738 -0.077 0.000 1.266 156 Q HN 0.453 nan 8.270 nan 0.000 0.423 157 P HA -0.074 nan 4.420 nan 0.000 0.270 157 P C -0.025 177.252 177.300 -0.038 0.000 1.223 157 P CA -0.027 63.050 63.100 -0.038 0.000 0.785 157 P CB 0.435 32.121 31.700 -0.024 0.000 0.923 158 N N -0.663 118.019 118.700 -0.031 0.000 2.663 158 N HA -0.182 4.558 4.740 0.000 0.000 0.263 158 N C -1.284 174.204 175.510 -0.037 0.000 1.109 158 N CA 0.883 53.917 53.050 -0.027 0.000 0.701 158 N CB -1.452 37.022 38.487 -0.021 0.000 0.879 158 N HN 0.280 nan 8.380 nan 0.000 0.550 159 V N 0.731 120.617 119.914 -0.046 0.000 2.370 159 V HA 0.662 4.782 4.120 0.000 0.000 0.279 159 V C 0.728 176.795 176.094 -0.045 0.000 1.029 159 V CA 0.359 62.624 62.300 -0.059 0.000 0.870 159 V CB 1.653 33.420 31.823 -0.093 0.000 0.984 159 V HN 0.359 nan 8.190 nan 0.000 0.451 160 T N 3.785 118.317 114.554 -0.037 0.000 2.881 160 T HA 0.728 5.078 4.350 0.000 0.000 0.291 160 T C 0.342 175.024 174.700 -0.029 0.000 0.990 160 T CA 0.292 62.372 62.100 -0.033 0.000 0.976 160 T CB 0.914 69.767 68.868 -0.024 0.000 0.970 160 T HN 2.404 nan 8.240 nan 0.000 0.438 161 S N 2.934 118.612 115.700 -0.036 0.000 3.394 161 S HA -0.131 4.339 4.470 0.000 0.000 0.490 161 S C 0.315 174.931 174.600 0.026 0.000 0.702 161 S CA -0.104 58.090 58.200 -0.011 0.000 1.358 161 S CB -1.568 61.620 63.200 -0.020 0.000 1.128 161 S HN 0.779 nan 8.310 nan 0.000 0.775 162 I N 2.858 123.471 120.570 0.073 0.000 2.821 162 I HA 0.192 4.362 4.170 0.000 0.000 0.294 162 I C 1.096 177.254 176.117 0.068 0.000 1.210 162 I CA 0.915 62.254 61.300 0.064 0.000 1.430 162 I CB 0.724 38.784 38.000 0.100 0.000 1.356 162 I HN 0.791 nan 8.210 nan 0.000 0.563 163 T N 2.851 117.430 114.554 0.042 0.000 2.864 163 T HA 0.210 4.560 4.350 0.000 0.000 0.289 163 T C 1.035 175.763 174.700 0.046 0.000 1.082 163 T CA -0.515 61.610 62.100 0.042 0.000 1.009 163 T CB 1.749 70.630 68.868 0.023 0.000 1.234 163 T HN 0.643 nan 8.240 nan 0.000 0.526 164 T N 2.011 116.590 114.554 0.041 0.000 2.969 164 T HA -0.015 4.335 4.350 0.000 0.000 0.271 164 T C 2.174 176.898 174.700 0.040 0.000 1.127 164 T CA 1.881 64.008 62.100 0.044 0.000 1.102 164 T CB -0.701 68.185 68.868 0.030 0.000 0.855 164 T HN 0.763 nan 8.240 nan 0.000 0.536 165 S N 1.105 116.820 115.700 0.025 0.000 2.446 165 S HA 0.090 4.560 4.470 0.000 0.000 0.225 165 S C 1.487 176.089 174.600 0.003 0.000 1.016 165 S CA 0.821 59.029 58.200 0.013 0.000 0.943 165 S CB -0.481 62.721 63.200 0.002 0.000 0.786 165 S HN 0.633 nan 8.310 nan 0.000 0.508 166 T N 0.811 115.364 114.554 -0.001 0.000 2.667 166 T HA 0.460 4.810 4.350 0.000 0.000 0.305 166 T C -0.494 174.200 174.700 -0.009 0.000 1.022 166 T CA 0.204 62.273 62.100 -0.051 0.000 0.995 166 T CB 0.688 69.510 68.868 -0.075 0.000 1.026 166 T HN 0.587 nan 8.240 nan 0.000 0.527 167 D N -0.658 119.671 120.400 -0.119 0.000 3.020 167 D HA 0.164 4.804 4.640 0.000 0.000 0.268 167 D C -1.846 174.374 176.300 -0.134 0.000 1.078 167 D CA -0.642 53.387 54.000 0.049 0.000 0.725 167 D CB -0.162 40.690 40.800 0.086 0.000 1.639 167 D HN 0.453 nan 8.370 nan 0.000 0.455 168 F N 0.145 120.090 119.950 -0.009 0.000 2.556 168 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 168 F C 0.655 176.458 175.800 0.004 0.000 1.059 168 F CA -0.506 57.489 58.000 -0.010 0.000 0.953 168 F CB 1.982 40.959 39.000 -0.039 0.000 1.227 168 F HN 0.176 nan 8.300 nan 0.000 0.478 169 K N 0.414 120.939 120.400 0.208 0.000 2.532 169 K HA 0.836 5.156 4.320 0.000 0.000 0.265 169 K C -0.734 175.948 176.600 0.136 0.000 0.948 169 K CA -1.216 55.156 56.287 0.143 0.000 0.842 169 K CB 3.084 35.639 32.500 0.091 0.000 1.392 169 K HN 0.920 nan 8.250 nan 0.000 0.436 170 G N 0.951 109.826 108.800 0.126 0.000 2.313 170 G HA2 0.158 4.118 3.960 0.000 0.000 0.296 170 G HA3 0.158 4.118 3.960 0.000 0.000 0.296 170 G C -1.622 173.344 174.900 0.111 0.000 1.356 170 G CA -0.751 44.416 45.100 0.111 0.000 0.833 170 G HN 0.478 nan 8.290 nan 0.000 0.552 171 E N -1.266 118.973 120.200 0.065 0.000 2.302 