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 1i9j_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS TYALSWVRQT ADKRLEWVAS DATA SEQUENCE IVSGGNTYYS GSVKGRFTIS RDIARNILYL QMSSLRSEDT AMYYcAREYY DATA SEQUENCE GYVGLAYWGQ GTLVTVSAAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC 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 0.000 176.588 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 3.881 123.715 119.914 -0.133 0.000 2.572 2 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 2 V C 0.209 176.282 176.094 -0.036 0.000 1.039 2 V CA 0.421 62.599 62.300 -0.203 0.000 1.055 2 V CB 1.011 32.275 31.823 -0.932 0.000 0.969 2 V HN 0.548 nan 8.190 nan 0.000 0.482 3 K N 4.976 125.421 120.400 0.076 0.000 2.565 3 K HA 0.638 4.958 4.320 -0.000 0.000 0.249 3 K C -1.687 174.991 176.600 0.131 0.000 0.958 3 K CA -0.549 55.793 56.287 0.091 0.000 0.806 3 K CB 1.344 33.885 32.500 0.068 0.000 1.194 3 K HN 0.606 nan 8.250 nan 0.000 0.434 4 L N 4.212 125.503 121.223 0.114 0.000 2.362 4 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 4 L C -1.008 175.920 176.870 0.096 0.000 0.998 4 L CA -1.286 53.618 54.840 0.106 0.000 0.820 4 L CB 2.077 44.181 42.059 0.074 0.000 1.270 4 L HN 0.284 nan 8.230 nan 0.000 0.415 5 V N 2.196 122.159 119.914 0.082 0.000 2.482 5 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 5 V C -0.405 175.750 176.094 0.101 0.000 1.026 5 V CA -0.741 61.609 62.300 0.085 0.000 0.856 5 V CB 1.890 33.751 31.823 0.063 0.000 1.001 5 V HN 0.687 nan 8.190 nan 0.000 0.424 6 E N 2.460 122.737 120.200 0.129 0.000 2.314 6 E HA 0.805 5.155 4.350 -0.000 0.000 0.262 6 E C -0.015 176.667 176.600 0.137 0.000 1.093 6 E CA -0.196 56.321 56.400 0.194 0.000 0.908 6 E CB 1.545 31.402 29.700 0.261 0.000 1.091 6 E HN 0.906 nan 8.360 nan 0.000 0.425 7 S N -0.999 114.789 115.700 0.146 0.000 2.595 7 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 7 S C 0.429 175.057 174.600 0.047 0.000 1.145 7 S CA -0.427 57.818 58.200 0.075 0.000 0.825 7 S CB 1.227 64.464 63.200 0.062 0.000 1.107 7 S HN 1.030 nan 8.310 nan 0.000 0.461 8 G N -0.137 108.663 108.800 0.001 0.000 2.213 8 G HA2 0.064 4.024 3.960 -0.000 0.000 0.226 8 G HA3 0.064 4.024 3.960 -0.000 0.000 0.226 8 G C 0.787 175.638 174.900 -0.082 0.000 0.992 8 G CA 0.170 45.246 45.100 -0.041 0.000 0.632 8 G HN 1.744 nan 8.290 nan 0.000 0.511 9 G N -0.157 108.601 108.800 -0.070 0.000 2.636 9 G HA2 0.701 4.661 3.960 -0.000 0.000 0.246 9 G HA3 0.701 4.661 3.960 -0.000 0.000 0.246 9 G C 0.678 175.530 174.900 -0.080 0.000 1.216 9 G CA 1.172 46.219 45.100 -0.088 0.000 0.854 9 G HN 1.734 nan 8.290 nan 0.000 0.572 10 G N -0.840 107.910 108.800 -0.083 0.000 2.404 10 G HA2 0.444 4.404 3.960 -0.000 0.000 0.253 10 G HA3 0.444 4.404 3.960 -0.000 0.000 0.253 10 G C -1.685 173.173 174.900 -0.069 0.000 1.253 10 G CA -0.413 44.638 45.100 -0.081 0.000 0.917 10 G HN 1.188 nan 8.290 nan 0.000 0.480 11 L N 1.095 122.287 121.223 -0.053 0.000 2.289 11 L HA 0.810 5.150 4.340 -0.000 0.000 0.285 11 L C 0.172 177.041 176.870 -0.000 0.000 1.049 11 L CA -0.762 54.071 54.840 -0.011 0.000 0.804 11 L CB 1.389 43.467 42.059 0.031 0.000 1.195 11 L HN 1.282 nan 8.230 nan 0.000 0.428 12 V N 1.590 121.513 119.914 0.015 0.000 2.971 12 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 12 V C -0.463 175.651 176.094 0.034 0.000 1.130 12 V CA -1.134 61.168 62.300 0.004 0.000 0.964 12 V CB 1.600 33.401 31.823 -0.037 0.000 1.029 12 V HN 0.736 nan 8.190 nan 0.000 0.427 13 K N 2.599 123.014 120.400 0.025 0.000 2.168 13 K HA 0.483 4.802 4.320 -0.000 0.000 0.258 13 K C -2.590 174.026 176.600 0.027 0.000 1.010 13 K CA -1.514 54.793 56.287 0.033 0.000 0.929 13 K CB 0.507 33.020 32.500 0.022 0.000 0.998 13 K HN 0.510 nan 8.250 nan 0.000 0.479 14 P HA -0.079 nan 4.420 nan 0.000 0.265 14 P C 0.482 177.793 177.300 0.018 0.000 1.187 14 P CA 0.918 64.037 63.100 0.031 0.000 0.766 14 P CB 0.442 32.160 31.700 0.030 0.000 0.820 15 G N 1.506 110.317 108.800 0.019 0.000 2.184 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 15 G C 0.684 175.581 174.900 -0.004 0.000 0.975 15 G CA 0.032 45.138 45.100 0.010 0.000 0.642 15 G HN 0.890 nan 8.290 nan 0.000 0.536 16 G N -0.746 108.049 108.800 -0.010 0.000 2.563 16 G HA2 0.636 4.595 3.960 -0.000 0.000 0.283 16 G HA3 0.636 4.595 3.960 -0.000 0.000 0.283 16 G C 0.048 174.913 174.900 -0.059 0.000 1.309 16 G CA 0.659 45.740 45.100 -0.032 0.000 1.022 16 G HN 0.905 nan 8.290 nan 0.000 0.501 17 S N -1.620 114.029 115.700 -0.085 0.000 2.634 17 S HA 0.757 5.227 4.470 -0.000 0.000 0.296 17 S C -1.333 173.170 174.600 -0.163 0.000 1.104 17 S CA -0.400 57.721 58.200 -0.133 0.000 0.920 17 S CB 1.893 65.019 63.200 -0.122 0.000 1.111 17 S HN 0.710 nan 8.310 nan 0.000 0.493 18 L N 1.736 122.821 121.223 -0.230 0.000 2.643 18 L HA 0.517 4.857 4.340 -0.000 0.000 0.257 18 L C -1.713 174.969 176.870 -0.313 0.000 0.922 18 L CA -0.244 54.448 54.840 -0.246 0.000 0.909 18 L CB 1.778 43.681 42.059 -0.259 0.000 1.424 18 L HN 0.683 nan 8.230 nan 0.000 0.422 19 K N 4.654 124.897 120.400 -0.261 0.000 2.394 19 K HA 0.726 5.046 4.320 -0.000 0.000 0.260 19 K C -1.471 175.007 176.600 -0.203 0.000 0.967 19 K CA -0.544 55.582 56.287 -0.267 0.000 0.855 19 K CB 0.982 33.327 32.500 -0.259 0.000 1.101 19 K HN 0.693 nan 8.250 nan 0.000 0.433 20 L N 2.061 123.123 121.223 -0.268 0.000 2.399 20 L HA 0.448 4.788 4.340 -0.000 0.000 0.265 20 L C -0.023 176.918 176.870 0.119 0.000 1.089 20 L CA -0.715 54.012 54.840 -0.188 0.000 0.802 20 L CB 1.831 43.583 42.059 -0.513 0.000 1.180 20 L HN 0.615 nan 8.230 nan 0.000 0.454 21 S N -0.134 115.710 115.700 0.241 0.000 2.600 21 S HA 0.539 5.009 4.470 -0.000 0.000 0.300 21 S C -1.212 173.612 174.600 0.374 0.000 1.087 21 S CA -0.588 57.809 58.200 0.328 0.000 0.965 21 S CB 2.073 65.409 63.200 0.227 0.000 1.089 21 S HN 0.705 nan 8.310 nan 0.000 0.496 22 c N 2.766 121.516 118.600 0.250 0.000 2.781 22 c HA 0.746 5.316 4.570 -0.000 0.000 0.348 22 c C -0.052 174.068 174.090 0.050 0.000 1.051 22 c CA -0.511 55.907 56.329 0.148 0.000 1.347 22 c CB -1.147 41.369 42.510 0.009 0.000 1.846 22 c HN 0.981 nan 8.230 nan 0.000 0.473 23 A N 4.579 127.420 122.820 0.034 0.000 2.354 23 A HA 0.734 5.054 4.320 -0.000 0.000 0.281 23 A C 0.448 178.049 177.584 0.027 0.000 1.174 23 A CA 0.422 52.451 52.037 -0.013 0.000 0.828 23 A CB 0.310 19.299 19.000 -0.018 0.000 1.099 23 A HN 1.801 nan 8.150 nan 0.000 0.516 24 A N 2.673 125.505 122.820 0.020 0.000 2.320 24 A HA 0.920 5.240 4.320 -0.000 0.000 0.334 24 A C 0.205 177.749 177.584 -0.066 0.000 1.147 24 A CA 0.143 52.247 52.037 0.111 0.000 0.820 24 A CB 0.953 20.169 19.000 0.359 0.000 1.218 24 A HN 2.209 nan 8.150 nan 0.000 0.482 25 S N -1.014 114.670 115.700 -0.027 0.000 2.595 25 S HA 0.664 5.133 4.470 -0.000 0.000 0.270 25 S C 0.292 174.893 174.600 0.002 0.000 1.145 25 S CA 0.150 58.278 58.200 -0.119 0.000 0.825 25 S CB 0.807 63.970 63.200 -0.062 0.000 1.107 25 S HN 2.654 nan 8.310 nan 0.000 0.461 26 G N 0.040 108.819 108.800 -0.035 0.000 2.213 26 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.236 26 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.236 26 G C -0.210 174.766 174.900 0.127 0.000 0.991 26 G CA 0.547 45.680 45.100 0.055 0.000 0.629 26 G HN 2.031 nan 8.290 nan 0.000 0.517 27 F N -1.028 118.887 119.950 -0.058 0.000 2.662 27 F HA 0.773 5.300 4.527 -0.000 0.000 0.312 27 F C -0.113 175.732 175.800 0.075 0.000 1.113 27 F CA -1.064 56.911 58.000 -0.043 0.000 0.951 27 F CB 0.622 39.496 39.000 -0.210 0.000 1.344 27 F HN -0.009 nan 8.300 nan 0.000 0.462 28 T N 3.626 118.298 114.554 0.196 0.000 2.750 28 T HA 0.062 4.411 4.350 -0.000 0.000 0.286 28 T C 0.803 175.617 174.700 0.190 0.000 0.911 28 T CA 0.146 62.330 62.100 0.140 0.000 