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 1cly_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLKV ScVTSGFTFS DYYMYWVRQT PEKRLEWVAY DATA SEQUENCE IQGGDITDYP DTVKGRFTIS RDNAKNSLYL QLKSEDTAMY YcARGLDDGF DATA SEQUENCE AYWGQGTLVT VSVASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPQ 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 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.409 56.400 0.016 0.000 0.976 1 E CB 0.000 29.717 29.700 0.029 0.000 0.812 2 V N 1.974 121.874 119.914 -0.023 0.000 2.637 2 V HA 0.658 4.778 4.120 -0.000 0.000 0.296 2 V C -0.114 175.980 176.094 -0.000 0.000 1.046 2 V CA 1.144 63.419 62.300 -0.041 0.000 1.066 2 V CB 0.038 31.659 31.823 -0.337 0.000 0.968 2 V HN 1.470 nan 8.190 nan 0.000 0.483 3 N N 3.919 122.667 118.700 0.081 0.000 2.935 3 N HA 0.615 5.355 4.740 -0.000 0.000 0.248 3 N C -2.102 173.492 175.510 0.139 0.000 1.276 3 N CA -0.999 52.117 53.050 0.110 0.000 0.906 3 N CB 1.302 39.842 38.487 0.088 0.000 1.564 3 N HN 0.495 nan 8.380 nan 0.000 0.500 4 L N 0.427 121.737 121.223 0.145 0.000 2.362 4 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 4 L C -0.948 175.983 176.870 0.101 0.000 1.002 4 L CA -0.989 53.926 54.840 0.124 0.000 0.818 4 L CB 2.173 44.311 42.059 0.132 0.000 1.298 4 L HN 0.567 nan 8.230 nan 0.000 0.420 5 V N 1.151 121.105 119.914 0.067 0.000 2.447 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.292 5 V C -0.470 175.673 176.094 0.082 0.000 1.021 5 V CA -0.753 61.589 62.300 0.071 0.000 0.850 5 V CB 1.367 33.218 31.823 0.046 0.000 1.005 5 V HN 0.693 nan 8.190 nan 0.000 0.426 6 E N 2.642 122.913 120.200 0.117 0.000 2.283 6 E HA 0.810 5.160 4.350 -0.000 0.000 0.271 6 E C -0.164 176.517 176.600 0.135 0.000 1.031 6 E CA -0.290 56.219 56.400 0.182 0.000 0.868 6 E CB 1.676 31.534 29.700 0.263 0.000 1.094 6 E HN 0.879 nan 8.360 nan 0.000 0.401 7 S N -0.328 115.458 115.700 0.144 0.000 2.565 7 S HA 0.672 5.142 4.470 -0.000 0.000 0.274 7 S C 0.253 174.890 174.600 0.061 0.000 1.144 7 S CA -0.574 57.675 58.200 0.081 0.000 0.849 7 S CB 1.427 64.663 63.200 0.059 0.000 1.103 7 S HN 1.017 nan 8.310 nan 0.000 0.455 8 G N -0.221 108.589 108.800 0.016 0.000 2.151 8 G HA2 0.292 4.252 3.960 -0.000 0.000 0.140 8 G HA3 0.292 4.252 3.960 -0.000 0.000 0.140 8 G C 0.307 175.173 174.900 -0.056 0.000 1.020 8 G CA -0.064 45.024 45.100 -0.019 0.000 0.688 8 G HN 1.500 nan 8.290 nan 0.000 0.500 9 G N -1.112 107.662 108.800 -0.043 0.000 2.454 9 G HA2 0.967 4.927 3.960 -0.000 0.000 0.329 9 G HA3 0.967 4.927 3.960 -0.000 0.000 0.329 9 G C 0.348 175.224 174.900 -0.039 0.000 1.177 9 G CA 0.254 45.319 45.100 -0.058 0.000 0.951 9 G HN 1.420 nan 8.290 nan 0.000 0.485 10 G N -0.939 107.840 108.800 -0.035 0.000 2.619 10 G HA2 0.479 4.439 3.960 -0.000 0.000 0.146 10 G HA3 0.479 4.439 3.960 -0.000 0.000 0.146 10 G C -1.669 173.230 174.900 -0.001 0.000 1.192 10 G CA -0.414 44.672 45.100 -0.023 0.000 1.063 10 G HN 1.109 nan 8.290 nan 0.000 0.538 11 L N 1.177 122.411 121.223 0.019 0.000 2.275 11 L HA 0.823 5.163 4.340 -0.000 0.000 0.288 11 L C -0.591 176.306 176.870 0.045 0.000 1.046 11 L CA -0.703 54.175 54.840 0.065 0.000 0.805 11 L CB 1.323 43.458 42.059 0.127 0.000 1.193 11 L HN 0.376 nan 8.230 nan 0.000 0.426 12 V N 4.676 124.619 119.914 0.049 0.000 2.925 12 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 12 V C -0.588 175.534 176.094 0.047 0.000 1.104 12 V CA -0.775 61.539 62.300 0.024 0.000 0.954 12 V CB 2.098 33.913 31.823 -0.012 0.000 1.022 12 V HN 0.876 nan 8.190 nan 0.000 0.427 13 Q N 3.739 123.560 119.800 0.035 0.000 2.221 13 Q HA 0.593 4.933 4.340 -0.000 0.000 0.242 13 Q C -2.716 173.303 176.000 0.032 0.000 0.940 13 Q CA -1.929 53.898 55.803 0.041 0.000 0.896 13 Q CB 0.658 29.414 28.738 0.030 0.000 1.226 13 Q HN 0.421 nan 8.270 nan 0.000 0.463 14 P HA -0.007 nan 4.420 nan 0.000 0.262 14 P C 0.425 177.738 177.300 0.021 0.000 1.182 14 P CA 1.681 64.802 63.100 0.034 0.000 0.761 14 P CB 0.401 32.121 31.700 0.033 0.000 0.795 15 G N 1.778 110.590 108.800 0.020 0.000 2.199 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 15 G C 0.719 175.618 174.900 -0.001 0.000 0.982 15 G CA -0.021 45.085 45.100 0.010 0.000 0.632 15 G HN 0.869 nan 8.290 nan 0.000 0.529 16 G N -0.515 108.283 108.800 -0.004 0.000 2.485 16 G HA2 0.601 4.561 3.960 -0.000 0.000 0.260 16 G HA3 0.601 4.561 3.960 -0.000 0.000 0.260 16 G C 0.020 174.894 174.900 -0.043 0.000 1.459 16 G CA 0.765 45.852 45.100 -0.021 0.000 1.060 16 G HN 1.202 nan 8.290 nan 0.000 0.546 17 S N -1.539 114.120 115.700 -0.067 0.000 2.537 17 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 17 S C -1.530 172.988 174.600 -0.137 0.000 1.142 17 S CA -0.376 57.758 58.200 -0.110 0.000 0.870 17 S CB 1.914 65.053 63.200 -0.102 0.000 1.112 17 S HN 0.704 nan 8.310 nan 0.000 0.466 18 L N 1.929 123.029 121.223 -0.206 0.000 2.465 18 L HA 0.731 5.071 4.340 -0.000 0.000 0.257 18 L C -1.613 175.082 176.870 -0.292 0.000 0.988 18 L CA -0.391 54.315 54.840 -0.223 0.000 0.827 18 L CB 2.000 43.920 42.059 -0.231 0.000 1.397 18 L HN 0.710 nan 8.230 nan 0.000 0.410 19 K N 2.956 123.208 120.400 -0.247 0.000 2.604 19 K HA 0.692 5.012 4.320 -0.000 0.000 0.247 19 K C -1.805 174.677 176.600 -0.196 0.000 0.956 19 K CA -0.531 55.606 56.287 -0.249 0.000 0.896 19 K CB 1.480 33.861 32.500 -0.199 0.000 1.131 19 K HN 0.485 nan 8.250 nan 0.000 0.440 20 V N 2.762 122.511 119.914 -0.276 0.000 2.644 20 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 20 V C 0.123 176.263 176.094 0.076 0.000 1.053 20 V CA -0.380 61.814 62.300 -0.176 0.000 0.987 20 V CB 1.473 33.047 31.823 -0.415 0.000 1.006 20 V HN 0.945 nan 8.190 nan 0.000 0.472 21 S N 2.553 118.415 115.700 0.270 0.000 2.667 21 S HA 0.733 5.203 4.470 -0.000 0.000 0.292 21 S C -0.917 173.919 174.600 0.392 0.000 1.126 21 S CA -0.725 57.737 58.200 0.437 0.000 0.881 21 S CB 1.941 65.406 63.200 0.442 0.000 1.132 21 S HN 1.074 nan 8.310 nan 0.000 0.492 22 c N 1.964 120.686 118.600 0.203 0.000 2.642 22 c HA 0.740 5.310 4.570 -0.000 0.000 0.344 22 c C -1.301 172.744 174.090 -0.075 0.000 1.110 22 c CA -0.191 56.174 56.329 0.059 0.000 1.298 22 c CB 0.282 42.729 42.510 -0.105 0.000 1.827 22 c HN 0.835 nan 8.230 nan 0.000 0.467 23 V N 6.047 125.926 119.914 -0.058 0.000 2.370 23 V HA 0.440 4.560 4.120 -0.000 0.000 0.283 23 V C 0.744 176.771 176.094 -0.113 0.000 1.023 23 V CA 0.043 62.265 62.300 -0.131 0.000 0.857 23 V CB 1.835 33.603 31.823 -0.092 0.000 0.985 23 V HN 0.970 nan 8.190 nan 0.000 0.443 24 T N 4.288 118.711 114.554 -0.219 0.000 2.897 24 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 24 T C -0.100 174.445 174.700 -0.259 0.000 1.004 24 T CA -0.197 61.786 62.100 -0.194 0.000 1.106 24 T CB 0.824 69.502 68.868 -0.317 0.000 0.949 24 T HN 0.847 nan 8.240 nan 0.000 0.520 25 S N 0.561 116.138 115.700 -0.205 0.000 2.543 25 S HA 0.631 5.101 4.470 -0.000 0.000 0.273 25 S C 0.665 175.208 174.600 -0.094 0.000 1.152 25 S CA -0.399 