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 1q9v_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 0.000 176.547 176.600 -0.089 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 2 V N 3.662 123.456 119.914 -0.201 0.000 2.583 2 V HA 0.348 4.468 4.120 0.000 0.000 0.287 2 V C -0.057 175.913 176.094 -0.207 0.000 1.051 2 V CA 0.223 62.354 62.300 -0.282 0.000 1.010 2 V CB 0.979 32.249 31.823 -0.922 0.000 0.988 2 V HN 0.606 nan 8.190 nan 0.000 0.478 3 K N 5.416 125.772 120.400 -0.073 0.000 2.482 3 K HA 0.767 5.087 4.320 0.000 0.000 0.251 3 K C -1.908 174.707 176.600 0.024 0.000 0.936 3 K CA -0.809 55.458 56.287 -0.033 0.000 0.791 3 K CB 1.982 34.460 32.500 -0.037 0.000 1.213 3 K HN 0.516 nan 8.250 nan 0.000 0.428 4 L N 3.282 124.532 121.223 0.045 0.000 2.376 4 L HA 0.558 4.898 4.340 0.000 0.000 0.275 4 L C -1.226 175.678 176.870 0.057 0.000 0.987 4 L CA -1.296 53.580 54.840 0.060 0.000 0.828 4 L CB 2.224 44.336 42.059 0.087 0.000 1.249 4 L HN 0.469 nan 8.230 nan 0.000 0.409 5 V N 2.275 122.207 119.914 0.030 0.000 2.447 5 V HA 0.273 4.393 4.120 0.000 0.000 0.292 5 V C -0.370 175.758 176.094 0.057 0.000 1.021 5 V CA -0.716 61.612 62.300 0.046 0.000 0.850 5 V CB 1.864 33.699 31.823 0.019 0.000 1.005 5 V HN 0.673 nan 8.190 nan 0.000 0.426 6 E N 2.060 122.324 120.200 0.106 0.000 2.366 6 E HA 0.695 5.045 4.350 0.000 0.000 0.266 6 E C -0.218 176.445 176.600 0.104 0.000 1.051 6 E CA 0.075 56.568 56.400 0.156 0.000 0.884 6 E CB 1.164 31.007 29.700 0.237 0.000 1.006 6 E HN 0.662 nan 8.360 nan 0.000 0.417 7 S N -0.130 115.632 115.700 0.104 0.000 2.579 7 S HA 0.689 5.159 4.470 0.000 0.000 0.272 7 S C 0.375 174.995 174.600 0.034 0.000 1.141 7 S CA -0.302 57.928 58.200 0.050 0.000 0.843 7 S CB 1.902 65.123 63.200 0.035 0.000 1.122 7 S HN 0.765 nan 8.310 nan 0.000 0.468 8 G N 0.449 109.245 108.800 -0.006 0.000 2.253 8 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 8 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 8 G C 0.465 175.316 174.900 -0.081 0.000 0.997 8 G CA -0.112 44.963 45.100 -0.042 0.000 0.640 8 G HN 1.152 nan 8.290 nan 0.000 0.496 9 G N -0.100 108.657 108.800 -0.071 0.000 2.636 9 G HA2 0.717 4.677 3.960 0.000 0.000 0.246 9 G HA3 0.717 4.677 3.960 0.000 0.000 0.246 9 G C 0.646 175.499 174.900 -0.080 0.000 1.216 9 G CA 1.122 46.170 45.100 -0.086 0.000 0.854 9 G HN 1.778 nan 8.290 nan 0.000 0.572 10 G N -1.124 107.629 108.800 -0.079 0.000 2.351 10 G HA2 0.443 4.403 3.960 0.000 0.000 0.279 10 G HA3 0.443 4.403 3.960 0.000 0.000 0.279 10 G C -1.603 173.262 174.900 -0.059 0.000 1.297 10 G CA -0.443 44.610 45.100 -0.079 0.000 0.886 10 G HN 1.208 nan 8.290 nan 0.000 0.493 11 L N 0.431 121.629 121.223 -0.041 0.000 2.326 11 L HA 0.850 5.190 4.340 0.000 0.000 0.278 11 L C -0.011 176.870 176.870 0.018 0.000 1.092 11 L CA -0.579 54.267 54.840 0.010 0.000 0.810 11 L CB 1.292 43.386 42.059 0.058 0.000 1.153 11 L HN 1.095 nan 8.230 nan 0.000 0.439 12 V N 5.142 125.076 119.914 0.034 0.000 2.971 12 V HA 0.469 4.589 4.120 0.000 0.000 0.309 12 V C -0.669 175.451 176.094 0.045 0.000 1.130 12 V CA -0.581 61.730 62.300 0.018 0.000 0.964 12 V CB 2.393 34.203 31.823 -0.021 0.000 1.029 12 V HN 0.929 nan 8.190 nan 0.000 0.427 13 Q N 1.925 121.746 119.800 0.035 0.000 2.312 13 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 13 Q C 0.103 176.122 176.000 0.032 0.000 0.965 13 Q CA -0.135 55.692 55.803 0.040 0.000 0.894 13 Q CB 1.351 30.106 28.738 0.028 0.000 1.225 13 Q HN 0.821 nan 8.270 nan 0.000 0.478 14 S N -0.009 115.713 115.700 0.037 0.000 2.546 14 S HA 0.259 4.729 4.470 0.000 0.000 0.290 14 S C 1.016 175.630 174.600 0.023 0.000 1.290 14 S CA 1.063 59.284 58.200 0.034 0.000 1.069 14 S CB -0.293 62.927 63.200 0.033 0.000 0.846 14 S HN 0.872 nan 8.310 nan 0.000 0.495 15 G N 3.218 112.032 108.800 0.023 0.000 2.234 15 G HA2 -0.167 3.793 3.960 0.000 0.000 0.235 15 G HA3 -0.167 3.793 3.960 0.000 0.000 0.235 15 G C 0.583 175.487 174.900 0.006 0.000 0.997 15 G CA 0.149 45.257 45.100 0.014 0.000 0.623 15 G HN 1.239 nan 8.290 nan 0.000 0.514 16 G N -0.202 108.600 108.800 0.002 0.000 2.588 16 G HA2 0.581 4.541 3.960 0.000 0.000 0.278 16 G HA3 0.581 4.541 3.960 0.000 0.000 0.278 16 G C 0.033 174.915 174.900 -0.030 0.000 1.307 16 G CA 0.803 45.895 45.100 -0.014 0.000 1.016 16 G HN 0.952 nan 8.290 nan 0.000 0.503 17 S N -1.502 114.166 115.700 -0.053 0.000 2.600 17 S HA 0.713 5.183 4.470 0.000 0.000 0.300 17 S C -1.241 173.286 174.600 -0.122 0.000 1.087 17 S CA -0.391 57.757 58.200 -0.088 0.000 0.965 17 S CB 1.821 64.972 63.200 -0.081 0.000 1.089 17 S HN 0.638 nan 8.310 nan 0.000 0.496 18 L N 1.768 122.879 121.223 -0.187 0.000 2.549 18 L HA 0.564 4.904 4.340 0.000 0.000 0.259 18 L C -1.133 175.568 176.870 -0.281 0.000 0.934 18 L CA -0.267 54.446 54.840 -0.212 0.000 0.865 18 L CB 1.868 43.790 42.059 -0.227 0.000 1.352 18 L HN 0.712 nan 8.230 nan 0.000 0.410 19 R N 4.489 124.856 120.500 -0.221 0.000 2.437 19 R HA 0.794 5.134 4.340 0.000 0.000 0.310 19 R C -1.572 174.624 176.300 -0.175 0.000 0.955 19 R CA -0.594 55.375 56.100 -0.217 0.000 0.851 19 R CB 1.067 31.277 30.300 -0.151 0.000 1.161 19 R HN 0.743 nan 8.270 nan 0.000 0.446 20 L N 2.595 123.674 121.223 -0.240 0.000 2.344 20 L HA 0.556 4.896 4.340 0.000 0.000 0.272 20 L C 0.017 176.947 176.870 0.101 0.000 1.035 20 L CA -0.800 53.946 54.840 -0.156 0.000 0.807 20 L CB 1.964 43.783 42.059 -0.400 0.000 1.237 20 L HN 0.755 nan 8.230 nan 0.000 0.442 21 S N -0.121 115.701 115.700 0.204 0.000 2.634 21 S HA 0.656 5.126 4.470 0.000 0.000 0.296 21 S C -0.925 173.811 174.600 0.227 0.000 1.104 21 S CA -0.822 57.496 58.200 0.197 0.000 0.920 21 S CB 2.036 65.313 63.200 0.129 0.000 1.111 21 S HN 0.753 nan 8.310 nan 0.000 0.493 22 c N 2.082 120.708 118.600 0.044 0.000 2.679 22 c HA 0.783 5.353 4.570 0.000 0.000 0.354 22 c C 0.114 174.126 174.090 -0.129 0.000 1.067 22 c CA -0.075 56.249 56.329 -0.009 0.000 1.317 22 c CB -0.526 41.900 42.510 -0.140 0.000 1.843 22 c HN 1.238 nan 8.230 nan 0.000 0.459 23 A N 4.902 127.656 122.820 -0.109 0.000 2.366 23 A HA 0.769 5.089 4.320 0.000 0.000 0.272 23 A C 0.495 177.991 177.584 -0.148 0.000 1.135 23 A CA 0.398 52.336 52.037 -0.164 0.000 0.804 23 A CB 0.454 19.383 19.000 -0.119 0.000 1.064 23 A HN 1.455 nan 8.150 nan 0.000 0.499 24 T N -0.463 113.945 114.554 -0.244 0.000 2.916 24 T HA 0.853 5.203 4.350 0.000 0.000 0.292 24 T C -0.325 174.178 174.700 -0.329 0.000 1.055 24 T CA 0.043 62.020 62.100 -0.206 0.000 1.009 24 T CB 1.577 70.357 68.868 -0.147 0.000 1.118 24 T HN 1.896 nan 8.240 nan 0.000 0.497 25 S N -0.704 114.823 115.700 -0.289 0.000 2.587 25 S HA 0.706 5.176 4.470 0.000 0.000 0.269 25 S C 0.602 175.074 174.600 -0.214 0.000 1.154 25 S CA -0.096 57.923 58.200 -0.303 0.000 0.824 25 S CB 0.931 64.023 63.200 -0.181 0.000 1.118 25 S HN 2.511 nan 8.310 nan 0.000 0.462 26 G N 0.083 108.780 108.800 -0.172 0.000 2.176 26 G HA2 -0.005 3.955 3.960 0.000 0.000 0.232 26 G HA3 -0.005 3.955 3.960 0.000 0.000 0.232 26 G C -0.215 174.753 174.900 0.112 0.000 0.986 26 G CA 0.471 45.554 45.100 -0.028 0.000 0.643 26 G HN 2.055 nan 8.290 nan 0.000 0.522 27 F N -2.129 117.799 119.950 -0.037 0.000 2.713 27 F HA 0.701 5.228 4.527 0.000 0.000 0.311 27 F C -0.099 175.772 