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 1zzz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 4.199 124.117 119.914 0.008 0.000 2.398 17 V HA 0.720 4.836 4.120 -0.007 0.000 0.286 17 V C 1.024 177.117 176.094 -0.002 0.000 1.026 17 V CA 0.573 62.872 62.300 -0.002 0.000 0.868 17 V CB 1.317 33.146 31.823 0.010 0.000 0.982 17 V HN 1.158 nan 8.190 nan 0.000 0.443 18 G N 3.630 112.421 108.800 -0.014 0.000 2.136 18 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.242 18 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.242 18 G C 0.415 175.317 174.900 0.004 0.000 0.989 18 G CA 0.123 45.211 45.100 -0.020 0.000 0.682 18 G HN 1.283 nan 8.290 nan 0.000 0.522 19 G N -0.832 107.966 108.800 -0.002 0.000 2.828 19 G HA2 0.895 4.851 3.960 -0.007 0.000 0.244 19 G HA3 0.895 4.851 3.960 -0.007 0.000 0.244 19 G C -0.332 174.598 174.900 0.050 0.000 1.365 19 G CA -0.382 44.718 45.100 0.000 0.000 1.041 19 G HN 1.148 nan 8.290 nan 0.000 0.560 20 Y N -3.035 117.243 120.300 -0.038 0.000 2.665 20 Y HA 0.707 5.257 4.550 0.001 0.000 0.336 20 Y C 0.097 175.968 175.900 -0.049 0.000 1.085 20 Y CA -1.481 56.597 58.100 -0.038 0.000 1.096 20 Y CB 0.355 38.796 38.460 -0.031 0.000 1.301 20 Y HN 0.405 nan 8.280 nan 0.000 0.493 21 T N 1.023 115.595 114.554 0.031 0.000 2.853 21 T HA 0.052 4.398 4.350 -0.007 0.000 0.298 21 T C 0.744 175.432 174.700 -0.020 0.000 0.978 21 T CA -0.196 61.878 62.100 -0.042 0.000 1.152 21 T CB 0.314 69.193 68.868 0.019 0.000 0.914 21 T HN 0.891 nan 8.240 nan 0.000 0.539 22 c N 2.543 121.048 118.600 -0.159 0.000 2.440 22 c HA 0.384 4.950 4.570 -0.007 0.000 0.278 22 c C 1.668 175.774 174.090 0.026 0.000 1.295 22 c CA 0.342 56.614 56.329 -0.094 0.000 1.738 22 c CB -1.627 40.768 42.510 -0.192 0.000 1.987 22 c HN 1.263 nan 8.230 nan 0.000 0.492 23 G N -0.336 108.463 108.800 -0.002 0.000 2.911 23 G HA2 0.392 4.348 3.960 -0.007 0.000 0.686 23 G HA3 0.392 4.348 3.960 -0.007 0.000 0.686 23 G C -0.445 174.453 174.900 -0.003 0.000 1.136 23 G CA -0.520 44.590 45.100 0.016 0.000 0.764 23 G HN 0.966 nan 8.290 nan 0.000 0.626 24 A N 2.242 125.069 122.820 0.012 0.000 2.546 24 A HA 0.495 4.811 4.320 -0.007 0.000 0.243 24 A C 1.514 179.103 177.584 0.008 0.000 1.063 24 A CA 1.063 53.111 52.037 0.019 0.000 0.757 24 A CB -0.112 18.905 19.000 0.029 0.000 0.991 24 A HN 2.020 nan 8.150 nan 0.000 0.503 25 N N 0.773 119.477 118.700 0.006 0.000 2.681 25 N HA -0.208 4.528 4.740 -0.007 0.000 0.250 25 N C 0.869 176.363 175.510 -0.026 0.000 1.133 25 N CA 1.665 54.711 53.050 -0.007 0.000 0.732 25 N CB -1.711 36.782 38.487 0.010 0.000 1.107 25 N HN 1.068 nan 8.380 nan 0.000 0.559 26 T N -3.903 110.628 114.554 -0.039 0.000 3.129 26 T HA 0.257 4.603 4.350 -0.007 0.000 0.251 26 T C 0.737 175.392 174.700 -0.076 0.000 1.117 26 T CA 0.253 62.335 62.100 -0.030 0.000 1.034 26 T CB 0.418 69.285 68.868 -0.002 0.000 0.968 26 T HN 0.031 nan 8.240 nan 0.000 0.526 27 V N 3.096 122.902 119.914 -0.180 0.000 2.383 27 V HA 0.309 4.425 4.120 -0.007 0.000 0.261 27 V C -1.883 173.898 176.094 -0.520 0.000 0.987 27 V CA -1.559 60.477 62.300 -0.441 0.000 0.853 27 V CB 1.328 32.868 31.823 -0.472 0.000 1.095 27 V HN 0.120 nan 8.190 nan 0.000 0.461 28 P HA -0.104 nan 4.420 nan 0.000 0.226 28 P C 1.022 178.271 177.300 -0.084 0.000 1.153 28 P CA 0.981 64.010 63.100 -0.119 0.000 0.777 28 P CB 0.010 31.713 31.700 0.004 0.000 0.794 29 Y N -1.317 119.014 120.300 0.051 0.000 2.466 29 Y HA 0.374 4.918 4.550 -0.009 0.000 0.272 29 Y C 1.052 176.996 175.900 0.073 0.000 1.169 29 Y CA -1.146 56.990 58.100 0.059 0.000 1.285 29 Y CB -1.277 37.214 38.460 0.051 0.000 1.078 29 Y HN -0.142 nan 8.280 nan 0.000 0.523 30 Q N 2.719 122.359 119.800 -0.266 0.000 2.304 30 Q HA 0.436 4.772 4.340 -0.007 0.000 0.260 30 Q C -0.417 175.669 176.000 0.142 0.000 0.965 30 Q CA -0.492 55.286 55.803 -0.042 0.000 0.898 30 Q CB 1.344 29.973 28.738 -0.181 0.000 1.196 30 Q HN 0.348 nan 8.270 nan 0.000 0.402 31 V N 0.840 120.873 119.914 0.199 0.000 3.019 31 V HA 0.840 4.956 4.120 -0.007 0.000 0.317 31 V C -0.635 175.599 176.094 0.234 0.000 1.094 31 V CA -0.703 61.699 62.300 0.171 0.000 1.000 31 V CB 1.953 33.825 31.823 0.081 0.000 1.060 31 V HN 0.756 nan 8.190 nan 0.000 0.443 32 S N 2.555 118.280 115.700 0.041 0.000 2.454 32 S HA 0.709 5.175 4.470 -0.007 0.000 0.306 32 S C -0.720 173.715 174.600 -0.275 0.000 1.100 32 S CA -0.763 57.378 58.200 -0.098 0.000 1.087 32 S CB 0.646 63.593 63.200 -0.421 0.000 1.019 32 S HN 0.785 nan 8.310 nan 0.000 0.480 33 L N 5.179 126.083 121.223 -0.532 0.000 2.289 33 L HA 0.545 4.881 4.340 -0.007 0.000 0.285 33 L C 0.604 176.942 176.870 -0.886 0.000 1.049 33 L CA -0.703 53.681 54.840 -0.760 0.000 0.804 33 L CB 1.046 42.461 42.059 -1.072 0.000 1.195 33 L HN 0.677 nan 8.230 nan 0.000 0.428 38 G N 0.590 109.274 108.800 -0.192 0.000 2.176 38 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.232 38 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.232 38 G C -0.199 174.771 174.900 0.116 0.000 0.986 38 G CA 0.682 45.769 45.100 -0.022 0.000 0.643 38 G HN 1.954 nan 8.290 nan 0.000 0.522 39 Y N -2.622 117.647 120.300 -0.051 0.000 2.732 39 Y HA 0.679 5.225 4.550 -0.007 0.000 0.342 39 Y C -0.557 175.334 175.900 -0.015 0.000 1.203 39 Y CA -1.582 56.489 58.100 -0.048 0.000 1.092 39 Y CB 0.119 38.552 38.460 -0.045 0.000 1.345 39 Y HN 0.473 nan 8.280 nan 0.000 0.458 40 H N 2.183 121.195 119.070 -0.096 0.000 2.690 40 H HA 0.424 4.976 4.556 -0.007 0.000 0.314 40 H C -0.180 175.140 175.328 -0.013 0.000 1.069 40 H CA -0.033 55.885 56.048 -0.216 0.000 1.436 40 H CB 0.626 30.222 29.762 -0.277 0.000 1.462 40 H HN 0.660 nan 8.280 nan 0.000 0.511 41 F N 1.248 120.789 119.950 -0.682 0.000 2.819 41 F HA 0.436 4.959 4.527 -0.006 0.000 0.325 41 F C -0.410 175.124 175.800 -0.443 0.000 1.041 41 F CA -0.673 57.099 58.000 -0.380 0.000 1.184 41 F CB 0.042 38.882 39.000 -0.268 0.000 1.019 41 F HN 0.451 nan 8.300 nan 0.000 0.590 42 c N 0.372 118.269 118.600 -1.172 0.000 3.321 42 c HA 0.804 5.370 4.570 -0.007 0.000 0.329 42 c C 0.676 174.526 174.090 -0.400 0.000 1.394 42 c CA -0.388 55.613 56.329 -0.547 0.000 1.291 42 c CB 1.218 43.491 42.510 -0.395 0.000 1.606 42 c HN 0.688 nan 8.230 nan 0.000 0.463 43 G N -0.388 108.397 108.800 -0.026 0.000 2.753 43 G HA2 0.844 4.800 3.960 -0.007 0.000 0.285 43 G HA3 0.844 4.800 3.960 -0.007 0.000 0.285 43 G C -0.380 174.545 174.900 0.041 0.000 1.344 43 G CA 0.069 45.250 45.100 0.135 0.000 1.050 43 G HN 1.568 nan 8.290 nan 0.000 0.532 44 G N -1.941 106.923 108.800 0.106 0.000 2.387 44 G HA2 0.510 4.466 3.960 -0.007 0.000 0.294 44 G HA3 0.510 4.466 3.960 -0.007 0.000 0.294 44 G C -1.254 173.737 174.900 0.151 0.000 1.509 44 G CA -0.287 44.868 45.100 0.091 0.000 0.806 44 G HN 0.965 nan 8.290 nan 0.000 0.546 45 S N -0.465 115.331 115.700 0.160 0.000 2.500 45 S HA 0.591 5.057 4.470 -0.007 0.000 0.301 45 S C -0.548 174.162 174.600 0.183 0.000 1.092 45 S CA -0.612 57.719 58.200 0.218 0.000 1.030 45 S CB 1.865 65.193 63.200 0.214 0.000 1.031 45 S HN 0.870 nan 8.310 nan 0.000 0.483 46 L N 4.417 125.764 121.223 0.207 0.000 2.361 46 L HA 0.412 4.748 4.340 -0.007 0.000 0.278 46 L C 0.565 177.530 176.870 0.159 0.000 1.113 46 L CA 0.241 55.183 54.840 0.170 0.000 0.849 46 L CB 0.014 42.167 