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 1f0u_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 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 17 V N 4.281 124.199 119.914 0.006 0.000 2.407 17 V HA 0.665 4.785 4.120 -0.001 0.000 0.278 17 V C 1.155 177.249 176.094 0.001 0.000 1.037 17 V CA 0.585 62.885 62.300 -0.000 0.000 0.900 17 V CB 1.228 33.057 31.823 0.010 0.000 0.983 17 V HN 1.142 nan 8.190 nan 0.000 0.459 18 G N 3.591 112.385 108.800 -0.009 0.000 2.160 18 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.251 18 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.251 18 G C 0.460 175.365 174.900 0.007 0.000 1.008 18 G CA 0.223 45.315 45.100 -0.013 0.000 0.724 18 G HN 1.280 nan 8.290 nan 0.000 0.514 19 G N -0.726 108.076 108.800 0.004 0.000 2.736 19 G HA2 0.880 4.839 3.960 -0.001 0.000 0.229 19 G HA3 0.880 4.839 3.960 -0.001 0.000 0.229 19 G C -0.343 174.603 174.900 0.078 0.000 1.380 19 G CA -0.399 44.704 45.100 0.005 0.000 1.040 19 G HN 1.327 nan 8.290 nan 0.000 0.568 20 Y N -3.159 117.122 120.300 -0.031 0.000 2.588 20 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 20 Y C -0.176 175.699 175.900 -0.042 0.000 1.065 20 Y CA -1.376 56.705 58.100 -0.032 0.000 1.038 20 Y CB 0.610 39.054 38.460 -0.026 0.000 1.297 20 Y HN 0.413 nan 8.280 nan 0.000 0.467 21 T N 1.687 116.303 114.554 0.104 0.000 2.817 21 T HA 0.053 4.403 4.350 -0.001 0.000 0.295 21 T C 0.849 175.585 174.700 0.060 0.000 0.958 21 T CA -0.176 61.934 62.100 0.017 0.000 1.157 21 T CB 0.246 69.143 68.868 0.047 0.000 0.898 21 T HN 0.924 nan 8.240 nan 0.000 0.536 22 c N 2.665 121.206 118.600 -0.097 0.000 2.429 22 c HA 0.316 4.885 4.570 -0.001 0.000 0.277 22 c C 1.701 175.816 174.090 0.042 0.000 1.262 22 c CA 0.434 56.733 56.329 -0.049 0.000 1.733 22 c CB -1.668 40.740 42.510 -0.169 0.000 2.010 22 c HN 1.258 nan 8.230 nan 0.000 0.483 23 G N -0.537 108.270 108.800 0.012 0.000 2.906 23 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 23 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 23 G C -0.464 174.437 174.900 0.002 0.000 1.170 23 G CA -0.489 44.624 45.100 0.021 0.000 0.775 23 G HN 1.027 nan 8.290 nan 0.000 0.630 24 A N 2.487 125.315 122.820 0.014 0.000 2.548 24 A HA 0.501 4.821 4.320 -0.001 0.000 0.247 24 A C 1.498 179.087 177.584 0.008 0.000 1.067 24 A CA 1.076 53.124 52.037 0.019 0.000 0.757 24 A CB -0.144 18.874 19.000 0.030 0.000 0.996 24 A HN 2.017 nan 8.150 nan 0.000 0.504 25 N N 0.888 119.589 118.700 0.001 0.000 2.741 25 N HA -0.197 4.542 4.740 -0.001 0.000 0.251 25 N C 0.890 176.381 175.510 -0.032 0.000 1.112 25 N CA 1.637 54.680 53.050 -0.012 0.000 0.750 25 N CB -1.784 36.708 38.487 0.008 0.000 1.119 25 N HN 1.066 nan 8.380 nan 0.000 0.561 26 T N -3.898 110.629 114.554 -0.046 0.000 3.113 26 T HA 0.212 4.561 4.350 -0.001 0.000 0.256 26 T C 0.814 175.462 174.700 -0.088 0.000 1.131 26 T CA 0.383 62.461 62.100 -0.038 0.000 1.074 26 T CB 0.403 69.265 68.868 -0.010 0.000 0.944 26 T HN 0.037 nan 8.240 nan 0.000 0.516 27 V N 3.773 123.570 119.914 -0.195 0.000 2.260 27 V HA 0.305 4.425 4.120 -0.001 0.000 0.263 27 V C -1.648 174.132 176.094 -0.523 0.000 1.036 27 V CA -1.626 60.410 62.300 -0.441 0.000 0.874 27 V CB 1.190 32.727 31.823 -0.477 0.000 1.116 27 V HN 0.194 nan 8.190 nan 0.000 0.454 28 P HA -0.090 nan 4.420 nan 0.000 0.233 28 P C 0.927 178.182 177.300 -0.074 0.000 1.167 28 P CA 0.895 63.920 63.100 -0.124 0.000 0.770 28 P CB 0.096 31.798 31.700 0.004 0.000 0.837 29 Y N -1.382 118.944 120.300 0.042 0.000 2.482 29 Y HA 0.384 4.934 4.550 -0.001 0.000 0.270 29 Y C 1.165 177.102 175.900 0.062 0.000 1.152 29 Y CA -1.085 57.046 58.100 0.051 0.000 1.292 29 Y CB -1.259 37.227 38.460 0.044 0.000 1.070 29 Y HN -0.154 nan 8.280 nan 0.000 0.528 30 Q N 1.970 121.622 119.800 -0.247 0.000 2.332 30 Q HA 0.427 4.767 4.340 -0.001 0.000 0.263 30 Q C -1.177 174.897 176.000 0.122 0.000 0.979 30 Q CA -0.147 55.625 55.803 -0.052 0.000 0.885 30 Q CB 1.130 29.734 28.738 -0.223 0.000 1.218 30 Q HN 0.238 nan 8.270 nan 0.000 0.405 31 V N 3.268 123.297 119.914 0.192 0.000 2.715 31 V HA 0.569 4.688 4.120 -0.001 0.000 0.310 31 V C -0.690 175.553 176.094 0.248 0.000 1.054 31 V CA -0.688 61.719 62.300 0.178 0.000 0.928 31 V CB 2.181 34.066 31.823 0.104 0.000 1.007 31 V HN 0.850 nan 8.190 nan 0.000 0.437 32 S N 4.461 120.213 115.700 0.087 0.000 2.454 32 S HA 0.688 5.158 4.470 -0.001 0.000 0.306 32 S C -0.914 173.549 174.600 -0.228 0.000 1.100 32 S CA -0.615 57.560 58.200 -0.042 0.000 1.087 32 S CB 0.584 63.544 63.200 -0.399 0.000 1.019 32 S HN 0.538 nan 8.310 nan 0.000 0.480 33 L N 5.341 126.290 121.223 -0.456 0.000 2.275 33 L HA 0.548 4.888 4.340 -0.001 0.000 0.288 33 L C 0.587 176.930 176.870 -0.878 0.000 1.046 33 L CA -0.658 53.762 54.840 -0.701 0.000 0.805 33 L CB 1.096 42.538 42.059 -1.028 0.000 1.193 33 L HN 0.676 nan 8.230 nan 0.000 0.426 38 G N 0.607 109.284 108.800 -0.206 0.000 2.175 38 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.244 38 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.244 38 G C -0.183 174.770 174.900 0.088 0.000 0.982 38 G CA 0.752 45.830 45.100 -0.037 0.000 0.641 38 G HN 2.118 nan 8.290 nan 0.000 0.527 39 Y N -3.131 117.141 120.300 -0.047 0.000 2.687 39 Y HA 0.650 5.203 4.550 0.006 0.000 0.338 39 Y C -0.567 175.324 175.900 -0.014 0.000 1.189 39 Y CA -1.459 56.613 58.100 -0.046 0.000 1.097 39 Y CB 0.091 38.523 38.460 -0.048 0.000 1.342 39 Y HN 0.456 nan 8.280 nan 0.000 0.461 40 H N 2.718 121.740 119.070 -0.080 0.000 2.848 40 H HA 0.366 4.921 4.556 -0.002 0.000 0.317 40 H C -0.051 175.282 175.328 0.009 0.000 1.046 40 H CA 0.274 56.207 56.048 -0.191 0.000 1.470 40 H CB 0.558 30.174 29.762 -0.243 0.000 1.483 40 H HN 0.650 nan 8.280 nan 0.000 0.548 41 F N 1.001 120.550 119.950 -0.668 0.000 2.834 41 F HA 0.439 4.966 4.527 -0.001 0.000 0.332 41 F C -0.427 175.127 175.800 -0.410 0.000 1.056 41 F CA -0.734 57.047 58.000 -0.364 0.000 1.178 41 F CB 0.038 38.904 39.000 -0.223 0.000 1.037 41 F HN 0.436 nan 8.300 nan 0.000 0.580 42 c N 0.663 118.616 118.600 -1.078 0.000 3.285 42 c HA 0.749 5.319 4.570 -0.001 0.000 0.325 42 c C 0.666 174.530 174.090 -0.376 0.000 1.304 42 c CA -0.611 55.398 56.329 -0.532 0.000 1.319 42 c CB 1.137 43.417 42.510 -0.382 0.000 