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 1jnl_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVMTQTPAS LSASVGETVT ITcRASGNIY NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLVDGVPL RFSGSGSGTQ YSLKINSLQP EDFGNYYcHH FWNTPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.064 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.865 55.803 0.103 0.000 1.022 1 Q CB 0.000 28.816 28.738 0.130 0.000 1.108 2 I N 1.786 122.435 120.570 0.131 0.000 2.301 2 I HA 0.450 4.620 4.170 0.000 0.000 0.292 2 I C -0.300 175.895 176.117 0.131 0.000 1.046 2 I CA -0.778 60.542 61.300 0.033 0.000 1.282 2 I CB 1.370 39.235 38.000 -0.225 0.000 1.409 2 I HN 0.489 nan 8.210 nan 0.000 0.484 3 V N 7.739 127.715 119.914 0.102 0.000 2.432 3 V HA 0.213 4.333 4.120 0.000 0.000 0.271 3 V C 0.503 176.666 176.094 0.116 0.000 1.046 3 V CA -0.555 61.821 62.300 0.127 0.000 0.945 3 V CB 1.039 32.920 31.823 0.096 0.000 0.992 3 V HN 0.555 nan 8.190 nan 0.000 0.471 4 M N 3.849 123.541 119.600 0.153 0.000 2.162 4 M HA 0.284 4.764 4.480 0.000 0.000 0.356 4 M C 0.232 176.604 176.300 0.120 0.000 1.303 4 M CA 0.248 55.625 55.300 0.129 0.000 1.116 4 M CB 0.342 33.024 32.600 0.136 0.000 1.632 4 M HN 0.496 nan 8.290 nan 0.000 0.469 5 T N 3.972 118.589 114.554 0.105 0.000 2.842 5 T HA 0.351 4.701 4.350 0.000 0.000 0.308 5 T C -0.270 174.499 174.700 0.114 0.000 1.041 5 T CA -0.430 61.730 62.100 0.100 0.000 0.964 5 T CB 0.825 69.741 68.868 0.080 0.000 0.972 5 T HN 0.611 nan 8.240 nan 0.000 0.460 6 Q N 2.587 122.461 119.800 0.123 0.000 2.235 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.256 6 Q C -0.756 175.316 176.000 0.121 0.000 0.951 6 Q CA -0.581 55.308 55.803 0.144 0.000 0.890 6 Q CB 1.076 29.910 28.738 0.160 0.000 1.279 6 Q HN 0.731 nan 8.270 nan 0.000 0.444 7 T N 0.606 115.240 114.554 0.133 0.000 2.889 7 T HA 0.583 4.934 4.350 0.000 0.000 0.315 7 T C -2.854 171.902 174.700 0.093 0.000 1.291 7 T CA -1.453 60.705 62.100 0.097 0.000 1.028 7 T CB 1.653 70.567 68.868 0.078 0.000 1.235 7 T HN 0.445 nan 8.240 nan 0.000 0.491 8 P HA 0.479 nan 4.420 nan 0.000 0.281 8 P C 0.735 178.068 177.300 0.055 0.000 1.264 8 P CA -0.577 62.555 63.100 0.053 0.000 0.824 8 P CB 1.116 32.838 31.700 0.038 0.000 1.092 9 A N 2.205 125.054 122.820 0.048 0.000 1.858 9 A HA -0.026 4.295 4.320 0.000 0.000 0.216 9 A C 1.071 178.682 177.584 0.046 0.000 1.190 9 A CA 1.705 53.769 52.037 0.045 0.000 0.617 9 A CB -1.169 17.855 19.000 0.040 0.000 0.827 9 A HN 0.714 nan 8.150 nan 0.000 0.443 10 S N -1.587 114.141 115.700 0.046 0.000 2.513 10 S HA 0.723 5.194 4.470 0.000 0.000 0.299 10 S C -1.086 173.547 174.600 0.056 0.000 1.087 10 S CA -0.699 57.534 58.200 0.055 0.000 1.012 10 S CB 1.875 65.103 63.200 0.047 0.000 1.044 10 S HN 0.456 nan 8.310 nan 0.000 0.485 11 L N 1.417 122.682 121.223 0.070 0.000 2.455 11 L HA 0.757 5.097 4.340 0.000 0.000 0.264 11 L C -1.069 175.851 176.870 0.083 0.000 0.968 11 L CA -0.128 54.749 54.840 0.062 0.000 0.827 11 L CB 2.281 44.366 42.059 0.044 0.000 1.317 11 L HN 0.880 nan 8.230 nan 0.000 0.407 12 S N 2.672 118.416 115.700 0.074 0.000 2.561 12 S HA 0.991 5.461 4.470 0.000 0.000 0.303 12 S C -0.900 173.738 174.600 0.063 0.000 1.110 12 S CA -0.230 58.026 58.200 0.094 0.000 1.034 12 S CB 1.642 64.911 63.200 0.114 0.000 1.010 12 S HN 0.929 nan 8.310 nan 0.000 0.482 13 A N 2.238 125.091 122.820 0.054 0.000 2.594 13 A HA 0.888 5.208 4.320 0.000 0.000 0.291 13 A C -0.323 177.268 177.584 0.011 0.000 1.105 13 A CA -0.815 51.235 52.037 0.023 0.000 0.694 13 A CB 1.217 20.217 19.000 -0.001 0.000 1.291 13 A HN 0.801 nan 8.150 nan 0.000 0.410 14 S N -0.390 115.306 115.700 -0.008 0.000 2.745 14 S HA 0.703 5.173 4.470 0.000 0.000 0.292 14 S C 0.032 174.611 174.600 -0.035 0.000 1.133 14 S CA -0.685 57.499 58.200 -0.026 0.000 0.998 14 S CB 0.984 64.167 63.200 -0.028 0.000 1.087 14 S HN 1.077 nan 8.310 nan 0.000 0.551 15 V N 1.560 121.448 119.914 -0.044 0.000 2.673 15 V HA 0.455 4.575 4.120 0.000 0.000 0.303 15 V C 1.660 177.727 176.094 -0.045 0.000 1.046 15 V CA 1.372 63.645 62.300 -0.045 0.000 1.126 15 V CB -0.260 31.535 31.823 -0.047 0.000 0.934 15 V HN 1.474 nan 8.190 nan 0.000 0.487 16 G N 3.218 111.987 108.800 -0.052 0.000 2.258 16 G HA2 -0.194 3.767 3.960 0.000 0.000 0.233 16 G HA3 -0.194 3.767 3.960 0.000 0.000 0.233 16 G C 0.169 175.036 174.900 -0.055 0.000 1.006 16 G CA 0.160 45.229 45.100 -0.051 0.000 0.620 16 G HN 0.649 nan 8.290 nan 0.000 0.511 17 E N 0.623 120.791 120.200 -0.054 0.000 2.371 17 E HA 0.486 4.837 4.350 0.000 0.000 0.257 17 E C -0.338 176.217 176.600 -0.075 0.000 1.134 17 E CA 0.238 56.605 56.400 -0.054 0.000 0.919 17 E CB 0.697 30.372 29.700 -0.042 0.000 1.025 17 E HN 0.092 nan 8.360 nan 0.000 0.438 18 T N 1.213 115.724 114.554 -0.072 0.000 2.794 18 T HA 0.409 4.759 4.350 0.000 0.000 0.280 18 T C -0.571 174.077 174.700 -0.087 0.000 0.987 18 T CA -0.645 61.402 62.100 -0.088 0.000 0.993 18 T CB 0.884 69.707 68.868 -0.074 0.000 0.939 18 T HN 0.332 nan 8.240 nan 0.000 0.449 19 V N 1.663 121.510 119.914 -0.113 0.000 3.126 19 V HA 0.979 5.100 4.120 0.000 0.000 0.314 19 V C -0.661 175.355 176.094 -0.130 0.000 1.138 19 V CA -0.640 61.594 62.300 -0.110 0.000 1.034 19 V CB 2.366 34.116 31.823 -0.121 0.000 1.075 19 V HN 0.774 nan 8.190 nan 0.000 0.442 20 T N 3.263 117.747 114.554 -0.117 0.000 3.071 20 T HA 0.627 4.977 4.350 0.000 0.000 0.311 20 T C -0.772 173.863 174.700 -0.107 0.000 1.042 20 T CA -0.139 61.887 62.100 -0.124 0.000 1.028 20 T CB 1.132 69.951 68.868 -0.081 0.000 1.068 20 T HN 0.727 nan 8.240 nan 0.000 0.451 21 I N 3.085 123.566 120.570 -0.150 0.000 2.378 21 I HA 0.492 4.662 4.170 0.000 0.000 0.291 21 I C 0.544 176.694 176.117 0.055 0.000 0.992 21 I CA -0.797 60.472 61.300 -0.051 0.000 1.154 21 I CB 1.963 39.918 38.000 -0.075 0.000 1.315 21 I HN 0.614 nan 8.210 nan 0.000 0.448 22 T N 3.829 118.483 114.554 0.166 0.000 2.855 22 T HA 0.510 4.860 4.350 0.000 0.000 0.281 22 T C -0.930 173.982 174.700 0.354 0.000 1.007 22 T CA -0.458 61.796 62.100 0.257 0.000 1.009 22 T CB 1.547 70.500 68.868 0.142 0.000 0.983 22 T HN 0.656 nan 8.240 nan 0.000 0.455 23 c N 3.896 122.759 118.600 0.438 0.000 2.396 23 c HA 0.723 5.293 4.570 0.000 0.000 0.321 23 c C -0.141 174.094 174.090 0.241 0.000 1.233 23 c CA -0.768 55.738 56.329 0.294 0.000 1.440 23 c CB 0.639 43.246 42.510 0.161 0.000 2.110 23 c HN 1.083 nan 8.230 nan 0.000 0.473 24 R N 3.426 124.021 120.500 0.158 0.000 2.337 24 R HA 0.634 4.974 4.340 0.000 0.000 0.319 24 R C -0.176 176.179 176.300 0.092 0.000 0.954 24 R CA -0.143 56.024 56.100 0.113 0.000 0.840 24 R CB 1.095 31.434 30.300 0.065 0.000 1.164 24 R HN 0.877 nan 8.270 nan 0.000 0.472 25 A N 2.394 125.273 122.820 0.099 0.000 2.440 25 A HA 0.149 4.469 4.320 0.000 0.000 0.251 25 A C 1.290 178.880 177.584 0.009 0.000 1.089 25 A CA 0.088 52.151 52.037 0.045 0.000 0.779 25 A CB 0.711 19.726 19.000 0.025 0.000 1.022 25 A HN 0.997 nan 8.150 nan 0.000 0.492 26 S N 2.528 118.233 115.700 0.008 0.000 2.359 26 S HA 0.079 4.549 4.470 0.000 0.000 0.224 26 S C 1.027 175.614 174.600 -0.021 0.000 1.035 26 S CA 0.994 59.197 58.200 0.004 0.000 1.018 26 S CB -0.579 62.634 63.200 0.022 0.000 0.876 26 S HN 1.432 nan 8.310 nan 0.000 0.448 27 G N 0.901 109.676 108.800 -0.042 0.000 2.537 27 G HA2 0.498 4.459 3.960 0.000 0.000 