57.701 58.200 -0.167 0.000 0.910 25 S CB 1.692 64.852 63.200 -0.068 0.000 1.105 25 S HN 1.202 nan 8.310 nan 0.000 0.465 26 G N 0.797 109.535 108.800 -0.102 0.000 2.157 26 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.239 26 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.239 26 G C -0.260 174.706 174.900 0.110 0.000 0.982 26 G CA 0.522 45.629 45.100 0.010 0.000 0.650 26 G HN 1.775 nan 8.290 nan 0.000 0.527 27 F N -2.572 117.346 119.950 -0.052 0.000 2.741 27 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 27 F C -0.141 175.708 175.800 0.083 0.000 1.149 27 F CA -0.842 57.147 58.000 -0.019 0.000 0.930 27 F CB 0.379 39.287 39.000 -0.154 0.000 1.312 27 F HN 0.038 nan 8.300 nan 0.000 0.450 28 T N 3.208 117.943 114.554 0.302 0.000 3.182 28 T HA 0.070 4.420 4.350 -0.000 0.000 0.274 28 T C 0.825 175.748 174.700 0.371 0.000 0.997 28 T CA 0.024 62.260 62.100 0.227 0.000 1.082 28 T CB -0.634 68.368 68.868 0.224 0.000 1.005 28 T HN 0.598 nan 8.240 nan 0.000 0.688 29 F N 3.621 123.498 119.950 -0.122 0.000 2.085 29 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 29 F C 2.436 178.352 175.800 0.193 0.000 1.096 29 F CA 2.292 60.302 58.000 0.017 0.000 1.227 29 F CB -0.476 38.408 39.000 -0.194 0.000 0.983 29 F HN 0.556 nan 8.300 nan 0.000 0.482 30 S N -1.196 114.589 115.700 0.143 0.000 2.500 30 S HA -0.151 4.319 4.470 -0.000 0.000 0.239 30 S C 1.408 175.975 174.600 -0.054 0.000 0.989 30 S CA 1.229 59.424 58.200 -0.008 0.000 0.951 30 S CB -0.508 62.735 63.200 0.072 0.000 0.759 30 S HN 0.454 nan 8.310 nan 0.000 0.523 31 D N -0.022 120.380 120.400 0.004 0.000 2.348 31 D HA 0.217 4.857 4.640 -0.000 0.000 0.211 31 D C -0.563 175.514 176.300 -0.372 0.000 0.998 31 D CA 0.404 54.294 54.000 -0.182 0.000 0.873 31 D CB 0.098 40.746 40.800 -0.253 0.000 0.925 31 D HN 0.492 nan 8.370 nan 0.000 0.524 32 Y N -0.785 119.483 120.300 -0.054 0.000 2.468 32 Y HA 0.345 4.895 4.550 -0.000 0.000 0.342 32 Y C -0.166 175.658 175.900 -0.126 0.000 1.021 32 Y CA -1.206 56.864 58.100 -0.050 0.000 1.079 32 Y CB 0.808 39.249 38.460 -0.031 0.000 1.226 32 Y HN -0.211 nan 8.280 nan 0.000 0.460 33 Y N 2.712 122.966 120.300 -0.076 0.000 2.346 33 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 33 Y C 0.056 175.753 175.900 -0.338 0.000 1.178 33 Y CA 0.026 57.985 58.100 -0.236 0.000 1.331 33 Y CB 0.553 38.820 38.460 -0.321 0.000 1.253 33 Y HN 0.379 nan 8.280 nan 0.000 0.529 34 M N 3.588 123.017 119.600 -0.285 0.000 2.664 34 M HA 0.381 4.861 4.480 -0.000 0.000 0.314 34 M C -1.329 174.753 176.300 -0.364 0.000 1.200 34 M CA -1.064 54.076 55.300 -0.267 0.000 0.916 34 M CB 1.676 34.181 32.600 -0.159 0.000 1.717 34 M HN 0.537 nan 8.290 nan 0.000 0.470 35 Y N -1.178 119.179 120.300 0.094 0.000 2.605 35 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 35 Y C -1.212 174.658 175.900 -0.051 0.000 1.036 35 Y CA -0.684 57.546 58.100 0.216 0.000 1.065 35 Y CB 1.758 40.466 38.460 0.414 0.000 1.288 35 Y HN 0.649 nan 8.280 nan 0.000 0.481 36 W N 1.633 123.139 121.300 0.343 0.000 2.554 36 W HA 0.733 5.393 4.660 -0.000 0.000 0.324 36 W C -1.588 175.014 176.519 0.138 0.000 1.018 36 W CA -0.643 56.831 57.345 0.216 0.000 1.243 36 W CB 1.816 31.407 29.460 0.218 0.000 1.345 36 W HN 0.160 nan 8.180 nan 0.000 0.441 37 V N 4.459 124.579 119.914 0.343 0.000 2.769 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 37 V C -0.200 176.072 176.094 0.297 0.000 1.061 37 V CA -1.246 61.150 62.300 0.160 0.000 0.931 37 V CB 1.872 33.530 31.823 -0.274 0.000 1.010 37 V HN 0.560 nan 8.190 nan 0.000 0.433 38 R N 2.602 123.197 120.500 0.160 0.000 2.795 38 R HA 0.773 5.112 4.340 -0.000 0.000 0.275 38 R C -1.184 175.153 176.300 0.062 0.000 0.981 38 R CA -0.871 55.219 56.100 -0.016 0.000 0.917 38 R CB 2.336 32.345 30.300 -0.484 0.000 1.202 38 R HN 0.690 nan 8.270 nan 0.000 0.469 39 Q N 2.098 121.938 119.800 0.066 0.000 2.325 39 Q HA 0.259 4.599 4.340 -0.000 0.000 0.270 39 Q C -0.855 175.156 176.000 0.018 0.000 1.020 39 Q CA -0.685 55.172 55.803 0.091 0.000 0.785 39 Q CB 2.060 30.918 28.738 0.199 0.000 1.259 39 Q HN 0.845 nan 8.270 nan 0.000 0.452 40 T N 0.923 115.486 114.554 0.016 0.000 2.788 40 T HA 0.289 4.639 4.350 -0.000 0.000 0.287 40 T C -1.883 172.837 174.700 0.033 0.000 1.007 40 T CA -1.278 60.831 62.100 0.015 0.000 1.005 40 T CB 0.572 69.455 68.868 0.025 0.000 1.012 40 T HN 0.421 nan 8.240 nan 0.000 0.530 41 P HA -0.123 nan 4.420 nan 0.000 0.216 41 P C 1.321 178.650 177.300 0.048 0.000 1.150 41 P CA 0.973 64.103 63.100 0.051 0.000 0.843 41 P CB -0.042 31.698 31.700 0.067 0.000 0.787 42 E N -0.267 119.959 120.200 0.044 0.000 2.438 42 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 42 E C 0.117 176.737 176.600 0.033 0.000 1.110 42 E CA 0.443 56.866 56.400 0.039 0.000 0.893 42 E CB -0.624 29.098 29.700 0.036 0.000 0.990 42 E HN 0.127 nan 8.360 nan 0.000 0.490 43 K N -0.067 120.354 120.400 0.035 0.000 3.281 43 K HA -0.187 4.133 4.320 -0.000 0.000 0.295 43 K C -0.018 176.598 176.600 0.028 0.000 1.233 43 K CA 0.633 56.937 56.287 0.029 0.000 0.866 43 K CB -1.909 30.602 32.500 0.019 0.000 1.265 43 K HN 0.178 nan 8.250 nan 0.000 0.482 44 R N 0.804 121.324 120.500 0.035 0.000 2.438 44 R HA 0.373 4.713 4.340 -0.000 0.000 0.287 44 R C -0.207 176.123 176.300 0.051 0.000 1.077 44 R CA -0.431 55.693 56.100 0.040 0.000 1.034 44 R CB 0.408 30.733 30.300 0.041 0.000 0.993 44 R HN 0.097 nan 8.270 nan 0.000 0.459 45 L N 3.259 124.520 121.223 0.063 0.000 2.307 45 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 45 L C -0.627 176.315 176.870 0.121 0.000 1.023 45 L CA 0.114 55.008 54.840 0.090 0.000 0.810 45 L CB 1.551 43.661 42.059 0.086 0.000 1.231 45 L HN 0.709 nan 8.230 nan 0.000 0.423 46 E N 2.740 123.022 120.200 0.135 0.000 2.314 46 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 46 E C -1.845 174.894 176.600 0.232 0.000 0.884 46 E CA -0.778 55.726 56.400 0.173 0.000 0.753 46 E CB 1.942 31.709 29.700 0.113 0.000 1.213 46 E HN 0.503 nan 8.360 nan 0.000 0.432 47 W N 3.652 125.030 121.300 0.130 0.000 2.272 47 W HA 0.291 4.951 4.660 -0.000 0.000 0.318 47 W C -0.370 176.285 176.519 0.226 0.000 1.255 47 W CA -0.122 57.328 57.345 0.176 0.000 1.200 47 W CB 0.823 30.430 29.460 0.244 0.000 1.170 47 W HN 0.338 nan 8.180 nan 0.000 0.549 48 V N 4.552 124.184 119.914 -0.469 0.000 2.908 48 V HA 0.514 4.634 4.120 -0.000 0.000 0.240 48 V C 0.742 176.454 176.094 -0.636 0.000 1.117 48 V CA 0.821 62.899 62.300 -0.370 0.000 1.133 48 V CB -0.632 31.286 31.823 0.158 0.000 0.857 48 V HN 0.806 nan 8.190 nan 0.000 0.478 49 A N -0.221 122.201 122.820 -0.663 0.000 2.522 49 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 49 A C -1.958 175.873 177.584 0.412 0.000 1.039 49 A CA -0.382 51.488 52.037 -0.279 0.000 0.643 49 A CB 0.981 20.050 19.000 0.115 0.000 1.310 49 A HN 0.696 nan 8.150 nan 0.000 0.436 50 Y N -0.866 119.644 120.300 0.350 0.000 2.597 50 Y HA 0.903 5.453 4.550 -0.000 0.000 0.340 50 Y C -0.841 