1.640 42 c HN 0.704 nan 8.230 nan 0.000 0.477 43 G N 0.078 108.872 108.800 -0.010 0.000 2.557 43 G HA2 0.811 4.771 3.960 -0.001 0.000 0.302 43 G HA3 0.811 4.771 3.960 -0.001 0.000 0.302 43 G C -0.196 174.725 174.900 0.036 0.000 1.311 43 G CA 0.226 45.406 45.100 0.133 0.000 1.030 43 G HN 1.443 nan 8.290 nan 0.000 0.509 44 G N -1.992 106.865 108.800 0.095 0.000 2.559 44 G HA2 0.521 4.481 3.960 -0.001 0.000 0.291 44 G HA3 0.521 4.481 3.960 -0.001 0.000 0.291 44 G C -1.404 173.581 174.900 0.141 0.000 1.424 44 G CA -0.296 44.855 45.100 0.085 0.000 0.786 44 G HN 0.874 nan 8.290 nan 0.000 0.485 45 S N -0.645 115.145 115.700 0.150 0.000 2.557 45 S HA 0.533 5.002 4.470 -0.001 0.000 0.291 45 S C -0.851 173.856 174.600 0.177 0.000 1.116 45 S CA -0.496 57.827 58.200 0.205 0.000 0.992 45 S CB 1.736 65.047 63.200 0.184 0.000 1.028 45 S HN 0.755 nan 8.310 nan 0.000 0.484 46 L N 4.751 126.094 121.223 0.200 0.000 2.313 46 L HA 0.459 4.799 4.340 -0.001 0.000 0.282 46 L C 0.527 177.486 176.870 0.149 0.000 1.092 46 L CA 0.218 55.157 54.840 0.166 0.000 0.831 46 L CB 0.146 42.300 42.059 0.158 0.000 1.159 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 0.939 121.593 120.570 0.140 0.000 4.070 47 I HA 0.436 4.606 4.170 -0.001 0.000 0.328 47 I C -0.073 176.105 176.117 0.101 0.000 1.298 47 I CA -0.195 61.165 61.300 0.099 0.000 1.173 47 I CB -0.066 37.982 38.000 0.080 0.000 1.051 47 I HN 0.673 nan 8.210 nan 0.000 0.409 48 N N -0.184 118.602 118.700 0.143 0.000 3.308 48 N HA 0.123 4.862 4.740 -0.001 0.000 0.276 48 N C 0.404 175.998 175.510 0.139 0.000 1.533 48 N CA -0.096 53.033 53.050 0.131 0.000 0.878 48 N CB 0.433 39.002 38.487 0.137 0.000 1.566 48 N HN -0.096 nan 8.380 nan 0.000 0.546 49 S N -1.935 113.834 115.700 0.114 0.000 2.507 49 S HA -0.108 4.361 4.470 -0.001 0.000 0.235 49 S C 0.903 175.541 174.600 0.064 0.000 0.988 49 S CA 1.159 59.409 58.200 0.082 0.000 0.944 49 S CB -0.373 62.863 63.200 0.061 0.000 0.762 49 S HN 0.657 nan 8.310 nan 0.000 0.526 50 Q N -1.113 118.744 119.800 0.095 0.000 2.127 50 Q HA 0.320 4.660 4.340 -0.001 0.000 0.222 50 Q C -1.454 174.419 176.000 -0.211 0.000 0.794 50 Q CA -0.392 55.373 55.803 -0.065 0.000 1.010 50 Q CB 0.742 29.418 28.738 -0.103 0.000 1.170 50 Q HN 0.640 nan 8.270 nan 0.000 0.479 51 W N -0.208 121.101 121.300 0.014 0.000 2.883 51 W HA 0.573 5.233 4.660 -0.001 0.000 0.335 51 W C -0.991 175.543 176.519 0.026 0.000 1.083 51 W CA -0.642 56.711 57.345 0.013 0.000 1.233 51 W CB 1.590 31.049 29.460 -0.002 0.000 1.412 51 W HN -0.329 nan 8.180 nan 0.000 0.490 52 V N 3.431 123.506 119.914 0.268 0.000 2.604 52 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 52 V C -0.580 175.633 176.094 0.198 0.000 1.043 52 V CA -1.113 61.297 62.300 0.183 0.000 0.888 52 V CB 1.812 33.696 31.823 0.102 0.000 0.995 52 V HN 0.279 nan 8.190 nan 0.000 0.429 53 V N 3.488 123.497 119.914 0.158 0.000 2.427 53 V HA 0.735 4.855 4.120 -0.001 0.000 0.286 53 V C 0.189 176.346 176.094 0.105 0.000 1.034 53 V CA 0.167 62.552 62.300 0.141 0.000 0.893 53 V CB 1.584 33.483 31.823 0.127 0.000 0.982 53 V HN 0.974 nan 8.190 nan 0.000 0.452 54 S N 2.837 118.586 115.700 0.082 0.000 2.903 54 S HA 0.884 5.354 4.470 -0.001 0.000 0.314 54 S C -0.630 173.968 174.600 -0.002 0.000 1.177 54 S CA 0.088 58.309 58.200 0.034 0.000 0.859 54 S CB 1.703 64.908 63.200 0.009 0.000 1.265 54 S HN 1.103 nan 8.310 nan 0.000 0.584 55 A N 0.544 123.324 122.820 -0.068 0.000 2.306 55 A HA 0.755 5.074 4.320 -0.001 0.000 0.314 55 A C 1.128 178.600 177.584 -0.186 0.000 1.164 55 A CA 0.124 52.085 52.037 -0.127 0.000 0.822 55 A CB 0.511 19.387 19.000 -0.206 0.000 1.130 55 A HN 1.334 nan 8.150 nan 0.000 0.496 56 A N 1.115 123.774 122.820 -0.269 0.000 1.978 56 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 56 A C 1.693 179.024 177.584 -0.421 0.000 1.170 56 A CA 1.798 53.560 52.037 -0.459 0.000 0.636 56 A CB -0.939 17.448 19.000 -1.022 0.000 0.810 56 A HN 1.072 nan 8.150 nan 0.000 0.448 57 H N -2.394 116.492 119.070 -0.307 0.000 2.556 57 H HA 0.044 4.599 4.556 -0.001 0.000 0.268 57 H C 1.269 176.633 175.328 0.060 0.000 0.996 57 H CA 1.033 57.055 56.048 -0.044 0.000 1.157 57 H CB -0.661 29.158 29.762 0.095 0.000 1.355 57 H HN 0.399 nan 8.280 nan 0.000 0.597 58 c N 0.857 119.335 118.600 -0.203 0.000 2.626 58 c HA 0.060 4.630 4.570 -0.001 0.000 0.266 58 c C 0.885 175.045 174.090 0.118 0.000 1.317 58 c CA -0.616 55.709 56.329 -0.008 0.000 1.716 58 c CB -2.069 40.416 42.510 -0.040 0.000 1.819 58 c HN 0.559 nan 8.230 nan 0.000 0.578 59 Y N 4.050 124.340 120.300 -0.016 0.000 2.712 59 Y HA 0.301 4.851 4.550 -0.000 0.000 0.333 59 Y C 0.528 176.402 175.900 -0.042 0.000 1.225 59 Y CA 0.625 58.721 58.100 -0.006 0.000 1.499 59 Y CB 0.038 38.482 38.460 -0.026 0.000 1.288 59 Y HN 0.487 nan 8.280 nan 0.000 0.575 60 K N 2.296 122.035 120.400 -1.101 0.000 2.615 60 K HA 0.607 4.926 4.320 -0.001 0.000 0.291 60 K C -1.387 174.685 176.600 -0.880 0.000 1.017 60 K CA -0.803 54.917 56.287 -0.944 0.000 0.882 60 K CB 0.728 32.858 32.500 -0.616 0.000 1.522 60 K HN 0.538 nan 8.250 nan 0.000 0.412 61 S N -0.732 114.664 115.700 -0.507 0.000 2.672 61 S HA 0.622 5.092 4.470 -0.001 0.000 0.276 61 S C 0.820 175.288 174.600 -0.219 0.000 1.207 61 S CA 0.026 58.057 58.200 -0.283 0.000 1.002 61 S CB 0.858 63.980 63.200 -0.130 0.000 0.998 61 S HN 1.669 nan 8.310 nan 0.000 0.542 62 G N 0.624 109.339 108.800 -0.142 0.000 2.248 62 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.263 62 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.263 62 G C -0.259 174.573 174.900 -0.114 0.000 1.082 62 G CA -0.115 44.915 45.100 -0.118 0.000 0.863 62 G HN 0.790 nan 8.290 nan 0.000 0.495 63 I N 0.332 120.850 120.570 -0.087 0.000 2.342 63 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 63 I C 0.633 176.711 176.117 -0.065 0.000 1.010 63 I CA -0.292 60.989 61.300 -0.031 0.000 1.308 63 I CB 1.569 39.574 38.000 0.008 0.000 1.400 63 I HN 0.287 nan 8.210 nan 0.000 0.488 64 Q N 5.904 125.646 119.800 -0.096 0.000 2.307 64 Q HA 0.438 4.777 4.340 -0.001 0.000 0.262 64 Q C -1.404 174.495 176.000 -0.168 0.000 0.961 64 Q CA -0.708 55.017 55.803 -0.131 0.000 0.882 64 Q CB 1.991 30.619 28.738 -0.184 0.000 1.264 64 Q HN 0.489 nan 8.270 nan 0.000 0.446 65 V