175.800 0.118 0.000 1.141 27 F CA -0.935 57.078 58.000 0.022 0.000 0.939 27 F CB 0.514 39.467 39.000 -0.078 0.000 1.325 27 F HN -0.021 nan 8.300 nan 0.000 0.453 28 T N 3.505 118.284 114.554 0.375 0.000 2.961 28 T HA 0.044 4.394 4.350 0.000 0.000 0.270 28 T C 0.849 175.828 174.700 0.465 0.000 0.926 28 T CA 0.141 62.421 62.100 0.299 0.000 1.112 28 T CB -0.675 68.356 68.868 0.271 0.000 0.926 28 T HN 0.587 nan 8.240 nan 0.000 0.612 29 F N 3.814 123.773 119.950 0.015 0.000 2.063 29 F HA -0.280 4.247 4.527 0.000 0.000 0.298 29 F C 2.671 178.654 175.800 0.304 0.000 1.105 29 F CA 2.425 60.483 58.000 0.097 0.000 1.215 29 F CB -0.812 38.109 39.000 -0.132 0.000 0.972 29 F HN 0.588 nan 8.300 nan 0.000 0.483 30 T N -2.855 111.879 114.554 0.299 0.000 2.929 30 T HA -0.184 4.166 4.350 0.000 0.000 0.271 30 T C 1.497 176.275 174.700 0.131 0.000 1.085 30 T CA 1.476 63.711 62.100 0.225 0.000 1.125 30 T CB -0.606 68.426 68.868 0.273 0.000 0.874 30 T HN 0.244 nan 8.240 nan 0.000 0.494 31 D N 0.121 120.610 120.400 0.148 0.000 2.347 31 D HA 0.118 4.758 4.640 0.000 0.000 0.215 31 D C -0.343 175.834 176.300 -0.206 0.000 0.976 31 D CA 0.543 54.518 54.000 -0.040 0.000 0.884 31 D CB -0.068 40.674 40.800 -0.096 0.000 0.915 31 D HN 0.538 nan 8.370 nan 0.000 0.526 32 Y N -0.657 119.669 120.300 0.044 0.000 2.429 32 Y HA 0.277 4.827 4.550 0.000 0.000 0.342 32 Y C 0.107 176.021 175.900 0.025 0.000 1.004 32 Y CA -1.217 56.898 58.100 0.026 0.000 1.075 32 Y CB 0.901 39.377 38.460 0.027 0.000 1.214 32 Y HN -0.217 nan 8.280 nan 0.000 0.455 33 Y N 2.498 122.773 120.300 -0.043 0.000 2.314 33 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 33 Y C 0.078 175.936 175.900 -0.071 0.000 1.266 33 Y CA -0.700 57.313 58.100 -0.144 0.000 1.391 33 Y CB 0.596 38.873 38.460 -0.304 0.000 1.306 33 Y HN 0.328 nan 8.280 nan 0.000 0.558 34 M N 1.460 121.119 119.600 0.098 0.000 2.386 34 M HA 0.332 4.812 4.480 0.000 0.000 0.293 34 M C -0.763 175.592 176.300 0.091 0.000 1.120 34 M CA -0.655 54.662 55.300 0.028 0.000 0.909 34 M CB 2.059 34.635 32.600 -0.040 0.000 1.661 34 M HN 0.483 nan 8.290 nan 0.000 0.452 35 S N 1.093 116.806 115.700 0.023 0.000 2.664 35 S HA 0.743 5.214 4.470 0.000 0.000 0.304 35 S C -1.611 172.902 174.600 -0.145 0.000 1.099 35 S CA -0.530 57.749 58.200 0.131 0.000 1.003 35 S CB 1.526 64.947 63.200 0.369 0.000 1.092 35 S HN 0.605 nan 8.310 nan 0.000 0.525 36 W N 0.925 122.233 121.300 0.013 0.000 2.632 36 W HA 0.689 5.349 4.660 0.000 0.000 0.328 36 W C -1.057 175.465 176.519 0.005 0.000 1.044 36 W CA -0.492 56.884 57.345 0.051 0.000 1.225 36 W CB 1.413 30.931 29.460 0.097 0.000 1.396 36 W HN 0.294 nan 8.180 nan 0.000 0.499 37 V N 3.653 123.809 119.914 0.404 0.000 2.789 37 V HA 0.615 4.735 4.120 0.000 0.000 0.311 37 V C -0.299 176.013 176.094 0.364 0.000 1.073 37 V CA -1.299 61.218 62.300 0.362 0.000 0.921 37 V CB 1.954 34.055 31.823 0.463 0.000 1.009 37 V HN 0.618 nan 8.190 nan 0.000 0.426 38 R N 2.713 123.307 120.500 0.157 0.000 2.919 38 R HA 0.870 5.210 4.340 0.000 0.000 0.260 38 R C -1.047 175.265 176.300 0.021 0.000 1.067 38 R CA -0.951 55.067 56.100 -0.136 0.000 1.003 38 R CB 2.218 32.097 30.300 -0.702 0.000 1.192 38 R HN 0.632 nan 8.270 nan 0.000 0.488 39 Q N 1.319 121.090 119.800 -0.049 0.000 2.406 39 Q HA 0.362 4.702 4.340 0.000 0.000 0.244 39 Q C -2.723 173.283 176.000 0.010 0.000 0.884 39 Q CA -2.006 53.831 55.803 0.056 0.000 0.813 39 Q CB 2.617 31.474 28.738 0.197 0.000 1.368 39 Q HN 0.468 nan 8.270 nan 0.000 0.439 40 P HA 0.161 nan 4.420 nan 0.000 0.272 40 P C -2.573 174.756 177.300 0.048 0.000 1.223 40 P CA -1.038 62.081 63.100 0.032 0.000 0.784 40 P CB 0.050 31.776 31.700 0.045 0.000 0.923 41 P HA -0.047 nan 4.420 nan 0.000 0.258 41 P C 1.000 178.335 177.300 0.059 0.000 1.172 41 P CA 1.693 64.828 63.100 0.058 0.000 0.762 41 P CB -0.305 31.437 31.700 0.069 0.000 0.764 42 G N 2.032 110.866 108.800 0.056 0.000 2.180 42 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 42 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 42 G C 0.221 175.149 174.900 0.047 0.000 0.989 42 G CA 0.344 45.474 45.100 0.051 0.000 0.692 42 G HN 0.529 nan 8.290 nan 0.000 0.526 43 K N -0.510 119.921 120.400 0.051 0.000 2.312 43 K HA 0.821 5.141 4.320 0.000 0.000 0.236 43 K C 0.608 177.239 176.600 0.053 0.000 1.079 43 K CA -0.411 55.905 56.287 0.049 0.000 0.900 43 K CB 1.288 33.818 32.500 0.049 0.000 1.297 43 K HN 0.402 nan 8.250 nan 0.000 0.498 44 A N 0.799 123.651 122.820 0.054 0.000 2.287 44 A HA 0.396 4.716 4.320 0.000 0.000 0.273 44 A C -0.143 177.493 177.584 0.087 0.000 1.091 44 A CA -0.510 51.564 52.037 0.060 0.000 0.817 44 A CB -0.035 18.998 19.000 0.056 0.000 1.069 44 A HN 0.542 nan 8.150 nan 0.000 0.492 45 L N 0.684 121.969 121.223 0.104 0.000 2.426 45 L HA 0.308 4.648 4.340 0.000 0.000 0.271 45 L C 0.645 177.622 176.870 0.179 0.000 1.169 45 L CA 0.239 55.178 54.840 0.166 0.000 0.836 45 L CB 0.503 42.674 42.059 0.187 0.000 1.112 45 L HN 0.844 nan 8.230 nan 0.000 0.465 46 E N 2.579 122.899 120.200 0.201 0.000 2.241 46 E HA 0.127 4.477 4.350 0.000 0.000 0.263 46 E C -1.531 175.229 176.600 0.267 0.000 0.882 46 E CA -0.805 55.715 56.400 0.202 0.000 0.769 46 E CB 1.186 30.962 29.700 0.126 0.000 1.185 46 E HN 0.481 nan 8.360 nan 0.000 0.415 47 W N 6.384 127.769 121.300 0.142 0.000 2.216 47 W HA 0.193 4.853 4.660 0.000 0.000 0.326 47 W C -0.367 176.244 176.519 0.154 0.000 1.319 47 W CA -0.026 57.411 57.345 0.153 0.000 1.213 47 W CB 0.624 30.152 29.460 0.113 0.000 1.171 47 W HN 0.683 nan 8.180 nan 0.000 0.557 48 L N 5.068 125.931 121.223 -0.601 0.000 2.467 48 L HA 0.526 4.866 4.340 0.000 0.000 0.213 48 L C 1.184 177.490 176.870 -0.941 0.000 1.053 48 L CA 0.518 55.073 54.840 -0.475 0.000 0.847 48 L CB -0.390 41.669 42.059 -0.001 0.000 1.075 48 L HN 0.654 nan 8.230 nan 0.000 0.479 49 G N -0.109 107.703 108.800 -1.647 0.000 2.316 49 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 49 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 49 G C -1.965 172.700 174.900 -0.391 0.000 1.399 49 G CA -0.453 43.875 45.100 -1.287 0.000 0.833 49 G HN -0.092 nan 8.290 nan 0.000 0.565 50 F N -1.094 118.829 119.950 -0.046 0.000 2.664 50 F HA 0.919 5.446 4.527 0.000 0.000 0.317 50 F C -1.038 174.766 175.800 0.006 0.000 1.108 50 F CA -2.457 55.630 58.000 0.144 0.000 0.957 50 F CB 1.288 40.540 39.000 0.421 0.000 1.365 50 F HN 0.726 nan 8.300 nan 0.000 0.475 51 I N 0.162 120.968 120.570 0.392 0.000 2.892 51 I HA 0.586 4.756 4.170 0.000 0.000 0.306 51 I C 1.216 177.274 176.117 -0.097 0.000 1.078 51 I CA -0.713 60.700 61.300 0.189 0.000 1.032 51 I CB 2.246 40.344 38.000 0.163 0.000 1.229 51 I HN 1.082 nan 8.210 nan 0.000 0.435 52 G N 4.370 112.999 108.800 -0.285 0.000 2.550 52 G HA2 -0.335 3.625 3.960 0.000 0.000 0.359 52 G HA3 -0.335 3.625 3.960 0.000 0.000 0.359 52 G C 0.364 175.230 174.900 -0.055 0.000 0.811 52 G CA 1.373 46.363 45.100 -0.183 0.000 0.701 52 G HN 0.842 nan 8.290 nan 0.000 0.535 53 Y N -1.463 118.789 120.300 -0.080 0.000 3.491 53 Y HA -0.271 4.279 4.550 0.000 0.000 0.215 53 Y C 1.701 177.579 175.900 -0.036 0.000 1.219 53 Y CA 0.779 58.834 58.100 -0.075 0.000 1.485 53 Y CB -2.863 35.588 38.460 -0.015 0.000 1.450 53 Y HN 0.682 nan 8.280 nan 0.000 0.603 54 