1.130 28 T CB -0.283 68.709 68.868 0.207 0.000 0.873 28 T HN 0.595 nan 8.240 nan 0.000 0.536 29 F N 3.941 123.757 119.950 -0.222 0.000 2.032 29 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 29 F C 2.515 178.398 175.800 0.139 0.000 1.125 29 F CA 2.453 60.361 58.000 -0.152 0.000 1.202 29 F CB -0.515 38.365 39.000 -0.201 0.000 0.958 29 F HN 0.583 nan 8.300 nan 0.000 0.491 30 S N -2.078 113.687 115.700 0.108 0.000 2.607 30 S HA -0.035 4.434 4.470 -0.000 0.000 0.224 30 S C 1.535 176.146 174.600 0.018 0.000 0.969 30 S CA 0.900 59.106 58.200 0.009 0.000 0.927 30 S CB -0.655 62.609 63.200 0.106 0.000 0.772 30 S HN 0.416 nan 8.310 nan 0.000 0.533 31 T N 0.785 115.379 114.554 0.066 0.000 3.014 31 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 31 T C -0.088 174.475 174.700 -0.228 0.000 1.078 31 T CA 0.672 62.721 62.100 -0.086 0.000 1.135 31 T CB -0.144 68.635 68.868 -0.149 0.000 0.895 31 T HN 0.535 nan 8.240 nan 0.000 0.480 32 Y N 0.283 120.617 120.300 0.058 0.000 2.596 32 Y HA 0.665 5.215 4.550 -0.000 0.000 0.326 32 Y C 0.299 176.197 175.900 -0.002 0.000 1.167 32 Y CA -1.782 56.343 58.100 0.042 0.000 1.246 32 Y CB 0.845 39.317 38.460 0.020 0.000 1.347 32 Y HN -0.079 nan 8.280 nan 0.000 0.515 33 A N 1.766 124.698 122.820 0.188 0.000 2.301 33 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 33 A C -1.073 176.514 177.584 0.004 0.000 1.185 33 A CA -0.481 51.605 52.037 0.082 0.000 0.830 33 A CB -0.187 18.860 19.000 0.078 0.000 1.112 33 A HN 0.689 nan 8.150 nan 0.000 0.508 34 L N 2.216 123.413 121.223 -0.043 0.000 2.329 34 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 34 L C 0.128 176.943 176.870 -0.090 0.000 1.014 34 L CA -0.258 54.515 54.840 -0.112 0.000 0.814 34 L CB 2.134 44.108 42.059 -0.141 0.000 1.257 34 L HN 0.752 nan 8.230 nan 0.000 0.424 35 S N 0.064 115.663 115.700 -0.169 0.000 2.704 35 S HA 0.618 5.088 4.470 -0.000 0.000 0.296 35 S C -1.720 172.737 174.600 -0.237 0.000 1.138 35 S CA -0.710 57.451 58.200 -0.065 0.000 0.875 35 S CB 1.705 64.966 63.200 0.101 0.000 1.151 35 S HN 0.428 nan 8.310 nan 0.000 0.500 36 W N 0.805 122.125 121.300 0.033 0.000 2.739 36 W HA 0.701 5.361 4.660 -0.000 0.000 0.331 36 W C -1.144 175.413 176.519 0.065 0.000 1.049 36 W CA -0.467 56.926 57.345 0.081 0.000 1.234 36 W CB 1.556 31.105 29.460 0.149 0.000 1.404 36 W HN 0.368 nan 8.180 nan 0.000 0.477 37 V N 4.150 124.271 119.914 0.345 0.000 2.735 37 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 37 V C -0.314 175.966 176.094 0.310 0.000 1.061 37 V CA -1.300 61.169 62.300 0.281 0.000 0.913 37 V CB 2.038 33.984 31.823 0.204 0.000 1.005 37 V HN 0.577 nan 8.190 nan 0.000 0.428 38 R N 2.848 123.431 120.500 0.137 0.000 2.807 38 R HA 0.801 5.140 4.340 -0.000 0.000 0.276 38 R C -1.071 175.264 176.300 0.057 0.000 0.979 38 R CA -0.901 55.150 56.100 -0.082 0.000 0.928 38 R CB 2.326 32.257 30.300 -0.615 0.000 1.191 38 R HN 0.656 nan 8.270 nan 0.000 0.471 39 Q N 1.930 121.771 119.800 0.067 0.000 2.325 39 Q HA 0.271 4.611 4.340 -0.000 0.000 0.270 39 Q C -0.987 175.045 176.000 0.053 0.000 1.020 39 Q CA -0.657 55.212 55.803 0.111 0.000 0.785 39 Q CB 2.081 30.953 28.738 0.223 0.000 1.259 39 Q HN 0.846 nan 8.270 nan 0.000 0.452 40 T N 0.134 114.716 114.554 0.048 0.000 2.824 40 T HA 0.465 4.815 4.350 -0.000 0.000 0.277 40 T C 1.371 176.110 174.700 0.064 0.000 0.975 40 T CA -0.083 62.048 62.100 0.051 0.000 0.966 40 T CB 1.100 69.997 68.868 0.050 0.000 1.054 40 T HN 0.667 nan 8.240 nan 0.000 0.533 41 A N 1.323 124.186 122.820 0.071 0.000 1.958 41 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 41 A C 1.855 179.479 177.584 0.066 0.000 1.178 41 A CA 2.070 54.154 52.037 0.077 0.000 0.642 41 A CB -1.188 17.866 19.000 0.090 0.000 0.816 41 A HN 0.985 nan 8.150 nan 0.000 0.453 42 D N -2.084 118.351 120.400 0.058 0.000 2.352 42 D HA -0.029 4.611 4.640 -0.000 0.000 0.232 42 D C 0.359 176.685 176.300 0.043 0.000 1.055 42 D CA 0.550 54.579 54.000 0.048 0.000 0.891 42 D CB -0.141 40.685 40.800 0.043 0.000 0.897 42 D HN 0.262 nan 8.370 nan 0.000 0.529 43 K N -0.433 119.996 120.400 0.049 0.000 3.391 43 K HA -0.184 4.136 4.320 -0.000 0.000 0.307 43 K C -0.247 176.377 176.600 0.039 0.000 1.304 43 K CA 0.324 56.637 56.287 0.044 0.000 0.904 43 K CB -1.839 30.679 32.500 0.030 0.000 1.293 43 K HN 0.454 nan 8.250 nan 0.000 0.470 44 R N 0.415 120.942 120.500 0.045 0.000 2.390 44 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 44 R C 0.550 176.888 176.300 0.063 0.000 1.070 44 R CA -0.427 55.701 56.100 0.046 0.000 1.014 44 R CB 0.586 30.912 30.300 0.045 0.000 1.007 44 R HN 0.023 nan 8.270 nan 0.000 0.466 45 L N 2.133 123.399 121.223 0.073 0.000 2.325 45 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 45 L C 0.094 177.040 176.870 0.126 0.000 1.054 45 L CA -0.232 54.676 54.840 0.115 0.000 0.804 45 L CB 1.304 43.440 42.059 0.129 0.000 1.200 45 L HN 0.635 nan 8.230 nan 0.000 0.436 46 E N 2.432 122.721 120.200 0.149 0.000 2.287 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.274 46 E C -1.632 175.101 176.600 0.223 0.000 0.896 46 E CA -0.790 55.707 56.400 0.162 0.000 0.788 46 E CB 1.334 31.094 29.700 0.100 0.000 1.244 46 E HN 0.494 nan 8.360 nan 0.000 0.408 47 W N 5.877 127.216 121.300 0.065 0.000 2.264 47 W HA 0.181 4.841 4.660 0.000 0.000 0.331 47 W C -0.353 176.228 176.519 0.104 0.000 1.364 47 W CA 0.108 57.495 57.345 0.070 0.000 1.253 47 W CB 1.025 30.503 29.460 0.030 0.000 1.215 47 W HN 0.420 nan 8.180 nan 0.000 0.561 48 V N 4.963 124.659 119.914 -0.364 0.000 3.048 48 V HA 0.484 4.604 4.120 -0.000 0.000 0.241 48 V C 0.771 176.454 176.094 -0.684 0.000 1.129 48 V CA 0.842 62.938 62.300 -0.340 0.000 1.128 48 V CB -0.693 31.200 31.823 0.117 0.000 0.849 48 V HN 0.802 nan 8.190 nan 0.000 0.475 49 A N -1.121 121.143 122.820 -0.926 0.000 2.569 49 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 49 A C -0.951 176.542 177.584 -0.153 0.000 1.032 49 A CA -0.214 51.401 52.037 -0.704 0.000 0.669 49 A CB 1.120 20.009 19.000 -0.186 0.000 1.290 49 A HN 0.037 nan 8.150 nan 0.000 0.422 50 S N -0.344 115.389 115.700 0.056 0.000 2.579 50 S HA 0.809 5.279 4.470 -0.000 0.000 0.272 50 S C -1.256 173.416 174.600 0.119 0.000 1.141 50 S CA -0.375 57.958 58.200 0.222 0.000 0.843 50 S CB 1.754 65.186 63.200 0.386 0.000 1.122 50 S HN 1.307 nan 8.310 nan 0.000 0.468 51 I N 2.678 123.307 120.570 0.099 0.000 2.512 51 I HA 0.571 4.741 4.170 -0.000 0.000 0.287 51 I C -0.488 175.683 176.117 0.091 0.000 1.069 51 I CA -0.824 60.528 61.300 0.087 0.000 1.056 51 I CB 1.080 39.118 38.000 0.064 0.000 1.229 51 I HN 0.598 nan 8.210 nan 0.000 0.429 52 V N 3.493 123.494 119.914 0.146 0.000 3.295 52 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 52 V C 1.323 177.485 176.094 0.113 0.000 1.068 52 V CA 0.600 62.992 62.300 0.152 0.000 1.062 52 V CB 1.175 33.150 31.823 0.253 0.000 1.162 52 V HN 0.921 nan 8.190 nan 0.000 0.456 53 S N 0.968 116.733 115.700 0.108 0.000 2.374 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 53 S C 1.901 176.535 174.600 0.057 0.000 1.037 53 S CA 1.597 59.828 58.200 0.051 0.000 1.024 53 S CB -1.508 61.699 63.200 0.012 0.000 0.861 53 S HN 1.606 nan 8.310 nan 0.000 0.456 54 G N 0.631 109.480 108.800 0.082 0.000 2.448 54 G HA2 0.320 4.280 3.960 -0.000 0.000 0.219 54 G HA3 0.320 4.280 3.960 -0.000 0.000 0.219 54 G C 1.144 176.085 174.900 0.069 0.000 1.127 54 G CA 0.519 45.662 45.100 0.073 0.000 0.766 54 G HN 1.499 nan 8.290 nan 0.000 0.552 55 G N -0.798 108.049 108.800 0.078 0.000 2.480 55 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.193 55 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.193 55 G C 0.216 175.142 174.900 0.043 0.000 1.004 55 G CA -0.053 45.085 45.100 0.063 0.000 0.696 55 G HN 0.400 nan 8.290 nan 