0.323 27 G HA3 0.498 4.459 3.960 0.000 0.000 0.323 27 G C -0.962 173.855 174.900 -0.138 0.000 1.207 27 G CA -0.866 44.198 45.100 -0.061 0.000 0.976 27 G HN 0.262 nan 8.290 nan 0.000 0.487 28 N N -0.227 118.343 118.700 -0.216 0.000 2.458 28 N HA 0.043 4.783 4.740 0.000 0.000 0.258 28 N C 1.042 176.200 175.510 -0.588 0.000 1.219 28 N CA -0.136 52.627 53.050 -0.478 0.000 0.902 28 N CB 0.725 38.755 38.487 -0.762 0.000 1.076 28 N HN 0.489 nan 8.380 nan 0.000 0.455 29 I N 0.197 120.415 120.570 -0.586 0.000 4.147 29 I HA 0.233 4.403 4.170 0.000 0.000 0.329 29 I C -0.538 175.258 176.117 -0.536 0.000 1.424 29 I CA -0.575 60.403 61.300 -0.537 0.000 1.127 29 I CB -0.285 37.547 38.000 -0.280 0.000 1.128 29 I HN 0.299 nan 8.210 nan 0.000 0.417 30 Y N 2.463 122.471 120.300 -0.485 0.000 2.973 30 Y HA -0.320 4.230 4.550 0.000 0.000 0.210 30 Y C 0.718 176.619 175.900 0.001 0.000 1.191 30 Y CA 0.984 58.886 58.100 -0.330 0.000 0.991 30 Y CB -2.737 35.303 38.460 -0.700 0.000 1.231 30 Y HN 0.688 nan 8.280 nan 0.000 0.504 31 N N -3.418 115.339 118.700 0.095 0.000 2.753 31 N HA -0.274 4.466 4.740 0.000 0.000 0.251 31 N C -0.671 174.722 175.510 -0.195 0.000 1.097 31 N CA 1.429 54.481 53.050 0.004 0.000 0.786 31 N CB -1.573 36.966 38.487 0.087 0.000 1.137 31 N HN 0.726 nan 8.380 nan 0.000 0.566 32 Y N 0.269 120.320 120.300 -0.414 0.000 2.632 32 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 32 Y C 0.255 175.573 175.900 -0.971 0.000 1.237 32 Y CA -0.607 57.030 58.100 -0.771 0.000 1.595 32 Y CB 0.287 38.380 38.460 -0.612 0.000 1.508 32 Y HN 0.108 nan 8.280 nan 0.000 0.480 33 L N 1.807 122.668 121.223 -0.603 0.000 2.415 33 L HA 0.947 5.287 4.340 0.000 0.000 0.256 33 L C -1.392 175.486 176.870 0.014 0.000 1.010 33 L CA -0.760 53.856 54.840 -0.373 0.000 0.826 33 L CB 2.189 43.857 42.059 -0.651 0.000 1.405 33 L HN 0.277 nan 8.230 nan 0.000 0.410 34 A N 1.424 124.246 122.820 0.004 0.000 2.574 34 A HA 0.761 5.081 4.320 0.000 0.000 0.297 34 A C -2.427 175.100 177.584 -0.095 0.000 1.062 34 A CA -0.453 51.643 52.037 0.099 0.000 0.686 34 A CB 0.866 20.032 19.000 0.276 0.000 1.285 34 A HN 0.580 nan 8.150 nan 0.000 0.403 35 W N 0.235 121.588 121.300 0.088 0.000 2.666 35 W HA 0.728 5.388 4.660 0.000 0.000 0.334 35 W C -0.769 175.734 176.519 -0.028 0.000 1.051 35 W CA -0.094 57.351 57.345 0.167 0.000 1.224 35 W CB 1.329 30.874 29.460 0.142 0.000 1.405 35 W HN 0.651 nan 8.180 nan 0.000 0.513 36 Y N 0.526 121.061 120.300 0.391 0.000 2.602 36 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 36 Y C -0.265 175.671 175.900 0.060 0.000 1.029 36 Y CA -1.431 56.782 58.100 0.189 0.000 1.080 36 Y CB 2.334 40.891 38.460 0.161 0.000 1.284 36 Y HN 0.288 nan 8.280 nan 0.000 0.485 37 Q N 2.097 121.916 119.800 0.032 0.000 2.292 37 Q HA 0.283 4.623 4.340 0.000 0.000 0.270 37 Q C -1.736 174.178 176.000 -0.144 0.000 1.024 37 Q CA -0.761 54.830 55.803 -0.354 0.000 0.768 37 Q CB 1.986 30.412 28.738 -0.521 0.000 1.250 37 Q HN 0.757 nan 8.270 nan 0.000 0.447 38 Q N 3.799 123.545 119.800 -0.091 0.000 2.348 38 Q HA 0.328 4.668 4.340 0.000 0.000 0.265 38 Q C -1.399 174.537 176.000 -0.106 0.000 0.998 38 Q CA -0.457 55.316 55.803 -0.050 0.000 0.831 38 Q CB 1.467 30.215 28.738 0.017 0.000 1.251 38 Q HN 0.473 nan 8.270 nan 0.000 0.456 39 K N 2.299 122.620 120.400 -0.132 0.000 2.143 39 K HA 0.156 4.476 4.320 0.000 0.000 0.272 39 K C -0.622 175.947 176.600 -0.051 0.000 1.001 39 K CA -0.511 55.678 56.287 -0.163 0.000 0.915 39 K CB 0.962 33.352 32.500 -0.183 0.000 1.047 39 K HN 0.436 nan 8.250 nan 0.000 0.458 40 Q N 1.584 121.391 119.800 0.012 0.000 2.339 40 Q HA 0.053 4.393 4.340 0.000 0.000 0.308 40 Q C 0.797 176.823 176.000 0.043 0.000 1.097 40 Q CA 2.044 57.884 55.803 0.062 0.000 1.007 40 Q CB 0.103 28.921 28.738 0.135 0.000 1.051 40 Q HN 0.893 nan 8.270 nan 0.000 0.381 41 G N 2.311 111.125 108.800 0.022 0.000 2.159 41 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 41 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 41 G C -0.045 174.851 174.900 -0.006 0.000 0.977 41 G CA 0.408 45.515 45.100 0.011 0.000 0.652 41 G HN 0.470 nan 8.290 nan 0.000 0.531 42 K N -0.031 120.358 120.400 -0.020 0.000 2.350 42 K HA 0.677 4.997 4.320 0.000 0.000 0.241 42 K C 0.046 176.616 176.600 -0.050 0.000 0.994 42 K CA -0.605 55.664 56.287 -0.030 0.000 0.839 42 K CB 1.559 34.043 32.500 -0.027 0.000 1.244 42 K HN 0.080 nan 8.250 nan 0.000 0.443 43 S N 2.361 118.032 115.700 -0.048 0.000 2.564 43 S HA 0.194 4.664 4.470 0.000 0.000 0.278 43 S C -2.380 172.189 174.600 -0.053 0.000 1.333 43 S CA -0.956 57.207 58.200 -0.063 0.000 1.048 43 S CB 0.294 63.467 63.200 -0.045 0.000 0.900 43 S HN 0.315 nan 8.310 nan 0.000 0.505 44 P HA 0.115 nan 4.420 nan 0.000 0.265 44 P C -0.859 176.521 177.300 0.133 0.000 1.193 44 P CA 0.067 63.163 63.100 -0.007 0.000 0.765 44 P CB 0.307 31.909 31.700 -0.164 0.000 0.823 45 Q N 1.608 121.479 119.800 0.118 0.000 2.245 45 Q HA 0.516 4.857 4.340 0.000 0.000 0.256 45 Q C -0.622 175.374 176.000 -0.006 0.000 0.942 45 Q CA -0.837 54.992 55.803 0.043 0.000 0.896 45 Q CB 1.166 29.876 28.738 -0.047 0.000 1.272 45 Q HN 0.305 nan 8.270 nan 0.000 0.442 46 L N 2.843 123.977 121.223 -0.147 0.000 2.350 46 L HA 0.256 4.596 4.340 0.000 0.000 0.275 46 L C -0.527 176.198 176.870 -0.242 0.000 1.099 46 L CA 0.569 55.151 54.840 -0.429 0.000 0.808 46 L CB 0.537 42.367 42.059 -0.381 0.000 1.149 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 L N 4.479 125.571 121.223 -0.219 0.000 2.515 47 L HA 0.388 4.729 4.340 0.000 0.000 0.202 47 L C -0.094 176.727 176.870 -0.082 0.000 1.056 47 L CA 0.215 54.949 54.840 -0.177 0.000 0.847 47 L CB 0.418 42.338 42.059 -0.231 0.000 1.131 47 L HN 0.492 nan 8.230 nan 0.000 0.484 48 V N -0.643 119.281 119.914 0.016 0.000 2.969 48 V HA 0.421 4.542 4.120 0.000 0.000 0.304 48 V C -1.649 174.532 176.094 0.146 0.000 1.192 48 V CA -0.743 61.582 62.300 0.041 0.000 0.962 48 V CB 1.927 33.799 31.823 0.082 0.000 1.045 48 V HN 0.285 nan 8.190 nan 0.000 0.428 49 Y N 3.047 123.388 120.300 0.068 0.000 2.650 49 Y HA 0.687 5.237 4.550 0.000 0.000 0.331 49 Y C 0.585 176.533 175.900 0.079 0.000 1.082 49 Y CA -0.733 57.418 58.100 0.085 0.000 1.171 49 Y CB 0.886 39.369 38.460 0.038 0.000 1.326 49 Y HN 0.657 nan 8.280 nan 0.000 0.513 50 N N 0.424 119.366 118.700 0.403 0.000 2.708 50 N HA -0.310 4.430 4.740 0.000 0.000 0.251 50 N C 0.677 176.204 175.510 0.028 0.000 1.017 50 N CA 1.319 54.443 53.050 0.123 0.000 0.742 50 N CB -1.192 37.415 38.487 0.199 0.000 0.943 50 N HN 1.376 nan 8.380 nan 0.000 0.539 51 A N -1.318 121.525 122.820 0.038 0.000 1.467 51 A HA -0.433 3.887 4.320 0.000 0.000 0.224 51 A C 1.546 179.228 177.584 0.162 0.000 0.387 51 A CA 2.149 54.251 52.037 0.108 0.000 1.098 51 A CB -1.304 17.764 19.000 0.114 0.000 1.464 51 A HN 0.525 nan 8.150 nan 0.000 0.719 52 K N -0.652 119.788 120.400 0.067 0.000 2.367 52 K HA 0.231 4.551 4.320 0.000 0.000 0.195 52 K C -0.048 176.511 176.600 -0.068 0.000 1.060 52 K CA 0.655 56.956 56.287 0.024 0.000 1.022 52 K CB 0.542 33.058 32.500 0.026 0.000 0.894 52 K HN 0.511 nan 8.250 nan 0.000 0.540 53 T N 2.889 117.329 114.554 -0.189 0.000 2.752 53 T HA 0.144 4.494 4.350 0.000 0.000 0.295 53 T C -0.399 174.089 174.700 -0.353 0.000 0.923 53 T CA -0.339 61.555 62.100 -0.344 0.000 1.112 53 T CB 0.475 68.954 