T N -2.014 112.573 114.554 0.054 0.000 2.860 54 T HA 0.575 4.925 4.350 0.000 0.000 0.299 54 T C 0.637 175.406 174.700 0.115 0.000 1.045 54 T CA -0.150 62.000 62.100 0.083 0.000 1.071 54 T CB 2.187 71.089 68.868 0.057 0.000 0.985 54 T HN 0.459 nan 8.240 nan 0.000 0.537 55 T N -0.663 113.973 114.554 0.135 0.000 2.932 55 T HA 0.739 5.089 4.350 0.000 0.000 0.289 55 T C -1.106 173.576 174.700 -0.030 0.000 1.039 55 T CA -0.991 61.153 62.100 0.073 0.000 1.024 55 T CB 1.854 70.761 68.868 0.065 0.000 1.090 55 T HN 0.673 nan 8.240 nan 0.000 0.496 56 E N 0.547 120.529 120.200 -0.363 0.000 2.366 56 E HA 0.466 4.816 4.350 0.000 0.000 0.278 56 E C -1.673 174.489 176.600 -0.729 0.000 0.923 56 E CA -0.545 55.624 56.400 -0.384 0.000 0.761 56 E CB 2.356 31.795 29.700 -0.435 0.000 1.231 56 E HN 0.794 nan 8.360 nan 0.000 0.443 57 Y N -0.517 119.755 120.300 -0.047 0.000 2.553 57 Y HA 0.297 4.847 4.550 0.000 0.000 0.347 57 Y C 0.638 176.533 175.900 -0.008 0.000 1.019 57 Y CA -1.041 56.987 58.100 -0.120 0.000 1.032 57 Y CB 1.825 40.239 38.460 -0.075 0.000 1.284 57 Y HN 0.425 nan 8.280 nan 0.000 0.466 58 S N 0.897 116.638 115.700 0.068 0.000 2.572 58 S HA 0.175 4.645 4.470 0.000 0.000 0.279 58 S C -2.210 172.452 174.600 0.104 0.000 1.341 58 S CA -0.910 57.405 58.200 0.192 0.000 1.043 58 S CB 1.247 64.534 63.200 0.145 0.000 0.887 58 S HN 0.473 nan 8.310 nan 0.000 0.516 59 P HA -0.090 nan 4.420 nan 0.000 0.221 59 P C 1.606 178.898 177.300 -0.014 0.000 1.145 59 P CA 1.320 64.443 63.100 0.039 0.000 0.795 59 P CB -0.144 31.581 31.700 0.043 0.000 0.775 60 S N -1.282 114.406 115.700 -0.020 0.000 2.447 60 S HA -0.082 4.388 4.470 0.000 0.000 0.233 60 S C 1.547 176.028 174.600 -0.199 0.000 1.006 60 S CA 1.380 59.533 58.200 -0.078 0.000 0.957 60 S CB -1.206 61.964 63.200 -0.050 0.000 0.773 60 S HN 0.183 nan 8.310 nan 0.000 0.507 61 V N -3.061 116.709 119.914 -0.241 0.000 3.382 61 V HA 0.447 4.567 4.120 0.000 0.000 0.296 61 V C 0.328 176.224 176.094 -0.330 0.000 1.529 61 V CA -0.561 61.452 62.300 -0.478 0.000 1.048 61 V CB -0.704 30.597 31.823 -0.870 0.000 0.878 61 V HN 0.297 nan 8.190 nan 0.000 0.442 62 K N 1.710 122.005 120.400 -0.174 0.000 2.511 62 K HA 0.350 4.670 4.320 0.000 0.000 0.280 62 K C 1.328 177.806 176.600 -0.203 0.000 1.008 62 K CA 1.485 57.659 56.287 -0.188 0.000 1.050 62 K CB 0.065 32.546 32.500 -0.031 0.000 0.889 62 K HN 0.977 nan 8.250 nan 0.000 0.484 63 G N 3.510 112.153 108.800 -0.263 0.000 2.217 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 63 G C 0.885 175.707 174.900 -0.130 0.000 0.990 63 G CA 0.495 45.496 45.100 -0.165 0.000 0.627 63 G HN 0.709 nan 8.290 nan 0.000 0.522 64 R N -1.575 118.841 120.500 -0.139 0.000 2.383 64 R HA 0.470 4.810 4.340 0.000 0.000 0.205 64 R C -0.124 176.308 176.300 0.221 0.000 0.875 64 R CA -0.004 56.088 56.100 -0.012 0.000 1.039 64 R CB 0.368 30.620 30.300 -0.080 0.000 1.267 64 R HN 0.154 nan 8.270 nan 0.000 0.635 65 F N 0.417 120.233 119.950 -0.222 0.000 2.480 65 F HA 0.475 5.002 4.527 0.000 0.000 0.329 65 F C -0.191 175.427 175.800 -0.302 0.000 1.091 65 F CA -0.892 56.989 58.000 -0.199 0.000 0.972 65 F CB 2.192 41.126 39.000 -0.111 0.000 1.150 65 F HN -0.263 nan 8.300 nan 0.000 0.467 66 T N 4.458 119.035 114.554 0.038 0.000 2.881 66 T HA 0.642 4.992 4.350 0.000 0.000 0.290 66 T C -0.365 174.479 174.700 0.239 0.000 1.000 66 T CA -0.427 61.732 62.100 0.099 0.000 0.978 66 T CB 1.439 70.326 68.868 0.032 0.000 0.997 66 T HN 0.246 nan 8.240 nan 0.000 0.443 67 I N 3.036 123.873 120.570 0.445 0.000 2.412 67 I HA 0.614 4.784 4.170 0.000 0.000 0.296 67 I C 0.423 176.730 176.117 0.317 0.000 0.987 67 I CA -0.462 61.064 61.300 0.376 0.000 1.180 67 I CB 1.731 39.971 38.000 0.399 0.000 1.340 67 I HN 0.740 nan 8.210 nan 0.000 0.455 68 S N 6.091 121.992 115.700 0.334 0.000 2.685 68 S HA 0.840 5.310 4.470 0.000 0.000 0.282 68 S C -0.904 173.906 174.600 0.350 0.000 1.159 68 S CA -1.030 57.339 58.200 0.282 0.000 0.833 68 S CB 2.591 65.918 63.200 0.212 0.000 1.151 68 S HN 0.775 nan 8.310 nan 0.000 0.485 69 R N 0.016 120.675 120.500 0.265 0.000 2.668 69 R HA 0.583 4.923 4.340 0.000 0.000 0.272 69 R C -2.238 174.186 176.300 0.207 0.000 1.019 69 R CA -0.673 55.592 56.100 0.276 0.000 0.894 69 R CB 1.456 31.895 30.300 0.232 0.000 1.228 69 R HN 0.602 nan 8.270 nan 0.000 0.460 70 D N 1.698 122.221 120.400 0.204 0.000 2.454 70 D HA 0.199 4.839 4.640 0.000 0.000 0.225 70 D C -0.447 175.882 176.300 0.048 0.000 1.081 70 D CA -0.482 53.584 54.000 0.110 0.000 0.864 70 D CB 0.988 41.862 40.800 0.123 0.000 1.040 70 D HN 0.688 nan 8.370 nan 0.000 0.517 71 N N 0.985 119.721 118.700 0.061 0.000 2.494 71 N HA -0.057 4.683 4.740 0.000 0.000 0.182 71 N C 1.377 176.914 175.510 0.045 0.000 1.076 71 N CA 0.230 53.357 53.050 0.127 0.000 0.908 71 N CB 0.434 38.957 38.487 0.059 0.000 0.967 71 N HN 0.161 nan 8.380 nan 0.000 0.449 72 S N 0.540 116.237 115.700 -0.006 0.000 2.406 72 S HA -0.003 4.467 4.470 0.000 0.000 0.224 72 S C 1.502 176.056 174.600 -0.077 0.000 1.030 72 S CA 0.812 58.998 58.200 -0.022 0.000 0.958 72 S CB 0.117 63.309 63.200 -0.012 0.000 0.811 72 S HN 0.377 nan 8.310 nan 0.000 0.489 73 Q N 0.303 120.029 119.800 -0.123 0.000 2.247 73 Q HA 0.320 4.660 4.340 0.000 0.000 0.211 73 Q C -0.333 175.445 176.000 -0.369 0.000 0.861 73 Q CA -0.075 55.616 55.803 -0.186 0.000 0.949 73 Q CB 0.628 29.287 28.738 -0.131 0.000 1.115 73 Q HN 0.282 nan 8.270 nan 0.000 0.507 74 S N 0.731 116.091 115.700 -0.567 0.000 3.783 74 S HA -0.146 4.324 4.470 0.000 0.000 0.360 74 S C -0.194 173.617 174.600 -1.315 0.000 1.006 74 S CA 0.413 57.784 58.200 -1.382 0.000 1.115 74 S CB -1.620 60.988 63.200 -0.987 0.000 0.893 74 S HN 0.375 nan 8.310 nan 0.000 0.475 75 I N 0.886 120.969 120.570 -0.812 0.000 2.474 75 I HA 0.622 4.792 4.170 0.000 0.000 0.294 75 I C -0.092 175.792 176.117 -0.389 0.000 1.005 75 I CA -0.920 60.047 61.300 -0.555 0.000 1.113 75 I CB 1.643 39.355 38.000 -0.481 0.000 1.289 75 I HN 0.214 nan 8.210 nan 0.000 0.436 76 L N 6.830 127.894 121.223 -0.264 0.000 2.325 76 L HA 0.567 4.907 4.340 0.000 0.000 0.278 76 L C -1.496 175.333 176.870 -0.069 0.000 1.023 76 L CA -0.005 54.837 54.840 0.003 0.000 0.811 76 L CB 1.025 43.138 42.059 0.090 0.000 1.249 76 L HN 0.317 nan 8.230 nan 0.000 0.431 77 Y N 4.380 124.942 120.300 0.437 0.000 2.562 77 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 77 Y C -0.893 175.194 175.900 0.312 0.000 1.025 77 Y CA -0.853 57.462 58.100 0.358 0.000 1.082 77 Y CB 2.012 40.559 38.460 0.146 0.000 1.264 77 Y HN 0.522 nan 8.280 nan 0.000 0.478 78 L N 2.697 123.926 121.223 0.010 0.000 2.457 78 L HA 0.490 4.830 4.340 0.000 0.000 0.266 78 L C -1.279 175.331 176.870 -0.434 0.000 0.979 78 L CA -0.628 53.904 54.840 -0.513 0.000 0.857 78 L CB 1.562 42.626 42.059 -1.659 0.000 1.213 78 L HN 0.659 nan 8.230 nan 0.000 0.418 79 Q N 4.940 124.570 119.800 -0.283 0.000 2.303 79 Q HA 0.655 4.995 4.340 0.000 0.000 0.257 79 Q C -1.382 174.363 176.000 -0.425 0.000 0.941 79 Q CA 0.158 55.788 55.803 -0.288 0.000 0.931 79 Q CB 1.151 29.798 28.738 -0.151 0.000 1.215 79 Q HN 0.712 nan 8.270 nan 0.000 0.437 80 M N 3.654 122.922 119.600 -0.554 0.000 2.364 80 M HA 0.481 4.961 4.480 0.000 0.000 0.334 80 M C -0.717 175.444 176.300 -0.232 0.000 