171 E HA 0.811 5.161 4.350 0.000 0.000 0.255 171 E C -0.710 175.957 176.600 0.112 0.000 1.099 171 E CA -0.488 55.895 56.400 -0.028 0.000 0.929 171 E CB 1.533 31.192 29.700 -0.067 0.000 1.203 171 E HN 0.656 nan 8.360 nan 0.000 0.459 172 F N -2.070 117.884 119.950 0.006 0.000 2.770 172 F HA 0.380 4.907 4.527 -0.000 0.000 0.313 172 F C -1.517 174.286 175.800 0.004 0.000 1.154 172 F CA -1.201 56.795 58.000 -0.006 0.000 0.923 172 F CB 0.600 39.591 39.000 -0.016 0.000 1.301 172 F HN 0.202 nan 8.300 nan 0.000 0.449 173 N N 0.210 119.088 118.700 0.297 0.000 2.456 173 N HA 0.602 5.342 4.740 0.000 0.000 0.288 173 N C -1.533 174.145 175.510 0.280 0.000 1.059 173 N CA -0.867 52.289 53.050 0.178 0.000 0.946 173 N CB 2.206 40.753 38.487 0.099 0.000 1.150 173 N HN 0.493 nan 8.380 nan 0.000 0.479 174 V N 5.038 125.071 119.914 0.198 0.000 2.259 174 V HA 0.178 4.298 4.120 0.000 0.000 0.267 174 V C -1.261 174.924 176.094 0.150 0.000 1.051 174 V CA -1.415 61.017 62.300 0.220 0.000 0.830 174 V CB 0.641 32.587 31.823 0.205 0.000 1.080 174 V HN 0.700 nan 8.190 nan 0.000 0.467 175 P HA -0.124 nan 4.420 nan 0.000 0.215 175 P C 0.361 177.747 177.300 0.142 0.000 0.941 175 P CA 1.074 64.252 63.100 0.129 0.000 0.989 175 P CB 0.425 32.148 31.700 0.038 0.000 0.613 176 S N -4.169 111.550 115.700 0.032 0.000 2.586 176 S HA 0.186 4.656 4.470 0.000 0.000 0.296 176 S C 0.210 174.740 174.600 -0.116 0.000 1.120 176 S CA -0.644 57.481 58.200 -0.126 0.000 0.927 176 S CB -0.309 62.531 63.200 -0.600 0.000 1.114 176 S HN 0.227 nan 8.310 nan 0.000 0.453 177 Y N 4.920 125.116 120.300 -0.173 0.000 2.030 177 Y HA -0.064 4.486 4.550 0.000 0.000 0.272 177 Y C 1.038 176.809 175.900 -0.213 0.000 1.185 177 Y CA 2.089 60.102 58.100 -0.145 0.000 1.120 177 Y CB 0.168 38.541 38.460 -0.145 0.000 0.955 177 Y HN 0.592 nan 8.280 nan 0.000 0.495 178 R N 0.432 120.747 120.500 -0.308 0.000 2.540 178 R HA 0.286 4.627 4.340 0.000 0.000 0.287 178 R C -0.007 176.084 176.300 -0.349 0.000 0.980 178 R CA -0.387 55.461 56.100 -0.422 0.000 0.966 178 R CB 1.104 31.081 30.300 -0.539 0.000 1.106 178 R HN 0.070 nan 8.270 nan 0.000 0.480 179 T N 1.085 115.548 114.554 -0.151 0.000 2.788 179 T HA 0.156 4.506 4.350 0.000 0.000 0.287 179 T C 1.549 176.320 174.700 0.118 0.000 1.007 179 T CA 0.228 62.336 62.100 0.013 0.000 1.005 179 T CB 1.063 69.971 68.868 0.067 0.000 1.012 179 T HN 0.628 nan 8.240 nan 0.000 0.530 180 A N 1.774 124.774 122.820 0.299 0.000 2.024 180 A HA -0.122 4.198 4.320 0.000 0.000 0.220 180 A C 2.119 179.802 177.584 0.165 0.000 1.164 180 A CA 1.391 53.599 52.037 0.285 0.000 0.643 180 A CB -0.443 18.707 19.000 0.250 0.000 0.806 180 A HN 0.745 nan 8.150 nan 0.000 0.451 181 N N -1.398 117.382 118.700 0.134 0.000 2.446 181 N HA 0.008 4.748 4.740 0.000 0.000 0.179 181 N C 0.090 175.652 175.510 0.086 0.000 1.054 181 N CA 0.005 53.107 53.050 0.086 0.000 0.905 181 N CB -0.170 38.351 38.487 0.057 0.000 0.973 181 N HN 0.490 nan 8.380 nan 0.000 0.448 182 F N 2.054 121.996 119.950 -0.014 0.000 2.602 182 F HA 0.031 4.558 4.527 -0.000 0.000 0.385 182 F C 0.293 176.085 175.800 -0.014 0.000 1.063 182 F CA 0.162 58.148 58.000 -0.024 0.000 1.233 182 F CB 0.357 39.332 39.000 -0.041 0.000 1.067 182 F HN -0.145 nan 8.300 nan 0.000 0.564 183 L N 5.278 126.082 121.223 -0.699 0.000 2.334 183 L HA 0.332 4.672 4.340 0.000 0.000 0.275 183 L C -0.588 175.957 176.870 -0.541 0.000 1.036 183 L CA -1.145 53.431 54.840 -0.440 0.000 0.807 183 L CB 1.626 43.480 42.059 -0.341 0.000 1.231 183 L HN 0.625 nan 8.230 nan 0.000 0.438 184 D N 1.417 121.730 120.400 -0.146 0.000 2.268 184 D HA 0.286 4.926 4.640 0.000 0.000 0.249 184 D C -1.845 174.444 176.300 -0.019 0.000 1.008 184 D CA -1.985 52.011 54.000 -0.005 0.000 0.939 184 D CB 0.781 41.656 40.800 0.125 0.000 1.170 184 D HN 0.183 nan 8.370 nan 0.000 0.468 185 P HA -0.268 nan 4.420 nan 0.000 0.219 185 P C 0.633 177.956 177.300 0.038 0.000 1.149 185 P CA 1.415 64.530 63.100 0.025 0.000 0.835 185 P CB 0.226 31.957 31.700 0.052 