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 1g3b_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 4.031 123.961 119.914 0.026 0.000 2.435 17 V HA 0.693 4.813 4.120 0.000 0.000 0.290 17 V C 1.099 177.199 176.094 0.011 0.000 1.030 17 V CA 0.466 62.776 62.300 0.016 0.000 0.881 17 V CB 1.340 33.177 31.823 0.024 0.000 0.983 17 V HN 1.143 nan 8.190 nan 0.000 0.445 18 G N 3.575 112.375 108.800 -0.000 0.000 2.160 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.251 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.251 18 G C 0.470 175.378 174.900 0.013 0.000 1.008 18 G CA 0.275 45.370 45.100 -0.008 0.000 0.724 18 G HN 1.290 nan 8.290 nan 0.000 0.514 19 G N -0.765 108.044 108.800 0.016 0.000 2.736 19 G HA2 0.880 4.840 3.960 0.000 0.000 0.229 19 G HA3 0.880 4.840 3.960 0.000 0.000 0.229 19 G C -0.333 174.623 174.900 0.094 0.000 1.380 19 G CA -0.386 44.731 45.100 0.028 0.000 1.040 19 G HN 1.291 nan 8.290 nan 0.000 0.568 20 Y N -3.231 117.053 120.300 -0.027 0.000 2.609 20 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 20 Y C -0.171 175.706 175.900 -0.038 0.000 1.058 20 Y CA -1.430 56.654 58.100 -0.028 0.000 1.055 20 Y CB 0.573 39.019 38.460 -0.023 0.000 1.292 20 Y HN 0.400 nan 8.280 nan 0.000 0.476 21 T N 1.682 116.290 114.554 0.090 0.000 2.769 21 T HA 0.078 4.429 4.350 0.000 0.000 0.293 21 T C 0.851 175.575 174.700 0.038 0.000 0.931 21 T CA -0.218 61.883 62.100 0.001 0.000 1.139 21 T CB 0.173 69.066 68.868 0.043 0.000 0.881 21 T HN 0.916 nan 8.240 nan 0.000 0.532 22 c N 2.760 121.282 118.600 -0.130 0.000 2.413 22 c HA 0.314 4.884 4.570 0.000 0.000 0.276 22 c C 1.702 175.811 174.090 0.031 0.000 1.236 22 c CA 0.516 56.799 56.329 -0.077 0.000 1.735 22 c CB -1.629 40.768 42.510 -0.188 0.000 2.031 22 c HN 1.240 nan 8.230 nan 0.000 0.474 23 G N -0.883 107.918 108.800 0.001 0.000 2.885 23 G HA2 0.434 4.394 3.960 0.000 0.000 0.685 23 G HA3 0.434 4.394 3.960 0.000 0.000 0.685 23 G C -0.499 174.401 174.900 0.001 0.000 1.216 23 G CA -0.479 44.632 45.100 0.019 0.000 0.790 23 G HN 1.059 nan 8.290 nan 0.000 0.631 24 A N 2.282 125.111 122.820 0.015 0.000 2.561 24 A HA 0.451 4.771 4.320 0.000 0.000 0.251 24 A C 1.490 179.078 177.584 0.008 0.000 1.062 24 A CA 1.149 53.198 52.037 0.020 0.000 0.761 24 A CB -0.239 18.778 19.000 0.029 0.000 0.986 24 A HN 2.003 nan 8.150 nan 0.000 0.510 25 N N 1.129 119.831 118.700 0.003 0.000 2.725 25 N HA -0.197 4.544 4.740 0.000 0.000 0.249 25 N C 0.853 176.342 175.510 -0.035 0.000 1.103 25 N CA 1.579 54.621 53.050 -0.012 0.000 0.707 25 N CB -1.757 36.734 38.487 0.007 0.000 1.043 25 N HN 1.070 nan 8.380 nan 0.000 0.553 26 T N -4.153 110.371 114.554 -0.050 0.000 3.100 26 T HA 0.232 4.582 4.350 0.000 0.000 0.253 26 T C 0.813 175.453 174.700 -0.101 0.000 1.118 26 T CA 0.325 62.398 62.100 -0.044 0.000 1.058 26 T CB 0.464 69.323 68.868 -0.015 0.000 0.953 26 T HN 0.035 nan 8.240 nan 0.000 0.515 27 V N 3.562 123.354 119.914 -0.203 0.000 2.320 27 V HA 0.290 4.410 4.120 0.000 0.000 0.257 27 V C -1.539 174.253 176.094 -0.504 0.000 0.996 27 V CA -1.682 60.344 62.300 -0.456 0.000 0.928 27 V CB 1.128 32.657 31.823 -0.489 0.000 1.169 27 V HN 0.157 nan 8.190 nan 0.000 0.475 28 P HA -0.185 nan 4.420 nan 0.000 0.220 28 P C 1.075 178.327 177.300 -0.079 0.000 1.144 28 P CA 1.532 64.557 63.100 -0.125 0.000 0.800 28 P CB 0.078 31.777 31.700 -0.002 0.000 0.772 29 Y N -1.238 119.090 120.300 0.046 0.000 2.482 29 Y HA 0.381 4.932 4.550 0.001 0.000 0.270 29 Y C 1.211 177.150 175.900 0.066 0.000 1.152 29 Y CA -1.135 56.998 58.100 0.055 0.000 1.292 29 Y CB -1.387 37.102 38.460 0.047 0.000 1.070 29 Y HN -0.125 nan 8.280 nan 0.000 0.528 30 Q N 2.735 122.422 119.800 -0.188 0.000 2.313 30 Q HA 0.426 4.766 4.340 0.000 0.000 0.266 30 Q C -0.475 175.616 176.000 0.151 0.000 0.989 30 Q CA -0.394 55.403 55.803 -0.009 0.000 0.890 30 Q CB 1.232 29.857 28.738 -0.188 0.000 1.200 30 Q HN 0.352 nan 8.270 nan 0.000 0.396 31 V N 0.810 120.852 119.914 0.212 0.000 3.001 31 V HA 0.850 4.970 4.120 0.000 0.000 0.314 31 V C -0.786 175.460 176.094 0.252 0.000 1.099 31 V CA -0.691 61.728 62.300 0.198 0.000 0.989 31 V CB 2.071 33.958 31.823 0.105 0.000 1.040 31 V HN 0.734 nan 8.190 nan 0.000 0.434 32 S N 3.126 118.876 115.700 0.083 0.000 2.478 32 S HA 0.694 5.164 4.470 0.000 0.000 0.312 32 S C -0.701 173.768 174.600 -0.219 0.000 1.094 32 S CA -0.740 57.446 58.200 -0.023 0.000 1.081 32 S CB 0.656 63.636 63.200 -0.367 0.000 1.007 32 S HN 0.806 nan 8.310 nan 0.000 0.475 33 L N 4.844 125.803 121.223 -0.440 0.000 2.276 33 L HA 0.490 4.830 4.340 0.000 0.000 0.286 33 L C 0.401 176.796 176.870 -0.793 0.000 1.061 33 L CA -0.541 53.899 54.840 -0.667 0.000 0.807 33 L CB 0.937 42.377 42.059 -1.031 0.000 1.177 33 L HN 0.732 nan 8.230 nan 0.000 0.429 38 G N 0.559 109.263 108.800 -0.159 0.000 2.176 38 G HA2 -0.062 3.898 3.960 0.000 0.000 0.232 38 G HA3 -0.062 3.898 3.960 0.000 0.000 0.232 38 G C -0.188 174.809 174.900 0.162 0.000 0.986 38 G CA 0.651 45.765 45.100 0.024 0.000 0.643 38 G HN 2.096 nan 8.290 nan 0.000 0.522 39 Y N -2.742 117.530 120.300 -0.047 0.000 2.687 39 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 39 Y C -0.597 175.293 175.900 -0.017 0.000 1.189 39 Y CA -1.465 56.608 58.100 -0.046 0.000 1.097 39 Y CB 0.063 38.496 38.460 -0.044 0.000 1.342 39 Y HN 0.478 nan 8.280 nan 0.000 0.461 40 H N 2.648 121.661 119.070 -0.095 0.000 2.848 40 H HA 0.372 4.928 4.556 0.000 0.000 0.317 40 H C -0.054 175.241 175.328 -0.055 0.000 1.046 40 H CA 0.231 56.147 56.048 -0.221 0.000 1.470 40 H CB 0.580 30.181 29.762 -0.269 0.000 1.483 40 H HN 0.658 nan 8.280 nan 0.000 0.548 41 F N 1.193 120.683 119.950 -0.766 0.000 2.834 41 F HA 0.446 4.974 4.527 0.000 0.000 0.332 41 F C -0.526 175.003 175.800 -0.451 0.000 1.056 41 F CA -0.725 57.002 58.000 -0.455 0.000 1.178 41 F CB 0.024 38.830 39.000 -0.323 0.000 1.037 41 F HN 0.459 nan 8.300 nan 0.000 0.580 42 c N 0.509 118.387 118.600 -1.204 0.000 3.312 42 c HA 0.753 5.323 4.570 0.000 0.000 0.332 42 c C 0.592 174.435 174.090 -0.412 0.000 1.340 42 c CA -0.574 55.389 56.329 -0.610 0.000 1.265 42 c CB 1.162 43.389 42.510 -0.472 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.090 108.686 108.800 -0.040 0.000 2.583 43 G HA2 0.836 4.796 3.960 0.000 0.000 0.312 43 G HA3 0.836 4.796 3.960 0.000 0.000 0.312 43 G C -0.295 174.627 174.900 0.036 0.000 1.275 43 G CA 0.168 45.348 45.100 0.133 0.000 1.022 43 G HN 1.461 nan 8.290 nan 0.000 0.501 44 G N -1.844 107.016 108.800 0.100 0.000 2.506 44 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 44 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 44 G C -1.389 173.599 174.900 0.145 0.000 1.425 44 G CA -0.302 44.849 45.100 0.085 0.000 0.788 44 G HN 0.877 nan 8.290 nan 0.000 0.490 45 S N -0.681 115.108 115.700 0.150 0.000 2.521 45 S HA 0.543 5.013 4.470 0.000 0.000 0.295 45 S C -0.891 173.813 174.600 0.172 0.000 1.098 45 S CA -0.510 57.810 58.200 0.201 0.000 0.999 45 S CB 1.764 65.065 63.200 0.167 0.000 1.034 45 S HN 0.761 nan 8.310 nan 0.000 0.483 46 L N 4.845 126.188 121.223 0.200 0.000 2.313 46 L HA 0.464 4.804 4.340 0.000 0.000 0.282 46 L C 0.604 177.562 176.870 0.146 0.000 