175.100 175.900 0.068 0.000 1.097 50 Y CA -1.162 57.119 58.100 0.302 0.000 1.037 50 Y CB 1.005 39.770 38.460 0.507 0.000 1.305 50 Y HN 1.222 nan 8.280 nan 0.000 0.463 51 I N 0.228 120.950 120.570 0.252 0.000 3.524 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.312 51 I C -0.174 175.715 176.117 -0.379 0.000 1.203 51 I CA -1.017 60.285 61.300 0.004 0.000 0.974 51 I CB 2.428 40.419 38.000 -0.015 0.000 1.352 51 I HN 0.800 nan 8.210 nan 0.000 0.475 52 Q N 0.636 120.134 119.800 -0.504 0.000 2.204 52 Q HA 0.193 4.533 4.340 -0.000 0.000 0.198 52 Q C 1.577 177.472 176.000 -0.175 0.000 0.946 52 Q CA 1.416 57.050 55.803 -0.282 0.000 0.859 52 Q CB -0.092 28.536 28.738 -0.183 0.000 0.946 52 Q HN 0.861 nan 8.270 nan 0.000 0.474 53 G N -0.476 108.240 108.800 -0.140 0.000 2.403 53 G HA2 0.132 4.092 3.960 -0.000 0.000 0.216 53 G HA3 0.132 4.092 3.960 -0.000 0.000 0.216 53 G C 1.001 175.870 174.900 -0.052 0.000 1.154 53 G CA 0.662 45.720 45.100 -0.069 0.000 0.784 53 G HN 0.536 nan 8.290 nan 0.000 0.538 54 G N -0.281 108.470 108.800 -0.082 0.000 2.201 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 54 G C 0.781 175.671 174.900 -0.017 0.000 0.994 54 G CA 0.794 45.871 45.100 -0.038 0.000 0.644 54 G HN 0.443 nan 8.290 nan 0.000 0.508 55 D N 0.057 120.443 120.400 -0.023 0.000 2.289 55 D HA 0.200 4.840 4.640 -0.000 0.000 0.207 55 D C 1.061 177.367 176.300 0.010 0.000 0.966 55 D CA 0.492 54.494 54.000 0.003 0.000 0.868 55 D CB 0.057 40.862 40.800 0.008 0.000 0.943 55 D HN 0.504 nan 8.370 nan 0.000 0.514 56 I N 0.830 121.397 120.570 -0.004 0.000 2.355 56 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 56 I C -0.250 175.880 176.117 0.022 0.000 0.999 56 I CA -0.415 60.915 61.300 0.049 0.000 1.163 56 I CB 1.827 39.910 38.000 0.137 0.000 1.316 56 I HN -0.131 nan 8.210 nan 0.000 0.454 57 T N 0.625 115.130 114.554 -0.083 0.000 2.864 57 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 57 T C -1.247 173.098 174.700 -0.591 0.000 1.166 57 T CA -0.781 61.099 62.100 -0.367 0.000 1.007 57 T CB 2.843 71.545 68.868 -0.276 0.000 1.219 57 T HN 0.398 nan 8.240 nan 0.000 0.506 58 D N -0.846 118.940 120.400 -1.024 0.000 2.623 58 D HA 0.596 5.236 4.640 -0.000 0.000 0.241 58 D C -1.924 173.911 176.300 -0.776 0.000 1.241 58 D CA -0.289 53.310 54.000 -0.669 0.000 0.788 58 D CB 1.858 42.471 40.800 -0.310 0.000 1.413 58 D HN 0.668 nan 8.370 nan 0.000 0.429 59 Y N -0.489 119.809 120.300 -0.003 0.000 2.597 59 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 59 Y C -2.103 173.767 175.900 -0.050 0.000 1.097 59 Y CA -1.729 56.236 58.100 -0.224 0.000 1.037 59 Y CB 1.822 40.176 38.460 -0.176 0.000 1.305 59 Y HN 0.044 nan 8.280 nan 0.000 0.463 60 P HA 0.097 nan 4.420 nan 0.000 0.275 60 P C -0.288 177.061 177.300 0.083 0.000 1.228 60 P CA -0.059 63.148 63.100 0.179 0.000 0.786 60 P CB 1.438 33.230 31.700 0.153 0.000 0.927 61 D N 0.935 121.392 120.400 0.095 0.000 2.191 61 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 61 D C 1.887 178.174 176.300 -0.021 0.000 1.003 61 D CA 2.337 56.363 54.000 0.042 0.000 0.867 61 D CB -0.899 39.931 40.800 0.051 0.000 0.926 61 D HN 0.526 nan 8.370 nan 0.000 0.450 62 T N -2.410 112.124 114.554 -0.033 0.000 2.897 62 T HA -0.111 4.239 4.350 -0.000 0.000 0.271 62 T C 1.726 176.303 174.700 -0.204 0.000 1.084 62 T CA 0.833 62.882 62.100 -0.086 0.000 1.123 62 T CB -0.128 68.703 68.868 -0.063 0.000 0.865 62 T HN 0.072 nan 8.240 nan 0.000 0.496 63 V N -0.433 119.319 119.914 -0.270 0.000 3.398 63 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 63 V C 0.562 176.418 176.094 -0.397 0.000 1.496 63 V CA -0.602 61.376 62.300 -0.537 0.000 1.044 63 V CB 0.249 31.602 31.823 -0.784 0.000 0.880 63 V HN 0.304 nan 8.190 nan 0.000 0.443 64 K N 0.656 120.932 120.400 -0.206 0.000 2.402 64 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 64 K C 1.219 177.728 176.600 -0.151 0.000 1.054 64 K CA 1.136 57.332 56.287 -0.151 0.000 1.001 64 K CB 0.350 32.854 32.500 0.006 0.000 0.946 64 K HN 0.379 nan 8.250 nan 0.000 0.473 65 G N 3.851 112.528 108.800 -0.205 0.000 2.279 65 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 65 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 65 G C 0.912 175.756 174.900 -0.094 0.000 1.015 65 G CA 0.118 45.148 45.100 -0.117 0.000 0.621 65 G HN 0.651 nan 8.290 nan 0.000 0.506 66 R N -0.885 119.569 120.500 -0.078 0.000 2.206 66 R HA 0.401 4.741 4.340 -0.000 0.000 0.198 66 R C 0.307 176.737 176.300 0.217 0.000 0.986 66 R CA 0.351 56.486 56.100 0.058 0.000 1.029 66 R CB 0.239 30.593 30.300 0.090 0.000 0.966 66 R HN 0.273 nan 8.270 nan 0.000 0.487 67 F N 0.548 120.294 119.950 -0.339 0.000 2.470 67 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 67 F C 0.215 175.702 175.800 -0.521 0.000 1.072 67 F CA -1.067 56.702 58.000 -0.385 0.000 0.989 67 F CB 2.023 40.799 39.000 -0.373 0.000 1.193 67 F HN -0.320 nan 8.300 nan 0.000 0.481 68 T N 3.510 117.976 114.554 -0.146 0.000 3.109 68 T HA 0.423 4.773 4.350 -0.000 0.000 0.311 68 T C -0.875 173.917 174.700 0.154 0.000 1.011 68 T CA -0.396 61.703 62.100 -0.001 0.000 1.026 68 T CB 1.442 70.303 68.868 -0.010 0.000 1.047 68 T HN 0.506 nan 8.240 nan 0.000 0.448 69 I N 3.620 124.427 120.570 0.394 0.000 2.428 69 I HA 0.711 4.881 4.170 -0.000 0.000 0.296 69 I C -0.168 176.115 176.117 0.276 0.000 0.985 69 I CA 0.008 61.519 61.300 0.352 0.000 1.260 69 I CB 0.829 39.081 38.000 0.420 0.000 1.389 69 I HN 0.802 nan 8.210 nan 0.000 0.484 70 S N 6.831 122.713 115.700 0.303 0.000 2.607 70 S HA 0.762 5.232 4.470 -0.000 0.000 0.273 70 S C -1.004 173.763 174.600 0.277 0.000 1.148 70 S CA -1.064 57.297 58.200 0.269 0.000 0.833 70 S CB 2.123 65.489 63.200 0.276 0.000 1.130 70 S HN 0.865 nan 8.310 nan 0.000 0.470 71 R N -0.353 120.284 120.500 0.228 0.000 2.668 71 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 71 R C -2.364 174.057 176.300 0.201 0.000 1.019 71 R CA -0.663 55.554 56.100 0.196 0.000 0.894 71 R CB 1.482 31.948 30.300 0.276 0.000 1.228 71 R HN 0.603 nan 8.270 nan 0.000 0.460 72 D N 1.296 121.765 120.400 0.114 0.000 2.438 72 D HA 0.233 4.873 4.640 -0.000 0.000 0.257 72 D C -0.034 176.311 176.300 0.075 0.000 1.148 72 D CA -0.623 53.449 54.000 0.120 0.000 0.902 72 D CB 0.866 41.759 40.800 0.154 0.000 1.062 72 D HN 0.551 nan 8.370 nan 0.000 0.518 73 N N 2.443 121.270 118.700 0.211 0.000 2.192 73 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 73 N C 1.583 177.142 175.510 0.082 0.000 1.013 73 N CA 1.137 54.343 53.050 0.261 0.000 0.863 73 N CB 0.091 38.703 38.487 0.209 0.000 0.990 73 N HN 0.558 nan 8.380 nan 0.000 0.430 74 A N 1.394 124.239 122.820 0.040 0.000 1.883 74 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 74 A C 1.882 179.439 177.584 -0.045 0.000 1.186 74 A CA 1.408 53.449 52.037 0.006 0.000 0.624 74 A CB -0.180 18.831 19.000 0.017 0.000 0.822 74 A HN 0.240 nan 8.150 nan 0.000 0.444 75 K N -0.736 119.614 120.400 -0.084 0.000 2.397 75 