0.000 0.778 186 K N -1.536 118.901 120.400 0.061 0.000 2.399 186 K HA 0.354 4.675 4.320 0.000 0.000 0.204 186 K C 1.277 177.982 176.600 0.175 0.000 1.023 186 K CA 0.529 56.872 56.287 0.093 0.000 1.127 186 K CB -0.304 32.242 32.500 0.076 0.000 0.856 186 K HN 0.180 nan 8.250 nan 0.000 0.514 187 G N 0.621 109.489 108.800 0.113 0.000 2.299 187 G HA2 -0.319 3.641 3.960 0.000 0.000 0.237 187 G HA3 -0.319 3.641 3.960 0.000 0.000 0.237 187 G C -0.075 174.853 174.900 0.047 0.000 1.027 187 G CA 0.085 45.238 45.100 0.088 0.000 0.619 187 G HN 0.342 nan 8.290 nan 0.000 0.513 188 R N 0.987 121.575 120.500 0.146 0.000 2.623 188 R HA 0.486 4.826 4.340 0.000 0.000 0.271 188 R C 0.685 177.017 176.300 0.054 0.000 1.043 188 R CA 0.870 57.044 56.100 0.122 0.000 1.083 188 R CB 0.664 31.040 30.300 0.126 0.000 0.974 188 R HN 0.707 nan 8.270 nan 0.000 0.436 189 G N 0.626 109.456 108.800 0.049 0.000 2.660 189 G HA2 0.320 4.280 3.960 0.000 0.000 0.290 189 G HA3 0.320 4.280 3.960 0.000 0.000 0.290 189 G C -0.701 174.238 174.900 0.065 0.000 1.432 189 G CA -0.754 44.376 45.100 0.050 0.000 0.807 189 G HN 0.426 nan 8.290 nan 0.000 0.485 190 L N 0.968 122.244 121.223 0.087 0.000 2.004 190 L HA 0.433 4.773 4.340 0.000 0.000 0.205 190 L C 2.747 179.661 176.870 0.073 0.000 1.089 190 L CA 2.667 57.563 54.840 0.094 0.000 0.756 190 L CB -0.726 41.418 42.059 0.143 0.000 0.900 190 L HN 0.734 nan 8.230 nan 0.000 0.440 191 A N -1.650 121.217 122.820 0.077 0.000 2.235 191 A HA 0.316 4.636 4.320 0.000 0.000 0.208 191 A C 1.021 178.620 177.584 0.025 0.000 1.172 191 A CA 0.864 52.931 52.037 0.050 0.000 0.786 191 A CB -0.476 18.558 19.000 0.056 0.000 0.804 191 A HN 0.460 nan 8.150 nan 0.000 0.479 192 S N -2.878 112.832 115.700 0.016 0.000 2.567 192 S HA 0.579 5.049 4.470 0.000 0.000 0.270 192 S C -0.380 174.195 174.600 -0.042 0.000 1.152 192 S CA 0.638 58.827 58.200 -0.018 0.000 0.835 192 S CB 0.785 63.965 63.200 -0.033 0.000 1.115 192 S HN 2.141 nan 8.310 nan 0.000 0.459 193 G N 1.442 110.187 108.800 -0.091 0.000 2.525 193 G HA2 -0.043 3.917 3.960 0.000 0.000 0.685 193 G HA3 -0.043 3.917 3.960 0.000 0.000 0.685 193 G C -0.948 173.912 174.900 -0.066 0.000 1.290 193 G CA -0.561 44.445 45.100 -0.157 0.000 0.915 193 G HN 0.906 nan 8.290 nan 0.000 0.548 194 Y N -0.275 120.023 120.300 -0.004 0.000 2.607 194 Y HA 0.199 4.749 4.550 0.000 0.000 0.348 194 Y C 1.780 177.686 175.900 0.009 0.000 1.261 194 Y CA 0.883 58.984 58.100 0.002 0.000 1.480 194 Y CB 0.579 39.039 38.460 -0.001 0.000 1.358 194 Y HN 0.703 nan 8.280 nan 0.000 0.630 195 D N -0.777 119.755 120.400 0.220 0.000 2.301 195 D HA 0.033 4.673 4.640 0.000 0.000 0.206 195 D C -0.015 176.329 176.300 0.074 0.000 0.979 195 D CA 0.852 54.918 54.000 0.110 0.000 0.874 195 D CB 0.347 41.194 40.800 0.079 0.000 0.968 195 D HN 0.480 nan 8.370 nan 0.000 0.510 196 S N -1.608 114.124 115.700 0.053 0.000 2.873 196 S HA 0.598 5.068 4.470 0.000 0.000 0.303 196 S C -0.718 173.872 174.600 -0.017 0.000 1.222 196 S CA -0.512 57.697 58.200 0.015 0.000 0.923 196 S CB 0.688 63.884 63.200 -0.007 0.000 1.286 196 S HN -0.035 nan 8.310 nan 0.000 0.571 197 A N 0.866 123.672 122.820 -0.024 0.000 2.981 197 A HA 0.438 4.758 4.320 0.000 0.000 0.280 197 A C 0.992 178.524 177.584 -0.087 0.000 1.743 197 A CA -0.397 51.620 52.037 -0.034 0.000 1.430 197 A CB -1.506 17.484 19.000 -0.016 0.000 1.085 197 A HN 0.867 nan 8.150 nan 0.000 0.597 198 I N 1.767 122.236 120.570 -0.168 0.000 2.502 198 I HA -0.260 3.910 4.170 0.000 0.000 0.258 198 I C 2.169 178.190 176.117 -0.159 0.000 1.172 198 I CA 1.926 63.067 61.300 -0.265 0.000 1.430 198 I CB -0.001 37.640 38.000 -0.597 0.000 1.086 198 I HN 0.537 nan 8.210 nan 0.000 0.440 199 A N -0.668 122.093 122.820 -0.097 0.000 2.251 199 A HA 0.297 4.617 4.320 0.000 0.000 0.209 199 A C 1.019 178.578 177.584 -0.042 0.000 1.187 199 A CA 0.126 52.128 52.037 -0.059 0.000 0.823 199 A CB -0.391 18.589 19.000 -0.034 0.000 0.846 199 A HN 0.340 nan 8.150 nan 0.000 0.486 200 L N 0.592 121.788 