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 3g6d_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFN SYWINWVRQA PGKGLEWVSG DATA SEQUENCE IAYDSSNTLY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARGL DATA SEQUENCE GAFHWDMQPD YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPK 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 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 V N 2.685 122.508 119.914 -0.151 0.000 2.557 2 V HA 0.020 4.134 4.120 -0.009 0.000 0.301 2 V C 0.066 176.086 176.094 -0.123 0.000 1.026 2 V CA 0.725 62.872 62.300 -0.255 0.000 1.137 2 V CB 0.756 32.032 31.823 -0.910 0.000 0.917 2 V HN 0.698 nan 8.190 nan 0.000 0.484 3 Q N 4.622 124.430 119.800 0.014 0.000 2.263 3 Q HA 0.582 4.917 4.340 -0.009 0.000 0.262 3 Q C -1.836 174.220 176.000 0.094 0.000 0.984 3 Q CA -0.617 55.216 55.803 0.050 0.000 0.813 3 Q CB 1.883 30.644 28.738 0.039 0.000 1.299 3 Q HN 0.747 nan 8.270 nan 0.000 0.428 4 L N 3.477 124.746 121.223 0.077 0.000 2.343 4 L HA 0.641 4.976 4.340 -0.009 0.000 0.278 4 L C -0.882 176.016 176.870 0.046 0.000 0.996 4 L CA -0.959 53.916 54.840 0.058 0.000 0.831 4 L CB 1.942 44.027 42.059 0.043 0.000 1.232 4 L HN 0.292 nan 8.230 nan 0.000 0.413 5 V N 2.511 122.434 119.914 0.015 0.000 2.350 5 V HA 0.318 4.433 4.120 -0.009 0.000 0.285 5 V C -0.196 175.918 176.094 0.033 0.000 1.014 5 V CA -0.649 61.668 62.300 0.027 0.000 0.831 5 V CB 1.551 33.380 31.823 0.010 0.000 1.000 5 V HN 0.686 nan 8.190 nan 0.000 0.433 6 E N 2.854 123.104 120.200 0.083 0.000 2.318 6 E HA 0.790 5.135 4.350 -0.009 0.000 0.265 6 E C -0.103 176.556 176.600 0.099 0.000 1.069 6 E CA -0.344 56.150 56.400 0.157 0.000 0.893 6 E CB 1.501 31.369 29.700 0.280 0.000 1.076 6 E HN 0.813 nan 8.360 nan 0.000 0.414 7 S N -0.755 115.002 115.700 0.096 0.000 2.567 7 S HA 0.692 5.157 4.470 -0.009 0.000 0.270 7 S C 0.367 174.964 174.600 -0.004 0.000 1.152 7 S CA -0.543 57.673 58.200 0.027 0.000 0.835 7 S CB 1.431 64.638 63.200 0.011 0.000 1.115 7 S HN 1.048 nan 8.310 nan 0.000 0.459 8 G N -0.334 108.438 108.800 -0.046 0.000 2.205 8 G HA2 0.156 4.111 3.960 -0.009 0.000 0.180 8 G HA3 0.156 4.111 3.960 -0.009 0.000 0.180 8 G C 0.560 175.384 174.900 -0.126 0.000 1.004 8 G CA 0.002 45.051 45.100 -0.084 0.000 0.670 8 G HN 1.530 nan 8.290 nan 0.000 0.496 9 G N -0.250 108.480 108.800 -0.116 0.000 2.569 9 G HA2 0.747 4.702 3.960 -0.009 0.000 0.249 9 G HA3 0.747 4.702 3.960 -0.009 0.000 0.249 9 G C 0.559 175.381 174.900 -0.130 0.000 1.216 9 G CA 0.730 45.750 45.100 -0.132 0.000 0.845 9 G HN 1.575 nan 8.290 nan 0.000 0.568 10 G N -0.798 107.925 108.800 -0.129 0.000 2.335 10 G HA2 0.467 4.422 3.960 -0.009 0.000 0.291 10 G HA3 0.467 4.422 3.960 -0.009 0.000 0.291 10 G C -1.632 173.209 174.900 -0.098 0.000 1.261 10 G CA -0.705 44.321 45.100 -0.125 0.000 0.871 10 G HN 1.093 nan 8.290 nan 0.000 0.491 11 L N 0.885 122.069 121.223 -0.065 0.000 2.290 11 L HA 0.764 5.099 4.340 -0.009 0.000 0.284 11 L C -0.092 176.777 176.870 -0.002 0.000 1.078 11 L CA -0.607 54.227 54.840 -0.009 0.000 0.815 11 L CB 1.215 43.321 42.059 0.079 0.000 1.162 11 L HN 0.732 nan 8.230 nan 0.000 0.435 12 V N 5.673 125.586 119.914 -0.001 0.000 2.588 12 V HA 0.457 4.571 4.120 -0.009 0.000 0.304 12 V C -0.437 175.667 176.094 0.018 0.000 1.042 12 V CA -0.696 61.596 62.300 -0.013 0.000 0.877 12 V CB 1.839 33.626 31.823 -0.059 0.000 0.996 12 V HN 0.823 nan 8.190 nan 0.000 0.425 13 Q N 6.168 125.978 119.800 0.017 0.000 2.364 13 Q HA 0.283 4.618 4.340 -0.009 0.000 0.267 13 Q C -2.389 173.623 176.000 0.021 0.000 0.999 13 Q CA -1.628 54.191 55.803 0.027 0.000 0.886 13 Q CB 0.517 29.267 28.738 0.019 0.000 1.243 13 Q HN 0.553 nan 8.270 nan 0.000 0.415 14 P HA -0.022 nan 4.420 nan 0.000 0.264 14 P C 0.591 177.902 177.300 0.019 0.000 1.193 14 P CA 1.035 64.153 63.100 0.031 0.000 0.763 14 P CB 0.339 32.060 31.700 0.035 0.000 0.810 15 G N 1.895 110.706 108.800 0.018 0.000 2.184 15 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.264 15 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.264 15 G C 0.690 175.587 174.900 -0.006 0.000 0.975 15 G CA -0.000 45.105 45.100 0.009 0.000 0.642 15 G HN 0.870 nan 8.290 nan 0.000 0.536 16 G N -0.657 108.135 108.800 -0.013 0.000 2.516 16 G HA2 0.621 4.576 3.960 -0.009 0.000 0.276 16 G HA3 0.621 4.576 3.960 -0.009 0.000 0.276 16 G C 0.137 175.000 174.900 -0.062 0.000 1.390 16 G CA 0.864 45.944 45.100 -0.033 0.000 1.050 16 G HN 1.483 nan 8.290 nan 0.000 0.519 17 S N -1.667 113.981 115.700 -0.087 0.000 2.546 17 S HA 0.697 5.161 4.470 -0.009 0.000 0.274 17 S C -1.294 173.210 174.600 -0.160 0.000 1.121 17 S CA -0.711 57.410 58.200 -0.132 0.000 0.887 17 S CB 1.283 64.414 63.200 -0.114 0.000 1.094 17 S HN 0.650 nan 8.310 nan 0.000 0.474 18 L N 2.856 123.941 121.223 -0.230 0.000 2.505 18 L HA 0.632 4.966 4.340 -0.009 0.000 0.259 18 L C -0.993 175.696 176.870 -0.301 0.000 0.952 18 L CA -0.635 54.057 54.840 -0.246 0.000 0.840 18 L CB 2.179 44.075 42.059 -0.273 0.000 1.358 18 L HN 0.817 nan 8.230 nan 0.000 0.409 19 R N 3.545 123.904 120.500 -0.236 0.000 2.310 19 R HA 0.673 5.008 4.340 -0.009 0.000 0.324 19 R C -1.427 174.752 176.300 -0.201 0.000 0.955 19 R CA -0.432 55.539 56.100 -0.216 0.000 0.830 19 R CB 1.095 31.316 30.300 -0.131 0.000 1.154 19 R HN 0.546 nan 8.270 nan 0.000 0.458 20 L N 2.357 123.401 121.223 -0.298 0.000 2.387 20 L HA 0.610 4.944 4.340 -0.009 0.000 0.266 20 L C -0.142 176.724 176.870 -0.007 0.000 1.059 20 L CA -0.665 54.015 54.840 -0.267 0.000 0.801 20 L CB 1.874 43.541 42.059 -0.653 0.000 1.223 20 L HN 0.764 nan 8.230 nan 0.000 0.456 21 S N -0.387 115.407 115.700 0.157 0.000 2.537 21 S HA 0.537 5.001 4.470 -0.009 0.000 0.270 21 S C -1.267 173.474 174.600 0.236 0.000 1.142 21 S CA -0.879 57.451 58.200 0.217 0.000 0.870 21 S CB 1.639 64.903 63.200 0.106 0.000 1.112 21 S HN 0.699 nan 8.310 nan 0.000 0.466 22 c N 2.000 120.638 118.600 0.064 0.000 2.441 22 c HA 0.881 5.446 4.570 -0.009 0.000 0.318 22 c C -0.078 173.897 174.090 -0.191 0.000 1.222 22 c CA 0.084 56.380 56.329 -0.055 0.000 1.474 22 c CB 0.202 42.548 42.510 -0.274 0.000 2.125 22 c HN 1.295 nan 8.230 nan 0.000 0.479 23 A N 4.858 127.589 122.820 -0.149 0.000 2.399 23 A HA 0.751 5.066 4.320 -0.009 0.000 0.327 23 A C 0.307 177.781 177.584 -0.182 0.000 1.367 23 A CA 0.081 51.992 52.037 -0.209 0.000 0.842 23 A CB 0.275 19.186 19.000 -0.148 0.000 1.142 23 A HN 1.695 nan 8.150 nan 0.000 0.495 24 A N 2.166 124.819 122.820 -0.279 0.000 2.406 24 A HA 0.721 5.036 4.320 -0.009 0.000 0.243 24 A C 0.655 178.125 177.584 -0.190 0.000 1.082 24 A CA 0.523 52.471 52.037 -0.148 0.000 0.786 24 A CB 0.047 18.946 19.000 -0.168 0.000 1.029 24 A HN 2.254 nan 8.150 nan 0.000 0.495 25 S N -0.980 114.690 115.700 -0.050 0.000 2.578 25 S HA 0.572 5.037 4.470 -0.009 0.000 0.285 25 S C 0.012 174.658 174.600 0.077 0.000 1.126 25 S CA 0.285 58.438 58.200 -0.079 0.000 0.878 25 S CB 0.759 63.923 63.200 -0.060 0.000 1.091 25 S HN 2.701 nan 8.310 nan 0.000 0.450 26 G N 0.947 109.764 108.800 0.028 0.000 2.134 26 G HA2 0.142 4.097 3.960 -0.009 0.000 0.209 26 G HA3 0.142 4.097 3.960 -0.009 0.000 0.209 26 G C -0.266 174.772 174.900 0.230 0.000 0.993 26 G CA 0.476 45.638 45.100 0.103 0.000 0.669 26 G HN 2.181 nan 8.290 nan 0.000 0.519 27 F N -2.669 117.261 119.950 -0.033 0.000 2.858 27 F HA 0.666 5.188 4.527 -0.009 0.000 0.319 27 F C -0.202 175.658 175.800 0.100 0.000 1.166 27 F CA -0.881 57.125 58.000 0.010 0.000 0.899 27 F CB 0.310 39.266 39.000 -0.073 0.000 1.332 27 F HN 0.065 nan 8.300 nan 0.000 0.461 28 T N 2.809 117.495 114.554 0.221 0.000 2.978 28 T HA 0.101 4.446 4.350 -0.009 0.000 0.278 28 T C 0.752 175.547 174.700 0.159 0.000 0.945 28 T CA 0.051 62.230 62.100 0.131 0.000 1.070 28 T CB -0.655 