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 3gbm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGGPFR SYAISWVRQA PGQGPEWMGG DATA SEQUENCE IPIFGTTKYA PKFQGRVTIT ADDFAGTVYM ELRSEDTAMY YcAKHMGYQM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPXXXX XXXXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRVXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 2.564 122.455 119.914 -0.039 0.000 2.488 2 V HA 0.543 4.660 4.120 -0.006 0.000 0.277 2 V C -0.229 175.847 176.094 -0.030 0.000 1.046 2 V CA -0.118 62.161 62.300 -0.035 0.000 0.986 2 V CB 1.240 33.005 31.823 -0.097 0.000 0.989 2 V HN 0.508 nan 8.190 nan 0.000 0.475 3 Q N 4.143 123.941 119.800 -0.004 0.000 2.293 3 Q HA 0.602 4.938 4.340 -0.006 0.000 0.261 3 Q C -0.979 175.021 176.000 0.000 0.000 0.960 3 Q CA -0.085 55.718 55.803 0.000 0.000 0.882 3 Q CB 1.850 30.594 28.738 0.011 0.000 1.275 3 Q HN 0.641 nan 8.270 nan 0.000 0.445 4 L N 2.871 124.090 121.223 -0.006 0.000 2.294 4 L HA 0.573 4.909 4.340 -0.006 0.000 0.283 4 L C -1.003 175.869 176.870 0.004 0.000 1.015 4 L CA -0.896 53.932 54.840 -0.020 0.000 0.831 4 L CB 1.293 43.316 42.059 -0.061 0.000 1.217 4 L HN 0.299 nan 8.230 nan 0.000 0.420 5 V N 3.679 123.596 119.914 0.006 0.000 2.448 5 V HA 0.347 4.464 4.120 -0.006 0.000 0.295 5 V C -0.021 176.092 176.094 0.032 0.000 1.025 5 V CA -0.694 61.622 62.300 0.025 0.000 0.859 5 V CB 1.891 33.728 31.823 0.024 0.000 0.988 5 V HN 0.710 nan 8.190 nan 0.000 0.431 6 E N 2.571 122.808 120.200 0.061 0.000 2.232 6 E HA 0.579 4.926 4.350 -0.006 0.000 0.265 6 E C -0.220 176.427 176.600 0.079 0.000 1.001 6 E CA -0.687 55.772 56.400 0.098 0.000 0.870 6 E CB 1.533 31.329 29.700 0.159 0.000 1.175 6 E HN 0.656 nan 8.360 nan 0.000 0.407 7 S N 0.040 115.792 115.700 0.085 0.000 2.634 7 S HA 0.375 4.841 4.470 -0.006 0.000 0.261 7 S C 0.742 175.369 174.600 0.045 0.000 1.271 7 S CA -0.561 57.672 58.200 0.056 0.000 0.985 7 S CB 0.766 63.996 63.200 0.051 0.000 0.968 7 S HN 0.647 nan 8.310 nan 0.000 0.568 8 G N -0.324 108.492 108.800 0.027 0.000 2.684 8 G HA2 0.480 4.436 3.960 -0.006 0.000 0.255 8 G HA3 0.480 4.436 3.960 -0.006 0.000 0.255 8 G C 0.266 175.171 174.900 0.008 0.000 1.219 8 G CA -0.460 44.649 45.100 0.016 0.000 0.901 8 G HN 1.224 nan 8.290 nan 0.000 0.548 9 A N -0.197 122.624 122.820 0.002 0.000 2.520 9 A HA 0.432 4.748 4.320 -0.006 0.000 0.235 9 A C 0.413 177.990 177.584 -0.012 0.000 1.065 9 A CA 0.344 52.380 52.037 -0.003 0.000 0.764 9 A CB 0.184 19.178 19.000 -0.010 0.000 1.002 9 A HN 0.571 nan 8.150 nan 0.000 0.502 10 E N 0.522 120.712 120.200 -0.016 0.000 2.266 10 E HA 0.536 4.882 4.350 -0.006 0.000 0.268 10 E C -1.443 175.160 176.600 0.004 0.000 0.879 10 E CA -0.642 55.746 56.400 -0.020 0.000 0.762 10 E CB 2.143 31.810 29.700 -0.054 0.000 1.199 10 E HN 0.344 nan 8.360 nan 0.000 0.422 11 V N 2.893 122.822 119.914 0.025 0.000 2.483 11 V HA 0.437 4.553 4.120 -0.006 0.000 0.297 11 V C -0.237 175.912 176.094 0.092 0.000 1.027 11 V CA -0.869 61.481 62.300 0.083 0.000 0.855 11 V CB 1.590 33.477 31.823 0.106 0.000 0.995 11 V HN 0.426 nan 8.190 nan 0.000 0.424 12 K N 2.877 123.333 120.400 0.094 0.000 2.435 12 K HA 0.619 4.935 4.320 -0.006 0.000 0.251 12 K C -0.796 175.839 176.600 0.059 0.000 0.954 12 K CA -0.941 55.380 56.287 0.056 0.000 0.820 12 K CB 2.998 35.503 32.500 0.008 0.000 1.292 12 K HN 0.535 nan 8.250 nan 0.000 0.436 13 K N 1.810 122.227 120.400 0.029 0.000 2.185 13 K HA 0.308 4.624 4.320 -0.006 0.000 0.271 13 K C -2.335 174.264 176.600 -0.003 0.000 1.013 13 K CA -1.671 54.618 56.287 0.003 0.000 0.943 13 K CB 0.264 32.757 32.500 -0.011 0.000 0.998 13 K HN 0.203 nan 8.250 nan 0.000 0.468 14 P HA -0.026 nan 4.420 nan 0.000 0.267 14 P C 0.380 177.674 177.300 -0.011 0.000 1.200 14 P CA 0.576 63.672 63.100 -0.006 0.000 0.772 14 P CB 0.554 32.247 31.700 -0.011 0.000 0.855 15 G N 0.800 109.595 108.800 -0.009 0.000 2.159 15 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.256 15 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.256 15 G C 0.396 175.285 174.900 -0.019 0.000 0.977 15 G CA 0.476 45.568 45.100 -0.013 0.000 0.652 15 G HN 0.833 nan 8.290 nan 0.000 0.531 16 S N -1.430 114.258 115.700 -0.021 0.000 2.753 16 S HA 0.882 5.348 4.470 -0.006 0.000 0.302 16 S C 0.003 174.578 174.600 -0.041 0.000 1.104 16 S CA 0.283 58.466 58.200 -0.028 0.000 0.968 16 S CB 2.235 65.421 63.200 -0.023 0.000 1.278 16 S HN 0.765 nan 8.310 nan 0.000 0.549 17 S N -0.626 115.042 115.700 -0.052 0.000 2.542 17 S HA 0.759 5.225 4.470 -0.006 0.000 0.293 17 S C -1.313 173.231 174.600 -0.093 0.000 1.089 17 S CA -0.603 57.551 58.200 -0.078 0.000 0.961 17 S CB 1.641 64.794 63.200 -0.078 0.000 1.062 17 S HN 0.765 nan 8.310 nan 0.000 0.483 18 V N 2.722 122.554 119.914 -0.136 0.000 2.864 18 V HA 0.713 4.829 4.120 -0.006 0.000 0.314 18 V C -1.224 174.753 176.094 -0.195 0.000 1.073 18 V CA -0.612 61.591 62.300 -0.161 0.000 0.956 18 V CB 1.966 33.665 31.823 -0.207 0.000 1.023 18 V HN 0.785 nan 8.190 nan 0.000 0.435 19 K N 4.406 124.704 120.400 -0.169 0.000 2.656 19 K HA 0.514 4.831 4.320 -0.006 0.000 0.241 19 K C -1.685 174.835 176.600 -0.133 0.000 0.967 19 K CA -0.349 55.841 56.287 -0.162 0.000 0.946 19 K CB 1.799 34.243 32.500 -0.094 0.000 1.164 19 K HN 0.544 nan 8.250 nan 0.000 0.459 20 V N 2.488 122.247 119.914 -0.257 0.000 2.644 20 V HA 0.342 4.458 4.120 -0.006 0.000 0.295 20 V C 0.403 176.436 176.094 -0.101 0.000 1.053 20 V CA -0.343 61.839 62.300 -0.198 0.000 0.987 20 V CB 1.659 33.274 31.823 -0.347 0.000 1.006 20 V HN 0.900 nan 8.190 nan 0.000 0.472 21 S N 2.513 118.243 115.700 0.050 0.000 2.726 21 S HA 0.726 5.192 4.470 -0.006 0.000 0.308 21 S C -0.704 174.009 174.600 0.187 0.000 1.115 21 S CA -0.724 57.462 58.200 -0.022 0.000 0.965 21 S CB 1.887 64.982 63.200 -0.176 0.000 1.145 21 S HN 1.064 nan 8.310 nan 0.000 0.532 22 c N 1.450 120.078 118.600 0.046 0.000 2.705 22 c HA 0.671 5.237 4.570 -0.006 0.000 0.369 22 c C -1.002 173.043 174.090 -0.076 0.000 1.069 22 c CA -0.498 55.843 56.329 0.021 0.000 1.260 22 c CB 0.187 42.646 42.510 -0.085 0.000 1.764 22 c HN 1.104 nan 8.230 nan 0.000 0.469 23 K N 4.438 124.809 120.400 -0.048 0.000 2.213 23 K HA 0.754 5.070 4.320 -0.006 0.000 0.270 23 K C -0.199 176.391 176.600 -0.017 0.000 1.002 23 K CA -0.102 56.162 56.287 -0.039 0.000 0.868 23 K CB 1.385 33.875 32.500 -0.016 0.000 1.093 23 K HN 0.897 nan 8.250 nan 0.000 0.454 24 A N 2.949 125.765 122.820 -0.006 0.000 2.292 24 A HA 0.366 4.682 4.320 -0.006 0.000 0.319 24 A C -0.239 177.372 177.584 0.045 0.000 1.206 24 A CA -0.691 51.366 52.037 0.033 