N 5.156 124.998 119.914 -0.120 0.000 2.461 65 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 65 V C -0.068 175.971 176.094 -0.091 0.000 1.047 65 V CA -0.237 61.998 62.300 -0.108 0.000 0.955 65 V CB 1.089 32.880 31.823 -0.055 0.000 0.988 65 V HN 0.726 nan 8.190 nan 0.000 0.471 66 R N 5.350 125.775 120.500 -0.126 0.000 2.288 66 R HA 0.628 4.968 4.340 -0.001 0.000 0.326 66 R C -0.963 175.365 176.300 0.046 0.000 0.959 66 R CA -0.509 55.558 56.100 -0.055 0.000 0.834 66 R CB 1.345 31.469 30.300 -0.292 0.000 1.157 66 R HN 0.575 nan 8.270 nan 0.000 0.470 70 E N 0.477 120.777 120.200 0.167 0.000 2.331 70 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 70 E C 0.112 176.897 176.600 0.308 0.000 1.036 70 E CA -0.088 56.430 56.400 0.197 0.000 0.864 70 E CB 2.507 32.265 29.700 0.096 0.000 1.035 70 E HN 0.224 nan 8.360 nan 0.000 0.408 71 D N 0.751 121.302 120.400 0.251 0.000 3.106 71 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 71 D C -0.105 176.388 176.300 0.321 0.000 1.540 71 D CA -0.120 54.052 54.000 0.288 0.000 1.389 71 D CB 0.208 41.092 40.800 0.141 0.000 1.080 71 D HN 0.245 nan 8.370 nan 0.000 0.270 72 N N 1.284 120.084 118.700 0.166 0.000 2.405 72 N HA 0.063 4.802 4.740 -0.001 0.000 0.260 72 N C 1.196 176.719 175.510 0.020 0.000 1.152 72 N CA -0.027 53.093 53.050 0.116 0.000 0.948 72 N CB 0.519 39.051 38.487 0.074 0.000 1.111 72 N HN 0.441 nan 8.380 nan 0.000 0.485 73 I N 0.465 120.966 120.570 -0.115 0.000 3.176 73 I HA 0.034 4.203 4.170 -0.001 0.000 0.275 73 I C 0.633 176.667 176.117 -0.139 0.000 1.298 73 I CA 0.544 61.676 61.300 -0.281 0.000 1.445 73 I CB -0.076 37.523 38.000 -0.668 0.000 1.075 73 I HN 0.231 nan 8.210 nan 0.000 0.482 74 N N 0.866 119.532 118.700 -0.057 0.000 2.254 74 N HA 0.224 4.963 4.740 -0.001 0.000 0.190 74 N C -0.084 175.432 175.510 0.011 0.000 1.107 74 N CA 0.315 53.354 53.050 -0.019 0.000 0.869 74 N CB 1.634 40.119 38.487 -0.003 0.000 0.983 74 N HN 0.193 nan 8.380 nan 0.000 0.487 75 V N 1.418 121.344 119.914 0.021 0.000 2.656 75 V HA 0.300 4.420 4.120 -0.001 0.000 0.307 75 V C 0.028 176.146 176.094 0.039 0.000 1.051 75 V CA -0.840 61.478 62.300 0.030 0.000 0.893 75 V CB 2.785 34.624 31.823 0.027 0.000 0.999 75 V HN -0.264 nan 8.190 nan 0.000 0.426 76 V N 4.634 124.568 119.914 0.033 0.000 2.415 76 V HA 0.193 4.312 4.120 -0.001 0.000 0.267 76 V C 0.952 177.046 176.094 -0.001 0.000 1.042 76 V CA 0.244 62.552 62.300 0.013 0.000 1.000 76 V CB 0.595 32.406 31.823 -0.019 0.000 1.015 76 V HN 1.027 nan 8.190 nan 0.000 0.478 77 E N 3.505 123.707 120.200 0.003 0.000 2.473 77 E HA 0.415 4.765 4.350 -0.001 0.000 0.204 77 E C 0.924 177.519 176.600 -0.008 0.000 0.994 77 E CA 0.444 56.847 56.400 0.004 0.000 0.945 77 E CB 0.937 30.650 29.700 0.021 0.000 0.990 77 E HN 0.939 nan 8.360 nan 0.000 0.493 78 G N 1.599 110.383 108.800 -0.027 0.000 2.617 78 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 78 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 78 G C -0.085 174.800 174.900 -0.025 0.000 1.214 78 G CA -0.440 44.639 45.100 -0.035 0.000 0.796 78 G HN 0.065 nan 8.290 nan 0.000 0.654 79 N N -1.635 117.044 118.700 -0.034 0.000 2.965 79 N HA -0.147 4.593 4.740 -0.001 0.000 0.232 79 N C 0.413 175.912 175.510 -0.018 0.000 0.913 79 N CA 2.090 55.130 53.050 -0.018 0.000 0.981 79 N CB -0.875 37.615 38.487 0.006 0.000 1.077 79 N HN 0.936 nan 8.380 nan 0.000 0.589 80 E N 1.276 121.445 120.200 -0.053 0.000 2.366 80 E HA 0.345 4.695 4.350 -0.001 0.000 0.266 80 E C 0.169 176.700 176.600 -0.116 0.000 1.051 80 E CA 0.370 56.739 56.400 -0.052 0.000 0.884 80 E CB 0.647 30.268 29.700 -0.131 0.000 1.006 80 E HN 0.141 nan 8.360 nan 0.000 0.417 81 Q N 1.733 121.540 119.800 0.011 0.000 2.292 81 Q HA 0.387 4.727 4.340 -0.001 0.000 0.270 81 Q C -1.254 174.895 176.000 0.248 0.000 1.024 81 Q CA -0.657 55.156 55.803 0.017 0.000 0.768 81 Q CB 1.362 30.122 28.738 0.035 0.000 1.250 81 Q HN 0.365 nan 8.270 nan 0.000 0.447 82 F N 3.311 123.241 119.950 -0.034 0.000 2.411 82 F HA 0.564 5.091 4.527 0.000 0.000 0.352 82 F C -0.001 175.774 175.800 -0.042 0.000 1.123 82 F CA -1.254 56.720 58.000 -0.044 0.000 1.044 82 F CB 0.727 39.699 39.000 -0.047 0.000 1.135 82 F HN 0.347 nan 8.300 nan 0.000 0.461 83 I N 1.957 122.601 120.570 0.123 0.000 2.533 83 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 83 I C -0.111 176.003 176.117 -0.005 0.000 1.056 83 I CA -0.616 60.710 61.300 0.043 0.000 1.057 83 I CB 2.235 40.245 38.000 0.016 0.000 1.240 83 I HN 0.324 nan 8.210 nan 0.000 0.423 84 S N 3.612 119.302 115.700 -0.017 0.000 2.572 84 S HA 0.415 4.885 4.470 -0.001 0.000 0.279 84 S C 0.338 174.902 174.600 -0.060 0.000 1.341 84 S CA -0.660 57.516 58.200 -0.041 0.000 1.043 84 S CB 1.147 64.326 63.200 -0.036 0.000 0.887 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 1.985 124.766 122.820 -0.064 0.000 2.409 85 A HA 0.389 4.708 4.320 -0.001 0.000 0.262 85 A C 1.250 178.788 177.584 -0.077 0.000 1.113 85 A CA -0.269 51.722 52.037 -0.077 0.000 0.790 85 A CB 0.078 19.046 19.000 -0.054 0.000 1.046 85 A HN 0.910 nan 8.150 nan 0.000 0.496 86 S N 1.497 117.131 115.700 -0.110 0.000 2.470 86 S HA 0.158 4.628 4.470 -0.001 0.000 0.222 86 S C 0.484 175.044 174.600 -0.066 0.000 1.024 86 S CA 0.598 58.744 58.200 -0.089 0.000 0.931 86 S CB -0.263 62.870 63.200 -0.112 0.000 0.791 86 S HN 0.876 nan 8.310 nan 0.000 0.513 87 K N -0.138 120.215 120.400 -0.078 0.000 2.578 87 K HA 0.597 4.916 4.320 -0.001 0.000 0.269 87 K C -1.785 174.835 176.600 0.033 0.000 0.941 87 K CA -0.685 55.597 56.287 -0.007 0.000 0.847 87 K CB 1.493 33.993 32.500 0.001 0.000 1.397 87 K HN -0.062 nan 8.250 nan 0.000 0.422 88 S N 1.928 117.706 115.700 0.131 0.000 2.519 88 S HA 0.510 4.979 4.470 -0.001 0.000 0.309 88 S C -0.471 174.244 174.600 0.192 0.000 1.100 88 S CA -0.807 57.513 58.200 0.199 0.000 1.059 88 S CB 0.596 63.988 63.200 0.320 0.000 1.008 88 S HN 0.486 nan 8.310 nan 0.000 0.478 89 I N 3.193 123.885 120.570 0.203 0.000 2.371 89 I HA 0.278 4.448 4.170 -0.001 0.000 0.282 89 I C -0.424 175.823 176.117 0.216 0.000 1.031 89 I CA -0.694 60.719 61.300 0.189 0.000 1.180 89 I CB 1.139 39.270 38.000 0.218 0.000 1.336 89 I HN 0.260 nan 8.210 nan 0.000 0.467 90 V N 5.492 125.458 119.914 0.086 0.000 2.686 90 V HA 0.007 