68.323 68.868 0.182 0.000 0.948 28 T HN 0.599 nan 8.240 nan 0.000 0.617 29 F N 3.459 123.192 119.950 -0.361 0.000 2.192 29 F HA -0.227 4.295 4.527 -0.009 0.000 0.301 29 F C 1.740 177.566 175.800 0.043 0.000 1.079 29 F CA 1.375 59.209 58.000 -0.277 0.000 1.303 29 F CB -0.103 38.667 39.000 -0.383 0.000 1.024 29 F HN 0.388 nan 8.300 nan 0.000 0.494 30 N N -0.130 118.569 118.700 -0.001 0.000 2.289 30 N HA -0.141 4.593 4.740 -0.009 0.000 0.184 30 N C 1.527 177.038 175.510 0.003 0.000 1.016 30 N CA 1.518 54.545 53.050 -0.038 0.000 0.872 30 N CB -0.347 38.165 38.487 0.041 0.000 0.973 30 N HN 0.166 nan 8.380 nan 0.000 0.433 31 S N -1.061 114.630 115.700 -0.014 0.000 2.575 31 S HA 0.166 4.630 4.470 -0.009 0.000 0.215 31 S C -0.418 173.914 174.600 -0.447 0.000 0.966 31 S CA -0.094 57.971 58.200 -0.224 0.000 0.911 31 S CB -0.001 63.010 63.200 -0.316 0.000 0.780 31 S HN 0.256 nan 8.310 nan 0.000 0.514 32 Y N 0.281 120.548 120.300 -0.055 0.000 2.409 32 Y HA 0.364 4.909 4.550 -0.008 0.000 0.343 32 Y C -0.198 175.664 175.900 -0.064 0.000 0.973 32 Y CA -1.546 56.534 58.100 -0.033 0.000 1.064 32 Y CB 0.737 39.239 38.460 0.069 0.000 1.207 32 Y HN 0.276 nan 8.280 nan 0.000 0.452 33 W N 6.055 127.328 121.300 -0.044 0.000 2.216 33 W HA 0.372 5.026 4.660 -0.009 0.000 0.326 33 W C -1.643 174.853 176.519 -0.039 0.000 1.319 33 W CA -0.166 57.132 57.345 -0.079 0.000 1.213 33 W CB 0.580 29.972 29.460 -0.114 0.000 1.171 33 W HN 0.347 nan 8.180 nan 0.000 0.557 34 I N 6.126 126.536 120.570 -0.267 0.000 2.545 34 I HA 0.289 4.454 4.170 -0.009 0.000 0.292 34 I C -0.154 175.839 176.117 -0.207 0.000 1.040 34 I CA -1.011 60.194 61.300 -0.158 0.000 1.068 34 I CB 1.371 39.259 38.000 -0.186 0.000 1.251 34 I HN 0.353 nan 8.210 nan 0.000 0.424 35 N N 3.754 122.431 118.700 -0.038 0.000 2.384 35 N HA 0.429 5.164 4.740 -0.009 0.000 0.301 35 N C -1.478 173.943 175.510 -0.149 0.000 1.133 35 N CA -0.457 52.651 53.050 0.097 0.000 0.853 35 N CB 2.212 40.936 38.487 0.396 0.000 1.241 35 N HN 0.477 nan 8.380 nan 0.000 0.502 36 W N 0.895 122.210 121.300 0.024 0.000 2.349 36 W HA 0.481 5.135 4.660 -0.009 0.000 0.309 36 W C -0.494 176.020 176.519 -0.009 0.000 1.083 36 W CA -0.566 56.805 57.345 0.043 0.000 1.224 36 W CB 1.217 30.728 29.460 0.084 0.000 1.256 36 W HN -0.021 nan 8.180 nan 0.000 0.461 37 V N 5.047 125.164 119.914 0.339 0.000 2.588 37 V HA 0.536 4.651 4.120 -0.009 0.000 0.304 37 V C -0.006 176.275 176.094 0.312 0.000 1.042 37 V CA -1.224 61.234 62.300 0.263 0.000 0.877 37 V CB 1.631 33.577 31.823 0.205 0.000 0.996 37 V HN 0.599 nan 8.190 nan 0.000 0.425 38 R N 3.568 124.122 120.500 0.090 0.000 2.856 38 R HA 0.846 5.180 4.340 -0.009 0.000 0.258 38 R C -0.904 175.438 176.300 0.071 0.000 1.066 38 R CA -0.883 55.130 56.100 -0.145 0.000 1.045 38 R CB 2.063 31.902 30.300 -0.767 0.000 1.178 38 R HN 0.637 nan 8.270 nan 0.000 0.499 39 Q N 1.076 120.900 119.800 0.039 0.000 2.371 39 Q HA 0.390 4.725 4.340 -0.009 0.000 0.244 39 Q C -1.728 174.308 176.000 0.060 0.000 0.882 39 Q CA -0.499 55.374 55.803 0.116 0.000 0.866 39 Q CB 2.190 31.092 28.738 0.272 0.000 1.399 39 Q HN 0.871 nan 8.270 nan 0.000 0.432 40 A N 4.867 127.714 122.820 0.046 0.000 2.371 40 A HA 0.571 4.886 4.320 -0.009 0.000 0.257 40 A C -2.234 175.387 177.584 0.061 0.000 1.089 40 A CA -1.117 50.951 52.037 0.052 0.000 0.794 40 A CB -0.039 18.992 19.000 0.052 0.000 1.029 40 A HN 0.576 nan 8.150 nan 0.000 0.488 41 P HA 0.155 nan 4.420 nan 0.000 0.262 41 P C 1.028 178.363 177.300 0.058 0.000 1.199 41 P CA 1.676 64.813 63.100 0.062 0.000 0.763 41 P CB 0.540 32.279 31.700 0.066 0.000 0.790 42 G N 2.983 111.815 108.800 0.053 0.000 3.079 42 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.214 42 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.214 42 G C 0.403 175.328 174.900 0.042 0.000 1.335 42 G CA 0.109 45.236 45.100 0.045 0.000 0.822 42 G HN 0.720 nan 8.290 nan 0.000 0.545 43 K N 2.048 122.476 120.400 0.046 0.000 2.344 43 K HA 0.407 4.721 4.320 -0.009 0.000 0.260 43 K C 1.479 178.107 176.600 0.046 0.000 0.988 43 K CA 0.587 56.901 56.287 0.045 0.000 0.909 43 K CB -0.050 32.478 32.500 0.048 0.000 0.968 43 K HN 0.478 nan 8.250 nan 0.000 0.505 44 G N 1.332 110.158 108.800 0.044 0.000 2.546 44 G HA2 0.282 4.237 3.960 -0.009 0.000 0.239 44 G HA3 0.282 4.237 3.960 -0.009 0.000 0.239 44 G C -0.441 174.500 174.900 0.069 0.000 1.476 44 G CA -0.680 44.446 45.100 0.043 0.000 1.064 44 G HN 0.512 nan 8.290 nan 0.000 0.561 45 L N -0.069 121.203 121.223 0.082 0.000 2.307 45 L HA 0.500 4.834 4.340 -0.009 0.000 0.282 45 L C 0.105 177.071 176.870 0.160 0.000 1.051 45 L CA -0.315 54.611 54.840 0.144 0.000 0.804 45 L CB 1.611 43.776 42.059 0.176 0.000 1.197 45 L HN 0.529 nan 8.230 nan 0.000 0.431 46 E N 2.348 122.654 120.200 0.176 0.000 2.241 46 E HA 0.132 4.477 4.350 -0.009 0.000 0.263 46 E C -1.700 175.038 176.600 0.230 0.000 0.882 46 E CA -0.777 55.729 56.400 0.178 0.000 0.769 46 E CB 1.426 31.187 29.700 0.101 0.000 1.185 46 E HN 0.535 nan 8.360 nan 0.000 0.415 47 W N 6.134 127.495 121.300 0.101 0.000 2.303 47 W HA 0.220 4.874 4.660 -0.009 0.000 0.318 47 W C -0.347 176.245 176.519 0.122 0.000 1.362 47 W CA -0.102 57.311 57.345 0.113 0.000 1.234 47 W CB 0.984 30.501 29.460 0.096 0.000 1.248 47 W HN 0.379 nan 8.180 nan 0.000 0.546 48 V N 4.116 123.669 119.914 -0.603 0.000 2.490 48 V HA 0.114 4.229 4.120 -0.009 0.000 0.238 48 V C 0.526 175.970 176.094 -1.082 0.000 1.056 48 V CA 1.208 63.162 62.300 -0.577 0.000 1.075 48 V CB 0.222 31.978 31.823 -0.112 0.000 0.746 48 V HN 0.581 nan 8.190 nan 0.000 0.479 49 S N -2.072 112.970 115.700 -1.096 0.000 2.588 49 S HA 0.728 5.193 4.470 -0.009 0.000 0.269 49 S C -0.773 173.738 174.600 -0.148 0.000 1.157 49 S CA 0.086 57.847 58.200 -0.732 0.000 0.824 49 S CB 1.778 64.837 63.200 -0.236 0.000 1.126 49 S HN 0.617 nan 8.310 nan 0.000 0.464 50 G N 0.925 109.816 108.800 0.152 0.000 2.704 50 G HA2 0.717 4.672 3.960 -0.009 0.000 0.293 50 G HA3 0.717 4.672 3.960 -0.009 0.000 0.293 50 G C -2.039 172.496 174.900 -0.609 0.000 1.421 50 G CA -0.488 44.713 45.100 0.168 0.000 0.870 50 G HN 0.847 nan 8.290 nan 0.000 0.492 51 I N 0.574 120.307 120.570 -1.395 0.000 2.656 51 I HA 0.693 4.857 4.170 -0.009 0.000 0.292 51 I C 0.566 175.811 176.117 -1.454 0.000 1.144 51 I CA -0.915 59.676 61.300 -1.181 0.000 1.038 51 I CB 2.001 39.694 38.000 -0.511 0.000 1.244 51 I HN 0.873 nan 8.210 nan 0.000 0.420 52 A N 4.980 127.299 122.820 -0.835 0.000 2.409 52 A HA 0.064 4.379 4.320 -0.009 0.000 0.246 52 A C 0.459 177.905 177.584 -0.229 0.000 1.099 52 A CA 0.638 52.535 52.037 -0.233 0.000 0.789 52 A CB -0.080 18.929 19.000 0.015 0.000 1.053 52 A HN 0.917 nan 8.150 nan 0.000 0.503 53 Y N -0.169 119.940 120.300 -0.319 0.000 2.242 53 Y HA -0.081 4.464 4.550 -0.009 0.000 0.291 53 Y C 1.178 176.925 175.900 -0.255 0.000 1.137 53 Y CA 1.621 59.523 58.100 -0.330 0.000 1.181 53 Y CB -0.531 37.708 38.460 -0.368 0.000 0.989 53 Y HN 0.575 nan 8.280 nan 0.000 0.527 54 D N -1.934 117.849 120.400 -1.028 0.000 2.398 54 D HA 0.132 4.767 4.640 -0.009 0.000 0.210 54 D C 0.689 176.763 176.300 -0.377 0.000 1.094 54 D CA 0.475 53.998 54.000 -0.794 0.000 0.839 54 D CB -0.029 40.143 40.800 -1.046 0.000 0.963 54 D HN 0.209 nan 8.370 nan 0.000 0.506 55 S N -1.319 114.206 115.700 -0.292 0.000 3.361 55 S HA -0.234 4.231 4.470 -0.009 0.000 0.288 55 S C 1.365 175.911 174.600 -0.091 0.000 1.269 55 S CA 0.814 58.915 58.200 -0.165 0.000 0.976 55 S CB -2.134 60.999 63.200 -0.113 0.000 1.162 55 S HN 0.601 nan 8.310 nan 0.000 0.643 56 S N 0.253 115.908 115.700 -0.075 0.000 2.453 56 S HA 0.056 4.521 4.470 -0.009 0.000 0.231 56 S C 0.374 175.017 174.600 0.071 0.000 1.005 56 S CA 0.616 58.828 58.200 0.020 0.000 0.949 56 S CB -0.017 63.230 