0.000 0.835 24 A CB 0.710 19.761 19.000 0.084 0.000 1.164 24 A HN 0.847 nan 8.150 nan 0.000 0.505 25 S N 1.960 117.688 115.700 0.047 0.000 2.579 25 S HA 0.632 5.098 4.470 -0.006 0.000 0.275 25 S C 0.869 175.510 174.600 0.068 0.000 1.345 25 S CA 0.247 58.476 58.200 0.048 0.000 1.031 25 S CB 0.611 63.832 63.200 0.035 0.000 0.892 25 S HN 2.665 nan 8.310 nan 0.000 0.529 26 G N 1.403 110.241 108.800 0.063 0.000 2.484 26 G HA2 0.333 4.289 3.960 -0.006 0.000 0.225 26 G HA3 0.333 4.289 3.960 -0.006 0.000 0.225 26 G C 0.708 175.656 174.900 0.080 0.000 1.250 26 G CA 0.297 45.441 45.100 0.072 0.000 0.926 26 G HN 2.495 nan 8.290 nan 0.000 0.581 27 G N -0.051 108.804 108.800 0.092 0.000 2.565 27 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.295 27 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.295 27 G C 0.050 175.021 174.900 0.119 0.000 1.165 27 G CA 2.005 47.165 45.100 0.099 0.000 0.977 27 G HN 1.740 nan 8.290 nan 0.000 0.546 28 P HA 0.145 nan 4.420 nan 0.000 0.220 28 P C 0.744 178.070 177.300 0.044 0.000 1.148 28 P CA 0.886 64.049 63.100 0.104 0.000 0.803 28 P CB -0.055 31.729 31.700 0.141 0.000 0.782 29 F N 1.261 121.157 119.950 -0.090 0.000 2.471 29 F HA 0.222 4.746 4.527 -0.006 0.000 0.353 29 F C 1.513 177.235 175.800 -0.130 0.000 1.113 29 F CA 0.064 57.979 58.000 -0.143 0.000 1.262 29 F CB 0.495 39.400 39.000 -0.159 0.000 1.146 29 F HN -0.245 nan 8.300 nan 0.000 0.578 30 R N 0.273 120.714 120.500 -0.098 0.000 2.803 30 R HA 0.441 4.777 4.340 -0.006 0.000 0.276 30 R C 0.217 176.396 176.300 -0.203 0.000 0.978 30 R CA -0.573 55.363 56.100 -0.273 0.000 0.939 30 R CB 1.534 31.367 30.300 -0.778 0.000 1.179 30 R HN 0.613 nan 8.270 nan 0.000 0.472 31 S N -0.261 115.368 115.700 -0.117 0.000 2.557 31 S HA 0.100 4.566 4.470 -0.006 0.000 0.223 31 S C -0.117 174.544 174.600 0.103 0.000 0.969 31 S CA -0.464 57.752 58.200 0.026 0.000 0.927 31 S CB -0.287 62.980 63.200 0.110 0.000 0.806 31 S HN 0.584 nan 8.310 nan 0.000 0.489 32 Y N -0.564 119.792 120.300 0.093 0.000 2.485 32 Y HA 0.902 5.448 4.550 -0.006 0.000 0.345 32 Y C 0.031 175.984 175.900 0.089 0.000 0.998 32 Y CA -1.984 56.173 58.100 0.095 0.000 1.059 32 Y CB 0.576 39.073 38.460 0.061 0.000 1.234 32 Y HN 0.104 nan 8.280 nan 0.000 0.461 33 A N 3.279 126.238 122.820 0.230 0.000 2.313 33 A HA 0.663 4.980 4.320 -0.006 0.000 0.261 33 A C -0.538 177.252 177.584 0.343 0.000 1.090 33 A CA -0.531 51.621 52.037 0.191 0.000 0.807 33 A CB 0.086 19.138 19.000 0.088 0.000 1.055 33 A HN 0.786 nan 8.150 nan 0.000 0.492 34 I N 0.319 121.013 120.570 0.208 0.000 2.608 34 I HA 0.363 4.529 4.170 -0.006 0.000 0.295 34 I C -0.028 176.131 176.117 0.071 0.000 1.049 34 I CA -0.178 61.168 61.300 0.076 0.000 1.063 34 I CB 2.363 40.331 38.000 -0.053 0.000 1.248 34 I HN 0.598 nan 8.210 nan 0.000 0.424 35 S N 3.159 118.807 115.700 -0.086 0.000 2.689 35 S HA 0.586 5.052 4.470 -0.006 0.000 0.306 35 S C -1.677 172.715 174.600 -0.346 0.000 1.104 35 S CA -0.529 57.691 58.200 0.033 0.000 0.973 35 S CB 1.613 65.028 63.200 0.357 0.000 1.121 35 S HN 0.411 nan 8.310 nan 0.000 0.523 36 W N 1.098 122.370 121.300 -0.048 0.000 2.532 36 W HA 0.652 5.309 4.660 -0.005 0.000 0.321 36 W C -1.176 175.297 176.519 -0.076 0.000 1.037 36 W CA -0.517 56.795 57.345 -0.055 0.000 1.220 36 W CB 1.252 30.679 29.460 -0.055 0.000 1.361 36 W HN 0.252 nan 8.180 nan 0.000 0.468 37 V N 4.434 124.489 119.914 0.235 0.000 2.588 37 V HA 0.604 4.721 4.120 -0.006 0.000 0.304 37 V C -0.068 176.184 176.094 0.262 0.000 1.042 37 V CA -1.292 61.167 62.300 0.265 0.000 0.877 37 V CB 1.604 33.649 31.823 0.369 0.000 0.996 37 V HN 0.594 nan 8.190 nan 0.000 0.425 38 R N 3.194 123.743 120.500 0.082 0.000 2.873 38 R HA 0.843 5.180 4.340 -0.006 0.000 0.264 38 R C -0.950 175.351 176.300 0.002 0.000 1.026 38 R CA -0.900 55.096 56.100 -0.174 0.000 1.002 38 R CB 2.161 32.037 30.300 -0.708 0.000 1.174 38 R HN 0.646 nan 8.270 nan 0.000 0.488 39 Q N 1.156 120.911 119.800 -0.075 0.000 2.269 39 Q HA 0.470 4.806 4.340 -0.006 0.000 0.263 39 Q C -1.668 174.321 176.000 -0.019 0.000 0.983 39 Q CA -0.596 55.228 55.803 0.035 0.000 0.777 39 Q CB 2.300 31.136 28.738 0.163 0.000 1.273 39 Q HN 0.851 nan 8.270 nan 0.000 0.440 40 A N 4.671 127.499 122.820 0.013 0.000 2.302 40 A HA 0.680 4.996 4.320 -0.006 0.000 0.285 40 A C -2.316 175.292 177.584 0.040 0.000 1.105 40 A CA -1.363 50.689 52.037 0.025 0.000 0.816 40 A CB 0.101 19.129 19.000 0.046 0.000 1.067 40 A HN 0.601 nan 8.150 nan 0.000 0.489 41 P HA 0.101 nan 4.420 nan 0.000 0.261 41 P C 0.841 178.168 177.300 0.045 0.000 1.183 41 P CA 1.731 64.859 63.100 0.047 0.000 0.761 41 P CB 0.397 32.130 31.700 0.055 0.000 0.785 42 G N 1.608 110.433 108.800 0.041 0.000 2.162 42 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.260 42 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.260 42 G C 0.058 174.980 174.900 0.037 0.000 0.976 42 G CA -0.118 45.004 45.100 0.037 0.000 0.655 42 G HN 0.633 nan 8.290 nan 0.000 0.533 43 Q N -0.385 119.441 119.800 0.043 0.000 2.359 43 Q HA 0.607 4.944 4.340 -0.006 0.000 0.275 43 Q C 0.693 176.724 176.000 0.052 0.000 1.082 43 Q CA -0.240 55.591 55.803 0.047 0.000 0.849 43 Q CB 1.834 30.605 28.738 0.054 0.000 1.377 43 Q HN 0.410 nan 8.270 nan 0.000 0.452 44 G N 1.134 109.967 108.800 0.056 0.000 2.572 44 G HA2 0.392 4.348 3.960 -0.006 0.000 0.261 44 G HA3 0.392 4.348 3.960 -0.006 0.000 0.261 44 G C -2.397 172.558 174.900 0.093 0.000 1.197 44 G CA -0.726 44.411 45.100 0.062 0.000 0.870 44 G HN 0.286 nan 8.290 nan 0.000 0.548 45 P HA 0.209 nan 4.420 nan 0.000 0.271 45 P C -0.542 176.881 177.300 0.204 0.000 1.216 45 P CA 0.086 63.290 63.100 0.173 0.000 0.776 45 P CB 0.962 32.782 31.700 0.200 0.000 0.881 46 E N 1.118 121.459 120.200 0.235 0.000 2.176 46 E HA 0.222 4.568 4.350 -0.006 0.000 0.267 46 E C -1.174 175.648 176.600 0.371 0.000 0.893 46 E CA -0.726 55.855 56.400 0.302 0.000 0.761 46 E CB 1.028 30.922 29.700 0.324 0.000 1.133 46 E HN 0.417 nan 8.360 nan 0.000 0.409 47 W N 5.326 126.764 121.300 0.229 0.000 2.266 47 W HA 0.121 4.777 4.660 -0.006 0.000 0.317 47 W C 0.225 176.919 176.519 0.290 0.000 1.310 47 W CA 0.067 57.543 57.345 0.218 0.000 1.207 47 W CB 0.548 30.115 29.460 0.179 0.000 1.199 47 W HN 0.679 nan 8.180 nan 0.000 0.544 48 M N 4.331 123.670 119.600 -0.436 0.000 2.557 48 M HA 0.342 4.818 4.480 -0.006 0.000 0.262 48 M C 1.020 176.833 176.300 -0.812 0.000 1.168 48 M CA 1.239 56.233 55.300 -0.511 0.000 1.194 48 M CB -0.094 32.208 32.600 -0.496 0.000 1.311 48 M HN 0.567 nan 8.290 nan 0.000 0.489 49 G N -0.977 107.105 108.800 -1.197 0.000 