0.000 0.478 56 N N 2.144 120.871 118.700 0.045 0.000 2.407 56 N HA 0.424 5.164 4.740 -0.000 0.000 0.250 56 N C 0.605 176.015 175.510 -0.167 0.000 1.236 56 N CA 1.333 54.337 53.050 -0.076 0.000 0.879 56 N CB 1.041 39.503 38.487 -0.042 0.000 1.088 56 N HN 0.714 nan 8.380 nan 0.000 0.450 57 T N -1.132 113.187 114.554 -0.391 0.000 2.932 57 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 57 T C -0.919 173.310 174.700 -0.785 0.000 1.039 57 T CA -0.648 61.223 62.100 -0.382 0.000 1.024 57 T CB 0.885 69.624 68.868 -0.214 0.000 1.090 57 T HN 0.318 nan 8.240 nan 0.000 0.496 58 Y N -0.271 119.861 120.300 -0.278 0.000 2.492 58 Y HA 0.665 5.215 4.550 -0.000 0.000 0.346 58 Y C -0.991 174.678 175.900 -0.385 0.000 0.997 58 Y CA -1.148 56.905 58.100 -0.078 0.000 1.025 58 Y CB 1.932 40.516 38.460 0.205 0.000 1.263 58 Y HN 0.738 nan 8.280 nan 0.000 0.454 59 Y N -0.691 119.724 120.300 0.191 0.000 2.638 59 Y HA 0.666 5.215 4.550 -0.000 0.000 0.339 59 Y C -0.297 175.591 175.900 -0.020 0.000 1.084 59 Y CA -1.377 56.634 58.100 -0.149 0.000 1.068 59 Y CB 2.128 40.534 38.460 -0.090 0.000 1.294 59 Y HN 0.500 nan 8.280 nan 0.000 0.480 60 S N -0.649 115.057 115.700 0.010 0.000 2.608 60 S HA 0.410 4.880 4.470 -0.000 0.000 0.291 60 S C 1.112 175.753 174.600 0.069 0.000 1.146 60 S CA -0.384 57.901 58.200 0.142 0.000 1.043 60 S CB 1.451 64.720 63.200 0.115 0.000 1.037 60 S HN 1.026 nan 8.310 nan 0.000 0.520 61 G N 1.804 110.654 108.800 0.084 0.000 2.513 61 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 61 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 61 G C 1.524 176.409 174.900 -0.025 0.000 1.160 61 G CA 1.310 46.430 45.100 0.033 0.000 0.767 61 G HN 0.964 nan 8.290 nan 0.000 0.571 62 S N -0.865 114.812 115.700 -0.038 0.000 2.493 62 S HA 0.073 4.543 4.470 -0.000 0.000 0.243 62 S C 1.608 176.088 174.600 -0.200 0.000 0.991 62 S CA 1.361 59.507 58.200 -0.090 0.000 0.957 62 S CB 0.249 63.405 63.200 -0.073 0.000 0.756 62 S HN 0.183 nan 8.310 nan 0.000 0.521 63 V N -0.202 119.571 119.914 -0.236 0.000 3.359 63 V HA 0.319 4.439 4.120 -0.000 0.000 0.270 63 V C 0.522 176.443 176.094 -0.288 0.000 1.583 63 V CA -0.377 61.666 62.300 -0.429 0.000 1.019 63 V CB 0.260 31.661 31.823 -0.704 0.000 0.831 63 V HN 0.412 nan 8.190 nan 0.000 0.426 64 K N 0.974 121.267 120.400 -0.179 0.000 2.491 64 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 64 K C 1.157 177.645 176.600 -0.188 0.000 1.026 64 K CA 1.382 57.546 56.287 -0.206 0.000 1.070 64 K CB 0.080 32.543 32.500 -0.061 0.000 0.887 64 K HN 0.484 nan 8.250 nan 0.000 0.481 65 G N 3.902 112.552 108.800 -0.250 0.000 2.194 65 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 65 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 65 G C 0.817 175.664 174.900 -0.089 0.000 0.987 65 G CA 0.348 45.360 45.100 -0.148 0.000 0.635 65 G HN 0.703 nan 8.290 nan 0.000 0.520 66 R N -1.461 119.011 120.500 -0.045 0.000 2.310 66 R HA 0.376 4.716 4.340 -0.000 0.000 0.199 66 R C -0.109 176.370 176.300 0.299 0.000 0.891 66 R CA 0.127 56.296 56.100 0.116 0.000 1.060 66 R CB 0.499 30.901 30.300 0.169 0.000 1.188 66 R HN 0.234 nan 8.270 nan 0.000 0.607 67 F N 1.094 120.913 119.950 -0.219 0.000 2.436 67 F HA 0.397 4.923 4.527 -0.000 0.000 0.340 67 F C -0.019 175.620 175.800 -0.268 0.000 1.113 67 F CA -0.873 57.014 58.000 -0.189 0.000 1.022 67 F CB 2.095 41.034 39.000 -0.103 0.000 1.128 67 F HN -0.299 nan 8.300 nan 0.000 0.466 68 T N 5.018 119.583 114.554 0.019 0.000 2.890 68 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 68 T C -0.389 174.448 174.700 0.229 0.000 0.993 68 T CA -0.373 61.786 62.100 0.097 0.000 0.979 68 T CB 1.176 70.049 68.868 0.009 0.000 0.967 68 T HN 0.472 nan 8.240 nan 0.000 0.441 69 I N 3.772 124.610 120.570 0.446 0.000 2.472 69 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 69 I C -0.022 176.265 176.117 0.284 0.000 1.016 69 I CA 0.217 61.722 61.300 0.342 0.000 1.348 69 I CB 0.657 38.838 38.000 0.301 0.000 1.417 69 I HN 0.802 nan 8.210 nan 0.000 0.521 70 S N 6.024 121.909 115.700 0.307 0.000 2.565 70 S HA 0.783 5.253 4.470 -0.000 0.000 0.269 70 S C -1.183 173.609 174.600 0.322 0.000 1.153 70 S CA -1.144 57.222 58.200 0.276 0.000 0.835 70 S CB 1.954 65.305 63.200 0.251 0.000 1.122 70 S HN 0.732 nan 8.310 nan 0.000 0.462 71 R N -0.133 120.534 120.500 0.279 0.000 2.686 71 R HA 0.746 5.086 4.340 -0.000 0.000 0.283 71 R C -1.806 174.663 176.300 0.282 0.000 0.978 71 R CA -0.644 55.648 56.100 0.320 0.000 0.897 71 R CB 0.800 31.323 30.300 0.372 0.000 1.192 71 R HN 0.535 nan 8.270 nan 0.000 0.457 72 D N 3.375 123.882 120.400 0.178 0.000 2.499 72 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 72 D C 0.744 177.012 176.300 -0.053 0.000 1.124 72 D CA -0.617 53.426 54.000 0.070 0.000 0.938 72 D CB 0.415 41.224 40.800 0.015 0.000 1.014 72 D HN 0.724 nan 8.370 nan 0.000 0.517 73 I N 2.061 122.696 120.570 0.108 0.000 2.194 73 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 73 I C 2.320 178.380 176.117 -0.094 0.000 1.093 73 I CA 1.300 62.663 61.300 0.105 0.000 1.355 73 I CB -0.166 37.946 38.000 0.187 0.000 1.046 73 I HN 0.388 nan 8.210 nan 0.000 0.413 74 A N 0.504 123.285 122.820 -0.065 0.000 1.978 74 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 74 A C 2.348 179.840 177.584 -0.154 0.000 1.170 74 A CA 1.523 53.512 52.037 -0.081 0.000 0.636 74 A CB -0.390 18.587 19.000 -0.039 0.000 0.810 74 A HN 0.390 nan 8.150 nan 0.000 0.448 75 R N -1.615 118.753 120.500 -0.220 0.000 2.365 75 R HA 0.151 4.491 4.340 -0.000 0.000 0.223 75 R C -0.383 175.644 176.300 -0.455 0.000 0.899 75 R CA 0.347 56.291 56.100 -0.260 0.000 1.059 75 R CB -0.039 30.158 30.300 -0.172 0.000 1.086 75 R HN 0.678 nan 8.270 nan 0.000 0.522 76 N N 1.051 119.253 118.700 -0.831 0.000 2.758 76 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 76 N C -1.109 173.786 175.510 -1.024 0.000 1.076 76 N CA 0.202 52.319 53.050 -1.555 0.000 0.696 76 N CB -0.849 37.129 38.487 -0.848 0.000 0.979 76 N HN 0.203 nan 8.380 nan 0.000 0.550 77 I N 1.054 121.174 120.570 -0.749 0.000 2.465 77 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 77 I C -0.362 175.622 176.117 -0.221 0.000 1.014 77 I CA -0.879 60.170 61.300 -0.418 0.000 1.093 77 I CB 1.748 39.435 38.000 -0.522 0.000 1.267 77 I HN -0.032 nan 8.210 nan 0.000 0.431 78 L N 7.543 128.754 121.223 -0.021 0.000 2.307 78 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 78 L C -1.411 175.584 176.870 0.207 0.000 1.023 78 L CA 0.007 54.953 54.840 0.176 0.000 0.810 78 L CB 0.749 42.930 42.059 0.204 0.000 1.231 78 L HN 0.289 nan 8.230 nan 0.000 0.423 79 Y N 4.652 125.198 120.300 0.409 0.000 2.587 79 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 79 Y C -0.730 175.312 175.900 0.237 0.000 1.065 79 Y CA -0.950 57.326 58.100 0.294 0.000 1.126 79 Y CB 1.919 40.453 38.460 0.125 0.000 1.279 79 Y HN 0.527 nan 8.280 nan 0.000 0.489 80 L N 2.525 123.756 121.223 0.013 0.000 2.504 80 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 80 L C -1.235 175.397 176.870 -0.396 0.000 0.975 80 L CA -0.632 53.975 54.840 -0.388 0.000 0.864 80 L CB 1.443 42.726 42.059 -1.293 0.000 1.212 80 L HN 0.643 nan 8.230 nan 0.000 0.416 81 Q N 4.774 124.410 119.800 -0.272 0.000 2.274 81 Q HA 0.644 4.984 4.340 -0.000 0.000 0.256 81 Q C -1.335 174.365 176.000 -0.500 0.000 0.927 81 Q CA 0.292 55.901 55.803 -0.323 0.000 0.939 81 Q CB 1.149 29.768 28.738 -0.198 0.000 1.201 81 Q HN 0.716 nan 8.270 nan 0.000 0.426 82 M N 2.556 121.786 119.600 -0.616 0.000 2.436 82 M HA 0.585 5.065 4.480 -0.000 0.000 0.331 82 M C -0.738 175.334 176.300 -0.380 0.000 1.135 82 M CA -0.654 54.144 55.300 -0.837 0.000 0.987 82 M CB 2.246 34.205 32.600 -1.068 0.000 1.687 82 M HN 0.855 nan 8.290 nan 0.000 0.445 83 S N -0.136 