42.059 0.158 0.000 1.155 46 L HN 0.827 nan 8.230 nan 0.000 0.452 47 I N 1.747 122.406 120.570 0.149 0.000 4.070 47 I HA 0.315 4.481 4.170 -0.007 0.000 0.328 47 I C 0.361 176.544 176.117 0.111 0.000 1.298 47 I CA -0.146 61.221 61.300 0.111 0.000 1.173 47 I CB -0.245 37.809 38.000 0.091 0.000 1.051 47 I HN 0.716 nan 8.210 nan 0.000 0.409 48 N N 0.583 119.373 118.700 0.150 0.000 3.364 48 N HA 0.088 4.824 4.740 -0.007 0.000 0.294 48 N C 0.265 175.856 175.510 0.135 0.000 1.562 48 N CA 0.117 53.249 53.050 0.136 0.000 0.862 48 N CB 0.911 39.483 38.487 0.143 0.000 1.691 48 N HN -0.044 nan 8.380 nan 0.000 0.572 49 S N -1.533 114.235 115.700 0.113 0.000 2.515 49 S HA -0.092 4.374 4.470 -0.007 0.000 0.231 49 S C 1.153 175.783 174.600 0.050 0.000 0.987 49 S CA 0.886 59.131 58.200 0.076 0.000 0.936 49 S CB -0.271 62.963 63.200 0.057 0.000 0.766 49 S HN 0.640 nan 8.310 nan 0.000 0.528 50 Q N -1.163 118.685 119.800 0.081 0.000 2.164 50 Q HA 0.316 4.652 4.340 -0.007 0.000 0.226 50 Q C -1.389 174.440 176.000 -0.285 0.000 0.813 50 Q CA -0.317 55.435 55.803 -0.085 0.000 0.978 50 Q CB 0.756 29.453 28.738 -0.069 0.000 1.149 50 Q HN 0.640 nan 8.270 nan 0.000 0.489 51 W N -0.049 121.258 121.300 0.011 0.000 2.883 51 W HA 0.541 5.196 4.660 -0.007 0.000 0.335 51 W C -0.961 175.573 176.519 0.025 0.000 1.083 51 W CA -0.638 56.713 57.345 0.009 0.000 1.233 51 W CB 1.561 31.018 29.460 -0.006 0.000 1.412 51 W HN -0.329 nan 8.180 nan 0.000 0.490 52 V N 3.735 123.794 119.914 0.241 0.000 2.581 52 V HA 0.506 4.622 4.120 -0.007 0.000 0.303 52 V C -0.317 175.899 176.094 0.203 0.000 1.041 52 V CA -1.070 61.336 62.300 0.178 0.000 0.907 52 V CB 1.697 33.577 31.823 0.095 0.000 0.994 52 V HN 0.285 nan 8.190 nan 0.000 0.442 53 V N 3.432 123.447 119.914 0.168 0.000 2.539 53 V HA 0.745 4.861 4.120 -0.007 0.000 0.292 53 V C 0.284 176.447 176.094 0.115 0.000 1.045 53 V CA 0.355 62.746 62.300 0.152 0.000 0.945 53 V CB 1.690 33.596 31.823 0.138 0.000 0.993 53 V HN 1.022 nan 8.190 nan 0.000 0.464 54 S N 2.275 118.032 115.700 0.094 0.000 2.873 54 S HA 0.846 5.312 4.470 -0.007 0.000 0.303 54 S C -0.978 173.626 174.600 0.006 0.000 1.222 54 S CA 0.144 58.370 58.200 0.044 0.000 0.923 54 S CB 1.433 64.644 63.200 0.019 0.000 1.286 54 S HN 1.166 nan 8.310 nan 0.000 0.571 55 A N 0.452 123.234 122.820 -0.064 0.000 2.325 55 A HA 0.823 5.139 4.320 -0.007 0.000 0.333 55 A C 1.103 178.590 177.584 -0.161 0.000 1.155 55 A CA 0.097 52.065 52.037 -0.115 0.000 0.814 55 A CB 0.757 19.635 19.000 -0.205 0.000 1.206 55 A HN 1.440 nan 8.150 nan 0.000 0.482 56 A N 0.880 123.551 122.820 -0.248 0.000 1.933 56 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 56 A C 1.800 179.165 177.584 -0.365 0.000 1.175 56 A CA 1.913 53.668 52.037 -0.471 0.000 0.628 56 A CB -1.109 17.229 19.000 -1.104 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.444 57 H N -1.601 117.292 119.070 -0.296 0.000 2.518 57 H HA -0.083 4.469 4.556 -0.007 0.000 0.289 57 H C 1.622 176.997 175.328 0.080 0.000 1.051 57 H CA 1.433 57.481 56.048 0.001 0.000 1.280 57 H CB -0.833 29.006 29.762 0.128 0.000 1.380 57 H HN 0.414 nan 8.280 nan 0.000 0.566 58 c N 0.945 119.454 118.600 -0.153 0.000 2.522 58 c HA -0.006 4.560 4.570 -0.007 0.000 0.271 58 c C 0.976 175.133 174.090 0.112 0.000 1.425 58 c CA -0.560 55.782 56.329 0.022 0.000 1.751 58 c CB -2.341 40.160 42.510 -0.015 0.000 1.775 58 c HN 0.542 nan 8.230 nan 0.000 0.557 59 Y N 4.198 124.495 120.300 -0.005 0.000 2.804 59 Y HA 0.207 4.753 4.550 -0.007 0.000 0.338 59 Y C 0.570 176.446 175.900 -0.039 0.000 1.252 59 Y CA 0.634 58.731 58.100 -0.004 0.000 1.576 59 Y CB -0.431 38.017 38.460 -0.020 0.000 1.223 59 Y HN 0.508 nan 8.280 nan 0.000 0.536 60 K N 2.495 122.254 120.400 -1.068 0.000 2.548 60 K HA 0.686 5.002 4.320 -0.007 0.000 0.282 60 K C -1.054 175.016 176.600 -0.884 0.000 1.006 60 K CA -0.800 54.903 56.287 -0.974 0.000 0.892 60 K CB 0.884 33.019 32.500 -0.608 0.000 1.499 60 K HN 0.430 nan 8.250 nan 0.000 0.433 61 S N -0.685 114.713 115.700 -0.503 0.000 2.610 61 S HA 0.578 5.044 4.470 -0.007 0.000 0.273 61 S C 0.882 175.356 174.600 -0.210 0.000 1.274 61 S CA 0.071 58.113 58.200 -0.264 0.000 1.023 61 S CB 0.701 63.836 63.200 -0.109 0.000 0.962 61 S HN 1.682 nan 8.310 nan 0.000 0.523 62 G N 0.969 109.687 108.800 -0.137 0.000 2.142 62 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.225 62 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.225 62 G C -0.167 174.672 174.900 -0.102 0.000 1.015 62 G CA -0.084 44.949 45.100 -0.111 0.000 0.716 62 G HN 0.804 nan 8.290 nan 0.000 0.508 63 I N 0.595 121.115 120.570 -0.082 0.000 2.371 63 I HA 0.299 4.465 4.170 -0.007 0.000 0.290 63 I C 0.631 176.704 176.117 -0.072 0.000 1.028 63 I CA -0.199 61.081 61.300 -0.033 0.000 1.345 63 I CB 1.549 39.547 38.000 -0.003 0.000 1.407 63 I HN 0.234 nan 8.210 nan 0.000 0.501 64 Q N 6.185 125.921 119.800 -0.107 0.000 2.333 64 Q HA 0.406 4.742 4.340 -0.007 0.000 0.265 64 Q C -1.449 174.443 176.000 -0.181 0.000 0.989 64 Q CA -0.688 55.031 55.803 -0.140 0.000 0.842 64 Q CB 1.987 30.619 28.738 -0.176 0.000 1.262 64 Q HN 0.493 nan 8.270 nan 0.000 0.451 65 V N 5.233 125.073 119.914 -0.123 0.000 2.432 65 V HA 0.340 4.455 4.120 -0.007 0.000 0.271 65 V C 0.026 176.076 176.094 -0.074 0.000 1.046 65 V CA -0.206 62.029 62.300 -0.107 0.000 0.945 65 V CB 0.977 32.764 31.823 -0.060 0.000 0.992 65 V HN 0.702 nan 8.190 nan 0.000 0.471 66 R N 5.613 126.049 120.500 -0.107 0.000 2.246 66 R HA 0.648 4.984 4.340 -0.007 0.000 0.332 66 R C -0.890 175.446 176.300 0.060 0.000 0.974 66 R CA -0.460 55.631 56.100 -0.015 0.000 0.837 66 R CB 1.204 31.358 30.300 -0.245 0.000 1.145 66 R HN 0.593 nan 8.270 nan 0.000 0.467 70 E N 0.464 120.754 120.200 0.150 0.000 2.249 70 E HA 0.379 4.725 4.350 -0.007 0.000 0.280 70 E C 0.051 176.837 176.600 0.310 0.000 1.016 70 E CA -0.295 56.206 56.400 0.168 0.000 0.830 70 E CB 2.667 32.382 29.700 0.025 0.000 1.081 70 E HN 0.226 nan 8.360 nan 0.000 0.395 71 D N 1.301 121.845 120.400 0.240 0.000 3.136 71 D HA -0.072 4.564 4.640 -0.007 0.000 0.254 71 D C 0.030 176.537 176.300 0.346 0.000 1.563 71 D CA -0.015 54.148 54.000 0.271 0.000 1.225 71 D CB 0.248 41.128 40.800 0.134 0.000 1.079 71 D HN 0.251 nan 8.370 nan 0.000 0.314 72 N N 0.997 119.809 118.700 0.186 0.000 2.420 72 N HA 0.058 4.794 4.740 -0.007 0.000 0.262 72 N C 0.913 176.446 175.510 0.038 0.000 1.144 72 N CA -0.043 53.088 53.050 0.135 0.000 0.952 72 N CB 0.582 39.120 38.487 0.084 0.000 1.081 72 N HN 0.443 nan 8.380 nan 0.000 0.480 73 I N 0.240 120.759 120.570 -0.086 0.000 3.684 73 I HA 0.173 4.339 4.170 -0.007 0.000 0.304 73 I C 0.502 176.538 176.117 -0.134 0.000 1.278 73 I CA 0.088 61.227 61.300 -0.267 0.000 1.272 73 I CB -0.050 37.539 38.000 -0.685 0.000 1.029 73 I HN 0.223 nan 8.210 nan 0.000 0.458 74 N N 0.831 119.501 118.700 -0.049 0.000 2.294 74 N HA 0.221 4.957 4.740 -0.007 0.000 0.186 74 N C 0.097 175.615 175.510 0.012 0.000 1.107 74 N CA 0.374 53.414 53.050 -0.017 0.000 0.884 74 N CB 1.610 40.098 38.487 0.002 0.000 1.030 74 N HN 0.177 nan 8.380 nan 0.000 0.482 75 V N 1.628 121.556 119.914 0.023 0.000 2.555 75 V HA 0.316 4.432 4.120 -0.007 0.000 0.302 75 V C 0.140 176.260 176.094 0.044 0.000 1.038 75 V CA -0.849 61.471 62.300 0.032 0.000 0.887 