68.868 -0.647 0.000 0.884 53 T HN -0.026 nan 8.240 nan 0.000 0.525 54 L N 6.244 127.348 121.223 -0.199 0.000 2.380 54 L HA 0.405 4.745 4.340 0.000 0.000 0.273 54 L C -0.068 176.720 176.870 -0.137 0.000 1.138 54 L CA -0.095 54.670 54.840 -0.125 0.000 0.832 54 L CB 0.557 42.586 42.059 -0.049 0.000 1.124 54 L HN 0.391 nan 8.230 nan 0.000 0.454 55 V N 3.818 123.678 119.914 -0.089 0.000 2.924 55 V HA 0.104 4.224 4.120 0.000 0.000 0.305 55 V C 0.154 176.242 176.094 -0.010 0.000 1.073 55 V CA -0.505 61.779 62.300 -0.026 0.000 1.098 55 V CB 0.771 32.594 31.823 0.000 0.000 1.000 55 V HN 0.760 nan 8.190 nan 0.000 0.484 56 D N 2.060 122.469 120.400 0.016 0.000 2.414 56 D HA 0.420 5.060 4.640 0.000 0.000 0.242 56 D C 1.083 177.390 176.300 0.012 0.000 1.129 56 D CA 1.535 55.545 54.000 0.015 0.000 0.885 56 D CB 1.003 41.818 40.800 0.025 0.000 1.198 56 D HN 0.943 nan 8.370 nan 0.000 0.437 57 G N 0.690 109.500 108.800 0.015 0.000 2.179 57 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 57 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 57 G C 0.096 175.009 174.900 0.022 0.000 0.977 57 G CA 0.274 45.384 45.100 0.017 0.000 0.641 57 G HN 0.478 nan 8.290 nan 0.000 0.533 58 V N 2.836 122.764 119.914 0.024 0.000 2.398 58 V HA 0.529 4.649 4.120 0.000 0.000 0.286 58 V C -1.208 174.952 176.094 0.110 0.000 1.026 58 V CA -1.646 60.678 62.300 0.041 0.000 0.868 58 V CB 1.642 33.447 31.823 -0.031 0.000 0.982 58 V HN 0.231 nan 8.190 nan 0.000 0.443 59 P HA -0.021 nan 4.420 nan 0.000 0.266 59 P C 0.726 178.123 177.300 0.163 0.000 1.186 59 P CA -0.069 63.136 63.100 0.175 0.000 0.767 59 P CB 0.863 32.683 31.700 0.199 0.000 0.820 60 L N 2.171 123.437 121.223 0.071 0.000 2.362 60 L HA -0.106 4.234 4.340 0.000 0.000 0.219 60 L C 2.595 179.471 176.870 0.009 0.000 1.134 60 L CA 1.587 56.450 54.840 0.039 0.000 0.807 60 L CB -1.122 40.944 42.059 0.011 0.000 0.927 60 L HN 0.559 nan 8.230 nan 0.000 0.447 61 R N -1.158 119.317 120.500 -0.042 0.000 2.189 61 R HA -0.127 4.213 4.340 0.000 0.000 0.223 61 R C 0.232 176.406 176.300 -0.211 0.000 1.092 61 R CA 0.590 56.588 56.100 -0.170 0.000 0.989 61 R CB -0.481 29.648 30.300 -0.286 0.000 0.876 61 R HN 0.048 nan 8.270 nan 0.000 0.457 62 F N 1.927 121.849 119.950 -0.046 0.000 2.375 62 F HA 0.246 4.774 4.527 0.000 0.000 0.362 62 F C 0.263 176.010 175.800 -0.088 0.000 1.129 62 F CA -0.417 57.541 58.000 -0.069 0.000 1.154 62 F CB 1.397 40.376 39.000 -0.035 0.000 1.205 62 F HN -0.065 nan 8.300 nan 0.000 0.513 63 S N 2.719 118.445 115.700 0.043 0.000 2.451 63 S HA 0.817 5.288 4.470 0.000 0.000 0.301 63 S C -0.052 174.503 174.600 -0.075 0.000 1.116 63 S CA -0.522 57.668 58.200 -0.017 0.000 1.093 63 S CB 0.912 64.088 63.200 -0.039 0.000 1.017 63 S HN 0.775 nan 8.310 nan 0.000 0.482 64 G N 2.013 110.777 108.800 -0.060 0.000 2.420 64 G HA2 0.674 4.634 3.960 0.000 0.000 0.331 64 G HA3 0.674 4.634 3.960 0.000 0.000 0.331 64 G C -0.531 174.382 174.900 0.022 0.000 1.168 64 G CA -0.335 44.720 45.100 -0.075 0.000 0.936 64 G HN 1.149 nan 8.290 nan 0.000 0.479 65 S N -0.340 115.411 115.700 0.086 0.000 2.790 65 S HA 0.952 5.422 4.470 0.000 0.000 0.292 65 S C -0.116 174.635 174.600 0.251 0.000 1.197 65 S CA 0.120 58.396 58.200 0.126 0.000 0.851 65 S CB 1.488 64.715 63.200 0.046 0.000 1.217 65 S HN 2.610 nan 8.310 nan 0.000 0.526 66 G N -0.189 108.699 108.800 0.146 0.000 2.428 66 G HA2 0.472 4.432 3.960 0.000 0.000 0.681 66 G HA3 0.472 4.432 3.960 0.000 0.000 0.681 66 G C -0.682 174.152 174.900 -0.110 0.000 1.340 66 G CA -0.010 45.099 45.100 0.016 0.000 0.915 66 G HN 2.263 nan 8.290 nan 0.000 0.645 67 S N -0.243 115.178 115.700 -0.466 0.000 2.535 67 S HA 0.965 5.435 4.470 0.000 0.000 0.272 67 S C 0.957 175.243 174.600 -0.525 0.000 1.149 67 S CA 0.716 58.703 58.200 -0.354 0.000 0.888 67 S CB 1.547 64.652 63.200 -0.158 0.000 1.110 67 S HN 3.067 nan 8.310 nan 0.000 0.463 68 G N 2.469 111.032 108.800 -0.395 0.000 2.720 68 G HA2 -0.362 3.598 3.960 0.000 0.000 0.293 68 G HA3 -0.362 3.598 3.960 0.000 0.000 0.293 68 G C 0.906 175.565 174.900 -0.401 0.000 1.256 68 G CA 1.462 46.330 45.100 -0.388 0.000 0.974 68 G HN 2.156 nan 8.290 nan 0.000 0.551 69 T N -1.968 112.370 114.554 -0.360 0.000 2.990 69 T HA 0.458 4.809 4.350 0.000 0.000 0.250 69 T C 0.872 175.421 174.700 -0.253 0.000 1.041 69 T CA 1.137 63.110 62.100 -0.213 0.000 1.010 69 T CB 0.604 69.390 68.868 -0.137 0.000 1.003 69 T HN 0.507 nan 8.240 nan 0.000 0.499 70 Q N 1.069 120.589 119.800 -0.468 0.000 2.290 70 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 70 Q C -1.691 173.948 176.000 -0.601 0.000 0.941 70 Q CA -0.348 55.250 55.803 -0.341 0.000 0.912 70 Q CB 1.384 30.002 28.738 -0.200 0.000 1.244 70 Q HN 0.555 nan 8.270 nan 0.000 0.441 71 Y N -0.447 119.919 120.300 0.111 0.000 2.562 71 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 71 Y C -0.205 175.897 175.900 0.337 0.000 1.045 71 Y CA -0.772 57.458 58.100 0.217 0.000 1.028 71 Y CB 2.359 40.975 38.460 0.261 0.000 1.297 71 Y HN 0.542 nan 8.280 nan 0.000 0.463 72 S N 1.494 117.460 115.700 0.443 0.000 2.543 72 S HA 0.571 5.041 4.470 0.000 0.000 0.273 72 S C -1.983 172.466 174.600 -0.251 0.000 1.152 72 S CA -0.777 57.519 58.200 0.161 0.000 0.910 72 S CB 1.647 64.885 63.200 0.063 0.000 1.105 72 S HN 0.605 nan 8.310 nan 0.000 0.465 73 L N 1.912 122.652 121.223 -0.806 0.000 2.371 73 L HA 0.728 5.068 4.340 0.000 0.000 0.272 73 L C -0.161 176.461 176.870 -0.412 0.000 1.124 73 L CA 0.258 54.547 54.840 -0.918 0.000 0.816 73 L CB 0.961 42.259 42.059 -1.268 0.000 1.129 73 L HN 0.943 nan 8.230 nan 0.000 0.448 74 K N 4.880 125.115 120.400 -0.275 0.000 2.471 74 K HA 0.590 4.911 4.320 0.000 0.000 0.252 74 K C -1.531 174.974 176.600 -0.158 0.000 0.938 74 K CA -0.339 55.839 56.287 -0.181 0.000 0.796 74 K CB 0.986 33.408 32.500 -0.130 0.000 1.161 74 K HN 0.622 nan 8.250 nan 0.000 0.425 75 I N 4.636 125.089 120.570 -0.195 0.000 2.405 75 I HA 0.252 4.423 4.170 0.000 0.000 0.280 75 I C -0.374 175.606 176.117 -0.228 0.000 1.027 75 I CA -0.934 60.198 61.300 -0.280 0.000 1.161 75 I CB 1.053 38.841 38.000 -0.354 0.000 1.300 75 I HN 0.507 nan 8.210 nan 0.000 0.463 76 N N 3.833 122.410 118.700 -0.205 0.000 2.530 76 N HA 0.041 4.782 4.740 0.000 0.000 0.277 76 N C 0.364 175.775 175.510 -0.166 0.000 1.168 76 N CA -0.145 52.815 53.050 -0.149 0.000 0.979 76 N CB 1.527 39.946 38.487 -0.113 0.000 1.141 76 N HN 0.593 nan 8.380 nan 0.000 0.459 77 S N 0.868 116.494 115.700 -0.124 0.000 3.386 77 S HA -0.188 4.283 4.470 0.000 0.000 0.403 77 S C 0.176 174.692 174.600 -0.141 0.000 0.893 77 S CA -0.233 57.900 58.200 -0.111 0.000 1.336 77 S CB -1.297 61.847 63.200 -0.094 0.000 0.925 77 S HN 0.425 nan 8.310 nan 0.000 0.589 78 L N 3.665 124.809 121.223 -0.133 0.000 2.506 78 L HA 0.169 4.510 4.340 0.000 0.000 0.281 78 L C 0.885 177.702 176.870 -0.090 0.000 1.228 78 L CA 0.447 55.208 54.840 -0.131 0.000 0.850 78 L CB 0.337 42.343 42.059 -0.088 0.000 1.110 78 L HN 0.568 nan 8.230 nan 0.000 0.496 79 Q N 3.712 123.469 119.800 -0.072 0.000 2.413 79 Q HA 0.309 4.650 4.340 0.000 0.000 0.276 79 Q C -1.765 174.251 176.000 0.027 0.000 1.099 79 Q CA -1.891 53.896 55.803 -0.027 0.000 0.814 79 Q CB 1.595 30.317 28.738 -0.026 0.000 1.379 79 Q HN 0.293 nan 8.270 nan 0.000 0.436 80 P HA -0.226 nan 4.420 nan 0.000 0.217 80 P C 0.529 177.938 