115.450 115.700 -0.191 0.000 2.607 83 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 83 S C -0.285 174.329 174.600 0.024 0.000 1.148 83 S CA -0.907 57.248 58.200 -0.075 0.000 0.833 83 S CB 1.692 64.853 63.200 -0.065 0.000 1.130 83 S HN 0.726 nan 8.310 nan 0.000 0.470 84 S N 0.291 115.996 115.700 0.009 0.000 3.550 84 S HA -0.129 4.341 4.470 -0.000 0.000 0.372 84 S C 0.183 174.824 174.600 0.069 0.000 0.966 84 S CA 0.287 58.505 58.200 0.031 0.000 1.229 84 S CB -1.886 61.332 63.200 0.029 0.000 0.917 84 S HN 0.621 nan 8.310 nan 0.000 0.496 85 L N 0.867 122.125 121.223 0.059 0.000 2.461 85 L HA 0.326 4.665 4.340 -0.000 0.000 0.272 85 L C 1.049 177.966 176.870 0.080 0.000 1.197 85 L CA 0.347 55.243 54.840 0.093 0.000 0.836 85 L CB 0.360 42.446 42.059 0.045 0.000 1.105 85 L HN 0.351 nan 8.230 nan 0.000 0.477 86 R N 0.723 121.283 120.500 0.100 0.000 2.854 86 R HA 0.322 4.661 4.340 -0.000 0.000 0.271 86 R C 0.745 177.099 176.300 0.089 0.000 0.994 86 R CA -0.767 55.378 56.100 0.076 0.000 0.945 86 R CB 1.669 32.004 30.300 0.059 0.000 1.194 86 R HN 0.496 nan 8.270 nan 0.000 0.476 87 S N 1.093 116.838 115.700 0.076 0.000 2.402 87 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 87 S C 1.084 175.741 174.600 0.095 0.000 1.030 87 S CA 1.667 59.920 58.200 0.087 0.000 1.003 87 S CB -0.124 63.120 63.200 0.072 0.000 0.813 87 S HN 0.537 nan 8.310 nan 0.000 0.477 88 E N 1.344 121.592 120.200 0.080 0.000 2.338 88 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 88 E C 1.238 177.900 176.600 0.105 0.000 1.007 88 E CA 0.727 57.173 56.400 0.076 0.000 0.849 88 E CB -0.179 29.551 29.700 0.049 0.000 0.774 88 E HN 0.417 nan 8.360 nan 0.000 0.506 89 D N 0.423 120.909 120.400 0.143 0.000 2.347 89 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 89 D C 0.020 176.492 176.300 0.287 0.000 0.976 89 D CA 0.572 54.716 54.000 0.240 0.000 0.884 89 D CB -0.110 40.867 40.800 0.294 0.000 0.915 89 D HN 0.070 nan 8.370 nan 0.000 0.526 90 T N 1.546 116.220 114.554 0.199 0.000 2.831 90 T HA 0.374 4.724 4.350 -0.000 0.000 0.291 90 T C 0.269 175.077 174.700 0.181 0.000 0.981 90 T CA 0.159 62.374 62.100 0.191 0.000 1.174 90 T CB 0.660 69.618 68.868 0.151 0.000 0.929 90 T HN 0.193 nan 8.240 nan 0.000 0.532 91 A N 3.976 126.930 122.820 0.223 0.000 2.415 91 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 91 A C -1.273 176.390 177.584 0.133 0.000 1.019 91 A CA -0.994 51.105 52.037 0.104 0.000 0.603 91 A CB 0.665 19.633 19.000 -0.054 0.000 1.382 91 A HN 0.655 nan 8.150 nan 0.000 0.483 92 M N 0.753 120.362 119.600 0.016 0.000 2.188 92 M HA 0.677 5.157 4.480 -0.000 0.000 0.357 92 M C -1.821 174.423 176.300 -0.092 0.000 1.204 92 M CA -0.034 55.265 55.300 -0.003 0.000 1.095 92 M CB 0.048 32.609 32.600 -0.064 0.000 1.604 92 M HN 0.461 nan 8.290 nan 0.000 0.464 93 Y N 5.001 125.284 120.300 -0.029 0.000 2.328 93 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 93 Y C -1.310 174.704 175.900 0.189 0.000 0.966 93 Y CA -0.251 57.948 58.100 0.166 0.000 1.136 93 Y CB 0.811 39.365 38.460 0.157 0.000 1.170 93 Y HN 0.567 nan 8.280 nan 0.000 0.470 94 Y N 1.894 122.487 120.300 0.489 0.000 2.409 94 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 94 Y C 0.175 176.130 175.900 0.091 0.000 1.033 94 Y CA -1.228 57.082 58.100 0.350 0.000 1.094 94 Y CB 1.301 40.024 38.460 0.439 0.000 1.210 94 Y HN 0.665 nan 8.280 nan 0.000 0.456 95 c N 0.842 119.370 118.600 -0.121 0.000 2.391 95 c HA 1.019 5.589 4.570 -0.000 0.000 0.339 95 c C -0.031 173.817 174.090 -0.404 0.000 1.205 95 c CA -0.789 55.124 56.329 -0.693 0.000 1.937 95 c CB 0.169 41.989 42.510 -1.149 0.000 2.341 95 c HN 1.000 nan 8.230 nan 0.000 0.516 96 A N 2.679 125.200 122.820 -0.499 0.000 2.556 96 A HA 0.899 5.219 4.320 -0.000 0.000 0.294 96 A C -0.924 176.437 177.584 -0.372 0.000 1.091 96 A CA -0.687 51.036 52.037 -0.523 0.000 0.704 96 A CB 1.443 19.822 19.000 -1.035 0.000 1.300 96 A HN 1.006 nan 8.150 nan 0.000 0.406 97 R N 0.727 121.048 120.500 -0.298 0.000 2.637 97 R HA 0.404 4.744 4.340 -0.000 0.000 0.291 97 R C -0.149 176.071 176.300 -0.134 0.000 0.963 97 R CA -0.343 55.604 56.100 -0.254 0.000 0.901 97 R CB 1.325 31.333 30.300 -0.487 0.000 1.160 97 R HN 0.999 nan 8.270 nan 0.000 0.457 98 E N 2.887 123.057 120.200 -0.050 0.000 2.392 98 E HA -0.093 4.256 4.350 -0.000 0.000 0.256 98 E C -0.115 176.599 176.600 0.190 0.000 1.145 98 E CA -0.497 55.934 56.400 0.051 0.000 0.929 98 E CB 0.386 30.152 29.700 0.109 0.000 0.998 98 E HN 0.559 nan 8.360 nan 0.000 0.442 99 Y N 1.369 121.695 120.300 0.043 0.000 2.153 99 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 99 Y C 0.034 176.153 175.900 0.365 0.000 1.119 99 Y CA 1.044 59.234 58.100 0.151 0.000 1.116 99 Y CB 0.018 38.521 38.460 0.072 0.000 1.004 99 Y HN 0.684 nan 8.280 nan 0.000 0.501 100 Y N -3.951 116.476 120.300 0.212 0.000 2.661 100 Y HA 0.466 5.016 4.550 -0.001 0.000 0.339 100 Y C 0.351 176.253 175.900 0.004 0.000 1.186 100 Y CA -1.825 56.321 58.100 0.076 0.000 1.137 100 Y CB 0.411 38.799 38.460 -0.120 0.000 1.354 100 Y HN 0.241 nan 8.280 nan 0.000 0.469 101 G N 2.678 111.503 108.800 0.043 0.000 2.424 101 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.290 101 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.290 101 G C 0.034 174.823 174.900 -0.185 0.000 0.912 101 G CA 0.994 45.991 45.100 -0.171 0.000 1.142 101 G HN 1.517 nan 8.290 nan 0.000 0.501 102 Y N -4.992 115.221 120.300 -0.145 0.000 4.177 102 Y HA -0.270 4.280 4.550 -0.000 0.000 0.227 102 Y C 0.832 176.599 175.900 -0.221 0.000 1.154 102 Y CA 0.064 58.059 58.100 -0.174 0.000 1.887 102 Y CB -1.933 36.419 38.460 -0.180 0.000 1.594 102 Y HN 0.402 nan 8.280 nan 0.000 0.668 103 V N 0.790 120.615 119.914 -0.148 0.000 2.347 103 V HA 0.659 4.779 4.120 -0.000 0.000 0.280 103 V C 0.752 176.782 176.094 -0.107 0.000 1.021 103 V CA 0.010 62.167 62.300 -0.238 0.000 0.847 103 V CB 1.031 32.495 31.823 -0.599 0.000 0.990 103 V HN 0.598 nan 8.190 nan 0.000 0.444 104 G N 4.536 113.296 108.800 -0.068 0.000 2.955 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.604 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.604 104 G C -0.616 174.262 174.900 -0.036 0.000 1.572 104 G CA -0.558 44.526 45.100 -0.025 0.000 1.016 104 G HN 0.793 nan 8.290 nan 0.000 0.569 105 L N 1.804 123.011 121.223 -0.026 0.000 2.360 105 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 105 L C 1.745 178.604 176.870 -0.020 0.000 1.066 105 L CA -0.076 54.693 54.840 -0.118 0.000 0.929 105 L CB 0.591 42.535 42.059 -0.192 0.000 1.306 105 L HN 0.905 nan 8.230 nan 0.000 0.434 106 A N 2.605 125.336 122.820 -0.148 0.000 1.929 106 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 106 A C 0.247 177.446 177.584 -0.642 0.000 1.176 106 A CA 1.256 53.028 52.037 -0.441 0.000 0.628 106 A CB -0.023 18.594 19.000 -0.639 0.000 0.816 106 A HN 0.504 nan 8.150 nan 0.000 0.444 107 Y N -2.699 117.557 120.300 -0.072 0.000 2.406 107 Y HA 0.524 5.073 4.550 -0.000 0.000 0.340 107 Y C -0.949 174.954 175.900 0.004 0.000 0.975 107 Y CA -1.205 56.894 58.100 -0.002 0.000 1.056 107 Y CB 1.062 39.430 38.460 -0.154 0.000 1.210 107 Y HN 0.260 nan 8.280 nan 0.000 0.448 108 W N 0.897 122.207 121.300 0.017 0.000 2.781 108 W HA 0.753 5.413 4.660 -0.000 0.000 0.345 108 W C 0.399 176.973 176.519 0.092 0.000 1.085 108 W CA -1.257 56.102 57.345 0.023 0.000 1.198 108 W CB 1.427 30.849 29.460 -0.062 0.000 1.423 108 W HN 0.697 nan 8.180 nan 0.000 0.532 109 G N 0.421 109.451 108.800 0.383 0.000 2.510 109 G HA2 0.353 4.313 3.960 -0.000 0.000 0.280 109 G HA3 0.353 4.313 3.960 -0.000 0.000 0.280 109 G C 0.148 175.275 174.900 0.377 0.000 1.386 109 G CA -0.377 44.896 45.100 0.289 0.000 1.047 109 G HN 0.475 nan 8.290 nan 0.000 0.527 110 Q N -1.128 