75 V CB 2.665 34.506 31.823 0.030 0.000 0.991 75 V HN -0.246 nan 8.190 nan 0.000 0.434 76 V N 4.597 124.536 119.914 0.042 0.000 2.479 76 V HA 0.170 4.286 4.120 -0.007 0.000 0.281 76 V C 0.919 177.015 176.094 0.004 0.000 1.031 76 V CA 0.385 62.697 62.300 0.021 0.000 1.038 76 V CB 0.628 32.447 31.823 -0.006 0.000 0.981 76 V HN 1.034 nan 8.190 nan 0.000 0.478 77 E N 3.161 123.362 120.200 0.001 0.000 2.434 77 E HA 0.421 4.767 4.350 -0.007 0.000 0.207 77 E C 0.827 177.420 176.600 -0.012 0.000 0.929 77 E CA 0.512 56.914 56.400 0.003 0.000 1.001 77 E CB 1.170 30.882 29.700 0.019 0.000 1.016 77 E HN 0.942 nan 8.360 nan 0.000 0.502 78 G N 1.061 109.843 108.800 -0.029 0.000 2.528 78 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.681 78 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.681 78 G C -0.182 174.697 174.900 -0.035 0.000 1.340 78 G CA -0.343 44.732 45.100 -0.041 0.000 0.855 78 G HN 0.034 nan 8.290 nan 0.000 0.649 79 N N -1.383 117.287 118.700 -0.050 0.000 2.976 79 N HA -0.129 4.607 4.740 -0.007 0.000 0.206 79 N C 0.400 175.887 175.510 -0.039 0.000 0.910 79 N CA 1.788 54.819 53.050 -0.031 0.000 1.030 79 N CB -0.747 37.738 38.487 -0.004 0.000 1.019 79 N HN 0.815 nan 8.380 nan 0.000 0.577 80 E N 1.336 121.484 120.200 -0.086 0.000 2.374 80 E HA 0.376 4.722 4.350 -0.007 0.000 0.260 80 E C 0.066 176.566 176.600 -0.167 0.000 1.101 80 E CA 0.352 56.693 56.400 -0.099 0.000 0.907 80 E CB 0.677 30.234 29.700 -0.238 0.000 1.014 80 E HN 0.115 nan 8.360 nan 0.000 0.427 81 Q N 1.390 121.146 119.800 -0.072 0.000 2.290 81 Q HA 0.360 4.696 4.340 -0.007 0.000 0.269 81 Q C -1.284 174.813 176.000 0.162 0.000 1.016 81 Q CA -0.595 55.178 55.803 -0.050 0.000 0.754 81 Q CB 1.256 29.993 28.738 -0.001 0.000 1.247 81 Q HN 0.352 nan 8.270 nan 0.000 0.451 82 F N 3.615 123.538 119.950 -0.044 0.000 2.361 82 F HA 0.519 5.041 4.527 -0.007 0.000 0.364 82 F C 0.013 175.781 175.800 -0.052 0.000 1.120 82 F CA -1.232 56.735 58.000 -0.055 0.000 1.102 82 F CB 0.528 39.494 39.000 -0.056 0.000 1.183 82 F HN 0.351 nan 8.300 nan 0.000 0.476 83 I N 2.145 122.790 120.570 0.125 0.000 2.478 83 I HA 0.223 4.389 4.170 -0.007 0.000 0.287 83 I C 0.071 176.183 176.117 -0.009 0.000 1.042 83 I CA -0.583 60.739 61.300 0.036 0.000 1.067 83 I CB 1.958 39.962 38.000 0.007 0.000 1.233 83 I HN 0.298 nan 8.210 nan 0.000 0.431 84 S N 3.865 119.552 115.700 -0.022 0.000 2.568 84 S HA 0.338 4.804 4.470 -0.007 0.000 0.282 84 S C 0.440 175.000 174.600 -0.066 0.000 1.338 84 S CA -0.571 57.602 58.200 -0.046 0.000 1.045 84 S CB 0.901 64.077 63.200 -0.040 0.000 0.873 84 S HN 0.691 nan 8.310 nan 0.000 0.516 85 A N 2.039 124.816 122.820 -0.071 0.000 2.371 85 A HA 0.423 4.739 4.320 -0.007 0.000 0.257 85 A C 1.276 178.809 177.584 -0.086 0.000 1.089 85 A CA -0.329 51.656 52.037 -0.087 0.000 0.794 85 A CB 0.482 19.442 19.000 -0.066 0.000 1.029 85 A HN 0.762 nan 8.150 nan 0.000 0.488 86 S N 0.603 116.229 115.700 -0.122 0.000 2.412 86 S HA 0.111 4.577 4.470 -0.007 0.000 0.223 86 S C 0.728 175.281 174.600 -0.078 0.000 1.048 86 S CA 1.091 59.227 58.200 -0.106 0.000 0.954 86 S CB -0.232 62.875 63.200 -0.155 0.000 0.840 86 S HN 0.856 nan 8.310 nan 0.000 0.503 87 K N 0.120 120.459 120.400 -0.101 0.000 2.532 87 K HA 0.586 4.902 4.320 -0.007 0.000 0.265 87 K C -1.685 174.931 176.600 0.027 0.000 0.948 87 K CA -0.711 55.566 56.287 -0.016 0.000 0.842 87 K CB 1.656 34.156 32.500 -0.000 0.000 1.392 87 K HN 0.018 nan 8.250 nan 0.000 0.436 88 S N 1.867 117.645 115.700 0.129 0.000 2.478 88 S HA 0.500 4.966 4.470 -0.007 0.000 0.312 88 S C -0.344 174.380 174.600 0.206 0.000 1.094 88 S CA -0.804 57.523 58.200 0.211 0.000 1.081 88 S CB 0.485 63.895 63.200 0.351 0.000 1.007 88 S HN 0.483 nan 8.310 nan 0.000 0.475 89 I N 3.129 123.829 120.570 0.216 0.000 2.405 89 I HA 0.272 4.438 4.170 -0.007 0.000 0.280 89 I C -0.451 175.805 176.117 0.232 0.000 1.027 89 I CA -0.759 60.662 61.300 0.202 0.000 1.161 89 I CB 1.173 39.305 38.000 0.220 0.000 1.300 89 I HN 0.265 nan 8.210 nan 0.000 0.463 90 V N 5.268 125.242 119.914 0.101 0.000 2.637 90 V HA -0.000 4.116 4.120 -0.007 0.000 0.296 90 V C 0.835 177.011 176.094 0.137 0.000 1.046 90 V CA -0.301 62.030 62.300 0.053 0.000 1.066 90 V CB 0.591 32.342 31.823 -0.121 0.000 0.968 90 V HN 0.592 nan 8.190 nan 0.000 0.483 91 H N 7.707 126.752 119.070 -0.043 0.000 3.070 91 H HA 0.022 4.574 4.556 -0.007 0.000 0.313 91 H C -1.605 173.683 175.328 -0.067 0.000 0.997 91 H CA -1.198 54.688 56.048 -0.271 0.000 1.438 91 H CB 1.508 30.957 29.762 -0.522 0.000 1.455 91 H HN 0.410 nan 8.280 nan 0.000 0.575 92 P HA -0.098 nan 4.420 nan 0.000 0.218 92 P C 0.885 178.273 177.300 0.148 0.000 1.146 92 P CA 1.137 64.260 63.100 0.038 0.000 0.813 92 P CB 0.365 32.057 31.700 -0.012 0.000 0.778 93 S N -2.697 113.212 115.700 0.349 0.000 2.577 93 S HA 0.052 4.518 4.470 -0.007 0.000 0.219 93 S C 0.352 175.033 174.600 0.135 0.000 0.962 93 S CA -0.551 57.779 58.200 0.215 0.000 0.921 93 S CB -0.844 62.466 63.200 0.184 0.000 0.789 93 S HN 0.129 nan 8.310 nan 0.000 0.497 94 Y N 4.023 124.348 120.300 0.043 0.000 2.811 94 Y HA 0.137 4.683 4.550 -0.007 0.000 0.334 94 Y C 0.123 176.004 175.900 -0.032 0.000 1.247 94 Y CA -0.305 57.778 58.100 -0.029 0.000 1.526 94 Y CB 0.170 38.627 38.460 -0.004 0.000 1.284 94 Y HN 0.041 nan 8.280 nan 0.000 0.586 95 N N 3.533 121.854 118.700 -0.632 0.000 2.524 95 N HA 0.092 4.828 4.740 -0.007 0.000 0.261 95 N C -0.100 174.863 175.510 -0.910 0.000 0.998 95 N CA 0.076 52.753 53.050 -0.622 0.000 0.915 95 N CB 1.144 39.445 38.487 -0.309 0.000 1.187 95 N HN 0.684 nan 8.380 nan 0.000 0.507 96 S N 2.349 117.493 115.700 -0.926 0.000 2.595 96 S HA -0.019 4.447 4.470 -0.007 0.000 0.235 96 S C 1.021 175.418 174.600 -0.337 0.000 0.974 96 S CA 0.508 58.346 58.200 -0.604 0.000 0.942 96 S CB -0.221 62.826 63.200 -0.254 0.000 0.766 96 S HN 0.622 nan 8.310 nan 0.000 0.536 97 N N 1.370 119.881 118.700 -0.315 0.000 2.349 97 N HA -0.018 4.718 4.740 -0.007 0.000 0.180 97 N C 1.885 177.209 175.510 -0.309 0.000 1.024 97 N CA 1.361 54.262 53.050 -0.248 0.000 0.869 97 N CB -0.122 38.252 38.487 -0.189 0.000 1.022 97 N HN 0.634 nan 8.380 nan 0.000 0.433 98 T N -1.099 113.262 114.554 -0.322 0.000 3.067 98 T HA 0.165 4.511 4.350 -0.007 0.000 0.257 98 T C 0.972 175.412 174.700 -0.433 0.000 1.105 98 T CA 0.108 61.991 62.100 -0.363 0.000 1.104 98 T CB -0.152 68.571 68.868 -0.243 0.000 0.925 98 T HN 0.184 nan 8.240 nan 0.000 0.498 99 L N 0.480 121.495 121.223 -0.346 0.000 4.429 99 L HA -0.191 4.145 4.340 -0.007 0.000 0.422 99 L C 0.407 177.263 176.870 -0.024 0.000 1.149 99 L CA 0.231 54.978 54.840 -0.154 0.000 0.972 99 L CB -2.440 39.443 42.059 -0.294 0.000 2.059 99 L HN 0.590 nan 8.230 nan 0.000 0.870 100 N N 1.359 120.012 118.700 -0.079 0.000 2.492 100 N HA 0.079 4.815 4.740 -0.007 0.000 0.262 100 N C 0.464 176.003 175.510 0.048 0.000 1.202 100 N CA 0.600 53.650 53.050 0.001 0.000 0.926 100 N CB 0.265 38.725 38.487 -0.045 0.000 1.078 100 N HN 0.355 nan 8.380 nan 0.000 0.454 101 N N 1.144 119.871 118.700 0.046 0.000 2.756 101 N HA -0.203 4.533 4.740 -0.007 0.000 0.248 101 N C -1.605 173.883 175.510 -0.036 0.000 1.062 101 N CA 0.257 53.235 53.050 -0.120 0.000 0.696 101 N CB -0.767 37.499 38.487 -0.367 0.000 0.946 101 N HN 