177.300 0.182 0.000 1.148 80 P CA 1.620 64.756 63.100 0.059 0.000 0.834 80 P CB 0.345 32.050 31.700 0.009 0.000 0.783 81 E N -0.806 119.504 120.200 0.184 0.000 2.403 81 E HA -0.006 4.344 4.350 0.000 0.000 0.187 81 E C 0.290 177.019 176.600 0.216 0.000 1.073 81 E CA 0.233 56.788 56.400 0.258 0.000 0.888 81 E CB -0.556 29.242 29.700 0.163 0.000 1.035 81 E HN 0.213 nan 8.360 nan 0.000 0.471 82 D N 0.961 121.502 120.400 0.235 0.000 2.350 82 D HA 0.058 4.698 4.640 0.000 0.000 0.213 82 D C 0.536 177.004 176.300 0.280 0.000 1.031 82 D CA -0.140 54.015 54.000 0.258 0.000 0.861 82 D CB -0.238 40.659 40.800 0.161 0.000 0.926 82 D HN 0.321 nan 8.370 nan 0.000 0.520 83 F N 0.589 120.640 119.950 0.168 0.000 2.506 83 F HA 0.481 5.008 4.527 0.000 0.000 0.351 83 F C 0.904 176.808 175.800 0.173 0.000 1.136 83 F CA 0.006 58.107 58.000 0.168 0.000 1.298 83 F CB 0.693 39.747 39.000 0.090 0.000 1.145 83 F HN 0.018 nan 8.300 nan 0.000 0.593 84 G N 2.425 111.196 108.800 -0.049 0.000 2.332 84 G HA2 0.088 4.048 3.960 0.000 0.000 0.265 84 G HA3 0.088 4.048 3.960 0.000 0.000 0.265 84 G C -2.004 172.907 174.900 0.019 0.000 1.329 84 G CA -1.088 43.895 45.100 -0.196 0.000 0.949 84 G HN 0.850 nan 8.290 nan 0.000 0.476 85 N N -0.456 118.187 118.700 -0.096 0.000 2.335 85 N HA 0.668 5.408 4.740 0.000 0.000 0.304 85 N C -1.755 173.619 175.510 -0.227 0.000 1.135 85 N CA -0.205 52.822 53.050 -0.038 0.000 0.817 85 N CB 1.985 40.479 38.487 0.011 0.000 1.294 85 N HN 0.406 nan 8.380 nan 0.000 0.497 86 Y N 0.860 121.130 120.300 -0.050 0.000 2.338 86 Y HA 0.381 4.931 4.550 0.000 0.000 0.333 86 Y C -0.852 175.071 175.900 0.038 0.000 0.968 86 Y CA -0.636 57.548 58.100 0.139 0.000 1.123 86 Y CB 1.129 39.709 38.460 0.199 0.000 1.165 86 Y HN 0.393 nan 8.280 nan 0.000 0.452 87 Y N 1.931 122.475 120.300 0.408 0.000 2.393 87 Y HA 0.529 5.079 4.550 0.000 0.000 0.341 87 Y C 0.049 176.182 175.900 0.387 0.000 0.988 87 Y CA -1.282 57.028 58.100 0.350 0.000 1.078 87 Y CB 1.490 40.085 38.460 0.225 0.000 1.203 87 Y HN 0.725 nan 8.280 nan 0.000 0.453 88 c N 3.099 121.858 118.600 0.266 0.000 2.341 88 c HA 0.605 5.175 4.570 0.000 0.000 0.338 88 c C -0.532 173.581 174.090 0.038 0.000 1.257 88 c CA -0.361 55.774 56.329 -0.324 0.000 1.883 88 c CB 0.079 42.070 42.510 -0.865 0.000 2.334 88 c HN 1.003 nan 8.230 nan 0.000 0.524 89 H N 3.772 122.779 119.070 -0.105 0.000 2.589 89 H HA 0.445 5.001 4.556 0.000 0.000 0.351 89 H C -0.993 174.294 175.328 -0.068 0.000 1.074 89 H CA -0.226 55.738 56.048 -0.139 0.000 1.203 89 H CB 1.447 31.099 29.762 -0.184 0.000 1.558 89 H HN 1.027 nan 8.280 nan 0.000 0.522 90 H N 4.712 123.452 119.070 -0.549 0.000 2.502 90 H HA 0.243 4.800 4.556 0.000 0.000 0.338 90 H C -1.302 173.692 175.328 -0.557 0.000 1.155 90 H CA -0.779 54.996 56.048 -0.456 0.000 1.237 90 H CB 1.251 30.858 29.762 -0.258 0.000 1.534 90 H HN 0.614 nan 8.280 nan 0.000 0.523 91 F N 2.013 121.802 119.950 -0.267 0.000 2.481 91 F HA 0.187 4.714 4.527 0.000 0.000 0.386 91 F C 0.522 176.224 175.800 -0.162 0.000 1.454 91 F CA -1.120 56.394 58.000 -0.811 0.000 1.092 91 F CB -0.700 37.517 39.000 -1.305 0.000 1.346 91 F HN 0.606 nan 8.300 nan 0.000 0.511 92 W N 3.005 124.274 121.300 -0.051 0.000 2.444 92 W HA 0.029 4.689 4.660 0.000 0.000 0.308 92 W C -0.330 176.183 176.519 -0.010 0.000 1.183 92 W CA 1.546 58.754 57.345 -0.229 0.000 1.340 92 W CB 0.203 29.513 29.460 -0.249 0.000 1.138 92 W HN 0.401 nan 8.180 nan 0.000 0.510 93 N N -0.264 118.501 118.700 0.109 0.000 2.697 93 N HA 0.183 4.923 4.740 0.000 0.000 0.272 93 N C -1.183 174.569 175.510 0.404 0.000 1.381 93 N CA -0.245 52.842 53.050 0.061 0.000 0.797 93 N CB 1.018 39.389 38.487 -0.194 0.000 1.523 93 N HN -0.160 nan 8.380 nan 0.000 0.518 94 T N -1.411 113.201 114.554 0.097 0.000 2.889 94 T HA 0.537 4.887 4.350 0.000 0.000 0.291 94 T C -2.259 172.450 174.700 0.014 0.000 0.995 94 T CA -1.089 60.962 62.100 -0.083 0.000 1.092 94 T CB 0.866 69.582 68.868 -0.254 0.000 0.954 94 T HN 0.548 nan 8.240 nan 0.000 0.506 95 P HA 0.227 nan 4.420 nan 0.000 0.282 95 P C -1.049 176.230 177.300 -0.034 0.000 1.249 95 P CA -0.741 62.308 63.100 -0.085 0.000 0.806 95 P CB 0.490 32.163 31.700 -0.045 0.000 0.984 96 Y N 1.230 121.394 120.300 -0.228 0.000 2.640 96 Y HA 0.126 4.677 4.550 0.000 0.000 0.355 96 Y C 1.545 177.118 175.900 -0.546 0.000 1.088 96 Y CA -0.601 57.158 58.100 -0.568 0.000 1.443 96 Y CB -1.215 37.078 38.460 -0.279 0.000 1.224 96 Y HN 0.269 nan 8.280 nan 0.000 0.516 97 T N -0.354 113.873 114.554 -0.545 0.000 2.899 97 T HA 0.643 4.994 4.350 0.000 0.000 0.284 97 T C -0.384 174.250 174.700 -0.110 0.000 1.004 97 T CA -0.633 61.376 62.100 -0.152 0.000 1.043 97 T CB 1.044 69.940 68.868 0.046 0.000 1.013 97 T HN 0.149 nan 8.240 nan 0.000 0.518 98 F N 0.182 120.237 119.950 0.175 0.000 2.425 98 F HA 0.613 5.141 4.527 0.000 0.000 0.331 98 F C 1.285 177.193 175.800 0.179 0.000 1.085 98 F CA -0.559 57.561 58.000 0.201 0.000 1.028 98 F CB 1.283 40.338 39.000 0.092 0.000 1.177 98 F HN 0.955 nan 8.300 nan 0.000 0.487 99 G N 0.271 109.313 108.800 0.403 0.000 2.599 99 G HA2 0.371 4.332 3.960 0.000 0.000 0.264 99 G HA3 0.371 4.332 3.960 0.000 0.000 0.264 99 G C 0.973 176.062 174.900 0.315 0.000 1.200 99 G CA -0.292 44.977 45.100 0.282 0.000 0.896 99 G HN 0.932 nan 8.290 nan 0.000 0.536 100 G N -1.132 107.788 108.800 0.200 0.000 2.559 100 G HA2 0.446 4.406 3.960 0.000 0.000 0.216 100 G HA3 0.446 4.406 3.960 0.000 0.000 0.216 100 G C 1.053 175.986 174.900 0.055 0.000 1.126 100 G CA 0.983 46.178 45.100 0.159 0.000 0.778 100 G HN 1.973 nan 8.290 nan 0.000 0.543 101 G N -2.066 106.693 108.800 -0.068 0.000 2.655 101 G HA2 0.198 4.158 3.960 0.000 0.000 0.680 101 G HA3 0.198 4.158 3.960 0.000 0.000 0.680 101 G C -0.608 174.218 174.900 -0.124 0.000 1.302 101 G CA -0.319 44.546 45.100 -0.391 0.000 0.872 101 G HN 0.774 nan 8.290 nan 0.000 0.540 102 T N 1.022 115.508 114.554 -0.114 0.000 3.335 102 T HA 0.419 4.769 4.350 0.000 0.000 0.321 102 T C -0.235 174.518 174.700 0.089 0.000 0.960 102 T CA -0.716 61.409 62.100 0.041 0.000 1.034 102 T CB 1.418 70.355 68.868 0.115 0.000 1.040 102 T HN 0.622 nan 8.240 nan 0.000 0.454 103 K N 3.078 123.527 120.400 0.082 0.000 2.292 103 K HA 0.312 4.632 4.320 0.000 0.000 0.290 103 K C -0.654 176.039 176.600 0.156 0.000 1.083 103 K CA -0.728 55.633 56.287 0.122 0.000 0.918 103 K CB 0.443 33.003 32.500 0.101 0.000 1.089 103 K HN 0.269 nan 8.250 nan 0.000 0.473 104 L N 4.461 125.815 121.223 0.219 0.000 2.264 104 L HA 0.295 4.635 4.340 0.000 0.000 0.287 104 L C -0.248 176.778 176.870 0.261 0.000 1.039 104 L CA -0.043 54.924 54.840 0.210 0.000 0.829 104 L CB 0.951 43.142 42.059 0.221 0.000 1.211 104 L HN 0.553 nan 8.230 nan 0.000 0.427 105 E N 4.585 124.917 120.200 0.220 0.000 2.250 105 E HA 0.380 4.730 4.350 0.000 0.000 0.269 105 E C -1.060 175.654 176.600 0.190 0.000 1.018 105 E CA -0.751 55.796 56.400 0.244 0.000 0.873 105 E CB 1.408 31.261 29.700 0.255 0.000 1.134 105 E HN 0.674 nan 8.360 nan 0.000 0.403 106 I N 3.699 124.355 120.570 0.144 0.000 2.330 106 I HA 0.131 4.301 4.170 0.000 0.000 0.289 106 I C -0.047 176.057 176.117 -0.021 0.000 1.001 106 I CA -0.787 60.546 61.300 0.056 0.000 1.193 106 I CB 1.299 39.310 38.000 0.018 0.000 1.345 106 I HN 0.403 nan 8.210 nan 0.000 0.461 107 K N 7.903 128.308 120.400 