118.819 119.800 0.245 0.000 2.389 110 Q HA 0.399 4.739 4.340 -0.000 0.000 0.204 110 Q C 1.077 177.142 176.000 0.108 0.000 0.944 110 Q CA 0.392 56.321 55.803 0.211 0.000 0.908 110 Q CB -0.174 28.633 28.738 0.116 0.000 1.002 110 Q HN 1.516 nan 8.270 nan 0.000 0.493 111 G N -0.365 108.437 108.800 0.004 0.000 2.777 111 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 111 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 111 G C -0.776 174.064 174.900 -0.099 0.000 1.177 111 G CA -0.292 44.626 45.100 -0.302 0.000 0.775 111 G HN 0.328 nan 8.290 nan 0.000 0.613 112 T N 1.900 116.450 114.554 -0.007 0.000 2.812 112 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 112 T C 0.310 175.041 174.700 0.052 0.000 0.990 112 T CA -0.577 61.541 62.100 0.030 0.000 0.960 112 T CB 0.926 69.832 68.868 0.064 0.000 0.948 112 T HN 1.009 nan 8.240 nan 0.000 0.438 113 L N 6.416 127.649 121.223 0.016 0.000 2.315 113 L HA 0.555 4.894 4.340 -0.000 0.000 0.283 113 L C -0.776 176.114 176.870 0.032 0.000 1.089 113 L CA -0.435 54.429 54.840 0.040 0.000 0.833 113 L CB 0.582 42.636 42.059 -0.008 0.000 1.170 113 L HN 0.438 nan 8.230 nan 0.000 0.442 114 V N 4.299 124.276 119.914 0.106 0.000 2.370 114 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 114 V C 0.095 176.232 176.094 0.072 0.000 1.023 114 V CA -0.388 61.929 62.300 0.027 0.000 0.857 114 V CB 1.745 33.509 31.823 -0.099 0.000 0.985 114 V HN 0.761 nan 8.190 nan 0.000 0.443 115 T N 4.717 119.281 114.554 0.017 0.000 2.770 115 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 115 T C -0.311 174.430 174.700 0.069 0.000 0.988 115 T CA -0.379 61.747 62.100 0.043 0.000 0.957 115 T CB 1.531 70.372 68.868 -0.045 0.000 0.930 115 T HN 0.305 nan 8.240 nan 0.000 0.443 116 V N 3.467 123.447 119.914 0.109 0.000 2.328 116 V HA 0.751 4.871 4.120 -0.000 0.000 0.278 116 V C 0.145 176.324 176.094 0.142 0.000 1.021 116 V CA -0.299 62.063 62.300 0.104 0.000 0.838 116 V CB 0.834 32.716 31.823 0.098 0.000 0.999 116 V HN 0.965 nan 8.190 nan 0.000 0.447 117 S N 3.646 119.440 115.700 0.157 0.000 2.611 117 S HA 0.720 5.190 4.470 -0.000 0.000 0.268 117 S C 0.367 175.045 174.600 0.130 0.000 1.156 117 S CA 0.312 58.617 58.200 0.175 0.000 0.817 117 S CB 1.912 65.309 63.200 0.329 0.000 1.122 117 S HN 0.865 nan 8.310 nan 0.000 0.466 118 A N 0.946 123.810 122.820 0.072 0.000 2.303 118 A HA 0.756 5.076 4.320 -0.000 0.000 0.217 118 A C 1.077 178.666 177.584 0.007 0.000 1.205 118 A CA 0.644 52.703 52.037 0.038 0.000 0.875 118 A CB -0.738 18.268 19.000 0.011 0.000 0.910 118 A HN 1.445 nan 8.150 nan 0.000 0.501 119 A N 0.430 123.222 122.820 -0.047 0.000 2.507 119 A HA 0.436 4.756 4.320 -0.000 0.000 0.235 119 A C 0.157 177.723 177.584 -0.031 0.000 1.070 119 A CA 0.081 51.989 52.037 -0.214 0.000 0.768 119 A CB 0.088 18.624 19.000 -0.774 0.000 1.011 119 A HN 0.203 nan 8.150 nan 0.000 0.502 120 K N 0.957 121.332 120.400 -0.041 0.000 2.174 120 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 120 K C 0.189 176.918 176.600 0.215 0.000 1.015 120 K CA 0.099 56.434 56.287 0.079 0.000 0.933 120 K CB 0.732 33.253 32.500 0.036 0.000 1.025 120 K HN 0.675 nan 8.250 nan 0.000 0.463 121 T N 2.509 117.208 114.554 0.243 0.000 2.928 121 T HA 0.166 4.515 4.350 -0.000 0.000 0.305 121 T C -0.303 174.554 174.700 0.260 0.000 1.035 121 T CA 0.278 62.555 62.100 0.294 0.000 1.145 121 T CB 0.112 69.084 68.868 0.172 0.000 0.963 121 T HN 0.461 nan 8.240 nan 0.000 0.545 122 T N 5.842 120.605 114.554 0.348 0.000 3.011 122 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 122 T C -2.745 172.136 174.700 0.302 0.000 0.997 122 T CA -1.236 61.024 62.100 0.266 0.000 1.007 122 T CB 1.857 70.850 68.868 0.208 0.000 1.017 122 T HN 0.216 nan 8.240 nan 0.000 0.443 123 P HA 0.254 nan 4.420 nan 0.000 0.269 123 P C -2.478 174.871 177.300 0.081 0.000 1.209 123 P CA -1.268 61.950 63.100 0.196 0.000 0.776 123 P CB -0.105 31.672 31.700 0.129 0.000 0.876 124 P HA 0.173 nan 4.420 nan 0.000 0.282 124 P C -0.902 176.347 177.300 -0.086 0.000 1.259 124 P CA -0.299 62.780 63.100 -0.034 0.000 0.826 124 P CB 0.933 32.499 31.700 -0.223 0.000 1.064 125 S N 0.414 116.027 115.700 -0.146 0.000 2.449 125 S HA 0.365 4.835 4.470 -0.000 0.000 0.310 125 S C -0.140 174.139 174.600 -0.536 0.000 1.096 125 S CA -0.600 57.394 58.200 -0.344 0.000 1.095 125 S CB 0.780 63.740 63.200 -0.400 0.000 1.007 125 S HN 0.177 nan 8.310 nan 0.000 0.474 126 V N 4.840 124.473 119.914 -0.469 0.000 2.370 126 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 126 V C -1.260 174.623 176.094 -0.351 0.000 1.029 126 V CA -0.559 61.531 62.300 -0.350 0.000 0.870 126 V CB 0.273 31.985 31.823 -0.186 0.000 0.984 126 V HN 0.749 nan 8.190 nan 0.000 0.451 127 Y N 6.293 126.612 120.300 0.032 0.000 2.364 127 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 127 Y C -2.050 173.885 175.900 0.059 0.000 0.975 127 Y CA -3.385 54.741 58.100 0.044 0.000 1.089 127 Y CB 1.728 40.216 38.460 0.046 0.000 1.192 127 Y HN 0.432 nan 8.280 nan 0.000 0.454 128 P HA 0.190 nan 4.420 nan 0.000 0.271 128 P C -0.923 176.477 177.300 0.166 0.000 1.216 128 P CA -0.016 63.195 63.100 0.185 0.000 0.776 128 P CB 1.446 33.251 31.700 0.175 0.000 0.881 129 L N 2.447 123.756 121.223 0.144 0.000 2.318 129 L HA 0.649 4.989 4.340 -0.000 0.000 0.277 129 L C 0.236 177.121 176.870 0.024 0.000 1.008 129 L CA -0.607 54.288 54.840 0.092 0.000 0.846 129 L CB 1.514 43.632 42.059 0.098 0.000 1.220 129 L HN 0.416 nan 8.230 nan 0.000 0.423 130 A N 4.409 127.254 122.820 0.041 0.000 2.401 130 A HA 0.932 5.251 4.320 -0.000 0.000 0.310 130 A C -2.541 175.073 177.584 0.050 0.000 1.075 130 A CA -1.452 50.600 52.037 0.025 0.000 0.746 130 A CB 1.016 20.125 19.000 0.183 0.000 1.277 130 A HN 0.459 nan 8.150 nan 0.000 0.425 131 P HA 0.214 nan 4.420 nan 0.000 0.269 131 P C 1.033 178.382 177.300 0.081 0.000 1.211 131 P CA 0.589 63.725 63.100 0.059 0.000 0.781 131 P CB 0.651 32.401 31.700 0.082 0.000 0.877 132 G N -0.279 108.554 108.800 0.056 0.000 2.510 132 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 132 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 132 G C -0.238 174.692 174.900 0.050 0.000 1.151 132 G CA 0.241 45.371 45.100 0.050 0.000 0.817 132 G HN 0.599 nan 8.290 nan 0.000 0.534 133 S N -0.463 115.266 115.700 0.047 0.000 2.536 133 S HA 0.669 5.139 4.470 -0.000 0.000 0.246 133 S C -0.377 174.250 174.600 0.044 0.000 1.077 133 S CA -0.290 57.935 58.200 0.042 0.000 1.091 133 S CB 1.142 64.359 63.200 0.028 0.000 1.148 133 S HN 0.713 nan 8.310 nan 0.000 0.447 134 A N 2.506 125.360 122.820 0.056 0.000 2.511 134 A HA 0.772 5.092 4.320 -0.000 0.000 0.242 134 A C 0.625 178.233 177.584 0.039 0.000 1.069 134 A CA 0.220 52.292 52.037 0.057 0.000 0.763 134 A CB -0.241 18.804 19.000 0.074 0.000 1.001 134 A HN 2.328 nan 8.150 nan 0.000 0.498 135 A N 2.481 125.322 122.820 0.035 0.000 2.590 135 A HA 0.526 4.846 4.320 -0.000 0.000 0.309 135 A C -0.207 177.390 177.584 0.022 0.000 1.039 135 A CA 0.005 52.057 52.037 0.025 0.000 0.824 135 A CB -0.213 18.800 19.000 0.020 0.000 1.247 135 A HN 1.422 nan 8.150 nan 0.000 0.394 136 Q N 0.154 119.966 119.800 0.019 0.000 1.134 136 Q HA -0.212 4.128 4.340 -0.000 0.000 0.391 136 Q C 0.101 176.110 176.000 0.016 0.000 1.017 136 Q CA 1.472 57.284 55.803 0.016 0.000 0.532 136 Q CB -1.111 27.635 28.738 0.012 0.000 5.001 136 Q HN 2.132 nan 8.270 nan 0.000 0.513 137 T N 1.675 116.236 114.554 0.012 0.000 2.481 137 T HA -0.153 4.197 4.350 -0.000 0.000 0.509 137 T C 0.277 174.983 174.700 0.011 0.000 0.816 137 T CA 1.042 63.148 62.100 0.010 0.000 2.695 137 T CB -2.018 66.856 68.868 0.009 0.000 1.693 137 T HN 1.111 nan 8.240 nan 0.000 0.491 138 N N 0.950 119.656 118.700 0.010 0.000 1.177 138 N HA -0.332 4.408 4.740 -0.000 