63.200 0.078 0.000 0.774 56 S HN 0.707 nan 8.310 nan 0.000 0.510 57 N N -0.239 118.506 118.700 0.075 0.000 2.295 57 N HA 0.362 5.097 4.740 -0.009 0.000 0.293 57 N C -1.962 173.560 175.510 0.021 0.000 1.040 57 N CA -0.187 52.934 53.050 0.118 0.000 0.840 57 N CB 2.067 40.715 38.487 0.267 0.000 1.468 57 N HN 0.096 nan 8.380 nan 0.000 0.478 58 T N 3.447 118.028 114.554 0.045 0.000 2.848 58 T HA 0.574 4.918 4.350 -0.009 0.000 0.285 58 T C -1.308 173.410 174.700 0.031 0.000 0.995 58 T CA -0.376 61.697 62.100 -0.044 0.000 0.970 58 T CB 0.656 69.540 68.868 0.026 0.000 0.976 58 T HN 0.310 nan 8.240 nan 0.000 0.441 59 L N 4.582 125.762 121.223 -0.072 0.000 2.431 59 L HA 0.612 4.947 4.340 -0.009 0.000 0.266 59 L C -1.528 175.318 176.870 -0.041 0.000 0.978 59 L CA -0.959 53.975 54.840 0.157 0.000 0.822 59 L CB 2.177 44.528 42.059 0.486 0.000 1.310 59 L HN 0.692 nan 8.230 nan 0.000 0.409 60 Y N 0.834 121.313 120.300 0.298 0.000 2.499 60 Y HA 0.663 5.207 4.550 -0.009 0.000 0.347 60 Y C 0.484 176.449 175.900 0.109 0.000 0.987 60 Y CA -0.820 57.312 58.100 0.053 0.000 1.044 60 Y CB 1.997 40.470 38.460 0.021 0.000 1.245 60 Y HN 0.599 nan 8.280 nan 0.000 0.461 61 A N 1.210 124.040 122.820 0.017 0.000 2.445 61 A HA 0.087 4.402 4.320 -0.009 0.000 0.242 61 A C 0.746 178.397 177.584 0.110 0.000 1.075 61 A CA -0.131 51.998 52.037 0.154 0.000 0.777 61 A CB 0.134 19.143 19.000 0.015 0.000 1.013 61 A HN 0.902 nan 8.150 nan 0.000 0.493 62 D N 0.953 121.428 120.400 0.125 0.000 2.117 62 D HA -0.132 4.502 4.640 -0.009 0.000 0.197 62 D C 2.272 178.580 176.300 0.013 0.000 0.987 62 D CA 2.095 56.139 54.000 0.074 0.000 0.829 62 D CB -0.225 40.623 40.800 0.079 0.000 0.961 62 D HN 0.660 nan 8.370 nan 0.000 0.460 63 S N -0.646 115.050 115.700 -0.005 0.000 2.500 63 S HA -0.066 4.399 4.470 -0.009 0.000 0.239 63 S C 1.723 176.239 174.600 -0.141 0.000 0.989 63 S CA 0.323 58.492 58.200 -0.050 0.000 0.951 63 S CB 0.221 63.399 63.200 -0.037 0.000 0.759 63 S HN 0.109 nan 8.310 nan 0.000 0.523 64 V N -0.049 119.751 119.914 -0.189 0.000 3.451 64 V HA 0.331 4.446 4.120 -0.009 0.000 0.288 64 V C 0.421 176.357 176.094 -0.262 0.000 1.502 64 V CA -0.301 61.755 62.300 -0.407 0.000 1.026 64 V CB 0.277 31.729 31.823 -0.618 0.000 0.840 64 V HN 0.292 nan 8.190 nan 0.000 0.437 65 K N 0.146 120.470 120.400 -0.127 0.000 2.326 65 K HA 0.414 4.729 4.320 -0.009 0.000 0.275 65 K C 1.265 177.782 176.600 -0.138 0.000 1.018 65 K CA 1.000 57.211 56.287 -0.127 0.000 0.962 65 K CB 0.760 33.248 32.500 -0.020 0.000 0.953 65 K HN 0.354 nan 8.250 nan 0.000 0.475 66 G N 3.128 111.799 108.800 -0.215 0.000 2.212 66 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.266 66 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.266 66 G C 0.838 175.693 174.900 -0.075 0.000 0.978 66 G CA 0.697 45.716 45.100 -0.136 0.000 0.632 66 G HN 0.738 nan 8.290 nan 0.000 0.537 67 R N -1.529 118.957 120.500 -0.023 0.000 2.191 67 R HA 0.369 4.704 4.340 -0.009 0.000 0.196 67 R C 0.440 176.892 176.300 0.254 0.000 0.991 67 R CA 0.197 56.368 56.100 0.118 0.000 1.075 67 R CB 0.275 30.693 30.300 0.197 0.000 1.040 67 R HN 0.268 nan 8.270 nan 0.000 0.526 68 F N 0.823 120.672 119.950 -0.168 0.000 2.403 68 F HA 0.391 4.912 4.527 -0.009 0.000 0.326 68 F C 0.237 175.940 175.800 -0.161 0.000 1.081 68 F CA -0.731 57.197 58.000 -0.120 0.000 1.041 68 F CB 1.794 40.783 39.000 -0.019 0.000 1.234 68 F HN -0.299 nan 8.300 nan 0.000 0.503 69 T N 3.292 117.928 114.554 0.137 0.000 3.170 69 T HA 0.378 4.723 4.350 -0.009 0.000 0.315 69 T C -0.545 174.315 174.700 0.266 0.000 0.967 69 T CA -0.373 61.843 62.100 0.193 0.000 1.024 69 T CB 0.979 69.877 68.868 0.050 0.000 1.018 69 T HN 0.451 nan 8.240 nan 0.000 0.449 70 I N 3.574 124.405 120.570 0.435 0.000 2.532 70 I HA 0.687 4.852 4.170 -0.009 0.000 0.292 70 I C 0.134 176.374 176.117 0.205 0.000 1.014 70 I CA 0.297 61.763 61.300 0.276 0.000 1.340 70 I CB 0.809 38.904 38.000 0.159 0.000 1.422 70 I HN 0.804 nan 8.210 nan 0.000 0.528 71 S N 6.713 122.548 115.700 0.226 0.000 2.611 71 S HA 0.692 5.156 4.470 -0.009 0.000 0.268 71 S C -1.165 173.592 174.600 0.263 0.000 1.156 71 S CA -1.064 57.251 58.200 0.191 0.000 0.817 71 S CB 2.007 65.308 63.200 0.168 0.000 1.122 71 S HN 0.875 nan 8.310 nan 0.000 0.466 72 R N 0.113 120.743 120.500 0.217 0.000 2.707 72 R HA 0.755 5.089 4.340 -0.009 0.000 0.272 72 R C -2.283 174.168 176.300 0.252 0.000 1.011 72 R CA -0.742 55.507 56.100 0.248 0.000 0.893 72 R CB 1.485 31.877 30.300 0.153 0.000 1.233 72 R HN 0.603 nan 8.270 nan 0.000 0.464 73 D N 0.860 121.430 120.400 0.283 0.000 2.440 73 D HA 0.256 4.890 4.640 -0.009 0.000 0.252 73 D C -0.537 175.881 176.300 0.197 0.000 1.180 73 D CA -0.646 53.480 54.000 0.210 0.000 0.894 73 D CB 1.360 42.299 40.800 0.232 0.000 1.111 73 D HN 0.578 nan 8.370 nan 0.000 0.544 74 N N 1.024 119.854 118.700 0.217 0.000 2.550 74 N HA -0.092 4.643 4.740 -0.009 0.000 0.186 74 N C 1.531 177.121 175.510 0.134 0.000 1.110 74 N CA 0.915 54.140 53.050 0.291 0.000 0.912 74 N CB 0.251 38.839 38.487 0.167 0.000 0.968 74 N HN 0.490 nan 8.380 nan 0.000 0.448 75 S N -0.208 115.527 115.700 0.059 0.000 2.387 75 S HA 0.066 4.531 4.470 -0.009 0.000 0.221 75 S C 1.625 176.202 174.600 -0.039 0.000 1.041 75 S CA 0.488 58.694 58.200 0.011 0.000 0.959 75 S CB -0.085 63.122 63.200 0.012 0.000 0.843 75 S HN 0.045 nan 8.310 nan 0.000 0.488 76 K N 0.897 121.268 120.400 -0.048 0.000 2.487 76 K HA 0.189 4.503 4.320 -0.009 0.000 0.192 76 K C -0.456 175.994 176.600 -0.250 0.000 1.027 76 K CA 0.107 56.333 56.287 -0.100 0.000 1.054 76 K CB -0.166 32.312 32.500 -0.037 0.000 0.824 76 K HN 0.267 nan 8.250 nan 0.000 0.510 77 N N 1.505 119.983 118.700 -0.369 0.000 2.714 77 N HA -0.137 4.598 4.740 -0.009 0.000 0.253 77 N C -1.518 173.328 175.510 -1.105 0.000 1.024 77 N CA 1.165 53.643 53.050 -0.952 0.000 0.726 77 N CB -1.281 36.773 38.487 -0.722 0.000 0.908 77 N HN 0.075 nan 8.380 nan 0.000 0.542 78 T N 0.159 114.249 114.554 -0.774 0.000 2.916 78 T HA 0.598 4.942 4.350 -0.009 0.000 0.298 78 T C -0.168 174.270 174.700 -0.436 0.000 1.031 78 T CA -0.672 61.065 62.100 -0.605 0.000 0.993 78 T CB 2.298 70.845 68.868 -0.535 0.000 1.045 78 T HN 0.237 nan 8.240 nan 0.000 0.454 79 L N 2.973 123.976 121.223 -0.366 0.000 2.334 79 L HA 0.797 5.132 4.340 -0.009 0.000 0.272 79 L C -1.769 174.948 176.870 -0.255 0.000 1.020 79 L CA -0.385 54.371 54.840 -0.140 0.000 0.812 79 L CB 0.836 42.863 42.059 -0.054 0.000 1.264 79 L HN 0.641 nan 8.230 nan 0.000 0.439 80 Y N 3.881 124.379 120.300 0.330 0.000 2.545 80 Y HA 0.721 5.266 4.550 -0.009 0.000 0.348 80 Y C -1.033 175.055 175.900 0.312 0.000 1.002 80 Y CA -0.891 57.387 58.100 0.296 0.000 1.039 80 Y CB 1.985 40.512 38.460 0.111 0.000 1.271 80 Y HN 0.540 nan 8.280 nan 0.000 0.467 81 L N 2.593 123.882 121.223 0.110 0.000 2.439 81 L HA 0.516 4.851 4.340 -0.009 0.000 0.270 81 L C -1.310 175.380 176.870 -0.300 0.000 0.972 81 L CA -0.782 53.913 54.840 -0.241 0.000 0.836 81 L CB 1.796 43.265 42.059 -0.983 0.000 1.255 81 L HN 0.668 nan 8.230 nan 0.000 0.404 82 Q N 5.307 124.980 119.800 -0.211 0.000 2.368 82 Q HA 0.623 4.957 4.340 -0.009 0.000 0.256 82 Q C -1.499 174.241 176.000 -0.434 0.000 0.980 82 Q CA 0.084 55.729 55.803 -0.263 0.000 0.887 82 Q CB 0.930 29.582 28.738 -0.142 0.000 1.221 82 Q HN 0.676 nan 8.270 nan 0.000 0.458 83 M N 3.539 122.749 119.600 -0.649 0.000 2.268 83 M HA 0.548 5.023 4.480 -0.009 0.000 0.344 83 M C -0.479 175.529 176.300 -0.487 0.000 1.106 83 M CA -0.625 54.059 55.300 -1.027 0.000 1.010 83 M CB 1.526 33.208 32.600 -1.529 0.000 1.649 83 M HN 0.438 nan 8.290 nan 0.000 0.443 84 N N 0.279 118.824 118.700 -0.258 0.000 2.577 84 N HA 0.419 5.154 4.740 -0.009 0.000 0.285 84 N C -0.481 175.036 175.510 0.012 0.000 