1.092 46 L CA 0.151 55.090 54.840 0.166 0.000 0.831 46 L CB 0.125 42.281 42.059 0.162 0.000 1.159 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.075 121.729 120.570 0.140 0.000 3.941 47 I HA 0.415 4.585 4.170 0.000 0.000 0.321 47 I C -0.145 176.033 176.117 0.102 0.000 1.284 47 I CA -0.154 61.206 61.300 0.101 0.000 1.226 47 I CB -0.101 37.948 38.000 0.082 0.000 1.045 47 I HN 0.700 nan 8.210 nan 0.000 0.420 48 N N -0.454 118.332 118.700 0.143 0.000 3.261 48 N HA 0.088 4.828 4.740 0.000 0.000 0.248 48 N C 0.421 176.016 175.510 0.142 0.000 1.498 48 N CA -0.090 53.041 53.050 0.135 0.000 0.884 48 N CB 0.590 39.163 38.487 0.143 0.000 1.428 48 N HN -0.095 nan 8.380 nan 0.000 0.517 49 S N -1.386 114.383 115.700 0.115 0.000 2.440 49 S HA -0.180 4.291 4.470 0.000 0.000 0.238 49 S C 0.684 175.322 174.600 0.064 0.000 1.010 49 S CA 1.215 59.465 58.200 0.083 0.000 0.972 49 S CB -0.502 62.736 63.200 0.063 0.000 0.774 49 S HN 0.634 nan 8.310 nan 0.000 0.501 50 Q N -1.307 118.552 119.800 0.098 0.000 2.164 50 Q HA 0.270 4.610 4.340 0.000 0.000 0.226 50 Q C -1.202 174.664 176.000 -0.222 0.000 0.813 50 Q CA -0.230 55.535 55.803 -0.063 0.000 0.978 50 Q CB 0.682 29.351 28.738 -0.116 0.000 1.149 50 Q HN 0.616 nan 8.270 nan 0.000 0.489 51 W N 0.407 121.715 121.300 0.013 0.000 2.819 51 W HA 0.561 5.222 4.660 0.001 0.000 0.337 51 W C -0.717 175.818 176.519 0.025 0.000 1.077 51 W CA -0.614 56.738 57.345 0.012 0.000 1.226 51 W CB 1.434 30.892 29.460 -0.003 0.000 1.419 51 W HN -0.358 nan 8.180 nan 0.000 0.502 52 V N 3.363 123.437 119.914 0.266 0.000 2.680 52 V HA 0.565 4.685 4.120 0.000 0.000 0.309 52 V C -0.896 175.315 176.094 0.195 0.000 1.052 52 V CA -1.203 61.206 62.300 0.181 0.000 0.908 52 V CB 1.889 33.773 31.823 0.100 0.000 1.001 52 V HN 0.328 nan 8.190 nan 0.000 0.431 53 V N 3.952 123.959 119.914 0.155 0.000 2.513 53 V HA 0.881 5.001 4.120 0.000 0.000 0.299 53 V C -0.078 176.074 176.094 0.098 0.000 1.035 53 V CA 0.512 62.895 62.300 0.139 0.000 0.889 53 V CB 1.858 33.758 31.823 0.128 0.000 0.988 53 V HN 1.049 nan 8.190 nan 0.000 0.440 54 S N 4.436 120.179 115.700 0.072 0.000 2.880 54 S HA 0.886 5.357 4.470 0.000 0.000 0.308 54 S C -0.485 174.100 174.600 -0.024 0.000 1.195 54 S CA -0.019 58.193 58.200 0.020 0.000 0.866 54 S CB 1.583 64.777 63.200 -0.010 0.000 1.254 54 S HN 1.540 nan 8.310 nan 0.000 0.571 55 A N 0.528 123.286 122.820 -0.104 0.000 2.304 55 A HA 0.758 5.078 4.320 0.000 0.000 0.301 55 A C 1.140 178.575 177.584 -0.248 0.000 1.132 55 A CA 0.146 52.076 52.037 -0.178 0.000 0.819 55 A CB 0.467 19.288 19.000 -0.298 0.000 1.094 55 A HN 1.342 nan 8.150 nan 0.000 0.492 56 A N 0.997 123.628 122.820 -0.314 0.000 1.972 56 A HA -0.144 4.177 4.320 0.000 0.000 0.219 56 A C 1.701 179.016 177.584 -0.449 0.000 1.169 56 A CA 1.720 53.447 52.037 -0.518 0.000 0.635 56 A CB -0.956 17.367 19.000 -1.127 0.000 0.810 56 A HN 1.067 nan 8.150 nan 0.000 0.446 57 H N -2.293 116.612 119.070 -0.274 0.000 2.563 57 H HA 0.018 4.574 4.556 0.000 0.000 0.272 57 H C 1.233 176.604 175.328 0.071 0.000 1.005 57 H CA 1.128 57.171 56.048 -0.010 0.000 1.171 57 H CB -0.627 29.204 29.762 0.115 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 0.878 119.342 118.600 -0.227 0.000 2.697 58 c HA 0.088 4.658 4.570 0.000 0.000 0.267 58 c C 0.821 174.982 174.090 0.118 0.000 1.278 58 c CA -0.689 55.633 56.329 -0.012 0.000 1.708 58 c CB -2.008 40.459 42.510 -0.073 0.000 1.860 58 c HN 0.553 nan 8.230 nan 0.000 0.589 59 Y N 4.032 124.314 120.300 -0.030 0.000 2.597 59 Y HA 0.347 4.898 4.550 0.001 0.000 0.336 59 Y C 0.474 176.344 175.900 -0.050 0.000 1.216 59 Y CA 0.548 58.637 58.100 -0.019 0.000 1.463 59 Y CB 0.138 38.577 38.460 -0.035 0.000 1.303 59 Y HN 0.472 nan 8.280 nan 0.000 0.576 60 K N 2.472 122.156 120.400 -1.193 0.000 2.703 60 K HA 0.446 4.766 4.320 0.000 0.000 0.285 60 K C -1.521 174.570 176.600 -0.848 0.000 1.014 60 K CA -0.664 55.051 56.287 -0.954 0.000 0.858 60 K CB 0.378 32.499 32.500 -0.633 0.000 1.467 60 K HN 0.620 nan 8.250 nan 0.000 0.383 61 S N -0.417 114.967 115.700 -0.526 0.000 2.632 61 S HA 0.589 5.059 4.470 0.000 0.000 0.267 61 S C 0.910 175.375 174.600 -0.226 0.000 1.276 61 S CA 0.187 58.211 58.200 -0.293 0.000 0.998 61 S CB 0.798 63.908 63.200 -0.150 0.000 0.953 61 S HN 1.741 nan 8.310 nan 0.000 0.547 62 G N 0.525 109.238 108.800 -0.145 0.000 2.272 62 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 62 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 62 G C -0.209 174.620 174.900 -0.117 0.000 1.067 62 G CA 0.040 45.069 45.100 -0.118 0.000 0.902 62 G HN 0.788 nan 8.290 nan 0.000 0.500 63 I N 0.203 120.716 120.570 -0.094 0.000 2.395 63 I HA 0.359 4.529 4.170 0.000 0.000 0.289 63 I C 0.715 176.793 176.117 -0.064 0.000 1.023 63 I CA -0.285 60.991 61.300 -0.041 0.000 1.350 63 I CB 1.468 39.470 38.000 0.004 0.000 1.409 63 I HN 0.472 nan 8.210 nan 0.000 0.507 64 Q N 6.551 126.296 119.800 -0.092 0.000 3.018 64 Q HA 0.677 5.017 4.340 0.000 0.000 0.209 64 Q C -1.096 174.806 176.000 -0.163 0.000 1.036 64 Q CA -0.833 54.893 55.803 -0.129 0.000 0.886 64 Q CB 1.816 30.446 28.738 -0.179 0.000 2.058 64 Q HN 0.556 nan 8.270 nan 0.000 0.452 65 R N 0.619 121.048 120.500 -0.119 0.000 3.008 65 R HA 0.320 4.660 4.340 0.000 0.000 0.284 65 R C -1.322 175.011 176.300 0.055 0.000 1.187 65 R CA -0.186 55.887 56.100 -0.045 0.000 1.139 65 R CB 0.557 30.684 30.300 -0.287 0.000 1.273 65 R HN 0.499 nan 8.270 nan 0.000 0.410 70 E N 0.249 120.546 120.200 0.161 0.000 2.319 70 E HA 0.455 4.805 4.350 0.000 0.000 0.268 70 E C 0.029 176.815 176.600 0.309 0.000 1.050 70 E CA -0.249 56.258 56.400 0.179 0.000 0.878 70 E CB 2.600 32.327 29.700 0.046 0.000 1.066 70 E HN 0.186 nan 8.360 nan 0.000 0.406 71 D N 0.803 121.359 120.400 0.260 0.000 3.045 71 D HA -0.041 4.599 4.640 0.000 0.000 0.196 71 D C -0.232 176.268 176.300 0.335 0.000 1.520 71 D CA -0.119 54.061 54.000 0.300 0.000 1.466 71 D CB 0.122 41.009 40.800 0.146 0.000 1.152 71 D HN 0.364 nan 8.370 nan 0.000 0.254 72 N N 0.746 119.544 118.700 0.165 0.000 2.402 72 N HA 0.147 4.887 4.740 0.000 0.000 0.252 72 N C 1.391 176.903 175.510 0.002 0.000 1.118 72 N CA -0.077 53.037 53.050 0.107 0.000 0.945 72 N CB 0.457 38.986 38.487 0.070 0.000 1.147 72 N HN 0.314 nan 8.380 nan 0.000 0.495 73 I N 0.400 120.885 120.570 -0.142 0.000 3.334 73 I HA 0.017 4.188 4.170 0.000 0.000 0.282 73 I C 0.238 176.264 176.117 -0.151 0.000 1.313 73 I CA 0.731 61.846 61.300 -0.307 0.000 1.396 73 I CB -0.191 37.379 38.000 -0.717 0.000 1.054 73 I HN 0.487 nan 8.210 nan 0.000 0.495 74 N N 0.024 118.685 118.700 -0.064 0.000 2.205 74 N HA 0.254 4.994 4.740 0.000 0.000 0.201 74 N C -0.568 174.947 175.510 0.009 0.000 1.128 74 N CA -0.073 52.964 53.050 -0.022 0.000 0.867 74 N CB 1.357 39.842 38.487 -0.004 0.000 0.996 74 N HN 0.103 nan 8.380 nan 0.000 0.503 75 V N 1.248 121.172 119.914 0.017 0.000 2.709 75 V HA 0.279 4.399 4.120 0.000 0.000 0.308 75 V C -0.309 175.805 176.094 0.034 0.000 1.062 75 V CA -0.929 61.387 62.300 0.026 0.000 0.901 75 V CB 2.432 34.270 31.823 0.024 0.000 1.003 75 V HN -0.254 nan 8.190 nan 0.000 0.425 76 V N 4.370 124.300 119.914 0.028 0.000 2.387 76 