0.000 0.103 138 N C 0.677 176.196 175.510 0.014 0.000 0.767 138 N CA 1.906 54.962 53.050 0.010 0.000 0.829 138 N CB -1.345 37.146 38.487 0.007 0.000 0.988 138 N HN 1.305 nan 8.380 nan 0.000 0.668 139 S N -3.894 111.814 115.700 0.014 0.000 2.960 139 S HA 0.422 4.891 4.470 -0.000 0.000 0.256 139 S C -0.191 174.421 174.600 0.020 0.000 1.017 139 S CA -0.667 57.544 58.200 0.019 0.000 1.144 139 S CB 0.154 63.364 63.200 0.016 0.000 1.109 139 S HN 0.500 nan 8.310 nan 0.000 0.638 140 M N 2.514 122.121 119.600 0.012 0.000 2.227 140 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 140 M C -0.934 175.365 176.300 -0.002 0.000 1.053 140 M CA -0.518 54.783 55.300 0.003 0.000 0.973 140 M CB 1.680 34.275 32.600 -0.008 0.000 1.623 140 M HN -0.005 nan 8.290 nan 0.000 0.434 141 V N 2.792 122.701 119.914 -0.008 0.000 2.472 141 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 141 V C 0.309 176.335 176.094 -0.114 0.000 1.037 141 V CA -0.431 61.850 62.300 -0.032 0.000 0.908 141 V CB 1.848 33.683 31.823 0.020 0.000 0.985 141 V HN 0.843 nan 8.190 nan 0.000 0.454 142 T N 6.425 120.903 114.554 -0.127 0.000 2.794 142 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 142 T C -0.383 174.177 174.700 -0.234 0.000 0.987 142 T CA -0.230 61.773 62.100 -0.162 0.000 0.993 142 T CB 0.841 69.658 68.868 -0.084 0.000 0.939 142 T HN 0.365 nan 8.240 nan 0.000 0.449 143 L N 1.463 122.492 121.223 -0.324 0.000 2.257 143 L HA 0.975 5.315 4.340 -0.000 0.000 0.257 143 L C 0.527 177.277 176.870 -0.200 0.000 1.033 143 L CA -1.064 53.569 54.840 -0.345 0.000 0.835 143 L CB 2.265 43.979 42.059 -0.575 0.000 1.398 143 L HN 0.810 nan 8.230 nan 0.000 0.429 144 G N -0.914 107.888 108.800 0.004 0.000 2.663 144 G HA2 0.594 4.554 3.960 -0.000 0.000 0.299 144 G HA3 0.594 4.554 3.960 -0.000 0.000 0.299 144 G C -2.255 172.895 174.900 0.418 0.000 1.372 144 G CA -0.325 44.933 45.100 0.264 0.000 0.781 144 G HN 0.579 nan 8.290 nan 0.000 0.491 145 c N -0.445 118.386 118.600 0.385 0.000 2.701 145 c HA 0.607 5.177 4.570 -0.000 0.000 0.336 145 c C -0.869 173.318 174.090 0.162 0.000 1.123 145 c CA -0.581 55.872 56.329 0.207 0.000 1.326 145 c CB 0.816 43.333 42.510 0.012 0.000 1.833 145 c HN 0.780 nan 8.230 nan 0.000 0.473 146 L N 5.049 126.358 121.223 0.144 0.000 2.277 146 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 146 L C -0.508 176.395 176.870 0.055 0.000 1.028 146 L CA 0.164 55.090 54.840 0.143 0.000 0.835 146 L CB 1.083 43.276 42.059 0.223 0.000 1.215 146 L HN 0.510 nan 8.230 nan 0.000 0.425 147 V N 5.961 125.907 119.914 0.054 0.000 2.304 147 V HA 0.355 4.475 4.120 -0.000 0.000 0.262 147 V C 0.267 176.442 176.094 0.135 0.000 1.061 147 V CA -0.509 61.794 62.300 0.005 0.000 0.872 147 V CB 0.330 32.128 31.823 -0.042 0.000 1.077 147 V HN 0.732 nan 8.190 nan 0.000 0.480 148 K N 3.271 123.713 120.400 0.071 0.000 2.208 148 K HA 0.641 4.961 4.320 -0.000 0.000 0.247 148 K C 0.721 177.398 176.600 0.128 0.000 0.953 148 K CA 0.045 56.409 56.287 0.129 0.000 0.837 148 K CB 1.697 34.279 32.500 0.136 0.000 1.131 148 K HN 0.816 nan 8.250 nan 0.000 0.431 149 G N 3.244 112.100 108.800 0.093 0.000 2.359 149 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.298 149 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.298 149 G C -0.791 174.170 174.900 0.103 0.000 1.030 149 G CA 1.072 46.205 45.100 0.054 0.000 1.149 149 G HN 0.648 nan 8.290 nan 0.000 0.512 150 Y N -2.016 118.307 120.300 0.040 0.000 2.630 150 Y HA 0.897 5.447 4.550 -0.000 0.000 0.337 150 Y C -0.519 175.527 175.900 0.243 0.000 1.051 150 Y CA -3.169 54.919 58.100 -0.020 0.000 1.121 150 Y CB 1.551 39.773 38.460 -0.396 0.000 1.299 150 Y HN 0.545 nan 8.280 nan 0.000 0.498 151 F N 2.620 122.712 119.950 0.237 0.000 2.652 151 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 151 F C -3.084 172.960 175.800 0.406 0.000 1.115 151 F CA -1.706 56.477 58.000 0.304 0.000 1.053 151 F CB 2.115 41.222 39.000 0.178 0.000 1.297 151 F HN 0.476 nan 8.300 nan 0.000 0.471 152 P HA 0.295 nan 4.420 nan 0.000 0.344 152 P C -0.985 176.228 177.300 -0.145 0.000 1.282 152 P CA -0.191 62.415 63.100 -0.824 0.000 0.769 152 P CB 1.315 32.367 31.700 -1.080 0.000 1.561 153 E N 0.116 120.109 120.200 -0.345 0.000 2.374 153 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 153 E C -1.729 174.818 176.600 -0.089 0.000 1.101 153 E CA -1.199 55.078 56.400 -0.206 0.000 0.907 153 E CB 0.015 29.491 29.700 -0.374 0.000 1.014 153 E HN 0.412 nan 8.360 nan 0.000 0.427 154 P HA 0.423 nan 4.420 nan 0.000 0.325 154 P C -0.814 176.472 177.300 -0.023 0.000 1.298 154 P CA -0.548 62.531 63.100 -0.034 0.000 0.771 154 P CB 1.276 32.949 31.700 -0.045 0.000 1.389 155 V N -1.300 118.551 119.914 -0.106 0.000 2.932 155 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 155 V C -0.511 175.498 176.094 -0.141 0.000 1.147 155 V CA -0.305 61.866 62.300 -0.216 0.000 0.951 155 V CB 2.334 33.828 31.823 -0.549 0.000 1.031 155 V HN 0.564 nan 8.190 nan 0.000 0.426 156 T N 3.823 118.297 114.554 -0.133 0.000 2.823 156 T HA 0.737 5.086 4.350 -0.000 0.000 0.279 156 T C -0.813 173.804 174.700 -0.138 0.000 0.998 156 T CA -0.396 61.639 62.100 -0.107 0.000 0.994 156 T CB 1.567 70.385 68.868 -0.084 0.000 0.960 156 T HN 0.418 nan 8.240 nan 0.000 0.448 157 V N 3.493 123.328 119.914 -0.131 0.000 2.577 157 V HA 0.787 4.907 4.120 -0.000 0.000 0.303 157 V C 0.048 176.025 176.094 -0.195 0.000 1.042 157 V CA -0.889 61.293 62.300 -0.198 0.000 0.872 157 V CB 1.906 33.619 31.823 -0.183 0.000 0.998 157 V HN 1.123 nan 8.190 nan 0.000 0.423 158 T N -0.085 114.294 114.554 -0.292 0.000 2.864 158 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 158 T C -1.670 172.811 174.700 -0.365 0.000 1.166 158 T CA -0.733 61.250 62.100 -0.194 0.000 1.007 158 T CB 1.943 70.762 68.868 -0.081 0.000 1.219 158 T HN 0.447 nan 8.240 nan 0.000 0.506 159 W N 0.719 122.007 121.300 -0.019 0.000 2.587 159 W HA 0.580 5.240 4.660 -0.000 0.000 0.324 159 W C -0.096 176.420 176.519 -0.005 0.000 1.040 159 W CA -0.291 57.046 57.345 -0.013 0.000 1.222 159 W CB 0.995 30.442 29.460 -0.021 0.000 1.381 159 W HN 0.880 nan 8.180 nan 0.000 0.483 160 N N 1.857 120.686 118.700 0.214 0.000 2.714 160 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 160 N C 0.173 175.731 175.510 0.081 0.000 1.024 160 N CA 1.501 54.633 53.050 0.138 0.000 0.726 160 N CB -1.606 36.970 38.487 0.149 0.000 0.908 160 N HN 0.504 nan 8.380 nan 0.000 0.542 161 S N -2.566 113.159 115.700 0.041 0.000 3.473 161 S HA -0.152 4.318 4.470 -0.000 0.000 0.339 161 S C 1.432 176.047 174.600 0.025 0.000 1.148 161 S CA 1.781 59.991 58.200 0.017 0.000 0.969 161 S CB -1.542 61.669 63.200 0.018 0.000 0.936 161 S HN 1.710 nan 8.310 nan 0.000 0.530 162 G N -0.415 108.411 108.800 0.044 0.000 2.175 162 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 162 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 162 G C 0.867 175.799 174.900 0.053 0.000 0.982 162 G CA 0.967 46.094 45.100 0.045 0.000 0.641 162 G HN 1.174 nan 8.290 nan 0.000 0.527 163 S N -1.161 114.576 115.700 0.062 0.000 2.436 163 S HA 0.255 4.725 4.470 -0.000 0.000 0.228 163 S C 1.022 175.657 174.600 0.059 0.000 1.014 163 S CA 1.086 59.318 58.200 0.053 0.000 0.950 163 S CB -0.087 63.145 63.200 0.053 0.000 0.784 163 S HN 0.696 nan 8.310 nan 0.000 0.504 164 L N 2.101 123.379 121.223 0.093 0.000 2.287 164 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 164 L C 0.478 177.393 176.870 0.074 0.000 1.055 164 L CA 0.155 55.041 54.840 0.076 0.000 0.863 164 L CB 0.990 43.116 42.059 0.112 0.000 1.245 164 L HN 0.071 nan 8.230 nan 0.000 0.432 165 S N 0.130 115.844 115.700 0.023 0.000 2.564 165 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 165 S C 0.765 175.337 174.600 -0.047 0.000 1.067 165 S CA -0.002 58.202 58.200 0.007 0.000 0.908 165 S CB 0.247 63.449 63.200 0.003 0.000 0.809 165 S HN 0.585 nan 8.310 nan 0.000 0.491 166 S N 1.080 116.744 115.700 -0.060 0.000 2.564 166 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 166 S C 1.170 175.689 174.600 -0.136 0.000 1.333 166 S CA 0.515 58.663 58.200 -0.087 0.000 1.048 166 S CB 0.179 63.342 63.200 -0.062 0.000 0.900 166 S HN 0.952 nan 8.310 nan 0.000 0.505 167 G N 2.635 111.333 108.800 -0.169 0.000 2.221 167 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.265 167 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.265 167 G C -0.082 174.641 174.900 -0.294 0.000 1.041 167 G CA 0.264 45.240 45.100 -0.207 0.000 0.807 167 G HN 0.970 nan 8.290 nan 0.000 0.502 168 V N -0.078 119.626 119.914 -0.350 0.000 2.547 168 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 168 V C 0.038 175.862 176.094 -0.451 0.000 1.040 168 V CA -0.767 61.356 62.300 -0.295 0.000 0.913 168 V CB 1.797 33.556 31.823 -0.107 0.000 0.992 168 V HN 0.433 nan 8.190 nan 0.000 0.449 169 H N 0.878 119.884 119.070 -0.107 0.000 2.744 169 H HA 0.557 5.113 4.556 -0.000 0.000 0.339 169 H C -0.548 174.559 175.328 -0.369 0.000 1.004 169 H CA -0.331 55.543 56.048 -0.290 0.000 1.257 169 H CB 1.767 31.308 29.762 -0.368 0.000 1.552 169 H HN 0.610 nan 8.280 nan 0.000 0.522 170 T N 4.336 118.721 114.554 -0.281 0.000 2.786 170 T HA 0.329 4.678 4.350 -0.000 0.000 0.283 170 T C -0.516 174.000 174.700 -0.307 0.000 0.992 170 T CA -0.666 61.337 62.100 -0.163 0.000 0.954 170 T CB 0.186 69.050 68.868 -0.008 0.000 0.934 170 T HN 0.230 nan 8.240 nan 0.000 0.440 171 F N 3.512 123.531 119.950 0.116 0.000 2.385 171 F HA 0.437 4.963 4.527 -0.000 0.000 0.336 171 F C -1.844 174.009 175.800 0.089 0.000 1.100 171 F CA -2.630 55.427 58.000 0.094 0.000 1.116 171 F CB 0.146 39.197 39.000 0.086 0.000 1.166 171 F HN 0.307 nan 8.300 nan 0.000 0.511 172 P HA 0.140 nan 4.420 nan 0.000 0.268 172 P C -0.714 176.705 177.300 0.198 0.000 1.205 172 P CA -0.221 62.981 63.100 0.170 0.000 0.771 172 P CB 0.527 32.309 31.700 0.137 0.000 0.858 173 A N 2.903 125.837 122.820 0.190 0.000 2.466 173 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 173 A C -0.142 177.591 177.584 0.248 0.000 1.074 173 A CA 0.131 52.312 52.037 0.239 0.000 0.774 173 A CB 0.023 19.174 19.000 0.252 0.000 1.015 173 A HN 0.394 nan 8.150 nan 0.000 0.498 174 V N 2.712 122.762 119.914 0.228 0.000 2.540 174 V HA 0.350 4.470 4.120 -0.000 0.000 0.302 174 V C -0.488 175.644 176.094 0.064 0.000 1.035 174 V CA -0.592 61.799 62.300 0.151 0.000 0.873 174 V CB 1.525 33.397 31.823 0.081 0.000 0.992 174 V HN 0.841 nan 8.190 nan 0.000 0.428 175 L N 4.637 125.829 121.223 -0.052 0.000 2.305 175 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 175 L C -0.278 176.458 176.870 -0.224 0.000 1.085 175 L CA 0.658 55.271 54.840 -0.379 0.000 0.813 175 L CB 1.023 42.787 42.059 -0.492 0.000 1.157 175 L HN 0.844 nan 8.230 nan 0.000 0.436 176 Q N 3.468 123.120 119.800 -0.246 0.000 2.444 176 Q HA 0.345 4.685 4.340 -0.000 0.000 0.239 176 Q C -0.873 175.031 176.000 -0.159 0.000 0.853 176 Q CA -0.165 55.546 55.803 -0.153 0.000 0.856 176 Q CB 1.088 29.770 28.738 -0.093 0.000 1.413 176 Q HN 0.795 nan 8.270 nan 0.000 0.437 177 S N 3.849 119.458 115.700 -0.152 0.000 3.968 177 S HA -0.116 4.354 4.470 -0.000 0.000 0.373 177 S C -0.012 174.467 174.600 -0.201 0.000 0.974 177 S CA 0.879 58.993 58.200 -0.144 0.000 1.124 177 S CB -1.062 62.075 63.200 -0.105 0.000 0.862 177 S HN 1.039 nan 8.310 nan 0.000 0.492 178 D N -1.138 119.103 120.400 -0.265 0.000 3.059 178 D HA -0.210 4.430 4.640 -0.000 0.000 0.213 178 D C -0.057 176.003 176.300 -0.400 0.000 1.144 178 D CA 1.808 55.565 54.000 -0.405 0.000 0.975 178 D CB -0.721 39.823 40.800 -0.427 0.000 1.125 178 D HN 0.667 nan 8.370 nan 0.000 0.412 179 L N -0.238 120.812 121.223 -0.289 0.000 2.370 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 179 L C -0.170 176.498 176.870 -0.337 0.000 1.002 179 L CA -0.957 53.768 54.840 -0.191 0.000 0.818 179 L CB 1.584 43.575 42.059 -0.112 0.000 1.325 179 L HN -0.221 nan 8.230 nan 0.000 0.418 180 Y N 0.111 120.207 120.300 -0.339 0.000 2.419 180 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 180 Y C 0.247 175.849 175.900 -0.497 0.000 1.162 180 Y CA -0.346 57.439 58.100 -0.526 0.000 1.174 180 Y CB 2.302 40.190 38.460 -0.953 0.000 1.228 180 Y HN 0.382 nan 8.280 nan 0.000 0.473 181 T N 4.376 118.924 114.554 -0.009 0.000 2.952 181 T HA 0.606 4.956 4.350 -0.000 0.000 0.305 181 T C -1.553 173.274 174.700 0.211 0.000 1.064 181 T CA -0.693 61.479 62.100 0.119 0.000 1.008 181 T CB 1.146 70.058 68.868 0.074 0.000 1.078 181 T HN 0.602 nan 8.240 nan 0.000 0.459 182 L N 2.108 123.493 121.223 0.270 0.000 2.415 182 L HA 0.933 5.273 4.340 -0.000 0.000 0.256 182 L C -1.088 175.907 176.870 0.208 0.000 1.010 182 L CA -0.535 54.455 54.840 0.249 0.000 0.826 182 L CB 2.159 44.386 42.059 0.281 0.000 1.405 182 L HN 0.821 nan 8.230 nan 0.000 0.410 183 S N 1.148 117.001 115.700 0.254 0.000 2.651 183 S HA 0.851 5.320 4.470 -0.000 0.000 0.279 183 S C -0.963 173.895 174.600 0.431 0.000 1.148 183 S CA -0.554 57.810 58.200 0.273 0.000 0.837 183 S CB 1.768 65.081 63.200 0.189 0.000 1.138 183 S HN 0.869 nan 8.310 nan 0.000 0.478 184 S N 0.215 116.171 115.700 0.426 0.000 2.537 184 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 184 S C -1.293 173.637 174.600 0.550 0.000 1.142 184 S CA -0.214 58.276 58.200 0.483 0.000 0.870 184 S CB 1.331 64.769 63.200 0.397 0.000 1.112 184 S HN 1.728 nan 8.310 nan 0.000 0.466 185 S N 1.725 117.686 115.700 0.435 0.000 2.570 185 S HA 0.861 5.331 4.470 -0.000 0.000 0.286 185 S C -1.255 173.259 174.600 -0.144 0.000 1.099 185 S CA -0.761 57.551 58.200 0.187 0.000 0.913 185 S CB 1.550 64.889 63.200 0.233 0.000 1.085 185 S HN 1.228 nan 8.310 nan 0.000 0.480 186 V N 1.733 121.332 119.914 -0.526 0.000 2.686 186 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 186 V C -1.064 174.763 176.094 -0.446 0.000 1.065 186 V CA -0.122 61.752 62.300 -0.709 0.000 0.894 186 V CB 2.123 33.031 31.823 -1.525 0.000 1.004 186 V HN 1.134 nan 8.190 nan 0.000 0.424 187 T N 6.624 121.012 114.554 -0.277 0.000 2.758 187 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 187 T C -0.297 174.305 174.700 -0.162 0.000 0.981 187 T CA -0.252 61.740 62.100 -0.180 0.000 0.965 187 T CB 1.205 70.023 68.868 -0.082 0.000 0.927 187 T HN 1.030 nan 8.240 nan 0.000 0.448 188 V N 1.561 121.389 119.914 -0.143 0.000 3.155 188 V HA 0.841 4.961 4.120 -0.000 0.000 0.313 188 V C -3.124 172.954 176.094 -0.026 0.000 1.162 188 V CA -3.420 58.831 62.300 -0.082 0.000 1.048 188 V CB 1.717 33.494 31.823 -0.077 0.000 1.092 188 V HN 0.442 nan 8.190 nan 0.000 0.447 189 P HA 0.379 nan 4.420 nan 0.000 0.279 189 P C 0.558 177.896 177.300 0.064 0.000 1.239 189 P CA 0.003 63.119 63.100 0.026 0.000 0.789 189 P CB 1.238 32.952 31.700 0.023 0.000 0.933 190 S N 1.235 116.974 115.700 0.065 0.000 2.400 190 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 190 S C 1.788 176.441 174.600 0.089 0.000 1.025 190 S CA 1.843 60.102 58.200 0.098 0.000 0.993 190 S CB -0.887 62.358 63.200 0.074 0.000 0.808 190 S HN 0.667 nan 8.310 nan 0.000 0.478 191 S N 1.583 117.317 115.700 0.058 0.000 2.500 191 S HA -0.125 4.345 4.470 -0.000 0.000 0.239 191 S C 1.792 176.422 174.600 0.049 0.000 0.989 191 S CA 1.325 59.550 58.200 0.042 0.000 0.951 191 S CB -0.893 62.324 63.200 0.029 0.000 0.759 191 S HN 0.757 nan 8.310 nan 0.000 0.523 192 T N -2.041 112.560 114.554 0.080 0.000 3.207 192 T HA 0.092 4.442 4.350 -0.000 0.000 0.229 192 T C 0.383 175.163 174.700 0.133 0.000 0.999 192 T CA -0.254 61.903 62.100 0.096 0.000 1.386 192 T CB -1.033 67.898 68.868 0.105 0.000 1.130 192 T HN 