2.313 49 G HA2 0.477 4.433 3.960 -0.006 0.000 0.296 49 G HA3 0.477 4.433 3.960 -0.006 0.000 0.296 49 G C -1.642 173.153 174.900 -0.176 0.000 1.356 49 G CA -0.367 44.157 45.100 -0.960 0.000 0.833 49 G HN 0.423 nan 8.290 nan 0.000 0.552 50 G N -1.416 107.473 108.800 0.147 0.000 2.687 50 G HA2 0.801 4.757 3.960 -0.006 0.000 0.291 50 G HA3 0.801 4.757 3.960 -0.006 0.000 0.291 50 G C -1.036 173.946 174.900 0.136 0.000 1.420 50 G CA 0.059 45.317 45.100 0.263 0.000 0.796 50 G HN 1.223 nan 8.290 nan 0.000 0.485 51 I N -0.390 120.261 120.570 0.136 0.000 3.767 51 I HA 0.769 4.936 4.170 -0.006 0.000 0.276 51 I C -2.330 173.831 176.117 0.074 0.000 1.128 51 I CA -2.488 58.864 61.300 0.086 0.000 1.212 51 I CB 2.866 40.932 38.000 0.111 0.000 1.369 51 I HN 0.408 nan 8.210 nan 0.000 0.459 52 P HA 0.383 nan 4.420 nan 0.000 0.298 52 P C -0.047 177.341 177.300 0.146 0.000 1.341 52 P CA -0.169 62.972 63.100 0.070 0.000 1.032 52 P CB 2.849 34.553 31.700 0.006 0.000 1.386 53 I N -1.174 119.432 120.570 0.059 0.000 4.672 53 I HA -0.408 3.759 4.170 -0.006 0.000 0.049 53 I C 1.989 178.088 176.117 -0.030 0.000 0.624 53 I CA 1.867 63.162 61.300 -0.008 0.000 0.742 53 I CB -2.623 35.314 38.000 -0.105 0.000 0.689 53 I HN 0.316 nan 8.210 nan 0.000 0.160 54 F N 1.287 121.244 119.950 0.012 0.000 2.154 54 F HA -0.004 4.519 4.527 -0.006 0.000 0.301 54 F C 2.297 178.110 175.800 0.021 0.000 1.087 54 F CA 2.612 60.624 58.000 0.020 0.000 1.274 54 F CB -0.745 38.278 39.000 0.038 0.000 1.009 54 F HN 0.551 nan 8.300 nan 0.000 0.485 55 G N -0.465 108.454 108.800 0.198 0.000 2.189 55 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.267 55 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.267 55 G C 0.428 175.395 174.900 0.112 0.000 0.975 55 G CA 0.553 45.724 45.100 0.118 0.000 0.644 55 G HN 0.530 nan 8.290 nan 0.000 0.537 56 T N 0.284 114.919 114.554 0.136 0.000 2.898 56 T HA 0.538 4.884 4.350 -0.006 0.000 0.301 56 T C 0.509 175.215 174.700 0.010 0.000 1.049 56 T CA 0.500 62.643 62.100 0.071 0.000 1.095 56 T CB 1.718 70.624 68.868 0.064 0.000 0.976 56 T HN 1.167 nan 8.240 nan 0.000 0.539 57 T N -0.624 113.893 114.554 -0.062 0.000 2.912 57 T HA 0.659 5.006 4.350 -0.006 0.000 0.288 57 T C -0.908 173.581 174.700 -0.352 0.000 1.030 57 T CA -1.205 60.763 62.100 -0.219 0.000 1.020 57 T CB 1.465 70.154 68.868 -0.298 0.000 1.056 57 T HN 0.661 nan 8.240 nan 0.000 0.480 58 K N 1.615 121.773 120.400 -0.404 0.000 2.507 58 K HA 0.506 4.823 4.320 -0.006 0.000 0.251 58 K C -1.619 174.809 176.600 -0.286 0.000 0.943 58 K CA -0.749 55.409 56.287 -0.216 0.000 0.794 58 K CB 1.846 34.412 32.500 0.109 0.000 1.188 58 K HN 0.574 nan 8.250 nan 0.000 0.428 59 Y N 0.185 120.559 120.300 0.124 0.000 2.587 59 Y HA 0.578 5.124 4.550 -0.005 0.000 0.337 59 Y C 0.257 176.219 175.900 0.103 0.000 1.065 59 Y CA -1.200 56.883 58.100 -0.028 0.000 1.126 59 Y CB 1.547 40.018 38.460 0.019 0.000 1.279 59 Y HN 0.631 nan 8.280 nan 0.000 0.489 60 A N 1.905 124.866 122.820 0.236 0.000 2.316 60 A HA 0.481 4.797 4.320 -0.006 0.000 0.284 60 A C -1.880 175.848 177.584 0.240 0.000 1.115 60 A CA -1.579 50.672 52.037 0.355 0.000 0.812 60 A CB 0.259 19.503 19.000 0.408 0.000 1.064 60 A HN 0.611 nan 8.150 nan 0.000 0.489 61 P HA -0.233 nan 4.420 nan 0.000 0.218 61 P C 1.370 178.648 177.300 -0.037 0.000 1.154 61 P CA 1.728 64.872 63.100 0.074 0.000 0.872 61 P CB 0.150 31.885 31.700 0.058 0.000 0.790 62 K N -1.823 118.478 120.400 -0.166 0.000 2.211 62 K HA -0.132 4.184 4.320 -0.006 0.000 0.204 62 K C 1.099 177.314 176.600 -0.641 0.000 1.047 62 K CA 1.378 57.365 56.287 -0.501 0.000 0.935 62 K CB -0.207 31.799 32.500 -0.823 0.000 0.728 62 K HN 0.155 nan 8.250 nan 0.000 0.452 63 F N -0.481 119.476 119.950 0.011 0.000 2.752 63 F HA 0.165 4.689 4.527 -0.006 0.000 0.310 63 F C 0.255 176.004 175.800 -0.086 0.000 1.097 63 F CA -0.739 57.236 58.000 -0.041 0.000 1.238 63 F CB -0.196 38.765 39.000 -0.066 0.000 1.061 63 F HN -0.130 nan 8.300 nan 0.000 0.591 64 Q N 1.511 121.380 119.800 0.114 0.000 2.687 64 Q HA 0.293 4.630 4.340 -0.006 0.000 0.341 64 Q C 1.083 177.083 176.000 -0.001 0.000 1.074 64 Q CA 1.503 57.343 55.803 0.060 0.000 1.115 64 Q CB -0.085 28.727 28.738 0.124 0.000 0.996 64 Q HN 0.629 nan 8.270 nan 0.000 0.397 65 G N 3.732 112.491 108.800 -0.068 0.000 2.316 65 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.203 65 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.203 65 G C 0.435 175.293 174.900 -0.071 0.000 0.999 65 G CA 0.134 45.204 45.100 -0.050 0.000 0.649 65 G HN 0.722 nan 8.290 nan 0.000 0.489 66 R N -0.472 119.977 120.500 -0.084 0.000 2.538 66 R HA 0.636 4.972 4.340 -0.006 0.000 0.372 66 R C -0.140 176.075 176.300 -0.142 0.000 0.950 66 R CA 0.265 56.316 56.100 -0.082 0.000 1.168 66 R CB 0.658 30.947 30.300 -0.019 0.000 1.542 66 R HN 0.678 nan 8.270 nan 0.000 0.536 67 V N 1.199 120.957 119.914 -0.261 0.000 2.513 67 V HA 0.567 4.684 4.120 -0.006 0.000 0.299 67 V C -1.161 174.643 176.094 -0.482 0.000 1.035 67 V CA -0.186 61.898 62.300 -0.360 0.000 0.889 67 V CB 2.128 33.721 31.823 -0.383 0.000 0.988 67 V HN 0.300 nan 8.190 nan 0.000 0.440 68 T N 7.840 122.224 114.554 -0.283 0.000 2.847 68 T HA 0.554 4.900 4.350 -0.006 0.000 0.291 68 T C -0.508 174.186 174.700 -0.011 0.000 0.998 68 T CA -0.035 61.985 62.100 -0.134 0.000 0.967 68 T CB 0.909 69.727 68.868 -0.084 0.000 0.954 68 T HN 0.517 nan 8.240 nan 0.000 0.441 69 I N 3.865 124.557 120.570 0.204 0.000 2.353 69 I HA 0.534 4.700 4.170 -0.006 0.000 0.293 69 I C 0.731 176.963 176.117 0.191 0.000 0.992 69 I CA -0.218 61.202 61.300 0.200 0.000 1.268 69 I CB 1.532 39.720 38.000 0.313 0.000 1.387 69 I HN 0.695 nan 8.210 nan 0.000 0.478 70 T N 2.683 117.356 114.554 0.198 0.000 2.883 70 T HA 0.898 5.245 4.350 -0.006 0.000 0.296 70 T C -0.846 174.017 174.700 0.271 0.000 1.117 70 T CA -0.884 61.327 62.100 0.184 0.000 1.006 70 T CB 2.005 70.936 68.868 0.105 0.000 1.191 70 T HN 0.642 nan 8.240 nan 0.000 0.508 71 A N 0.547 123.487 122.820 0.200 0.000 2.413 71 A HA 0.768 5.084 4.320 -0.006 0.000 0.307 71 A C -1.278 176.407 177.584 0.169 0.000 1.087 71 A CA -0.656 51.484 52.037 0.172 0.000 0.750 71 A CB 1.796 20.821 19.000 0.042 0.000 1.296 71 A HN 0.864 nan 8.150 nan 0.000 0.423 72 D N 0.853 121.354 120.400 0.169 0.000 2.400 72 D HA 0.220 4.856 4.640 -0.006 0.000 0.272 72 D C -0.286 175.994 176.300 -0.034 0.000 1.220 72 D CA -0.240 53.838 54.000 0.130 0.000 0.897 72 D CB 0.596 41.557 40.800 0.267 0.000 1.134 72 D HN 0.397 nan 8.370 nan 0.000 0.507 73 D N 1.520 121.752 120.400 -0.280 0.000 2.263 73 D HA -0.132 