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 75 K C -0.439 175.977 176.600 -0.306 0.000 1.022 75 K CA -0.013 56.191 56.287 -0.138 0.000 1.141 75 K CB 0.283 32.740 32.500 -0.072 0.000 0.857 75 K HN 0.393 nan 8.250 nan 0.000 0.514 76 N N 1.211 119.627 118.700 -0.473 0.000 2.727 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 76 N C -1.121 173.642 175.510 -1.245 0.000 1.048 76 N CA 0.948 53.379 53.050 -1.032 0.000 0.714 76 N CB -1.341 36.784 38.487 -0.602 0.000 0.959 76 N HN 0.081 nan 8.380 nan 0.000 0.544 77 S N -0.279 114.821 115.700 -1.000 0.000 2.607 77 S HA 0.773 5.243 4.470 -0.000 0.000 0.303 77 S C -0.273 173.919 174.600 -0.680 0.000 1.086 77 S CA -0.766 56.994 58.200 -0.733 0.000 0.995 77 S CB 2.681 65.561 63.200 -0.532 0.000 1.084 77 S HN 0.268 nan 8.310 nan 0.000 0.507 78 L N 2.212 123.154 121.223 -0.468 0.000 2.386 78 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 78 L C -2.069 174.716 176.870 -0.141 0.000 0.993 78 L CA -0.324 54.427 54.840 -0.149 0.000 0.819 78 L CB 1.117 43.219 42.059 0.071 0.000 1.294 78 L HN 0.639 nan 8.230 nan 0.000 0.414 79 Y N 4.367 124.917 120.300 0.416 0.000 2.524 79 Y HA 0.734 5.284 4.550 -0.000 0.000 0.344 79 Y C -0.891 175.184 175.900 0.291 0.000 1.012 79 Y CA -1.083 57.216 58.100 0.331 0.000 1.068 79 Y CB 1.978 40.514 38.460 0.126 0.000 1.249 79 Y HN 0.503 nan 8.280 nan 0.000 0.468 80 L N 2.659 123.902 121.223 0.035 0.000 2.415 80 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 80 L C -0.910 175.701 176.870 -0.433 0.000 0.984 80 L CA -0.552 54.011 54.840 -0.461 0.000 0.853 80 L CB 1.320 42.497 42.059 -1.470 0.000 1.215 80 L HN 0.688 nan 8.230 nan 0.000 0.419 81 Q N 4.041 123.659 119.800 -0.304 0.000 2.260 81 Q HA 0.840 5.180 4.340 -0.000 0.000 0.242 81 Q C -1.721 173.955 176.000 -0.540 0.000 0.932 81 Q CA -0.046 55.560 55.803 -0.327 0.000 0.891 81 Q CB 1.317 29.946 28.738 -0.181 0.000 1.222 81 Q HN 0.750 nan 8.270 nan 0.000 0.453 82 L N 2.027 123.283 121.223 0.055 0.000 2.643 82 L HA 0.476 4.816 4.340 -0.000 0.000 0.256 82 L C -0.917 175.998 176.870 0.074 0.000 0.931 82 L CA -0.754 54.140 54.840 0.090 0.000 0.895 82 L CB 2.263 44.353 42.059 0.052 0.000 1.430 82 L HN 0.600 nan 8.230 nan 0.000 0.419 83 K N -0.197 120.257 120.400 0.090 0.000 2.295 83 K HA 0.456 4.776 4.320 -0.000 0.000 0.239 83 K C 0.714 177.363 176.600 0.082 0.000 0.991 83 K CA -0.470 55.857 56.287 0.066 0.000 0.845 83 K CB 2.138 34.665 32.500 0.046 0.000 1.197 83 K HN 0.680 nan 8.250 nan 0.000 0.441 84 S N 0.350 116.093 115.700 0.071 0.000 2.402 84 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 84 S C 1.515 176.167 174.600 0.087 0.000 1.021 84 S CA 1.368 59.618 58.200 0.083 0.000 0.974 84 S CB -0.435 62.808 63.200 0.072 0.000 0.800 84 S HN 0.774 nan 8.310 nan 0.000 0.484 85 E N 1.887 122.130 120.200 0.070 0.000 2.204 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 85 E C 0.680 177.332 176.600 0.086 0.000 0.990 85 E CA 1.207 57.645 56.400 0.064 0.000 0.821 85 E CB -0.510 29.213 29.700 0.039 0.000 0.750 85 E HN 0.410 nan 8.360 nan 0.000 0.477 86 D N 1.359 121.833 120.400 0.124 0.000 2.378 86 D HA -0.028 4.612 4.640 -0.000 0.000 0.227 86 D C -0.037 176.425 176.300 0.269 0.000 1.012 86 D CA 0.612 54.747 54.000 0.224 0.000 0.905 86 D CB -0.049 40.929 40.800 0.297 0.000 0.895 86 D HN 0.082 nan 8.370 nan 0.000 0.532 87 T N 1.437 116.095 114.554 0.174 0.000 2.784 87 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 87 T C 0.281 175.049 174.700 0.112 0.000 0.942 87 T CA 0.009 62.204 62.100 0.159 0.000 1.161 87 T CB 0.794 69.736 68.868 0.123 0.000 0.885 87 T HN 0.161 nan 8.240 nan 0.000 0.534 88 A N 4.004 126.894 122.820 0.116 0.000 2.410 88 A HA 0.694 5.013 4.320 -0.000 0.000 0.300 88 A C -1.453 176.091 177.584 -0.067 0.000 1.077 88 A CA -0.972 51.037 52.037 -0.046 0.000 0.610 88 A CB 0.843 19.707 19.000 -0.227 0.000 1.371 88 A HN 0.634 nan 8.150 nan 0.000 0.510 89 M N 1.014 120.527 119.600 -0.145 0.000 2.080 89 M HA 0.653 5.133 4.480 -0.000 0.000 0.350 89 M C -1.990 174.171 176.300 -0.232 0.000 1.173 89 M CA -0.159 55.062 55.300 -0.132 0.000 1.052 89 M CB -0.014 32.525 32.600 -0.102 0.000 1.577 89 M HN 0.442 nan 8.290 nan 0.000 0.455 90 Y N 5.136 125.416 120.300 -0.033 0.000 2.353 90 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 90 Y C -1.158 174.863 175.900 0.200 0.000 0.972 90 Y CA -0.092 58.101 58.100 0.155 0.000 1.157 90 Y CB 0.638 39.166 38.460 0.113 0.000 1.157 90 Y HN 0.555 nan 8.280 nan 0.000 0.495 91 Y N 1.800 122.391 120.300 0.484 0.000 2.487 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 91 Y C 0.196 176.186 175.900 0.150 0.000 1.076 91 Y CA -1.322 56.986 58.100 0.345 0.000 1.115 91 Y CB 1.314 39.998 38.460 0.373 0.000 1.235 91 Y HN 0.650 nan 8.280 nan 0.000 0.468 92 c N 0.555 119.152 118.600 -0.005 0.000 2.435 92 c HA 1.027 5.597 4.570 -0.000 0.000 0.333 92 c C -0.143 173.809 174.090 -0.231 0.000 1.202 92 c CA -0.841 55.191 56.329 -0.496 0.000 1.830 92 c CB 0.335 42.304 42.510 -0.902 0.000 2.326 92 c HN 1.015 nan 8.230 nan 0.000 0.507 93 A N 2.558 125.236 122.820 -0.236 0.000 2.556 93 A HA 0.948 5.268 4.320 -0.000 0.000 0.294 93 A C -0.964 176.652 177.584 0.052 0.000 1.091 93 A CA -0.581 51.340 52.037 -0.194 0.000 0.704 93 A CB 1.660 20.288 19.000 -0.619 0.000 1.300 93 A HN 0.992 nan 8.150 nan 0.000 0.406 94 R N 0.416 120.943 120.500 0.044 0.000 2.750 94 R HA 0.638 4.978 4.340 -0.000 0.000 0.281 94 R C 0.134 176.478 176.300 0.073 0.000 0.972 94 R CA 0.270 56.376 56.100 0.009 0.000 0.912 94 R CB 1.940 32.043 30.300 -0.328 0.000 1.187 94 R HN 1.063 nan 8.270 nan 0.000 0.464 95 G N 2.215 111.092 108.800 0.129 0.000 2.849 95 G HA2 0.536 4.496 3.960 -0.000 0.000 0.174 95 G HA3 0.536 4.496 3.960 -0.000 0.000 0.174 95 G C -0.891 174.057 174.900 0.081 0.000 1.370 95 G CA -0.542 44.611 45.100 0.090 0.000 1.040 95 G HN 0.397 nan 8.290 nan 0.000 0.582 96 L N 0.594 121.861 121.223 0.074 0.000 2.408 96 L HA 0.278 4.618 4.340 -0.000 0.000 0.268 96 L C 0.867 177.790 176.870 0.088 0.000 0.986 96 L CA -0.839 54.066 54.840 0.109 0.000 0.820 96 L CB 2.510 44.584 42.059 0.025 0.000 1.303 96 L HN 0.822 nan 8.230 nan 0.000 0.411 97 D N 0.277 120.749 120.400 0.120 0.000 2.182 97 D HA -0.264 4.376 4.640 -0.000 0.000 0.201 97 D C 0.984 177.268 176.300 -0.026 0.000 0.986 97 D CA 1.285 55.292 54.000 0.011 0.000 0.847 97 D CB 0.113 40.907 40.800 -0.011 0.000 0.942 97 D HN 0.607 nan 8.370 nan 0.000 0.467 98 D N 0.760 121.154 120.400 -0.010 0.000 2.221 98 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 98 D C 0.933 177.196 176.300 -0.061 0.000 0.982 98 D CA 1.852 55.833 54.000 -0.032 0.000 0.857 98 D CB -0.138 40.650 40.800 -0.019 0.000 0.934 98 D HN 0.477 nan 8.370 nan 0.000 0.475 99 G N -0.458 108.294 108.800 -0.080 0.000 2.720 99 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.207 99 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.207 99 G C -0.382 174.433 174.900 -0.142 0.000 1.068 