1.107 80 M CA -0.615 54.266 55.300 -0.698 0.000 0.988 80 M CB 1.707 33.637 32.600 -1.116 0.000 1.673 80 M HN 0.492 nan 8.290 nan 0.000 0.441 81 N N 5.212 123.918 118.700 0.012 0.000 2.746 81 N HA 0.577 5.317 4.740 0.000 0.000 0.250 81 N C -1.608 173.954 175.510 0.086 0.000 1.146 81 N CA -0.097 52.969 53.050 0.026 0.000 0.828 81 N CB 1.554 40.050 38.487 0.014 0.000 1.158 81 N HN 0.578 nan 8.380 nan 0.000 0.519 82 L N 0.926 122.189 121.223 0.067 0.000 2.466 82 L HA 0.585 4.925 4.340 0.000 0.000 0.258 82 L C -0.523 176.391 176.870 0.075 0.000 0.973 82 L CA -0.799 54.096 54.840 0.092 0.000 0.826 82 L CB 2.308 44.398 42.059 0.051 0.000 1.372 82 L HN 0.084 nan 8.230 nan 0.000 0.409 83 R N 0.428 120.983 120.500 0.091 0.000 2.855 83 R HA 0.600 4.940 4.340 0.000 0.000 0.266 83 R C 0.483 176.835 176.300 0.086 0.000 1.034 83 R CA -0.289 55.853 56.100 0.071 0.000 0.944 83 R CB 1.346 31.678 30.300 0.053 0.000 1.219 83 R HN 0.723 nan 8.270 nan 0.000 0.474 84 A N 0.892 123.757 122.820 0.074 0.000 1.948 84 A HA -0.247 4.073 4.320 0.000 0.000 0.220 84 A C 1.568 179.208 177.584 0.093 0.000 1.177 84 A CA 2.288 54.376 52.037 0.084 0.000 0.636 84 A CB -0.592 18.449 19.000 0.069 0.000 0.815 84 A HN 0.793 nan 8.150 nan 0.000 0.449 85 E N -0.389 119.859 120.200 0.080 0.000 2.401 85 E HA -0.176 4.174 4.350 0.000 0.000 0.199 85 E C 0.505 177.173 176.600 0.113 0.000 1.023 85 E CA 1.228 57.675 56.400 0.079 0.000 0.859 85 E CB -0.251 29.481 29.700 0.054 0.000 0.780 85 E HN 0.511 nan 8.360 nan 0.000 0.523 86 D N 0.765 121.257 120.400 0.153 0.000 2.349 86 D HA 0.031 4.671 4.640 0.000 0.000 0.215 86 D C -0.107 176.359 176.300 0.277 0.000 1.016 86 D CA 0.260 54.413 54.000 0.256 0.000 0.870 86 D CB 0.215 41.193 40.800 0.297 0.000 0.917 86 D HN 0.028 nan 8.370 nan 0.000 0.524 87 S N 0.693 116.505 115.700 0.186 0.000 2.498 87 S HA 0.459 4.929 4.470 0.000 0.000 0.281 87 S C 0.285 174.975 174.600 0.150 0.000 1.265 87 S CA -0.250 58.055 58.200 0.175 0.000 1.071 87 S CB 0.935 64.218 63.200 0.138 0.000 0.894 87 S HN 0.344 nan 8.310 nan 0.000 0.491 88 A N 3.285 126.211 122.820 0.178 0.000 2.490 88 A HA 0.619 4.939 4.320 0.000 0.000 0.292 88 A C -0.604 177.002 177.584 0.036 0.000 1.047 88 A CA -0.919 51.137 52.037 0.032 0.000 0.632 88 A CB 0.554 19.456 19.000 -0.163 0.000 1.323 88 A HN 0.478 nan 8.150 nan 0.000 0.448 89 T N 1.489 115.990 114.554 -0.088 0.000 2.771 89 T HA 0.558 4.908 4.350 0.000 0.000 0.291 89 T C -1.230 173.301 174.700 -0.283 0.000 0.954 89 T CA 0.649 62.663 62.100 -0.143 0.000 1.045 89 T CB -0.210 68.505 68.868 -0.253 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.561 122.763 120.300 -0.162 0.000 2.330 90 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 90 Y C -0.323 175.607 175.900 0.050 0.000 1.036 90 Y CA -1.010 57.102 58.100 0.020 0.000 1.125 90 Y CB 0.812 39.304 38.460 0.054 0.000 1.194 90 Y HN 0.564 nan 8.280 nan 0.000 0.469 91 Y N 1.558 122.153 120.300 0.490 0.000 2.429 91 Y HA 0.555 5.105 4.550 0.000 0.000 0.342 91 Y C 0.075 176.128 175.900 0.255 0.000 1.004 91 Y CA -1.469 56.876 58.100 0.408 0.000 1.075 91 Y CB 1.323 40.069 38.460 0.478 0.000 1.214 91 Y HN 0.689 nan 8.280 nan 0.000 0.455 92 c N 0.655 119.298 118.600 0.071 0.000 2.366 92 c HA 1.011 5.581 4.570 0.000 0.000 0.345 92 c C -0.044 173.868 174.090 -0.298 0.000 1.209 92 c CA -0.849 55.167 56.329 -0.521 0.000 2.050 92 c CB 0.222 42.174 42.510 -0.930 0.000 2.359 92 c HN 1.005 nan 8.230 nan 0.000 0.527 93 A N 2.612 125.167 122.820 -0.442 0.000 2.455 93 A HA 0.758 5.078 4.320 0.000 0.000 0.300 93 A C -0.450 176.916 177.584 -0.364 0.000 1.040 93 A CA -0.618 51.080 52.037 -0.565 0.000 0.697 93 A CB 0.933 19.212 19.000 -1.202 0.000 1.265 93 A HN 1.009 nan 8.150 nan 0.000 0.407 94 R N 1.454 121.769 120.500 -0.308 0.000 2.442 94 R HA 0.233 4.573 4.340 0.000 0.000 0.291 94 R C -0.695 175.484 176.300 -0.201 0.000 1.069 94 R CA 0.089 56.023 56.100 -0.278 0.000 1.022 94 R CB 0.445 30.439 30.300 -0.509 0.000 0.976 94 R HN 0.877 nan 8.270 nan 0.000 0.443 95 D N 0.676 121.044 120.400 -0.054 0.000 2.535 95 D HA 0.069 4.709 4.640 0.000 0.000 0.240 95 D C -0.570 175.762 176.300 0.054 0.000 1.200 95 D CA -0.479 53.519 54.000 -0.004 0.000 1.088 95 D CB 0.474 41.306 40.800 0.053 0.000 1.197 95 D HN 0.564 nan 8.370 nan 0.000 0.620 96 H N 0.269 119.166 119.070 -0.289 0.000 3.038 96 H HA -0.040 4.516 4.556 0.000 0.000 0.338 96 H C -0.011 175.071 175.328 -0.409 0.000 1.041 96 H CA 0.732 56.470 56.048 -0.518 0.000 1.394 96 H CB 0.767 29.821 29.762 -1.181 0.000 1.357 96 H HN 0.345 nan 8.280 nan 0.000 0.600 97 D N 2.150 122.084 120.400 -0.776 0.000 2.503 97 D HA 0.122 4.762 4.640 0.000 0.000 0.218 97 D C 1.335 177.184 176.300 -0.752 0.000 1.183 97 D CA 0.456 54.007 54.000 -0.749 0.000 0.827 97 D CB 0.510 40.853 40.800 -0.762 0.000 1.034 97 D HN 0.859 nan 8.370 nan 0.000 0.510 98 G N 0.091 108.037 108.800 -1.423 0.000 2.234 98 G HA2 -0.351 3.609 3.960 0.000 0.000 0.235 98 G HA3 -0.351 3.609 3.960 0.000 0.000 0.235 98 G C 0.542 174.811 174.900 -1.051 0.000 0.997 98 G CA 0.404 44.795 45.100 -1.182 0.000 0.623 98 G HN 0.382 nan 8.290 nan 0.000 0.514 99 Y N -1.821 118.193 120.300 -0.477 0.000 2.701 99 Y HA 0.538 5.088 4.550 0.000 0.000 0.275 99 Y C 0.850 176.700 175.900 -0.083 0.000 1.133 99 Y CA 0.073 58.063 58.100 -0.183 0.000 1.241 99 Y CB 0.630 38.997 38.460 -0.155 0.000 1.389 99 Y HN 0.403 nan 8.280 nan 0.000 0.486 100 Y N -2.866 117.386 120.300 -0.080 0.000 2.559 100 Y HA -0.070 4.480 4.550 0.000 0.000 0.227 100 Y C -1.518 174.382 175.900 -0.001 0.000 1.746 100 Y CA -1.503 56.611 58.100 0.025 0.000 1.422 100 Y CB -1.282 37.123 38.460 -0.092 0.000 2.032 100 Y HN 0.053 nan 8.280 nan 0.000 0.284 101 W N 1.189 122.546 121.300 0.095 0.000 2.844 101 W HA 0.710 5.370 4.660 0.000 0.000 0.340 101 W C 0.517 177.093 176.519 0.095 0.000 1.093 101 W CA -0.576 56.794 57.345 0.042 0.000 1.212 101 W CB 1.687 31.101 29.460 -0.076 0.000 1.422 101 W HN 0.788 nan 8.180 nan 0.000 0.515 102 G N 1.094 110.109 108.800 0.358 0.000 2.621 102 G HA2 0.233 4.193 3.960 0.000 0.000 0.271 102 G HA3 0.233 4.193 3.960 0.000 0.000 0.271 102 G C 0.657 175.795 174.900 0.397 0.000 1.236 102 G CA -0.321 44.959 45.100 0.299 0.000 0.958 102 G HN 0.510 nan 8.290 nan 0.000 0.512 103 Q N -0.331 119.642 119.800 0.288 0.000 2.435 103 Q HA 0.221 4.561 4.340 0.000 0.000 0.207 103 Q C 0.872 177.060 176.000 0.313 0.000 0.956 103 Q CA 1.050 57.018 55.803 0.275 0.000 0.917 103 Q CB -0.430 28.399 28.738 0.153 0.000 0.997 103 Q HN 1.848 nan 8.270 nan 0.000 0.497 104 G N 0.312 109.268 108.800 0.259 0.000 2.721 104 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 104 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 104 G C -1.070 173.809 174.900 -0.034 0.000 1.236 104 G CA -0.091 44.964 45.100 -0.074 0.000 0.786 104 G HN 0.356 nan 8.290 nan 0.000 0.616 105 T N 0.797 115.339 114.554 -0.020 0.000 2.848 105 T HA 0.580 4.930 4.350 0.000 0.000 0.285 105 T C -0.226 174.490 174.700 0.027 0.000 0.995 105 T CA -0.466 61.645 62.100 0.018 0.000 0.970 105 T CB 1.169 70.069 68.868 0.053 0.000 0.976 105 T HN 1.361 nan 8.240 nan 0.000 0.441 106 L N 6.530 127.754 121.223 0.001 0.000 2.290 106 L HA 0.670 5.010 4.340 0.000 0.000 0.284 106 L C -0.829 176.055 176.870 0.024 0.000 1.078 106 L CA -0.042 54.810 54.840 0.020 0.000 0.815 106 L CB 0.936 42.982 42.059 -0.021 0.000 1.162 106 L HN 0.451 nan 8.230 nan 0.000 0.435 107 V N 4.260 124.231 119.914 0.094 0.000 2.417 107 V HA 0.529 4.649 4.120 0.000 0.000 0.291 107 V C -0.041 176.097 176.094 0.072 0.000 1.024 107 V CA -0.469 61.859 62.300 0.046 0.000 0.861 107 V CB 1.747 33.579 31.823 0.015 0.000 0.985 107 V HN 0.840 nan 8.190 nan 0.000 0.436 108 T N 4.265 118.838 114.554 0.032 0.000 2.809 108 T HA 0.465 4.815 4.350 0.000 0.000 0.284 108 T C -0.428 174.327 174.700 0.091 0.000 0.992 108 T CA -0.352 61.785 62.100 0.062 0.000 0.957 108 T CB 1.491 70.355 68.868 -0.007 0.000 0.942 108 T HN 0.319 nan 8.240 nan 0.000 0.439 109 V N 3.564 123.550 119.914 0.120 0.000 2.333 109 V HA 0.750 4.870 4.120 0.000 0.000 0.274 109 V C 0.184 176.366 176.094 0.146 0.000 1.028 109 V CA -0.259 62.108 62.300 0.112 0.000 0.851 109 V CB 0.843 32.725 31.823 0.098 0.000 1.000 109 V HN 0.937 nan 8.190 nan 0.000 0.456 110 S N 3.634 119.429 115.700 0.159 0.000 2.587 110 S HA 0.705 5.175 4.470 0.000 0.000 0.269 110 S C 0.347 175.015 174.600 0.114 0.000 1.154 110 S CA 0.272 58.570 58.200 0.164 0.000 0.824 110 S CB 1.970 65.361 63.200 0.318 0.000 1.118 110 S HN 0.871 nan 8.310 nan 0.000 0.462 111 A N 1.183 124.032 122.820 0.048 0.000 2.348 111 A HA 0.749 5.069 4.320 0.000 0.000 0.224 111 A C 1.057 178.633 177.584 -0.014 0.000 1.227 111 A CA 0.609 52.658 52.037 0.020 0.000 0.885 111 A CB -0.717 18.282 19.000 -0.002 0.000 0.933 111 A HN 1.377 nan 8.150 nan 0.000 0.506 112 A N 0.550 123.322 122.820 -0.080 0.000 2.406 112 A HA 0.455 4.775 4.320 0.000 0.000 0.243 112 A C 0.318 177.887 177.584 -0.024 0.000 1.082 112 A CA 0.023 51.922 52.037 -0.230 0.000 0.786 112 A CB 0.141 18.649 19.000 -0.820 0.000 1.029 112 A HN 0.472 nan 8.150 nan 0.000 0.495 113 K N 0.136 120.527 120.400 -0.015 0.000 2.087 113 K HA 0.425 4.745 4.320 0.000 0.000 0.255 113 K C -0.359 176.397 176.600 0.260 0.000 0.988 113 K CA -0.358 55.995 56.287 0.110 0.000 0.915 113 K CB 1.015 33.550 32.500 0.058 0.000 1.043 113 K HN 0.638 nan 8.250 nan 0.000 0.457 114 T N 2.006 116.709 114.554 0.248 0.000 2.834 114 T HA 0.107 4.457 4.350 0.000 0.000 0.298 114 T C -0.352 174.504 174.700 0.261 0.000 0.966 114 T CA 0.113 62.389 62.100 0.293 0.000 1.141 114 T CB 0.305 69.281 68.868 0.179 0.000 0.905 114 T HN 0.401 nan 8.240 nan 0.000 0.535 115 T N 6.944 121.698 114.554 0.334 0.000 2.840 115 T HA 0.446 4.796 4.350 0.000 0.000 0.287 115 T C -2.494 172.341 174.700 0.225 0.000 0.991 115 T CA -1.321 60.918 62.100 0.232 0.000 0.964 115 T CB 1.786 70.767 68.868 0.188 0.000 0.954 115 T HN 0.329 nan 8.240 nan 0.000 0.438 116 P HA 0.310 nan 4.420 nan 0.000 0.274 116 P C -2.720 174.575 177.300 -0.008 0.000 1.231 116 P CA -1.678 61.480 63.100 0.096 0.000 0.790 116 P CB -0.010 31.752 31.700 0.104 0.000 0.951 117 P HA 0.162 nan 4.420 nan 0.000 0.279 117 P C -0.509 176.718 177.300 -0.122 0.000 1.252 117 P CA -0.221 62.828 63.100 -0.084 0.000 0.811 117 P CB 0.732 32.300 31.700 -0.219 0.000 1.035 118 S N 0.187 115.782 115.700 -0.176 0.000 2.489 118 S HA 0.424 4.894 4.470 0.000 0.000 0.291 118 S C -0.223 174.035 174.600 -0.569 0.000 1.151 118 S CA -0.573 57.405 58.200 -0.371 0.000 1.082 118 S CB 0.774 63.722 63.200 -0.420 0.000 1.019 118 S HN 0.205 nan 8.310 nan 0.000 0.492 119 V N 4.439 124.014 119.914 -0.564 0.000 2.409 119 V HA 0.464 4.584 4.120 0.000 0.000 0.291 119 V C -1.491 174.368 176.094 -0.393 0.000 1.020 119 V CA -0.649 61.404 62.300 -0.410 0.000 0.848 119 V CB 0.729 32.422 31.823 -0.218 0.000 0.990 119 V HN 0.783 nan 8.190 nan 0.000 0.430 120 Y N 5.808 126.122 120.300 0.024 0.000 2.446 120 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 120 Y C -2.218 173.712 175.900 0.050 0.000 0.984 120 Y CA -3.284 54.837 58.100 0.036 0.000 1.058 120 Y CB 1.908 40.392 38.460 0.041 0.000 1.220 120 Y HN 0.403 nan 8.280 nan 0.000 0.455 121 P HA 0.264 nan 4.420 nan 0.000 0.278 121 P C -0.967 176.429 177.300 0.160 0.000 1.238 121 P CA -0.172 63.033 63.100 0.175 0.000 0.794 121 P CB 1.539 33.334 31.700 0.159 0.000 0.955 122 L N 2.102 123.412 121.223 0.144 0.000 2.366 122 L HA 0.581 4.921 4.340 0.000 0.000 0.266 122 L C 0.268 177.160 176.870 0.037 0.000 1.010 122 L CA -0.633 54.265 54.840 0.096 0.000 0.879 122 L CB 1.288 43.410 42.059 0.104 0.000 1.228 122 L HN 0.392 nan 8.230 nan 0.000 0.439 123 A N 4.049 126.898 122.820 0.048 0.000 2.340 123 A HA 0.916 5.236 4.320 0.000 0.000 0.331 123 A C -2.424 175.190 177.584 0.050 0.000 1.140 123 A CA -1.389 50.670 52.037 0.037 0.000 0.801 123 A CB 0.624 19.722 19.000 0.163 0.000 1.234 123 A HN 0.445 nan 8.150 nan 0.000 0.469 124 P HA 0.324 nan 4.420 nan 0.000 0.268 124 P C 0.740 178.093 177.300 0.088 0.000 1.205 124 P CA 0.258 63.395 63.100 0.062 0.000 0.771 124 P CB 0.756 32.506 31.700 0.083 0.000 0.858 125 G N 0.533 109.369 108.800 0.059 0.000 2.624 125 G HA2 0.114 4.074 3.960 0.000 0.000 0.217 125 G HA3 0.114 4.074 3.960 0.000 0.000 0.217 125 G C -0.188 174.747 174.900 0.058 0.000 1.506 125 G CA -0.508 44.624 45.100 0.054 0.000 1.072 125 G HN 0.452 nan 8.290 nan 0.000 0.568 126 S N 0.832 116.557 115.700 0.043 0.000 3.983 126 S HA 0.562 5.032 4.470 0.000 0.000 0.194 126 S C 0.500 175.121 174.600 0.035 0.000 1.464 126 S CA -0.085 58.139 58.200 0.039 0.000 1.021 126 S CB -0.231 62.986 63.200 0.029 0.000 1.424 126 S HN 0.816 nan 8.310 nan 0.000 0.473 127 A N 1.591 124.436 122.820 0.041 0.000 2.889 127 A HA 0.949 5.269 4.320 0.000 0.000 0.235 127 A C 1.408 179.015 177.584 0.038 0.000 1.307 127 A CA -0.092 51.966 52.037 0.034 0.000 0.917 127 A CB -0.527 18.492 19.000 0.031 0.000 1.546 127 A HN 0.495 nan 8.150 nan 0.000 0.472 128 A N -1.977 120.863 122.820 0.033 0.000 1.836 128 A HA -0.165 4.155 4.320 0.000 0.000 0.215 128 A C 1.782 179.394 177.584 0.046 0.000 1.214 128 A CA 3.605 55.661 52.037 0.033 0.000 0.636 128 A CB -1.111 17.904 19.000 0.026 0.000 0.847 128 A HN 1.612 nan 8.150 nan 0.000 0.451 129 Q N -3.126 116.705 119.800 0.053 0.000 2.306 129 Q HA -0.298 4.042 4.340 0.000 0.000 0.179 129 Q C 0.751 176.792 176.000 0.068 0.000 2.892 129 Q CA 2.232 58.082 55.803 0.078 0.000 0.250 129 Q CB -2.035 26.770 28.738 0.113 0.000 0.245 129 Q HN 0.725 nan 8.270 nan 0.000 0.415 130 T N 1.497 116.083 114.554 0.054 0.000 4.647 130 T HA 0.178 4.528 4.350 0.000 0.000 0.224 130 T C -0.180 174.539 174.700 0.032 0.000 0.928 130 T CA 0.448 62.573 62.100 0.042 0.000 0.969 130 T CB -0.527 68.360 68.868 0.033 0.000 1.425 130 T HN 0.416 nan 8.240 nan 0.000 1.045 131 N N 1.406 120.126 118.700 0.033 0.000 2.416 131 N HA 0.150 4.890 4.740 0.000 0.000 0.267 131 N C 0.776 176.299 175.510 0.022 0.000 1.294 131 N CA 0.263 53.328 53.050 0.024 0.000 0.891 131 N CB 0.788 39.287 38.487 0.021 0.000 1.238 131 N HN 0.519 nan 8.380 nan 0.000 0.508 132 S N -0.763 114.953 115.700 0.026 0.000 1.811 132 S HA -0.261 4.209 4.470 0.000 0.000 0.234 132 S C 0.125 174.741 174.600 0.027 0.000 0.947 132 S CA 1.216 59.430 58.200 0.024 0.000 1.485 132 S CB -0.659 62.551 63.200 0.016 0.000 1.892 132 S HN 0.338 nan 8.310 nan 0.000 0.542 133 M N 0.965 120.579 119.600 0.023 0.000 2.716 133 M HA 0.836 5.316 4.480 0.000 0.000 