121.223 -0.044 0.000 2.637 200 L HA 0.249 4.589 4.340 0.000 0.000 0.241 200 L C -1.524 175.326 176.870 -0.034 0.000 1.398 200 L CA -1.342 53.480 54.840 -0.030 0.000 0.895 200 L CB 1.016 43.063 42.059 -0.020 0.000 1.183 200 L HN 0.092 nan 8.230 nan 0.000 0.497 201 P HA -0.233 nan 4.420 nan 0.000 0.218 201 P C 0.611 177.895 177.300 -0.026 0.000 1.152 201 P CA 1.479 64.557 63.100 -0.038 0.000 0.857 201 P CB 0.434 32.112 31.700 -0.036 0.000 0.787 202 Q N -1.220 118.568 119.800 -0.019 0.000 2.165 202 Q HA 0.438 4.778 4.340 0.000 0.000 0.245 202 Q C 0.379 176.373 176.000 -0.010 0.000 0.841 202 Q CA -0.370 55.425 55.803 -0.014 0.000 1.078 202 Q CB 1.071 29.803 28.738 -0.011 0.000 1.169 202 Q HN 0.196 nan 8.270 nan 0.000 0.475 203 A N 0.845 123.658 122.820 -0.011 0.000 2.242 203 A HA 0.492 4.812 4.320 0.000 0.000 0.304 203 A C 0.146 177.727 177.584 -0.005 0.000 1.100 203 A CA -0.437 51.596 52.037 -0.007 0.000 0.860 203 A CB 0.718 19.714 19.000 -0.007 0.000 1.168 203 A HN -0.073 nan 8.150 nan 0.000 0.503 204 K N 1.129 121.528 120.400 -0.002 0.000 2.349 204 K HA 0.133 4.453 4.320 0.000 0.000 0.288 204 K C 0.569 177.171 176.600 0.002 0.000 1.058 204 K CA 0.184 56.471 56.287 0.000 0.000 0.953 204 K CB 0.843 33.344 32.500 0.002 0.000 0.997 204 K HN 0.764 nan 8.250 nan 0.000 0.477 205 E N 2.135 122.336 120.200 0.003 0.000 2.208 205 E HA -0.159 4.191 4.350 0.000 0.000 0.193 205 E C 1.151 177.757 176.600 0.009 0.000 0.988 205 E CA 0.515 56.919 56.400 0.005 0.000 0.828 205 E CB 0.246 29.949 29.700 0.005 0.000 0.763 205 E HN 0.488 nan 8.360 nan 0.000 0.478 206 E N 1.606 121.810 120.200 0.008 0.000 2.095 206 E HA -0.297 4.054 4.350 0.000 0.000 0.212 206 E C 1.853 178.460 176.600 0.012 0.000 1.044 206 E CA 1.608 58.013 56.400 0.010 0.000 0.857 206 E CB -0.423 29.281 29.700 0.008 0.000 0.764 206 E HN 0.189 nan 8.360 nan 0.000 0.462 207 E N 0.457 120.664 120.200 0.011 0.000 2.482 207 E HA 0.039 4.389 4.350 0.000 0.000 0.196 207 E C 1.795 178.405 176.600 0.017 0.000 1.047 207 E CA 0.197 56.605 56.400 0.014 0.000 0.869 207 E CB -0.075 29.633 29.700 0.012 0.000 0.836 207 E HN 0.295 nan 8.360 nan 0.000 0.520 208 L N -0.970 120.263 121.223 0.017 0.000 2.607 208 L HA 0.311 4.651 4.340 0.000 0.000 0.228 208 L C 2.032 178.917 176.870 0.025 0.000 1.123 208 L CA 0.369 55.222 54.840 0.021 0.000 0.890 208 L CB -0.217 41.853 42.059 0.017 0.000 1.103 208 L HN 0.123 nan 8.230 nan 0.000 0.468 209 A N 1.193 124.027 122.820 0.023 0.000 1.870 209 A HA -0.353 3.967 4.320 0.000 0.000 0.219 209 A C 2.276 179.878 177.584 0.030 0.000 1.224 209 A CA 2.461 54.513 52.037 0.025 0.000 0.650 209 A CB -0.586 18.427 19.000 0.022 0.000 0.836 209 A HN 0.370 nan 8.150 nan 0.000 0.454 210 R N -0.167 120.351 120.500 0.030 0.000 2.189 210 R HA -0.231 4.109 4.340 0.000 0.000 0.252 210 R C 1.954 178.277 176.300 0.038 0.000 1.134 210 R CA 2.686 58.806 56.100 0.033 0.000 0.954 210 R CB -0.987 29.334 30.300 0.034 0.000 0.890 210 R HN 0.542 nan 8.270 nan 0.000 0.443 211 A N -0.935 121.909 122.820 0.041 0.000 2.178 211 A HA 0.104 4.424 4.320 0.000 0.000 0.211 211 A C 1.356 178.971 177.584 0.053 0.000 1.157 211 A CA 0.707 52.773 52.037 0.049 0.000 0.780 211 A CB -0.099 18.933 19.000 0.053 0.000 0.828 211 A HN 0.396 nan 8.150 nan 0.000 0.476 212 N N -0.343 118.385 118.700 0.047 0.000 2.392 212 N HA 0.058 4.798 4.740 0.000 0.000 0.177 212 N C -0.174 175.368 175.510 0.055 0.000 1.066 212 N CA 0.583 53.664 53.050 0.051 0.000 0.895 212 N CB 0.531 39.043 38.487 0.041 0.000 0.988 212 N HN 0.180 nan 8.380 nan 0.000 0.457 213 V N 2.860 122.803 119.914 0.049 0.000 2.311 213 V HA 0.205 4.325 4.120 0.000 0.000 0.275 213 V C -0.095 176.032 176.094 0.055 0.000 1.022 213 V CA -0.887 61.443 62.300 0.050 0.000 0.830 213 V CB 1.308 33.156 31.823 0.042 0.000 1.012 213 V HN -0.088 nan 8.190 nan 0.000 0.452 214 K N 5.338 125.777 120.400 0.066 0.000 2.292 214 K HA 0.391 4.711 4.320 0.000 0.000 0.290 214 K C 0.063 176.714 176.600 0.085 0.000 1.083 214 K CA -0.219 56.111 