99 G CA -0.530 44.500 45.100 -0.117 0.000 1.077 99 G HN 0.065 nan 8.290 nan 0.000 0.597 100 F N 0.387 120.182 119.950 -0.258 0.000 2.246 100 F HA 0.173 4.700 4.527 -0.000 0.000 0.283 100 F C 1.859 177.614 175.800 -0.075 0.000 1.208 100 F CA 0.612 58.442 58.000 -0.283 0.000 0.943 100 F CB -0.888 37.832 39.000 -0.467 0.000 1.310 100 F HN 0.541 nan 8.300 nan 0.000 0.596 101 A N 0.734 123.526 122.820 -0.047 0.000 1.970 101 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 101 A C 0.144 177.427 177.584 -0.502 0.000 1.170 101 A CA 0.740 52.622 52.037 -0.259 0.000 0.645 101 A CB -0.212 18.565 19.000 -0.372 0.000 0.816 101 A HN 0.441 nan 8.150 nan 0.000 0.447 102 Y N -1.936 118.399 120.300 0.059 0.000 2.338 102 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 102 Y C -0.911 175.044 175.900 0.091 0.000 0.968 102 Y CA -1.113 57.035 58.100 0.080 0.000 1.123 102 Y CB 0.935 39.342 38.460 -0.088 0.000 1.165 102 Y HN 0.279 nan 8.280 nan 0.000 0.452 103 W N 1.424 122.797 121.300 0.121 0.000 2.639 103 W HA 0.707 5.367 4.660 -0.000 0.000 0.347 103 W C 0.649 177.263 176.519 0.159 0.000 1.067 103 W CA -0.822 56.583 57.345 0.099 0.000 1.218 103 W CB 1.316 30.767 29.460 -0.014 0.000 1.393 103 W HN 0.665 nan 8.180 nan 0.000 0.557 104 G N 0.371 109.433 108.800 0.437 0.000 2.546 104 G HA2 0.234 4.194 3.960 -0.000 0.000 0.239 104 G HA3 0.234 4.194 3.960 -0.000 0.000 0.239 104 G C 0.454 175.598 174.900 0.406 0.000 1.476 104 G CA -0.052 45.250 45.100 0.336 0.000 1.064 104 G HN 0.607 nan 8.290 nan 0.000 0.561 105 Q N -2.045 117.922 119.800 0.278 0.000 2.349 105 Q HA 0.432 4.772 4.340 -0.000 0.000 0.209 105 Q C 0.956 177.013 176.000 0.096 0.000 0.920 105 Q CA 0.499 56.432 55.803 0.216 0.000 0.901 105 Q CB 0.349 29.160 28.738 0.121 0.000 1.021 105 Q HN 1.454 nan 8.270 nan 0.000 0.519 106 G N 0.269 109.053 108.800 -0.027 0.000 2.675 106 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 106 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 106 G C -0.885 173.952 174.900 -0.106 0.000 1.215 106 G CA -0.255 44.633 45.100 -0.353 0.000 0.777 106 G HN 0.293 nan 8.290 nan 0.000 0.638 107 T N 0.327 114.857 114.554 -0.040 0.000 2.937 107 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 107 T C -0.403 174.328 174.700 0.052 0.000 0.991 107 T CA -0.389 61.726 62.100 0.026 0.000 0.990 107 T CB 1.077 69.989 68.868 0.073 0.000 0.991 107 T HN 1.572 nan 8.240 nan 0.000 0.440 108 L N 6.643 127.878 121.223 0.020 0.000 2.315 108 L HA 0.611 4.951 4.340 -0.000 0.000 0.283 108 L C -0.706 176.203 176.870 0.065 0.000 1.089 108 L CA 0.091 54.956 54.840 0.041 0.000 0.833 108 L CB 0.661 42.713 42.059 -0.011 0.000 1.170 108 L HN 0.485 nan 8.230 nan 0.000 0.442 109 V N 4.949 124.953 119.914 0.150 0.000 2.328 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 109 V C 0.125 176.289 176.094 0.116 0.000 1.021 109 V CA -0.440 61.926 62.300 0.110 0.000 0.838 109 V CB 1.389 33.270 31.823 0.096 0.000 0.999 109 V HN 0.863 nan 8.190 nan 0.000 0.447 110 T N 4.837 119.430 114.554 0.065 0.000 2.767 110 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 110 T C -0.126 174.638 174.700 0.107 0.000 0.963 110 T CA -0.376 61.769 62.100 0.075 0.000 1.019 110 T CB 1.479 70.356 68.868 0.015 0.000 0.923 110 T HN 0.314 nan 8.240 nan 0.000 0.468 111 V N 4.021 124.013 119.914 0.130 0.000 2.266 111 V HA 0.579 4.699 4.120 -0.000 0.000 0.271 111 V C 0.068 176.245 176.094 0.137 0.000 1.032 111 V CA -0.630 61.742 62.300 0.120 0.000 0.806 111 V CB -0.060 31.828 31.823 0.108 0.000 1.052 111 V HN 1.096 nan 8.190 nan 0.000 0.449 112 S N 2.235 118.030 115.700 0.158 0.000 2.638 112 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 112 S C 0.286 174.946 174.600 0.101 0.000 1.157 112 S CA -0.140 58.149 58.200 0.148 0.000 0.826 112 S CB 1.919 65.259 63.200 0.233 0.000 1.139 112 S HN 0.809 nan 8.310 nan 0.000 0.474 113 V N -1.556 118.387 119.914 0.049 0.000 3.633 113 V HA 0.611 4.731 4.120 -0.000 0.000 0.283 113 V C 1.029 177.108 176.094 -0.025 0.000 1.305 113 V CA 0.330 62.638 62.300 0.014 0.000 1.153 113 V CB -1.326 30.496 31.823 -0.002 0.000 0.950 113 V HN 1.066 nan 8.190 nan 0.000 0.432 114 A N 0.793 123.577 122.820 -0.060 0.000 2.325 114 A HA 0.638 4.958 4.320 -0.000 0.000 0.260 114 A C 0.552 178.074 177.584 -0.103 0.000 1.133 114 A CA 0.234 52.132 52.037 -0.232 0.000 0.801 114 A CB 0.125 18.679 19.000 -0.744 0.000 1.092 114 A HN 0.552 nan 8.150 nan 0.000 0.504 115 S N -0.470 115.142 115.700 -0.146 0.000 2.473 115 S HA 0.448 4.918 4.470 -0.000 0.000 0.307 115 S C -0.183 174.493 174.600 0.126 0.000 1.094 115 S CA -0.429 57.773 58.200 0.004 0.000 1.070 115 S CB 1.470 64.660 63.200 -0.016 0.000 1.019 115 S HN 0.708 nan 8.310 nan 0.000 0.480 116 T N 3.847 118.514 114.554 0.189 0.000 2.867 116 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 116 T C 0.026 174.852 174.700 0.211 0.000 0.989 116 T CA 0.533 62.783 62.100 0.251 0.000 1.159 116 T CB -0.076 68.876 68.868 0.141 0.000 0.928 116 T HN 0.471 nan 8.240 nan 0.000 0.538 117 K N 2.151 122.735 120.400 0.307 0.000 2.513 117 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 117 K C 0.176 176.975 176.600 0.333 0.000 0.939 117 K CA -0.763 55.671 56.287 0.246 0.000 0.793 117 K CB 1.583 34.204 32.500 0.201 0.000 1.241 117 K HN 0.708 nan 8.250 nan 0.000 0.431 118 G N 3.293 112.240 108.800 0.244 0.000 2.572 118 G HA2 0.349 4.309 3.960 -0.000 0.000 0.261 118 G HA3 0.349 4.309 3.960 -0.000 0.000 0.261 118 G C -2.482 172.531 174.900 0.189 0.000 1.197 118 G CA -0.955 44.310 45.100 0.275 0.000 0.870 118 G HN 0.458 nan 8.290 nan 0.000 0.548 119 P HA 0.316 nan 4.420 nan 0.000 0.287 119 P C -0.769 176.485 177.300 -0.077 0.000 1.270 119 P CA -0.578 62.551 63.100 0.047 0.000 0.844 119 P CB 1.909 33.583 31.700 -0.044 0.000 1.068 120 S N 1.061 116.650 115.700 -0.185 0.000 2.434 120 S HA 0.215 4.685 4.470 -0.000 0.000 0.318 120 S C 0.328 174.509 174.600 -0.697 0.000 1.062 120 S CA -0.619 57.290 58.200 -0.486 0.000 1.116 120 S CB -0.024 62.773 63.200 -0.672 0.000 0.977 120 S HN 0.199 nan 8.310 nan 0.000 0.480 121 V N 5.590 125.240 119.914 -0.441 0.000 2.377 121 V HA 0.158 4.278 4.120 -0.000 0.000 0.254 121 V C -0.280 175.651 176.094 -0.272 0.000 1.060 121 V CA 0.112 62.236 62.300 -0.294 0.000 1.068 121 V CB -1.481 30.240 31.823 -0.169 0.000 1.113 121 V HN 0.576 nan 8.190 nan 0.000 0.484 122 F N 6.566 126.535 119.950 0.032 0.000 2.378 122 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 122 F C -1.849 173.979 175.800 0.046 0.000 1.097 122 F CA -2.721 55.301 58.000 0.037 0.000 1.079 122 F CB 0.891 39.915 39.000 0.039 0.000 1.240 122 F HN 0.279 nan 8.300 nan 0.000 0.519 123 P HA 0.534 nan 4.420 nan 0.000 0.286 123 P C -1.313 176.085 177.300 0.164 0.000 1.292 123 P CA -0.631 62.584 63.100 0.191 0.000 0.842 123 P CB 1.357 33.151 31.700 0.157 0.000 1.207 124 L N 0.334 121.648 121.223 0.152 0.000 2.427 124 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 