V HA 0.197 4.317 4.120 0.000 0.000 0.260 76 V C 0.966 177.055 176.094 -0.008 0.000 1.054 76 V CA 0.269 62.571 62.300 0.004 0.000 0.967 76 V CB 0.514 32.320 31.823 -0.029 0.000 1.036 76 V HN 1.027 nan 8.190 nan 0.000 0.481 77 E N 3.462 123.660 120.200 -0.002 0.000 2.431 77 E HA 0.415 4.765 4.350 0.000 0.000 0.200 77 E C 0.954 177.546 176.600 -0.013 0.000 0.995 77 E CA 0.470 56.870 56.400 0.000 0.000 0.915 77 E CB 0.828 30.539 29.700 0.018 0.000 0.930 77 E HN 0.921 nan 8.360 nan 0.000 0.496 78 G N 1.162 109.944 108.800 -0.031 0.000 2.576 78 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 78 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 78 G C -0.131 174.750 174.900 -0.030 0.000 1.242 78 G CA -0.420 44.656 45.100 -0.040 0.000 0.819 78 G HN 0.045 nan 8.290 nan 0.000 0.655 79 N N -1.500 117.176 118.700 -0.040 0.000 2.980 79 N HA -0.142 4.599 4.740 0.000 0.000 0.213 79 N C 0.464 175.959 175.510 -0.025 0.000 0.892 79 N CA 2.033 55.070 53.050 -0.022 0.000 1.025 79 N CB -0.834 37.654 38.487 0.001 0.000 1.030 79 N HN 0.908 nan 8.380 nan 0.000 0.585 80 E N 1.277 121.440 120.200 -0.061 0.000 2.383 80 E HA 0.340 4.691 4.350 0.000 0.000 0.264 80 E C 0.104 176.624 176.600 -0.133 0.000 1.050 80 E CA 0.445 56.806 56.400 -0.064 0.000 0.896 80 E CB 0.645 30.265 29.700 -0.134 0.000 0.982 80 E HN 0.116 nan 8.360 nan 0.000 0.424 81 Q N 1.727 121.523 119.800 -0.007 0.000 2.275 81 Q HA 0.336 4.677 4.340 0.000 0.000 0.266 81 Q C -1.348 174.805 176.000 0.255 0.000 1.002 81 Q CA -0.605 55.204 55.803 0.010 0.000 0.761 81 Q CB 1.225 29.983 28.738 0.033 0.000 1.255 81 Q HN 0.367 nan 8.270 nan 0.000 0.446 82 F N 3.492 123.421 119.950 -0.035 0.000 2.404 82 F HA 0.557 5.084 4.527 0.001 0.000 0.354 82 F C 0.073 175.848 175.800 -0.042 0.000 1.122 82 F CA -1.192 56.781 58.000 -0.044 0.000 1.080 82 F CB 0.679 39.651 39.000 -0.046 0.000 1.131 82 F HN 0.343 nan 8.300 nan 0.000 0.471 83 I N 1.983 122.629 120.570 0.127 0.000 2.569 83 I HA 0.245 4.415 4.170 0.000 0.000 0.290 83 I C -0.094 176.019 176.117 -0.006 0.000 1.088 83 I CA -0.584 60.742 61.300 0.043 0.000 1.047 83 I CB 2.214 40.225 38.000 0.017 0.000 1.237 83 I HN 0.314 nan 8.210 nan 0.000 0.421 84 S N 3.586 119.275 115.700 -0.018 0.000 2.576 84 S HA 0.458 4.929 4.470 0.000 0.000 0.276 84 S C 0.282 174.846 174.600 -0.061 0.000 1.339 84 S CA -0.632 57.543 58.200 -0.042 0.000 1.039 84 S CB 1.204 64.382 63.200 -0.036 0.000 0.902 84 S HN 0.679 nan 8.310 nan 0.000 0.516 85 A N 1.929 124.710 122.820 -0.065 0.000 2.362 85 A HA 0.418 4.738 4.320 0.000 0.000 0.276 85 A C 1.246 178.784 177.584 -0.078 0.000 1.153 85 A CA -0.347 51.643 52.037 -0.078 0.000 0.813 85 A CB 0.150 19.117 19.000 -0.055 0.000 1.081 85 A HN 0.894 nan 8.150 nan 0.000 0.507 86 S N 1.685 117.318 115.700 -0.111 0.000 2.439 86 S HA 0.131 4.601 4.470 0.000 0.000 0.224 86 S C 0.504 175.063 174.600 -0.069 0.000 1.029 86 S CA 0.772 58.915 58.200 -0.095 0.000 0.946 86 S CB -0.362 62.762 63.200 -0.127 0.000 0.797 86 S HN 0.950 nan 8.310 nan 0.000 0.504 87 K N -0.276 120.076 120.400 -0.080 0.000 2.578 87 K HA 0.593 4.913 4.320 0.000 0.000 0.269 87 K C -1.786 174.829 176.600 0.025 0.000 0.941 87 K CA -0.646 55.634 56.287 -0.012 0.000 0.847 87 K CB 1.398 33.893 32.500 -0.009 0.000 1.397 87 K HN -0.075 nan 8.250 nan 0.000 0.422 88 S N 2.314 118.087 115.700 0.121 0.000 2.473 88 S HA 0.541 5.012 4.470 0.000 0.000 0.307 88 S C -0.528 174.173 174.600 0.168 0.000 1.094 88 S CA -0.807 57.504 58.200 0.185 0.000 1.070 88 S CB 0.532 63.926 63.200 0.323 0.000 1.019 88 S HN 0.507 nan 8.310 nan 0.000 0.480 89 I N 3.158 123.840 120.570 0.186 0.000 2.405 89 I HA 0.291 4.461 4.170 0.000 0.000 0.280 89 I C -0.544 175.689 176.117 0.194 0.000 1.027 89 I CA -0.700 60.704 61.300 0.173 0.000 1.161 89 I CB 1.206 39.333 38.000 0.211 0.000 1.300 89 I HN 0.251 nan 8.210 nan 0.000 0.463 90 V N 5.329 125.283 119.914 0.065 0.000 2.583 90 V HA 0.058 4.179 4.120 0.000 0.000 0.287 90 V C 0.748 176.909 176.094 0.112 0.000 1.051 90 V CA -0.408 61.904 62.300 0.019 0.000 1.010 90 V CB 0.881 32.617 31.823 -0.146 0.000 0.988 90 V HN 0.585 nan 8.190 nan 0.000 0.478 91 H N 7.154 126.196 119.070 -0.046 0.000 3.094 91 H HA 0.015 4.571 4.556 0.000 0.000 0.320 91 H C -1.706 173.594 175.328 -0.047 0.000 1.000 91 H CA -1.025 54.892 56.048 -0.218 0.000 1.413 91 H CB 1.485 30.915 29.762 -0.554 0.000 1.405 91 H HN 0.408 nan 8.280 nan 0.000 0.586 92 P HA -0.095 nan 4.420 nan 0.000 0.218 92 P C 0.724 178.101 177.300 0.129 0.000 1.146 92 P CA 1.285 64.397 63.100 0.020 0.000 0.813 92 P CB 0.393 32.074 31.700 -0.033 0.000 0.778 93 S N -2.710 113.183 115.700 0.323 0.000 2.572 93 S HA 0.089 4.559 4.470 0.000 0.000 0.228 93 S C 0.177 174.856 174.600 0.132 0.000 0.963 93 S CA -0.549 57.773 58.200 0.203 0.000 0.939 93 S CB -0.806 62.502 63.200 0.180 0.000 0.804 93 S HN 0.130 nan 8.310 nan 0.000 0.480 94 Y N 3.872 124.199 120.300 0.044 0.000 2.620 94 Y HA 0.211 4.761 4.550 0.001 0.000 0.330 94 Y C 0.115 175.997 175.900 -0.030 0.000 1.186 94 Y CA -0.439 57.642 58.100 -0.031 0.000 1.467 94 Y CB 0.198 38.649 38.460 -0.015 0.000 1.262 94 Y HN 0.056 nan 8.280 nan 0.000 0.550 95 N N 3.766 122.090 118.700 -0.626 0.000 2.479 95 N HA 0.072 4.812 4.740 0.000 0.000 0.261 95 N C 0.180 175.159 175.510 -0.886 0.000 0.979 95 N CA 0.245 52.938 53.050 -0.595 0.000 0.930 95 N CB 1.386 39.696 38.487 -0.296 0.000 1.172 95 N HN 0.782 nan 8.380 nan 0.000 0.499 96 S N 2.892 118.070 115.700 -0.870 0.000 2.507 96 S HA -0.024 4.446 4.470 0.000 0.000 0.235 96 S C 1.032 175.447 174.600 -0.309 0.000 0.988 96 S CA 0.450 58.311 58.200 -0.565 0.000 0.944 96 S CB 0.024 63.075 63.200 -0.249 0.000 0.762 96 S HN 0.543 nan 8.310 nan 0.000 0.526 97 N N 1.845 120.369 118.700 -0.293 0.000 2.336 97 N HA -0.020 4.720 4.740 0.000 0.000 0.177 97 N C 1.835 177.178 175.510 -0.278 0.000 1.018 97 N CA 1.870 54.781 53.050 -0.232 0.000 0.878 97 N CB -0.459 37.920 38.487 -0.180 0.000 0.997 97 N HN 0.793 nan 8.380 nan 0.000 0.433 98 T N -1.656 112.725 114.554 -0.289 0.000 3.014 98 T HA 0.287 4.638 4.350 0.000 0.000 0.250 98 T C 1.022 175.511 174.700 -0.351 0.000 1.060 98 T CA -0.117 61.800 62.100 -0.305 0.000 1.040 98 T CB 0.224 68.972 68.868 -0.200 0.000 0.971 98 T HN 0.138 nan 8.240 nan 0.000 0.497 99 L N 0.280 121.328 121.223 -0.292 0.000 4.291 99 L HA -0.162 4.179 4.340 0.000 0.000 0.413 99 L C 0.067 176.945 176.870 0.012 0.000 1.162 99 L CA 0.111 54.878 54.840 -0.122 0.000 0.961 99 L CB -2.373 39.522 42.059 -0.272 0.000 2.095 99 L HN 0.395 nan 8.230 nan 0.000 0.838 100 N N 1.814 120.483 118.700 -0.051 0.000 2.530 100 N HA 0.183 4.923 4.740 0.000 0.000 0.273 100 N C 0.748 176.282 175.510 0.041 0.000 1.173 100 N CA 0.513 53.569 53.050 0.010 0.000 0.967 100 N CB 0.384 38.852 38.487 -0.032 0.000 1.109 100 N HN 0.234 nan 8.380 nan 0.000 0.453 101 N N 0.962 119.682 118.700 0.033 0.000 2.758 101 N HA -0.216 4.524 4.740 0.000 0.000 0.248 101 N C -1.319 174.139 175.510 -0.086 0.000 1.076 101 N CA 0.490 53.451 53.050 -0.148 0.000 0.696 101 N CB -1.209 37.067 38.487 -0.352 0.000 0.979 101 N HN 0.661 nan 8.380 nan 0.000 0.550 102 D N 1.309 121.722 120.400 0.022 