4.127 4.120 -0.001 0.000 0.295 90 V C 0.807 176.982 176.094 0.136 0.000 1.055 90 V CA -0.304 62.023 62.300 0.045 0.000 1.050 90 V CB 0.761 32.506 31.823 -0.130 0.000 0.984 90 V HN 0.590 nan 8.190 nan 0.000 0.482 91 H N 7.201 126.262 119.070 -0.013 0.000 3.034 91 H HA 0.018 4.573 4.556 -0.001 0.000 0.324 91 H C -1.733 173.572 175.328 -0.038 0.000 1.015 91 H CA -1.007 54.920 56.048 -0.201 0.000 1.429 91 H CB 1.492 30.938 29.762 -0.527 0.000 1.429 91 H HN 0.408 nan 8.280 nan 0.000 0.585 92 P HA -0.070 nan 4.420 nan 0.000 0.221 92 P C 0.675 178.016 177.300 0.069 0.000 1.145 92 P CA 1.090 64.167 63.100 -0.038 0.000 0.795 92 P CB 0.417 32.077 31.700 -0.067 0.000 0.775 93 S N -2.456 113.382 115.700 0.230 0.000 2.582 93 S HA 0.095 4.565 4.470 -0.001 0.000 0.234 93 S C 0.167 174.867 174.600 0.166 0.000 0.961 93 S CA -0.547 57.775 58.200 0.202 0.000 0.953 93 S CB -0.814 62.510 63.200 0.207 0.000 0.800 93 S HN 0.129 nan 8.310 nan 0.000 0.471 94 Y N 3.760 124.105 120.300 0.074 0.000 2.620 94 Y HA 0.256 4.805 4.550 -0.001 0.000 0.330 94 Y C 0.050 175.945 175.900 -0.009 0.000 1.186 94 Y CA -0.409 57.692 58.100 0.003 0.000 1.467 94 Y CB 0.211 38.676 38.460 0.008 0.000 1.262 94 Y HN 0.048 nan 8.280 nan 0.000 0.550 95 N N 3.388 121.687 118.700 -0.669 0.000 2.442 95 N HA 0.100 4.839 4.740 -0.001 0.000 0.274 95 N C 0.056 175.033 175.510 -0.887 0.000 1.002 95 N CA 0.139 52.820 53.050 -0.616 0.000 0.910 95 N CB 1.457 39.766 38.487 -0.296 0.000 1.244 95 N HN 0.739 nan 8.380 nan 0.000 0.492 96 S N 2.794 118.000 115.700 -0.823 0.000 2.515 96 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 96 S C 1.031 175.456 174.600 -0.291 0.000 0.987 96 S CA 0.588 58.475 58.200 -0.522 0.000 0.936 96 S CB -0.046 63.023 63.200 -0.219 0.000 0.766 96 S HN 0.543 nan 8.310 nan 0.000 0.528 97 N N 1.571 120.107 118.700 -0.273 0.000 2.290 97 N HA 0.015 4.755 4.740 -0.001 0.000 0.179 97 N C 1.789 177.146 175.510 -0.255 0.000 1.016 97 N CA 1.582 54.501 53.050 -0.218 0.000 0.871 97 N CB -0.195 38.191 38.487 -0.168 0.000 0.987 97 N HN 0.736 nan 8.380 nan 0.000 0.431 98 T N -2.235 112.162 114.554 -0.262 0.000 3.022 98 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 98 T C 0.813 175.336 174.700 -0.295 0.000 1.060 98 T CA -0.154 61.789 62.100 -0.261 0.000 1.013 98 T CB 0.000 68.766 68.868 -0.171 0.000 0.982 98 T HN 0.113 nan 8.240 nan 0.000 0.508 99 L N 0.369 121.434 121.223 -0.264 0.000 4.232 99 L HA -0.180 4.159 4.340 -0.001 0.000 0.415 99 L C 0.148 177.038 176.870 0.034 0.000 1.168 99 L CA 0.131 54.912 54.840 -0.098 0.000 0.966 99 L CB -2.291 39.644 42.059 -0.207 0.000 2.052 99 L HN 0.393 nan 8.230 nan 0.000 0.887 100 N N 1.835 120.514 118.700 -0.034 0.000 2.518 100 N HA 0.148 4.888 4.740 -0.001 0.000 0.266 100 N C 0.707 176.261 175.510 0.074 0.000 1.196 100 N CA 0.453 53.521 53.050 0.029 0.000 0.947 100 N CB 0.359 38.837 38.487 -0.015 0.000 1.098 100 N HN 0.230 nan 8.380 nan 0.000 0.450 101 N N 0.967 119.708 118.700 0.069 0.000 2.756 101 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 101 N C -1.332 174.166 175.510 -0.020 0.000 1.062 101 N CA 0.476 53.479 53.050 -0.077 0.000 0.696 101 N CB -1.098 37.242 38.487 -0.245 0.000 0.946 101 N HN 0.643 nan 8.380 nan 0.000 0.548 102 D N 1.306 121.735 120.400 0.048 0.000 2.551 102 D HA 0.438 5.078 4.640 -0.001 0.000 0.223 102 D C 0.015 176.234 176.300 -0.135 0.000 1.144 102 D CA 0.028 54.050 54.000 0.036 0.000 1.025 102 D CB -0.158 40.763 40.800 0.200 0.000 1.085 102 D HN 0.495 nan 8.370 nan 0.000 0.506 103 I N 1.938 122.363 120.570 -0.242 0.000 2.752 103 I HA 0.434 4.603 4.170 -0.001 0.000 0.295 103 I C -1.850 174.226 176.117 -0.069 0.000 1.219 103 I CA -0.913 60.266 61.300 -0.202 0.000 1.030 103 I CB 1.820 39.552 38.000 -0.447 0.000 1.259 103 I HN 0.144 nan 8.210 nan 0.000 0.423 104 M N 7.633 127.266 119.600 0.055 0.000 2.433 104 M HA 0.549 5.029 4.480 -0.001 0.000 0.290 104 M C -2.237 174.199 176.300 0.226 0.000 1.173 104 M CA -0.618 54.776 55.300 0.158 0.000 0.905 104 M CB 2.252 34.903 32.600 0.084 0.000 1.692 104 M HN 0.521 nan 8.290 nan 0.000 0.462 105 L N 4.883 126.280 121.223 0.290 0.000 2.325 105 L HA 0.643 4.983 4.340 -0.001 0.000 0.278 105 L C -1.019 176.042 176.870 0.318 0.000 1.023 105 L CA -0.753 54.272 54.840 0.309 0.000 0.811 105 L CB 2.000 44.227 42.059 0.281 0.000 1.249 105 L HN 0.683 nan 8.230 nan 0.000 0.431 106 I N 2.805 123.544 120.570 0.281 0.000 2.436 106 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 106 I C -0.319 175.730 176.117 -0.114 0.000 1.010 106 I CA -0.617 60.742 61.300 0.099 0.000 1.098 106 I CB 2.090 40.122 38.000 0.053 0.000 1.266 106 I HN 0.507 nan 8.210 nan 0.000 0.434 107 K N 6.897 127.017 120.400 -0.467 0.000 2.183 107 K HA 0.568 4.887 4.320 -0.001 0.000 0.274 107 K C -0.915 175.387 176.600 -0.496 0.000 1.009 107 K CA -0.573 55.111 56.287 -1.004 0.000 0.888 107 K CB 1.058 32.806 32.500 -1.254 0.000 1.078 107 K HN 0.546 nan 8.250 nan 0.000 0.459 108 L N 4.380 125.346 121.223 -0.428 0.000 2.395 108 L HA 0.175 4.514 4.340 -0.001 0.000 0.269 108 L C 1.626 178.376 176.870 -0.201 0.000 1.133 108 L CA -0.203 54.500 54.840 -0.228 0.000 0.812 108 L CB 0.978 42.945 42.059 -0.153 0.000 1.125 108 L HN 0.780 nan 8.230 nan 0.000 0.452 109 K N 0.865 121.188 120.400 -0.128 0.000 2.097 109 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 109 K C 0.170 176.722 176.600 -0.080 0.000 1.049 109 K CA 0.906 57.135 56.287 -0.096 0.000 0.933 109 K CB 0.283 32.745 32.500 -0.063 0.000 0.717 109 K HN 0.666 nan 8.250 nan 0.000 0.442 110 S N -0.718 114.941 115.700 -0.068 0.000 2.570 110 S HA 0.560 5.030 4.470 -0.001 0.000 0.286 110 S C -1.187 173.384 174.600 -0.048 0.000 1.099 110 S CA -0.935 57.236 58.200 -0.048 0.000 0.913 110 S CB 1.925 65.109 63.200 -0.028 0.000 1.085 110 S HN 0.330 nan 8.310 nan 0.000 0.480 111 A N 1.340 124.141 122.820 -0.031 0.000 2.425 111 A HA 0.663 4.982 4.320 -0.001 0.000 0.249 111 A C 0.547 178.130 177.584 -0.002 0.000 1.084 111 A CA -0.224 51.803 52.037 -0.016 0.000 0.781 111 A CB -0.255 18.747 19.000 0.002 0.000 1.019 111 A HN 1.093 nan 8.150 nan 0.000 0.490 112 A N 2.023 124.848 122.820 0.009 0.000 2.386 112 A HA 0.513 4.832 4.320 -0.001 0.000 0.248 112 A C 0.658 178.255 177.584 0.022 0.000 