0.583 nan 8.380 nan 0.000 0.548 102 D N 1.296 121.707 120.400 0.018 0.000 2.517 102 D HA 0.487 5.123 4.640 -0.007 0.000 0.220 102 D C -0.476 175.738 176.300 -0.143 0.000 1.158 102 D CA 0.006 54.024 54.000 0.031 0.000 0.992 102 D CB 0.157 41.086 40.800 0.215 0.000 1.058 102 D HN 0.459 nan 8.370 nan 0.000 0.516 103 I N 2.027 122.450 120.570 -0.244 0.000 2.918 103 I HA 0.480 4.646 4.170 -0.007 0.000 0.301 103 I C -1.957 174.128 176.117 -0.053 0.000 1.312 103 I CA -0.845 60.341 61.300 -0.190 0.000 1.007 103 I CB 1.763 39.519 38.000 -0.406 0.000 1.281 103 I HN 0.231 nan 8.210 nan 0.000 0.440 104 M N 6.577 126.231 119.600 0.091 0.000 2.465 104 M HA 0.522 4.998 4.480 -0.007 0.000 0.284 104 M C -2.445 174.004 176.300 0.249 0.000 1.212 104 M CA -0.622 54.791 55.300 0.189 0.000 0.910 104 M CB 1.920 34.581 32.600 0.101 0.000 1.725 104 M HN 0.460 nan 8.290 nan 0.000 0.477 105 L N 4.376 125.777 121.223 0.296 0.000 2.346 105 L HA 0.700 5.036 4.340 -0.007 0.000 0.274 105 L C -0.981 176.085 176.870 0.327 0.000 1.007 105 L CA -0.480 54.549 54.840 0.314 0.000 0.818 105 L CB 1.980 44.188 42.059 0.247 0.000 1.284 105 L HN 0.687 nan 8.230 nan 0.000 0.424 106 I N 2.526 123.272 120.570 0.293 0.000 2.466 106 I HA 0.365 4.531 4.170 -0.007 0.000 0.289 106 I C -0.217 175.808 176.117 -0.152 0.000 1.026 106 I CA -0.776 60.581 61.300 0.095 0.000 1.078 106 I CB 2.133 40.160 38.000 0.045 0.000 1.249 106 I HN 0.460 nan 8.210 nan 0.000 0.429 107 K N 6.688 126.791 120.400 -0.494 0.000 2.172 107 K HA 0.556 4.872 4.320 -0.007 0.000 0.276 107 K C -0.813 175.487 176.600 -0.500 0.000 1.013 107 K CA -0.584 55.084 56.287 -1.031 0.000 0.913 107 K CB 1.100 32.847 32.500 -1.255 0.000 1.055 107 K HN 0.550 nan 8.250 nan 0.000 0.461 108 L N 4.136 125.084 121.223 -0.459 0.000 2.417 108 L HA 0.108 4.444 4.340 -0.007 0.000 0.268 108 L C 1.376 178.122 176.870 -0.206 0.000 1.158 108 L CA -0.358 54.336 54.840 -0.243 0.000 0.819 108 L CB 0.788 42.744 42.059 -0.171 0.000 1.112 108 L HN 0.697 nan 8.230 nan 0.000 0.458 109 K N 1.263 121.583 120.400 -0.133 0.000 2.103 109 K HA -0.106 4.210 4.320 -0.007 0.000 0.207 109 K C 0.408 176.956 176.600 -0.086 0.000 1.048 109 K CA 1.010 57.237 56.287 -0.099 0.000 0.930 109 K CB 0.134 32.596 32.500 -0.064 0.000 0.716 109 K HN 0.779 nan 8.250 nan 0.000 0.444 110 S N -2.041 113.613 115.700 -0.076 0.000 2.588 110 S HA 0.729 5.195 4.470 -0.007 0.000 0.275 110 S C -0.959 173.609 174.600 -0.054 0.000 1.130 110 S CA -0.870 57.296 58.200 -0.056 0.000 0.855 110 S CB 1.774 64.953 63.200 -0.035 0.000 1.116 110 S HN 0.130 nan 8.310 nan 0.000 0.472 111 A N 1.189 123.987 122.820 -0.037 0.000 2.492 111 A HA 0.669 4.985 4.320 -0.007 0.000 0.254 111 A C 0.834 178.413 177.584 -0.008 0.000 1.091 111 A CA -0.022 52.003 52.037 -0.020 0.000 0.768 111 A CB -0.734 18.264 19.000 -0.002 0.000 1.028 111 A HN 1.627 nan 8.150 nan 0.000 0.498 112 A N 2.733 125.553 122.820 0.000 0.000 2.429 112 A HA 0.478 4.794 4.320 -0.007 0.000 0.242 112 A C 0.751 178.342 177.584 0.013 0.000 1.088 112 A CA 0.035 52.078 52.037 0.010 0.000 0.784 112 A CB -0.018 18.997 19.000 0.025 0.000 1.038 112 A HN 0.943 nan 8.150 nan 0.000 0.501 113 S N 0.555 116.261 115.700 0.010 0.000 2.411 113 S HA 0.406 4.872 4.470 -0.007 0.000 0.294 113 S C -0.507 174.105 174.600 0.019 0.000 1.115 113 S CA -0.335 57.871 58.200 0.010 0.000 1.071 113 S CB -0.013 63.188 63.200 0.001 0.000 0.967 113 S HN 0.437 nan 8.310 nan 0.000 0.488 114 L N 5.075 126.313 121.223 0.025 0.000 2.305 114 L HA 0.484 4.819 4.340 -0.007 0.000 0.281 114 L C 0.419 177.305 176.870 0.027 0.000 1.085 114 L CA 0.229 55.089 54.840 0.033 0.000 0.813 114 L CB 0.366 42.450 42.059 0.041 0.000 1.157 114 L HN 0.795 nan 8.230 nan 0.000 0.436 115 N N -0.768 117.949 118.700 0.028 0.000 3.506 115 N HA 0.358 5.094 4.740 -0.007 0.000 0.331 115 N C 0.429 175.957 175.510 0.030 0.000 1.631 115 N CA -0.162 52.903 53.050 0.024 0.000 0.786 115 N CB 0.301 38.798 38.487 0.016 0.000 2.023 115 N HN 0.198 nan 8.380 nan 0.000 0.621 116 S N -1.224 114.491 115.700 0.025 0.000 2.428 116 S HA 0.021 4.487 4.470 -0.007 0.000 0.230 116 S C 1.526 176.142 174.600 0.027 0.000 1.014 116 S CA 0.526 58.742 58.200 0.027 0.000 0.957 116 S CB -0.278 62.935 63.200 0.021 0.000 0.784 116 S HN 0.397 nan 8.310 nan 0.000 0.499 117 R N 0.803 121.317 120.500 0.022 0.000 2.127 117 R HA 0.364 4.700 4.340 -0.007 0.000 0.217 117 R C -0.108 176.206 176.300 0.024 0.000 1.074 117 R CA 0.247 56.358 56.100 0.019 0.000 0.991 117 R CB -0.258 30.053 30.300 0.017 0.000 0.895 117 R HN 0.352 nan 8.270 nan 0.000 0.450 118 V N 0.426 120.360 119.914 0.034 0.000 2.419 118 V HA 0.761 4.877 4.120 -0.007 0.000 0.287 118 V C -0.824 175.307 176.094 0.061 0.000 1.017 118 V CA -0.732 61.596 62.300 0.046 0.000 0.844 118 V CB 1.275 33.122 31.823 0.040 0.000 1.011 118 V HN 0.234 nan 8.190 nan 0.000 0.429 119 A N 3.627 126.500 122.820 0.088 0.000 2.566 119 A HA 0.977 5.293 4.320 -0.007 0.000 0.292 119 A C -0.267 177.412 177.584 0.158 0.000 1.112 119 A CA -0.357 51.745 52.037 0.109 0.000 0.707 119 A CB 2.187 21.253 19.000 0.109 0.000 1.302 119 A HN 0.967 nan 8.150 nan 0.000 0.409 120 S N 0.026 115.806 115.700 0.133 0.000 2.593 120 S HA 0.729 5.195 4.470 -0.007 0.000 0.297 120 S C -0.488 174.170 174.600 0.097 0.000 1.112 120 S CA -0.450 57.828 58.200 0.131 0.000 1.043 120 S CB 1.227 64.485 63.200 0.097 0.000 1.054 120 S HN 1.302 nan 8.310 nan 0.000 0.516 121 I N 1.983 122.580 120.570 0.044 0.000 2.392 121 I HA 0.477 4.643 4.170 -0.007 0.000 0.295 121 I C 0.101 176.178 176.117 -0.065 0.000 0.985 121 I CA 0.004 61.232 61.300 -0.119 0.000 1.221 121 I CB 1.657 39.395 38.000 -0.436 0.000 1.366 121 I HN 0.823 nan 8.210 nan 0.000 0.467 122 S N 6.542 122.201 115.700 -0.068 0.000 2.593 122 S HA 0.454 4.920 4.470 -0.007 0.000 0.269 122 S C -0.122 174.455 174.600 -0.039 0.000 1.334 122 S CA -0.541 57.637 58.200 -0.037 0.000 1.015 122 S CB 0.423 63.602 63.200 -0.035 0.000 0.912 122 S HN 0.488 nan 8.310 nan 0.000 0.541 123 L N 3.276 124.491 121.223 -0.013 0.000 2.375 123 L HA 0.401 4.737 4.340 -0.007 0.000 0.271 123 L C -1.973 174.897 176.870 -0.000 0.000 1.107 123 L CA -2.079 52.764 54.840 0.006 0.000 0.806 123 L CB 0.397 42.469 42.059 0.021 0.000 1.146 123 L HN 0.386 nan 8.230 nan 0.000 0.447 124 P HA 0.167 nan 4.420 nan 0.000 0.274 124 P C -0.582 176.721 177.300 0.004 0.000 1.246 124 P CA -0.376 62.723 63.100 -0.003 0.000 0.795 124 P CB 0.778 32.477 31.700 -0.001 0.000 1.006 128 c N 2.383 120.964 118.600 -0.031 0.000 2.689 128 c HA 0.743 5.309 4.570 -0.007 0.000 0.409 128 c C 1.617 175.655 174.090 -0.087 0.000 1.293 128 c CA 0.383 56.679 56.329 -0.055 0.000 2.136 128 c CB -0.408 42.077 42.510 -0.041 0.000 2.719 128 c HN 1.138 nan 8.230 nan 0.000 0.644 129 A N 2.797 125.530 122.820 -0.145 0.000 2.304 129 A HA 0.594 4.910 4.320 -0.007 0.000 0.271 129 A C 0.500 177.990 177.584 -0.156 0.000 1.091 129 A CA -0.124 51.816 52.037 -0.162 0.000 0.812 129 A CB 0.224 19.079 19.000 -0.242 0.000 1.056 129 A HN 1.069 nan 8.150 nan 0.000 0.489 133 G N 0.490 109.250 108.800 -0.066 0.000 2.241 133 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.244 133 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.244 133 G C 0.551 175.412 174.900 -0.066 0.000 