4.505 4.640 -0.006 0.000 0.208 73 D C 1.366 177.224 176.300 -0.736 0.000 0.971 73 D CA 0.802 54.364 54.000 -0.730 0.000 0.867 73 D CB 0.199 40.157 40.800 -1.403 0.000 0.929 73 D HN 0.449 nan 8.370 nan 0.000 0.492 74 F N 0.911 120.735 119.950 -0.210 0.000 2.367 74 F HA 0.051 4.574 4.527 -0.006 0.000 0.298 74 F C 2.375 178.193 175.800 0.029 0.000 1.094 74 F CA 0.516 58.538 58.000 0.036 0.000 1.409 74 F CB -0.182 38.890 39.000 0.121 0.000 1.064 74 F HN -0.107 nan 8.300 nan 0.000 0.528 75 A N -0.402 122.517 122.820 0.165 0.000 2.275 75 A HA 0.434 4.750 4.320 -0.006 0.000 0.212 75 A C 1.839 179.445 177.584 0.038 0.000 1.201 75 A CA 0.603 52.706 52.037 0.111 0.000 0.843 75 A CB -1.079 17.997 19.000 0.128 0.000 0.873 75 A HN 0.489 nan 8.150 nan 0.000 0.492 76 G N -0.418 108.364 108.800 -0.030 0.000 2.273 76 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.280 76 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.280 76 G C 0.122 174.982 174.900 -0.068 0.000 1.047 76 G CA 0.595 45.657 45.100 -0.063 0.000 0.869 76 G HN 0.728 nan 8.290 nan 0.000 0.502 77 T N -0.562 113.944 114.554 -0.080 0.000 2.881 77 T HA 0.647 4.993 4.350 -0.006 0.000 0.290 77 T C 0.183 174.789 174.700 -0.158 0.000 1.000 77 T CA 0.006 62.018 62.100 -0.147 0.000 0.978 77 T CB 2.498 71.267 68.868 -0.166 0.000 0.997 77 T HN 1.408 nan 8.240 nan 0.000 0.443 78 V N 1.357 121.176 119.914 -0.159 0.000 2.881 78 V HA 0.853 4.970 4.120 -0.006 0.000 0.316 78 V C -1.654 174.406 176.094 -0.057 0.000 1.070 78 V CA -0.914 61.392 62.300 0.012 0.000 0.976 78 V CB 1.275 33.190 31.823 0.153 0.000 1.038 78 V HN 0.834 nan 8.190 nan 0.000 0.446 79 Y N 2.837 123.280 120.300 0.239 0.000 2.536 79 Y HA 0.796 5.342 4.550 -0.006 0.000 0.347 79 Y C 0.023 175.835 175.900 -0.147 0.000 1.000 79 Y CA -0.971 57.170 58.100 0.068 0.000 1.051 79 Y CB 2.394 40.849 38.460 -0.010 0.000 1.259 79 Y HN 0.649 nan 8.280 nan 0.000 0.468 80 M N 2.869 122.211 119.600 -0.431 0.000 2.204 80 M HA 0.343 4.820 4.480 -0.006 0.000 0.293 80 M C -1.633 174.374 176.300 -0.489 0.000 0.994 80 M CA -0.252 54.598 55.300 -0.749 0.000 0.925 80 M CB 1.947 33.441 32.600 -1.844 0.000 1.577 80 M HN 0.946 nan 8.290 nan 0.000 0.439 81 E N 4.297 124.301 120.200 -0.326 0.000 2.277 81 E HA 0.849 5.195 4.350 -0.006 0.000 0.266 81 E C -1.861 174.585 176.600 -0.257 0.000 0.901 81 E CA -0.633 55.612 56.400 -0.259 0.000 0.782 81 E CB 2.414 32.011 29.700 -0.172 0.000 1.228 81 E HN 0.779 nan 8.360 nan 0.000 0.424 82 L N 2.013 123.233 121.223 -0.006 0.000 2.672 82 L HA 0.516 4.853 4.340 -0.006 0.000 0.256 82 L C -0.816 176.066 176.870 0.021 0.000 0.946 82 L CA -0.641 54.204 54.840 0.009 0.000 0.889 82 L CB 2.369 44.425 42.059 -0.006 0.000 1.441 82 L HN 0.538 nan 8.230 nan 0.000 0.418 83 R N -0.732 119.793 120.500 0.041 0.000 2.888 83 R HA 0.395 4.732 4.340 -0.006 0.000 0.264 83 R C 0.737 177.070 176.300 0.054 0.000 1.045 83 R CA -0.132 55.991 56.100 0.039 0.000 0.962 83 R CB 2.023 32.347 30.300 0.040 0.000 1.210 83 R HN 0.727 nan 8.270 nan 0.000 0.479 84 S N -0.203 115.524 115.700 0.045 0.000 2.447 84 S HA -0.121 4.345 4.470 -0.006 0.000 0.233 84 S C 0.874 175.518 174.600 0.073 0.000 1.006 84 S CA 1.110 59.343 58.200 0.056 0.000 0.957 84 S CB -0.087 63.135 63.200 0.036 0.000 0.773 84 S HN 0.623 nan 8.310 nan 0.000 0.507 85 E N 1.165 121.409 120.200 0.072 0.000 2.511 85 E HA 0.016 4.363 4.350 -0.006 0.000 0.196 85 E C 0.711 177.385 176.600 0.124 0.000 1.066 85 E CA 0.573 57.024 56.400 0.086 0.000 0.871 85 E CB -0.026 29.717 29.700 0.071 0.000 0.863 85 E HN 0.555 nan 8.360 nan 0.000 0.520 86 D N 0.197 120.683 120.400 0.143 0.000 2.349 86 D HA -0.026 4.611 4.640 -0.006 0.000 0.215 86 D C 0.013 176.455 176.300 0.237 0.000 1.016 86 D CA 0.413 54.539 54.000 0.210 0.000 0.870 86 D CB 0.132 41.043 40.800 0.186 0.000 0.917 86 D HN -0.018 nan 8.370 nan 0.000 0.524 87 T N 1.675 116.329 114.554 0.166 0.000 2.792 87 T HA 0.389 4.736 4.350 -0.006 0.000 0.286 87 T C 0.231 175.021 174.700 0.150 0.000 0.970 87 T CA 0.138 62.336 62.100 0.164 0.000 1.187 87 T CB 0.455 69.401 68.868 0.129 0.000 0.915 87 T HN 0.148 nan 8.240 nan 0.000 0.529 88 A N 4.051 126.982 122.820 0.186 0.000 2.515 88 A HA 0.697 5.014 4.320 -0.006 0.000 0.292 88 A C -1.149 176.459 177.584 0.039 0.000 1.065 88 A CA -1.017 51.044 52.037 0.040 0.000 0.641 88 A CB 1.018 19.928 19.000 -0.151 0.000 1.306 88 A HN 0.663 nan 8.150 nan 0.000 0.441 89 M N 0.879 120.407 119.600 -0.120 0.000 2.144 89 M HA 0.627 5.103 4.480 -0.006 0.000 0.356 89 M C -1.862 174.198 176.300 -0.400 0.000 1.217 89 M CA 0.185 55.365 55.300 -0.200 0.000 1.087 89 M CB -0.008 32.410 32.600 -0.303 0.000 1.609 89 M HN 0.462 nan 8.290 nan 0.000 0.467 90 Y N 4.975 125.153 120.300 -0.203 0.000 2.342 90 Y HA 0.442 4.988 4.550 -0.007 0.000 0.338 90 Y C -1.304 174.604 175.900 0.012 0.000 0.965 90 Y CA -0.294 57.792 58.100 -0.024 0.000 1.159 90 Y CB 0.781 39.273 38.460 0.055 0.000 1.157 90 Y HN 0.530 nan 8.280 nan 0.000 0.486 91 Y N 2.218 122.718 120.300 0.334 0.000 2.360 91 Y HA 0.435 4.981 4.550 -0.006 0.000 0.337 91 Y C 0.360 176.263 175.900 0.004 0.000 1.039 91 Y CA -1.646 56.598 58.100 0.241 0.000 1.109 91 Y CB 1.020 39.704 38.460 0.373 0.000 1.201 91 Y HN 0.672 nan 8.280 nan 0.000 0.458 92 c N 1.294 119.759 118.600 -0.226 0.000 2.401 92 c HA 0.975 5.541 4.570 -0.006 0.000 0.365 92 c C 0.105 173.859 174.090 -0.559 0.000 1.250 92 c CA -0.712 55.101 56.329 -0.860 0.000 2.131 92 c CB -0.359 41.326 42.510 -1.375 0.000 2.445 92 c HN 0.985 nan 8.230 nan 0.000 0.550 93 A N 3.602 125.987 122.820 -0.726 0.000 2.455 93 A HA 0.762 5.078 4.320 -0.006 0.000 0.300 93 A C -0.542 176.624 177.584 -0.696 0.000 1.040 93 A CA -0.705 50.790 52.037 -0.903 0.000 0.697 93 A CB 0.916 18.896 19.000 -1.700 0.000 1.265 93 A HN 1.086 nan 8.150 nan 0.000 0.407 94 K N 2.540 122.616 120.400 -0.541 0.000 2.118 94 K HA 0.589 4.906 4.320 -0.006 0.000 0.267 94 K C -0.628 175.714 176.600 -0.429 0.000 0.991 94 K CA -0.550 55.536 56.287 -0.335 0.000 0.916 94 K CB 0.780 33.113 32.500 -0.278 0.000 1.041 94 K HN 0.792 nan 8.250 nan 0.000 0.455 95 H N 2.047 121.062 119.070 -0.092 0.000 2.500 95 H HA 0.129 4.681 4.556 -0.006 0.000 0.351 95 H C 0.795 176.074 175.328 -0.082 0.000 1.281 95 H CA -0.528 55.466 56.048 -0.090 0.000 1.368 95 H CB 1.124 30.850 29.762 -0.060 0.000 1.616 95 H HN 0.626 nan 8.280 nan 0.000 0.591 96 M N 0.153 119.796 119.600 0.071 0.000 2.319 96 M HA 0.006 4.482 4.480 -0.006 0.000 0.265 96 M C 1.112 177.457 176.300 0.074 0.000 1.068 96 M CA 1.436 56.747 55.300 0.018 0.000 1.118 96 M CB 0.257 