0.000 2.551 102 D HA 0.399 5.039 4.640 0.000 0.000 0.223 102 D C 0.062 176.276 176.300 -0.145 0.000 1.144 102 D CA 0.090 54.110 54.000 0.033 0.000 1.025 102 D CB -0.232 40.690 40.800 0.203 0.000 1.085 102 D HN 0.505 nan 8.370 nan 0.000 0.506 103 I N 1.955 122.368 120.570 -0.262 0.000 2.752 103 I HA 0.432 4.602 4.170 0.000 0.000 0.295 103 I C -1.824 174.236 176.117 -0.094 0.000 1.219 103 I CA -0.920 60.249 61.300 -0.217 0.000 1.030 103 I CB 1.794 39.540 38.000 -0.423 0.000 1.259 103 I HN 0.145 nan 8.210 nan 0.000 0.423 104 M N 7.740 127.355 119.600 0.025 0.000 2.433 104 M HA 0.545 5.026 4.480 0.000 0.000 0.290 104 M C -2.280 174.141 176.300 0.202 0.000 1.173 104 M CA -0.629 54.745 55.300 0.124 0.000 0.905 104 M CB 2.261 34.889 32.600 0.047 0.000 1.692 104 M HN 0.520 nan 8.290 nan 0.000 0.462 105 L N 5.086 126.473 121.223 0.274 0.000 2.317 105 L HA 0.639 4.979 4.340 0.000 0.000 0.281 105 L C -1.046 176.014 176.870 0.317 0.000 1.024 105 L CA -0.755 54.272 54.840 0.310 0.000 0.810 105 L CB 1.996 44.228 42.059 0.289 0.000 1.240 105 L HN 0.691 nan 8.230 nan 0.000 0.427 106 I N 3.111 123.849 120.570 0.280 0.000 2.436 106 I HA 0.335 4.505 4.170 0.000 0.000 0.289 106 I C -0.302 175.737 176.117 -0.130 0.000 1.010 106 I CA -0.615 60.740 61.300 0.092 0.000 1.098 106 I CB 2.079 40.108 38.000 0.048 0.000 1.266 106 I HN 0.511 nan 8.210 nan 0.000 0.434 107 K N 7.104 127.217 120.400 -0.478 0.000 2.183 107 K HA 0.560 4.880 4.320 0.000 0.000 0.274 107 K C -0.932 175.363 176.600 -0.509 0.000 1.009 107 K CA -0.578 55.095 56.287 -1.023 0.000 0.888 107 K CB 1.083 32.788 32.500 -1.324 0.000 1.078 107 K HN 0.567 nan 8.250 nan 0.000 0.459 108 L N 4.688 125.646 121.223 -0.442 0.000 2.371 108 L HA 0.145 4.485 4.340 0.000 0.000 0.272 108 L C 1.677 178.424 176.870 -0.205 0.000 1.124 108 L CA -0.144 54.556 54.840 -0.235 0.000 0.816 108 L CB 1.008 42.974 42.059 -0.155 0.000 1.129 108 L HN 0.801 nan 8.230 nan 0.000 0.448 109 K N 1.166 121.487 120.400 -0.131 0.000 2.103 109 K HA -0.071 4.249 4.320 0.000 0.000 0.207 109 K C 0.160 176.711 176.600 -0.082 0.000 1.048 109 K CA 1.002 57.230 56.287 -0.098 0.000 0.930 109 K CB 0.271 32.733 32.500 -0.064 0.000 0.716 109 K HN 0.650 nan 8.250 nan 0.000 0.444 110 S N -0.663 114.995 115.700 -0.070 0.000 2.570 110 S HA 0.557 5.027 4.470 0.000 0.000 0.286 110 S C -1.235 173.337 174.600 -0.047 0.000 1.099 110 S CA -0.854 57.317 58.200 -0.049 0.000 0.913 110 S CB 1.911 65.094 63.200 -0.028 0.000 1.085 110 S HN 0.368 nan 8.310 nan 0.000 0.480 111 A N 1.472 124.273 122.820 -0.032 0.000 2.462 111 A HA 0.650 4.970 4.320 0.000 0.000 0.243 111 A C 0.562 178.145 177.584 -0.003 0.000 1.076 111 A CA -0.165 51.862 52.037 -0.016 0.000 0.773 111 A CB -0.250 18.751 19.000 0.002 0.000 1.010 111 A HN 1.093 nan 8.150 nan 0.000 0.493 112 A N 2.070 124.895 122.820 0.009 0.000 2.332 112 A HA 0.540 4.860 4.320 0.000 0.000 0.258 112 A C 0.605 178.202 177.584 0.021 0.000 1.087 112 A CA -0.183 51.866 52.037 0.019 0.000 0.802 112 A CB 0.092 19.112 19.000 0.033 0.000 1.042 112 A HN 0.920 nan 8.150 nan 0.000 0.489 113 S N 1.300 117.011 115.700 0.018 0.000 2.411 113 S HA 0.386 4.856 4.470 0.000 0.000 0.294 113 S C -0.126 174.488 174.600 0.024 0.000 1.115 113 S CA -0.273 57.937 58.200 0.017 0.000 1.071 113 S CB -0.159 63.045 63.200 0.007 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.488 114 L N 4.726 125.967 121.223 0.029 0.000 2.349 114 L HA 0.415 4.755 4.340 0.000 0.000 0.275 114 L C 0.432 177.320 176.870 0.030 0.000 1.115 114 L CA -0.355 54.507 54.840 0.036 0.000 0.820 114 L CB 0.199 42.283 42.059 0.043 0.000 1.135 114 L HN 0.716 nan 8.230 nan 0.000 0.445 115 N N -0.810 117.909 118.700 0.032 0.000 3.522 115 N HA 0.161 4.901 4.740 0.000 0.000 0.328 115 N C 0.296 175.824 175.510 0.030 0.000 1.623 115 N CA -0.216 52.850 53.050 0.026 0.000 0.812 115 N CB 0.369 38.867 38.487 0.018 0.000 2.008 115 N HN 0.296 nan 8.380 nan 0.000 0.601 116 S N -1.503 114.212 115.700 0.025 0.000 2.453 116 S HA 0.016 4.486 4.470 0.000 0.000 0.231 116 S C 1.164 175.779 174.600 0.025 0.000 1.005 116 S CA 0.367 58.583 58.200 0.026 0.000 0.949 116 S CB -0.320 62.893 63.200 0.020 0.000 0.774 116 S HN 0.453 nan 8.310 nan 0.000 0.510 117 R N 0.585 121.098 120.500 0.022 0.000 2.223 117 R HA 0.358 4.698 4.340 0.000 0.000 0.198 117 R C -0.182 176.133 176.300 0.025 0.000 0.984 117 R CA 0.264 56.376 56.100 0.019 0.000 1.018 117 R CB -0.215 30.095 30.300 0.017 0.000 0.945 117 R HN 0.376 nan 8.270 nan 0.000 0.479 118 V N 1.287 121.222 119.914 0.036 0.000 2.380 118 V HA 0.649 4.769 4.120 0.000 0.000 0.286 118 V C -0.504 175.628 176.094 0.064 0.000 1.015 118 V CA -0.866 61.464 62.300 0.050 0.000 0.834 118 V CB 1.348 33.200 31.823 0.048 0.000 1.009 118 V HN 0.217 nan 8.190 nan 0.000 0.428 119 A N 3.547 126.420 122.820 0.088 0.000 2.515 119 A HA 0.959 5.279 4.320 0.000 0.000 0.296 119 A C -0.068 177.610 177.584 0.157 0.000 1.094 119 A CA -0.410 51.692 52.037 0.108 0.000 0.718 119 A CB 2.049 21.112 19.000 0.105 0.000 1.307 119 A HN 0.903 nan 8.150 nan 0.000 0.408 120 S N -0.002 115.777 115.700 0.131 0.000 2.652 120 S HA 0.706 5.176 4.470 0.000 0.000 0.270 120 S C -0.265 174.398 174.600 0.104 0.000 1.243 120 S CA -0.355 57.923 58.200 0.131 0.000 0.999 120 S CB 1.038 64.294 63.200 0.093 0.000 0.973 120 S HN 1.190 nan 8.310 nan 0.000 0.544 121 I N 1.014 121.603 120.570 0.031 0.000 2.493 121 I HA 0.488 4.659 4.170 0.000 0.000 0.298 121 I C -0.112 175.958 176.117 -0.078 0.000 0.998 121 I CA -0.235 60.988 61.300 -0.128 0.000 1.137 121 I CB 1.933 39.639 38.000 -0.491 0.000 1.310 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.332 121.985 115.700 -0.078 0.000 2.580 122 S HA 0.496 4.966 4.470 0.000 0.000 0.274 122 S C -0.162 174.412 174.600 -0.043 0.000 1.329 122 S CA -0.536 57.638 58.200 -0.043 0.000 1.036 122 S CB 0.459 63.640 63.200 -0.032 0.000 0.919 122 S HN 0.468 nan 8.310 nan 0.000 0.515 123 L N 4.168 125.381 121.223 -0.018 0.000 2.395 123 L HA 0.384 4.724 4.340 0.000 0.000 0.269 123 L C -1.759 175.109 176.870 -0.002 0.000 1.133 123 L CA -1.969 52.870 54.840 -0.000 0.000 0.812 123 L CB 0.428 42.496 42.059 0.014 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.121 nan 4.420 nan 0.000 0.274 124 P C -0.638 176.663 177.300 0.003 0.000 1.231 124 P CA -0.318 62.782 63.100 -0.001 0.000 0.790 124 P CB 0.965 32.666 31.700 0.002 0.000 0.951 128 c N 2.117 120.694 118.600 -0.038 0.000 2.604 128 c HA 0.812 5.383 4.570 0.000 0.000 0.396 128 c C 1.490 175.524 174.090 -0.093 0.000 1.282 128 c CA 0.238 56.531 56.329 -0.061 0.000 2.292 128 c CB -0.146 42.331 42.510 -0.055 0.000 2.633 128 c HN 1.122 nan 8.230 nan 0.000 0.620 129 A N 2.612 125.341 122.820 -0.150 0.000 2.322 129 A HA 0.611 4.931 4.320 0.000 0.000 0.269 129 A C 0.471 177.949 177.584 -0.177 0.000 1.094 129 A CA -0.117 51.816 52.037 -0.173 0.000 0.807 129 A CB 0.292 19.148 19.000 -0.241 0.000 1.047 129 A HN 1.090 nan 8.150 nan 0.000 0.487 133 G N 0.383 109.135 108.800 -0.080 0.000 2.217 133 G HA2 -0.101 3.860 3.960 0.000 0.000 0.246 133 G HA3 -0.101 3.860 3.960 0.000 0.000 0.246 133 G C 0.529 175.385 174.900 -0.074 0.000 0.990 133 G CA 