56.287 0.071 0.000 0.918 214 K CB 0.809 33.361 32.500 0.087 0.000 1.089 214 K HN 0.529 nan 8.250 nan 0.000 0.473 215 R N 1.265 121.809 120.500 0.073 0.000 2.500 215 R HA 0.328 4.668 4.340 0.000 0.000 0.275 215 R C -0.210 176.179 176.300 0.148 0.000 1.051 215 R CA -0.391 55.771 56.100 0.103 0.000 1.088 215 R CB 0.600 30.944 30.300 0.072 0.000 1.063 215 R HN 0.483 nan 8.270 nan 0.000 0.511 216 F N 2.493 122.448 119.950 0.009 0.000 2.311 216 F HA 0.281 4.808 4.527 0.000 0.000 0.371 216 F C 0.207 176.009 175.800 0.003 0.000 1.083 216 F CA -0.717 57.287 58.000 0.007 0.000 1.113 216 F CB 0.771 39.775 39.000 0.007 0.000 1.349 216 F HN 0.711 nan 8.300 nan 0.000 0.470 217 S N 5.815 121.683 115.700 0.280 0.000 2.634 217 S HA 0.633 5.103 4.470 0.000 0.000 0.261 217 S C -1.022 173.761 174.600 0.304 0.000 1.271 217 S CA -0.523 57.811 58.200 0.224 0.000 0.985 217 S CB 1.832 65.086 63.200 0.090 0.000 0.968 217 S HN 0.775 nan 8.310 nan 0.000 0.568 218 L N 1.107 122.436 121.223 0.177 0.000 2.676 218 L HA 0.612 4.952 4.340 0.000 0.000 0.262 218 L C -0.533 176.386 176.870 0.082 0.000 0.932 218 L CA 0.340 55.270 54.840 0.150 0.000 0.932 218 L CB 1.410 43.545 42.059 0.126 0.000 1.355 218 L HN 1.227 nan 8.230 nan 0.000 0.421 219 T N 0.463 115.059 114.554 0.070 0.000 2.804 219 T HA 0.704 5.054 4.350 0.000 0.000 0.290 219 T C -0.777 173.920 174.700 -0.005 0.000 1.099 219 T CA -1.029 61.089 62.100 0.031 0.000 1.011 219 T CB 1.879 70.767 68.868 0.033 0.000 1.291 219 T HN 0.463 nan 8.240 nan 0.000 0.523 220 K N 0.192 120.557 120.400 -0.059 0.000 2.130 220 K HA 0.710 5.030 4.320 0.000 0.000 0.268 220 K C 0.120 176.538 176.600 -0.304 0.000 0.983 220 K CA -0.467 55.721 56.287 -0.165 0.000 0.893 220 K CB 1.699 34.119 32.500 -0.133 0.000 1.066 220 K HN 0.965 nan 8.250 nan 0.000 0.450 221 G N -0.054 108.296 108.800 -0.751 0.000 2.519 221 G HA2 0.570 4.530 3.960 0.000 0.000 0.307 221 G HA3 0.570 4.530 3.960 0.000 0.000 0.307 221 G C -1.273 172.858 174.900 -1.281 0.000 1.266 221 G CA -0.331 44.077 45.100 -1.154 0.000 0.970 221 G HN 0.532 nan 8.290 nan 0.000 0.481 222 Q N 0.018 119.526 119.800 -0.488 0.000 2.375 222 Q HA 0.843 5.183 4.340 0.000 0.000 0.271 222 Q C -0.448 175.698 176.000 0.243 0.000 1.074 222 Q CA -0.795 54.952 55.803 -0.094 0.000 0.808 222 Q CB 1.667 30.382 28.738 -0.038 0.000 1.327 222 Q HN 0.954 nan 8.270 nan 0.000 0.441 223 I N -1.086 119.666 120.570 0.304 0.000 3.516 223 I HA 0.923 5.093 4.170 0.000 0.000 0.302 223 I C -0.162 176.067 176.117 0.186 0.000 1.143 223 I CA -1.326 60.146 61.300 0.287 0.000 1.003 223 I CB 2.547 40.688 38.000 0.236 0.000 1.347 223 I HN 0.807 nan 8.210 nan 0.000 0.486 224 S N 1.435 117.238 115.700 0.171 0.000 2.388 224 S HA 0.437 4.907 4.470 0.000 0.000 0.279 224 S C -1.462 173.228 174.600 0.150 0.000 0.987 224 S CA -0.756 57.530 58.200 0.144 0.000 0.993 224 S CB 0.162 63.437 63.200 0.125 0.000 1.207 224 S HN 0.434 nan 8.310 nan 0.000 0.425 225 L N 2.897 124.164 121.223 0.075 0.000 2.260 225 L HA 0.626 4.966 4.340 0.000 0.000 0.289 225 L C 0.756 177.766 176.870 0.233 0.000 1.057 225 L CA 0.339 55.166 54.840 -0.022 0.000 0.811 225 L CB 0.256 41.872 42.059 -0.738 0.000 1.184 225 L HN 0.929 nan 8.230 nan 0.000 0.429 226 N N 3.039 121.956 118.700 0.362 0.000 2.469 226 N HA 0.547 5.287 4.740 0.000 0.000 0.253 226 N C -0.334 175.405 175.510 0.381 0.000 0.970 226 N CA -0.700 52.534 53.050 0.306 0.000 0.940 226 N CB 1.085 39.686 38.487 0.190 0.000 1.128 226 N HN 0.363 nan 8.380 nan 0.000 0.503 227 V N 0.847 120.973 119.914 0.352 0.000 2.529 227 V HA 0.392 4.512 4.120 0.000 0.000 0.292 227 V C 1.464 177.626 176.094 0.112 0.000 1.028 227 V CA 0.693 63.153 62.300 0.266 0.000 1.074 227 V CB 0.596 32.568 31.823 0.249 0.000 0.958 227 V HN 1.004 nan 8.190 nan 0.000 0.481 228 A N 3.492 126.327 122.820 0.025 0.000 2.287 228 A HA 0.655 4.975 4.320 0.000 0.000 0.214 228 A C 1.001 178.576 177.584 -0.014 0.000 1.228 228 A CA 0.759 52.794 52.037 -0.003 0.000 0.939 228 A CB 0.192 19.172 