0.998 133 G CA 0.644 45.708 45.100 -0.059 0.000 0.621 133 G HN 1.723 nan 8.290 nan 0.000 0.519 134 T N 1.827 116.329 114.554 -0.086 0.000 2.916 134 T HA 0.453 4.799 4.350 -0.007 0.000 0.303 134 T C 0.300 174.949 174.700 -0.085 0.000 1.025 134 T CA 0.457 62.505 62.100 -0.087 0.000 1.142 134 T CB 1.456 70.252 68.868 -0.121 0.000 0.947 134 T HN 0.335 nan 8.240 nan 0.000 0.544 135 Q N 1.291 121.057 119.800 -0.058 0.000 2.261 135 Q HA 0.499 4.835 4.340 -0.007 0.000 0.252 135 Q C -0.858 175.119 176.000 -0.038 0.000 0.915 135 Q CA -0.213 55.567 55.803 -0.038 0.000 0.915 135 Q CB 0.668 29.400 28.738 -0.010 0.000 1.204 135 Q HN 0.819 nan 8.270 nan 0.000 0.421 136 c N 1.961 120.543 118.600 -0.031 0.000 3.080 136 c HA 0.691 5.257 4.570 -0.007 0.000 0.307 136 c C -1.176 172.919 174.090 0.009 0.000 1.311 136 c CA -1.023 55.288 56.329 -0.030 0.000 1.533 136 c CB 1.420 43.888 42.510 -0.071 0.000 1.970 136 c HN 0.815 nan 8.230 nan 0.000 0.467 137 L N 2.312 123.549 121.223 0.025 0.000 2.325 137 L HA 0.748 5.084 4.340 -0.007 0.000 0.281 137 L C -0.829 176.063 176.870 0.036 0.000 1.004 137 L CA 0.004 54.877 54.840 0.056 0.000 0.823 137 L CB 0.452 42.568 42.059 0.095 0.000 1.236 137 L HN 0.587 nan 8.230 nan 0.000 0.415 138 I N 3.869 124.446 120.570 0.012 0.000 2.562 138 I HA 0.716 4.882 4.170 -0.007 0.000 0.301 138 I C -0.296 175.800 176.117 -0.035 0.000 1.003 138 I CA -0.493 60.809 61.300 0.004 0.000 1.127 138 I CB 2.004 40.006 38.000 0.003 0.000 1.304 138 I HN 0.758 nan 8.210 nan 0.000 0.446 139 S N 2.481 118.154 115.700 -0.045 0.000 2.547 139 S HA 0.950 5.416 4.470 -0.007 0.000 0.270 139 S C -0.638 173.857 174.600 -0.175 0.000 1.150 139 S CA -0.718 57.379 58.200 -0.172 0.000 0.850 139 S CB 2.258 65.317 63.200 -0.236 0.000 1.118 139 S HN 1.167 nan 8.310 nan 0.000 0.461 140 G N -0.136 108.476 108.800 -0.314 0.000 2.349 140 G HA2 0.464 4.420 3.960 -0.007 0.000 0.294 140 G HA3 0.464 4.420 3.960 -0.007 0.000 0.294 140 G C -1.675 172.999 174.900 -0.377 0.000 1.380 140 G CA -0.728 44.227 45.100 -0.243 0.000 0.811 140 G HN 0.631 nan 8.290 nan 0.000 0.519 141 W N 1.333 122.568 121.300 -0.108 0.000 2.862 141 W HA 0.419 5.077 4.660 -0.003 0.000 0.426 141 W C 0.896 177.433 176.519 0.029 0.000 0.950 141 W CA -0.233 57.009 57.345 -0.171 0.000 2.150 141 W CB 0.986 30.106 29.460 -0.567 0.000 1.161 141 W HN 0.797 nan 8.180 nan 0.000 0.696 142 G N 1.074 110.041 108.800 0.278 0.000 0.000 142 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.000 142 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.000 142 G C 0.004 175.036 174.900 0.219 0.000 0.000 142 G CA -0.431 44.888 45.100 0.365 0.000 0.000 142 G HN -0.024 nan 8.290 nan 0.000 0.000 143 N N -0.783 117.961 118.700 0.072 0.000 2.356 143 N HA -0.007 4.729 4.740 -0.007 0.000 0.252 143 N C 1.469 176.904 175.510 -0.124 0.000 1.241 143 N CA 0.773 53.633 53.050 -0.316 0.000 0.861 143 N CB 0.916 39.202 38.487 -0.337 0.000 1.075 143 N HN 0.458 nan 8.380 nan 0.000 0.461 144 T N -0.761 113.702 114.554 -0.152 0.000 3.069 144 T HA 0.231 4.577 4.350 -0.007 0.000 0.252 144 T C 0.117 174.774 174.700 -0.073 0.000 1.053 144 T CA 0.010 62.062 62.100 -0.079 0.000 0.964 144 T CB 0.114 68.946 68.868 -0.059 0.000 1.005 144 T HN 0.194 nan 8.240 nan 0.000 0.532 145 K N 0.983 121.324 120.400 -0.098 0.000 2.221 145 K HA 0.561 4.877 4.320 -0.007 0.000 0.258 145 K C 0.604 177.181 176.600 -0.038 0.000 0.944 145 K CA -0.578 55.672 56.287 -0.063 0.000 0.823 145 K CB 1.999 34.455 32.500 -0.073 0.000 1.113 145 K HN -0.069 nan 8.250 nan 0.000 0.431 146 S N 0.534 116.223 115.700 -0.018 0.000 2.406 146 S HA -0.059 4.407 4.470 -0.007 0.000 0.228 146 S C 0.739 175.340 174.600 0.001 0.000 1.020 146 S CA 0.788 58.988 58.200 0.000 0.000 0.965 146 S CB 0.181 63.384 63.200 0.004 0.000 0.798 146 S HN 0.628 nan 8.310 nan 0.000 0.488 147 S N -0.211 115.485 115.700 -0.007 0.000 2.647 147 S HA 0.610 5.076 4.470 -0.007 0.000 0.300 147 S C -0.188 174.405 174.600 -0.012 0.000 1.129 147 S CA 0.166 58.364 58.200 -0.003 0.000 1.029 147 S CB 0.726 63.927 63.200 0.001 0.000 1.007 147 S HN 0.767 nan 8.310 nan 0.000 0.484 148 G N 2.289 111.084 108.800 -0.009 0.000 2.631 148 G HA2 0.127 4.083 3.960 -0.007 0.000 0.504 148 G HA3 0.127 4.083 3.960 -0.007 0.000 0.504 148 G C -0.329 174.545 174.900 -0.044 0.000 1.306 148 G CA -0.222 44.869 45.100 -0.014 0.000 0.897 148 G HN 1.747 nan 8.290 nan 0.000 0.520 149 T N -1.931 112.589 114.554 -0.056 0.000 2.928 149 T HA 0.707 5.053 4.350 -0.007 0.000 0.296 149 T C -0.643 173.941 174.700 -0.193 0.000 1.000 149 T CA 0.732 62.739 62.100 -0.155 0.000 0.989 149 T CB 1.584 70.424 68.868 -0.045 0.000 1.005 149 T HN 2.038 nan 8.240 nan 0.000 0.442 150 S N 4.153 119.650 115.700 -0.338 0.000 2.775 150 S HA 0.556 5.022 4.470 -0.007 0.000 0.277 150 S C -1.650 172.743 174.600 -0.344 0.000 1.156 150 S CA -0.564 57.505 58.200 -0.218 0.000 1.081 150 S CB 0.260 63.397 63.200 -0.105 0.000 1.054 150 S HN 0.645 nan 8.310 nan 0.000 0.482 151 Y N 4.760 125.094 120.300 0.057 0.000 2.313 151 Y HA 0.487 5.033 4.550 -0.007 0.000 0.332 151 Y C -1.551 174.391 175.900 0.070 0.000 1.071 151 Y CA -1.626 56.519 58.100 0.075 0.000 1.169 151 Y CB 0.680 39.191 38.460 0.086 0.000 1.192 151 Y HN 0.502 nan 8.280 nan 0.000 0.487 152 P HA 0.227 nan 4.420 nan 0.000 0.281 152 P C -0.306 177.119 177.300 0.209 0.000 1.264 152 P CA -0.384 62.810 63.100 0.157 0.000 0.824 152 P CB 1.714 33.474 31.700 0.099 0.000 1.092 153 D N -0.703 119.793 120.400 0.160 0.000 2.183 153 D HA -0.004 4.632 4.640 -0.007 0.000 0.205 153 D C 0.793 177.252 176.300 0.265 0.000 0.962 153 D CA 0.975 55.069 54.000 0.157 0.000 0.849 153 D CB 0.170 41.030 40.800 0.100 0.000 0.978 153 D HN 0.268 nan 8.370 nan 0.000 0.488 154 V N -0.327 119.722 119.914 0.224 0.000 2.973 154 V HA 0.432 4.548 4.120 -0.007 0.000 0.314 154 V C 0.041 176.141 176.094 0.010 0.000 1.066 154 V CA -1.196 61.225 62.300 0.201 0.000 1.021 154 V CB 1.749 33.624 31.823 0.087 0.000 1.076 154 V HN -0.101 nan 8.190 nan 0.000 0.462 155 L N 3.116 124.207 121.223 -0.220 0.000 2.426 155 L HA 0.493 4.829 4.340 -0.007 0.000 0.271 155 L C 0.098 176.678 176.870 -0.485 0.000 1.169 155 L CA 0.546 54.893 54.840 -0.821 0.000 0.836 155 L CB 0.171 41.747 42.059 -0.805 0.000 1.112 155 L HN 0.783 nan 8.230 nan 0.000 0.465 156 K N 3.569 123.659 120.400 -0.517 0.000 2.281 156 K HA 0.563 4.879 4.320 -0.007 0.000 0.242 156 K C -1.206 175.121 176.600 -0.456 0.000 0.971 156 K CA -0.429 55.621 56.287 -0.395 0.000 0.834 156 K CB 1.753 34.092 32.500 -0.268 0.000 1.181 156 K HN 0.630 nan 8.250 nan 0.000 0.435 157 c N 1.336 119.560 118.600 -0.626 0.000 2.707 157 c HA 0.714 5.280 4.570 -0.007 0.000 0.313 157 c C -0.986 172.772 174.090 -0.553 0.000 1.209 157 c CA -0.791 55.148 56.329 -0.649 0.000 1.635 157 c CB 1.422 43.421 42.510 -0.851 0.000 2.206 157 c HN 0.759 nan 8.230 nan 0.000 0.485 158 L N 2.275 123.388 121.223 -0.183 0.000 2.493 158 L HA 0.561 4.897 4.340 -0.007 0.000 0.265 158 L C -1.080 175.874 176.870 0.140 0.000 0.954 158 L CA -0.221 54.638 54.840 0.032 0.000 0.844 158 L CB 1.284 43.371 42.059 0.046 0.000 1.302 158 L HN 0.613 nan 8.230 nan 0.000 0.405 159 K N 3.824 124.364 120.400 0.234 0.000 2.227 159 K HA 0.838 5.154 4.320 -0.007 0.000 0.280 159 