1.082 112 A CA -0.138 51.911 52.037 0.019 0.000 0.789 112 A CB 0.012 19.032 19.000 0.034 0.000 1.025 112 A HN 0.919 nan 8.150 nan 0.000 0.490 113 S N 1.373 117.084 115.700 0.018 0.000 2.400 113 S HA 0.360 4.830 4.470 -0.001 0.000 0.295 113 S C -0.061 174.554 174.600 0.025 0.000 1.113 113 S CA -0.184 58.026 58.200 0.017 0.000 1.064 113 S CB -0.367 62.837 63.200 0.008 0.000 0.990 113 S HN 0.470 nan 8.310 nan 0.000 0.502 114 L N 4.591 125.832 121.223 0.030 0.000 2.371 114 L HA 0.473 4.813 4.340 -0.001 0.000 0.272 114 L C 0.402 177.290 176.870 0.030 0.000 1.124 114 L CA -0.415 54.448 54.840 0.037 0.000 0.816 114 L CB 0.479 42.564 42.059 0.043 0.000 1.129 114 L HN 0.721 nan 8.230 nan 0.000 0.448 115 N N -1.325 117.395 118.700 0.033 0.000 3.449 115 N HA 0.140 4.879 4.740 -0.001 0.000 0.312 115 N C 0.230 175.758 175.510 0.031 0.000 1.582 115 N CA -0.228 52.839 53.050 0.027 0.000 0.850 115 N CB 0.367 38.866 38.487 0.019 0.000 1.822 115 N HN 0.309 nan 8.380 nan 0.000 0.577 116 S N -0.868 114.848 115.700 0.026 0.000 2.423 116 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 116 S C 1.287 175.904 174.600 0.028 0.000 1.014 116 S CA 0.729 58.946 58.200 0.028 0.000 0.965 116 S CB -0.403 62.810 63.200 0.022 0.000 0.785 116 S HN 0.547 nan 8.310 nan 0.000 0.495 117 R N 0.060 120.575 120.500 0.025 0.000 2.290 117 R HA 0.363 4.703 4.340 -0.001 0.000 0.197 117 R C -0.684 175.633 176.300 0.028 0.000 0.913 117 R CA 0.142 56.255 56.100 0.022 0.000 1.040 117 R CB 0.624 30.936 30.300 0.019 0.000 0.992 117 R HN 0.244 nan 8.270 nan 0.000 0.500 118 V N 0.990 120.927 119.914 0.038 0.000 2.447 118 V HA 0.680 4.800 4.120 -0.001 0.000 0.292 118 V C -0.779 175.355 176.094 0.066 0.000 1.021 118 V CA -0.762 61.568 62.300 0.051 0.000 0.850 118 V CB 1.422 33.274 31.823 0.049 0.000 1.005 118 V HN 0.191 nan 8.190 nan 0.000 0.426 119 A N 3.579 126.455 122.820 0.094 0.000 2.587 119 A HA 0.947 5.266 4.320 -0.001 0.000 0.293 119 A C -0.188 177.491 177.584 0.159 0.000 1.087 119 A CA -0.353 51.752 52.037 0.112 0.000 0.692 119 A CB 2.087 21.154 19.000 0.113 0.000 1.291 119 A HN 0.958 nan 8.150 nan 0.000 0.407 120 S N 0.122 115.899 115.700 0.128 0.000 2.672 120 S HA 0.733 5.203 4.470 -0.001 0.000 0.276 120 S C -0.244 174.409 174.600 0.089 0.000 1.207 120 S CA -0.379 57.897 58.200 0.127 0.000 1.002 120 S CB 1.094 64.349 63.200 0.091 0.000 0.998 120 S HN 1.290 nan 8.310 nan 0.000 0.542 121 I N 1.000 121.578 120.570 0.012 0.000 2.525 121 I HA 0.502 4.672 4.170 -0.001 0.000 0.301 121 I C -0.115 175.949 176.117 -0.089 0.000 0.992 121 I CA -0.216 60.991 61.300 -0.155 0.000 1.162 121 I CB 1.973 39.653 38.000 -0.535 0.000 1.332 121 I HN 0.794 nan 8.210 nan 0.000 0.458 122 S N 6.172 121.818 115.700 -0.089 0.000 2.584 122 S HA 0.508 4.978 4.470 -0.001 0.000 0.273 122 S C -0.148 174.424 174.600 -0.047 0.000 1.311 122 S CA -0.583 57.588 58.200 -0.049 0.000 1.034 122 S CB 0.524 63.700 63.200 -0.040 0.000 0.939 122 S HN 0.468 nan 8.310 nan 0.000 0.513 123 L N 3.929 125.140 121.223 -0.020 0.000 2.418 123 L HA 0.368 4.708 4.340 -0.001 0.000 0.265 123 L C -1.793 175.074 176.870 -0.005 0.000 1.143 123 L CA -1.927 52.912 54.840 -0.002 0.000 0.809 123 L CB 0.273 42.340 42.059 0.013 0.000 1.124 123 L HN 0.392 nan 8.230 nan 0.000 0.456 124 P HA 0.134 nan 4.420 nan 0.000 0.274 124 P C -0.670 176.629 177.300 -0.003 0.000 1.231 124 P CA -0.349 62.747 63.100 -0.006 0.000 0.790 124 P CB 0.950 32.647 31.700 -0.005 0.000 0.951 128 c N 1.971 120.543 118.600 -0.047 0.000 2.604 128 c HA 0.816 5.386 4.570 -0.001 0.000 0.396 128 c C 1.429 175.456 174.090 -0.105 0.000 1.282 128 c CA 0.191 56.475 56.329 -0.074 0.000 2.292 128 c CB -0.162 42.307 42.510 -0.069 0.000 2.633 128 c HN 1.102 nan 8.230 nan 0.000 0.620 129 A N 2.890 125.610 122.820 -0.165 0.000 2.316 129 A HA 0.592 4.911 4.320 -0.001 0.000 0.284 129 A C 0.422 177.898 177.584 -0.179 0.000 1.115 129 A CA -0.120 51.812 52.037 -0.176 0.000 0.812 129 A CB 0.290 19.152 19.000 -0.230 0.000 1.064 129 A HN 0.908 nan 8.150 nan 0.000 0.489 133 G N 0.522 109.284 108.800 -0.064 0.000 2.258 133 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.233 133 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.233 133 G C 0.551 175.414 174.900 -0.060 0.000 1.006 133 G CA 0.562 45.629 45.100 -0.055 0.000 0.620 133 G HN 1.759 nan 8.290 nan 0.000 0.511 134 T N 1.863 116.370 114.554 -0.078 0.000 2.902 134 T HA 0.420 4.770 4.350 -0.001 0.000 0.301 134 T C 0.336 174.994 174.700 -0.071 0.000 1.012 134 T CA 0.586 62.639 62.100 -0.078 0.000 1.151 134 T CB 1.409 70.212 68.868 -0.107 0.000 0.946 134 T HN 0.417 nan 8.240 nan 0.000 0.542 135 Q N 1.608 121.381 119.800 -0.046 0.000 2.261 135 Q HA 0.446 4.785 4.340 -0.001 0.000 0.252 135 Q C -0.919 175.066 176.000 -0.025 0.000 0.915 135 Q CA -0.097 55.690 55.803 -0.027 0.000 0.915 135 Q CB 0.515 29.253 28.738 -0.001 0.000 1.204 135 Q HN 0.818 nan 8.270 nan 0.000 0.421 136 c N 2.429 121.018 118.600 -0.019 0.000 2.971 136 c HA 0.678 5.248 4.570 -0.001 0.000 0.310 136 c C -1.185 172.913 174.090 0.014 0.000 1.285 136 c CA -1.034 55.285 56.329 -0.017 0.000 1.593 136 c CB 1.305 43.786 42.510 -0.049 0.000 2.076 136 c HN 0.819 nan 8.230 nan 0.000 0.472 137 L N 2.415 123.654 121.223 0.027 0.000 2.313 137 L HA 0.744 5.084 4.340 -0.001 0.000 0.283 137 L C -0.827 176.058 176.870 0.026 0.000 1.013 137 L CA -0.014 54.854 54.840 0.047 0.000 0.816 137 L CB 0.479 42.587 42.059 0.082 0.000 1.236 137 L HN 0.588 nan 8.230 nan 0.000 0.419 138 I N 4.067 124.637 120.570 -0.001 0.000 2.530 138 I HA 0.669 4.838 4.170 -0.001 0.000 0.297 138 I C -0.304 175.781 176.117 -0.053 0.000 1.011 138 I CA -0.394 60.902 61.300 -0.007 0.000 1.107 138 I CB 2.026 40.026 38.000 -0.000 0.000 1.285 138 I HN 0.739 nan 8.210 nan 0.000 0.436 139 S N 3.010 118.674 115.700 -0.060 0.000 2.579 139 S HA 1.005 5.475 4.470 -0.001 0.000 0.272 139 S C -0.552 173.938 174.600 -0.184 0.000 1.141 139 S CA -0.711 57.381 58.200 -0.179 0.000 0.843 139 S CB 2.457 65.513 63.200 -0.240 0.000 1.122 139 S HN 1.168 nan 8.310 nan 0.000 0.468 140 G N -0.297 108.306 108.800 -0.329 0.000 2.316 140 G HA2 0.384 4.344 3.960 -0.001 0.000 0.296 140 G HA3 0.384 4.344 3.960 -0.001 0.000 0.296 140 G C -1.511 173.184 174.900 -0.341 0.000 