124 L C -0.215 176.715 176.870 0.101 0.000 0.989 124 L CA -0.869 54.039 54.840 0.113 0.000 0.865 124 L CB 1.356 43.486 42.059 0.118 0.000 1.209 124 L HN 0.341 nan 8.230 nan 0.000 0.430 125 A N 4.887 127.752 122.820 0.075 0.000 2.309 125 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 125 A C -1.852 175.763 177.584 0.053 0.000 1.206 125 A CA -1.016 51.062 52.037 0.068 0.000 0.850 125 A CB -0.056 18.976 19.000 0.055 0.000 1.118 125 A HN 0.509 nan 8.150 nan 0.000 0.523 126 P HA 0.062 nan 4.420 nan 0.000 0.214 126 P C 0.901 178.224 177.300 0.037 0.000 1.807 126 P CA 0.098 63.224 63.100 0.042 0.000 0.921 126 P CB -0.150 31.577 31.700 0.045 0.000 1.835 127 S N 0.738 116.458 115.700 0.033 0.000 2.368 127 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 127 S C 1.615 176.229 174.600 0.023 0.000 1.044 127 S CA 2.151 60.368 58.200 0.028 0.000 1.062 127 S CB -0.969 62.244 63.200 0.022 0.000 0.931 127 S HN 0.468 nan 8.310 nan 0.000 0.440 128 S N -1.336 114.375 115.700 0.019 0.000 2.842 128 S HA 0.239 4.709 4.470 -0.000 0.000 0.240 128 S C 0.140 174.748 174.600 0.013 0.000 0.987 128 S CA -0.593 57.616 58.200 0.016 0.000 1.166 128 S CB -0.163 63.045 63.200 0.013 0.000 0.942 128 S HN 0.182 nan 8.310 nan 0.000 0.403 129 K N 3.902 124.309 120.400 0.012 0.000 2.715 129 K HA 0.472 4.792 4.320 -0.000 0.000 0.248 129 K C 0.067 176.673 176.600 0.010 0.000 1.276 129 K CA 0.483 56.775 56.287 0.009 0.000 1.209 129 K CB -0.810 31.694 32.500 0.006 0.000 1.509 129 K HN 0.712 nan 8.250 nan 0.000 0.261 134 S N 0.991 116.696 115.700 0.009 0.000 2.603 134 S HA 0.488 4.958 4.470 -0.000 0.000 0.229 134 S C 1.697 176.301 174.600 0.007 0.000 0.972 134 S CA 0.735 58.940 58.200 0.008 0.000 0.935 134 S CB -0.042 63.162 63.200 0.007 0.000 0.769 134 S HN 1.406 nan 8.310 nan 0.000 0.536 135 G N 0.780 109.584 108.800 0.008 0.000 1.884 135 G HA2 0.153 4.113 3.960 -0.000 0.000 0.053 135 G HA3 0.153 4.113 3.960 -0.000 0.000 0.053 135 G C 0.270 175.176 174.900 0.009 0.000 0.780 135 G CA -0.239 44.865 45.100 0.008 0.000 1.118 135 G HN 0.385 nan 8.290 nan 0.000 0.344 136 G N 0.745 109.549 108.800 0.008 0.000 3.959 136 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 136 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 136 G C -0.181 174.723 174.900 0.007 0.000 1.211 136 G CA 1.101 46.206 45.100 0.009 0.000 1.001 136 G HN 1.020 nan 8.290 nan 0.000 0.561 137 T N -0.753 113.804 114.554 0.005 0.000 3.343 137 T HA 0.585 4.935 4.350 -0.000 0.000 0.383 137 T C -1.037 173.661 174.700 -0.004 0.000 1.615 137 T CA 0.079 62.176 62.100 -0.004 0.000 1.153 137 T CB 1.548 70.409 68.868 -0.011 0.000 1.434 137 T HN 0.729 nan 8.240 nan 0.000 0.476 138 A N 1.595 124.408 122.820 -0.012 0.000 2.594 138 A HA 1.021 5.341 4.320 -0.000 0.000 0.291 138 A C -1.111 176.454 177.584 -0.032 0.000 1.105 138 A CA -0.504 51.528 52.037 -0.009 0.000 0.694 138 A CB 1.431 20.434 19.000 0.006 0.000 1.291 138 A HN 1.287 nan 8.150 nan 0.000 0.410 139 A N -0.042 122.767 122.820 -0.019 0.000 2.320 139 A HA 0.918 5.238 4.320 -0.000 0.000 0.334 139 A C -0.746 176.825 177.584 -0.022 0.000 1.147 139 A CA -0.316 51.702 52.037 -0.032 0.000 0.820 139 A CB 0.531 19.538 19.000 0.011 0.000 1.218 139 A HN 2.115 nan 8.150 nan 0.000 0.482 140 L N -1.715 119.479 121.223 -0.048 0.000 2.775 140 L HA 1.027 5.367 4.340 -0.000 0.000 0.263 140 L C -0.086 176.813 176.870 0.048 0.000 1.017 140 L CA 0.102 54.950 54.840 0.012 0.000 0.891 140 L CB 1.099 43.169 42.059 0.019 0.000 1.482 140 L HN 1.550 nan 8.230 nan 0.000 0.410 141 G N -1.353 107.579 108.800 0.220 0.000 2.428 141 G HA2 0.556 4.516 3.960 -0.000 0.000 0.304 141 G HA3 0.556 4.516 3.960 -0.000 0.000 0.304 141 G C -1.988 173.155 174.900 0.406 0.000 1.303 141 G CA -0.225 45.149 45.100 0.457 0.000 0.825 141 G HN 0.856 nan 8.290 nan 0.000 0.484 142 c N -0.107 118.708 118.600 0.358 0.000 2.408 142 c HA 0.687 5.257 4.570 -0.000 0.000 0.321 142 c C -0.192 173.998 174.090 0.167 0.000 1.245 142 c CA -0.639 55.799 56.329 0.181 0.000 1.523 142 c CB 0.438 42.956 42.510 0.012 0.000 2.178 142 c HN 0.765 nan 8.230 nan 0.000 0.488 143 L N 4.582 125.910 121.223 0.176 0.000 2.261 143 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 143 L C -0.283 176.669 176.870 0.137 0.000 1.059 143 L CA 0.201 55.147 54.840 0.177 0.000 0.816 143 L CB 0.715 42.906 42.059 0.219 0.000 1.191 143 L HN 0.560 nan 8.230 nan 0.000 0.431 144 V N 5.532 125.512 119.914 0.110 0.000 2.313 144 V HA 0.266 4.386 4.120 -0.000 0.000 0.252 144 V C 0.435 176.631 176.094 0.169 0.000 1.112 144 V CA -0.481 61.865 62.300 0.076 0.000 0.984 144 V CB 0.040 31.901 31.823 0.063 0.000 1.157 144 V HN 0.734 nan 8.190 nan 0.000 0.493 145 K N 3.313 123.774 120.400 0.101 0.000 2.098 145 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 145 K C -0.241 176.434 176.600 0.125 0.000 0.973 145 K CA -0.259 56.116 56.287 0.146 0.000 0.898 145 K CB 0.624 33.286 32.500 0.270 0.000 1.057 145 K HN 0.564 nan 8.250 nan 0.000 0.447 146 D N 2.283 122.736 120.400 0.088 0.000 3.861 146 D HA -0.252 4.388 4.640 -0.000 0.000 0.222 146 D C -1.164 175.226 176.300 0.150 0.000 1.063 146 D CA 1.530 55.569 54.000 0.066 0.000 1.163 146 D CB -0.835 40.015 40.800 0.083 0.000 0.765 146 D HN 0.530 nan 8.370 nan 0.000 0.383 147 Y N 0.063 120.423 120.300 0.100 0.000 2.656 147 Y HA 0.783 5.333 4.550 -0.000 0.000 0.334 147 Y C -1.754 174.316 175.900 0.283 0.000 1.179 147 Y CA -1.753 56.395 58.100 0.080 0.000 1.050 147 Y CB 1.295 39.634 38.460 -0.202 0.000 1.308 147 Y HN 0.143 nan 8.280 nan 0.000 0.456 148 F N 3.053 123.250 119.950 0.411 0.000 2.680 148 F HA 0.625 5.152 4.527 -0.000 0.000 0.315 148 F C -3.048 173.014 175.800 0.437 0.000 1.099 148 F CA -1.581 56.662 58.000 0.405 0.000 1.033 148 F CB 2.136 41.278 39.000 0.235 0.000 1.285 148 F HN 0.495 nan 8.300 nan 0.000 0.457 149 P HA 0.199 nan 4.420 nan 0.000 0.306 149 P C -1.105 176.114 177.300 -0.135 0.000 1.309 149 P CA -0.305 62.383 63.100 -0.686 0.000 0.759 149 P CB 1.089 32.491 31.700 -0.497 0.000 1.314 150 Q N -0.062 119.529 119.800 -0.348 0.000 2.382 150 Q HA 0.314 4.654 4.340 -0.000 0.000 0.229 150 Q C -1.837 174.101 176.000 -0.102 0.000 1.006 150 Q CA -1.014 54.636 55.803 -0.255 0.000 0.916 150 Q CB 0.290 28.736 28.738 -0.487 0.000 1.235 150 Q HN 0.427 nan 8.270 nan 0.000 0.512 151 P HA 0.421 nan 4.420 nan 0.000 0.290 151 P C -1.227 175.964 177.300 -0.181 0.000 1.302 151 P CA -0.621 62.404 63.100 -0.126 0.000 0.893 151 P CB 1.663 33.309 31.700 -0.089 0.000 1.272 152 V N 0.196 119.922 119.914 -0.314 0.000 2.577 152 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 152 V C 0.073 176.046 176.094 -0.202 0.000 1.042 152 V CA -0.249 61.812 62.300 -0.398 0.000 0.872 152 V CB 1.931 33.237 31.823 -0.862 0.000 0.998 152 V HN 0.559 nan 8.190 nan 0.000 0.423 153 T N 4.494 118.965 114.554 -0.138 0.000 2.829 153 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 153 T C -0.219 174.422 174.700 -0.098 0.000 