32.861 32.600 0.007 0.000 1.395 96 M HN 0.696 nan 8.290 nan 0.000 0.435 97 G N -1.975 106.889 108.800 0.107 0.000 3.166 97 G HA2 0.249 4.205 3.960 -0.006 0.000 0.267 97 G HA3 0.249 4.205 3.960 -0.006 0.000 0.267 97 G C -0.332 174.657 174.900 0.148 0.000 1.256 97 G CA -0.347 44.837 45.100 0.140 0.000 0.859 97 G HN 0.342 nan 8.290 nan 0.000 0.590 98 Y N -0.772 119.560 120.300 0.055 0.000 2.457 98 Y HA 0.197 4.743 4.550 -0.006 0.000 0.292 98 Y C 2.398 178.264 175.900 -0.057 0.000 1.125 98 Y CA 1.569 59.685 58.100 0.027 0.000 1.254 98 Y CB -0.010 38.478 38.460 0.047 0.000 1.012 98 Y HN 0.370 nan 8.280 nan 0.000 0.555 99 Q N 0.543 119.913 119.800 -0.717 0.000 2.107 99 Q HA 0.235 4.571 4.340 -0.006 0.000 0.195 99 Q C -0.156 175.498 176.000 -0.578 0.000 0.964 99 Q CA 0.861 56.280 55.803 -0.640 0.000 0.833 99 Q CB 0.326 28.655 28.738 -0.682 0.000 0.910 99 Q HN 0.467 nan 8.270 nan 0.000 0.465 100 M N 1.125 120.696 119.600 -0.047 0.000 2.182 100 M HA 0.105 4.582 4.480 -0.006 0.000 0.266 100 M C -1.246 175.024 176.300 -0.050 0.000 0.989 100 M CA -0.401 54.747 55.300 -0.253 0.000 1.003 100 M CB 2.087 34.335 32.600 -0.587 0.000 1.812 100 M HN 0.056 nan 8.290 nan 0.000 0.472 101 D N 0.896 121.238 120.400 -0.096 0.000 2.367 101 D HA 0.160 4.796 4.640 -0.006 0.000 0.207 101 D C 0.000 176.325 176.300 0.041 0.000 1.034 101 D CA 0.348 54.349 54.000 0.002 0.000 0.861 101 D CB 0.644 41.419 40.800 -0.042 0.000 0.943 101 D HN 0.293 nan 8.370 nan 0.000 0.515 102 V N 0.454 120.346 119.914 -0.036 0.000 2.686 102 V HA 0.428 4.545 4.120 -0.006 0.000 0.306 102 V C -1.516 174.558 176.094 -0.034 0.000 1.065 102 V CA -0.914 61.400 62.300 0.023 0.000 0.894 102 V CB 2.232 33.998 31.823 -0.095 0.000 1.004 102 V HN 0.025 nan 8.190 nan 0.000 0.424 103 W N 1.765 122.977 121.300 -0.147 0.000 2.781 103 W HA 0.758 5.414 4.660 -0.006 0.000 0.345 103 W C 0.636 177.105 176.519 -0.084 0.000 1.085 103 W CA -0.595 56.661 57.345 -0.148 0.000 1.198 103 W CB 1.632 30.961 29.460 -0.218 0.000 1.423 103 W HN 0.777 nan 8.180 nan 0.000 0.532 104 G N 0.678 109.583 108.800 0.175 0.000 2.634 104 G HA2 0.232 4.188 3.960 -0.006 0.000 0.255 104 G HA3 0.232 4.188 3.960 -0.006 0.000 0.255 104 G C 0.660 175.736 174.900 0.293 0.000 1.205 104 G CA -0.492 44.710 45.100 0.170 0.000 0.884 104 G HN 0.330 nan 8.290 nan 0.000 0.549 105 K N -0.390 120.140 120.400 0.217 0.000 2.209 105 K HA 0.232 4.549 4.320 -0.006 0.000 0.204 105 K C 1.307 178.114 176.600 0.344 0.000 1.048 105 K CA 0.972 57.396 56.287 0.229 0.000 0.940 105 K CB -0.658 31.919 32.500 0.128 0.000 0.729 105 K HN 2.027 nan 8.250 nan 0.000 0.451 106 G N -1.477 107.486 108.800 0.271 0.000 2.525 106 G HA2 0.010 3.966 3.960 -0.006 0.000 0.685 106 G HA3 0.010 3.966 3.960 -0.006 0.000 0.685 106 G C -0.509 174.400 174.900 0.015 0.000 1.285 106 G CA -0.373 44.725 45.100 -0.004 0.000 0.849 106 G HN 0.296 nan 8.290 nan 0.000 0.653 107 T N -0.137 114.419 114.554 0.003 0.000 2.916 107 T HA 0.793 5.139 4.350 -0.006 0.000 0.298 107 T C 0.426 175.165 174.700 0.064 0.000 1.031 107 T CA 0.669 62.799 62.100 0.050 0.000 0.993 107 T CB 1.293 70.214 68.868 0.089 0.000 1.045 107 T HN 1.833 nan 8.240 nan 0.000 0.454 108 T N 1.128 115.711 114.554 0.048 0.000 2.845 108 T HA 0.641 4.987 4.350 -0.006 0.000 0.288 108 T C 0.040 174.784 174.700 0.074 0.000 0.980 108 T CA -0.740 61.407 62.100 0.078 0.000 1.071 108 T CB 1.275 70.171 68.868 0.045 0.000 0.941 108 T HN 0.685 nan 8.240 nan 0.000 0.487 109 V N 2.679 122.666 119.914 0.121 0.000 2.448 109 V HA 0.650 4.766 4.120 -0.006 0.000 0.295 109 V C -0.493 175.666 176.094 0.108 0.000 1.025 109 V CA -0.354 61.974 62.300 0.047 0.000 0.859 109 V CB 1.728 33.484 31.823 -0.112 0.000 0.988 109 V HN 1.124 nan 8.190 nan 0.000 0.431 110 T N 6.484 121.095 114.554 0.096 0.000 2.749 110 T HA 0.521 4.867 4.350 -0.006 0.000 0.287 110 T C -0.328 174.459 174.700 0.146 0.000 0.970 110 T CA -0.275 61.909 62.100 0.139 0.000 0.980 110 T CB 1.236 70.202 68.868 0.163 0.000 0.924 110 T HN 0.642 nan 8.240 nan 0.000 0.456 111 V N 3.592 123.585 119.914 0.133 0.000 2.294 111 V HA 0.611 4.727 4.120 -0.006 0.000 0.272 111 V C 0.211 176.364 176.094 0.099 0.000 1.027 111 V CA -0.497 61.863 62.300 0.101 0.000 0.823 111 V CB 0.787 32.652 31.823 0.070 0.000 1.030 111 V HN 0.918 nan 8.190 nan 0.000 0.457 112 S N 2.842 118.601 115.700 0.099 0.000 2.570 112 S HA 0.447 4.914 4.470 -0.006 0.000 0.286 112 S C 1.014 175.545 174.600 -0.115 0.000 1.099 112 S CA 0.106 58.300 58.200 -0.009 0.000 0.913 112 S CB 2.268 65.462 63.200 -0.009 0.000 1.085 112 S HN 0.824 nan 8.310 nan 0.000 0.480 113 S N 2.126 117.726 115.700 -0.168 0.000 2.562 113 S HA 0.320 4.786 4.470 -0.006 0.000 0.221 113 S C 0.863 175.305 174.600 -0.262 0.000 0.975 113 S CA 0.174 58.274 58.200 -0.166 0.000 0.918 113 S CB -0.489 62.637 63.200 -0.122 0.000 0.772 113 S HN 1.094 nan 8.310 nan 0.000 0.531 114 A N 2.041 124.559 122.820 -0.503 0.000 2.477 114 A HA 0.563 4.879 4.320 -0.006 0.000 0.246 114 A C 0.606 177.881 177.584 -0.514 0.000 1.078 114 A CA -0.455 51.174 52.037 -0.680 0.000 0.770 114 A CB 0.122 18.308 19.000 -1.357 0.000 1.011 114 A HN 0.417 nan 8.150 nan 0.000 0.494 115 S N 0.455 116.029 115.700 -0.210 0.000 2.645 115 S HA 0.480 4.946 4.470 -0.006 0.000 0.266 115 S C 0.736 175.453 174.600 0.195 0.000 1.258 115 S CA 0.037 58.239 58.200 0.004 0.000 0.990 115 S CB 0.884 64.096 63.200 0.020 0.000 0.967 115 S HN 1.089 nan 8.310 nan 0.000 0.556 116 T N -0.137 114.607 114.554 0.317 0.000 2.851 116 T HA 0.368 4.714 4.350 -0.006 0.000 0.298 116 T C -0.548 174.328 174.700 0.293 0.000 0.977 116 T CA -0.486 61.868 62.100 0.424 0.000 1.126 116 T CB 0.018 69.054 68.868 0.280 0.000 0.916 116 T HN 0.620 nan 8.240 nan 0.000 0.529 117 K N 2.932 123.531 120.400 0.333 0.000 2.443 117 K HA 0.584 4.900 4.320 -0.006 0.000 0.252 117 K C 0.305 177.022 176.600 0.194 0.000 0.933 117 K CA -0.874 55.542 56.287 0.216 0.000 0.792 117 K CB 1.647 34.242 32.500 0.158 0.000 1.185 117 K HN 0.874 nan 8.250 nan 0.000 0.425 118 G N 3.736 112.626 108.800 0.149 0.000 2.527 118 G HA2 0.293 4.249 3.960 -0.006 0.000 0.248 118 G HA3 0.293 4.249 3.960 -0.006 0.000 0.248 118 G C -2.345 172.561 174.900 0.010 0.000 1.231 118 G CA -0.979 44.170 45.100 0.081 0.000 0.838 118 G HN 0.479 nan 8.290 nan 0.000 0.570 119 P HA 0.246 nan 4.420 nan 0.000 0.276 119 P C -0.435 176.833 177.300 -0.054 0.000 1.252 119 P CA -0.421 62.672 63.100 -0.012 0.000 0.802 119 P CB 1.324 32.968 31.700 -0.093 0.000 1.035 120 S N 0.086 115.751 115.700 -0.058 0.000 2.480 120 S HA 0.376 4.843 4.470 -0.006 0.000 