0.009 0.000 2.447 107 K HA 0.149 4.469 4.320 0.000 0.000 0.281 107 K C -0.318 176.171 176.600 -0.185 0.000 1.031 107 K CA 0.380 56.657 56.287 -0.017 0.000 1.019 107 K CB 0.503 33.028 32.500 0.041 0.000 0.918 107 K HN 0.632 nan 8.250 nan 0.000 0.476 108 R N 2.699 122.960 120.500 -0.398 0.000 2.781 108 R HA 0.583 4.924 4.340 0.000 0.000 0.269 108 R C -1.264 174.871 176.300 -0.276 0.000 1.025 108 R CA -0.637 55.219 56.100 -0.406 0.000 0.914 108 R CB 1.163 31.088 30.300 -0.626 0.000 1.236 108 R HN 0.680 nan 8.270 nan 0.000 0.465 109 A N 1.731 124.475 122.820 -0.127 0.000 2.445 109 A HA 0.195 4.515 4.320 0.000 0.000 0.242 109 A C -0.612 177.045 177.584 0.123 0.000 1.075 109 A CA -0.025 52.020 52.037 0.013 0.000 0.777 109 A CB -0.022 18.985 19.000 0.012 0.000 1.013 109 A HN 0.694 nan 8.150 nan 0.000 0.493 110 D N 0.203 120.743 120.400 0.233 0.000 2.400 110 D HA 0.480 5.120 4.640 0.000 0.000 0.238 110 D C 0.142 176.609 176.300 0.278 0.000 1.157 110 D CA 1.512 55.720 54.000 0.348 0.000 0.889 110 D CB 0.848 41.798 40.800 0.250 0.000 1.199 110 D HN 0.814 nan 8.370 nan 0.000 0.436 111 A N 0.505 123.540 122.820 0.359 0.000 2.547 111 A HA 0.707 5.028 4.320 0.000 0.000 0.297 111 A C -0.786 176.971 177.584 0.289 0.000 1.056 111 A CA -0.663 51.532 52.037 0.263 0.000 0.688 111 A CB 1.432 20.553 19.000 0.202 0.000 1.282 111 A HN 0.565 nan 8.150 nan 0.000 0.400 112 A N 2.765 125.707 122.820 0.203 0.000 2.322 112 A HA 0.800 5.120 4.320 0.000 0.000 0.269 112 A C -2.413 175.213 177.584 0.070 0.000 1.094 112 A CA -1.578 50.542 52.037 0.139 0.000 0.807 112 A CB -0.101 18.978 19.000 0.132 0.000 1.047 112 A HN 0.583 nan 8.150 nan 0.000 0.487 113 P HA 0.112 nan 4.420 nan 0.000 0.281 113 P C -0.272 177.057 177.300 0.047 0.000 1.286 113 P CA 0.249 63.374 63.100 0.043 0.000 0.772 113 P CB 0.665 32.258 31.700 -0.178 0.000 0.862 114 T N 2.808 117.414 114.554 0.086 0.000 2.747 114 T HA 0.346 4.696 4.350 0.000 0.000 0.301 114 T C 0.056 174.799 174.700 0.073 0.000 0.952 114 T CA -0.516 61.621 62.100 0.062 0.000 0.983 114 T CB -0.277 68.626 68.868 0.059 0.000 0.930 114 T HN 0.265 nan 8.240 nan 0.000 0.494 115 V N 3.698 123.637 119.914 0.041 0.000 2.713 115 V HA 0.966 5.086 4.120 0.000 0.000 0.307 115 V C -0.503 175.609 176.094 0.030 0.000 1.052 115 V CA -0.407 61.918 62.300 0.042 0.000 0.967 115 V CB 1.835 33.646 31.823 -0.020 0.000 1.019 115 V HN 1.149 nan 8.190 nan 0.000 0.459 116 S N 5.515 121.245 115.700 0.050 0.000 2.537 116 S HA 0.737 5.208 4.470 0.000 0.000 0.270 116 S C -0.886 173.633 174.600 -0.135 0.000 1.142 116 S CA -0.580 57.586 58.200 -0.057 0.000 0.870 116 S CB 1.545 64.739 63.200 -0.009 0.000 1.112 116 S HN 1.448 nan 8.310 nan 0.000 0.466 117 I N 1.160 121.530 120.570 -0.334 0.000 2.689 117 I HA 0.810 4.980 4.170 0.000 0.000 0.299 117 I C -2.097 173.719 176.117 -0.501 0.000 1.059 117 I CA -1.350 59.839 61.300 -0.186 0.000 1.055 117 I CB 1.508 39.560 38.000 0.087 0.000 1.243 117 I HN 0.751 nan 8.210 nan 0.000 0.425 118 F N 6.542 126.521 119.950 0.048 0.000 2.547 118 F HA 0.589 5.116 4.527 0.000 0.000 0.316 118 F C -2.281 173.382 175.800 -0.229 0.000 1.121 118 F CA -1.984 55.962 58.000 -0.089 0.000 0.911 118 F CB 1.625 40.580 39.000 -0.074 0.000 1.179 118 F HN 0.254 nan 8.300 nan 0.000 0.443 119 P HA 0.245 nan 4.420 nan 0.000 0.275 119 P C -2.699 174.411 177.300 -0.316 0.000 1.266 119 P CA -1.610 61.070 63.100 -0.700 0.000 0.793 119 P CB 0.044 31.071 31.700 -1.122 0.000 1.074 120 P HA 0.045 nan 4.420 nan 0.000 0.271 120 P C 0.050 177.203 177.300 -0.245 0.000 1.216 120 P CA 0.160 63.047 63.100 -0.354 0.000 0.776 120 P CB 0.069 31.410 31.700 -0.598 0.000 0.881 121 S N 1.238 116.834 115.700 -0.174 0.000 2.549 121 S HA 0.023 4.493 4.470 0.000 0.000 0.286 121 S C 1.211 175.744 174.600 -0.111 0.000 1.314 121 S CA -0.093 58.036 58.200 -0.118 0.000 1.062 121 S CB 0.075 63.220 63.200 -0.091 0.000 0.865 121 S HN 0.402 nan 8.310 nan 0.000 0.498 122 S N 2.764 118.418 115.700 -0.076 0.000 2.392 122 S HA -0.240 4.230 4.470 0.000 0.000 0.232 122 S C 1.531 176.100 174.600 -0.052 0.000 1.041 122 S CA 1.830 59.997 58.200 -0.054 0.000 1.026 122 S CB -0.647 62.534 63.200 -0.032 0.000 0.845 122 S HN 0.884 nan 8.310 nan 0.000 0.465 123 E N 1.154 121.322 120.200 -0.053 0.000 2.077 123 E HA -0.169 4.181 4.350 0.000 0.000 0.193 123 E C 2.284 178.850 176.600 -0.056 0.000 0.989 123 E CA 1.164 57.536 56.400 -0.047 0.000 0.800 123 E CB -0.212 29.462 29.700 -0.043 0.000 0.746 123 E HN 0.627 nan 8.360 nan 0.000 0.452 124 Q N 0.411 120.164 119.800 -0.079 0.000 2.119 124 Q HA -0.123 4.218 4.340 0.000 0.000 0.201 124 Q C 2.091 178.036 176.000 -0.091 0.000 0.972 124 Q CA 0.781 56.531 55.803 -0.089 0.000 0.847 124 Q CB -0.045 28.623 28.738 -0.117 0.000 0.903 124 Q HN 0.309 nan 8.270 nan 0.000 0.433 125 L N 0.612 121.773 121.223 -0.103 0.000 2.263 125 L HA -0.211 4.129 4.340 0.000 0.000 0.216 125 L C 2.409 179.256 176.870 -0.038 0.000 1.111 125 L CA 1.728 56.519 54.840 -0.082 0.000 0.773 125 L CB -0.520 41.499 42.059 -0.066 0.000 0.906 125 L HN 0.490 nan 8.230 nan 0.000 0.439 126 T N -5.167 109.367 114.554 -0.033 0.000 3.054 126 T HA -0.052 4.298 4.350 0.000 0.000 0.259 126 T C 1.899 176.587 174.700 -0.020 0.000 1.092 126 T CA 0.669 62.758 62.100 -0.019 0.000 1.121 126 T CB -0.144 68.714 68.868 -0.016 0.000 0.912 126 T HN 0.411 nan 8.240 nan 0.000 0.489 127 S N 1.168 116.850 115.700 -0.029 0.000 2.481 127 S HA 0.337 4.807 4.470 0.000 0.000 0.231 127 S C 1.818 176.404 174.600 -0.022 0.000 0.996 127 S CA 0.381 58.566 58.200 -0.026 0.000 0.942 127 S CB -0.814 62.365 63.200 -0.034 0.000 0.768 127 S HN 1.389 nan 8.310 nan 0.000 0.520 128 G N -0.280 108.506 108.800 -0.022 0.000 2.215 128 G HA2 0.255 4.216 3.960 0.000 0.000 0.198 128 G HA3 0.255 4.216 3.960 0.000 0.000 0.198 128 G C 0.094 174.981 174.900 -0.022 0.000 1.047 128 G CA -0.353 44.739 45.100 -0.013 0.000 0.747 128 G HN 1.266 nan 8.290 nan 0.000 0.495 129 G N -1.454 107.320 108.800 -0.044 0.000 2.704 129 G HA2 0.998 4.958 3.960 0.000 0.000 0.293 129 G HA3 0.998 4.958 3.960 0.000 0.000 0.293 129 G C -0.756 174.072 174.900 -0.119 0.000 1.421 129 G CA 0.248 45.309 45.100 -0.064 0.000 0.870 129 G HN 1.851 nan 8.290 nan 0.000 0.492 130 A N 0.350 123.076 122.820 -0.157 0.000 2.442 130 A HA 0.761 5.081 4.320 0.000 0.000 0.284 130 A C -0.519 176.899 177.584 -0.277 0.000 1.058 130 A CA -0.440 51.414 52.037 -0.305 0.000 0.738 130 A CB 1.563 20.305 19.000 -0.431 0.000 1.242 130 A HN 0.920 nan 8.150 nan 0.000 0.421 131 S N 1.318 116.853 115.700 -0.275 0.000 2.474 131 S HA 0.514 4.984 4.470 0.000 0.000 0.321 131 S C -0.215 174.242 174.600 -0.238 0.000 1.080 131 S CA -0.378 57.683 58.200 -0.232 0.000 1.106 131 S CB 1.061 64.160 63.200 -0.168 0.000 0.984 131 S HN 0.645 nan 8.310 nan 0.000 0.464 132 V N 4.811 124.567 119.914 -0.264 0.000 2.407 132 V HA 0.482 4.603 4.120 0.000 0.000 0.278 132 V C 0.105 176.160 176.094 -0.065 0.000 1.037 132 V CA -0.501 61.717 62.300 -0.136 0.000 0.900 132 V CB 1.318 33.058 31.823 -0.139 0.000 0.983 132 V HN 0.583 nan 8.190 nan 0.000 0.459 133 V N 3.910 123.898 119.914 0.124 0.000 2.815 133 V HA 0.608 4.728 4.120 0.000 0.000 0.314 133 V C -0.448 175.780 176.094 0.223 0.000 1.064 133 V CA -0.447 61.910 62.300 0.095 0.000 0.952 133 V CB 2.146 33.845 31.823 -0.207 0.000 1.020 