1.399 140 G CA -0.816 44.117 45.100 -0.277 0.000 0.833 140 G HN 0.653 nan 8.290 nan 0.000 0.565 141 W N 1.312 122.563 121.300 -0.082 0.000 3.015 141 W HA 0.420 5.080 4.660 -0.001 0.000 0.429 141 W C 0.981 177.543 176.519 0.072 0.000 0.976 141 W CA -0.172 57.089 57.345 -0.141 0.000 2.086 141 W CB 0.867 30.021 29.460 -0.510 0.000 1.125 141 W HN 0.806 nan 8.180 nan 0.000 0.721 142 G N 1.122 110.113 108.800 0.318 0.000 2.588 142 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.278 142 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.278 142 G C -0.001 175.012 174.900 0.189 0.000 1.307 142 G CA -0.452 44.872 45.100 0.374 0.000 1.016 142 G HN -0.048 nan 8.290 nan 0.000 0.503 143 N N -0.654 118.046 118.700 -0.001 0.000 2.412 143 N HA -0.001 4.738 4.740 -0.001 0.000 0.254 143 N C 1.501 176.924 175.510 -0.145 0.000 1.232 143 N CA 0.751 53.593 53.050 -0.347 0.000 0.880 143 N CB 0.951 39.235 38.487 -0.338 0.000 1.076 143 N HN 0.464 nan 8.380 nan 0.000 0.458 144 T N -0.486 113.974 114.554 -0.157 0.000 3.069 144 T HA 0.230 4.580 4.350 -0.001 0.000 0.252 144 T C 0.295 174.955 174.700 -0.066 0.000 1.053 144 T CA 0.191 62.245 62.100 -0.076 0.000 0.964 144 T CB 0.086 68.922 68.868 -0.053 0.000 1.005 144 T HN 0.331 nan 8.240 nan 0.000 0.532 145 K N 1.366 121.712 120.400 -0.090 0.000 2.270 145 K HA 0.458 4.777 4.320 -0.001 0.000 0.255 145 K C 0.631 177.207 176.600 -0.040 0.000 0.936 145 K CA -0.341 55.911 56.287 -0.058 0.000 0.809 145 K CB 1.942 34.404 32.500 -0.064 0.000 1.131 145 K HN 0.135 nan 8.250 nan 0.000 0.427 146 S N -0.442 115.248 115.700 -0.017 0.000 2.478 146 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 146 S C 1.528 176.129 174.600 0.002 0.000 1.008 146 S CA 0.814 59.014 58.200 0.000 0.000 0.928 146 S CB -0.029 63.177 63.200 0.010 0.000 0.781 146 S HN 0.584 nan 8.310 nan 0.000 0.518 147 S N 1.533 117.230 115.700 -0.005 0.000 2.433 147 S HA 0.497 4.966 4.470 -0.001 0.000 0.216 147 S C 1.334 175.932 174.600 -0.003 0.000 1.031 147 S CA 0.214 58.414 58.200 0.000 0.000 0.931 147 S CB -1.062 62.138 63.200 -0.000 0.000 0.875 147 S HN 0.607 nan 8.310 nan 0.000 0.553 148 G N 1.444 110.236 108.800 -0.014 0.000 2.940 148 G HA2 0.549 4.509 3.960 -0.001 0.000 0.164 148 G HA3 0.549 4.509 3.960 -0.001 0.000 0.164 148 G C -0.766 174.110 174.900 -0.041 0.000 1.326 148 G CA 0.028 45.120 45.100 -0.014 0.000 1.020 148 G HN 0.650 nan 8.290 nan 0.000 0.586 149 T N -2.834 111.692 114.554 -0.046 0.000 2.848 149 T HA 0.619 4.968 4.350 -0.001 0.000 0.285 149 T C -0.805 173.811 174.700 -0.140 0.000 0.995 149 T CA -0.648 61.375 62.100 -0.128 0.000 0.970 149 T CB 1.704 70.565 68.868 -0.013 0.000 0.976 149 T HN 0.745 nan 8.240 nan 0.000 0.441 150 S N 2.240 117.761 115.700 -0.298 0.000 2.609 150 S HA 0.462 4.931 4.470 -0.001 0.000 0.250 150 S C -1.689 172.756 174.600 -0.259 0.000 1.112 150 S CA -0.728 57.374 58.200 -0.162 0.000 1.102 150 S CB 0.175 63.325 63.200 -0.084 0.000 1.124 150 S HN 0.629 nan 8.310 nan 0.000 0.460 151 Y N 4.799 125.136 120.300 0.062 0.000 2.313 151 Y HA 0.483 5.030 4.550 -0.004 0.000 0.332 151 Y C -1.417 174.529 175.900 0.078 0.000 1.071 151 Y CA -1.515 56.633 58.100 0.081 0.000 1.169 151 Y CB 0.774 39.292 38.460 0.096 0.000 1.192 151 Y HN 0.485 nan 8.280 nan 0.000 0.487 152 P HA 0.137 nan 4.420 nan 0.000 0.276 152 P C -0.461 176.964 177.300 0.208 0.000 1.252 152 P CA -0.259 62.942 63.100 0.169 0.000 0.802 152 P CB 1.716 33.491 31.700 0.124 0.000 1.035 153 D N -0.603 119.894 120.400 0.161 0.000 2.201 153 D HA 0.009 4.648 4.640 -0.001 0.000 0.209 153 D C 0.862 177.308 176.300 0.243 0.000 0.961 153 D CA 0.955 55.044 54.000 0.147 0.000 0.861 153 D CB 0.102 40.959 40.800 0.095 0.000 0.997 153 D HN 0.283 nan 8.370 nan 0.000 0.486 154 V N -0.467 119.580 119.914 0.222 0.000 2.966 154 V HA 0.431 4.550 4.120 -0.001 0.000 0.317 154 V C 0.033 176.177 176.094 0.083 0.000 1.070 154 V CA -1.246 61.194 62.300 0.232 0.000 1.008 154 V CB 1.757 33.643 31.823 0.105 0.000 1.070 154 V HN -0.109 nan 8.190 nan 0.000 0.457 155 L N 3.186 124.330 121.223 -0.132 0.000 2.455 155 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 155 L C 0.236 176.848 176.870 -0.430 0.000 1.174 155 L CA 0.671 55.089 54.840 -0.703 0.000 0.869 155 L CB -0.160 41.439 42.059 -0.768 0.000 1.130 155 L HN 0.747 nan 8.230 nan 0.000 0.474 156 K N 3.998 124.129 120.400 -0.448 0.000 2.156 156 K HA 0.544 4.864 4.320 -0.001 0.000 0.250 156 K C -1.011 175.337 176.600 -0.420 0.000 0.955 156 K CA -0.446 55.635 56.287 -0.343 0.000 0.855 156 K CB 1.694 34.059 32.500 -0.225 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.368 119.621 118.600 -0.579 0.000 2.889 157 c HA 0.700 5.270 4.570 -0.001 0.000 0.307 157 c C -1.122 172.588 174.090 -0.634 0.000 1.251 157 c CA -0.787 55.142 56.329 -0.667 0.000 1.593 157 c CB 1.520 43.461 42.510 -0.949 0.000 2.104 157 c HN 0.754 nan 8.230 nan 0.000 0.476 158 L N 2.351 123.407 121.223 -0.278 0.000 2.526 158 L HA 0.533 4.873 4.340 -0.001 0.000 0.263 158 L C -1.105 175.824 176.870 0.099 0.000 0.943 158 L CA -0.197 54.626 54.840 -0.028 0.000 0.859 158 L CB 1.305 43.380 42.059 0.027 0.000 1.313 158 L HN 0.649 nan 8.230 nan 0.000 0.406 159 K N 3.724 124.256 120.400 0.221 0.000 2.183 159 K HA 0.897 5.217 4.320 -0.001 0.000 0.274 159 K C -0.947 175.792 176.600 0.233 0.000 1.009 159 K CA -0.318 56.085 56.287 0.193 0.000 0.888 159 K CB 1.696 34.317 32.500 0.201 0.000 1.078 159 K HN 0.728 nan 8.250 nan 0.000 0.459 160 A N 4.030 126.920 122.820 0.117 0.000 2.520 160 A HA 0.581 4.901 4.320 -0.001 0.000 0.298 160 A C -2.816 174.709 177.584 -0.098 0.000 1.051 160 A CA -1.531 50.511 52.037 0.008 0.000 0.690 160 A CB 1.442 20.450 19.000 0.012 0.000 1.281 160 A HN 0.459 nan 8.150 nan 0.000 0.402 161 P HA 0.489 nan 4.420 nan 0.000 0.284 161 P C -0.556 176.679 177.300 -0.109 0.000 1.258 161 P CA -0.327 62.689 63.100 -0.141 0.000 0.824 161 P CB 0.932 32.542 31.700 -0.151 0.000 1.038 162 I N 2.261 122.785 120.570 -0.077 0.000 2.556 162 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 162 I C 0.969 177.074 176.117 -0.020 0.000 1.114 162 I CA -0.235 61.046 61.300 -0.032 0.000 1.418 162 I CB 0.073 37.972 38.000 -0.168 0.000 1.394 162 I HN 0.123 nan 8.210 nan 0.000 0.552 163 L N 5.069 126.317 