1.309 84 N CA -0.537 52.454 53.050 -0.098 0.000 0.798 84 N CB 1.845 40.292 38.487 -0.066 0.000 1.463 84 N HN 0.752 nan 8.380 nan 0.000 0.518 85 S N -0.326 115.377 115.700 0.004 0.000 3.581 85 S HA -0.191 4.273 4.470 -0.009 0.000 0.354 85 S C 0.155 174.793 174.600 0.063 0.000 1.059 85 S CA 0.170 58.389 58.200 0.031 0.000 1.060 85 S CB -1.816 61.408 63.200 0.039 0.000 0.908 85 S HN 0.428 nan 8.310 nan 0.000 0.475 86 L N 1.690 122.942 121.223 0.049 0.000 2.530 86 L HA 0.131 4.466 4.340 -0.009 0.000 0.273 86 L C 1.238 178.153 176.870 0.075 0.000 1.141 86 L CA 0.297 55.187 54.840 0.083 0.000 0.905 86 L CB 0.168 42.243 42.059 0.026 0.000 1.202 86 L HN 0.294 nan 8.230 nan 0.000 0.473 87 R N 2.314 122.870 120.500 0.093 0.000 2.726 87 R HA 0.261 4.596 4.340 -0.009 0.000 0.272 87 R C 1.232 177.581 176.300 0.082 0.000 1.097 87 R CA 0.081 56.225 56.100 0.073 0.000 1.198 87 R CB 0.329 30.668 30.300 0.065 0.000 1.114 87 R HN 0.723 nan 8.270 nan 0.000 0.550 88 A N 1.512 124.375 122.820 0.071 0.000 1.929 88 A HA -0.137 4.178 4.320 -0.009 0.000 0.216 88 A C 1.471 179.107 177.584 0.088 0.000 1.176 88 A CA 1.283 53.367 52.037 0.078 0.000 0.628 88 A CB -0.406 18.636 19.000 0.069 0.000 0.816 88 A HN 0.834 nan 8.150 nan 0.000 0.444 89 E N 0.216 120.463 120.200 0.078 0.000 2.461 89 E HA -0.103 4.242 4.350 -0.009 0.000 0.196 89 E C -0.425 176.233 176.600 0.097 0.000 1.129 89 E CA 0.649 57.095 56.400 0.076 0.000 0.902 89 E CB -0.308 29.425 29.700 0.056 0.000 0.963 89 E HN 0.456 nan 8.360 nan 0.000 0.503 90 D N 0.967 121.447 120.400 0.135 0.000 2.360 90 D HA 0.022 4.657 4.640 -0.009 0.000 0.210 90 D C -0.128 176.337 176.300 0.276 0.000 1.047 90 D CA 0.269 54.400 54.000 0.217 0.000 0.854 90 D CB 0.291 41.252 40.800 0.269 0.000 0.936 90 D HN 0.030 nan 8.370 nan 0.000 0.514 91 T N 1.351 116.017 114.554 0.188 0.000 2.853 91 T HA 0.476 4.820 4.350 -0.009 0.000 0.298 91 T C 0.126 174.927 174.700 0.168 0.000 0.978 91 T CA 0.126 62.335 62.100 0.182 0.000 1.152 91 T CB 0.760 69.701 68.868 0.122 0.000 0.914 91 T HN 0.139 nan 8.240 nan 0.000 0.539 92 A N 3.025 125.973 122.820 0.213 0.000 2.544 92 A HA 0.572 4.886 4.320 -0.009 0.000 0.291 92 A C -0.912 176.740 177.584 0.113 0.000 1.055 92 A CA -0.881 51.201 52.037 0.075 0.000 0.651 92 A CB 0.692 19.602 19.000 -0.150 0.000 1.296 92 A HN 0.578 nan 8.150 nan 0.000 0.431 93 V N 0.872 120.788 119.914 0.002 0.000 2.555 93 V HA 0.277 4.392 4.120 -0.009 0.000 0.286 93 V C -0.845 175.163 176.094 -0.143 0.000 1.044 93 V CA 0.356 62.614 62.300 -0.071 0.000 1.026 93 V CB -0.018 31.679 31.823 -0.210 0.000 0.981 93 V HN 0.624 nan 8.190 nan 0.000 0.480 94 Y N 4.500 124.729 120.300 -0.117 0.000 2.417 94 Y HA 0.506 5.051 4.550 -0.009 0.000 0.336 94 Y C -0.111 175.863 175.900 0.122 0.000 0.961 94 Y CA -0.592 57.547 58.100 0.064 0.000 1.215 94 Y CB 0.746 39.230 38.460 0.041 0.000 1.120 94 Y HN 0.539 nan 8.280 nan 0.000 0.499 95 Y N 1.711 122.268 120.300 0.429 0.000 2.310 95 Y HA 0.378 4.923 4.550 -0.009 0.000 0.326 95 Y C 0.351 176.406 175.900 0.258 0.000 1.151 95 Y CA -0.912 57.405 58.100 0.362 0.000 1.195 95 Y CB 1.079 39.773 38.460 0.390 0.000 1.210 95 Y HN 0.586 nan 8.280 nan 0.000 0.483 96 c N 3.593 122.267 118.600 0.123 0.000 2.264 96 c HA 0.924 5.488 4.570 -0.009 0.000 0.324 96 c C -0.267 173.691 174.090 -0.219 0.000 1.267 96 c CA -0.413 55.669 56.329 -0.411 0.000 1.618 96 c CB -1.613 40.380 42.510 -0.861 0.000 2.278 96 c HN 0.867 nan 8.230 nan 0.000 0.499 97 A N 6.390 129.015 122.820 -0.325 0.000 2.374 97 A HA 0.729 5.044 4.320 -0.009 0.000 0.305 97 A C -0.399 176.989 177.584 -0.327 0.000 1.053 97 A CA -0.643 51.122 52.037 -0.454 0.000 0.726 97 A CB 0.796 19.104 19.000 -1.152 0.000 1.229 97 A HN 1.003 nan 8.150 nan 0.000 0.431 98 R N 2.021 122.370 120.500 -0.252 0.000 2.442 98 R HA 0.385 4.720 4.340 -0.009 0.000 0.291 98 R C 0.845 177.097 176.300 -0.079 0.000 1.069 98 R CA 0.513 56.515 56.100 -0.164 0.000 1.022 98 R CB 0.571 30.669 30.300 -0.337 0.000 0.976 98 R HN 0.947 nan 8.270 nan 0.000 0.443 99 G N 2.590 111.451 108.800 0.102 0.000 2.712 99 G HA2 -0.012 3.942 3.960 -0.009 0.000 0.258 99 G HA3 -0.012 3.942 3.960 -0.009 0.000 0.258 99 G C 0.755 175.728 174.900 0.122 0.000 1.241 99 G CA -0.533 44.642 45.100 0.125 0.000 0.923 99 G HN 0.664 nan 8.290 nan 0.000 0.548 100 L N -0.104 121.166 121.223 0.078 0.000 2.202 100 L HA 0.231 4.566 4.340 -0.009 0.000 0.205 100 L C 1.927 178.896 176.870 0.166 0.000 1.083 100 L CA 1.044 55.959 54.840 0.125 0.000 0.790 100 L CB -0.244 41.846 42.059 0.052 0.000 0.942 100 L HN 0.661 nan 8.230 nan 0.000 0.452 101 G N -2.133 106.695 108.800 0.047 0.000 3.211 101 G HA2 0.489 4.444 3.960 -0.009 0.000 0.167 101 G HA3 0.489 4.444 3.960 -0.009 0.000 0.167 101 G C 0.102 174.894 174.900 -0.180 0.000 1.212 101 G CA 0.381 45.433 45.100 -0.079 0.000 0.928 101 G HN 0.056 nan 8.290 nan 0.000 0.607 102 A N -1.480 121.112 122.820 -0.380 0.000 2.419 102 A HA 0.701 5.016 4.320 -0.009 0.000 0.233 102 A C -0.257 176.827 177.584 -0.833 0.000 1.217 102 A CA 0.014 51.664 52.037 -0.646 0.000 0.944 102 A CB 0.196 18.489 19.000 -1.178 0.000 1.025 102 A HN 0.276 nan 8.150 nan 0.000 0.524 103 F N -0.717 118.892 119.950 -0.569 0.000 2.577 103 F HA 0.365 4.886 4.527 -0.009 0.000 0.318 103 F C 1.710 176.815 175.800 -1.159 0.000 1.065 103 F CA -0.833 56.694 58.000 -0.788 0.000 0.929 103 F CB 0.829 38.923 39.000 -1.510 0.000 1.237 103 F HN 0.295 nan 8.300 nan 0.000 0.468 104 H N 0.361 118.926 119.070 -0.842 0.000 2.400 104 H HA -0.247 4.303 4.556 -0.009 0.000 0.295 104 H C 1.353 176.257 175.328 -0.706 0.000 1.118 104 H CA 2.218 57.577 56.048 -1.148 0.000 1.256 104 H CB -0.901 28.524 29.762 -0.560 0.000 1.365 104 H HN 0.832 nan 8.280 nan 0.000 0.502 105 W N 1.144 122.017 121.300 -0.712 0.000 3.216 105 W HA 0.227 4.882 4.660 -0.009 0.000 0.247 105 W C -0.566 175.764 176.519 -0.314 0.000 1.326 105 W CA 0.174 57.253 57.345 -0.443 0.000 1.564 105 W CB -0.197 29.013 29.460 -0.417 0.000 1.113 105 W HN 0.133 nan 8.180 nan 0.000 0.722 106 D N 0.456 120.687 120.400 -0.282 0.000 2.615 106 D HA 0.026 4.660 4.640 -0.009 0.000 0.274 106 D C 1.921 178.032 176.300 -0.314 0.000 1.512 106 D CA -0.011 53.896 54.000 -0.154 0.000 0.803 106 D CB -0.421 40.362 40.800 -0.028 0.000 1.182 106 D HN 0.123 nan 8.370 nan 0.000 0.473 107 M N -0.826 118.424 119.600 -0.584 0.000 2.700 107 M HA 0.091 4.566 4.480 -0.009 0.000 0.249 107 M C 0.089 176.194 176.300 -0.325 0.000 1.082 107 M CA 0.622 55.470 55.300 -0.754 0.000 1.077 107 M CB -0.284 31.557 32.600 -1.265 0.000 1.477 107 M HN -0.198 nan 8.290 nan 0.000 0.529 108 Q N 3.780 123.449 119.800 -0.219 0.000 2.274 108 Q HA 0.204 4.539 4.340 -0.009 0.000 0.280 108 Q C -2.171 173.781 176.000 -0.079 0.000 1.047 108 Q CA -1.642 54.085 55.803 -0.127 0.000 0.907 108 Q CB 0.001 28.691 28.738 -0.080 0.000 1.171 108 Q HN 0.238 nan 8.270 nan 0.000 0.381 109 P HA -0.035 nan 4.420 nan 0.000 0.275 109 P C -0.680 176.591 177.300 -0.049 0.000 1.228 109 P CA -0.019 62.979 63.100 -0.169 0.000 0.786 109 P CB 0.951 32.344 31.700 -0.512 0.000 0.927 110 D N 0.572 120.927 120.400 -0.074 0.000 2.929 110 D HA 0.008 4.643 4.640 -0.009 0.000 0.291 110 D C -0.254 175.972 176.300 -0.123 0.000 1.086 110 D CA 0.842 54.803 54.000 -0.065 0.000 0.971 110 D CB -0.739 40.020 40.800 -0.069 0.000 1.275 110 D HN 0.301 nan 8.370 nan 0.000 0.469 111 Y N -0.324 119.941 120.300 -0.058 0.000 2.331 111 Y HA 0.453 4.997 4.550 -0.009 0.000 0.338 111 Y C -0.744 175.152 175.900 -0.007 0.000 0.992 111 Y CA -0.982 57.124 58.100 0.010 0.000 1.121 111 Y CB 1.242 39.600 38.460 -0.170 0.000 1.184 111 Y HN -0.131 nan 8.280 nan 0.000 0.469 112 W N 2.034 123.362 121.300 0.045 0.000 2.529 112 W HA 0.639 5.294 4.660 -0.008 0.000 0.321 112 W