133 V HN 1.020 nan 8.190 nan 0.000 0.439 134 c N 4.661 123.282 118.600 0.035 0.000 2.642 134 c HA 0.689 5.259 4.570 0.000 0.000 0.344 134 c C -1.405 172.604 174.090 -0.136 0.000 1.110 134 c CA -0.763 55.553 56.329 -0.021 0.000 1.298 134 c CB 0.304 42.769 42.510 -0.075 0.000 1.827 134 c HN 0.661 nan 8.230 nan 0.000 0.467 135 F N 6.568 126.640 119.950 0.204 0.000 2.411 135 F HA 0.531 5.058 4.527 0.001 0.000 0.352 135 F C 0.332 176.178 175.800 0.076 0.000 1.123 135 F CA -1.026 57.054 58.000 0.134 0.000 1.044 135 F CB 1.283 40.395 39.000 0.186 0.000 1.135 135 F HN 0.272 nan 8.300 nan 0.000 0.461 136 L N 4.689 126.049 121.223 0.229 0.000 2.556 136 L HA 0.270 4.611 4.340 0.000 0.000 0.245 136 L C -0.138 176.895 176.870 0.271 0.000 1.174 136 L CA -0.193 54.747 54.840 0.166 0.000 1.117 136 L CB -0.801 41.284 42.059 0.043 0.000 1.409 136 L HN 0.553 nan 8.230 nan 0.000 0.411 137 N N 2.208 121.033 118.700 0.208 0.000 2.518 137 N HA 0.009 4.750 4.740 0.000 0.000 0.266 137 N C 0.278 175.871 175.510 0.138 0.000 1.196 137 N CA -0.033 53.104 53.050 0.145 0.000 0.947 137 N CB 0.539 39.070 38.487 0.073 0.000 1.098 137 N HN 0.367 nan 8.380 nan 0.000 0.450 138 N N -0.469 118.258 118.700 0.045 0.000 2.756 138 N HA -0.204 4.536 4.740 0.000 0.000 0.248 138 N C -1.065 174.483 175.510 0.062 0.000 1.062 138 N CA 0.484 53.536 53.050 0.003 0.000 0.696 138 N CB -1.510 36.986 38.487 0.016 0.000 0.946 138 N HN 0.491 nan 8.380 nan 0.000 0.548 139 F N -1.737 118.248 119.950 0.057 0.000 2.509 139 F HA 0.842 5.369 4.527 0.001 0.000 0.334 139 F C -0.171 175.764 175.800 0.225 0.000 1.060 139 F CA -1.376 56.631 58.000 0.011 0.000 0.997 139 F CB 1.048 39.853 39.000 -0.325 0.000 1.271 139 F HN -0.000 nan 8.300 nan 0.000 0.488 140 Y N 1.565 122.116 120.300 0.418 0.000 2.424 140 Y HA 0.413 4.963 4.550 0.000 0.000 0.323 140 Y C -2.995 173.224 175.900 0.532 0.000 1.174 140 Y CA -2.182 56.173 58.100 0.425 0.000 1.060 140 Y CB 2.096 40.679 38.460 0.205 0.000 1.314 140 Y HN 0.540 nan 8.280 nan 0.000 0.439 141 P HA 0.099 nan 4.420 nan 0.000 0.275 141 P C -0.147 177.247 177.300 0.156 0.000 1.266 141 P CA -0.101 62.649 63.100 -0.584 0.000 0.793 141 P CB 1.384 32.827 31.700 -0.428 0.000 1.074 142 K N -0.136 120.217 120.400 -0.079 0.000 2.211 142 K HA -0.136 4.184 4.320 0.000 0.000 0.203 142 K C 0.439 177.191 176.600 0.253 0.000 1.050 142 K CA 0.743 57.035 56.287 0.008 0.000 0.945 142 K CB -0.540 31.523 32.500 -0.728 0.000 0.732 142 K HN 0.437 nan 8.250 nan 0.000 0.451 143 D N 0.768 121.213 120.400 0.074 0.000 2.493 143 D HA 0.098 4.738 4.640 0.000 0.000 0.240 143 D C -0.621 175.768 176.300 0.147 0.000 1.142 143 D CA 0.609 54.642 54.000 0.054 0.000 0.872 143 D CB 0.356 41.139 40.800 -0.028 0.000 1.173 143 D HN 0.240 nan 8.370 nan 0.000 0.467 144 I N 2.546 123.204 120.570 0.147 0.000 2.763 144 I HA 0.304 4.474 4.170 0.000 0.000 0.292 144 I C -2.105 174.052 176.117 0.067 0.000 1.610 144 I CA -0.741 60.587 61.300 0.047 0.000 1.002 144 I CB 1.697 39.505 38.000 -0.320 0.000 1.416 144 I HN 0.358 nan 8.210 nan 0.000 0.479 145 N N 4.805 123.496 118.700 -0.015 0.000 2.371 145 N HA 0.659 5.400 4.740 0.000 0.000 0.291 145 N C -1.640 173.822 175.510 -0.081 0.000 1.053 145 N CA -0.387 52.656 53.050 -0.013 0.000 0.870 145 N CB 2.505 40.998 38.487 0.010 0.000 1.503 145 N HN 0.500 nan 8.380 nan 0.000 0.485 146 V N 1.376 121.226 119.914 -0.108 0.000 2.555 146 V HA 0.776 4.896 4.120 0.000 0.000 0.302 146 V C -0.944 175.047 176.094 -0.171 0.000 1.038 146 V CA -0.655 61.529 62.300 -0.193 0.000 0.887 146 V CB 1.518 33.167 31.823 -0.291 0.000 0.991 146 V HN 0.642 nan 8.190 nan 0.000 0.434 147 K N 3.681 123.959 120.400 -0.204 0.000 2.397 147 K HA 0.422 4.742 4.320 0.000 0.000 0.253 147 K C -1.705 174.791 176.600 -0.172 0.000 0.932 147 K CA -0.580 55.638 56.287 -0.115 0.000 0.795 147 K CB 1.870 34.343 32.500 -0.044 0.000 1.159 147 K HN 0.767 nan 8.250 nan 0.000 0.424 148 W N 3.014 124.302 121.300 -0.019 0.000 2.416 148 W HA 0.260 4.920 4.660 0.000 0.000 0.318 148 W C -0.165 176.329 176.519 -0.042 0.000 1.150 148 W CA -0.475 56.860 57.345 -0.016 0.000 1.392 148 W CB 1.034 30.499 29.460 0.008 0.000 1.311 148 W HN 0.351 nan 8.180 nan 0.000 0.436 149 K N 4.776 125.256 120.400 0.133 0.000 2.292 149 K HA 0.225 4.545 4.320 0.000 0.000 0.270 149 K C 0.839 177.430 176.600 -0.015 0.000 1.062 149 K CA -0.424 55.881 56.287 0.030 0.000 0.916 149 K CB 1.339 33.821 32.500 -0.029 0.000 1.166 149 K HN 0.519 nan 8.250 nan 0.000 0.458 150 I N 1.404 121.925 120.570 -0.081 0.000 2.473 150 I HA -0.175 3.995 4.170 0.000 0.000 0.167 150 I C 0.339 176.238 176.117 -0.363 0.000 1.039 150 I CA 1.148 62.272 61.300 -0.293 0.000 1.354 150 I CB 0.387 38.161 38.000 -0.377 0.000 1.170 150 I HN 0.601 nan 8.210 nan 0.000 0.421 151 D N 1.031 121.235 120.400 -0.325 0.000 2.934 151 D HA 0.205 4.845 4.640 0.000 0.000 0.237 151 D C 0.688 176.906 176.300 -0.137 0.000 1.158 151 D CA 0.939 54.808 54.000 -0.218 0.000 0.971 151 D CB -0.219 40.516 40.800 -0.109 0.000 1.123 151 D HN 0.764 nan 8.370 nan 0.000 0.467 152 G N 0.524 109.245 108.800 -0.132 0.000 2.179 152 G HA2 -0.260 3.701 3.960 0.000 0.000 0.260 152 G HA3 -0.260 3.701 3.960 0.000 0.000 0.260 152 G C 0.409 175.266 174.900 -0.071 0.000 0.977 152 G CA 0.171 45.219 45.100 -0.087 0.000 0.641 152 G HN 0.394 nan 8.290 nan 0.000 0.533 153 S N 0.001 115.651 115.700 -0.084 0.000 2.473 153 S HA 0.530 5.000 4.470 0.000 0.000 0.307 153 S C -0.144 174.425 174.600 -0.052 0.000 1.094 153 S CA -0.592 57.569 58.200 -0.064 0.000 1.070 153 S CB 2.280 65.440 63.200 -0.067 0.000 1.019 153 S HN 0.489 nan 8.310 nan 0.000 0.480 154 E N 2.134 122.319 120.200 -0.025 0.000 2.415 154 E HA 0.098 4.448 4.350 0.000 0.000 0.263 154 E C -0.073 176.531 176.600 0.008 0.000 0.995 154 E CA 0.073 56.475 56.400 0.004 0.000 0.915 154 E CB 0.535 30.239 29.700 0.007 0.000 0.951 154 E HN 0.463 nan 8.360 nan 0.000 0.449 155 R N 2.760 123.288 120.500 0.046 0.000 2.628 155 R HA 0.129 4.470 4.340 0.000 0.000 0.288 155 R C -0.909 175.443 176.300 0.087 0.000 0.980 155 R CA -0.495 55.627 56.100 0.038 0.000 0.891 155 R CB 0.876 31.181 30.300 0.008 0.000 1.188 155 R HN 0.485 nan 8.270 nan 0.000 0.450 156 Q N 1.028 120.862 119.800 0.058 0.000 2.086 156 Q HA 0.327 4.668 4.340 0.000 0.000 0.220 156 Q C -0.811 175.215 176.000 0.045 0.000 0.792 156 Q CA -0.492 55.357 55.803 0.076 0.000 1.062 156 Q CB 0.317 29.095 28.738 0.068 0.000 1.198 156 Q HN 0.312 nan 8.270 nan 0.000 0.466 157 N N 1.433 120.142 118.700 0.015 0.000 2.455 157 N HA 0.483 5.223 4.740 0.000 0.000 0.280 157 N C 0.362 175.855 175.510 -0.029 0.000 1.055 157 N CA 0.828 53.877 53.050 -0.002 0.000 0.961 157 N CB 1.256 39.739 38.487 -0.007 0.000 1.121 157 N HN 0.448 nan 8.380 nan 0.000 0.476 158 G N 1.336 110.124 108.800 -0.021 0.000 2.314 158 G HA2 -0.194 3.766 3.960 0.000 0.000 0.292 158 G HA3 -0.194 3.766 3.960 0.000 0.000 0.292 158 G C -0.530 174.328 174.900 -0.069 0.000 1.059 158 G CA 0.187 45.262 45.100 -0.041 0.000 0.982 158 G HN 0.430 nan 8.290 nan 0.000 0.505 159 V N 0.573 120.474 119.914 -0.022 0.000 2.417 159 V HA 0.668 4.789 4.120 0.000 0.000 0.291 159 V C 0.222 176.347 176.094 0.052 0.000 1.024 159 V CA -0.836 61.467 62.300 0.005 0.000 0.861 159 V CB 1.683 33.577 31.823 0.118 0.000 0.985 159 V HN 0.314 nan 8.190 nan 0.000 