0.656 45.715 45.100 -0.069 0.000 0.627 133 G HN 1.749 nan 8.290 nan 0.000 0.522 134 T N 1.535 116.033 114.554 -0.093 0.000 2.888 134 T HA 0.428 4.778 4.350 0.000 0.000 0.301 134 T C 0.329 174.977 174.700 -0.086 0.000 1.001 134 T CA 0.539 62.584 62.100 -0.091 0.000 1.147 134 T CB 1.479 70.275 68.868 -0.121 0.000 0.931 134 T HN 0.432 nan 8.240 nan 0.000 0.541 135 Q N 1.766 121.532 119.800 -0.057 0.000 2.267 135 Q HA 0.437 4.777 4.340 0.000 0.000 0.255 135 Q C -0.992 174.989 176.000 -0.033 0.000 0.923 135 Q CA -0.154 55.627 55.803 -0.037 0.000 0.925 135 Q CB 0.412 29.145 28.738 -0.008 0.000 1.195 135 Q HN 0.820 nan 8.270 nan 0.000 0.417 136 c N 2.547 121.131 118.600 -0.027 0.000 2.971 136 c HA 0.688 5.259 4.570 0.000 0.000 0.310 136 c C -1.160 172.941 174.090 0.019 0.000 1.285 136 c CA -1.072 55.245 56.329 -0.019 0.000 1.593 136 c CB 1.201 43.679 42.510 -0.054 0.000 2.076 136 c HN 0.835 nan 8.230 nan 0.000 0.472 137 L N 2.153 123.396 121.223 0.034 0.000 2.305 137 L HA 0.739 5.079 4.340 0.000 0.000 0.284 137 L C -0.844 176.053 176.870 0.043 0.000 1.013 137 L CA -0.048 54.828 54.840 0.060 0.000 0.819 137 L CB 0.414 42.529 42.059 0.094 0.000 1.227 137 L HN 0.591 nan 8.230 nan 0.000 0.417 138 I N 4.210 124.792 120.570 0.021 0.000 2.474 138 I HA 0.654 4.825 4.170 0.000 0.000 0.294 138 I C -0.295 175.802 176.117 -0.032 0.000 1.005 138 I CA -0.361 60.949 61.300 0.018 0.000 1.113 138 I CB 2.020 40.039 38.000 0.032 0.000 1.289 138 I HN 0.754 nan 8.210 nan 0.000 0.436 139 S N 3.181 118.855 115.700 -0.042 0.000 2.588 139 S HA 1.009 5.479 4.470 0.000 0.000 0.275 139 S C -0.554 173.939 174.600 -0.179 0.000 1.130 139 S CA -0.707 57.392 58.200 -0.168 0.000 0.855 139 S CB 2.487 65.545 63.200 -0.236 0.000 1.116 139 S HN 1.149 nan 8.310 nan 0.000 0.472 140 G N -0.364 108.231 108.800 -0.340 0.000 2.316 140 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 140 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 140 G C -1.464 173.206 174.900 -0.382 0.000 1.399 140 G CA -0.810 44.110 45.100 -0.300 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.565 141 W N 1.305 122.555 121.300 -0.083 0.000 3.015 141 W HA 0.407 5.067 4.660 0.000 0.000 0.429 141 W C 1.042 177.600 176.519 0.064 0.000 0.976 141 W CA -0.154 57.100 57.345 -0.152 0.000 2.086 141 W CB 0.852 29.975 29.460 -0.561 0.000 1.125 141 W HN 0.813 nan 8.180 nan 0.000 0.721 142 G N 1.208 110.197 108.800 0.315 0.000 2.653 142 G HA2 -0.054 3.906 3.960 0.000 0.000 0.265 142 G HA3 -0.054 3.906 3.960 0.000 0.000 0.265 142 G C -0.045 175.058 174.900 0.338 0.000 1.237 142 G CA -0.425 44.914 45.100 0.398 0.000 0.946 142 G HN 0.019 nan 8.290 nan 0.000 0.522 143 N N -1.070 117.786 118.700 0.260 0.000 2.412 143 N HA 0.031 4.772 4.740 0.000 0.000 0.254 143 N C 1.468 176.969 175.510 -0.016 0.000 1.232 143 N CA 0.852 53.856 53.050 -0.076 0.000 0.880 143 N CB 0.873 39.253 38.487 -0.177 0.000 1.076 143 N HN 0.449 nan 8.380 nan 0.000 0.458 144 T N -1.248 113.273 114.554 -0.055 0.000 3.069 144 T HA 0.294 4.644 4.350 0.000 0.000 0.252 144 T C 0.068 174.750 174.700 -0.030 0.000 1.053 144 T CA -0.008 62.079 62.100 -0.021 0.000 0.964 144 T CB 0.133 68.995 68.868 -0.010 0.000 1.005 144 T HN 0.200 nan 8.240 nan 0.000 0.532 145 K N 1.158 121.526 120.400 -0.054 0.000 2.244 145 K HA 0.601 4.921 4.320 0.000 0.000 0.260 145 K C 0.933 177.517 176.600 -0.026 0.000 0.951 145 K CA -0.552 55.711 56.287 -0.040 0.000 0.826 145 K CB 1.782 34.250 32.500 -0.054 0.000 1.108 145 K HN -0.036 nan 8.250 nan 0.000 0.433 146 S N 1.301 116.995 115.700 -0.009 0.000 2.428 146 S HA -0.037 4.433 4.470 0.000 0.000 0.230 146 S C 0.468 175.069 174.600 0.002 0.000 1.014 146 S CA 0.897 59.099 58.200 0.004 0.000 0.957 146 S CB 0.087 63.293 63.200 0.010 0.000 0.784 146 S HN 0.439 nan 8.310 nan 0.000 0.499 147 S N 0.093 115.789 115.700 -0.007 0.000 2.542 147 S HA 0.634 5.104 4.470 0.000 0.000 0.245 147 S C -0.211 174.379 174.600 -0.016 0.000 1.325 147 S CA 0.178 58.374 58.200 -0.006 0.000 1.176 147 S CB 0.077 63.276 63.200 -0.001 0.000 1.045 147 S HN 0.950 nan 8.310 nan 0.000 0.481 148 G N 2.221 111.007 108.800 -0.023 0.000 2.343 148 G HA2 0.096 4.056 3.960 0.000 0.000 0.465 148 G HA3 0.096 4.056 3.960 0.000 0.000 0.465 148 G C -1.000 173.856 174.900 -0.073 0.000 1.282 148 G CA -0.558 44.521 45.100 -0.036 0.000 0.996 148 G HN 0.638 nan 8.290 nan 0.000 0.521 149 T N 0.387 114.883 114.554 -0.096 0.000 2.809 149 T HA 0.703 5.053 4.350 0.000 0.000 0.284 149 T C -0.404 174.160 174.700 -0.227 0.000 0.992 149 T CA 0.216 62.194 62.100 -0.203 0.000 0.957 149 T CB 1.466 70.250 68.868 -0.141 0.000 0.942 149 T HN 1.412 nan 8.240 nan 0.000 0.439 150 S N 3.138 118.622 115.700 -0.360 0.000 2.609 150 S HA 0.452 4.922 4.470 0.000 0.000 0.250 150 S C -1.593 172.857 174.600 -0.250 0.000 1.112 150 S CA -0.624 57.446 58.200 -0.215 0.000 1.102 150 S CB 0.127 63.269 63.200 -0.098 0.000 1.124 150 S HN 0.521 nan 8.310 nan 0.000 0.460 151 Y N 4.716 125.057 120.300 0.068 0.000 2.313 151 Y HA 0.496 5.047 4.550 0.000 0.000 0.332 151 Y C -1.448 174.502 175.900 0.083 0.000 1.071 151 Y CA -1.701 56.453 58.100 0.090 0.000 1.169 151 Y CB 0.653 39.178 38.460 0.108 0.000 1.192 151 Y HN 0.473 nan 8.280 nan 0.000 0.487 152 P HA 0.170 nan 4.420 nan 0.000 0.279 152 P C -0.412 177.016 177.300 0.215 0.000 1.252 152 P CA -0.304 62.906 63.100 0.182 0.000 0.811 152 P CB 1.832 33.615 31.700 0.138 0.000 1.035 153 D N -0.496 120.003 120.400 0.165 0.000 2.216 153 D HA 0.009 4.650 4.640 0.000 0.000 0.208 153 D C 0.869 177.313 176.300 0.239 0.000 0.960 153 D CA 1.008 55.094 54.000 0.145 0.000 0.861 153 D CB 0.186 41.042 40.800 0.093 0.000 0.985 153 D HN 0.278 nan 8.370 nan 0.000 0.493 154 V N -0.403 119.649 119.914 0.229 0.000 2.966 154 V HA 0.418 4.538 4.120 0.000 0.000 0.317 154 V C 0.075 176.232 176.094 0.106 0.000 1.070 154 V CA -1.250 61.198 62.300 0.247 0.000 1.008 154 V CB 1.714 33.603 31.823 0.110 0.000 1.070 154 V HN -0.116 nan 8.190 nan 0.000 0.457 155 L N 3.040 124.200 121.223 -0.105 0.000 2.455 155 L HA 0.382 4.723 4.340 0.000 0.000 0.272 155 L C 0.213 176.820 176.870 -0.438 0.000 1.174 155 L CA 0.674 55.087 54.840 -0.711 0.000 0.869 155 L CB -0.148 41.465 42.059 -0.743 0.000 1.130 155 L HN 0.738 nan 8.230 nan 0.000 0.474 156 K N 4.030 124.148 120.400 -0.470 0.000 2.156 156 K HA 0.514 4.834 4.320 0.000 0.000 0.250 156 K C -1.010 175.333 176.600 -0.428 0.000 0.955 156 K CA -0.421 55.654 56.287 -0.353 0.000 0.855 156 K CB 1.669 34.034 32.500 -0.225 0.000 1.101 156 K HN 0.610 nan 8.250 nan 0.000 0.434 157 c N 1.669 119.909 118.600 -0.600 0.000 2.707 157 c HA 0.705 5.275 4.570 0.000 0.000 0.313 157 c C -1.011 172.702 174.090 -0.628 0.000 1.209 157 c CA -0.785 55.122 56.329 -0.704 0.000 1.635 157 c CB 1.306 43.202 42.510 -1.023 0.000 2.206 157 c HN 0.745 nan 8.230 nan 0.000 0.485 158 L N 2.930 124.008 121.223 -0.242 0.000 2.543 158 L HA 0.485 4.825 4.340 0.000 0.000 0.265 158 L C -1.172 175.778 176.870 0.134 0.000 0.945 158 L CA -0.184 54.669 54.840 0.021 0.000 0.869 158 L CB 1.262 43.349 42.059 0.047 0.000 1.294 158 L HN 0.536 nan 8.230 nan 0.000 0.405 159 K N 4.297 124.843 120.400 0.243 