0.307 133 M C -0.879 175.432 176.300 0.020 0.000 1.223 133 M CA -0.521 54.789 55.300 0.016 0.000 0.871 133 M CB 2.016 34.616 32.600 -0.000 0.000 1.739 133 M HN 0.453 nan 8.290 nan 0.000 0.475 134 V N 0.575 120.488 119.914 -0.001 0.000 2.851 134 V HA 0.734 4.854 4.120 0.000 0.000 0.307 134 V C -1.422 174.604 176.094 -0.114 0.000 1.129 134 V CA -0.217 62.070 62.300 -0.022 0.000 0.932 134 V CB 2.614 34.468 31.823 0.052 0.000 1.024 134 V HN 0.857 nan 8.190 nan 0.000 0.426 135 T N 7.632 122.108 114.554 -0.130 0.000 2.797 135 T HA 0.695 5.045 4.350 0.000 0.000 0.279 135 T C -0.435 174.118 174.700 -0.245 0.000 0.991 135 T CA -0.206 61.790 62.100 -0.173 0.000 0.979 135 T CB 1.051 69.870 68.868 -0.082 0.000 0.943 135 T HN 0.540 nan 8.240 nan 0.000 0.444 136 L N 1.512 122.524 121.223 -0.352 0.000 2.235 136 L HA 0.995 5.335 4.340 0.000 0.000 0.260 136 L C 0.614 177.348 176.870 -0.227 0.000 1.025 136 L CA -1.041 53.582 54.840 -0.362 0.000 0.836 136 L CB 2.074 43.786 42.059 -0.578 0.000 1.395 136 L HN 0.822 nan 8.230 nan 0.000 0.443 137 G N -1.048 107.751 108.800 -0.001 0.000 2.495 137 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 137 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 137 G C -2.346 172.836 174.900 0.470 0.000 1.397 137 G CA -0.324 44.942 45.100 0.277 0.000 0.790 137 G HN 0.572 nan 8.290 nan 0.000 0.486 138 c N -0.378 118.490 118.600 0.447 0.000 2.535 138 c HA 0.692 5.262 4.570 0.000 0.000 0.319 138 c C -0.636 173.561 174.090 0.179 0.000 1.171 138 c CA -0.599 55.864 56.329 0.224 0.000 1.394 138 c CB 0.867 43.377 42.510 0.000 0.000 1.990 138 c HN 0.810 nan 8.230 nan 0.000 0.466 139 L N 4.654 125.969 121.223 0.153 0.000 2.272 139 L HA 0.731 5.071 4.340 0.000 0.000 0.289 139 L C -0.631 176.276 176.870 0.062 0.000 1.032 139 L CA 0.164 55.096 54.840 0.153 0.000 0.810 139 L CB 1.268 43.465 42.059 0.230 0.000 1.205 139 L HN 0.499 nan 8.230 nan 0.000 0.422 140 V N 5.912 125.867 119.914 0.068 0.000 2.284 140 V HA 0.429 4.549 4.120 0.000 0.000 0.274 140 V C -0.030 176.152 176.094 0.147 0.000 1.023 140 V CA -0.677 61.629 62.300 0.011 0.000 0.808 140 V CB 0.785 32.588 31.823 -0.034 0.000 1.035 140 V HN 0.760 nan 8.190 nan 0.000 0.445 141 K N 3.023 123.465 120.400 0.071 0.000 2.207 141 K HA 0.645 4.965 4.320 0.000 0.000 0.255 141 K C 0.763 177.437 176.600 0.123 0.000 0.941 141 K CA 0.173 56.537 56.287 0.128 0.000 0.825 141 K CB 1.640 34.226 32.500 0.144 0.000 1.119 141 K HN 0.872 nan 8.250 nan 0.000 0.430 142 G N 3.287 112.145 108.800 0.095 0.000 2.298 142 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 142 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 142 G C -0.778 174.176 174.900 0.089 0.000 1.075 142 G CA 0.933 46.065 45.100 0.053 0.000 0.960 142 G HN 0.657 nan 8.290 nan 0.000 0.502 143 Y N -2.165 118.157 120.300 0.035 0.000 2.587 143 Y HA 0.890 5.440 4.550 0.000 0.000 0.337 143 Y C -0.501 175.542 175.900 0.239 0.000 1.065 143 Y CA -3.171 54.915 58.100 -0.023 0.000 1.126 143 Y CB 1.557 39.787 38.460 -0.384 0.000 1.279 143 Y HN 0.457 nan 8.280 nan 0.000 0.489 144 F N 3.117 123.225 119.950 0.263 0.000 2.654 144 F HA 0.596 5.123 4.527 0.000 0.000 0.314 144 F C -3.048 173.007 175.800 0.426 0.000 1.116 144 F CA -2.001 56.195 58.000 0.326 0.000 1.017 144 F CB 2.304 41.394 39.000 0.151 0.000 1.285 144 F HN 0.460 nan 8.300 nan 0.000 0.448 145 P HA 0.248 nan 4.420 nan 0.000 0.301 145 P C -0.931 176.311 177.300 -0.096 0.000 1.309 145 P CA -0.286 62.277 63.100 -0.896 0.000 0.782 145 P CB 1.214 32.404 31.700 -0.850 0.000 1.282 146 E N 0.242 120.293 120.200 -0.248 0.000 2.392 146 E HA 0.212 4.562 4.350 0.000 0.000 0.256 146 E C -1.775 174.781 176.600 -0.073 0.000 1.145 146 E CA -0.928 55.394 56.400 -0.131 0.000 0.929 146 E CB -0.172 29.320 29.700 -0.347 0.000 0.998 146 E HN 0.435 nan 8.360 nan 0.000 0.442 147 P HA 0.354 nan 4.420 nan 0.000 0.309 147 P C -0.967 176.316 177.300 -0.029 0.000 1.302 147 P CA -0.561 62.520 63.100 -0.031 0.000 0.835 147 P CB 1.350 33.018 31.700 -0.054 0.000 1.324 148 V N -3.904 115.938 119.914 -0.120 0.000 3.007 148 V HA 0.823 4.943 4.120 0.000 0.000 0.311 148 V C -0.399 175.614 176.094 -0.135 0.000 1.120 148 V CA -0.775 61.400 62.300 -0.207 0.000 0.980 148 V CB 1.188 32.698 31.823 -0.522 0.000 1.033 148 V HN 0.777 nan 8.190 nan 0.000 0.429 149 T N -0.053 114.425 114.554 -0.126 0.000 2.856 149 T HA 0.858 5.208 4.350 0.000 0.000 0.283 149 T C -0.717 173.906 174.700 -0.128 0.000 1.008 149 T CA -0.763 61.278 62.100 -0.098 0.000 0.997 149 T CB 1.664 70.486 68.868 -0.076 0.000 0.992 149 T HN 1.008 nan 8.240 nan 0.000 0.454 150 V N 2.841 122.685 119.914 -0.118 0.000 2.638 150 V HA 0.776 4.896 4.120 0.000 0.000 0.306 150 V C 0.237 176.225 176.094 -0.177 0.000 1.052 150 V CA -0.714 61.472 62.300 -0.191 0.000 0.885 150 V CB 1.798 33.518 31.823 -0.171 0.000 0.999 150 V HN 1.342 nan 8.190 nan 0.000 0.424 151 T N -0.151 114.242 114.554 -0.269 0.000 2.864 151 T HA 0.776 5.126 4.350 0.000 0.000 0.289 151 T C -1.532 172.967 174.700 -0.335 0.000 1.082 151 T CA -0.767 61.240 62.100 -0.155 0.000 1.009 151 T CB 2.074 70.903 68.868 -0.064 0.000 1.234 151 T HN 0.454 nan 8.240 nan 0.000 0.526 152 W N 0.418 121.703 121.300 -0.026 0.000 2.683 152 W HA 0.588 5.248 4.660 0.000 0.000 0.329 152 W C 0.310 176.822 176.519 -0.012 0.000 1.037 152 W CA -0.457 56.875 57.345 -0.021 0.000 1.232 152 W CB 0.831 30.271 29.460 -0.033 0.000 1.390 152 W HN 0.984 nan 8.180 nan 0.000 0.465 153 N N 2.647 121.468 118.700 0.203 0.000 2.725 153 N HA -0.251 4.489 4.740 0.000 0.000 0.251 153 N C 0.014 175.569 175.510 0.076 0.000 1.031 153 N CA 0.861 53.989 53.050 0.129 0.000 0.720 153 N CB -0.743 37.829 38.487 0.141 0.000 0.930 153 N HN 0.550 nan 8.380 nan 0.000 0.543 154 S N -1.757 113.965 115.700 0.037 0.000 3.614 154 S HA -0.208 4.262 4.470 0.000 0.000 0.360 154 S C 1.386 176.001 174.600 0.026 0.000 1.023 154 S CA 1.661 59.869 58.200 0.012 0.000 1.114 154 S CB -1.524 61.682 63.200 0.010 0.000 0.907 154 S HN 1.171 nan 8.310 nan 0.000 0.470 155 G N -0.203 108.626 108.800 0.048 0.000 2.241 155 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 155 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 155 G C 1.067 176.002 174.900 0.057 0.000 0.998 155 G CA 1.122 46.253 45.100 0.051 0.000 0.621 155 G HN 1.373 nan 8.290 nan 0.000 0.519 156 S N -0.415 115.322 115.700 0.061 0.000 2.387 156 S HA 0.062 4.532 4.470 0.000 0.000 0.230 156 S C 1.205 175.836 174.600 0.053 0.000 1.035 156 S CA 1.416 59.648 58.200 0.053 0.000 1.014 156 S CB -0.221 63.014 63.200 0.057 0.000 0.836 156 S HN 0.645 nan 8.310 nan 0.000 0.466 157 L N 1.707 122.979 121.223 0.081 0.000 2.283 157 L HA 0.380 4.720 4.340 0.000 0.000 0.281 157 L C 0.559 177.458 176.870 0.050 0.000 1.033 157 L CA -0.477 54.393 54.840 0.050 0.000 0.848 157 L CB 1.690 43.779 42.059 0.050 0.000 1.226 157 L HN 0.146 nan 8.230 nan 0.000 0.429 158 S N -0.156 115.548 115.700 0.007 0.000 2.591 158 S HA 0.092 4.563 4.470 0.000 0.000 0.235 158 S C 0.794 175.359 174.600 -0.058 0.000 1.074 158 S CA -0.152 58.045 58.200 -0.004 0.000 0.925 158 S CB 0.528 63.727 63.200 -0.002 0.000 0.818 158 S HN 0.566 nan 8.310 nan 0.000 0.535 159 S N 0.798 116.458 115.700 -0.067 0.000 2.564 159 S HA 0.474 4.944 