K C -0.850 175.885 176.600 0.225 0.000 1.041 159 K CA 0.099 56.501 56.287 0.192 0.000 0.905 159 K CB 1.506 34.110 32.500 0.174 0.000 1.068 159 K HN 0.707 nan 8.250 nan 0.000 0.470 160 A N 4.660 127.545 122.820 0.109 0.000 2.459 160 A HA 0.570 4.886 4.320 -0.007 0.000 0.296 160 A C -2.801 174.716 177.584 -0.113 0.000 1.039 160 A CA -1.632 50.397 52.037 -0.013 0.000 0.698 160 A CB 1.134 20.143 19.000 0.016 0.000 1.261 160 A HN 0.421 nan 8.150 nan 0.000 0.405 161 P HA 0.490 nan 4.420 nan 0.000 0.278 161 P C -0.522 176.707 177.300 -0.118 0.000 1.258 161 P CA -0.349 62.666 63.100 -0.141 0.000 0.811 161 P CB 0.737 32.346 31.700 -0.152 0.000 1.063 162 I N 1.475 121.989 120.570 -0.094 0.000 2.416 162 I HA 0.149 4.315 4.170 -0.007 0.000 0.288 162 I C 0.896 176.998 176.117 -0.026 0.000 1.051 162 I CA -0.421 60.849 61.300 -0.049 0.000 1.375 162 I CB 0.159 38.035 38.000 -0.207 0.000 1.407 162 I HN 0.091 nan 8.210 nan 0.000 0.516 163 L N 4.830 126.078 121.223 0.041 0.000 2.479 163 L HA 0.305 4.641 4.340 -0.007 0.000 0.249 163 L C 0.845 177.737 176.870 0.036 0.000 1.178 163 L CA -0.537 54.317 54.840 0.024 0.000 0.811 163 L CB 0.862 42.945 42.059 0.039 0.000 1.187 163 L HN 0.660 nan 8.230 nan 0.000 0.480 164 S N -1.602 114.113 115.700 0.025 0.000 2.592 164 S HA 0.064 4.530 4.470 -0.007 0.000 0.271 164 S C 0.504 175.135 174.600 0.051 0.000 1.326 164 S CA -0.733 57.483 58.200 0.027 0.000 1.024 164 S CB 1.156 64.365 63.200 0.015 0.000 0.921 164 S HN 0.562 nan 8.310 nan 0.000 0.527 165 D N 1.398 121.830 120.400 0.052 0.000 2.178 165 D HA -0.103 4.533 4.640 -0.007 0.000 0.202 165 D C 2.230 178.566 176.300 0.060 0.000 0.974 165 D CA 1.671 55.712 54.000 0.069 0.000 0.841 165 D CB -0.291 40.553 40.800 0.074 0.000 0.953 165 D HN 0.753 nan 8.370 nan 0.000 0.478 166 S N 0.318 116.043 115.700 0.042 0.000 2.356 166 S HA -0.121 4.345 4.470 -0.007 0.000 0.223 166 S C 2.219 176.840 174.600 0.035 0.000 1.032 166 S CA 1.239 59.460 58.200 0.035 0.000 1.005 166 S CB -0.343 62.871 63.200 0.024 0.000 0.867 166 S HN 0.021 nan 8.310 nan 0.000 0.449 167 S N 0.873 116.592 115.700 0.032 0.000 2.368 167 S HA -0.135 4.331 4.470 -0.007 0.000 0.225 167 S C 2.191 176.816 174.600 0.042 0.000 1.030 167 S CA 1.047 59.262 58.200 0.026 0.000 0.999 167 S CB -1.118 62.094 63.200 0.019 0.000 0.844 167 S HN 0.757 nan 8.310 nan 0.000 0.459 168 c N 2.359 121.003 118.600 0.074 0.000 2.413 168 c HA -0.098 4.468 4.570 -0.007 0.000 0.276 168 c C 2.505 176.683 174.090 0.147 0.000 1.236 168 c CA 1.088 57.491 56.329 0.124 0.000 1.735 168 c CB -1.129 41.460 42.510 0.131 0.000 2.031 168 c HN 0.553 nan 8.230 nan 0.000 0.474 169 K N 0.985 121.453 120.400 0.113 0.000 2.097 169 K HA -0.102 4.214 4.320 -0.007 0.000 0.205 169 K C 2.209 178.853 176.600 0.074 0.000 1.050 169 K CA 1.778 58.133 56.287 0.113 0.000 0.938 169 K CB -0.323 32.229 32.500 0.086 0.000 0.718 169 K HN 0.714 nan 8.250 nan 0.000 0.442 170 S N 0.907 116.628 115.700 0.037 0.000 2.447 170 S HA -0.030 4.436 4.470 -0.007 0.000 0.233 170 S C 2.225 176.797 174.600 -0.047 0.000 1.006 170 S CA 0.740 58.941 58.200 0.002 0.000 0.957 170 S CB -0.110 63.090 63.200 0.000 0.000 0.773 170 S HN 0.274 nan 8.310 nan 0.000 0.507 171 A N 0.392 123.152 122.820 -0.099 0.000 1.930 171 A HA 0.169 4.485 4.320 -0.007 0.000 0.217 171 A C 0.588 177.843 177.584 -0.547 0.000 1.175 171 A CA 0.716 52.556 52.037 -0.329 0.000 0.627 171 A CB -0.484 18.279 19.000 -0.395 0.000 0.815 171 A HN 0.664 nan 8.150 nan 0.000 0.443 172 Y N -0.261 120.077 120.300 0.064 0.000 2.490 172 Y HA 0.304 4.849 4.550 -0.007 0.000 0.346 172 Y C -2.683 173.278 175.900 0.101 0.000 1.023 172 Y CA -3.345 54.824 58.100 0.115 0.000 1.142 172 Y CB 0.440 39.025 38.460 0.207 0.000 1.126 172 Y HN 0.125 nan 8.280 nan 0.000 0.647 173 P HA 0.111 nan 4.420 nan 0.000 0.268 173 P C 1.106 178.474 177.300 0.113 0.000 1.204 173 P CA 1.271 64.435 63.100 0.106 0.000 0.768 173 P CB 1.238 32.973 31.700 0.057 0.000 0.842 174 G N 3.011 111.867 108.800 0.093 0.000 2.189 174 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.267 174 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.267 174 G C 0.755 175.696 174.900 0.069 0.000 0.975 174 G CA 0.508 45.646 45.100 0.065 0.000 0.644 174 G HN 0.578 nan 8.290 nan 0.000 0.537 175 Q N -0.804 119.074 119.800 0.129 0.000 2.317 175 Q HA 0.370 4.706 4.340 -0.007 0.000 0.220 175 Q C 0.760 176.875 176.000 0.191 0.000 0.873 175 Q CA 0.000 55.876 55.803 0.122 0.000 0.936 175 Q CB 0.948 29.794 28.738 0.181 0.000 1.105 175 Q HN 0.503 nan 8.270 nan 0.000 0.520 176 I N 2.526 123.219 120.570 0.206 0.000 2.325 176 I HA 0.143 4.309 4.170 -0.007 0.000 0.291 176 I C 0.802 176.994 176.117 0.126 0.000 1.019 176 I CA 0.089 61.506 61.300 0.195 0.000 1.302 176 I CB 0.729 38.838 38.000 0.182 0.000 1.401 176 I HN 0.082 nan 8.210 nan 0.000 0.485 177 T N 1.593 116.217 114.554 0.116 0.000 2.910 177 T HA 0.267 4.613 4.350 -0.007 0.000 0.279 177 T C 1.136 175.885 174.700 0.083 0.000 0.989 177 T CA -0.297 61.849 62.100 0.076 0.000 0.968 177 T CB 1.242 70.142 68.868 0.053 0.000 1.135 177 T HN 0.555 nan 8.240 nan 0.000 0.562 178 S N 0.011 115.744 115.700 0.056 0.000 2.603 178 S HA 0.020 4.486 4.470 -0.007 0.000 0.229 178 S C 0.908 175.552 174.600 0.073 0.000 0.972 178 S CA -0.110 58.123 58.200 0.056 0.000 0.935 178 S CB -0.583 62.631 63.200 0.023 0.000 0.769 178 S HN 0.680 nan 8.310 nan 0.000 0.536 179 N N 0.790 119.546 118.700 0.093 0.000 2.235 179 N HA 0.398 5.134 4.740 -0.007 0.000 0.209 179 N C -0.482 175.153 175.510 0.209 0.000 1.122 179 N CA 0.215 53.358 53.050 0.154 0.000 0.845 179 N CB 0.287 38.883 38.487 0.181 0.000 1.004 179 N HN 0.505 nan 8.380 nan 0.000 0.499 180 M N 0.250 119.950 119.600 0.166 0.000 2.518 180 M HA 0.458 4.934 4.480 -0.007 0.000 0.300 180 M C -1.265 175.115 176.300 0.133 0.000 1.175 180 M CA -1.009 54.343 55.300 0.088 0.000 0.890 180 M CB 2.504 35.160 32.600 0.093 0.000 1.710 180 M HN -0.056 nan 8.290 nan 0.000 0.453 181 F N -0.897 119.101 119.950 0.080 0.000 2.664 181 F HA 0.869 5.393 4.527 -0.006 0.000 0.317 181 F C -1.415 174.428 175.800 0.072 0.000 1.108 181 F CA -1.356 56.686 58.000 0.071 0.000 0.957 181 F CB 0.830 39.871 39.000 0.068 0.000 1.365 181 F HN 0.467 nan 8.300 nan 0.000 0.475 182 c N 1.791 120.547 118.600 0.260 0.000 2.391 182 c HA 0.940 5.506 4.570 -0.007 0.000 0.339 182 c C -0.134 174.172 174.090 0.360 0.000 1.205 182 c CA -0.149 56.281 56.329 0.167 0.000 1.937 182 c CB 0.643 43.228 42.510 0.124 0.000 2.341 182 c HN 1.055 nan 8.230 nan 0.000 0.516 183 A N 2.461 125.484 122.820 0.338 0.000 2.530 183 A HA 0.632 4.948 4.320 -0.007 0.000 0.279 183 A C -1.492 176.177 177.584 0.141 0.000 1.109 183 A CA -0.364 51.798 52.037 0.209 0.000 0.763 183 A CB 0.279 19.339 19.000 0.101 0.000 1.257 183 A HN 0.780 nan 8.150 nan 0.000 0.424 184 Y N 2.825 123.164 120.300 0.065 0.000 2.365 184 Y HA 0.290 4.834 4.550 -0.010 0.000 0.340 184 Y C 1.359 177.281 175.900 0.036 0.000 1.016 184 Y CA -0.349 57.778 58.100 0.045 0.000 1.196 184 Y CB 1.066 39.550 38.460 0.039 0.000 1.167 184 Y HN 0.645 nan 8.280 nan 0.000 0.509 185 L N 2.301 123.600 121.223 0.127 0.000 2.275 185 L HA -0.131 4.205 4.340 -0.007 0.000 0.215 185 L C 2.105 179.024 176.870 0.081 0.000 1.119 185 L CA 0.841 55.726 