0.000 2.248 159 K HA 0.836 5.156 4.320 0.000 0.000 0.281 159 K C -0.800 175.945 176.600 0.241 0.000 1.054 159 K CA -0.329 56.081 56.287 0.205 0.000 0.903 159 K CB 1.727 34.349 32.500 0.202 0.000 1.077 159 K HN 0.719 nan 8.250 nan 0.000 0.474 160 A N 4.794 127.688 122.820 0.124 0.000 2.515 160 A HA 0.651 4.971 4.320 0.000 0.000 0.298 160 A C -2.748 174.777 177.584 -0.098 0.000 1.059 160 A CA -1.477 50.572 52.037 0.020 0.000 0.698 160 A CB 1.955 20.982 19.000 0.045 0.000 1.289 160 A HN 0.400 nan 8.150 nan 0.000 0.404 161 P HA 0.534 nan 4.420 nan 0.000 0.287 161 P C -0.691 176.527 177.300 -0.136 0.000 1.270 161 P CA -0.425 62.578 63.100 -0.161 0.000 0.844 161 P CB 1.158 32.752 31.700 -0.177 0.000 1.068 162 I N 2.272 122.773 120.570 -0.115 0.000 2.496 162 I HA 0.131 4.301 4.170 0.000 0.000 0.285 162 I C 0.874 176.957 176.117 -0.057 0.000 1.080 162 I CA -0.370 60.878 61.300 -0.088 0.000 1.404 162 I CB 0.211 38.066 38.000 -0.241 0.000 1.403 162 I HN 0.115 nan 8.210 nan 0.000 0.539 163 L N 5.016 126.246 121.223 0.013 0.000 2.416 163 L HA 0.339 4.679 4.340 0.000 0.000 0.262 163 L C 0.719 177.599 176.870 0.017 0.000 1.093 163 L CA -0.674 54.170 54.840 0.005 0.000 0.801 163 L CB 1.232 43.308 42.059 0.028 0.000 1.191 163 L HN 0.666 nan 8.230 nan 0.000 0.459 164 S N -1.290 114.414 115.700 0.006 0.000 2.579 164 S HA -0.048 4.423 4.470 0.000 0.000 0.275 164 S C 0.552 175.173 174.600 0.035 0.000 1.345 164 S CA -0.404 57.802 58.200 0.009 0.000 1.031 164 S CB 1.111 64.313 63.200 0.003 0.000 0.892 164 S HN 0.743 nan 8.310 nan 0.000 0.529 165 D N 1.559 121.981 120.400 0.037 0.000 2.144 165 D HA -0.154 4.486 4.640 0.000 0.000 0.199 165 D C 2.149 178.480 176.300 0.052 0.000 0.984 165 D CA 1.853 55.887 54.000 0.056 0.000 0.834 165 D CB -0.308 40.521 40.800 0.048 0.000 0.955 165 D HN 0.678 nan 8.370 nan 0.000 0.465 166 S N -1.176 114.544 115.700 0.034 0.000 2.383 166 S HA -0.117 4.353 4.470 0.000 0.000 0.227 166 S C 2.133 176.750 174.600 0.028 0.000 1.026 166 S CA 1.232 59.450 58.200 0.029 0.000 0.981 166 S CB -0.440 62.770 63.200 0.018 0.000 0.818 166 S HN 0.119 nan 8.310 nan 0.000 0.472 167 S N 0.497 116.212 115.700 0.025 0.000 2.406 167 S HA -0.044 4.426 4.470 0.000 0.000 0.228 167 S C 2.090 176.707 174.600 0.027 0.000 1.020 167 S CA 0.808 59.018 58.200 0.016 0.000 0.965 167 S CB -0.801 62.405 63.200 0.010 0.000 0.798 167 S HN 0.752 nan 8.310 nan 0.000 0.488 168 c N 2.220 120.857 118.600 0.061 0.000 2.453 168 c HA 0.020 4.590 4.570 0.000 0.000 0.277 168 c C 2.458 176.627 174.090 0.132 0.000 1.262 168 c CA 0.860 57.254 56.329 0.109 0.000 1.718 168 c CB -0.981 41.607 42.510 0.130 0.000 2.031 168 c HN 0.520 nan 8.230 nan 0.000 0.480 169 K N 0.981 121.444 120.400 0.106 0.000 2.211 169 K HA -0.086 4.235 4.320 0.000 0.000 0.203 169 K C 2.147 178.792 176.600 0.075 0.000 1.050 169 K CA 1.658 58.011 56.287 0.110 0.000 0.945 169 K CB -0.160 32.391 32.500 0.084 0.000 0.732 169 K HN 0.719 nan 8.250 nan 0.000 0.451 170 S N 0.620 116.342 115.700 0.035 0.000 2.406 170 S HA -0.012 4.458 4.470 0.000 0.000 0.228 170 S C 2.210 176.786 174.600 -0.041 0.000 1.020 170 S CA 0.681 58.883 58.200 0.004 0.000 0.965 170 S CB -0.006 63.191 63.200 -0.004 0.000 0.798 170 S HN 0.260 nan 8.310 nan 0.000 0.488 171 A N 0.234 123.001 122.820 -0.089 0.000 1.930 171 A HA 0.261 4.581 4.320 0.000 0.000 0.215 171 A C 0.500 177.815 177.584 -0.449 0.000 1.176 171 A CA 0.513 52.372 52.037 -0.297 0.000 0.632 171 A CB -0.408 18.357 19.000 -0.392 0.000 0.819 171 A HN 0.605 nan 8.150 nan 0.000 0.445 172 Y N -0.507 119.828 120.300 0.057 0.000 2.562 172 Y HA 0.345 4.895 4.550 0.000 0.000 0.363 172 Y C -2.727 173.234 175.900 0.102 0.000 0.991 172 Y CA -3.393 54.772 58.100 0.108 0.000 1.121 172 Y CB 0.134 38.696 38.460 0.169 0.000 1.159 172 Y HN 0.097 nan 8.280 nan 0.000 0.651 173 P HA 0.012 nan 4.420 nan 0.000 0.258 173 P C 1.002 178.376 177.300 0.123 0.000 1.172 173 P CA 1.604 64.773 63.100 0.116 0.000 0.762 173 P CB 0.539 32.281 31.700 0.070 0.000 0.764 174 G N 3.295 112.157 108.800 0.103 0.000 2.187 174 G HA2 -0.325 3.636 3.960 0.000 0.000 0.261 174 G HA3 -0.325 3.636 3.960 0.000 0.000 0.261 174 G C 0.618 175.570 174.900 0.086 0.000 1.000 174 G CA 0.344 45.492 45.100 0.079 0.000 0.718 174 G HN 0.618 nan 8.290 nan 0.000 0.519 175 Q N -1.166 118.723 119.800 0.148 0.000 2.185 175 Q HA 0.330 4.670 4.340 0.000 0.000 0.234 175 Q C 0.586 176.715 176.000 0.214 0.000 0.819 175 Q CA -0.231 55.659 55.803 0.145 0.000 0.961 175 Q CB 1.151 30.015 28.738 0.210 0.000 1.140 175 Q HN 0.499 nan 8.270 nan 0.000 0.492 176 I N 2.663 123.359 120.570 0.210 0.000 2.315 176 I HA 0.174 4.345 4.170 0.000 0.000 0.291 176 I C 0.830 177.025 176.117 0.130 0.000 1.006 176 I CA 0.029 61.446 61.300 0.195 0.000 1.265 176 I CB 0.819 38.925 38.000 0.177 0.000 1.387 176 I HN 0.049 nan 8.210 nan 0.000 0.475 177 T N 1.379 116.006 114.554 0.122 0.000 2.910 177 T HA 0.252 4.602 4.350 0.000 0.000 0.279 177 T C 1.248 175.998 174.700 0.083 0.000 0.989 177 T CA -0.180 61.969 62.100 0.082 0.000 0.968 177 T CB 1.274 70.180 68.868 0.064 0.000 1.135 177 T HN 0.574 nan 8.240 nan 0.000 0.562 178 S N 0.201 115.934 115.700 0.055 0.000 2.507 178 S HA -0.070 4.400 4.470 0.000 0.000 0.235 178 S C 1.020 175.655 174.600 0.059 0.000 0.988 178 S CA 0.292 58.520 58.200 0.047 0.000 0.944 178 S CB -0.663 62.545 63.200 0.013 0.000 0.762 178 S HN 0.703 nan 8.310 nan 0.000 0.526 179 N N 0.977 119.723 118.700 0.077 0.000 2.276 179 N HA 0.376 5.116 4.740 0.000 0.000 0.212 179 N C -0.398 175.225 175.510 0.189 0.000 1.127 179 N CA 0.250 53.374 53.050 0.123 0.000 0.834 179 N CB 0.227 38.805 38.487 0.152 0.000 1.014 179 N HN 0.545 nan 8.380 nan 0.000 0.491 180 M N 0.176 119.876 119.600 0.167 0.000 2.593 180 M HA 0.504 4.984 4.480 0.000 0.000 0.290 180 M C -1.328 175.095 176.300 0.204 0.000 1.244 180 M CA -1.058 54.318 55.300 0.127 0.000 0.857 180 M CB 2.629 35.289 32.600 0.102 0.000 1.738 180 M HN -0.042 nan 8.290 nan 0.000 0.461 181 F N -1.088 118.913 119.950 0.084 0.000 2.654 181 F HA 0.800 5.327 4.527 0.000 0.000 0.308 181 F C -1.694 174.164 175.800 0.097 0.000 1.108 181 F CA -1.346 56.697 58.000 0.072 0.000 0.957 181 F CB 0.696 39.733 39.000 0.061 0.000 1.309 181 F HN 0.534 nan 8.300 nan 0.000 0.446 182 c N 2.290 121.092 118.600 0.338 0.000 2.366 182 c HA 0.948 5.518 4.570 0.000 0.000 0.345 182 c C 0.085 174.396 174.090 0.369 0.000 1.209 182 c CA -0.036 56.438 56.329 0.241 0.000 2.050 182 c CB 0.635 43.239 42.510 0.156 0.000 2.359 182 c HN 1.095 nan 8.230 nan 0.000 0.527 183 A N 2.183 125.194 122.820 0.319 0.000 2.530 183 A HA 0.632 4.953 4.320 0.000 0.000 0.279 183 A C -1.484 176.171 177.584 0.118 0.000 1.109 183 A CA -0.379 51.758 52.037 0.166 0.000 0.763 183 A CB 0.254 19.278 19.000 0.039 0.000 1.257 183 A HN 0.766 nan 8.150 nan 0.000 0.424 184 Y N 2.708 123.044 120.300 0.059 0.000 2.350 184 Y HA 0.321 4.872 4.550 0.001 0.000 0.340 184 Y C 1.313 177.230 175.900 0.030 0.000 1.006 184 Y CA -0.552 57.572 58.100 0.040 0.000 1.166 184 Y CB 1.072 39.553 38.460 0.036 0.000 1.168 184 Y HN 0.633 nan 8.280 nan 0.000 0.502 185 L N 1.760 123.058 121.223 0.124 0.000 2.275 