19.000 -0.033 0.000 0.992 228 A HN 0.924 nan 8.150 nan 0.000 0.502 229 K N -0.528 119.856 120.400 -0.027 0.000 2.527 229 K HA 0.742 5.062 4.320 0.000 0.000 0.260 229 K C -1.167 175.436 176.600 0.006 0.000 0.937 229 K CA -0.175 56.104 56.287 -0.012 0.000 0.826 229 K CB 1.532 34.016 32.500 -0.026 0.000 1.359 229 K HN 0.544 nan 8.250 nan 0.000 0.434 230 V N 0.691 120.620 119.914 0.025 0.000 3.159 230 V HA 0.654 4.774 4.120 0.000 0.000 0.308 230 V C -1.273 174.853 176.094 0.054 0.000 1.190 230 V CA -0.728 61.599 62.300 0.044 0.000 1.037 230 V CB 2.381 34.241 31.823 0.062 0.000 1.060 230 V HN 1.017 nan 8.190 nan 0.000 0.437 231 D N 0.767 121.212 120.400 0.075 0.000 2.846 231 D HA 0.231 4.871 4.640 0.000 0.000 0.279 231 D C 1.271 177.648 176.300 0.128 0.000 1.222 231 D CA 0.412 54.463 54.000 0.085 0.000 0.769 231 D CB 1.161 42.010 40.800 0.081 0.000 1.299 231 D HN 0.678 nan 8.370 nan 0.000 0.537 232 G N 1.839 110.718 108.800 0.131 0.000 2.728 232 G HA2 -0.482 3.478 3.960 0.000 0.000 0.224 232 G HA3 -0.482 3.478 3.960 0.000 0.000 0.224 232 G C 1.638 176.639 174.900 0.169 0.000 1.139 232 G CA 2.274 47.467 45.100 0.155 0.000 0.761 232 G HN 0.627 nan 8.290 nan 0.000 0.621 233 R N 0.117 120.687 120.500 0.116 0.000 2.126 233 R HA -0.096 4.244 4.340 0.000 0.000 0.224 233 R C 2.982 179.374 176.300 0.152 0.000 1.128 233 R CA 3.137 59.299 56.100 0.104 0.000 0.895 233 R CB -2.160 28.183 30.300 0.072 0.000 0.817 233 R HN 0.863 nan 8.270 nan 0.000 0.435 234 T N -3.138 111.495 114.554 0.132 0.000 2.929 234 T HA 0.224 4.574 4.350 0.000 0.000 0.271 234 T C 1.633 176.420 174.700 0.146 0.000 1.085 234 T CA 1.403 63.580 62.100 0.128 0.000 1.125 234 T CB -0.613 68.315 68.868 0.101 0.000 0.874 234 T HN 2.055 nan 8.240 nan 0.000 0.494 235 G N 2.210 111.127 108.800 0.196 0.000 2.289 235 G HA2 -0.197 3.763 3.960 0.000 0.000 0.280 235 G HA3 -0.197 3.763 3.960 0.000 0.000 0.280 235 G C -0.382 174.399 174.900 -0.199 0.000 1.089 235 G CA 0.055 45.167 45.100 0.021 0.000 0.939 235 G HN 1.029 nan 8.290 nan 0.000 0.499 236 E N -0.145 120.007 120.200 -0.080 0.000 2.218 236 E HA 0.663 5.013 4.350 0.000 0.000 0.263 236 E C 0.511 177.056 176.600 -0.091 0.000 0.879 236 E CA -1.305 55.010 56.400 -0.142 0.000 0.762 236 E CB 1.933 31.645 29.700 0.019 0.000 1.166 236 E HN 0.727 nan 8.360 nan 0.000 0.415 237 I N -0.417 120.055 120.570 -0.163 0.000 2.793 237 I HA 0.916 5.086 4.170 0.000 0.000 0.313 237 I C -0.550 175.492 176.117 -0.125 0.000 0.998 237 I CA -0.941 60.318 61.300 -0.068 0.000 1.140 237 I CB 1.837 39.848 38.000 0.019 0.000 1.327 237 I HN 0.668 nan 8.210 nan 0.000 0.491 238 A N 1.951 124.658 122.820 -0.187 0.000 2.593 238 A HA 1.007 5.327 4.320 0.000 0.000 0.290 238 A C -0.352 176.814 177.584 -0.697 0.000 1.126 238 A CA -0.084 51.674 52.037 -0.464 0.000 0.695 238 A CB 1.301 20.198 19.000 -0.171 0.000 1.290 238 A HN 1.495 nan 8.150 nan 0.000 0.414 239 G N -1.125 107.081 108.800 -0.990 0.000 2.360 239 G HA2 0.627 4.587 3.960 0.000 0.000 0.276 239 G HA3 0.627 4.587 3.960 0.000 0.000 0.276 239 G C -0.439 174.307 174.900 -0.257 0.000 1.256 239 G CA 0.643 45.426 45.100 -0.527 0.000 0.890 239 G HN 1.961 nan 8.290 nan 0.000 0.486 240 T N -1.669 112.956 114.554 0.118 0.000 2.932 240 T HA 0.847 5.197 4.350 0.000 0.000 0.289 240 T C -0.669 174.275 174.700 0.406 0.000 1.039 240 T CA -0.329 61.874 62.100 0.171 0.000 1.024 240 T CB 1.910 70.794 68.868 0.028 0.000 1.090 240 T HN 1.856 nan 8.240 nan 0.000 0.496 241 F N -1.061 119.017 119.950 0.212 0.000 2.626 241 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 241 F C -0.995 174.846 175.800 0.068 0.000 1.088 241 F CA -1.228 56.858 58.000 0.143 0.000 0.949 241 F CB 1.811 40.885 39.000 0.123 0.000 1.322 241 F HN 0.868 nan 8.300 nan 0.000 0.461 242 E N 1.450 121.837 120.200 0.311 0.000 2.304 242 E HA 0.587 4.937 4.350 0.000 0.000 0.277 242 E C -1.879 174.911 176.600 0.316 0.000 0.898 242 E CA -0.670 55.822 56.400 0.153 0.000 0.764 242 E CB 2.156 31.862 29.700 0.010 0.000 1.216 