54.840 0.076 0.000 0.790 185 L CB -0.184 41.898 42.059 0.039 0.000 0.919 185 L HN 0.713 nan 8.230 nan 0.000 0.443 186 E N 1.416 121.686 120.200 0.116 0.000 2.511 186 E HA -0.006 4.340 4.350 -0.007 0.000 0.196 186 E C 0.801 177.442 176.600 0.069 0.000 1.066 186 E CA 0.697 57.146 56.400 0.081 0.000 0.871 186 E CB -0.304 29.441 29.700 0.074 0.000 0.863 186 E HN 0.291 nan 8.360 nan 0.000 0.520 187 G N 1.913 110.768 108.800 0.093 0.000 3.413 187 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.556 187 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.556 187 G C -0.686 174.238 174.900 0.040 0.000 0.870 187 G CA 0.228 45.369 45.100 0.069 0.000 0.729 187 G HN 0.289 nan 8.290 nan 0.000 0.428 188 K N 0.464 120.865 120.400 0.000 0.000 7.076 188 K HA -0.000 4.316 4.320 -0.007 0.000 0.747 188 K C -0.392 176.303 176.600 0.158 0.000 2.505 188 K CA 1.402 57.700 56.287 0.019 0.000 1.814 188 K CB -0.246 32.143 32.500 -0.185 0.000 2.142 188 K HN 1.118 nan 8.250 nan 0.000 0.274 189 D N -0.113 120.363 120.400 0.126 0.000 2.769 189 D HA 0.307 4.943 4.640 -0.007 0.000 0.309 189 D C -1.183 175.191 176.300 0.123 0.000 1.315 189 D CA 0.197 54.289 54.000 0.153 0.000 0.780 189 D CB 1.183 42.057 40.800 0.124 0.000 1.312 189 D HN 0.322 nan 8.370 nan 0.000 0.437 190 S N -0.505 115.285 115.700 0.150 0.000 2.672 190 S HA 0.770 5.236 4.470 -0.007 0.000 0.276 190 S C -0.032 174.626 174.600 0.096 0.000 1.207 190 S CA -0.487 57.792 58.200 0.131 0.000 1.002 190 S CB 1.429 64.745 63.200 0.194 0.000 0.998 190 S HN 0.703 nan 8.310 nan 0.000 0.542 191 c N 0.588 119.250 118.600 0.103 0.000 3.336 191 c HA 0.502 5.068 4.570 -0.007 0.000 0.339 191 c C -1.286 172.895 174.090 0.152 0.000 1.468 191 c CA -0.663 55.725 56.329 0.099 0.000 1.287 191 c CB 0.883 43.431 42.510 0.063 0.000 1.682 191 c HN 1.076 nan 8.230 nan 0.000 0.451 192 Q N 1.338 121.238 119.800 0.167 0.000 2.618 192 Q HA 0.360 4.696 4.340 -0.007 0.000 0.344 192 Q C 1.046 177.242 176.000 0.328 0.000 1.073 192 Q CA 1.705 57.649 55.803 0.235 0.000 1.105 192 Q CB -0.166 28.723 28.738 0.251 0.000 1.028 192 Q HN 1.534 nan 8.270 nan 0.000 0.397 193 G N 2.301 111.292 108.800 0.319 0.000 2.307 193 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.210 193 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.210 193 G C 0.506 175.642 174.900 0.394 0.000 1.005 193 G CA 0.082 45.419 45.100 0.396 0.000 0.634 193 G HN 0.606 nan 8.290 nan 0.000 0.496 194 D N 1.272 121.846 120.400 0.290 0.000 2.289 194 D HA 0.199 4.835 4.640 -0.007 0.000 0.207 194 D C 1.539 177.953 176.300 0.191 0.000 0.966 194 D CA 0.841 54.982 54.000 0.234 0.000 0.868 194 D CB 0.024 40.929 40.800 0.176 0.000 0.943 194 D HN 0.371 nan 8.370 nan 0.000 0.514 195 S N -0.752 115.054 115.700 0.177 0.000 2.550 195 S HA 0.249 4.715 4.470 -0.007 0.000 0.285 195 S C 1.609 176.223 174.600 0.023 0.000 1.326 195 S CA 0.917 59.187 58.200 0.117 0.000 1.037 195 S CB 0.818 64.079 63.200 0.101 0.000 0.838 195 S HN 0.478 nan 8.310 nan 0.000 0.519 196 G N 1.502 110.302 108.800 -0.001 0.000 2.267 196 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.257 196 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.257 196 G C 0.448 175.391 174.900 0.072 0.000 0.998 196 G CA 0.137 45.231 45.100 -0.009 0.000 0.620 196 G HN 1.161 nan 8.290 nan 0.000 0.529 197 G N 1.031 109.900 108.800 0.115 0.000 2.606 197 G HA2 0.575 4.531 3.960 -0.007 0.000 0.252 197 G HA3 0.575 4.531 3.960 -0.007 0.000 0.252 197 G C -1.787 173.208 174.900 0.158 0.000 1.206 197 G CA -0.199 44.987 45.100 0.143 0.000 0.861 197 G HN 0.349 nan 8.290 nan 0.000 0.561 198 P HA 0.304 nan 4.420 nan 0.000 0.276 198 P C -0.678 176.700 177.300 0.129 0.000 1.244 198 P CA -0.424 62.782 63.100 0.176 0.000 0.801 198 P CB 1.560 33.443 31.700 0.306 0.000 1.006 199 V N 2.646 122.612 119.914 0.087 0.000 2.409 199 V HA 0.252 4.368 4.120 -0.007 0.000 0.290 199 V C 0.077 176.177 176.094 0.011 0.000 1.017 199 V CA -0.612 61.698 62.300 0.016 0.000 0.841 199 V CB 1.833 33.631 31.823 -0.041 0.000 1.003 199 V HN 0.244 nan 8.190 nan 0.000 0.426 200 V N 3.959 123.870 119.914 -0.005 0.000 2.495 200 V HA 0.534 4.650 4.120 -0.007 0.000 0.298 200 V C -0.383 175.681 176.094 -0.049 0.000 1.031 200 V CA -0.313 61.951 62.300 -0.060 0.000 0.871 200 V CB 1.925 33.677 31.823 -0.119 0.000 0.988 200 V HN 0.980 nan 8.190 nan 0.000 0.432 201 c N 2.747 121.307 118.600 -0.068 0.000 2.432 201 c HA 0.507 5.073 4.570 -0.007 0.000 0.334 201 c C 0.658 174.712 174.090 -0.060 0.000 1.155 201 c CA -0.882 55.407 56.329 -0.066 0.000 1.335 201 c CB 0.428 42.877 42.510 -0.102 0.000 1.964 201 c HN 1.042 nan 8.230 nan 0.000 0.444 202 S N 1.323 116.998 115.700 -0.042 0.000 3.706 202 S HA -0.108 4.358 4.470 -0.007 0.000 0.363 202 S C 1.238 175.815 174.600 -0.039 0.000 0.999 202 S CA 1.486 59.666 58.200 -0.034 0.000 1.143 202 S CB -1.550 61.627 63.200 -0.037 0.000 0.902 202 S HN 2.483 nan 8.310 nan 0.000 0.476 203 G N -0.880 107.893 108.800 -0.044 0.000 2.189 203 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.267 203 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.267 203 G C 0.073 174.918 174.900 -0.093 0.000 0.975 203 G CA 1.002 46.066 45.100 -0.061 0.000 0.644 203 G HN 0.648 nan 8.290 nan 0.000 0.537 210 Q N 2.317 122.131 119.800 0.024 0.000 2.339 210 Q HA 0.470 4.806 4.340 -0.007 0.000 0.205 210 Q C 0.644 176.798 176.000 0.258 0.000 0.925 210 Q CA 0.950 56.787 55.803 0.057 0.000 0.898 210 Q CB 1.298 29.976 28.738 -0.099 0.000 1.013 210 Q HN 0.782 nan 8.270 nan 0.000 0.504 211 G N -0.073 108.895 108.800 0.281 0.000 2.694 211 G HA2 0.674 4.630 3.960 -0.007 0.000 0.290 211 G HA3 0.674 4.630 3.960 -0.007 0.000 0.290 211 G C -1.296 173.742 174.900 0.230 0.000 1.386 211 G CA -0.609 44.724 45.100 0.388 0.000 0.872 211 G HN 0.015 nan 8.290 nan 0.000 0.475 212 I N 0.372 121.073 120.570 0.220 0.000 2.509 212 I HA 0.304 4.470 4.170 -0.007 0.000 0.293 212 I C 0.027 176.300 176.117 0.259 0.000 1.020 212 I CA -1.121 60.291 61.300 0.186 0.000 1.088 212 I CB 2.379 40.445 38.000 0.110 0.000 1.267 212 I HN 0.131 nan 8.210 nan 0.000 0.430 213 V N 4.587 124.660 119.914 0.264 0.000 2.599 213 V HA 0.032 4.148 4.120 -0.007 0.000 0.300 213 V C 0.695 176.849 176.094 0.100 0.000 1.034 213 V CA 0.736 63.159 62.300 0.205 0.000 1.115 213 V CB 0.979 32.933 31.823 0.219 0.000 0.934 213 V HN 0.983 nan 8.190 nan 0.000 0.485 214 S N 4.359 120.009 115.700 -0.083 0.000 3.627 214 S HA 0.387 4.853 4.470 -0.007 0.000 0.190 214 S C -0.196 174.487 174.600 0.138 0.000 0.880 214 S CA -0.007 58.272 58.200 0.130 0.000 0.894 214 S CB 0.551 63.807 63.200 0.093 0.000 1.095 214 S HN 0.870 nan 8.310 nan 0.000 0.655 215 W N 0.166 121.300 121.300 -0.276 0.000 2.940 215 W HA 0.678 5.335 4.660 -0.004 0.000 0.394 215 W C -0.162 176.174 176.519 -0.305 0.000 1.155 215 W CA -0.392 56.795 57.345 -0.263 0.000 1.165 215 W CB 0.299 29.592 29.460 -0.279 0.000 1.492 215 W HN 0.647 nan 8.180 nan 0.000 0.593 216 G N 0.162 108.946 108.800 -0.026 0.000 2.450 216 G HA2 0.429 4.385 3.960 -0.007 0.000 0.273 216 G HA3 0.429 4.385 3.960 -0.007 0.000 0.273 216 G C -1.862 173.157 174.900 0.199 0.000 1.221 216 G CA -0.028 44.980 45.100 -0.153 0.000 0.900 216 G HN 0.678 nan 8.290 nan 0.000 0.483 220 c N 1.012 119.646 