185 L HA -0.135 4.205 4.340 0.000 0.000 0.215 185 L C 1.190 178.106 176.870 0.076 0.000 1.119 185 L CA 1.055 55.937 54.840 0.071 0.000 0.790 185 L CB -0.167 41.911 42.059 0.032 0.000 0.919 185 L HN 0.681 nan 8.230 nan 0.000 0.443 186 E N 0.377 120.643 120.200 0.109 0.000 2.358 186 E HA 0.129 4.479 4.350 0.000 0.000 0.195 186 E C 0.911 177.546 176.600 0.060 0.000 1.010 186 E CA 0.550 56.994 56.400 0.072 0.000 0.856 186 E CB -0.078 29.663 29.700 0.069 0.000 0.795 186 E HN 0.344 nan 8.360 nan 0.000 0.504 187 G N 1.736 110.589 108.800 0.088 0.000 3.439 187 G HA2 -0.231 3.729 3.960 0.000 0.000 0.684 187 G HA3 -0.231 3.729 3.960 0.000 0.000 0.684 187 G C -0.904 174.013 174.900 0.029 0.000 1.005 187 G CA -0.389 44.749 45.100 0.064 0.000 0.837 187 G HN 0.150 nan 8.290 nan 0.000 0.470 188 K N 0.469 120.858 120.400 -0.018 0.000 7.188 188 K HA 0.005 4.325 4.320 0.000 0.000 0.734 188 K C -0.443 176.243 176.600 0.145 0.000 2.514 188 K CA 1.427 57.712 56.287 -0.005 0.000 1.818 188 K CB -0.213 32.146 32.500 -0.235 0.000 2.025 188 K HN 1.166 nan 8.250 nan 0.000 0.292 189 D N 0.089 120.566 120.400 0.128 0.000 2.755 189 D HA 0.286 4.926 4.640 0.000 0.000 0.277 189 D C -1.047 175.330 176.300 0.129 0.000 1.261 189 D CA 0.187 54.282 54.000 0.158 0.000 0.759 189 D CB 1.244 42.121 40.800 0.128 0.000 1.279 189 D HN 0.343 nan 8.370 nan 0.000 0.420 190 S N -0.307 115.485 115.700 0.152 0.000 2.669 190 S HA 0.784 5.255 4.470 0.000 0.000 0.270 190 S C 0.033 174.689 174.600 0.094 0.000 1.225 190 S CA -0.471 57.809 58.200 0.132 0.000 0.991 190 S CB 1.460 64.776 63.200 0.192 0.000 0.987 190 S HN 0.739 nan 8.310 nan 0.000 0.552 191 c N -0.282 118.380 118.600 0.102 0.000 3.316 191 c HA 0.583 5.153 4.570 0.000 0.000 0.360 191 c C -0.972 173.207 174.090 0.148 0.000 1.560 191 c CA -0.481 55.909 56.329 0.102 0.000 1.229 191 c CB 1.081 43.642 42.510 0.085 0.000 1.823 191 c HN 1.075 nan 8.230 nan 0.000 0.440 192 Q N 0.671 120.568 119.800 0.162 0.000 2.269 192 Q HA 0.418 4.758 4.340 0.000 0.000 0.300 192 Q C 0.930 177.121 176.000 0.320 0.000 1.070 192 Q CA 2.395 58.331 55.803 0.222 0.000 0.957 192 Q CB 0.141 29.011 28.738 0.219 0.000 1.131 192 Q HN 1.797 nan 8.270 nan 0.000 0.377 193 G N 3.820 112.802 108.800 0.304 0.000 2.284 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 193 G C 0.553 175.667 174.900 0.357 0.000 1.009 193 G CA 0.197 45.506 45.100 0.350 0.000 0.625 193 G HN 0.663 nan 8.290 nan 0.000 0.501 194 D N 1.401 121.965 120.400 0.274 0.000 2.333 194 D HA 0.167 4.807 4.640 0.000 0.000 0.208 194 D C 1.367 177.779 176.300 0.186 0.000 0.984 194 D CA 0.882 55.015 54.000 0.221 0.000 0.873 194 D CB -0.000 40.898 40.800 0.164 0.000 0.935 194 D HN 0.427 nan 8.370 nan 0.000 0.521 195 S N -0.155 115.659 115.700 0.191 0.000 2.642 195 S HA 0.230 4.701 4.470 0.000 0.000 0.308 195 S C 1.614 176.258 174.600 0.072 0.000 1.255 195 S CA 0.712 59.025 58.200 0.188 0.000 1.057 195 S CB 0.710 64.117 63.200 0.345 0.000 0.785 195 S HN 0.476 nan 8.310 nan 0.000 0.500 196 G N 2.066 110.892 108.800 0.044 0.000 2.225 196 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 196 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 196 G C 0.443 175.379 174.900 0.060 0.000 0.988 196 G CA 0.017 45.111 45.100 -0.010 0.000 0.625 196 G HN 1.178 nan 8.290 nan 0.000 0.527 197 G N 0.702 109.566 108.800 0.107 0.000 2.616 197 G HA2 0.606 4.566 3.960 0.000 0.000 0.268 197 G HA3 0.606 4.566 3.960 0.000 0.000 0.268 197 G C -1.855 173.135 174.900 0.150 0.000 1.213 197 G CA -0.236 44.944 45.100 0.133 0.000 0.926 197 G HN 0.365 nan 8.290 nan 0.000 0.523 198 P HA 0.339 nan 4.420 nan 0.000 0.281 198 P C -0.905 176.471 177.300 0.127 0.000 1.249 198 P CA -0.387 62.810 63.100 0.161 0.000 0.810 198 P CB 1.912 33.766 31.700 0.257 0.000 1.008 199 V N 3.384 123.349 119.914 0.085 0.000 2.398 199 V HA 0.185 4.305 4.120 0.000 0.000 0.282 199 V C 0.088 176.195 176.094 0.022 0.000 1.014 199 V CA -0.625 61.689 62.300 0.024 0.000 0.838 199 V CB 1.829 33.635 31.823 -0.029 0.000 1.018 199 V HN 0.272 nan 8.190 nan 0.000 0.432 200 V N 4.024 123.944 119.914 0.010 0.000 2.398 200 V HA 0.486 4.606 4.120 0.000 0.000 0.286 200 V C -0.193 175.886 176.094 -0.025 0.000 1.026 200 V CA -0.334 61.944 62.300 -0.037 0.000 0.868 200 V CB 1.692 33.469 31.823 -0.077 0.000 0.982 200 V HN 0.961 nan 8.190 nan 0.000 0.443 201 c N 3.373 121.944 118.600 -0.047 0.000 2.364 201 c HA 0.558 5.128 4.570 0.000 0.000 0.324 201 c C 0.739 174.802 174.090 -0.045 0.000 1.234 201 c CA -0.571 55.729 56.329 -0.048 0.000 1.417 201 c CB 0.422 42.883 42.510 -0.081 0.000 2.101 201 c HN 1.209 nan 8.230 nan 0.000 0.466 202 S N 0.710 116.394 115.700 -0.028 0.000 3.631 202 S HA -0.086 4.384 4.470 0.000 0.000 0.366 202 S C 1.048 175.633 174.600 -0.025 0.000 0.993 202 S CA 1.104 59.290 58.200 -0.022 0.000 1.167 202 S CB -1.942 61.241 63.200 -0.029 0.000 0.909 202 S HN 2.928 nan 8.310 nan 0.000 0.478 203 G N -0.818 107.967 108.800 -0.025 0.000 2.168 203 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 203 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 203 G C 0.093 174.949 174.900 -0.074 0.000 0.977 203 G CA 0.858 45.935 45.100 -0.039 0.000 0.659 203 G HN 0.891 nan 8.290 nan 0.000 0.533 210 Q N 2.340 122.163 119.800 0.039 0.000 2.392 210 Q HA 0.507 4.847 4.340 0.000 0.000 0.219 210 Q C 0.604 176.778 176.000 0.289 0.000 0.895 210 Q CA 0.832 56.687 55.803 0.087 0.000 0.929 210 Q CB 1.763 30.476 28.738 -0.042 0.000 1.077 210 Q HN 0.769 nan 8.270 nan 0.000 0.532 211 G N 0.103 109.075 108.800 0.288 0.000 2.695 211 G HA2 0.673 4.633 3.960 0.000 0.000 0.290 211 G HA3 0.673 4.633 3.960 0.000 0.000 0.290 211 G C -1.366 173.657 174.900 0.205 0.000 1.410 211 G CA -0.576 44.730 45.100 0.343 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.694 121.380 120.570 0.193 0.000 2.498 212 I HA 0.252 4.422 4.170 0.000 0.000 0.290 212 I C -0.031 176.222 176.117 0.226 0.000 1.032 212 I CA -1.075 60.329 61.300 0.173 0.000 1.073 212 I CB 2.370 40.431 38.000 0.102 0.000 1.251 212 I HN 0.130 nan 8.210 nan 0.000 0.426 213 V N 5.297 125.362 119.914 0.251 0.000 2.475 213 V HA -0.039 4.081 4.120 0.000 0.000 0.292 213 V C 0.849 176.975 176.094 0.054 0.000 1.003 213 V CA 0.782 63.172 62.300 0.150 0.000 1.120 213 V CB 0.686 32.616 31.823 0.180 0.000 0.937 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 5.236 120.858 115.700 -0.130 0.000 2.998 214 S HA 0.355 4.825 4.470 0.000 0.000 0.208 214 S C 0.100 174.764 174.600 0.108 0.000 0.876 214 S CA 0.070 58.329 58.200 0.099 0.000 0.836 214 S CB 0.478 63.746 63.200 0.114 0.000 0.817 214 S HN 0.874 nan 8.310 nan 0.000 0.631 215 W N -0.115 121.004 121.300 -0.302 0.000 2.962 215 W HA 0.656 5.316 4.660 -0.000 0.000 0.405 215 W C -0.429 175.908 176.519 -0.304 0.000 1.121 215 W CA -0.421 56.757 57.345 -0.279 0.000 1.164 215 W CB 0.303 29.600 29.460 -0.272 0.000 1.489 215 W HN 0.645 nan 8.180 nan 0.000 0.599 216 G N 0.184 109.003 108.800 0.032 0.000 2.338 216 G HA2 0.389 4.349 3.960 0.000 0.000 0.295 216 G HA3 0.389 4.349 3.960 0.000 0.000 0.295 216 G C -1.928 173.091 174.900 0.197 0.000 1.461 216 G CA -0.213 44.813 45.100 -0.124 0.000 