0.436 160 L N 5.783 127.034 121.223 0.047 0.000 2.313 160 L HA 0.583 4.923 4.340 0.000 0.000 0.283 160 L C -0.073 176.837 176.870 0.067 0.000 1.013 160 L CA -0.039 54.836 54.840 0.059 0.000 0.816 160 L CB 1.533 43.613 42.059 0.035 0.000 1.236 160 L HN 0.534 nan 8.230 nan 0.000 0.419 161 N N 1.527 120.273 118.700 0.077 0.000 2.321 161 N HA 0.602 5.342 4.740 0.000 0.000 0.299 161 N C -1.061 174.466 175.510 0.028 0.000 1.048 161 N CA -0.423 52.625 53.050 -0.003 0.000 0.836 161 N CB 2.316 40.795 38.487 -0.012 0.000 1.269 161 N HN 0.464 nan 8.380 nan 0.000 0.486 162 S N 0.724 116.346 115.700 -0.130 0.000 2.569 162 S HA 0.797 5.267 4.470 0.000 0.000 0.280 162 S C -1.940 172.584 174.600 -0.127 0.000 1.111 162 S CA -0.642 57.598 58.200 0.066 0.000 0.887 162 S CB 0.691 63.960 63.200 0.115 0.000 1.095 162 S HN 0.449 nan 8.310 nan 0.000 0.476 163 W N 1.068 122.435 121.300 0.112 0.000 3.033 163 W HA 0.569 5.230 4.660 0.000 0.000 0.336 163 W C 0.426 177.012 176.519 0.112 0.000 1.173 163 W CA -0.722 56.694 57.345 0.118 0.000 1.185 163 W CB 0.454 29.967 29.460 0.089 0.000 1.425 163 W HN 0.756 nan 8.180 nan 0.000 0.536 164 T N -2.397 112.366 114.554 0.349 0.000 2.902 164 T HA 0.581 4.932 4.350 0.000 0.000 0.287 164 T C -0.776 174.094 174.700 0.284 0.000 1.048 164 T CA -0.225 62.017 62.100 0.236 0.000 0.941 164 T CB 1.529 70.476 68.868 0.131 0.000 1.432 164 T HN 0.327 nan 8.240 nan 0.000 0.586 165 D N -1.126 119.379 120.400 0.174 0.000 2.392 165 D HA 0.282 4.922 4.640 0.000 0.000 0.246 165 D C -0.474 175.708 176.300 -0.197 0.000 1.013 165 D CA -0.605 53.478 54.000 0.139 0.000 0.993 165 D CB 1.406 42.321 40.800 0.191 0.000 1.219 165 D HN 0.560 nan 8.370 nan 0.000 0.538 166 Q N 1.256 120.735 119.800 -0.535 0.000 2.283 166 Q HA -0.045 4.296 4.340 0.000 0.000 0.301 166 Q C -0.340 175.171 176.000 -0.815 0.000 1.063 166 Q CA 0.546 55.796 55.803 -0.922 0.000 0.952 166 Q CB 0.539 28.686 28.738 -0.985 0.000 1.166 166 Q HN 0.445 nan 8.270 nan 0.000 0.381 167 D N 0.744 120.819 120.400 -0.541 0.000 2.378 167 D HA -0.054 4.586 4.640 0.000 0.000 0.238 167 D C 0.637 176.743 176.300 -0.323 0.000 1.180 167 D CA 0.400 54.199 54.000 -0.334 0.000 0.895 167 D CB 0.967 41.633 40.800 -0.224 0.000 1.192 167 D HN 0.652 nan 8.370 nan 0.000 0.438 168 S N 2.511 118.139 115.700 -0.120 0.000 2.395 168 S HA -0.128 4.342 4.470 0.000 0.000 0.225 168 S C 1.456 176.056 174.600 -0.000 0.000 1.027 168 S CA 0.707 58.923 58.200 0.027 0.000 0.965 168 S CB 0.101 63.361 63.200 0.100 0.000 0.812 168 S HN 0.434 nan 8.310 nan 0.000 0.482 169 K N 1.894 122.269 120.400 -0.041 0.000 2.121 169 K HA 0.127 4.448 4.320 0.000 0.000 0.203 169 K C 1.558 178.114 176.600 -0.073 0.000 1.041 169 K CA 1.155 57.418 56.287 -0.040 0.000 0.969 169 K CB -0.238 32.242 32.500 -0.032 0.000 0.799 169 K HN 0.515 nan 8.250 nan 0.000 0.456 170 D N -0.702 119.633 120.400 -0.107 0.000 2.379 170 D HA 0.084 4.724 4.640 0.000 0.000 0.208 170 D C -0.306 175.873 176.300 -0.201 0.000 1.065 170 D CA 0.036 53.958 54.000 -0.130 0.000 0.848 170 D CB 0.321 41.061 40.800 -0.101 0.000 0.949 170 D HN -0.048 nan 8.370 nan 0.000 0.509 171 S N -0.785 114.756 115.700 -0.264 0.000 3.561 171 S HA -0.171 4.299 4.470 0.000 0.000 0.318 171 S C 0.567 174.917 174.600 -0.416 0.000 1.181 171 S CA 0.990 58.964 58.200 -0.376 0.000 0.916 171 S CB -2.648 60.352 63.200 -0.334 0.000 0.966 171 S HN 0.851 nan 8.310 nan 0.000 0.550 172 T N -1.623 112.714 114.554 -0.361 0.000 2.893 172 T HA 0.796 5.146 4.350 0.000 0.000 0.279 172 T C -0.234 174.135 174.700 -0.552 0.000 0.991 172 T CA -0.606 61.312 62.100 -0.303 0.000 0.950 172 T CB 0.979 69.764 68.868 -0.139 0.000 1.223 172 T HN 0.179 nan 8.240 nan 0.000 0.585 173 Y N -1.282 118.820 120.300 -0.331 0.000 2.633 173 Y HA 0.710 5.260 4.550 0.000 0.000 0.339 173 Y C 0.321 175.904 175.900 -0.528 0.000 1.045 173 Y CA -0.947 56.901 58.100 -0.420 0.000 1.098 173 Y CB 2.583 40.730 38.460 -0.521 0.000 1.296 173 Y HN 0.776 nan 8.280 nan 0.000 0.494 174 S N 1.576 117.242 115.700 -0.057 0.000 2.564 174 S HA 0.719 5.189 4.470 0.000 0.000 0.274 174 S C -1.492 173.204 174.600 0.160 0.000 1.124 174 S CA -0.850 57.369 58.200 0.031 0.000 0.869 174 S CB 1.924 65.145 63.200 0.035 0.000 1.105 174 S HN 0.624 nan 8.310 nan 0.000 0.472 175 M N 2.146 121.850 119.600 0.173 0.000 2.484 175 M HA 0.643 5.123 4.480 0.000 0.000 0.289 175 M C -1.599 174.712 176.300 0.019 0.000 1.206 175 M CA -0.377 54.887 55.300 -0.060 0.000 0.892 175 M CB 2.085 34.423 32.600 -0.436 0.000 1.712 175 M HN 0.620 nan 8.290 nan 0.000 0.462 176 S N 2.449 118.130 115.700 -0.031 0.000 2.552 176 S HA 0.616 5.087 4.470 0.000 0.000 0.314 176 S C -1.333 173.243 174.600 -0.040 0.000 1.099 176 S CA -0.448 57.812 58.200 0.099 0.000 1.070 176 S CB 1.725 65.092 63.200 0.279 0.000 0.998 176 S HN 0.740 nan 8.310 nan 0.000 0.474 177 S N 3.225 118.916 115.700 -0.016 0.000 2.449 177 S HA 0.693 5.163 4.470 0.000 0.000 0.310 177 S C -0.881 173.861 174.600 0.236 0.000 1.096 177 S CA -0.329 57.932 58.200 0.102 0.000 1.095 177 S CB 1.056 64.317 63.200 0.102 0.000 1.007 177 S HN 0.784 nan 8.310 nan 0.000 0.474 178 T N 5.482 120.135 114.554 0.165 0.000 2.864 178 T HA 0.360 4.710 4.350 0.000 0.000 0.299 178 T C -1.133 173.474 174.700 -0.155 0.000 1.011 178 T CA -0.391 61.720 62.100 0.018 0.000 0.975 178 T CB 0.835 69.681 68.868 -0.036 0.000 0.962 178 T HN 0.515 nan 8.240 nan 0.000 0.448 179 L N 4.691 125.607 121.223 -0.513 0.000 2.257 179 L HA 0.565 4.905 4.340 0.000 0.000 0.290 179 L C -0.194 176.426 176.870 -0.417 0.000 1.044 179 L CA 0.134 54.569 54.840 -0.676 0.000 0.810 179 L CB 0.601 41.807 42.059 -1.421 0.000 1.193 179 L HN 0.504 nan 8.230 nan 0.000 0.425 180 T N 6.571 120.978 114.554 -0.245 0.000 2.756 180 T HA 0.647 4.997 4.350 0.000 0.000 0.290 180 T C -0.186 174.444 174.700 -0.117 0.000 0.985 180 T CA -0.243 61.757 62.100 -0.167 0.000 0.955 180 T CB 0.739 69.540 68.868 -0.112 0.000 0.930 180 T HN 0.365 nan 8.240 nan 0.000 0.451 181 L N 2.485 123.653 121.223 -0.093 0.000 2.286 181 L HA 0.639 4.980 4.340 0.000 0.000 0.265 181 L C 0.942 177.808 176.870 -0.006 0.000 1.012 181 L CA -0.883 53.946 54.840 -0.018 0.000 0.818 181 L CB 1.485 43.581 42.059 0.062 0.000 1.337 181 L HN 0.669 nan 8.230 nan 0.000 0.438 182 T N -2.966 111.607 114.554 0.031 0.000 2.910 182 T HA 0.181 4.531 4.350 0.000 0.000 0.293 182 T C 0.949 175.687 174.700 0.065 0.000 1.015 182 T CA -0.626 61.491 62.100 0.029 0.000 1.094 182 T CB 0.983 69.870 68.868 0.033 0.000 0.968 182 T HN 0.661 nan 8.240 nan 0.000 0.521 183 K N 1.266 121.691 120.400 0.041 0.000 2.077 183 K HA -0.289 4.031 4.320 0.000 0.000 0.213 183 K C 1.305 177.981 176.600 0.127 0.000 1.051 183 K CA 2.280 58.610 56.287 0.072 0.000 0.929 183 K CB -0.403 32.117 32.500 0.034 0.000 0.715 183 K HN 0.682 nan 8.250 nan 0.000 0.451 184 D N 0.594 121.046 120.400 0.087 0.000 2.103 184 D HA -0.207 4.433 4.640 0.000 0.000 0.190 184 D C 1.868 178.232 176.300 0.106 0.000 0.997 184 D CA 1.541 55.589 54.000 0.079 0.000 0.833 184 D CB -0.207 40.624 40.800 0.052 0.000 0.961 184 D HN 0.452 nan 8.370 nan 0.000 0.447 185 E N -1.093 119.189 120.200 0.136 0.000 2.110 185 E HA -0.222 4.128 4.350 0.000 0.000 0.193 185 E C 2.120 178.905 176.600 0.308 0.000 0.988 185 E CA 0.601 57.122 56.400 0.201 0.000 0.804 185 E CB -0.199 