242 E HN 0.962 nan 8.360 nan 0.000 0.419 243 S N 2.682 118.584 115.700 0.337 0.000 2.569 243 S HA 0.605 5.075 4.470 0.000 0.000 0.280 243 S C -0.846 173.913 174.600 0.266 0.000 1.111 243 S CA -0.932 57.483 58.200 0.359 0.000 0.887 243 S CB 2.059 65.565 63.200 0.511 0.000 1.095 243 S HN 0.529 nan 8.310 nan 0.000 0.476 244 E N 0.602 120.947 120.200 0.241 0.000 2.256 244 E HA 0.532 4.882 4.350 0.000 0.000 0.268 244 E C -0.978 175.748 176.600 0.210 0.000 0.877 244 E CA -0.501 56.012 56.400 0.189 0.000 0.757 244 E CB 1.488 31.250 29.700 0.103 0.000 1.183 244 E HN 0.812 nan 8.360 nan 0.000 0.418 245 Q N 3.326 123.274 119.800 0.247 0.000 2.854 245 Q HA 0.507 4.847 4.340 0.000 0.000 0.331 245 Q C -1.267 174.854 176.000 0.201 0.000 0.859 245 Q CA -0.963 54.969 55.803 0.214 0.000 0.787 245 Q CB 1.137 30.078 28.738 0.337 0.000 1.410 245 Q HN 0.425 nan 8.270 nan 0.000 0.510 246 L N 0.799 122.122 121.223 0.168 0.000 2.352 246 L HA 0.711 5.051 4.340 0.000 0.000 0.269 246 L C 0.525 177.481 176.870 0.144 0.000 1.034 246 L CA -0.212 54.715 54.840 0.145 0.000 0.806 246 L CB 1.629 43.748 42.059 0.101 0.000 1.244 246 L HN 1.054 nan 8.230 nan 0.000 0.447 247 S N 0.157 115.929 115.700 0.121 0.000 2.546 247 S HA 0.210 4.680 4.470 0.000 0.000 0.265 247 S C -0.371 174.231 174.600 0.002 0.000 1.190 247 S CA -0.322 57.914 58.200 0.060 0.000 1.014 247 S CB 0.243 63.478 63.200 0.058 0.000 1.087 247 S HN 0.664 nan 8.310 nan 0.000 0.525 248 D N -0.454 119.885 120.400 -0.102 0.000 2.225 248 D HA 0.341 4.981 4.640 0.000 0.000 0.248 248 D C 0.051 176.275 176.300 -0.126 0.000 1.096 248 D CA -0.347 53.563 54.000 -0.150 0.000 0.863 248 D CB 0.921 41.482 40.800 -0.398 0.000 1.156 248 D HN 0.411 nan 8.370 nan 0.000 0.450 249 D N 2.205 122.492 120.400 -0.189 0.000 2.349 249 D HA 0.030 4.670 4.640 0.000 0.000 0.214 249 D C -0.190 175.768 176.300 -0.570 0.000 1.063 249 D CA -0.183 53.589 54.000 -0.380 0.000 0.847 249 D CB -0.302 40.381 40.800 -0.194 0.000 0.933 249 D HN 0.492 nan 8.370 nan 0.000 0.513 250 D N 1.000 121.205 120.400 -0.324 0.000 3.187 250 D HA -0.240 4.400 4.640 0.000 0.000 0.244 250 D C 0.263 176.476 176.300 -0.144 0.000 1.114 250 D CA 0.226 54.104 54.000 -0.203 0.000 0.920 250 D CB -1.111 39.581 40.800 -0.181 0.000 0.970 250 D HN 0.071 nan 8.370 nan 0.000 0.418 251 M N 0.137 119.661 119.600 -0.127 0.000 2.375 251 M HA -0.205 4.275 4.480 0.000 0.000 0.197 251 M C 1.364 177.631 176.300 -0.055 0.000 0.414 251 M CA 1.822 57.076 55.300 -0.075 0.000 0.442 251 M CB -2.375 30.226 32.600 0.001 0.000 1.527 251 M HN 1.412 nan 8.290 nan 0.000 0.864 252 G N -1.267 107.471 108.800 -0.104 0.000 2.198 252 G HA2 -0.135 3.825 3.960 0.000 0.000 0.257 252 G HA3 -0.135 3.825 3.960 0.000 0.000 0.257 252 G C 0.869 175.726 174.900 -0.070 0.000 1.042 252 G CA 0.875 45.927 45.100 -0.080 0.000 0.791 252 G HN 1.163 nan 8.290 nan 0.000 0.502 253 A N -0.498 122.253 122.820 -0.116 0.000 1.935 253 A HA 0.513 4.833 4.320 0.000 0.000 0.214 253 A C 1.010 178.610 177.584 0.028 0.000 1.178 253 A CA 2.084 54.104 52.037 -0.027 0.000 0.640 253 A CB -0.092 18.919 19.000 0.020 0.000 0.825 253 A HN 1.720 nan 8.150 nan 0.000 0.447 254 H N -2.773 116.311 119.070 0.022 0.000 2.931 254 H HA 0.716 5.272 4.556 0.000 0.000 0.331 254 H C -1.005 174.343 175.328 0.033 0.000 1.273 254 H CA -1.184 54.880 56.048 0.027 0.000 1.171 254 H CB 0.401 30.180 29.762 0.028 0.000 1.898 254 H HN -0.089 nan 8.280 nan 0.000 0.562 255 E N 2.077 122.438 120.200 0.268 0.000 2.354 255 E HA 0.184 4.534 4.350 0.000 0.000 0.269 255 E C -2.181 174.595 176.600 0.294 0.000 1.036 255 E CA -1.830 54.679 56.400 0.182 0.000 0.876 255 E CB 0.819 30.587 29.700 0.113 0.000 1.009 255 E HN 0.522 nan 8.360 nan 0.000 0.416 256 P HA 0.157 nan 4.420 nan 0.000 0.278 256 P C -0.399 177.038 177.300 0.229 0.000 1.238 256 P CA -0.088 63.125 63.100 0.188 0.000 0.794 256 P CB 0.975 32.727 31.700 0.087 0.000 0.955 257 H N 0.646 119.749 119.070 0.055 0.000 2.505 257 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 