0.817 216 G HN 0.656 nan 8.290 nan 0.000 0.556 220 c N 0.934 119.571 118.600 0.062 0.000 3.246 220 c HA 0.790 5.360 4.570 0.000 0.000 0.204 220 c C -0.503 173.619 174.090 0.054 0.000 1.879 220 c CA -0.587 55.777 56.329 0.058 0.000 1.318 220 c CB -0.797 41.743 42.510 0.050 0.000 2.288 220 c HN 0.595 nan 8.230 nan 0.000 0.530 221 Q N 1.005 120.837 119.800 0.054 0.000 2.896 221 Q HA 0.111 4.452 4.340 0.000 0.000 0.241 221 Q C -1.117 174.905 176.000 0.036 0.000 0.999 221 Q CA -0.344 55.484 55.803 0.040 0.000 0.912 221 Q CB 0.976 29.739 28.738 0.041 0.000 2.012 221 Q HN 0.783 nan 8.270 nan 0.000 0.489 222 K N 0.575 120.990 120.400 0.024 0.000 2.382 222 K HA 0.323 4.643 4.320 0.000 0.000 0.275 222 K C -0.032 176.564 176.600 -0.005 0.000 1.009 222 K CA 0.731 57.029 56.287 0.019 0.000 0.970 222 K CB 0.351 32.860 32.500 0.015 0.000 0.934 222 K HN 0.706 nan 8.250 nan 0.000 0.479 223 N N 0.447 119.138 118.700 -0.014 0.000 2.828 223 N HA -0.147 4.593 4.740 0.000 0.000 0.248 223 N C -1.196 174.234 175.510 -0.133 0.000 1.044 223 N CA 0.794 53.807 53.050 -0.062 0.000 0.851 223 N CB -0.392 38.057 38.487 -0.063 0.000 1.136 223 N HN 0.580 nan 8.380 nan 0.000 0.572 224 K N 0.000 120.354 120.400 -0.077 0.000 2.920 224 K HA 0.280 4.600 4.320 0.000 0.000 0.175 224 K C -2.510 174.128 176.600 0.063 0.000 1.099 224 K CA -1.156 55.078 56.287 -0.088 0.000 0.939 224 K CB 1.432 33.934 32.500 0.002 0.000 1.148 224 K HN 0.138 nan 8.250 nan 0.000 0.613 225 P HA 0.076 nan 4.420 nan 0.000 0.274 225 P C 0.415 177.776 177.300 0.103 0.000 1.256 225 P CA -0.157 63.014 63.100 0.118 0.000 0.795 225 P CB 0.850 32.611 31.700 0.102 0.000 1.038 226 G N -0.396 108.439 108.800 0.058 0.000 2.503 226 G HA2 0.428 4.389 3.960 0.000 0.000 0.257 226 G HA3 0.428 4.389 3.960 0.000 0.000 0.257 226 G C -0.626 174.010 174.900 -0.440 0.000 1.214 226 G CA -0.397 44.582 45.100 -0.201 0.000 0.839 226 G HN 0.345 nan 8.290 nan 0.000 0.559 227 V N 1.591 120.901 119.914 -1.006 0.000 2.513 227 V HA 0.522 4.642 4.120 0.000 0.000 0.299 227 V C -0.967 174.403 176.094 -1.206 0.000 1.035 227 V CA -0.591 61.062 62.300 -1.078 0.000 0.889 227 V CB 1.104 31.830 31.823 -1.828 0.000 0.988 227 V HN 0.642 nan 8.190 nan 0.000 0.440 228 Y N 0.441 120.318 120.300 -0.705 0.000 2.545 228 Y HA 0.495 5.045 4.550 0.000 0.000 0.348 228 Y C 0.649 176.224 175.900 -0.542 0.000 1.002 228 Y CA -0.977 56.715 58.100 -0.679 0.000 1.039 228 Y CB 1.790 39.633 38.460 -1.028 0.000 1.271 228 Y HN 0.506 nan 8.280 nan 0.000 0.467 229 T N 2.283 116.787 114.554 -0.083 0.000 2.834 229 T HA 0.078 4.429 4.350 0.000 0.000 0.298 229 T C 0.050 174.864 174.700 0.190 0.000 0.966 229 T CA -0.505 61.635 62.100 0.066 0.000 1.141 229 T CB 0.093 69.001 68.868 0.067 0.000 0.905 229 T HN 0.376 nan 8.240 nan 0.000 0.535 230 K N 4.117 124.717 120.400 0.333 0.000 2.167 230 K HA 0.175 4.495 4.320 0.000 0.000 0.275 230 K C 1.104 177.955 176.600 0.418 0.000 1.103 230 K CA -0.314 56.258 56.287 0.474 0.000 0.963 230 K CB -0.178 32.555 32.500 0.388 0.000 1.243 230 K HN 0.391 nan 8.250 nan 0.000 0.407 231 V N 3.267 123.413 119.914 0.386 0.000 2.469 231 V HA -0.369 3.751 4.120 0.000 0.000 0.251 231 V C 2.339 178.597 176.094 0.274 0.000 1.064 231 V CA 1.965 64.478 62.300 0.355 0.000 1.066 231 V CB -1.014 30.951 31.823 0.237 0.000 0.667 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N 0.427 119.126 118.600 0.166 0.000 2.409 232 c HA -0.104 4.467 4.570 0.000 0.000 0.284 232 c C 2.237 176.347 174.090 0.034 0.000 1.354 232 c CA 0.728 57.106 56.329 0.082 0.000 1.787 232 c CB -1.684 40.845 42.510 0.032 0.000 1.900 232 c HN 0.585 nan 8.230 nan 0.000 0.520 233 N N 0.001 118.681 118.700 -0.032 0.000 2.494 233 N HA 0.051 4.791 4.740 0.000 0.000 0.182 233 N C 0.658 175.933 175.510 -0.391 0.000 1.076 233 N CA 0.947 53.838 53.050 -0.264 0.000 0.908 233 N CB -0.341 37.862 38.487 -0.474 0.000 0.967 233 N HN 0.769 nan 8.380 nan 0.000 0.449 234 Y N -1.086 119.288 120.300 0.122 0.000 2.531 234 Y HA 0.260 4.810 4.550 0.001 0.000 0.249 234 Y C 1.807 177.848 175.900 0.235 0.000 1.168 234 Y CA -0.303 57.924 58.100 0.211 0.000 1.226 234 Y CB 0.171 38.772 38.460 0.235 0.000 1.177 234 Y HN -0.217 nan 8.280 nan 0.000 0.527 235 V N -0.678 119.378 119.914 0.237 0.000 2.282 235 V HA -0.323 3.798 4.120 0.000 0.000 0.249 235 V C 2.145 178.314 176.094 0.126 0.000 1.057 235 V CA 2.515 64.908 62.300 0.154 0.000 1.032 235 V CB -0.703 31.170 31.823 0.084 0.000 0.645 235 V HN 0.369 nan 8.190 nan 0.000 0.447 236 S N -1.637 114.139 115.700 0.128 0.000 2.368 236 S HA -0.244 4.226 4.470 0.000 0.000 0.225 236 S C 1.496 176.171 174.600 0.125 0.000 1.030 236 S CA 1.756 60.013 58.200 0.096 0.000 0.999 236 S CB -0.455 62.798 63.200 0.089 0.000 0.844 236 S HN 0.786 nan 8.310 nan 0.000 0.459 237 W N 2.262 123.602 121.300 0.066 0.000 2.358 237 W HA -0.025 4.635 4.660 0.001 0.000 0.303 237 W C 1.652 178.181 176.519 0.017 0.000 1.208 237 W CA 0.913 58.303 57.345 0.074 0.000 1.274 237 W CB -0.447 29.139 29.460 0.210 0.000 1.138 237 W HN 0.186 nan 8.180 nan 0.000 0.515 238 I N 0.805 121.387 120.570 0.020 0.000 2.179 238 I HA -0.349 3.821 4.170 0.000 0.000 0.242 238 I C 2.427 178.311 176.117 -0.387 0.000 1.088 238 I CA 1.765 62.906 61.300 -0.265 0.000 1.357 238 I CB -0.630 37.368 38.000 -0.004 0.000 1.051 238 I HN -0.074 nan 8.210 nan 0.000 0.409 239 K N 0.367 120.635 120.400 -0.220 0.000 2.057 239 K HA -0.216 4.104 4.320 0.000 0.000 0.207 239 K C 2.173 178.614 176.600 -0.266 0.000 1.049 239 K CA 1.418 57.570 56.287 -0.224 0.000 0.931 239 K CB -0.193 32.237 32.500 -0.117 0.000 0.714 239 K HN 0.401 nan 8.250 nan 0.000 0.440 240 Q N -0.135 119.519 119.800 -0.245 0.000 2.119 240 Q HA -0.103 4.238 4.340 0.000 0.000 0.201 240 Q C 2.004 177.806 176.000 -0.331 0.000 0.972 240 Q CA 1.586 57.252 55.803 -0.229 0.000 0.847 240 Q CB 0.000 28.647 28.738 -0.152 0.000 0.903 240 Q HN 0.306 nan 8.270 nan 0.000 0.433 241 T N 1.085 115.311 114.554 -0.546 0.000 2.812 241 T HA -0.053 4.298 4.350 0.000 0.000 0.264 241 T C 1.854 176.220 174.700 -0.556 0.000 1.042 241 T CA 0.770 62.503 62.100 -0.611 0.000 1.140 241 T CB -0.086 68.164 68.868 -1.030 0.000 0.870 241 T HN 0.192 nan 8.240 nan 0.000 0.445 242 I N 1.364 121.497 120.570 -0.729 0.000 2.315 242 I HA -0.147 4.023 4.170 0.000 0.000 0.248 242 I C 2.853 178.730 176.117 -0.399 0.000 1.117 242 I CA 0.954 61.707 61.300 -0.913 0.000 1.404 242 I CB -0.393 36.973 38.000 -1.056 0.000 1.071 242 I HN 0.192 nan 8.210 nan 0.000 0.419 243 A N 0.381 123.028 122.820 -0.288 0.000 2.015 243 A HA -0.156 4.164 4.320 0.000 0.000 0.219 243 A C 2.234 179.765 177.584 -0.088 0.000 1.163 243 A CA 1.846 53.794 52.037 -0.148 0.000 0.646 243 A CB -0.492 18.430 19.000 -0.129 0.000 0.806 243 A HN 0.518 nan 8.150 nan 0.000 0.448 244 S N -1.136 114.501 115.700 -0.106 0.000 2.557 244 S HA 0.237 4.707 4.470 0.000 0.000 0.223 244 S C 0.375 174.976 174.600 0.000 0.000 0.969 244 S CA -0.651 57.519 58.200 -0.051 0.000 0.927 244 S CB -0.090 63.070 63.200 -0.067 0.000 0.806 244 S HN 0.477 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.668 38.487 0.301 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667