29.619 29.700 0.197 0.000 0.745 185 E HN 0.356 nan 8.360 nan 0.000 0.458 186 Y N 1.657 122.057 120.300 0.167 0.000 2.224 186 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 186 Y C 1.825 177.854 175.900 0.215 0.000 1.146 186 Y CA 1.712 59.931 58.100 0.198 0.000 1.182 186 Y CB 0.133 38.612 38.460 0.031 0.000 0.983 186 Y HN 0.042 nan 8.280 nan 0.000 0.524 187 E N 0.755 121.033 120.200 0.131 0.000 2.347 187 E HA -0.130 4.221 4.350 0.000 0.000 0.196 187 E C 0.853 177.417 176.600 -0.061 0.000 1.008 187 E CA 0.900 57.315 56.400 0.024 0.000 0.852 187 E CB -0.196 29.553 29.700 0.082 0.000 0.783 187 E HN 0.692 nan 8.360 nan 0.000 0.505 188 R N 0.532 120.972 120.500 -0.100 0.000 2.935 188 R HA 0.282 4.622 4.340 0.000 0.000 0.354 188 R C -0.157 175.736 176.300 -0.678 0.000 1.206 188 R CA -0.199 55.721 56.100 -0.300 0.000 1.082 188 R CB 0.136 30.258 30.300 -0.297 0.000 1.431 188 R HN -0.054 nan 8.270 nan 0.000 0.582 189 H N -0.739 118.285 119.070 -0.077 0.000 3.094 189 H HA 0.184 4.740 4.556 0.000 0.000 0.346 189 H C -0.627 174.593 175.328 -0.179 0.000 1.238 189 H CA -0.917 55.037 56.048 -0.156 0.000 1.209 189 H CB 1.885 31.515 29.762 -0.221 0.000 1.911 189 H HN 0.026 nan 8.280 nan 0.000 0.540 190 N N 0.125 118.755 118.700 -0.116 0.000 2.531 190 N HA -0.038 4.702 4.740 0.000 0.000 0.223 190 N C 0.186 175.576 175.510 -0.200 0.000 1.023 190 N CA 0.544 53.537 53.050 -0.096 0.000 1.124 190 N CB 0.178 38.630 38.487 -0.059 0.000 1.427 190 N HN 0.523 nan 8.380 nan 0.000 0.558 191 S N -0.204 115.332 115.700 -0.272 0.000 2.562 191 S HA 0.191 4.661 4.470 0.000 0.000 0.281 191 S C -1.047 173.176 174.600 -0.628 0.000 1.333 191 S CA -0.245 57.760 58.200 -0.324 0.000 1.052 191 S CB 0.032 63.108 63.200 -0.207 0.000 0.884 191 S HN 0.224 nan 8.310 nan 0.000 0.506 192 Y N 0.597 120.607 120.300 -0.485 0.000 2.346 192 Y HA 0.429 4.979 4.550 0.000 0.000 0.332 192 Y C 0.046 175.822 175.900 -0.206 0.000 0.985 192 Y CA -0.628 57.258 58.100 -0.357 0.000 1.112 192 Y CB 2.598 40.683 38.460 -0.625 0.000 1.170 192 Y HN 0.763 nan 8.280 nan 0.000 0.447 193 T N 2.057 116.667 114.554 0.093 0.000 2.847 193 T HA 0.217 4.567 4.350 0.000 0.000 0.291 193 T C -1.088 173.536 174.700 -0.128 0.000 0.998 193 T CA -0.538 61.563 62.100 0.001 0.000 0.967 193 T CB 0.740 69.569 68.868 -0.066 0.000 0.954 193 T HN 0.726 nan 8.240 nan 0.000 0.441 194 c N 4.796 123.196 118.600 -0.334 0.000 2.225 194 c HA 0.529 5.099 4.570 0.000 0.000 0.328 194 c C 0.352 174.207 174.090 -0.393 0.000 1.187 194 c CA -0.508 55.380 56.329 -0.734 0.000 1.665 194 c CB -1.408 40.617 42.510 -0.807 0.000 2.253 194 c HN 0.984 nan 8.230 nan 0.000 0.497 195 E N 4.622 124.612 120.200 -0.349 0.000 2.145 195 E HA 0.659 5.009 4.350 0.000 0.000 0.270 195 E C -0.815 175.659 176.600 -0.209 0.000 0.906 195 E CA -0.304 55.968 56.400 -0.215 0.000 0.761 195 E CB 1.589 31.198 29.700 -0.151 0.000 1.116 195 E HN 0.869 nan 8.360 nan 0.000 0.408 196 A N 3.422 126.141 122.820 -0.168 0.000 2.342 196 A HA 0.581 4.901 4.320 0.000 0.000 0.323 196 A C -0.698 176.825 177.584 -0.102 0.000 1.125 196 A CA -0.698 51.245 52.037 -0.156 0.000 0.785 196 A CB 1.641 20.530 19.000 -0.184 0.000 1.221 196 A HN 0.585 nan 8.150 nan 0.000 0.463 197 T N 2.041 116.544 114.554 -0.085 0.000 2.809 197 T HA 0.452 4.802 4.350 0.000 0.000 0.296 197 T C -0.010 174.683 174.700 -0.012 0.000 1.015 197 T CA -0.268 61.805 62.100 -0.045 0.000 0.954 197 T CB 0.563 69.404 68.868 -0.045 0.000 0.950 197 T HN 0.756 nan 8.240 nan 0.000 0.450 198 H N 2.392 121.391 119.070 -0.118 0.000 3.348 198 H HA 0.461 5.017 4.556 0.000 0.000 0.199 198 H C 0.731 176.020 175.328 -0.066 0.000 1.596 198 H CA -0.743 55.230 56.048 -0.126 0.000 1.703 198 H CB 1.274 30.953 29.762 -0.139 0.000 1.296 198 H HN 0.545 nan 8.280 nan 0.000 0.970 199 K N -0.210 119.762 120.400 -0.715 0.000 2.402 199 K HA 0.127 4.448 4.320 0.000 0.000 0.204 199 K C 0.277 176.750 176.600 -0.211 0.000 1.056 199 K CA 0.291 56.322 56.287 -0.426 0.000 1.069 199 K CB 0.594 32.789 32.500 -0.507 0.000 0.888 199 K HN 0.453 nan 8.250 nan 0.000 0.546 200 T N -1.224 113.285 114.554 -0.075 0.000 3.044 200 T HA 0.210 4.561 4.350 0.000 0.000 0.250 200 T C 0.248 174.976 174.700 0.048 0.000 1.081 200 T CA -0.292 61.844 62.100 0.061 0.000 1.040 200 T CB 0.476 69.469 68.868 0.208 0.000 0.962 200 T HN -0.064 nan 8.240 nan 0.000 0.506 201 S N -0.175 115.543 115.700 0.029 0.000 2.556 201 S HA 0.451 4.921 4.470 0.000 0.000 0.271 201 S C 0.625 175.224 174.600 -0.001 0.000 1.135 201 S CA -0.642 57.569 58.200 0.019 0.000 0.858 201 S CB 2.044 65.262 63.200 0.029 0.000 1.114 201 S HN 0.105 nan 8.310 nan 0.000 0.468 202 T N 1.003 115.553 114.554 -0.006 0.000 3.057 202 T HA 0.150 4.500 4.350 0.000 0.000 0.254 202 T C 0.224 174.916 174.700 -0.014 0.000 1.094 202 T CA 0.409 62.500 62.100 -0.014 0.000 1.088 202 T CB -0.051 68.809 68.868 -0.012 0.000 0.934 202 T HN 0.485 nan 8.240 nan 0.000 0.497 203 S N 4.421 120.115 115.700 -0.010 0.000 2.420 203 S HA 0.447 4.917 4.470 0.000 0.000 0.313 203 S C -2.510 172.081 174.600 -0.016 0.000 1.079 203 S CA -1.130 57.062 58.200 -0.013 0.000 1.104 203 S CB 1.272 64.466 63.200 -0.010 0.000 0.969 203 S HN 0.406 nan 8.310 nan 0.000 0.471 204 P HA 0.080 nan 4.420 nan 0.000 0.264 204 P C -0.691 176.586 177.300 -0.040 0.000 1.183 204 P CA -0.303 62.776 63.100 -0.035 0.000 0.763 204 P CB 0.289 31.962 31.700 -0.046 0.000 0.807 205 I N 3.424 123.966 120.570 -0.046 0.000 2.471 205 I HA 0.042 4.212 4.170 0.000 0.000 0.286 205 I C 0.518 176.591 176.117 -0.073 0.000 1.079 205 I CA 0.159 61.429 61.300 -0.050 0.000 1.398 205 I CB 0.528 38.499 38.000 -0.049 0.000 1.403 205 I HN 0.098 nan 8.210 nan 0.000 0.530 206 V N 6.917 126.793 119.914 -0.063 0.000 2.604 206 V HA 0.620 4.740 4.120 0.000 0.000 0.305 206 V C -0.086 175.970 176.094 -0.064 0.000 1.043 206 V CA -0.874 61.381 62.300 -0.075 0.000 0.888 206 V CB 1.929 33.715 31.823 -0.061 0.000 0.995 206 V HN 0.510 nan 8.190 nan 0.000 0.429 207 K N 2.977 123.330 120.400 -0.077 0.000 2.581 207 K HA 0.697 5.017 4.320 0.000 0.000 0.249 207 K C -0.983 175.601 176.600 -0.027 0.000 0.966 207 K CA -0.263 55.995 56.287 -0.047 0.000 0.811 207 K CB 2.324 34.789 32.500 -0.057 0.000 1.223 207 K HN 0.978 nan 8.250 nan 0.000 0.438 208 S N 1.312 117.022 115.700 0.017 0.000 2.570 208 S HA 0.777 5.247 4.470 0.000 0.000 0.270 208 S C -0.839 173.833 174.600 0.120 0.000 1.149 208 S CA -1.009 57.214 58.200 0.037 0.000 0.837 208 S CB 1.218 64.389 63.200 -0.048 0.000 1.124 208 S HN 0.414 nan 8.310 nan 0.000 0.465 209 F N 0.253 120.267 119.950 0.107 0.000 2.546 209 F HA 0.765 5.293 4.527 0.000 0.000 0.320 209 F C 0.507 176.391 175.800 0.141 0.000 1.076 209 F CA -1.058 57.005 58.000 0.104 0.000 0.928 209 F CB 1.267 40.332 39.000 0.108 0.000 1.189 209 F HN 0.527 nan 8.300 nan 0.000 0.465 210 N N 1.012 119.842 118.700 0.216 0.000 2.405 210 N HA 0.127 4.867 4.740 0.000 0.000 0.175 210 N C -0.059 175.578 175.510 0.211 0.000 1.051 210 N CA 0.651 53.764 53.050 0.105 0.000 0.899 210 N CB 0.149 38.679 38.487 0.071 0.000 1.000 210 N HN 0.746 nan 8.380 nan 0.000 0.451 211 R N 0.000 120.760 120.500 0.433 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.328 56.100 0.380 0.000 0.921 211 R CB 0.000 30.530 30.300 0.384 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535