4.470 0.000 0.000 0.278 159 S C 1.096 175.604 174.600 -0.153 0.000 1.333 159 S CA 0.287 58.429 58.200 -0.098 0.000 1.048 159 S CB 0.853 64.013 63.200 -0.067 0.000 0.900 159 S HN 0.761 nan 8.310 nan 0.000 0.505 160 G N 1.123 109.796 108.800 -0.211 0.000 2.147 160 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 160 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 160 G C -0.151 174.507 174.900 -0.403 0.000 1.005 160 G CA -0.029 44.906 45.100 -0.275 0.000 0.713 160 G HN 0.685 nan 8.290 nan 0.000 0.515 161 V N 2.000 121.655 119.914 -0.431 0.000 2.459 161 V HA 0.629 4.749 4.120 0.000 0.000 0.295 161 V C -0.244 175.551 176.094 -0.499 0.000 1.029 161 V CA -0.976 61.088 62.300 -0.393 0.000 0.874 161 V CB 1.742 33.467 31.823 -0.163 0.000 0.985 161 V HN 0.363 nan 8.190 nan 0.000 0.438 162 H N 2.173 121.150 119.070 -0.155 0.000 2.658 162 H HA 0.464 5.020 4.556 0.000 0.000 0.337 162 H C -0.610 174.500 175.328 -0.363 0.000 1.009 162 H CA -0.425 55.434 56.048 -0.315 0.000 1.231 162 H CB 2.150 31.619 29.762 -0.489 0.000 1.508 162 H HN 0.512 nan 8.280 nan 0.000 0.517 163 T N 4.740 119.170 114.554 -0.206 0.000 2.770 163 T HA 0.299 4.649 4.350 0.000 0.000 0.283 163 T C 0.086 174.658 174.700 -0.213 0.000 0.988 163 T CA -0.573 61.467 62.100 -0.100 0.000 0.957 163 T CB 0.143 69.030 68.868 0.031 0.000 0.930 163 T HN 0.182 nan 8.240 nan 0.000 0.443 164 F N 4.030 124.052 119.950 0.120 0.000 2.427 164 F HA 0.353 4.880 4.527 0.000 0.000 0.352 164 F C -1.723 174.130 175.800 0.089 0.000 1.100 164 F CA -2.438 55.618 58.000 0.093 0.000 1.191 164 F CB 0.013 39.064 39.000 0.084 0.000 1.128 164 F HN 0.319 nan 8.300 nan 0.000 0.533 165 P HA 0.050 nan 4.420 nan 0.000 0.264 165 P C -0.610 176.802 177.300 0.187 0.000 1.183 165 P CA -0.056 63.139 63.100 0.158 0.000 0.763 165 P CB 0.436 32.214 31.700 0.130 0.000 0.807 166 A N 3.166 126.085 122.820 0.166 0.000 2.425 166 A HA 0.347 4.667 4.320 0.000 0.000 0.242 166 A C -0.134 177.599 177.584 0.248 0.000 1.077 166 A CA 0.040 52.203 52.037 0.210 0.000 0.781 166 A CB 0.121 19.217 19.000 0.161 0.000 1.020 166 A HN 0.388 nan 8.150 nan 0.000 0.494 167 V N 2.334 122.398 119.914 0.250 0.000 2.604 167 V HA 0.377 4.497 4.120 0.000 0.000 0.305 167 V C -0.489 175.678 176.094 0.121 0.000 1.043 167 V CA -0.588 61.824 62.300 0.186 0.000 0.888 167 V CB 1.568 33.451 31.823 0.100 0.000 0.995 167 V HN 0.832 nan 8.190 nan 0.000 0.429 168 L N 4.446 125.661 121.223 -0.013 0.000 2.276 168 L HA 0.722 5.062 4.340 0.000 0.000 0.286 168 L C -0.396 176.362 176.870 -0.186 0.000 1.061 168 L CA 0.387 55.028 54.840 -0.332 0.000 0.807 168 L CB 1.237 43.029 42.059 -0.445 0.000 1.177 168 L HN 0.825 nan 8.230 nan 0.000 0.429 169 Q N 3.242 122.924 119.800 -0.198 0.000 2.289 169 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 169 Q C -0.188 175.731 176.000 -0.136 0.000 1.038 169 Q CA 0.025 55.754 55.803 -0.123 0.000 0.812 169 Q CB 1.795 30.490 28.738 -0.072 0.000 1.300 169 Q HN 0.806 nan 8.270 nan 0.000 0.427 170 S N 2.849 118.480 115.700 -0.116 0.000 3.477 170 S HA -0.231 4.239 4.470 0.000 0.000 0.371 170 S C -0.299 174.203 174.600 -0.162 0.000 0.965 170 S CA 1.055 59.186 58.200 -0.115 0.000 1.239 170 S CB -1.985 61.166 63.200 -0.081 0.000 0.918 170 S HN 0.941 nan 8.310 nan 0.000 0.498 171 D N -1.515 118.753 120.400 -0.221 0.000 3.077 171 D HA -0.184 4.456 4.640 0.000 0.000 0.217 171 D C -0.085 176.019 176.300 -0.327 0.000 1.162 171 D CA 1.840 55.642 54.000 -0.330 0.000 0.943 171 D CB -1.385 39.206 40.800 -0.349 0.000 1.122 171 D HN 0.823 nan 8.370 nan 0.000 0.413 172 L N -0.430 120.644 121.223 -0.248 0.000 2.401 172 L HA 0.513 4.853 4.340 0.000 0.000 0.266 172 L C -0.216 176.478 176.870 -0.294 0.000 0.991 172 L CA -1.129 53.609 54.840 -0.170 0.000 0.818 172 L CB 1.438 43.446 42.059 -0.086 0.000 1.321 172 L HN -0.201 nan 8.230 nan 0.000 0.413 173 Y N 0.336 120.438 120.300 -0.329 0.000 2.376 173 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 173 Y C 0.339 175.939 175.900 -0.500 0.000 1.199 173 Y CA -0.271 57.526 58.100 -0.506 0.000 1.206 173 Y CB 2.101 39.999 38.460 -0.938 0.000 1.229 173 Y HN 0.376 nan 8.280 nan 0.000 0.480 174 T N 4.148 118.710 114.554 0.013 0.000 2.952 174 T HA 0.628 4.978 4.350 0.000 0.000 0.305 174 T C -1.547 173.287 174.700 0.224 0.000 1.064 174 T CA -0.687 61.498 62.100 0.142 0.000 1.008 174 T CB 1.099 70.026 68.868 0.098 0.000 1.078 174 T HN 0.471 nan 8.240 nan 0.000 0.459 175 L N 0.356 121.752 121.223 0.288 0.000 2.403 175 L HA 1.057 5.397 4.340 0.000 0.000 0.253 175 L C -0.473 176.532 176.870 0.225 0.000 1.045 175 L CA -0.983 54.010 54.840 0.254 0.000 0.845 175 L CB 1.555 43.777 42.059 0.271 0.000 1.447 175 L HN 0.660 nan 8.230 nan 0.000 0.411 176 S N -0.743 115.122 115.700 0.275 0.000 2.627 176 S HA 0.908 5.378 4.470 0.000 0.000 0.283 176 S C -0.757 174.113 174.600 0.450 0.000 1.127 176 S CA -0.381 57.996 58.200 0.294 0.000 0.863 176 S CB 1.449 64.777 63.200 0.212 0.000 1.121 176 S HN 1.166 nan 8.310 nan 0.000 0.479 177 S N 0.657 116.616 115.700 0.430 0.000 2.548 177 S HA 0.780 5.250 4.470 0.000 0.000 0.276 177 S C -0.859 174.056 174.600 0.525 0.000 1.129 177 S CA -0.373 58.114 58.200 0.479 0.000 0.931 177 S CB 1.277 64.757 63.200 0.467 0.000 1.068 177 S HN 1.444 nan 8.310 nan 0.000 0.480 178 S N 2.613 118.529 115.700 0.360 0.000 2.566 178 S HA 0.881 5.351 4.470 0.000 0.000 0.298 178 S C -0.957 173.481 174.600 -0.270 0.000 1.083 178 S CA -0.723 57.544 58.200 0.112 0.000 0.978 178 S CB 1.612 64.962 63.200 0.249 0.000 1.073 178 S HN 1.074 nan 8.310 nan 0.000 0.491 179 V N 1.431 120.993 119.914 -0.586 0.000 2.808 179 V HA 0.731 4.851 4.120 0.000 0.000 0.308 179 V C -1.196 174.610 176.094 -0.481 0.000 1.099 179 V CA -0.127 61.715 62.300 -0.763 0.000 0.920 179 V CB 2.333 33.251 31.823 -1.509 0.000 1.014 179 V HN 1.148 nan 8.190 nan 0.000 0.425 180 T N 5.922 120.276 114.554 -0.335 0.000 2.812 180 T HA 0.731 5.081 4.350 0.000 0.000 0.282 180 T C -0.594 174.001 174.700 -0.174 0.000 0.990 180 T CA -0.260 61.712 62.100 -0.212 0.000 0.960 180 T CB 1.310 70.105 68.868 -0.121 0.000 0.948 180 T HN 1.188 nan 8.240 nan 0.000 0.438 181 V N 1.444 121.276 119.914 -0.136 0.000 3.181 181 V HA 0.814 4.934 4.120 0.000 0.000 0.308 181 V C -3.228 172.860 176.094 -0.011 0.000 1.214 181 V CA -3.363 58.895 62.300 -0.070 0.000 1.053 181 V CB 1.835 33.624 31.823 -0.057 0.000 1.069 181 V HN 0.446 nan 8.190 nan 0.000 0.441 182 P HA 0.213 nan 4.420 nan 0.000 0.271 182 P C 0.922 178.273 177.300 0.084 0.000 1.220 182 P CA 0.480 63.603 63.100 0.039 0.000 0.768 182 P CB 1.048 32.768 31.700 0.032 0.000 0.848 183 S N 1.205 116.959 115.700 0.089 0.000 2.469 183 S HA -0.151 4.319 4.470 0.000 0.000 0.238 183 S C 1.675 176.340 174.600 0.108 0.000 0.998 183 S CA 1.375 59.657 58.200 0.137 0.000 0.957 183 S CB -1.109 62.156 63.200 0.108 0.000 0.764 183 S HN 0.494 nan 8.310 nan 0.000 0.514 184 S N 1.826 117.569 115.700 0.071 0.000 2.436 184 S HA -0.084 4.386 4.470 0.000 0.000 0.228 184 S C 1.903 176.532 174.600 0.049 0.000 1.014 184 S CA 1.015 59.242 58.200 0.044 0.000 0.950 184 S CB -1.176 62.042 63.200 0.031 0.000 0.784 184 S HN 0.796 nan 8.310 nan 0.000 0.504 185 T N -3.934 110.670 114.554 0.084 0.000 3.057 185 T HA 0.189 4.539 