0.990 153 T CA -0.219 61.830 62.100 -0.085 0.000 1.028 153 T CB 1.612 70.444 68.868 -0.059 0.000 0.951 153 T HN 0.400 nan 8.240 nan 0.000 0.460 163 S N 0.083 115.824 115.700 0.068 0.000 3.559 163 S HA -0.117 4.353 4.470 -0.000 0.000 0.369 163 S C 1.314 175.947 174.600 0.055 0.000 0.987 163 S CA 1.578 59.801 58.200 0.038 0.000 1.187 163 S CB -1.467 61.748 63.200 0.024 0.000 0.914 163 S HN 1.115 nan 8.310 nan 0.000 0.480 164 G N -0.561 108.289 108.800 0.083 0.000 2.175 164 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.244 164 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.244 164 G C 0.310 175.261 174.900 0.085 0.000 0.982 164 G CA 0.270 45.418 45.100 0.079 0.000 0.641 164 G HN 1.913 nan 8.290 nan 0.000 0.527 165 A N -0.341 122.542 122.820 0.105 0.000 2.988 165 A HA 0.741 5.061 4.320 -0.000 0.000 0.288 165 A C 0.261 177.922 177.584 0.129 0.000 1.385 165 A CA 0.661 52.758 52.037 0.100 0.000 1.001 165 A CB 0.008 19.064 19.000 0.093 0.000 1.071 165 A HN 1.421 nan 8.150 nan 0.000 0.608 166 L N -0.121 121.175 121.223 0.123 0.000 2.572 166 L HA 0.189 4.529 4.340 -0.000 0.000 0.249 166 L C 0.793 177.695 176.870 0.053 0.000 1.114 166 L CA 0.639 55.531 54.840 0.087 0.000 0.933 166 L CB -0.054 42.086 42.059 0.134 0.000 1.131 166 L HN 0.368 nan 8.230 nan 0.000 0.507 167 T N -2.230 112.334 114.554 0.016 0.000 2.967 167 T HA 0.193 4.543 4.350 -0.000 0.000 0.238 167 T C 0.782 175.445 174.700 -0.062 0.000 1.024 167 T CA 0.640 62.739 62.100 -0.002 0.000 1.234 167 T CB -0.246 68.623 68.868 0.002 0.000 0.931 167 T HN 0.429 nan 8.240 nan 0.000 0.417 168 S N 1.548 117.205 115.700 -0.072 0.000 2.525 168 S HA 0.525 4.995 4.470 -0.000 0.000 0.285 168 S C 0.720 175.217 174.600 -0.173 0.000 1.283 168 S CA 0.163 58.297 58.200 -0.110 0.000 1.072 168 S CB -0.163 62.990 63.200 -0.078 0.000 0.867 168 S HN 1.188 nan 8.310 nan 0.000 0.492 172 H N 2.225 121.244 119.070 -0.085 0.000 2.675 172 H HA 0.449 5.005 4.556 -0.000 0.000 0.258 172 H C -0.078 175.214 175.328 -0.059 0.000 1.271 172 H CA -0.163 55.795 56.048 -0.150 0.000 1.462 172 H CB 1.794 31.451 29.762 -0.175 0.000 1.467 172 H HN 0.633 nan 8.280 nan 0.000 0.501 173 T N 4.262 118.867 114.554 0.085 0.000 2.733 173 T HA 0.332 4.682 4.350 -0.000 0.000 0.294 173 T C 0.016 174.752 174.700 0.061 0.000 0.956 173 T CA -0.388 61.815 62.100 0.172 0.000 0.987 173 T CB -0.346 68.621 68.868 0.164 0.000 0.920 173 T HN 0.110 nan 8.240 nan 0.000 0.470 174 F N 6.945 126.960 119.950 0.109 0.000 2.410 174 F HA 0.406 4.933 4.527 -0.000 0.000 0.334 174 F C -1.254 174.592 175.800 0.076 0.000 1.134 174 F CA -2.037 56.009 58.000 0.076 0.000 1.227 174 F CB 0.426 39.464 39.000 0.064 0.000 1.194 174 F HN 0.437 nan 8.300 nan 0.000 0.571 175 P HA 0.212 nan 4.420 nan 0.000 0.275 175 P C -0.968 176.441 177.300 0.181 0.000 1.228 175 P CA -0.397 62.797 63.100 0.156 0.000 0.786 175 P CB 0.812 32.579 31.700 0.111 0.000 0.927 176 A N 2.596 125.510 122.820 0.157 0.000 2.520 176 A HA 0.290 4.610 4.320 -0.000 0.000 0.235 176 A C 0.030 177.743 177.584 0.215 0.000 1.065 176 A CA -0.004 52.148 52.037 0.192 0.000 0.764 176 A CB -0.167 18.921 19.000 0.146 0.000 1.002 176 A HN 0.391 nan 8.150 nan 0.000 0.502 177 V N 3.066 123.102 119.914 0.204 0.000 2.487 177 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 177 V C -0.323 175.808 176.094 0.062 0.000 1.028 177 V CA -0.546 61.832 62.300 0.130 0.000 0.860 177 V CB 1.447 33.307 31.823 0.062 0.000 0.991 177 V HN 0.799 nan 8.190 nan 0.000 0.427 178 L N 5.892 127.088 121.223 -0.044 0.000 2.454 178 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 178 L C 0.696 177.447 176.870 -0.197 0.000 1.139 178 L CA 0.763 55.395 54.840 -0.347 0.000 0.911 178 L CB -0.000 41.825 42.059 -0.391 0.000 1.262 178 L HN 0.718 nan 8.230 nan 0.000 0.453 179 Q N 1.767 121.460 119.800 -0.179 0.000 2.967 179 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 179 Q C 0.766 176.701 176.000 -0.109 0.000 1.148 179 Q CA 0.369 56.107 55.803 -0.108 0.000 1.177 179 Q CB 0.293 28.979 28.738 -0.086 0.000 1.323 179 Q HN 0.839 nan 8.270 nan 0.000 0.676 183 G N 1.585 110.301 108.800 -0.140 0.000 2.141 183 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 183 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 183 G C -0.239 174.548 174.900 -0.189 0.000 0.982 183 G CA 0.164 45.151 45.100 -0.187 0.000 0.662 183 G HN 0.417 nan 8.290 nan 0.000 0.527 184 L N 0.038 121.165 121.223 -0.159 0.000 2.325 184 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 184 L C 0.572 177.286 176.870 -0.259 0.000 1.023 184 L CA -0.976 53.798 54.840 -0.110 0.000 0.811 184 L CB 0.988 43.013 42.059 -0.057 0.000 1.249 184 L HN 0.112 nan 8.230 nan 0.000 0.431 185 Y N 0.653 120.754 120.300 -0.332 0.000 2.326 185 Y HA 0.436 4.986 4.550 -0.000 0.000 0.324 185 Y C 0.647 176.172 175.900 -0.624 0.000 1.291 185 Y CA -0.085 57.679 58.100 -0.559 0.000 1.348 185 Y CB 1.590 39.477 38.460 -0.954 0.000 1.294 185 Y HN 0.607 nan 8.280 nan 0.000 0.525 186 S N 1.794 117.402 115.700 -0.154 0.000 2.542 186 S HA 0.766 5.236 4.470 -0.000 0.000 0.276 186 S C -1.772 172.901 174.600 0.121 0.000 1.148 186 S CA -0.967 57.234 58.200 0.002 0.000 0.886 186 S CB 1.534 64.745 63.200 0.018 0.000 1.109 186 S HN 0.681 nan 8.310 nan 0.000 0.458 187 L N -1.729 119.612 121.223 0.197 0.000 2.622 187 L HA 0.993 5.333 4.340 -0.000 0.000 0.258 187 L C -0.976 176.001 176.870 0.178 0.000 0.996 187 L CA -0.685 54.272 54.840 0.195 0.000 0.858 187 L CB 1.412 43.618 42.059 0.245 0.000 1.449 187 L HN 0.624 nan 8.230 nan 0.000 0.411 188 S N 0.195 116.003 115.700 0.180 0.000 2.536 188 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 188 S C -0.716 174.098 174.600 0.356 0.000 1.083 188 S CA -0.634 57.678 58.200 0.188 0.000 0.995 188 S CB 1.643 64.861 63.200 0.031 0.000 1.058 188 S HN 0.834 nan 8.310 nan 0.000 0.488 189 S N 2.352 118.265 115.700 0.356 0.000 2.667 189 S HA 0.583 5.053 4.470 -0.000 0.000 0.304 189 S C -0.676 174.224 174.600 0.500 0.000 1.135 189 S CA -0.486 57.987 58.200 0.455 0.000 1.125 189 S CB -0.081 63.379 63.200 0.432 0.000 0.996 189 S HN 0.462 nan 8.310 nan 0.000 0.474 190 V N 4.497 124.666 119.914 0.426 0.000 2.850 190 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 190 V C -0.016 176.087 176.094 0.015 0.000 1.064 190 V CA -0.647 61.800 62.300 0.245 0.000 0.979 190 V CB 1.788 33.788 31.823 0.295 0.000 1.039 190 V HN 0.659 nan 8.190 nan 0.000 0.452 191 V N 2.175 121.949 119.914 -0.234 0.000 3.012 191 V HA 0.732 4.852 4.120 -0.000 0.000 0.307 191 V C -0.526 175.376 176.094 -0.320 0.000 1.166 191 V CA -0.188 61.855 62.300 -0.428 0.000 0.974 191 V CB 2.944 34.202 31.823 -0.942 0.000 1.040 191 V HN 1.050 nan 8.190 nan 0.000 0.428 192 T N 3.655 118.053 114.554 -0.261 0.000 2.797 192 T HA 0.812 5.162 4.350 -0.000 0.000 0.279 192 T C -0.563 174.007 174.700 -0.218 0.000 0.991 192 T CA -0.552 61.442 62.100 -0.177 0.000 0.979 192 T CB 1.256 70.075 68.868 -0.082 0.000 