C 0.477 177.069 176.519 0.121 0.000 1.047 112 W CA -1.298 56.073 57.345 0.044 0.000 1.216 112 W CB 1.217 30.635 29.460 -0.070 0.000 1.357 112 W HN 0.685 nan 8.180 nan 0.000 0.489 113 G N 1.326 110.338 108.800 0.354 0.000 2.631 113 G HA2 0.045 4.000 3.960 -0.009 0.000 0.271 113 G HA3 0.045 4.000 3.960 -0.009 0.000 0.271 113 G C 0.480 175.616 174.900 0.394 0.000 1.302 113 G CA -0.187 45.086 45.100 0.289 0.000 1.002 113 G HN 0.428 nan 8.290 nan 0.000 0.519 114 Q N -0.406 119.549 119.800 0.257 0.000 2.424 114 Q HA 0.225 4.560 4.340 -0.009 0.000 0.204 114 Q C 1.306 177.385 176.000 0.131 0.000 0.933 114 Q CA 0.790 56.730 55.803 0.230 0.000 0.929 114 Q CB -0.026 28.793 28.738 0.136 0.000 1.037 114 Q HN 1.218 nan 8.270 nan 0.000 0.511 115 G N 0.248 109.084 108.800 0.060 0.000 2.712 115 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.686 115 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.686 115 G C -0.716 174.142 174.900 -0.070 0.000 1.321 115 G CA -0.117 44.860 45.100 -0.205 0.000 0.813 115 G HN 0.142 nan 8.290 nan 0.000 0.599 116 T N -0.174 114.365 114.554 -0.025 0.000 2.916 116 T HA 0.564 4.909 4.350 -0.009 0.000 0.298 116 T C -0.572 174.141 174.700 0.021 0.000 1.031 116 T CA -0.303 61.798 62.100 0.003 0.000 0.993 116 T CB 1.250 70.134 68.868 0.026 0.000 1.045 116 T HN 1.756 nan 8.240 nan 0.000 0.454 117 L N 7.131 128.344 121.223 -0.016 0.000 2.288 117 L HA 0.605 4.939 4.340 -0.009 0.000 0.283 117 L C -0.671 176.192 176.870 -0.012 0.000 1.072 117 L CA -0.188 54.653 54.840 0.002 0.000 0.862 117 L CB 0.148 42.181 42.059 -0.043 0.000 1.245 117 L HN 0.437 nan 8.230 nan 0.000 0.432 118 V N 4.185 124.128 119.914 0.048 0.000 2.555 118 V HA 0.304 4.419 4.120 -0.009 0.000 0.286 118 V C 0.550 176.658 176.094 0.025 0.000 1.044 118 V CA -0.041 62.241 62.300 -0.030 0.000 1.026 118 V CB 1.024 32.758 31.823 -0.147 0.000 0.981 118 V HN 0.826 nan 8.190 nan 0.000 0.480 119 T N 4.367 118.908 114.554 -0.021 0.000 2.991 119 T HA 0.309 4.654 4.350 -0.009 0.000 0.347 119 T C -0.329 174.389 174.700 0.030 0.000 1.122 119 T CA -0.341 61.758 62.100 -0.002 0.000 1.062 119 T CB 0.912 69.725 68.868 -0.092 0.000 1.043 119 T HN 0.359 nan 8.240 nan 0.000 0.491 120 V N 3.249 123.201 119.914 0.064 0.000 2.356 120 V HA 0.641 4.756 4.120 -0.009 0.000 0.258 120 V C 0.476 176.630 176.094 0.100 0.000 1.065 120 V CA -0.332 62.010 62.300 0.070 0.000 0.935 120 V CB 0.151 32.018 31.823 0.072 0.000 1.061 120 V HN 0.844 nan 8.190 nan 0.000 0.484 121 S N 3.148 118.921 115.700 0.121 0.000 2.596 121 S HA 0.472 4.936 4.470 -0.009 0.000 0.270 121 S C 0.390 175.061 174.600 0.118 0.000 1.155 121 S CA 0.035 58.319 58.200 0.141 0.000 0.827 121 S CB 2.267 65.605 63.200 0.231 0.000 1.130 121 S HN 0.871 nan 8.310 nan 0.000 0.467 122 S N 1.432 117.181 115.700 0.082 0.000 2.602 122 S HA 0.627 5.091 4.470 -0.009 0.000 0.246 122 S C 0.635 175.256 174.600 0.035 0.000 1.009 122 S CA -0.091 58.141 58.200 0.053 0.000 1.052 122 S CB -0.395 62.823 63.200 0.030 0.000 0.778 122 S HN 1.028 nan 8.310 nan 0.000 0.455 123 A N 1.656 124.511 122.820 0.058 0.000 2.450 123 A HA 0.844 5.159 4.320 -0.009 0.000 0.281 123 A C 0.233 177.845 177.584 0.047 0.000 1.372 123 A CA -0.729 51.289 52.037 -0.032 0.000 0.886 123 A CB 0.313 19.161 19.000 -0.253 0.000 1.462 123 A HN 0.504 nan 8.150 nan 0.000 0.514 124 S N -0.396 115.310 115.700 0.009 0.000 2.500 124 S HA 0.507 4.972 4.470 -0.009 0.000 0.301 124 S C -0.515 174.215 174.600 0.216 0.000 1.092 124 S CA -0.579 57.673 58.200 0.087 0.000 1.030 124 S CB 1.424 64.640 63.200 0.027 0.000 1.031 124 S HN 0.655 nan 8.310 nan 0.000 0.483 125 T N 3.517 118.214 114.554 0.238 0.000 2.902 125 T HA 0.210 4.555 4.350 -0.009 0.000 0.301 125 T C -0.096 174.753 174.700 0.248 0.000 1.012 125 T CA 0.185 62.463 62.100 0.296 0.000 1.151 125 T CB -0.088 68.897 68.868 0.194 0.000 0.946 125 T HN 0.449 nan 8.240 nan 0.000 0.542 126 K N 1.479 122.066 120.400 0.313 0.000 2.507 126 K HA 0.545 4.859 4.320 -0.009 0.000 0.251 126 K C 0.340 177.041 176.600 0.168 0.000 0.943 126 K CA -0.622 55.786 56.287 0.202 0.000 0.794 126 K CB 2.027 34.618 32.500 0.152 0.000 1.188 126 K HN 0.724 nan 8.250 nan 0.000 0.428 127 G N 2.778 111.631 108.800 0.089 0.000 2.537 127 G HA2 0.434 4.389 3.960 -0.009 0.000 0.273 127 G HA3 0.434 4.389 3.960 -0.009 0.000 0.273 127 G C -2.464 172.412 174.900 -0.039 0.000 1.189 127 G CA -1.012 44.074 45.100 -0.024 0.000 0.881 127 G HN 0.338 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.285 128 P C -0.716 176.541 177.300 -0.071 0.000 1.269 128 P CA -0.592 62.484 63.100 -0.040 0.000 0.844 128 P CB 1.819 33.428 31.700 -0.151 0.000 1.094 129 S N 0.280 115.951 115.700 -0.050 0.000 2.449 129 S HA 0.521 4.986 4.470 -0.009 0.000 0.310 129 S C -0.010 174.363 174.600 -0.379 0.000 1.096 129 S CA -0.761 57.304 58.200 -0.225 0.000 1.095 129 S CB 0.742 63.843 63.200 -0.164 0.000 1.007 129 S HN 0.223 nan 8.310 nan 0.000 0.474 130 V N 3.399 122.999 119.914 -0.525 0.000 2.481 130 V HA 0.599 4.714 4.120 -0.009 0.000 0.286 130 V C -0.809 174.880 176.094 -0.675 0.000 1.042 130 V CA -0.548 61.507 62.300 -0.408 0.000 0.928 130 V CB 0.342 32.013 31.823 -0.253 0.000 0.986 130 V HN 0.867 nan 8.190 nan 0.000 0.462 131 F N 3.859 123.811 119.950 0.002 0.000 2.576 131 F HA 0.601 5.125 4.527 -0.005 0.000 0.313 131 F C -2.554 173.264 175.800 0.030 0.000 1.078 131 F CA -2.580 55.429 58.000 0.015 0.000 0.921 131 F CB 2.413 41.424 39.000 0.018 0.000 1.232 131 F HN 0.293 nan 8.300 nan 0.000 0.459 132 P HA 0.272 nan 4.420 nan 0.000 0.287 132 P C -0.863 176.537 177.300 0.168 0.000 1.294 132 P CA -0.183 63.022 63.100 0.175 0.000 0.776 132 P CB 0.661 32.448 31.700 0.145 0.000 0.889 133 L N 2.783 124.107 121.223 0.169 0.000 2.363 133 L HA 0.396 4.731 4.340 -0.009 0.000 0.286 133 L C 0.995 177.929 176.870 0.105 0.000 1.106 133 L CA -0.629 54.283 54.840 0.120 0.000 0.859 133 L CB 0.110 42.236 42.059 0.111 0.000 1.223 133 L HN 0.376 nan 8.230 nan 0.000 0.446 134 A N 6.879 129.745 122.820 0.078 0.000 2.407 134 A HA 0.477 4.792 4.320 -0.009 0.000 0.248 134 A C -2.077 175.526 177.584 0.033 0.000 1.082 134 A CA -1.059 51.016 52.037 0.064 0.000 0.785 134 A CB -0.271 18.762 19.000 0.055 0.000 1.020 134 A HN 0.470 nan 8.150 nan 0.000 0.489 135 P HA 0.177 nan 4.420 nan 0.000 0.271 135 P C -0.415 176.878 177.300 -0.013 0.000 1.220 135 P CA 0.180 63.270 63.100 -0.018 0.000 0.768 135 P CB 1.055 32.737 31.700 -0.029 0.000 0.848 136 S N 1.020 116.706 115.700 -0.023 0.000 2.526 136 S HA 0.408 4.873 4.470 -0.009 0.000 0.293 136 S C 0.805 175.391 174.600 -0.024 0.000 1.092 136 S CA -0.382 57.808 58.200 -0.017 0.000 0.980 136 S CB 1.355 64.549 63.200 -0.011 0.000 1.048 136 S HN 0.336 nan 8.310 nan 0.000 0.483 137 S N 1.812 117.501 115.700 -0.017 0.000 2.535 137 S HA 0.065 4.530 4.470 -0.009 0.000 0.214 137 S C 1.654 176.246 174.600 -0.012 0.000 0.980 137 S CA -0.060 58.130 58.200 -0.018 0.000 0.907 137 S CB -0.128 63.064 63.200 -0.013 0.000 0.790 137 S HN 0.571 nan 8.310 nan 0.000 0.510 138 K N 2.382 122.777 120.400 -0.010 0.000 2.015 138 K HA -0.023 4.291 4.320 -0.009 0.000 0.216 138 K C 1.920 178.517 176.600 -0.005 0.000 1.052 138 K CA 2.071 58.354 56.287 -0.006 0.000 0.937 138 K CB -1.148 31.348 32.500 -0.006 0.000 0.719 138 K HN 0.611 nan 8.250 nan 0.000 0.446 139 S N -0.460 115.237 115.700 -0.005 0.000 2.572 139 S HA 0.138 4.603 4.470 -0.009 0.000 0.228 139 S C 0.344 174.944 174.600 0.001 0.000 0.963 139 S CA 0.255 58.455 58.200 0.001 0.000 0.939 139 S CB 0.545 63.747 63.200 0.004 0.000 0.804 139 S HN 0.705 nan 8.310 nan 0.000 0.480 140 T N 1.037 115.587 114.554 -0.006 0.000 2.908 140 T HA 0.537 4.882 4.350 -0.009 0.000 0.290 140 T C 0.258 174.952 174.700 -0.010 0.000 1.034 140 T CA -0.532 61.563 62.100 -0.009 0.000 1.010 140 T CB 1.533 70.388 68.868 -0.022 0.000 1.068 140 T HN 0.168 nan 8.240 nan 0.000 0.481 141 S N 2.320 118.014 115.700 -0.010 0.000 2.563 141 S HA 0.331 4.796 4.470 -0.009 0.000 0.269 141 S C 1.002 175.595 174.600 -0.010 0.000 1.364 141 S CA -0.091 58.103 58.200 -0.009 0.000 1.010 141 S CB -0.691 62.504 63.200 -0.010 0.000 0.877 141 S HN 1.378 nan 8.310 nan 0.000 0.549 142 G N -0.035 108.760 108.800 -0.007 0.000 2.265 142 G HA2 0.432 4.387 3.960 -0.009 0.000 0.240 142 G HA3 0.432 4.387 3.960 -0.009 0.000 0.240 142 G C 1.193 176.088 174.900 -0.008 0.000 1.270 142 G CA -0.130 44.966 45.100 -0.006 0.000 0.901 142 G HN 2.197 nan 8.290 nan 0.000 0.507 143 G N 1.249 110.045 108.800 -0.007 0.000 2.212 143 G HA2 -0.167 3.788 3.960 -0.009 0.000 0.266 143 G HA3 -0.167 3.788 3.960 -0.009 0.000 0.266 143 G C 0.577 175.470 174.900 -0.011 0.000 0.978 143 G CA 1.366 46.462 45.100 -0.006 0.000 0.632 143 G HN 1.819 nan 8.290 nan 0.000 0.537 144 T N -1.848 112.694 114.554 -0.020 0.000 2.924 144 T HA 0.932 5.277 4.350 -0.009 0.000 0.291 144 T C -0.244 174.429 174.700 -0.045 0.000 1.045 144 T CA 0.219 62.298 62.100 -0.036 0.000 1.015 144 T CB 2.526 71.369 68.868 -0.041 0.000 1.103 144 T HN 1.773 nan 8.240 nan 0.000 0.496 145 A N 0.544 123.320 122.820 -0.074 0.000 2.515 145 A HA 0.932 5.246 4.320 -0.009 0.000 0.296 145 A C -0.762 176.747 177.584 -0.125 0.000 1.094 145 A CA -0.978 51.011 52.037 -0.081 0.000 0.718 145 A CB 1.359 20.317 19.000 -0.070 0.000 1.307 145 A HN 1.477 nan 8.150 nan 0.000 0.408 146 A N 0.918 123.676 122.820 -0.103 0.000 2.287 146 A HA 0.704 5.019 4.320 -0.009 0.000 0.317 146 A C -0.594 176.918 177.584 -0.121 0.000 1.220 146 A CA -0.381 51.585 52.037 -0.119 0.000 0.835 146 A CB -0.030 18.933 19.000 -0.062 0.000 1.180 146 A HN 1.899 nan 8.150 nan 0.000 0.500 147 L N 0.719 121.826 121.223 -0.193 0.000 2.388 147 L HA 1.062 5.397 4.340 -0.009 0.000 0.264 147 L C 0.005 176.818 176.870 -0.094 0.000 0.998 147 L CA -0.369 54.395 54.840 -0.128 0.000 0.817 147 L CB 1.993 43.955 42.059 -0.160 0.000 1.338 147 L HN 0.766 nan 8.230 nan 0.000 0.414 148 G N -0.023 108.861 108.800 0.141 0.000 2.866 148 G HA2 0.677 4.632 3.960 -0.009 0.000 0.289 148 G HA3 0.677 4.632 3.960 -0.009 0.000 0.289 148 G C -1.823 173.343 174.900 0.443 0.000 1.396 148 G CA -0.735 44.580 45.100 0.358 0.000 0.848 148 G HN 0.790 nan 8.290 nan 0.000 0.515 149 c N -0.331 118.494 118.600 0.374 0.000 2.482 149 c HA 0.629 5.194 4.570 -0.009 0.000 0.317 149 c C -0.377 173.801 174.090 0.146 0.000 1.197 149 c CA -0.610 55.826 56.329 0.178 0.000 1.432 149 c CB 0.621 43.122 42.510 -0.015 0.000 2.062 149 c HN 0.760 nan 8.230 nan 0.000 0.471 150 L N 4.544 125.859 121.223 0.154 0.000 2.276 150 L HA 0.672 5.007 4.340 -0.009 0.000 0.286 150 L C -0.463 176.500 176.870 0.154 0.000 1.061 150 L CA 0.313 55.250 54.840 0.161 0.000 0.807 150 L CB 1.071 43.246 42.059 0.194 0.000 1.177 150 L HN 0.524 nan 8.230 nan 0.000 0.429 151 V N 5.880 125.876 119.914 0.137 0.000 2.259 151 V HA 0.373 4.488 4.120 -0.009 0.000 0.267 151 V C 0.182 176.421 176.094 0.242 0.000 1.051 151 V CA -0.663 61.701 62.300 0.107 0.000 0.830 151 V CB 0.426 32.247 31.823 -0.003 0.000 1.080 151 V HN 0.742 nan 8.190 nan 0.000 0.467 152 K N 2.932 123.475 120.400 0.238 0.000 2.156 152 K HA 0.364 4.678 4.320 -0.009 0.000 0.271 152 K C -0.518 176.229 176.600 0.245 0.000 0.995 152 K CA -0.413 56.026 56.287 0.254 0.000 0.890 152 K CB 0.699 33.368 32.500 0.281 0.000 1.073 152 K HN 0.656 nan 8.250 nan 0.000 0.454 153 D N 2.189 122.701 120.400 0.187 0.000 2.848 153 D HA -0.214 4.421 4.640 -0.009 0.000 0.245 153 D C -1.195 175.195 176.300 0.150 0.000 1.122 153 D CA 1.191 55.256 54.000 0.108 0.000 0.769 153 D CB -1.412 39.440 40.800 0.088 0.000 1.025 153 D HN 0.502 nan 8.370 nan 0.000 0.423 154 Y N -1.288 119.053 120.300 0.068 0.000 2.633 154 Y HA 0.840 5.386 4.550 -0.007 0.000 0.339 154 Y C -0.911 175.171 175.900 0.303 0.000 1.045 154 Y CA -1.862 56.248 58.100 0.017 0.000 1.098 154 Y CB 1.603 39.888 38.460 -0.291 0.000 1.296 154 Y HN 0.000 nan 8.280 nan 0.000 0.494 155 F N 2.269 122.376 119.950 0.262 0.000 2.680 155 F HA 0.576 5.096 4.527 -0.011 0.000 0.315 155 F C -3.189 172.855 175.800 0.405 0.000 1.099 155 F CA -1.704 56.494 58.000 0.330 0.000 1.033 155 F CB 2.032 41.126 39.000 0.156 0.000 1.285 155 F HN 0.476 nan 8.300 nan 0.000 0.457 156 P HA 0.241 nan 4.420 nan 0.000 0.284 156 P C -0.922 176.345 177.300 -0.056 0.000 1.292 156 P CA -0.240 62.462 63.100 -0.664 0.000 0.800 156 P CB 1.023 32.221 31.700 -0.837 0.000 1.188 157 E N 0.289 120.315 120.200 -0.289 0.000 2.458 157 E HA 0.052 4.397 4.350 -0.009 0.000 0.264 157 E C -1.844 174.687 176.600 -0.114 0.000 1.097 157 E CA -0.423 55.861 56.400 -0.193 0.000 0.973 157 E CB -0.666 28.789 29.700 -0.408 0.000 0.963 157 E HN 0.435 nan 8.360 nan 0.000 0.451 158 P HA 0.359 nan 4.420 nan 0.000 0.309 158 P C -0.931 176.366 177.300 -0.004 0.000 1.302 158 P CA -0.696 62.391 63.100 -0.022 0.000 0.835 158 P CB 1.121 32.791 31.700 -0.050 0.000 1.324 159 V N -0.107 119.779 119.914 -0.046 0.000 2.525 159 V HA 0.281 4.396 4.120 -0.009 0.000 0.299 159 V C -0.154 175.895 176.094 -0.075 0.000 1.034 159 V CA -0.329 61.896 62.300 -0.126 0.000 0.863 159 V CB 1.634 33.247 31.823 -0.350 0.000 0.999 159 V HN 0.500 nan 8.190 nan 0.000 0.423 160 T N 5.153 119.665 114.554 -0.071 0.000 2.814 160 T HA 0.500 4.845 4.350 -0.009 0.000 0.297 160 T C -0.217 174.440 174.700 -0.072 0.000 0.956 160 T CA -0.124 61.946 62.100 -0.051 0.000 1.123 160 T CB 0.904 69.746 68.868 -0.045 0.000 0.902 160 T HN 0.410 nan 8.240 nan 0.000 0.528 161 V N 3.367 123.252 119.914 -0.048 0.000 2.588 161 V HA 0.769 4.884 4.120 -0.009 0.000 0.304 161 V C -0.027 176.038 176.094 -0.048 0.000 1.042 161 V CA -0.924 61.321 62.300 -0.091 0.000 0.877 161 V CB 1.800 33.579 31.823 -0.074 0.000 0.996 161 V HN 1.060 nan 8.190 nan 0.000 0.425 162 S N 2.160 117.790 115.700 -0.118 0.000 2.697 162 S HA 0.851 5.316 4.470 -0.009 0.000 0.289 162 S C -1.948 172.574 174.600 -0.129 0.000 1.149 162 S CA -0.850 57.348 58.200 -0.004 0.000 0.850 162 S CB 1.968 65.190 63.200 0.037 0.000 1.151 162 S HN 0.536 nan 8.310 nan 0.000 0.491 163 W N 0.794 122.125 121.300 0.052 0.000 2.683 163 W HA 0.570 5.223 4.660 -0.012 0.000 0.329 163 W C -0.364 176.199 176.519 0.073 0.000 1.037 163 W CA -0.207 57.182 57.345 0.073 0.000 1.232 163 W CB 0.890 30.406 29.460 0.095 0.000 1.390 163 W HN 0.848 nan 8.180 nan 0.000 0.465 164 N N 1.866 120.724 118.700 0.263 0.000 2.738 164 N HA -0.243 4.492 4.740 -0.009 0.000 0.249 164 N C 0.289 175.857 175.510 0.097 0.000 1.047 164 N CA 1.593 54.740 53.050 0.161 0.000 0.707 164 N CB -1.703 36.891 38.487 0.178 0.000 0.937 164 N HN 0.529 nan 8.380 nan 0.000 0.545 165 S N -3.586 112.151 115.700 0.061 0.000 3.261 165 S HA -0.164 4.301 4.470 -0.009 0.000 0.287 165 S C 1.421 176.048 174.600 0.046 0.000 1.281 165 S CA 1.818 60.038 58.200 0.034 0.000 1.053 165 S CB -1.486 61.726 63.200 0.021 0.000 1.251 165 S HN 1.768 nan 8.310 nan 0.000 0.659 166 G N -0.401 108.446 108.800 0.078 0.000 2.238 166 G HA2 -0.024 3.931 3.960 -0.009 0.000 0.217 166 G HA3 -0.024 3.931 3.960 -0.009 0.000 0.217 166 G C 0.950 175.901 174.900 0.085 0.000 0.996 166 G CA 0.960 46.107 45.100 0.079 0.000 0.632 166 G HN 1.579 nan 8.290 nan 0.000 0.503 167 A N -0.069 122.801 122.820 0.083 0.000 1.851 167 A HA 0.356 4.671 4.320 -0.009 0.000 0.216 167 A C 1.450 179.088 177.584 0.091 0.000 1.195 167 A CA 1.852 53.933 52.037 0.074 0.000 0.622 167 A CB -0.326 18.711 19.000 0.063 0.000 0.831 167 A HN 1.433 nan 8.150 nan 0.000 0.444 168 L N 1.013 122.316 121.223 0.133 0.000 2.369 168 L HA 0.360 4.695 4.340 -0.009 0.000 0.279 168 L C 1.171 