4.350 0.000 0.000 0.254 185 T C -0.117 174.679 174.700 0.161 0.000 1.094 185 T CA -0.382 61.776 62.100 0.097 0.000 1.088 185 T CB -0.349 68.575 68.868 0.093 0.000 0.934 185 T HN 0.583 nan 8.240 nan 0.000 0.497 186 W N 2.601 123.902 121.300 0.001 0.000 2.883 186 W HA 0.537 5.197 4.660 -0.000 0.000 0.335 186 W C -2.549 173.975 176.519 0.009 0.000 1.083 186 W CA -2.484 54.866 57.345 0.007 0.000 1.233 186 W CB 2.162 31.623 29.460 0.003 0.000 1.412 186 W HN -0.235 nan 8.180 nan 0.000 0.490 187 P HA -0.012 nan 4.420 nan 0.000 0.255 187 P C 1.042 178.063 177.300 -0.464 0.000 1.357 187 P CA 0.587 62.886 63.100 -1.334 0.000 0.839 187 P CB 0.772 31.619 31.700 -1.421 0.000 1.356 188 S N 0.036 115.588 115.700 -0.246 0.000 2.359 188 S HA -0.090 4.380 4.470 0.000 0.000 0.224 188 S C 1.009 175.578 174.600 -0.052 0.000 1.035 188 S CA 1.165 59.297 58.200 -0.112 0.000 1.018 188 S CB -0.167 63.001 63.200 -0.052 0.000 0.876 188 S HN 0.220 nan 8.310 nan 0.000 0.448 189 E N 1.140 121.344 120.200 0.008 0.000 2.232 189 E HA 0.329 4.679 4.350 0.000 0.000 0.265 189 E C -0.058 176.616 176.600 0.123 0.000 1.001 189 E CA -0.390 56.047 56.400 0.062 0.000 0.870 189 E CB 1.043 30.796 29.700 0.089 0.000 1.175 189 E HN 0.440 nan 8.360 nan 0.000 0.407 190 T N -2.184 112.451 114.554 0.134 0.000 2.909 190 T HA 0.499 4.849 4.350 0.000 0.000 0.289 190 T C 0.050 174.906 174.700 0.259 0.000 1.005 190 T CA -0.706 61.511 62.100 0.195 0.000 1.084 190 T CB 0.673 69.620 68.868 0.133 0.000 0.975 190 T HN 0.123 nan 8.240 nan 0.000 0.509 191 V N 3.094 123.214 119.914 0.343 0.000 2.525 191 V HA 0.580 4.700 4.120 0.000 0.000 0.299 191 V C -0.144 176.134 176.094 0.306 0.000 1.034 191 V CA -0.657 61.821 62.300 0.296 0.000 0.863 191 V CB 1.929 33.861 31.823 0.183 0.000 0.999 191 V HN 1.197 nan 8.190 nan 0.000 0.423 192 T N 3.407 118.133 114.554 0.287 0.000 2.886 192 T HA 0.419 4.769 4.350 0.000 0.000 0.292 192 T C -0.344 174.363 174.700 0.012 0.000 1.012 192 T CA -0.478 61.720 62.100 0.163 0.000 0.982 192 T CB 1.443 70.361 68.868 0.083 0.000 1.018 192 T HN 0.940 nan 8.240 nan 0.000 0.451 193 c N 3.082 121.490 118.600 -0.319 0.000 2.341 193 c HA 0.708 5.278 4.570 0.000 0.000 0.338 193 c C -0.101 173.709 174.090 -0.467 0.000 1.257 193 c CA -1.132 54.664 56.329 -0.888 0.000 1.883 193 c CB -0.272 41.331 42.510 -1.512 0.000 2.334 193 c HN 0.773 nan 8.230 nan 0.000 0.524 194 N N 2.836 121.281 118.700 -0.424 0.000 2.444 194 N HA 0.512 5.253 4.740 0.000 0.000 0.262 194 N C -1.031 174.323 175.510 -0.260 0.000 0.974 194 N CA -0.206 52.695 53.050 -0.249 0.000 0.933 194 N CB 1.973 40.361 38.487 -0.165 0.000 1.137 194 N HN 0.652 nan 8.380 nan 0.000 0.498 195 V N 0.871 120.656 119.914 -0.214 0.000 2.555 195 V HA 0.801 4.921 4.120 0.000 0.000 0.302 195 V C -0.175 175.832 176.094 -0.145 0.000 1.038 195 V CA -0.836 61.344 62.300 -0.199 0.000 0.887 195 V CB 1.593 33.287 31.823 -0.215 0.000 0.991 195 V HN 0.775 nan 8.190 nan 0.000 0.434 196 A N 2.626 125.367 122.820 -0.132 0.000 2.414 196 A HA 0.792 5.112 4.320 0.000 0.000 0.306 196 A C -1.279 176.267 177.584 -0.063 0.000 1.054 196 A CA -0.510 51.474 52.037 -0.088 0.000 0.724 196 A CB 1.323 20.276 19.000 -0.079 0.000 1.267 196 A HN 1.042 nan 8.150 nan 0.000 0.418 197 H N 3.293 122.264 119.070 -0.164 0.000 2.854 197 H HA 0.465 5.021 4.556 0.000 0.000 0.275 197 H C -2.513 172.752 175.328 -0.105 0.000 1.198 197 H CA -1.990 53.952 56.048 -0.177 0.000 1.489 197 H CB 1.519 31.166 29.762 -0.192 0.000 1.519 197 H HN 0.301 nan 8.280 nan 0.000 0.503 198 P HA -0.229 nan 4.420 nan 0.000 0.216 198 P C 1.307 178.425 177.300 -0.304 0.000 1.154 198 P CA 2.299 65.265 63.100 -0.224 0.000 0.865 198 P CB 0.194 31.796 31.700 -0.164 0.000 0.789 199 A N -0.240 122.260 122.820 -0.532 0.000 1.978 199 A HA -0.178 4.142 4.320 0.000 0.000 0.220 199 A C 2.079 179.507 177.584 -0.260 0.000 1.170 199 A CA 2.341 54.136 52.037 -0.403 0.000 0.636 199 A CB -1.314 17.419 19.000 -0.446 0.000 0.810 199 A HN 0.375 nan 8.150 nan 0.000 0.448 200 S N -2.324 113.206 115.700 -0.283 0.000 2.593 200 S HA 0.311 4.781 4.470 0.000 0.000 0.236 200 S C 0.517 175.103 174.600 -0.024 0.000 0.991 200 S CA 0.690 58.874 58.200 -0.027 0.000 0.963 200 S CB -0.215 63.091 63.200 0.176 0.000 0.865 200 S HN 0.749 nan 8.310 nan 0.000 0.488 201 S N 1.022 116.674 115.700 -0.079 0.000 3.477 201 S HA -0.152 4.318 4.470 0.000 0.000 0.357 201 S C 0.284 174.872 174.600 -0.021 0.000 1.083 201 S CA 1.072 59.241 58.200 -0.051 0.000 1.042 201 S CB -2.439 60.738 63.200 -0.038 0.000 0.911 201 S HN 0.768 nan 8.310 nan 0.000 0.490 202 T N 2.506 117.064 114.554 0.006 0.000 2.851 202 T HA 0.360 4.710 4.350 0.000 0.000 0.298 202 T C 0.289 174.978 174.700 -0.018 0.000 0.977 202 T CA 0.078 62.186 62.100 0.014 0.000 1.126 202 T CB 0.645 69.545 68.868 0.052 0.000 0.916 202 T HN 0.245 nan 8.240 nan 0.000 0.529 203 K N 2.453 122.834 120.400 -0.030 0.000 2.507 203 K HA 0.645 4.965 4.320 0.000 0.000 0.252 203 K C -1.428 175.141 176.600 -0.052 0.000 0.943 203 K CA -0.703 55.556 56.287 -0.046 0.000 0.808 203 K CB 2.206 34.682 32.500 -0.039 0.000 1.142 203 K HN 0.282 nan 8.250 nan 0.000 0.426 204 V N 2.397 122.267 119.914 -0.073 0.000 2.709 204 V HA 0.321 4.441 4.120 0.000 0.000 0.308 204 V C -1.158 174.881 176.094 -0.092 0.000 1.062 204 V CA -0.917 61.337 62.300 -0.078 0.000 0.901 204 V CB 2.189 33.953 31.823 -0.099 0.000 1.003 204 V HN 0.719 nan 8.190 nan 0.000 0.425 205 D N 3.379 123.739 120.400 -0.068 0.000 2.471 205 D HA 0.415 5.055 4.640 0.000 0.000 0.245 205 D C -0.609 175.662 176.300 -0.048 0.000 1.116 205 D CA -0.557 53.401 54.000 -0.069 0.000 0.853 205 D CB 2.362 43.139 40.800 -0.039 0.000 1.123 205 D HN 0.319 nan 8.370 nan 0.000 0.540 206 K N 1.938 122.298 120.400 -0.067 0.000 2.367 206 K HA 0.209 4.529 4.320 0.000 0.000 0.263 206 K C -0.447 176.171 176.600 0.030 0.000 1.000 206 K CA -0.678 55.598 56.287 -0.017 0.000 0.891 206 K CB 1.084 33.565 32.500 -0.032 0.000 1.117 206 K HN 0.095 nan 8.250 nan 0.000 0.443 207 K N 4.927 125.372 120.400 0.075 0.000 2.249 207 K HA 0.225 4.545 4.320 0.000 0.000 0.280 207 K C -0.400 176.310 176.600 0.182 0.000 1.033 207 K CA -0.584 55.783 56.287 0.133 0.000 0.946 207 K CB 0.545 33.118 32.500 0.122 0.000 1.005 207 K HN 0.490 nan 8.250 nan 0.000 0.469 208 I N 5.355 126.081 120.570 0.260 0.000 2.301 208 I HA 0.111 4.281 4.170 0.000 0.000 0.292 208 I C 0.048 176.441 176.117 0.461 0.000 1.046 208 I CA -0.384 61.092 61.300 0.294 0.000 1.282 208 I CB 0.656 38.769 38.000 0.187 0.000 1.409 208 I HN 0.327 nan 8.210 nan 0.000 0.484 209 V N 9.817 129.942 119.914 0.353 0.000 2.483 209 V HA 0.616 4.736 4.120 0.000 0.000 0.295 209 V C -1.933 174.361 176.094 0.334 0.000 1.035 209 V CA -1.598 60.881 62.300 0.298 0.000 0.896 209 V CB 2.026 33.944 31.823 0.158 0.000 0.986 209 V HN 0.646 nan 8.190 nan 0.000 0.447 210 P HA 0.461 nan 4.420 nan 0.000 0.276 210 P C -0.586 176.769 177.300 0.092 0.000 1.252 210 P CA -0.269 62.928 63.100 0.162 0.000 0.802 210 P CB 0.667 32.250 31.700 -0.195 0.000 1.035 211 R N 0.000 120.556 120.500 0.094 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.135 56.100 0.059 0.000 0.921 211 R CB 0.000 30.313 30.300 0.022 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535