0.286 120 S C -0.127 174.267 174.600 -0.342 0.000 1.180 120 S CA -0.600 57.453 58.200 -0.245 0.000 1.075 120 S CB 0.722 63.799 63.200 -0.206 0.000 0.996 120 S HN 0.205 nan 8.310 nan 0.000 0.487 121 V N 4.723 124.347 119.914 -0.484 0.000 2.326 121 V HA 0.443 4.559 4.120 -0.006 0.000 0.281 121 V C -0.975 174.833 176.094 -0.478 0.000 1.015 121 V CA -0.521 61.569 62.300 -0.349 0.000 0.823 121 V CB -0.040 31.653 31.823 -0.216 0.000 1.009 121 V HN 0.722 nan 8.190 nan 0.000 0.436 122 F N 6.442 126.398 119.950 0.011 0.000 2.432 122 F HA 0.650 5.173 4.527 -0.006 0.000 0.329 122 F C -1.931 173.889 175.800 0.034 0.000 1.076 122 F CA -2.738 55.274 58.000 0.021 0.000 1.018 122 F CB 1.370 40.383 39.000 0.022 0.000 1.201 122 F HN 0.270 nan 8.300 nan 0.000 0.489 123 P HA 0.297 nan 4.420 nan 0.000 0.282 123 P C -1.148 176.253 177.300 0.167 0.000 1.249 123 P CA -0.265 62.945 63.100 0.184 0.000 0.806 123 P CB 1.406 33.201 31.700 0.158 0.000 0.984 124 L N 2.152 123.469 121.223 0.158 0.000 2.295 124 L HA 0.537 4.874 4.340 -0.006 0.000 0.281 124 L C 0.650 177.570 176.870 0.084 0.000 1.018 124 L CA -0.862 54.041 54.840 0.105 0.000 0.841 124 L CB 1.268 43.384 42.059 0.094 0.000 1.218 124 L HN 0.384 nan 8.230 nan 0.000 0.424 125 A N 5.090 127.947 122.820 0.062 0.000 2.340 125 A HA 0.721 5.037 4.320 -0.006 0.000 0.268 125 A C -2.030 175.568 177.584 0.023 0.000 1.100 125 A CA -1.053 51.014 52.037 0.051 0.000 0.803 125 A CB -0.054 18.976 19.000 0.050 0.000 1.043 125 A HN 0.479 nan 8.150 nan 0.000 0.488 137 T N -1.056 113.490 114.554 -0.013 0.000 3.057 137 T HA 0.933 5.279 4.350 -0.006 0.000 0.312 137 T C 0.521 175.205 174.700 -0.027 0.000 1.227 137 T CA 0.037 62.125 62.100 -0.022 0.000 0.929 137 T CB 1.458 70.309 68.868 -0.027 0.000 1.986 137 T HN 2.350 nan 8.240 nan 0.000 0.579 138 A N -0.777 122.017 122.820 -0.044 0.000 2.590 138 A HA 0.720 5.036 4.320 -0.006 0.000 0.294 138 A C -1.085 176.450 177.584 -0.081 0.000 1.046 138 A CA -0.620 51.388 52.037 -0.048 0.000 0.684 138 A CB 0.480 19.457 19.000 -0.038 0.000 1.279 138 A HN 1.446 nan 8.150 nan 0.000 0.415 139 A N 1.089 123.866 122.820 -0.072 0.000 2.317 139 A HA 0.849 5.165 4.320 -0.006 0.000 0.327 139 A C -0.217 177.304 177.584 -0.105 0.000 1.178 139 A CA -0.269 51.712 52.037 -0.093 0.000 0.817 139 A CB 0.323 19.291 19.000 -0.053 0.000 1.189 139 A HN 2.087 nan 8.150 nan 0.000 0.489 140 L N 0.071 121.193 121.223 -0.169 0.000 2.327 140 L HA 1.089 5.426 4.340 -0.006 0.000 0.258 140 L C 0.012 176.833 176.870 -0.081 0.000 1.024 140 L CA -0.640 54.123 54.840 -0.127 0.000 0.825 140 L CB 2.021 43.967 42.059 -0.188 0.000 1.386 140 L HN 0.958 nan 8.230 nan 0.000 0.417 141 G N -0.717 108.152 108.800 0.115 0.000 2.570 141 G HA2 0.554 4.510 3.960 -0.006 0.000 0.310 141 G HA3 0.554 4.510 3.960 -0.006 0.000 0.310 141 G C -2.065 173.094 174.900 0.432 0.000 1.266 141 G CA -0.495 44.813 45.100 0.347 0.000 0.825 141 G HN 0.775 nan 8.290 nan 0.000 0.483 142 c N -0.381 118.424 118.600 0.343 0.000 2.535 142 c HA 0.652 5.218 4.570 -0.006 0.000 0.319 142 c C -0.556 173.616 174.090 0.136 0.000 1.171 142 c CA -0.580 55.853 56.329 0.173 0.000 1.394 142 c CB 0.701 43.211 42.510 -0.001 0.000 1.990 142 c HN 0.752 nan 8.230 nan 0.000 0.466 143 L N 4.677 125.991 121.223 0.151 0.000 2.265 143 L HA 0.643 4.979 4.340 -0.006 0.000 0.288 143 L C -0.486 176.475 176.870 0.151 0.000 1.058 143 L CA 0.326 55.266 54.840 0.166 0.000 0.809 143 L CB 0.978 43.170 42.059 0.222 0.000 1.179 143 L HN 0.509 nan 8.230 nan 0.000 0.429 144 V N 5.623 125.614 119.914 0.129 0.000 2.313 144 V HA 0.462 4.578 4.120 -0.006 0.000 0.278 144 V C -0.149 176.079 176.094 0.223 0.000 1.017 144 V CA -0.682 61.680 62.300 0.102 0.000 0.823 144 V CB 1.105 32.944 31.823 0.027 0.000 1.010 144 V HN 0.737 nan 8.190 nan 0.000 0.443 145 K N 3.255 123.780 120.400 0.209 0.000 2.270 145 K HA 0.497 4.813 4.320 -0.006 0.000 0.255 145 K C -0.441 176.276 176.600 0.195 0.000 0.936 145 K CA -0.304 56.116 56.287 0.221 0.000 0.809 145 K CB 1.033 33.705 32.500 0.286 0.000 1.131 145 K HN 0.569 nan 8.250 nan 0.000 0.427 146 D N 3.269 123.743 120.400 0.122 0.000 3.205 146 D HA -0.258 4.379 4.640 -0.006 0.000 0.227 146 D C -1.157 175.207 176.300 0.108 0.000 1.171 146 D CA 1.272 55.308 54.000 0.060 0.000 0.929 146 D CB -1.016 39.822 40.800 0.065 0.000 0.900 146 D HN 0.506 nan 8.370 nan 0.000 0.404 147 Y N -0.956 119.377 120.300 0.055 0.000 2.536 147 Y HA 0.778 5.325 4.550 -0.005 0.000 0.347 147 Y C -1.147 174.885 175.900 0.220 0.000 1.000 147 Y CA -1.757 56.328 58.100 -0.025 0.000 1.051 147 Y CB 1.605 39.851 38.460 -0.355 0.000 1.259 147 Y HN 0.009 nan 8.280 nan 0.000 0.468 148 F N 4.914 124.982 119.950 0.196 0.000 2.581 148 F HA 0.785 5.310 4.527 -0.004 0.000 0.311 148 F C -3.030 173.015 175.800 0.409 0.000 1.113 148 F CA -2.314 55.867 58.000 0.301 0.000 0.935 148 F CB 2.639 41.737 39.000 0.162 0.000 1.232 148 F HN 0.449 nan 8.300 nan 0.000 0.445 149 P HA 0.280 nan 4.420 nan 0.000 0.328 149 P C -1.167 176.093 177.300 -0.066 0.000 1.288 149 P CA -0.402 62.277 63.100 -0.702 0.000 0.786 149 P CB 1.221 32.227 31.700 -1.156 0.000 1.388 150 E N 0.334 120.353 120.200 -0.301 0.000 2.398 150 E HA 0.185 4.532 4.350 -0.006 0.000 0.263 150 E C -1.703 174.837 176.600 -0.100 0.000 1.046 150 E CA -0.629 55.655 56.400 -0.193 0.000 0.908 150 E CB -0.421 29.079 29.700 -0.333 0.000 0.963 150 E HN 0.435 nan 8.360 nan 0.000 0.431 151 P HA 0.449 nan 4.420 nan 0.000 0.310 151 P C -1.173 176.106 177.300 -0.036 0.000 1.292 151 P CA -0.693 62.377 63.100 -0.050 0.000 0.861 151 P CB 1.543 33.205 31.700 -0.064 0.000 1.337 152 V N -1.145 118.693 119.914 -0.127 0.000 2.971 152 V HA 0.537 4.654 4.120 -0.006 0.000 0.309 152 V C -1.151 174.860 176.094 -0.139 0.000 1.130 152 V CA -0.375 61.804 62.300 -0.201 0.000 0.964 152 V CB 2.176 33.643 31.823 -0.594 0.000 1.029 152 V HN 0.665 nan 8.190 nan 0.000 0.427 153 T N 5.433 119.915 114.554 -0.120 0.000 2.771 153 T HA 0.720 5.066 4.350 -0.006 0.000 0.281 153 T C -0.321 174.310 174.700 -0.116 0.000 0.982 153 T CA -0.347 61.698 62.100 -0.092 0.000 0.978 153 T CB 1.392 70.216 68.868 -0.074 0.000 0.930 153 T HN 0.593 nan 8.240 nan 0.000 0.447 163 S N -0.352 115.387 115.700 0.065 0.000 3.473 163 S HA -0.187 4.280 4.470 -0.006 0.000 0.339 163 S C 1.240 175.866 174.600 0.043 0.000 1.148 163 S CA 1.782 60.002 58.200 0.034 0.000 0.969 163 S CB -1.343 61.872 63.200 0.026 0.000 0.936 163 S HN 1.233 nan 8.310 nan 0.000 0.530 164 G N -0.834 108.009 108.800 0.071 0.000 2.159 164 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.227 164 