178.123 176.870 0.137 0.000 1.108 168 L CA 1.387 56.311 54.840 0.141 0.000 0.852 168 L CB 0.749 42.931 42.059 0.205 0.000 1.169 168 L HN 0.447 nan 8.230 nan 0.000 0.452 169 T N -0.514 114.092 114.554 0.086 0.000 3.028 169 T HA 0.249 4.593 4.350 -0.009 0.000 0.250 169 T C 0.688 175.412 174.700 0.041 0.000 0.979 169 T CA 0.190 62.337 62.100 0.078 0.000 1.004 169 T CB -0.036 68.869 68.868 0.062 0.000 1.120 169 T HN 0.456 nan 8.240 nan 0.000 0.482 170 S N 0.508 116.218 115.700 0.017 0.000 2.480 170 S HA 0.611 5.076 4.470 -0.009 0.000 0.286 170 S C 1.112 175.688 174.600 -0.039 0.000 1.180 170 S CA 0.175 58.370 58.200 -0.010 0.000 1.075 170 S CB 0.973 64.168 63.200 -0.009 0.000 0.996 170 S HN 1.049 nan 8.310 nan 0.000 0.487 171 G N 1.912 110.680 108.800 -0.054 0.000 2.316 171 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.203 171 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.203 171 G C -0.009 174.841 174.900 -0.084 0.000 0.999 171 G CA -0.310 44.740 45.100 -0.083 0.000 0.649 171 G HN 0.710 nan 8.290 nan 0.000 0.489 172 V N 2.554 122.431 119.914 -0.062 0.000 2.529 172 V HA 0.470 4.585 4.120 -0.009 0.000 0.292 172 V C 0.357 176.513 176.094 0.103 0.000 1.028 172 V CA 0.068 62.367 62.300 -0.001 0.000 1.074 172 V CB 1.153 33.038 31.823 0.103 0.000 0.958 172 V HN 0.449 nan 8.190 nan 0.000 0.481 173 H N 3.014 122.117 119.070 0.056 0.000 2.860 173 H HA 0.420 4.973 4.556 -0.006 0.000 0.312 173 H C -0.492 174.942 175.328 0.177 0.000 0.995 173 H CA -0.720 55.356 56.048 0.047 0.000 1.311 173 H CB 1.414 31.183 29.762 0.011 0.000 1.478 173 H HN 0.635 nan 8.280 nan 0.000 0.508 174 T N 7.061 121.824 114.554 0.347 0.000 2.910 174 T HA 0.230 4.575 4.350 -0.009 0.000 0.323 174 T C 0.429 175.225 174.700 0.159 0.000 1.091 174 T CA -0.407 61.855 62.100 0.271 0.000 0.960 174 T CB -0.598 68.406 68.868 0.226 0.000 1.024 174 T HN 0.296 nan 8.240 nan 0.000 0.509 175 F N 3.600 123.513 119.950 -0.061 0.000 2.589 175 F HA 0.210 4.734 4.527 -0.004 0.000 0.352 175 F C -1.338 174.475 175.800 0.022 0.000 1.168 175 F CA -1.583 56.358 58.000 -0.099 0.000 1.353 175 F CB -0.008 38.913 39.000 -0.132 0.000 1.116 175 F HN 0.339 nan 8.300 nan 0.000 0.608 176 P HA 0.146 nan 4.420 nan 0.000 0.269 176 P C -0.965 176.450 177.300 0.192 0.000 1.215 176 P CA -0.355 62.839 63.100 0.157 0.000 0.780 176 P CB 0.470 32.244 31.700 0.123 0.000 0.898 177 A N 1.869 124.796 122.820 0.178 0.000 2.346 177 A HA 0.389 4.704 4.320 -0.009 0.000 0.252 177 A C -0.322 177.394 177.584 0.220 0.000 1.089 177 A CA -0.193 51.978 52.037 0.223 0.000 0.797 177 A CB 0.082 19.211 19.000 0.216 0.000 1.047 177 A HN 0.368 nan 8.150 nan 0.000 0.494 178 V N 1.944 121.988 119.914 0.217 0.000 2.448 178 V HA 0.294 4.409 4.120 -0.009 0.000 0.295 178 V C -0.576 175.587 176.094 0.115 0.000 1.025 178 V CA -0.624 61.763 62.300 0.145 0.000 0.859 178 V CB 1.320 33.193 31.823 0.083 0.000 0.988 178 V HN 0.731 nan 8.190 nan 0.000 0.431 179 L N 5.863 127.120 121.223 0.056 0.000 2.260 179 L HA 0.434 4.768 4.340 -0.009 0.000 0.289 179 L C 0.353 177.147 176.870 -0.126 0.000 1.057 179 L CA 0.367 55.119 54.840 -0.147 0.000 0.811 179 L CB 0.801 42.793 42.059 -0.111 0.000 1.184 179 L HN 0.726 nan 8.230 nan 0.000 0.429 180 Q N 2.257 121.952 119.800 -0.174 0.000 2.316 180 Q HA 0.248 4.583 4.340 -0.009 0.000 0.215 180 Q C 1.172 177.107 176.000 -0.109 0.000 1.020 180 Q CA -0.323 55.413 55.803 -0.111 0.000 0.970 180 Q CB 0.671 29.348 28.738 -0.101 0.000 1.187 180 Q HN 0.696 nan 8.270 nan 0.000 0.546 181 S N 0.677 116.331 115.700 -0.078 0.000 2.359 181 S HA -0.191 4.273 4.470 -0.009 0.000 0.224 181 S C 1.953 176.498 174.600 -0.091 0.000 1.035 181 S CA 1.629 59.787 58.200 -0.071 0.000 1.018 181 S CB -0.399 62.770 63.200 -0.052 0.000 0.876 181 S HN 0.782 nan 8.310 nan 0.000 0.448 182 S N 1.280 116.922 115.700 -0.096 0.000 2.484 182 S HA 0.012 4.477 4.470 -0.009 0.000 0.250 182 S C 1.518 176.020 174.600 -0.164 0.000 0.995 182 S CA 0.847 58.979 58.200 -0.112 0.000 0.967 182 S CB -1.206 61.936 63.200 -0.098 0.000 0.752 182 S HN 1.046 nan 8.310 nan 0.000 0.517 183 G N 0.739 109.427 108.800 -0.187 0.000 2.295 183 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.287 183 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.287 183 G C -0.277 174.430 174.900 -0.322 0.000 1.055 183 G CA 0.541 45.489 45.100 -0.254 0.000 0.922 183 G HN 0.584 nan 8.290 nan 0.000 0.503 184 L N -1.635 119.412 121.223 -0.294 0.000 2.309 184 L HA 0.703 5.037 4.340 -0.009 0.000 0.261 184 L C 0.206 176.829 176.870 -0.411 0.000 1.021 184 L CA -1.554 53.132 54.840 -0.257 0.000 0.823 184 L CB 1.542 43.524 42.059 -0.128 0.000 1.366 184 L HN 0.136 nan 8.230 nan 0.000 0.423 185 Y N -0.423 119.691 120.300 -0.310 0.000 2.432 185 Y HA 0.524 5.069 4.550 -0.008 0.000 0.322 185 Y C 0.218 175.840 175.900 -0.464 0.000 1.246 185 Y CA -0.300 57.491 58.100 -0.514 0.000 1.268 185 Y CB 1.995 39.921 38.460 -0.889 0.000 1.276 185 Y HN 0.378 nan 8.280 nan 0.000 0.499 186 S N 1.734 117.458 115.700 0.040 0.000 2.543 186 S HA 0.606 5.071 4.470 -0.009 0.000 0.271 186 S C -1.688 173.088 174.600 0.293 0.000 1.148 186 S CA -0.790 57.553 58.200 0.237 0.000 0.914 186 S CB 1.302 64.586 63.200 0.140 0.000 1.096 186 S HN 0.535 nan 8.310 nan 0.000 0.471 187 L N 0.006 121.438 121.223 0.350 0.000 2.257 187 L HA 1.032 5.366 4.340 -0.009 0.000 0.257 187 L C -0.524 176.446 176.870 0.167 0.000 1.033 187 L CA -0.484 54.500 54.840 0.241 0.000 0.835 187 L CB 1.521 43.732 42.059 0.253 0.000 1.398 187 L HN 0.452 nan 8.230 nan 0.000 0.429 188 S N -0.041 115.744 115.700 0.142 0.000 2.538 188 S HA 0.715 5.180 4.470 -0.009 0.000 0.288 188 S C -1.000 173.726 174.600 0.209 0.000 1.108 188 S CA -0.580 57.686 58.200 0.110 0.000 0.971 188 S CB 1.553 64.730 63.200 -0.039 0.000 1.041 188 S HN 0.821 nan 8.310 nan 0.000 0.483 189 S N 2.301 118.156 115.700 0.259 0.000 2.498 189 S HA 0.670 5.135 4.470 -0.009 0.000 0.317 189 S C -0.738 174.149 174.600 0.477 0.000 1.090 189 S CA -0.623 57.820 58.200 0.405 0.000 1.089 189 S CB 0.315 63.776 63.200 0.435 0.000 0.997 189 S HN 0.678 nan 8.310 nan 0.000 0.470 190 V N 3.306 123.428 119.914 0.346 0.000 2.409 190 V HA 0.827 4.942 4.120 -0.009 0.000 0.291 190 V C -0.117 175.937 176.094 -0.066 0.000 1.020 190 V CA -0.796 61.588 62.300 0.139 0.000 0.848 190 V CB 1.096 32.998 31.823 0.133 0.000 0.990 190 V HN 0.565 nan 8.190 nan 0.000 0.430 191 V N 4.789 124.429 119.914 -0.457 0.000 2.667 191 V HA 0.814 4.928 4.120 -0.009 0.000 0.308 191 V C 0.401 176.247 176.094 -0.413 0.000 1.048 191 V CA 0.308 62.254 62.300 -0.588 0.000 0.928 191 V CB 2.567 33.680 31.823 -1.183 0.000 1.004 191 V HN 1.225 nan 8.190 nan 0.000 0.444 192 T N 3.673 118.055 114.554 -0.286 0.000 2.779 192 T HA 0.753 5.098 4.350 -0.009 0.000 0.280 192 T C -0.664 173.904 174.700 -0.219 0.000 0.987 192 T CA -0.490 61.483 62.100 -0.211 0.000 0.966 192 T CB 1.193 69.993 68.868 -0.113 0.000 0.933 192 T HN 1.250 nan 8.240 nan 0.000 0.442 193 V N -0.618 119.157 119.914 -0.232 0.000 2.971 193 V HA 0.761 4.876 4.120 -0.009 0.000 0.309 193 V C -3.155 172.877 176.094 -0.104 0.000 1.130 193 V CA -3.275 58.906 62.300 -0.198 0.000 0.964 193 V CB 1.746 33.319 31.823 -0.417 0.000 1.029 193 V HN 0.602 nan 8.190 nan 0.000 0.427 194 P HA -0.022 nan 4.420 nan 0.000 0.257 194 P C 0.996 178.300 177.300 0.007 0.000 1.144 194 P CA 0.845 63.948 63.100 0.005 0.000 0.761 194 P CB 0.509 32.236 31.700 0.045 0.000 0.734 195 S N 2.344 118.043 115.700 -0.001 0.000 2.382 195 S HA -0.132 4.332 4.470 -0.009 0.000 0.228 195 S C 1.850 176.465 174.600 0.025 0.000 1.027 195 S CA 1.830 60.032 58.200 0.004 0.000 0.991 195 S CB -0.371 62.829 63.200 -0.001 0.000 0.823 195 S HN 0.652 nan 8.310 nan 0.000 0.469 196 S N 1.538 117.255 115.700 