118.600 0.058 0.000 2.975 220 c HA 0.793 5.359 4.570 -0.007 0.000 0.234 220 c C -0.448 173.674 174.090 0.053 0.000 1.666 220 c CA -0.643 55.719 56.329 0.055 0.000 1.534 220 c CB -1.144 41.393 42.510 0.045 0.000 2.642 220 c HN 0.572 nan 8.230 nan 0.000 0.516 221 Q N 0.523 120.357 119.800 0.057 0.000 2.898 221 Q HA 0.120 4.456 4.340 -0.007 0.000 0.228 221 Q C -1.080 174.946 176.000 0.043 0.000 1.012 221 Q CA -0.280 55.550 55.803 0.044 0.000 0.972 221 Q CB 0.712 29.476 28.738 0.044 0.000 2.038 221 Q HN 0.514 nan 8.270 nan 0.000 0.497 222 K N 1.492 121.911 120.400 0.031 0.000 2.489 222 K HA 0.032 4.348 4.320 -0.007 0.000 0.278 222 K C -0.068 176.535 176.600 0.004 0.000 1.000 222 K CA 0.840 57.142 56.287 0.025 0.000 1.012 222 K CB 0.066 32.576 32.500 0.017 0.000 0.903 222 K HN 0.712 nan 8.250 nan 0.000 0.485 223 N N 2.025 120.724 118.700 -0.002 0.000 2.661 223 N HA -0.199 4.537 4.740 -0.007 0.000 0.249 223 N C -1.034 174.413 175.510 -0.104 0.000 1.142 223 N CA 0.879 53.904 53.050 -0.043 0.000 0.727 223 N CB -0.391 38.063 38.487 -0.055 0.000 1.099 223 N HN 0.505 nan 8.380 nan 0.000 0.558 224 K N -0.472 119.901 120.400 -0.045 0.000 2.954 224 K HA 0.246 4.562 4.320 -0.007 0.000 0.171 224 K C -2.610 174.057 176.600 0.111 0.000 1.079 224 K CA -1.266 55.003 56.287 -0.029 0.000 0.908 224 K CB 1.303 33.828 32.500 0.041 0.000 1.142 224 K HN 0.105 nan 8.250 nan 0.000 0.613 225 P HA -0.032 nan 4.420 nan 0.000 0.270 225 P C 0.556 177.900 177.300 0.074 0.000 1.227 225 P CA 0.059 63.231 63.100 0.120 0.000 0.788 225 P CB 0.643 32.409 31.700 0.109 0.000 0.926 226 G N -0.039 108.765 108.800 0.008 0.000 2.503 226 G HA2 0.445 4.401 3.960 -0.007 0.000 0.257 226 G HA3 0.445 4.401 3.960 -0.007 0.000 0.257 226 G C -0.679 173.875 174.900 -0.576 0.000 1.214 226 G CA -0.448 44.476 45.100 -0.292 0.000 0.839 226 G HN 0.358 nan 8.290 nan 0.000 0.559 227 V N 1.142 120.381 119.914 -1.124 0.000 2.513 227 V HA 0.515 4.631 4.120 -0.007 0.000 0.299 227 V C -0.984 174.274 176.094 -1.393 0.000 1.035 227 V CA -0.703 60.835 62.300 -1.270 0.000 0.889 227 V CB 0.939 31.599 31.823 -1.939 0.000 0.988 227 V HN 0.637 nan 8.190 nan 0.000 0.440 228 Y N 0.411 120.276 120.300 -0.726 0.000 2.499 228 Y HA 0.521 5.069 4.550 -0.004 0.000 0.347 228 Y C 0.711 176.296 175.900 -0.526 0.000 0.987 228 Y CA -0.923 56.770 58.100 -0.679 0.000 1.044 228 Y CB 1.901 39.748 38.460 -1.023 0.000 1.245 228 Y HN 0.548 nan 8.280 nan 0.000 0.461 229 T N 2.206 116.714 114.554 -0.077 0.000 2.870 229 T HA 0.087 4.433 4.350 -0.007 0.000 0.300 229 T C -0.007 174.816 174.700 0.206 0.000 0.989 229 T CA -0.553 61.579 62.100 0.055 0.000 1.139 229 T CB 0.248 69.139 68.868 0.038 0.000 0.920 229 T HN 0.396 nan 8.240 nan 0.000 0.537 230 K N 3.820 124.429 120.400 0.347 0.000 2.150 230 K HA 0.238 4.554 4.320 -0.007 0.000 0.261 230 K C 1.058 177.927 176.600 0.449 0.000 1.127 230 K CA -0.321 56.265 56.287 0.499 0.000 0.989 230 K CB -0.198 32.554 32.500 0.421 0.000 1.475 230 K HN 0.392 nan 8.250 nan 0.000 0.391 231 V N 2.873 123.029 119.914 0.403 0.000 2.380 231 V HA -0.383 3.733 4.120 -0.007 0.000 0.251 231 V C 2.363 178.632 176.094 0.291 0.000 1.063 231 V CA 2.010 64.527 62.300 0.361 0.000 1.055 231 V CB -1.039 30.928 31.823 0.240 0.000 0.657 231 V HN 0.998 nan 8.190 nan 0.000 0.455 232 c N 0.490 119.200 118.600 0.183 0.000 2.401 232 c HA -0.136 4.430 4.570 -0.007 0.000 0.286 232 c C 2.263 176.396 174.090 0.071 0.000 1.332 232 c CA 0.854 57.243 56.329 0.101 0.000 1.795 232 c CB -1.736 40.800 42.510 0.045 0.000 1.922 232 c HN 0.586 nan 8.230 nan 0.000 0.520 233 N N -0.043 118.672 118.700 0.024 0.000 2.494 233 N HA 0.051 4.787 4.740 -0.007 0.000 0.182 233 N C 0.752 176.075 175.510 -0.311 0.000 1.076 233 N CA 0.949 53.874 53.050 -0.208 0.000 0.908 233 N CB -0.350 37.887 38.487 -0.417 0.000 0.967 233 N HN 0.773 nan 8.380 nan 0.000 0.449 234 Y N -1.163 119.217 120.300 0.132 0.000 2.481 234 Y HA 0.262 4.808 4.550 -0.007 0.000 0.247 234 Y C 1.822 177.871 175.900 0.248 0.000 1.151 234 Y CA -0.273 57.960 58.100 0.223 0.000 1.238 234 Y CB 0.230 38.834 38.460 0.239 0.000 1.179 234 Y HN -0.212 nan 8.280 nan 0.000 0.524 235 V N -0.685 119.378 119.914 0.249 0.000 2.255 235 V HA -0.313 3.803 4.120 -0.007 0.000 0.247 235 V C 2.206 178.375 176.094 0.125 0.000 1.051 235 V CA 2.485 64.880 62.300 0.159 0.000 1.018 235 V CB -0.689 31.190 31.823 0.094 0.000 0.641 235 V HN 0.362 nan 8.190 nan 0.000 0.445 236 S N -1.480 114.292 115.700 0.121 0.000 2.359 236 S HA -0.284 4.182 4.470 -0.007 0.000 0.224 236 S C 1.493 176.157 174.600 0.107 0.000 1.035 236 S CA 2.056 60.310 58.200 0.089 0.000 1.018 236 S CB -0.503 62.753 63.200 0.095 0.000 0.876 236 S HN 0.771 nan 8.310 nan 0.000 0.448 237 W N 2.188 123.524 121.300 0.059 0.000 2.333 237 W HA -0.110 4.545 4.660 -0.008 0.000 0.316 237 W C 1.731 178.259 176.519 0.015 0.000 1.215 237 W CA 1.122 58.510 57.345 0.071 0.000 1.278 237 W CB -0.681 28.906 29.460 0.211 0.000 1.154 237 W HN 0.211 nan 8.180 nan 0.000 0.486 238 I N 0.805 121.386 120.570 0.018 0.000 2.127 238 I HA -0.379 3.787 4.170 -0.007 0.000 0.241 238 I C 2.480 178.367 176.117 -0.383 0.000 1.075 238 I CA 1.957 63.102 61.300 -0.259 0.000 1.334 238 I CB -0.658 37.340 38.000 -0.004 0.000 1.040 238 I HN -0.040 nan 8.210 nan 0.000 0.405 239 K N 0.227 120.502 120.400 -0.207 0.000 2.057 239 K HA -0.205 4.111 4.320 -0.007 0.000 0.207 239 K C 2.188 178.638 176.600 -0.250 0.000 1.049 239 K CA 1.363 57.525 56.287 -0.208 0.000 0.931 239 K CB -0.131 32.306 32.500 -0.107 0.000 0.714 239 K HN 0.394 nan 8.250 nan 0.000 0.440 240 Q N -0.321 119.339 119.800 -0.233 0.000 2.079 240 Q HA -0.102 4.234 4.340 -0.007 0.000 0.200 240 Q C 1.948 177.762 176.000 -0.310 0.000 0.974 240 Q CA 1.690 57.364 55.803 -0.216 0.000 0.840 240 Q CB 0.031 28.691 28.738 -0.130 0.000 0.898 240 Q HN 0.287 nan 8.270 nan 0.000 0.430 241 T N 1.009 115.254 114.554 -0.516 0.000 2.857 241 T HA -0.007 4.339 4.350 -0.007 0.000 0.266 241 T C 1.840 176.212 174.700 -0.548 0.000 1.048 241 T CA 0.636 62.391 62.100 -0.575 0.000 1.139 241 T CB -0.012 68.240 68.868 -1.028 0.000 0.874 241 T HN 0.189 nan 8.240 nan 0.000 0.455 242 I N 1.411 121.559 120.570 -0.704 0.000 2.315 242 I HA -0.129 4.037 4.170 -0.007 0.000 0.248 242 I C 2.937 178.818 176.117 -0.393 0.000 1.117 242 I CA 0.911 61.691 61.300 -0.867 0.000 1.404 242 I CB -0.488 36.935 38.000 -0.962 0.000 1.071 242 I HN 0.199 nan 8.210 nan 0.000 0.419 243 A N 0.718 123.370 122.820 -0.280 0.000 1.978 243 A HA -0.207 4.109 4.320 -0.007 0.000 0.220 243 A C 2.317 179.847 177.584 -0.089 0.000 1.170 243 A CA 2.148 54.097 52.037 -0.146 0.000 0.636 243 A CB -0.597 18.330 19.000 -0.122 0.000 0.810 243 A HN 0.539 nan 8.150 nan 0.000 0.448 244 S N -1.288 114.349 115.700 -0.105 0.000 2.575 244 S HA 0.187 4.653 4.470 -0.007 0.000 0.215 244 S C 0.483 175.080 174.600 -0.004 0.000 0.966 244 S CA -0.496 57.673 58.200 -0.053 0.000 0.911 244 S CB -0.155 63.008 63.200 -0.063 0.000 0.780 244 S HN 0.522 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.721 118.700 0.036 0.000 1.763 245 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 245 N CA 0.000 53.148 53.050 0.164 0.000 0.885 245 N CB 0.000 38.663 38.487 0.293 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667