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.227 164 G C 0.767 175.717 174.900 0.083 0.000 0.986 164 G CA 0.871 46.014 45.100 0.073 0.000 0.651 164 G HN 1.541 nan 8.290 nan 0.000 0.523 165 A N -0.275 122.605 122.820 0.099 0.000 1.874 165 A HA 0.517 4.833 4.320 -0.006 0.000 0.214 165 A C 1.366 179.010 177.584 0.101 0.000 1.189 165 A CA 1.129 53.219 52.037 0.088 0.000 0.615 165 A CB -0.112 18.938 19.000 0.084 0.000 0.830 165 A HN 0.816 nan 8.150 nan 0.000 0.443 166 L N 1.493 122.804 121.223 0.148 0.000 2.283 166 L HA 0.235 4.571 4.340 -0.006 0.000 0.287 166 L C 1.123 178.062 176.870 0.114 0.000 1.073 166 L CA 0.112 55.029 54.840 0.128 0.000 0.822 166 L CB 0.818 42.967 42.059 0.150 0.000 1.186 166 L HN 0.489 nan 8.230 nan 0.000 0.436 167 T N -2.000 112.594 114.554 0.067 0.000 3.085 167 T HA 0.104 4.451 4.350 -0.006 0.000 0.241 167 T C 1.185 175.897 174.700 0.020 0.000 0.988 167 T CA 0.368 62.499 62.100 0.053 0.000 1.117 167 T CB -0.054 68.838 68.868 0.040 0.000 0.978 167 T HN 0.573 nan 8.240 nan 0.000 0.454 168 S N 1.263 116.968 115.700 0.007 0.000 2.626 168 S HA 0.471 4.937 4.470 -0.006 0.000 0.303 168 S C 1.119 175.699 174.600 -0.034 0.000 1.256 168 S CA 0.341 58.534 58.200 -0.012 0.000 1.069 168 S CB -1.324 61.871 63.200 -0.008 0.000 0.807 168 S HN 1.641 nan 8.310 nan 0.000 0.500 172 H N 1.245 120.348 119.070 0.054 0.000 3.240 172 H HA 0.527 5.079 4.556 -0.006 0.000 0.326 172 H C -0.862 174.536 175.328 0.116 0.000 1.015 172 H CA -0.231 55.816 56.048 -0.002 0.000 1.504 172 H CB 1.434 31.155 29.762 -0.069 0.000 1.754 172 H HN 0.689 nan 8.280 nan 0.000 0.505 173 T N 5.058 119.810 114.554 0.330 0.000 2.845 173 T HA 0.216 4.562 4.350 -0.006 0.000 0.288 173 T C -0.393 174.444 174.700 0.229 0.000 0.980 173 T CA -0.177 62.104 62.100 0.301 0.000 1.071 173 T CB 0.376 69.369 68.868 0.208 0.000 0.941 173 T HN 0.217 nan 8.240 nan 0.000 0.487 174 F N 3.135 123.144 119.950 0.098 0.000 2.425 174 F HA 0.424 4.947 4.527 -0.006 0.000 0.331 174 F C -1.757 174.099 175.800 0.094 0.000 1.085 174 F CA -2.557 55.481 58.000 0.064 0.000 1.028 174 F CB 0.479 39.457 39.000 -0.036 0.000 1.177 174 F HN 0.337 nan 8.300 nan 0.000 0.487 175 P HA 0.101 nan 4.420 nan 0.000 0.264 175 P C -0.662 176.765 177.300 0.212 0.000 1.183 175 P CA -0.169 63.043 63.100 0.186 0.000 0.763 175 P CB 0.261 32.052 31.700 0.152 0.000 0.807 176 A N 3.234 126.173 122.820 0.199 0.000 2.429 176 A HA 0.264 4.581 4.320 -0.006 0.000 0.242 176 A C 0.091 177.803 177.584 0.214 0.000 1.088 176 A CA -0.223 51.951 52.037 0.229 0.000 0.784 176 A CB 0.181 19.341 19.000 0.267 0.000 1.038 176 A HN 0.445 nan 8.150 nan 0.000 0.501 177 V N 1.191 121.214 119.914 0.182 0.000 2.612 177 V HA 0.489 4.606 4.120 -0.006 0.000 0.301 177 V C -0.681 175.472 176.094 0.097 0.000 1.046 177 V CA -0.689 61.682 62.300 0.120 0.000 0.946 177 V CB 1.535 33.395 31.823 0.062 0.000 1.003 177 V HN 0.808 nan 8.190 nan 0.000 0.459 178 L N 6.006 127.244 121.223 0.025 0.000 2.272 178 L HA 0.456 4.793 4.340 -0.006 0.000 0.284 178 L C 0.281 177.071 176.870 -0.134 0.000 1.045 178 L CA 0.388 55.143 54.840 -0.143 0.000 0.842 178 L CB 0.960 42.942 42.059 -0.127 0.000 1.224 178 L HN 0.739 nan 8.230 nan 0.000 0.430 179 Q N 2.056 121.757 119.800 -0.165 0.000 2.474 179 Q HA 0.212 4.548 4.340 -0.006 0.000 0.256 179 Q C 0.596 176.523 176.000 -0.121 0.000 1.048 179 Q CA -0.194 55.540 55.803 -0.115 0.000 0.922 179 Q CB 0.531 29.205 28.738 -0.106 0.000 1.288 179 Q HN 0.723 nan 8.270 nan 0.000 0.484 183 G N 1.954 110.636 108.800 -0.198 0.000 2.268 183 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.240 183 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.240 183 G C 0.027 174.724 174.900 -0.338 0.000 1.010 183 G CA 0.196 45.129 45.100 -0.277 0.000 0.618 183 G HN 0.700 nan 8.290 nan 0.000 0.516 184 L N 0.275 121.349 121.223 -0.248 0.000 2.436 184 L HA 0.548 4.885 4.340 -0.006 0.000 0.265 184 L C 0.746 177.425 176.870 -0.318 0.000 1.168 184 L CA -0.748 53.983 54.840 -0.182 0.000 0.815 184 L CB 0.323 42.329 42.059 -0.087 0.000 1.109 184 L HN 0.162 nan 8.230 nan 0.000 0.462 185 Y N -0.118 119.979 120.300 -0.337 0.000 2.453 185 Y HA 0.417 4.964 4.550 -0.004 0.000 0.326 185 Y C 0.347 175.925 175.900 -0.538 0.000 1.186 185 Y CA -0.309 57.475 58.100 -0.526 0.000 1.200 185 Y CB 1.977 39.883 38.460 -0.922 0.000 1.247 185 Y HN 0.448 nan 8.280 nan 0.000 0.482 186 S N 1.996 117.671 115.700 -0.042 0.000 2.546 186 S HA 0.719 5.185 4.470 -0.006 0.000 0.272 186 S C -1.706 173.027 174.600 0.221 0.000 1.140 186 S CA -0.721 57.552 58.200 0.122 0.000 0.920 186 S CB 1.323 64.573 63.200 0.083 0.000 1.083 186 S HN 0.508 nan 8.310 nan 0.000 0.476 187 L N 0.324 121.727 121.223 0.301 0.000 2.341 187 L HA 1.057 5.393 4.340 -0.006 0.000 0.254 187 L C -0.622 176.345 176.870 0.161 0.000 1.040 187 L CA -0.760 54.215 54.840 0.226 0.000 0.837 187 L CB 1.453 43.667 42.059 0.259 0.000 1.425 187 L HN 0.605 nan 8.230 nan 0.000 0.414 188 S N -0.830 114.952 115.700 0.136 0.000 2.540 188 S HA 0.794 5.261 4.470 -0.006 0.000 0.275 188 S C -0.799 173.923 174.600 0.203 0.000 1.123 188 S CA -0.408 57.859 58.200 0.112 0.000 0.907 188 S CB 1.352 64.561 63.200 0.015 0.000 1.081 188 S HN 1.073 nan 8.310 nan 0.000 0.476 189 S N 1.600 117.448 115.700 0.247 0.000 2.449 189 S HA 0.741 5.208 4.470 -0.006 0.000 0.310 189 S C -0.895 173.975 174.600 0.449 0.000 1.096 189 S CA -0.497 57.938 58.200 0.392 0.000 1.095 189 S CB 0.553 63.988 63.200 0.392 0.000 1.007 189 S HN 0.794 nan 8.310 nan 0.000 0.474 190 V N 4.662 124.794 119.914 0.364 0.000 2.735 190 V HA 0.701 4.818 4.120 -0.006 0.000 0.310 190 V C -0.515 175.581 176.094 0.003 0.000 1.061 190 V CA -0.802 61.598 62.300 0.167 0.000 0.913 190 V CB 1.779 33.686 31.823 0.140 0.000 1.005 190 V HN 0.707 nan 8.190 nan 0.000 0.428 191 V N 3.348 123.100 119.914 -0.270 0.000 2.531 191 V HA 0.546 4.662 4.120 -0.006 0.000 0.301 191 V C 0.081 176.000 176.094 -0.292 0.000 1.034 191 V CA 0.046 62.117 62.300 -0.383 0.000 0.865 191 V CB 2.397 33.734 31.823 -0.809 0.000 0.995 191 V HN 1.006 nan 8.190 nan 0.000 0.424 192 T N 6.698 121.146 114.554 -0.177 0.000 2.794 192 T HA 0.573 4.920 4.350 -0.006 0.000 0.296 192 T C -0.348 174.249 174.700 -0.171 0.000 0.949 192 T CA 0.054 62.072 62.100 -0.138 0.000 1.101 192 T CB 0.879 69.707 68.868 -0.066 0.000 0.905 192 T HN 1.052 nan 8.240 nan 0.000 0.516 193 V N 2.146 121.956 119.914 -0.173 0.000 3.114 193 V HA 0.762 4.878 4.120 -0.006 0.000 0.308 193 V C -2.881 173.168 176.094 -0.076 0.000 1.168 193 V CA -3.079 59.128 62.300 -0.155 0.000 1.015 193 V