0.943 192 T HN 1.365 nan 8.240 nan 0.000 0.444 193 V N -0.399 119.407 119.914 -0.181 0.000 2.971 193 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 193 V C -3.217 172.859 176.094 -0.031 0.000 1.130 193 V CA -3.379 58.839 62.300 -0.137 0.000 0.964 193 V CB 1.672 33.354 31.823 -0.234 0.000 1.029 193 V HN 0.535 nan 8.190 nan 0.000 0.427 194 P HA 0.146 nan 4.420 nan 0.000 0.261 194 P C 1.000 178.328 177.300 0.046 0.000 1.183 194 P CA 0.505 63.619 63.100 0.023 0.000 0.761 194 P CB 0.718 32.436 31.700 0.029 0.000 0.785 195 S N 1.551 117.271 115.700 0.033 0.000 2.423 195 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 195 S C 1.696 176.323 174.600 0.045 0.000 1.028 195 S CA 1.827 60.051 58.200 0.040 0.000 1.000 195 S CB -0.643 62.573 63.200 0.027 0.000 0.797 195 S HN 0.518 nan 8.310 nan 0.000 0.487 196 S N 1.634 117.357 115.700 0.037 0.000 2.423 196 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 196 S C 2.036 176.657 174.600 0.035 0.000 1.014 196 S CA 0.857 59.075 58.200 0.030 0.000 0.965 196 S CB -0.298 62.916 63.200 0.022 0.000 0.785 196 S HN 0.513 nan 8.310 nan 0.000 0.495 197 S N 1.650 117.387 115.700 0.062 0.000 2.402 197 S HA 0.102 4.572 4.470 -0.000 0.000 0.229 197 S C 0.775 175.387 174.600 0.020 0.000 1.021 197 S CA 0.336 58.577 58.200 0.067 0.000 0.974 197 S CB -0.559 62.751 63.200 0.182 0.000 0.800 197 S HN 0.427 nan 8.310 nan 0.000 0.484 198 L N 1.302 122.564 121.223 0.066 0.000 2.573 198 L HA 0.148 4.488 4.340 -0.000 0.000 0.290 198 L C 1.702 178.559 176.870 -0.021 0.000 1.247 198 L CA 0.552 55.415 54.840 0.037 0.000 0.876 198 L CB -0.607 41.493 42.059 0.068 0.000 1.123 198 L HN 0.473 nan 8.230 nan 0.000 0.505 199 G N 1.943 110.713 108.800 -0.049 0.000 5.064 199 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.277 199 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.277 199 G C 0.385 175.233 174.900 -0.087 0.000 1.580 199 G CA 0.056 45.127 45.100 -0.048 0.000 1.109 199 G HN 0.634 nan 8.290 nan 0.000 0.695 206 Y N 3.682 124.059 120.300 0.128 0.000 2.331 206 Y HA 0.745 5.295 4.550 -0.000 0.000 0.338 206 Y C 0.548 176.614 175.900 0.275 0.000 0.976 206 Y CA -1.989 56.248 58.100 0.229 0.000 1.137 206 Y CB 1.195 39.786 38.460 0.218 0.000 1.172 206 Y HN 0.920 nan 8.280 nan 0.000 0.478 207 I N 1.308 122.136 120.570 0.431 0.000 2.582 207 I HA 0.722 4.892 4.170 -0.000 0.000 0.292 207 I C -0.811 175.236 176.117 -0.116 0.000 1.066 207 I CA -1.068 60.323 61.300 0.153 0.000 1.053 207 I CB 1.806 39.847 38.000 0.068 0.000 1.241 207 I HN 0.597 nan 8.210 nan 0.000 0.421 208 c N 2.923 121.224 118.600 -0.498 0.000 2.303 208 c HA 0.607 5.177 4.570 -0.000 0.000 0.326 208 c C -0.325 173.493 174.090 -0.453 0.000 1.285 208 c CA -0.508 55.261 56.329 -0.933 0.000 1.675 208 c CB -0.327 41.312 42.510 -1.451 0.000 2.289 208 c HN 0.907 nan 8.230 nan 0.000 0.512 209 N N 2.726 121.208 118.700 -0.364 0.000 2.546 209 N HA 0.479 5.219 4.740 -0.000 0.000 0.238 209 N C -0.537 174.853 175.510 -0.200 0.000 0.984 209 N CA -0.512 52.412 53.050 -0.210 0.000 0.935 209 N CB 1.500 39.907 38.487 -0.132 0.000 1.122 209 N HN 0.625 nan 8.380 nan 0.000 0.510 210 V N 2.113 121.917 119.914 -0.183 0.000 2.785 210 V HA 0.270 4.390 4.120 -0.000 0.000 0.300 210 V C 0.221 176.246 176.094 -0.116 0.000 1.062 210 V CA -0.489 61.716 62.300 -0.159 0.000 1.029 210 V CB 1.279 33.006 31.823 -0.161 0.000 1.024 210 V HN 0.761 nan 8.190 nan 0.000 0.477 211 N N 0.498 119.134 118.700 -0.107 0.000 2.572 211 N HA 0.304 5.044 4.740 -0.000 0.000 0.287 211 N C -1.438 174.048 175.510 -0.041 0.000 1.136 211 N CA -0.519 52.490 53.050 -0.068 0.000 0.900 211 N CB 0.673 39.123 38.487 -0.062 0.000 1.484 211 N HN 0.822 nan 8.380 nan 0.000 0.526 212 H N 3.203 122.179 119.070 -0.156 0.000 2.439 212 H HA 0.340 4.896 4.556 -0.000 0.000 0.239 212 H C 0.503 175.767 175.328 -0.106 0.000 1.432 212 H CA -0.408 55.535 56.048 -0.175 0.000 1.373 212 H CB 0.352 29.994 29.762 -0.200 0.000 1.463 212 H HN 0.531 nan 8.280 nan 0.000 0.530 213 K N 2.249 122.588 120.400 -0.102 0.000 2.107 213 K HA -0.150 4.170 4.320 -0.000 0.000 0.211 213 K C -0.913 175.543 176.600 -0.241 0.000 1.049 213 K CA 1.841 58.044 56.287 -0.140 0.000 0.927 213 K CB -0.734 31.716 32.500 -0.084 0.000 0.714 213 K HN 0.448 nan 8.250 nan 0.000 0.452 214 P HA -0.115 nan 4.420 nan 0.000 0.229 214 P C 0.327 177.396 177.300 -0.385 0.000 1.150 214 P CA 1.286 64.164 63.100 -0.370 0.000 0.765 214 P CB 0.138 31.623 31.700 -0.358 0.000 0.783 215 S N -3.628 111.793 115.700 -0.464 0.000 3.009 215 S HA 0.202 4.672 4.470 -0.000 0.000 0.254 215 S C 0.556 175.074 174.600 -0.136 0.000 1.004 215 S CA -0.317 57.742 58.200 -0.236 0.000 1.119 215 S CB -1.180 61.918 63.200 -0.170 0.000 1.075 215 S HN -0.043 nan 8.310 nan 0.000 0.618 216 N N 1.113 119.728 118.700 -0.142 0.000 2.693 216 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 216 N C -0.887 174.587 175.510 -0.059 0.000 1.119 216 N CA 1.345 54.344 53.050 -0.084 0.000 0.717 216 N CB -1.453 36.999 38.487 -0.059 0.000 1.071 216 N HN 0.589 nan 8.380 nan 0.000 0.555 217 T N 1.011 115.532 114.554 -0.056 0.000 2.729 217 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 217 T C 0.170 174.854 174.700 -0.028 0.000 0.928 217 T CA -0.035 62.053 62.100 -0.020 0.000 1.045 217 T CB 0.957 69.842 68.868 0.029 0.000 0.902 217 T HN 0.097 nan 8.240 nan 0.000 0.500 218 K N 2.945 123.324 120.400 -0.035 0.000 2.575 218 K HA 0.499 4.819 4.320 -0.000 0.000 0.236 218 K C -0.806 175.765 176.600 -0.048 0.000 0.976 218 K CA -0.635 55.626 56.287 -0.043 0.000 0.985 218 K CB 1.299 33.776 32.500 -0.039 0.000 1.198 218 K HN 0.423 nan 8.250 nan 0.000 0.464 219 V N -0.678 119.198 119.914 -0.063 0.000 2.581 219 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 219 V C -0.458 175.584 176.094 -0.088 0.000 1.041 219 V CA -0.945 61.313 62.300 -0.071 0.000 0.907 219 V CB 1.895 33.669 31.823 -0.082 0.000 0.994 219 V HN 0.470 nan 8.190 nan 0.000 0.442 220 D N 1.771 122.126 120.400 -0.075 0.000 2.433 220 D HA 0.792 5.432 4.640 -0.000 0.000 0.236 220 D C -0.764 175.492 176.300 -0.073 0.000 1.026 220 D CA -0.506 53.443 54.000 -0.084 0.000 0.884 220 D CB 2.237 43.004 40.800 -0.056 0.000 1.384 220 D HN 0.670 nan 8.370 nan 0.000 0.477 221 K N 0.665 121.014 120.400 -0.086 0.000 2.565 221 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 221 K C -1.564 175.029 176.600 -0.012 0.000 0.956 221 K CA -0.664 55.596 56.287 -0.044 0.000 0.809 221 K CB 1.473 33.941 32.500 -0.053 0.000 1.267 221 K HN 0.291 nan 8.250 nan 0.000 0.438 222 R N 3.882 124.405 120.500 0.038 0.000 2.221 222 R HA 0.446 4.786 4.340 -0.000 0.000 0.327 222 R C -0.074 176.306 176.300 0.132 0.000 1.033 222 R CA -0.583 55.570 56.100 0.087 0.000 0.887 222 R CB 0.471 30.813 30.300 0.070 0.000 1.057 222 R HN 0.509 nan 8.270 nan 0.000 0.455 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.142 63.100 0.069 0.000 0.800 227 P CB 0.000 31.734 31.700 0.056 0.000 0.726