0.029 0.000 2.406 196 S HA -0.067 4.398 4.470 -0.009 0.000 0.228 196 S C 1.913 176.543 174.600 0.050 0.000 1.020 196 S CA 1.068 59.288 58.200 0.033 0.000 0.965 196 S CB -0.576 62.639 63.200 0.025 0.000 0.798 196 S HN 0.608 nan 8.310 nan 0.000 0.488 197 S N 1.515 117.259 115.700 0.073 0.000 2.515 197 S HA 0.190 4.655 4.470 -0.009 0.000 0.231 197 S C 0.601 175.287 174.600 0.144 0.000 0.987 197 S CA -0.286 57.975 58.200 0.101 0.000 0.936 197 S CB -0.905 62.380 63.200 0.142 0.000 0.766 197 S HN 0.478 nan 8.310 nan 0.000 0.528 198 L N 2.096 123.407 121.223 0.146 0.000 2.513 198 L HA 0.425 4.760 4.340 -0.009 0.000 0.272 198 L C 1.554 178.478 176.870 0.089 0.000 1.187 198 L CA 0.669 55.598 54.840 0.149 0.000 0.895 198 L CB 0.058 42.177 42.059 0.100 0.000 1.147 198 L HN 0.496 nan 8.230 nan 0.000 0.483 199 G N 1.731 110.580 108.800 0.081 0.000 2.176 199 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.232 199 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.232 199 G C 0.541 175.456 174.900 0.026 0.000 0.986 199 G CA 0.455 45.584 45.100 0.047 0.000 0.643 199 G HN 0.691 nan 8.290 nan 0.000 0.522 200 T N -3.284 111.282 114.554 0.019 0.000 3.321 200 T HA 0.366 4.711 4.350 -0.009 0.000 0.251 200 T C 0.613 175.277 174.700 -0.059 0.000 0.999 200 T CA 0.234 62.328 62.100 -0.010 0.000 1.186 200 T CB 0.242 69.109 68.868 -0.002 0.000 1.163 200 T HN 0.153 nan 8.240 nan 0.000 0.399 201 Q N 3.137 122.878 119.800 -0.100 0.000 2.286 201 Q HA 0.301 4.636 4.340 -0.009 0.000 0.267 201 Q C -0.603 175.116 176.000 -0.468 0.000 1.028 201 Q CA 0.427 56.043 55.803 -0.312 0.000 0.901 201 Q CB 0.679 29.158 28.738 -0.432 0.000 1.183 201 Q HN 0.450 nan 8.270 nan 0.000 0.392 202 T N 4.617 118.945 114.554 -0.377 0.000 2.814 202 T HA 0.272 4.617 4.350 -0.009 0.000 0.297 202 T C -0.323 174.143 174.700 -0.389 0.000 0.956 202 T CA 0.039 61.991 62.100 -0.247 0.000 1.123 202 T CB 0.057 68.861 68.868 -0.107 0.000 0.902 202 T HN 0.246 nan 8.240 nan 0.000 0.528 203 Y N 2.495 122.865 120.300 0.117 0.000 2.335 203 Y HA 0.608 5.153 4.550 -0.008 0.000 0.338 203 Y C 0.159 176.211 175.900 0.254 0.000 0.977 203 Y CA -1.141 57.083 58.100 0.206 0.000 1.114 203 Y CB 1.053 39.629 38.460 0.193 0.000 1.182 203 Y HN 0.480 nan 8.280 nan 0.000 0.463 204 I N 3.623 124.449 120.570 0.427 0.000 2.534 204 I HA 0.334 4.498 4.170 -0.009 0.000 0.288 204 I C -0.774 175.333 176.117 -0.016 0.000 1.077 204 I CA -0.809 60.597 61.300 0.175 0.000 1.051 204 I CB 1.505 39.545 38.000 0.066 0.000 1.234 204 I HN 0.630 nan 8.210 nan 0.000 0.425 205 c N 2.792 121.114 118.600 -0.462 0.000 2.369 205 c HA 0.612 5.176 4.570 -0.009 0.000 0.358 205 c C -0.098 173.704 174.090 -0.479 0.000 1.274 205 c CA -0.690 55.049 56.329 -0.983 0.000 1.935 205 c CB -0.410 41.106 42.510 -1.656 0.000 2.431 205 c HN 0.821 nan 8.230 nan 0.000 0.545 206 N N 2.677 121.143 118.700 -0.389 0.000 2.485 206 N HA 0.516 5.251 4.740 -0.009 0.000 0.243 206 N C -0.545 174.829 175.510 -0.227 0.000 0.987 206 N CA -0.394 52.522 53.050 -0.224 0.000 0.940 206 N CB 1.494 39.899 38.487 -0.136 0.000 1.122 206 N HN 0.663 nan 8.380 nan 0.000 0.509 207 V N 2.057 121.849 119.914 -0.204 0.000 2.644 207 V HA 0.389 4.504 4.120 -0.009 0.000 0.295 207 V C 0.109 176.128 176.094 -0.125 0.000 1.053 207 V CA -0.700 61.494 62.300 -0.178 0.000 0.987 207 V CB 1.431 33.141 31.823 -0.188 0.000 1.006 207 V HN 0.726 nan 8.190 nan 0.000 0.472 208 N N 0.390 119.025 118.700 -0.107 0.000 2.336 208 N HA 0.346 5.081 4.740 -0.009 0.000 0.290 208 N C -1.246 174.244 175.510 -0.034 0.000 1.058 208 N CA -0.578 52.432 53.050 -0.067 0.000 0.865 208 N CB 1.218 39.667 38.487 -0.064 0.000 1.581 208 N HN 0.877 nan 8.380 nan 0.000 0.480 209 H N 3.264 122.255 119.070 -0.132 0.000 2.541 209 H HA 0.210 4.762 4.556 -0.008 0.000 0.246 209 H C 0.156 175.439 175.328 -0.075 0.000 1.341 209 H CA -0.266 55.705 56.048 -0.128 0.000 1.469 209 H CB 0.692 30.374 29.762 -0.133 0.000 1.472 209 H HN 0.591 nan 8.280 nan 0.000 0.503 210 K N 2.153 122.423 120.400 -0.216 0.000 2.113 210 K HA -0.107 4.208 4.320 -0.009 0.000 0.208 210 K C -0.986 175.472 176.600 -0.236 0.000 1.047 210 K CA 1.457 57.635 56.287 -0.181 0.000 0.928 210 K CB -0.477 31.944 32.500 -0.132 0.000 0.716 210 K HN 0.449 nan 8.250 nan 0.000 0.446 211 P HA -0.251 nan 4.420 nan 0.000 0.217 211 P C 1.200 178.385 177.300 -0.192 0.000 1.162 211 P CA 2.016 64.905 63.100 -0.353 0.000 0.901 211 P CB -0.008 31.351 31.700 -0.568 0.000 0.793 212 S N -3.181 112.431 115.700 -0.146 0.000 2.575 212 S HA 0.062 4.527 4.470 -0.009 0.000 0.215 212 S C 0.534 175.164 174.600 0.050 0.000 0.966 212 S CA -0.187 58.071 58.200 0.096 0.000 0.911 212 S CB -0.990 62.426 63.200 0.360 0.000 0.780 212 S HN 0.044 nan 8.310 nan 0.000 0.514 213 N N 1.441 120.136 118.700 -0.009 0.000 2.738 213 N HA -0.113 4.622 4.740 -0.009 0.000 0.249 213 N C -1.013 174.503 175.510 0.010 0.000 1.047 213 N CA 1.344 54.387 53.050 -0.011 0.000 0.707 213 N CB -2.039 36.439 38.487 -0.015 0.000 0.937 213 N HN 0.537 nan 8.380 nan 0.000 0.545 214 T N 0.641 115.215 114.554 0.034 0.000 2.856 214 T HA 0.573 4.918 4.350 -0.009 0.000 0.283 214 T C 0.306 175.004 174.700 -0.004 0.000 1.008 214 T CA -0.564 61.550 62.100 0.024 0.000 0.997 214 T CB 2.453 71.351 68.868 0.051 0.000 0.992 214 T HN 0.033 nan 8.240 nan 0.000 0.454 215 K N 1.579 121.962 120.400 -0.030 0.000 2.468 215 K HA 0.727 5.041 4.320 -0.009 0.000 0.252 215 K C -1.559 174.999 176.600 -0.069 0.000 0.932 215 K CA -0.797 55.459 56.287 -0.051 0.000 0.794 215 K CB 2.575 35.047 32.500 -0.047 0.000 1.241 215 K HN 0.284 nan 8.250 nan 0.000 0.428 216 V N 2.162 122.019 119.914 -0.095 0.000 2.638 216 V HA 0.244 4.359 4.120 -0.009 0.000 0.306 216 V C -1.174 174.847 176.094 -0.123 0.000 1.052 216 V CA -0.886 61.347 62.300 -0.110 0.000 0.885 216 V CB 1.988 33.727 31.823 -0.140 0.000 0.999 216 V HN 0.719 nan 8.190 nan 0.000 0.424 217 D N 3.544 123.883 120.400 -0.103 0.000 2.485 217 D HA 0.253 4.887 4.640 -0.009 0.000 0.256 217 D C -0.085 176.158 176.300 -0.095 0.000 1.141 217 D CA -0.540 53.398 54.000 -0.105 0.000 0.942 217 D CB 1.405 42.162 40.800 -0.070 0.000 1.003 217 D HN 0.266 nan 8.370 nan 0.000 0.507 218 K N 1.659 121.983 120.400 -0.126 0.000 2.339 218 K HA 0.072 4.387 4.320 -0.009 0.000 0.286 218 K C 0.066 176.645 176.600 -0.036 0.000 1.050 218 K CA -0.365 55.870 56.287 -0.087 0.000 0.956 218 K CB 0.651 33.088 32.500 -0.105 0.000 0.990 218 K HN 0.020 nan 8.250 nan 0.000 0.475 219 K N 3.651 124.060 120.400 0.015 0.000 2.276 219 K HA 0.212 4.527 4.320 -0.009 0.000 0.283 219 K C -1.087 175.584 176.600 0.118 0.000 1.044 219 K CA -0.589 55.742 56.287 0.075 0.000 0.944 219 K CB 0.728 33.262 32.500 0.057 0.000 1.012 219 K HN 0.346 nan 8.250 nan 0.000 0.472 220 V N 4.251 124.287 119.914 0.203 0.000 2.328 220 V HA 0.289 4.404 4.120 -0.009 0.000 0.278 220 V C -0.288 175.922 176.094 0.193 0.000 1.021 220 V CA -0.766 61.664 62.300 0.215 0.000 0.838 220 V CB 0.950 32.961 31.823 0.312 0.000 0.999 220 V HN 0.811 nan 8.190 nan 0.000 0.447 221 E N 4.819 125.101 120.200 0.137 0.000 2.212 221 E HA 0.514 4.859 4.350 -0.009 0.000 0.270 221 E C -2.501 174.155 176.600 0.094 0.000 0.956 221 E CA -2.018 54.451 56.400 0.115 0.000 0.825 221 E CB 1.701 31.452 29.700 0.086 0.000 1.167 221 E HN 0.491 nan 8.360 nan 0.000 0.400 222 P HA 0.026 nan 4.420 nan 0.000 0.266 222 P C -0.602 176.726 177.300 0.048 0.000 1.193 222 P CA 0.287 63.423 63.100 0.059 0.000 0.770 222 P CB 0.345 32.078 31.700 0.056 0.000 0.836 223 K N 0.000 120.423 120.400 0.038 0.000 2.780 223 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 223 K CA 0.000 56.306 56.287 0.032 0.000 0.838 223 K CB 0.000 32.516 32.500 0.026 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543