CB 1.951 33.597 31.823 -0.295 0.000 1.050 193 V HN 0.528 nan 8.190 nan 0.000 0.433 194 P HA 0.197 nan 4.420 nan 0.000 0.267 194 P C 0.816 178.120 177.300 0.007 0.000 1.209 194 P CA 0.281 63.379 63.100 -0.005 0.000 0.763 194 P CB 1.273 32.980 31.700 0.013 0.000 0.816 195 S N 2.519 118.219 115.700 0.000 0.000 2.387 195 S HA -0.200 4.266 4.470 -0.006 0.000 0.230 195 S C 1.995 176.608 174.600 0.022 0.000 1.035 195 S CA 1.936 60.141 58.200 0.008 0.000 1.014 195 S CB -1.004 62.198 63.200 0.003 0.000 0.836 195 S HN 0.731 nan 8.310 nan 0.000 0.466 196 S N 2.401 118.113 115.700 0.021 0.000 2.419 196 S HA -0.148 4.318 4.470 -0.006 0.000 0.235 196 S C 1.820 176.440 174.600 0.034 0.000 1.019 196 S CA 1.373 59.587 58.200 0.023 0.000 0.982 196 S CB -0.746 62.465 63.200 0.018 0.000 0.789 196 S HN 0.677 nan 8.310 nan 0.000 0.490 197 S N 1.077 116.809 115.700 0.052 0.000 2.558 197 S HA 0.275 4.741 4.470 -0.006 0.000 0.217 197 S C 1.630 176.288 174.600 0.096 0.000 0.975 197 S CA -0.027 58.217 58.200 0.073 0.000 0.912 197 S CB -0.655 62.614 63.200 0.115 0.000 0.776 197 S HN 0.480 nan 8.310 nan 0.000 0.526 198 L N 1.339 122.618 121.223 0.093 0.000 1.956 198 L HA -0.056 4.281 4.340 -0.006 0.000 0.216 198 L C 2.300 179.225 176.870 0.093 0.000 1.073 198 L CA 1.631 56.540 54.840 0.115 0.000 0.762 198 L CB -1.025 41.076 42.059 0.070 0.000 0.889 198 L HN 0.589 nan 8.230 nan 0.000 0.433 199 G N -0.820 108.012 108.800 0.054 0.000 3.639 199 G HA2 0.257 4.213 3.960 -0.006 0.000 0.279 199 G HA3 0.257 4.213 3.960 -0.006 0.000 0.279 199 G C 0.130 175.041 174.900 0.018 0.000 1.312 199 G CA 0.459 45.581 45.100 0.037 0.000 1.355 199 G HN 0.423 nan 8.290 nan 0.000 0.595 206 Y N 4.363 124.728 120.300 0.108 0.000 2.327 206 Y HA 0.666 5.213 4.550 -0.006 0.000 0.325 206 Y C 0.160 176.225 175.900 0.276 0.000 0.999 206 Y CA -1.136 57.082 58.100 0.198 0.000 1.195 206 Y CB 1.384 39.935 38.460 0.153 0.000 1.132 206 Y HN 0.598 nan 8.280 nan 0.000 0.455 207 I N 3.660 124.471 120.570 0.402 0.000 2.404 207 I HA 0.496 4.662 4.170 -0.006 0.000 0.293 207 I C -0.361 175.824 176.117 0.113 0.000 0.992 207 I CA -0.970 60.459 61.300 0.216 0.000 1.149 207 I CB 1.419 39.477 38.000 0.098 0.000 1.315 207 I HN 0.664 nan 8.210 nan 0.000 0.446 208 c N 3.541 121.997 118.600 -0.239 0.000 2.351 208 c HA 0.601 5.168 4.570 -0.006 0.000 0.326 208 c C -0.474 173.355 174.090 -0.435 0.000 1.272 208 c CA -0.699 55.154 56.329 -0.794 0.000 1.650 208 c CB -0.064 41.473 42.510 -1.621 0.000 2.257 208 c HN 0.846 nan 8.230 nan 0.000 0.505 209 N N 2.911 121.381 118.700 -0.383 0.000 2.501 209 N HA 0.532 5.269 4.740 -0.006 0.000 0.245 209 N C -0.890 174.490 175.510 -0.218 0.000 0.974 209 N CA -0.472 52.446 53.050 -0.219 0.000 0.941 209 N CB 1.701 40.105 38.487 -0.138 0.000 1.122 209 N HN 0.654 nan 8.380 nan 0.000 0.507 210 V N 1.739 121.540 119.914 -0.189 0.000 2.370 210 V HA 0.429 4.545 4.120 -0.006 0.000 0.279 210 V C -0.134 175.886 176.094 -0.124 0.000 1.029 210 V CA -0.782 61.414 62.300 -0.173 0.000 0.870 210 V CB 1.105 32.821 31.823 -0.178 0.000 0.984 210 V HN 0.674 nan 8.190 nan 0.000 0.451 211 N N 2.620 121.253 118.700 -0.112 0.000 2.399 211 N HA 0.278 5.014 4.740 -0.006 0.000 0.284 211 N C -1.357 174.122 175.510 -0.051 0.000 1.025 211 N CA -0.420 52.585 53.050 -0.075 0.000 0.885 211 N CB 1.584 40.027 38.487 -0.074 0.000 1.339 211 N HN 0.926 nan 8.380 nan 0.000 0.487 212 H N 2.977 121.959 119.070 -0.147 0.000 2.718 212 H HA 0.225 4.777 4.556 -0.006 0.000 0.295 212 H C 0.931 176.202 175.328 -0.095 0.000 1.051 212 H CA -0.038 55.918 56.048 -0.155 0.000 1.260 212 H CB 0.966 30.631 29.762 -0.162 0.000 1.403 212 H HN 0.713 nan 8.280 nan 0.000 0.488 213 K N 5.312 125.536 120.400 -0.292 0.000 1.985 213 K HA -0.039 4.277 4.320 -0.006 0.000 0.210 213 K C -1.003 175.406 176.600 -0.319 0.000 1.047 213 K CA 1.312 57.456 56.287 -0.239 0.000 0.932 213 K CB -1.729 30.663 32.500 -0.180 0.000 0.716 213 K HN 0.487 nan 8.250 nan 0.000 0.439 214 P HA -0.215 nan 4.420 nan 0.000 0.217 214 P C 1.405 178.571 177.300 -0.222 0.000 1.148 214 P CA 2.228 65.101 63.100 -0.379 0.000 0.834 214 P CB -0.007 31.411 31.700 -0.470 0.000 0.783 215 S N -3.539 112.035 115.700 -0.211 0.000 2.524 215 S HA 0.087 4.554 4.470 -0.006 0.000 0.215 215 S C 0.762 175.383 174.600 0.034 0.000 0.986 215 S CA -0.227 58.018 58.200 0.074 0.000 0.911 215 S CB -0.794 62.621 63.200 0.359 0.000 0.805 215 S HN 0.027 nan 8.310 nan 0.000 0.501 216 N N 2.029 120.713 118.700 -0.027 0.000 2.747 216 N HA -0.122 4.614 4.740 -0.006 0.000 0.249 216 N C -0.445 175.066 175.510 0.001 0.000 1.107 216 N CA 1.430 54.468 53.050 -0.020 0.000 0.707 216 N CB -2.144 36.334 38.487 -0.015 0.000 1.054 216 N HN 0.865 nan 8.380 nan 0.000 0.555 217 T N -2.343 112.226 114.554 0.025 0.000 2.753 217 T HA 0.611 4.958 4.350 -0.006 0.000 0.297 217 T C 0.196 174.890 174.700 -0.009 0.000 0.981 217 T CA -0.443 61.667 62.100 0.017 0.000 0.956 217 T CB 1.770 70.661 68.868 0.038 0.000 0.936 217 T HN 0.439 nan 8.240 nan 0.000 0.463 218 K N 2.778 123.162 120.400 -0.027 0.000 2.235 218 K HA 0.752 5.069 4.320 -0.006 0.000 0.266 218 K C -0.714 175.854 176.600 -0.053 0.000 0.980 218 K CA -0.787 55.474 56.287 -0.043 0.000 0.849 218 K CB 1.491 33.968 32.500 -0.039 0.000 1.098 218 K HN 0.735 nan 8.250 nan 0.000 0.445 219 V N 2.543 122.413 119.914 -0.074 0.000 2.925 219 V HA 0.531 4.647 4.120 -0.006 0.000 0.311 219 V C -1.222 174.813 176.094 -0.099 0.000 1.104 219 V CA -1.026 61.223 62.300 -0.085 0.000 0.954 219 V CB 2.333 34.093 31.823 -0.105 0.000 1.022 219 V HN 1.000 nan 8.190 nan 0.000 0.427 220 D N 2.620 122.969 120.400 -0.086 0.000 2.646 220 D HA 0.526 5.162 4.640 -0.006 0.000 0.245 220 D C -0.944 175.312 176.300 -0.074 0.000 1.099 220 D CA -0.675 53.271 54.000 -0.091 0.000 0.849 220 D CB 3.089 43.853 40.800 -0.060 0.000 1.448 220 D HN 0.323 nan 8.370 nan 0.000 0.489 221 K N 0.780 121.132 120.400 -0.079 0.000 2.545 221 K HA 0.461 4.777 4.320 -0.006 0.000 0.252 221 K C -0.339 176.278 176.600 0.029 0.000 0.948 221 K CA -0.477 55.791 56.287 -0.032 0.000 0.827 221 K CB 1.127 33.598 32.500 -0.048 0.000 1.128 221 K HN 0.471 nan 8.250 nan 0.000 0.429 222 R N 2.150 122.685 120.500 0.058 0.000 2.489 222 R HA 0.422 4.759 4.340 -0.006 0.000 0.287 222 R C -0.176 176.213 176.300 0.150 0.000 1.053 222 R CA -0.072 56.095 56.100 0.111 0.000 1.036 222 R CB -0.265 30.082 30.300 0.079 0.000 0.966 222 R HN 0.440 nan 8.270 nan 0.000 0.432 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.133 63.100 0.056 0.000 0.800 227 P CB 0.000 31.730 31.700 0.050 0.000 0.726