257 H C 0.323 175.676 175.328 0.042 0.000 1.179 257 H CA -0.447 55.616 56.048 0.025 0.000 1.343 257 H CB 1.268 31.035 29.762 0.008 0.000 1.501 257 H HN 0.438 nan 8.280 nan 0.000 0.569 258 E N 1.379 121.639 120.200 0.100 0.000 2.283 258 E HA 0.292 4.642 4.350 0.000 0.000 0.278 258 E C -0.839 175.905 176.600 0.240 0.000 1.027 258 E CA -0.517 55.965 56.400 0.137 0.000 0.843 258 E CB 1.832 31.567 29.700 0.058 0.000 1.062 258 E HN 0.153 nan 8.360 nan 0.000 0.401 259 V N 2.827 122.933 119.914 0.320 0.000 2.914 259 V HA 0.433 4.553 4.120 0.000 0.000 0.314 259 V C -0.450 175.868 176.094 0.375 0.000 1.084 259 V CA -0.845 61.673 62.300 0.364 0.000 0.963 259 V CB 2.164 34.169 31.823 0.303 0.000 1.025 259 V HN 0.565 nan 8.190 nan 0.000 0.432 260 K N 2.610 123.185 120.400 0.292 0.000 2.443 260 K HA 0.749 5.069 4.320 0.000 0.000 0.252 260 K C -2.077 174.536 176.600 0.022 0.000 0.933 260 K CA -0.583 55.742 56.287 0.063 0.000 0.792 260 K CB 1.768 34.093 32.500 -0.292 0.000 1.185 260 K HN 0.537 nan 8.250 nan 0.000 0.425 261 I N 3.437 124.003 120.570 -0.008 0.000 2.436 261 I HA 0.237 4.407 4.170 0.000 0.000 0.289 261 I C -0.725 175.220 176.117 -0.287 0.000 1.010 261 I CA -0.292 60.873 61.300 -0.224 0.000 1.098 261 I CB 2.042 39.890 38.000 -0.253 0.000 1.266 261 I HN 0.497 nan 8.210 nan 0.000 0.434 262 Q N 4.792 124.300 119.800 -0.488 0.000 2.368 262 Q HA 0.733 5.073 4.340 0.000 0.000 0.263 262 Q C 0.030 175.565 176.000 -0.775 0.000 1.009 262 Q CA -0.567 54.884 55.803 -0.588 0.000 0.818 262 Q CB 2.433 30.959 28.738 -0.353 0.000 1.239 262 Q HN 0.912 nan 8.270 nan 0.000 0.464 263 G N 1.001 108.987 108.800 -1.356 0.000 3.085 263 G HA2 0.704 4.664 3.960 0.000 0.000 0.264 263 G HA3 0.704 4.664 3.960 0.000 0.000 0.264 263 G C -1.141 173.454 174.900 -0.508 0.000 1.206 263 G CA -0.334 44.245 45.100 -0.868 0.000 0.809 263 G HN 0.358 nan 8.290 nan 0.000 0.592 264 V N -0.226 119.712 119.914 0.041 0.000 3.126 264 V HA 0.851 4.971 4.120 0.000 0.000 0.314 264 V C -1.169 175.227 176.094 0.504 0.000 1.138 264 V CA -0.538 61.877 62.300 0.191 0.000 1.034 264 V CB 1.798 33.648 31.823 0.045 0.000 1.075 264 V HN 1.025 nan 8.190 nan 0.000 0.442 265 F N 1.347 121.434 119.950 0.229 0.000 2.628 265 F HA 0.779 5.306 4.527 -0.000 0.000 0.309 265 F C -1.661 174.219 175.800 0.133 0.000 1.108 265 F CA -1.043 57.054 58.000 0.162 0.000 0.971 265 F CB 1.104 40.167 39.000 0.106 0.000 1.279 265 F HN 0.540 nan 8.300 nan 0.000 0.441 266 Y N 3.006 123.357 120.300 0.086 0.000 2.631 266 Y HA 0.887 5.437 4.550 -0.000 0.000 0.328 266 Y C -1.316 174.660 175.900 0.127 0.000 1.118 266 Y CA -1.202 56.882 58.100 -0.028 0.000 1.206 266 Y CB 2.109 40.551 38.460 -0.031 0.000 1.337 266 Y HN 1.189 nan 8.280 nan 0.000 0.515 267 A N 2.300 124.577 122.820 -0.905 0.000 2.512 267 A HA 0.473 4.793 4.320 0.000 0.000 0.290 267 A C -1.445 175.630 177.584 -0.849 0.000 1.041 267 A CA -0.229 51.406 52.037 -0.670 0.000 0.911 267 A CB -0.186 18.645 19.000 -0.280 0.000 1.407 267 A HN 1.045 nan 8.150 nan 0.000 0.398 268 S N 2.860 118.144 115.700 -0.692 0.000 2.410 268 S HA 0.714 5.184 4.470 0.000 0.000 0.304 268 S C -0.091 174.348 174.600 -0.268 0.000 1.095 268 S CA -0.427 57.525 58.200 -0.412 0.000 1.089 268 S CB 0.003 63.101 63.200 -0.171 0.000 0.968 268 S HN 0.539 nan 8.310 nan 0.000 0.480 269 I N 3.014 123.407 120.570 -0.296 0.000 2.428 269 I HA 0.491 4.661 4.170 0.000 0.000 0.296 269 I C 0.391 176.424 176.117 -0.139 0.000 0.985 269 I CA -0.437 60.709 61.300 -0.257 0.000 1.260 269 I CB 1.258 38.986 38.000 -0.454 0.000 1.389 269 I HN 0.697 nan 8.210 nan 0.000 0.484 270 E N 5.694 125.909 120.200 0.025 0.000 2.433 270 E HA 0.488 4.838 4.350 0.000 0.000 0.278 270 E C -2.651 174.047 176.600 0.162 0.000 0.976 270 E CA -1.718 54.757 56.400 0.123 0.000 0.793 270 E CB 2.416 32.153 29.700 0.062 0.000 1.311 270 E HN 0.270 nan 8.360 nan 0.000 0.460 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 271 P CB 0.000 31.573 31.700 -0.212 0.000 0.726