0.489 nan 8.240 nan 0.000 0.435 193 W N 5.121 126.420 121.300 -0.001 0.000 2.181 193 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 193 W C -1.860 174.663 176.519 0.007 0.000 1.310 193 W CA -1.814 55.534 57.345 0.005 0.000 1.226 193 W CB 0.842 30.302 29.460 -0.000 0.000 1.155 193 W HN 0.264 nan 8.180 nan 0.000 0.565 194 P HA 0.038 nan 4.420 nan 0.000 0.262 194 P C 0.769 177.794 177.300 -0.457 0.000 1.304 194 P CA 0.447 62.791 63.100 -1.260 0.000 0.859 194 P CB 0.668 31.380 31.700 -1.647 0.000 1.310 195 S N 0.040 115.600 115.700 -0.234 0.000 2.402 195 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 195 S C 0.852 175.425 174.600 -0.046 0.000 1.021 195 S CA 0.827 58.957 58.200 -0.116 0.000 0.974 195 S CB -0.169 62.988 63.200 -0.072 0.000 0.800 195 S HN 0.373 nan 8.310 nan 0.000 0.484 196 E N 1.264 121.466 120.200 0.004 0.000 2.191 196 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 196 E C -0.758 175.927 176.600 0.140 0.000 0.972 196 E CA -0.251 56.189 56.400 0.068 0.000 0.804 196 E CB 1.374 31.126 29.700 0.087 0.000 1.110 196 E HN 0.003 nan 8.360 nan 0.000 0.394 197 T N 1.721 116.357 114.554 0.136 0.000 2.919 197 T HA 0.196 4.546 4.350 -0.000 0.000 0.302 197 T C -0.322 174.532 174.700 0.256 0.000 1.031 197 T CA -0.171 62.048 62.100 0.198 0.000 1.127 197 T CB 0.522 69.471 68.868 0.135 0.000 0.952 197 T HN 0.094 nan 8.240 nan 0.000 0.540 198 V N 3.856 123.975 119.914 0.340 0.000 2.524 198 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 198 V C -0.140 176.150 176.094 0.326 0.000 1.035 198 V CA -0.711 61.764 62.300 0.293 0.000 0.867 198 V CB 2.052 33.970 31.823 0.158 0.000 1.004 198 V HN 0.989 nan 8.190 nan 0.000 0.426 199 T N 3.531 118.279 114.554 0.323 0.000 2.886 199 T HA 0.417 4.767 4.350 -0.000 0.000 0.292 199 T C -0.315 174.442 174.700 0.096 0.000 1.012 199 T CA -0.471 61.759 62.100 0.216 0.000 0.982 199 T CB 1.470 70.409 68.868 0.119 0.000 1.018 199 T HN 0.932 nan 8.240 nan 0.000 0.451 200 c N 2.653 121.127 118.600 -0.211 0.000 2.350 200 c HA 0.701 5.271 4.570 -0.000 0.000 0.348 200 c C 0.015 173.862 174.090 -0.405 0.000 1.260 200 c CA -1.101 54.777 56.329 -0.752 0.000 1.966 200 c CB -0.889 40.788 42.510 -1.388 0.000 2.380 200 c HN 0.916 nan 8.230 nan 0.000 0.535 201 N N 1.971 120.440 118.700 -0.385 0.000 2.469 201 N HA 0.537 5.276 4.740 -0.000 0.000 0.253 201 N C -1.029 174.334 175.510 -0.244 0.000 0.970 201 N CA -0.463 52.449 53.050 -0.230 0.000 0.940 201 N CB 1.653 40.047 38.487 -0.155 0.000 1.128 201 N HN 0.628 nan 8.380 nan 0.000 0.503 202 V N 1.523 121.314 119.914 -0.205 0.000 2.398 202 V HA 0.756 4.876 4.120 -0.000 0.000 0.286 202 V C -0.125 175.884 176.094 -0.141 0.000 1.026 202 V CA -0.697 61.487 62.300 -0.194 0.000 0.868 202 V CB 1.225 32.925 31.823 -0.205 0.000 0.982 202 V HN 0.738 nan 8.190 nan 0.000 0.443 203 A N 3.269 126.011 122.820 -0.131 0.000 2.356 203 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 203 A C -0.632 176.915 177.584 -0.061 0.000 1.075 203 A CA -0.483 51.502 52.037 -0.086 0.000 0.746 203 A CB 0.857 19.809 19.000 -0.079 0.000 1.221 203 A HN 1.006 nan 8.150 nan 0.000 0.443 204 H N 4.366 123.339 119.070 -0.161 0.000 2.569 204 H HA 0.275 4.831 4.556 -0.000 0.000 0.247 204 H C -2.283 172.984 175.328 -0.102 0.000 1.346 204 H CA -1.860 54.084 56.048 -0.172 0.000 1.502 204 H CB 1.308 30.953 29.762 -0.194 0.000 1.512 204 H HN 0.391 nan 8.280 nan 0.000 0.502 205 P HA -0.236 nan 4.420 nan 0.000 0.218 205 P C 1.469 178.588 177.300 -0.302 0.000 1.152 205 P CA 2.208 65.183 63.100 -0.209 0.000 0.857 205 P CB 0.206 31.824 31.700 -0.136 0.000 0.787 206 A N -0.323 122.202 122.820 -0.492 0.000 1.940 206 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 206 A C 2.178 179.565 177.584 -0.328 0.000 1.176 206 A CA 2.420 54.216 52.037 -0.400 0.000 0.631 206 A CB -1.356 17.416 19.000 -0.380 0.000 0.814 206 A HN 0.381 nan 8.150 nan 0.000 0.446 207 S N -2.641 112.788 115.700 -0.452 0.000 2.540 207 S HA 0.301 4.771 4.470 -0.000 0.000 0.218 207 S C 0.576 175.123 174.600 -0.089 0.000 0.977 207 S CA 0.769 58.883 58.200 -0.144 0.000 0.918 207 S CB -0.117 63.110 63.200 0.045 0.000 0.806 207 S HN 0.834 nan 8.310 nan 0.000 0.496 208 S N 0.613 116.233 115.700 -0.133 0.000 3.672 208 S HA -0.128 4.342 4.470 -0.000 0.000 0.319 208 S C 0.095 174.669 174.600 -0.043 0.000 1.151 208 S CA 0.886 59.039 58.200 -0.078 0.000 0.911 208 S CB -2.378 60.792 63.200 -0.051 0.000 0.939 208 S HN 0.746 nan 8.310 nan 0.000 0.524 209 T N 1.984 116.520 114.554 -0.030 0.000 2.845 209 T HA 0.541 4.890 4.350 -0.000 0.000 0.288 209 T C 0.004 174.694 174.700 -0.016 0.000 0.980 209 T CA -0.246 61.858 62.100 0.006 0.000 1.071 209 T CB 1.337 70.248 68.868 0.071 0.000 0.941 209 T HN 0.302 nan 8.240 nan 0.000 0.487 210 K N 2.977 123.361 120.400 -0.027 0.000 2.687 210 K HA 0.549 4.869 4.320 -0.000 0.000 0.249 210 K C -1.728 174.845 176.600 -0.046 0.000 0.994 210 K CA -0.439 55.822 56.287 -0.043 0.000 0.913 210 K CB 1.104 33.580 32.500 -0.039 0.000 1.202 210 K HN 0.365 nan 8.250 nan 0.000 0.460 211 V N 2.921 122.796 119.914 -0.064 0.000 2.680 211 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 211 V C -0.919 175.128 176.094 -0.078 0.000 1.052 211 V CA -0.805 61.457 62.300 -0.064 0.000 0.908 211 V CB 2.029 33.809 31.823 -0.071 0.000 1.001 211 V HN 0.707 nan 8.190 nan 0.000 0.431 212 D N 3.543 123.910 120.400 -0.055 0.000 2.461 212 D HA 0.304 4.944 4.640 -0.000 0.000 0.240 212 D C -0.437 175.845 176.300 -0.029 0.000 1.094 212 D CA -0.526 53.442 54.000 -0.053 0.000 0.868 212 D CB 1.935 42.718 40.800 -0.028 0.000 1.062 212 D HN 0.294 nan 8.370 nan 0.000 0.530 213 K N 1.924 122.296 120.400 -0.046 0.000 2.234 213 K HA 0.178 4.498 4.320 -0.000 0.000 0.277 213 K C -0.273 176.358 176.600 0.053 0.000 1.038 213 K CA -0.643 55.647 56.287 0.004 0.000 0.888 213 K CB 1.009 33.505 32.500 -0.006 0.000 1.091 213 K HN 0.064 nan 8.250 nan 0.000 0.467 214 K N 5.331 125.787 120.400 0.095 0.000 2.205 214 K HA 0.217 4.537 4.320 -0.000 0.000 0.279 214 K C -0.371 176.356 176.600 0.211 0.000 1.027 214 K CA -0.644 55.736 56.287 0.155 0.000 0.932 214 K CB 0.565 33.148 32.500 0.138 0.000 1.032 214 K HN 0.518 nan 8.250 nan 0.000 0.466 215 I N 5.229 125.977 120.570 0.296 0.000 2.379 215 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 215 I C 0.012 176.456 176.117 0.546 0.000 1.063 215 I CA -0.336 61.172 61.300 0.348 0.000 1.351 215 I CB 0.561 38.681 38.000 0.200 0.000 1.410 215 I HN 0.311 nan 8.210 nan 0.000 0.505 216 V N 8.517 128.683 119.914 0.420 0.000 2.815 216 V HA 0.437 4.557 4.120 -0.000 0.000 0.314 216 V C -2.160 174.153 176.094 0.365 0.000 1.064 216 V CA -1.840 60.660 62.300 0.333 0.000 0.952 216 V CB 2.088 34.013 31.823 0.171 0.000 1.020 216 V HN 0.582 nan 8.190 nan 0.000 0.439 217 P HA 0.225 nan 4.420 nan 0.000 0.268 217 P C -0.360 177.022 177.300 0.137 0.000 1.204 217 P CA -0.174 63.026 63.100 0.166 0.000 0.768 217 P CB 0.426 32.092 31.700 -0.055 0.000 0.842 218 R N 2.937 123.527 120.500 0.150 0.000 2.594 218 R HA 0.097 4.436 4.340 -0.000 0.000 0.272 218 R C 0.701 177.038 176.300 0.062 0.000 1.074 218 R CA -0.113 56.046 56.100 0.098 0.000 1.105 218 R CB 0.364 30.719 30.300 0.092 0.000 1.008 218 R HN 0.584 nan 8.270 nan 0.000 0.472 219 D N 1.937 122.364 120.400 0.046 0.000 2.539 219 D HA 0.144 4.784 4.640 -0.000 0.000 0.276 219 D C -0.175 176.140 176.300 0.025 0.000 1.206 219 D CA -0.525 53.493 54.000 0.030 0.000 1.081 219 D CB 0.483 41.298 40.800 0.025 0.000 1.142 219 D HN 0.362 nan 8.370 nan 0.000 0.595 220 C N 0.000 119.311 119.300 0.018 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.026 59.018 0.014 0.000 1.963 220 C CB 0.000 27.747 27.740 0.011 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568