121.223 0.041 0.000 2.439 163 L HA 0.327 4.667 4.340 -0.001 0.000 0.259 163 L C 0.760 177.647 176.870 0.029 0.000 1.129 163 L CA -0.651 54.200 54.840 0.019 0.000 0.803 163 L CB 1.085 43.163 42.059 0.032 0.000 1.161 163 L HN 0.669 nan 8.230 nan 0.000 0.462 164 S N -1.300 114.409 115.700 0.015 0.000 2.579 164 S HA 0.033 4.503 4.470 -0.001 0.000 0.275 164 S C 0.540 175.164 174.600 0.040 0.000 1.345 164 S CA -0.702 57.508 58.200 0.016 0.000 1.031 164 S CB 0.918 64.122 63.200 0.007 0.000 0.892 164 S HN 0.597 nan 8.310 nan 0.000 0.529 165 D N 1.438 121.863 120.400 0.041 0.000 2.218 165 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 165 D C 2.138 178.469 176.300 0.052 0.000 0.976 165 D CA 1.674 55.710 54.000 0.059 0.000 0.853 165 D CB -0.229 40.602 40.800 0.052 0.000 0.939 165 D HN 0.765 nan 8.370 nan 0.000 0.481 166 S N 0.264 115.985 115.700 0.035 0.000 2.387 166 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 166 S C 2.181 176.798 174.600 0.029 0.000 1.026 166 S CA 0.720 58.939 58.200 0.030 0.000 0.972 166 S CB -0.099 63.113 63.200 0.019 0.000 0.814 166 S HN -0.016 nan 8.310 nan 0.000 0.477 167 S N 0.661 116.376 115.700 0.026 0.000 2.402 167 S HA -0.067 4.402 4.470 -0.001 0.000 0.229 167 S C 2.102 176.719 174.600 0.028 0.000 1.021 167 S CA 0.865 59.075 58.200 0.017 0.000 0.974 167 S CB -0.800 62.407 63.200 0.011 0.000 0.800 167 S HN 0.754 nan 8.310 nan 0.000 0.484 168 c N 2.281 120.918 118.600 0.060 0.000 2.432 168 c HA -0.006 4.564 4.570 -0.001 0.000 0.277 168 c C 2.457 176.625 174.090 0.131 0.000 1.249 168 c CA 0.888 57.281 56.329 0.106 0.000 1.725 168 c CB -1.019 41.566 42.510 0.124 0.000 2.028 168 c HN 0.516 nan 8.230 nan 0.000 0.477 169 K N 0.441 120.904 120.400 0.104 0.000 2.211 169 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 169 K C 2.175 178.820 176.600 0.075 0.000 1.050 169 K CA 1.471 57.823 56.287 0.108 0.000 0.945 169 K CB -0.180 32.369 32.500 0.082 0.000 0.732 169 K HN 0.450 nan 8.250 nan 0.000 0.451 170 S N 0.928 116.650 115.700 0.036 0.000 2.406 170 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 170 S C 2.049 176.625 174.600 -0.040 0.000 1.020 170 S CA 1.053 59.255 58.200 0.004 0.000 0.965 170 S CB -0.006 63.190 63.200 -0.007 0.000 0.798 170 S HN 0.409 nan 8.310 nan 0.000 0.488 171 A N 0.003 122.769 122.820 -0.090 0.000 1.970 171 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 171 A C 0.367 177.690 177.584 -0.435 0.000 1.170 171 A CA 0.856 52.710 52.037 -0.304 0.000 0.645 171 A CB -0.232 18.514 19.000 -0.423 0.000 0.816 171 A HN 0.512 nan 8.150 nan 0.000 0.447 172 Y N -0.432 119.901 120.300 0.055 0.000 2.562 172 Y HA 0.342 4.891 4.550 -0.001 0.000 0.363 172 Y C -2.759 173.200 175.900 0.098 0.000 0.991 172 Y CA -3.369 54.794 58.100 0.106 0.000 1.121 172 Y CB 0.230 38.789 38.460 0.165 0.000 1.159 172 Y HN 0.108 nan 8.280 nan 0.000 0.651 173 P HA 0.099 nan 4.420 nan 0.000 0.263 173 P C 1.057 178.430 177.300 0.121 0.000 1.195 173 P CA 1.461 64.631 63.100 0.117 0.000 0.762 173 P CB 0.768 32.510 31.700 0.070 0.000 0.799 174 G N 3.094 111.955 108.800 0.101 0.000 2.184 174 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 174 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 174 G C 0.753 175.703 174.900 0.084 0.000 0.975 174 G CA 0.268 45.414 45.100 0.076 0.000 0.642 174 G HN 0.585 nan 8.290 nan 0.000 0.536 175 Q N -0.716 119.171 119.800 0.145 0.000 2.281 175 Q HA 0.359 4.699 4.340 -0.001 0.000 0.215 175 Q C 0.553 176.675 176.000 0.204 0.000 0.867 175 Q CA -0.084 55.805 55.803 0.143 0.000 0.940 175 Q CB 0.999 29.861 28.738 0.207 0.000 1.111 175 Q HN 0.500 nan 8.270 nan 0.000 0.513 176 I N 2.595 123.282 120.570 0.194 0.000 2.304 176 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 176 I C 0.858 177.049 176.117 0.123 0.000 1.018 176 I CA 0.012 61.418 61.300 0.177 0.000 1.260 176 I CB 0.707 38.804 38.000 0.161 0.000 1.390 176 I HN 0.051 nan 8.210 nan 0.000 0.475 177 T N 1.568 116.191 114.554 0.115 0.000 2.884 177 T HA 0.236 4.585 4.350 -0.001 0.000 0.277 177 T C 1.233 175.981 174.700 0.081 0.000 0.976 177 T CA -0.218 61.930 62.100 0.080 0.000 0.956 177 T CB 1.164 70.071 68.868 0.064 0.000 1.113 177 T HN 0.571 nan 8.240 nan 0.000 0.554 178 S N -0.012 115.721 115.700 0.055 0.000 2.555 178 S HA -0.029 4.441 4.470 -0.001 0.000 0.230 178 S C 0.950 175.587 174.600 0.062 0.000 0.978 178 S CA 0.028 58.258 58.200 0.050 0.000 0.934 178 S CB -0.627 62.583 63.200 0.017 0.000 0.766 178 S HN 0.691 nan 8.310 nan 0.000 0.533 179 N N 0.962 119.712 118.700 0.083 0.000 2.295 179 N HA 0.379 5.119 4.740 -0.001 0.000 0.221 179 N C -0.507 175.122 175.510 0.200 0.000 1.129 179 N CA 0.238 53.369 53.050 0.135 0.000 0.836 179 N CB 0.255 38.839 38.487 0.162 0.000 1.040 179 N HN 0.527 nan 8.380 nan 0.000 0.494 180 M N 0.248 119.953 119.600 0.175 0.000 2.550 180 M HA 0.469 4.949 4.480 -0.001 0.000 0.292 180 M C -1.242 175.186 176.300 0.213 0.000 1.221 180 M CA -1.006 54.378 55.300 0.139 0.000 0.873 180 M CB 2.590 35.247 32.600 0.095 0.000 1.727 180 M HN -0.030 nan 8.290 nan 0.000 0.459 181 F N -1.028 118.969 119.950 0.080 0.000 2.626 181 F HA 0.847 5.375 4.527 0.000 0.000 0.311 181 F C -1.458 174.395 175.800 0.089 0.000 1.088 181 F CA -1.161 56.882 58.000 0.071 0.000 0.949 181 F CB 0.883 39.923 39.000 0.066 0.000 1.322 181 F HN 0.479 nan 8.300 nan 0.000 0.461 182 c N 2.147 120.916 118.600 0.282 0.000 2.366 182 c HA 0.914 5.484 4.570 -0.001 0.000 0.345 182 c C 0.074 174.370 174.090 0.343 0.000 1.209 182 c CA -0.127 56.318 56.329 0.192 0.000 2.050 182 c CB 0.536 43.125 42.510 0.133 0.000 2.359 182 c HN 1.021 nan 8.230 nan 0.000 0.527 183 A N 2.446 125.452 122.820 0.311 0.000 2.530 183 A HA 0.635 4.954 4.320 -0.001 0.000 0.279 183 A C -1.468 176.185 177.584 0.114 0.000 1.109 183 A CA -0.348 51.796 52.037 0.178 0.000 0.763 183 A CB 0.274 19.303 19.000 0.049 0.000 1.257 183 A HN 0.799 nan 8.150 nan 0.000 0.424 184 Y N 2.891 123.226 120.300 0.058 0.000 2.367 184 Y HA 0.316 4.866 4.550 -0.001 0.000 0.342 184 Y C 1.225 177.141 175.900 0.027 0.000 0.979 184 Y CA -0.463 57.660 58.100 0.038 0.000 1.161 184 Y CB 1.256 39.737 38.460 0.035 0.000 1.155 184 Y HN 0.644 nan 8.280 nan 0.000 0.503 185 L N 2.424 123.718 121.223 0.118 0.000 2.362 185 L HA -0.131 4.208 4.340 -0.001 0.000 0.219 185 L C 2.100 179.014 176.870 0.072 0.000 1.134 185 L CA 0.833 55.713 54.840 0.067 0.000 0.807 185 L CB -0.126 41.950 42.059 0.029 0.000 0.927 185 L HN 0.718 nan 8.230 nan 0.000 0.447 186 E N 1.106 121.370 120.200 0.106 0.000 2.481 186 E HA 0.030 4.380 4.350 -0.001 0.000 0.195 186 E C 0.777 177.412 176.600 0.058 0.000 1.047 186 E CA 0.719 57.160 56.400 0.070 0.000 0.867 186 E CB 0.054 29.794 29.700 0.067 0.000 0.858 186 E HN 0.263 nan 8.360 nan 0.000 0.513 187 G N 1.959 110.811 108.800 0.086 0.000 3.445 187 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.680 187 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.680 187 G C -0.735 174.187 174.900 0.036 0.000 0.972 187 G CA -0.123 45.016 45.100 0.065 0.000 0.798 187 G HN 0.232 nan 8.290 nan 0.000 0.461 188 K N 0.491 120.889 120.400 -0.003 0.000 7.036 188 K HA -0.012 4.308 4.320 -0.001 0.000 0.759 188 K C -0.425 176.270 176.600 0.160 0.000 2.417 188 K CA 1.444 57.741 56.287 0.016 0.000 1.750 188 K CB -0.190 32.200 32.500 -0.184 0.000 1.984 188 K HN 1.066 nan 8.250 nan 0.000 0.300 189 D N 0.038 120.514 120.400 0.128 0.000 2.725 189 D HA 0.325 4.965 4.640 -0.001 0.000 0.292 189 D C -0.902 175.469 176.300 0.119 0.000 1.288 189 D CA 0.149 54.240 54.000 0.151 0.000 0.784 189 D CB 1.347 42.218 40.800 0.119 0.000 1.308 189 D HN 0.326 nan 8.370 nan 0.000 0.429 190 S N -0.422 115.363 115.700 0.142 0.000 2.681 190 S HA 0.776 5.246 4.470 -0.001 0.000 0.270 190 S C 0.063 174.713 174.600 0.082 0.000 1.209 190 S CA -0.443 57.828 58.200 0.118 0.000 0.988 190 S CB 1.418 64.725 63.200 0.179 0.000 1.006 190 S HN 0.729 nan 8.310 nan 0.000 0.558 191 c N 0.254 118.907 118.600 0.088 0.000 3.314 191 c HA 0.467 5.036 4.570 -0.001 0.000 0.344 191 c C -1.278 172.892 174.090 0.134 0.000 1.461 191 c CA -0.724 55.657 56.329 0.086 0.000 1.249 191 c CB 1.000 43.544 42.510 0.056 0.000 1.632 191 c HN 1.135 nan 8.230 nan 0.000 0.452 192 Q N 1.482 121.373 119.800 0.152 0.000 2.304 192 Q HA 0.388 4.727 4.340 -0.001 0.000 0.301 192 Q C 0.884 177.072 176.000 0.313 0.000 1.063 192 Q CA 0.999 56.934 55.803 0.220 0.000 0.947 192 Q CB 0.149 29.019 28.738 0.219 0.000 1.201 192 Q HN 1.979 nan 8.270 nan 0.000 0.389 193 G N 2.837 111.827 108.800 0.318 0.000 2.279 193 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.223 193 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.223 193 G C 0.412 175.541 174.900 0.383 0.000 1.015 193 G CA 0.191 45.525 45.100 0.390 0.000 0.621 193 G HN 0.692 nan 8.290 nan 0.000 0.506 194 D N 1.313 121.881 120.400 0.280 0.000 2.323 194 D HA 0.170 4.810 4.640 -0.001 0.000 0.209 194 D C 1.393 177.802 176.300 0.180 0.000 0.973 194 D CA 0.849 54.982 54.000 0.222 0.000 0.874 194 D CB -0.011 40.886 40.800 0.162 0.000 0.930 194 D HN 0.403 nan 8.370 nan 0.000 0.521 195 S N -0.354 115.449 115.700 0.172 0.000 2.573 195 S HA 0.253 4.723 4.470 -0.001 0.000 0.297 195 S C 1.594 176.216 174.600 0.036 0.000 1.280 195 S CA 0.793 59.071 58.200 0.129 0.000 1.061 195 S CB 0.833 64.140 63.200 0.178 0.000 0.812 195 S HN 0.481 nan 8.310 nan 0.000 0.500 196 G N 2.061 110.874 108.800 0.022 0.000 2.241 196 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.244 196 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.244 196 G C 0.422 175.361 174.900 0.065 0.000 0.998 196 G CA -0.019 45.080 45.100 -0.001 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.519 197 G N 0.714 109.577 108.800 0.104 0.000 2.580 197 G HA2 0.637 4.597 3.960 -0.001 0.000 0.278 197 G HA3 0.637 4.597 3.960 -0.001 0.000 0.278 197 G C -2.003 172.981 174.900 0.141 0.000 1.212 197 G CA -0.361 44.815 45.100 0.127 0.000 0.939 197 G HN 0.335 nan 8.290 nan 0.000 0.513 198 P HA 0.311 nan 4.420 nan 0.000 0.278 198 P C -0.821 176.545 177.300 0.111 0.000 1.238 198 P CA -0.341 62.855 63.100 0.159 0.000 0.794 198 P CB 1.799 33.667 31.700 0.281 0.000 0.955 199 V N 3.698 123.655 119.914 0.071 0.000 2.380 199 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 199 V C 0.167 176.271 176.094 0.016 0.000 1.015 199 V CA -0.657 61.646 62.300 0.005 0.000 0.834 199 V CB 1.813 33.597 31.823 -0.065 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.428 200 V N 4.100 124.017 119.914 0.005 0.000 2.398 200 V HA 0.492 4.611 4.120 -0.001 0.000 0.286 200 V C -0.210 175.866 176.094 -0.030 0.000 1.026 200 V CA -0.287 61.989 62.300 -0.040 0.000 0.868 200 V CB 1.659 33.440 31.823 -0.069 0.000 0.982 200 V HN 0.976 nan 8.190 nan 0.000 0.443 201 c N 2.719 121.289 118.600 -0.049 0.000 2.431 201 c HA 0.532 5.101 4.570 -0.001 0.000 0.321 201 c C 0.844 174.904 174.090 -0.049 0.000 1.202 201 c CA -0.834 55.465 56.329 -0.050 0.000 1.398 201 c CB 0.607 43.070 42.510 -0.079 0.000 2.047 201 c HN 1.008 nan 8.230 nan 0.000 0.465 202 S N 1.348 117.028 115.700 -0.033 0.000 3.614 202 S HA -0.115 4.355 4.470 -0.001 0.000 0.360 202 S C 1.219 175.800 174.600 -0.033 0.000 1.023 202 S CA 1.613 59.796 58.200 -0.029 0.000 1.114 202 S CB -1.489 61.691 63.200 -0.034 0.000 0.907 202 S HN 2.458 nan 8.310 nan 0.000 0.470 203 G N -0.817 107.961 108.800 -0.036 0.000 2.155 203 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.257 203 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.257 203 G C 0.025 174.874 174.900 -0.086 0.000 0.983 203 G CA 0.952 46.021 45.100 -0.052 0.000 0.676 203 G HN 0.580 nan 8.290 nan 0.000 0.528 210 Q N 2.226 122.045 119.800 0.033 0.000 2.391 210 Q HA 0.496 4.836 4.340 -0.001 0.000 0.211 210 Q C 0.598 176.755 176.000 0.262 0.000 0.908 210 Q CA 0.818 56.664 55.803 0.072 0.000 0.920 210 Q CB 1.767 30.474 28.738 -0.053 0.000 1.056 210 Q HN 0.764 nan 8.270 nan 0.000 0.523 211 G N 0.134 109.099 108.800 0.275 0.000 2.694 211 G HA2 0.672 4.632 3.960 -0.001 0.000 0.290 211 G HA3 0.672 4.632 3.960 -0.001 0.000 0.290 211 G C -1.352 173.665 174.900 0.195 0.000 1.386 211 G CA -0.583 44.722 45.100 0.341 0.000 0.872 211 G HN 0.017 nan 8.290 nan 0.000 0.475 212 I N 0.681 121.365 120.570 0.191 0.000 2.466 212 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 212 I C 0.014 176.272 176.117 0.235 0.000 1.026 212 I CA -1.072 60.329 61.300 0.168 0.000 1.078 212 I CB 2.353 40.413 38.000 0.101 0.000 1.249 212 I HN 0.139 nan 8.210 nan 0.000 0.429 213 V N 5.134 125.206 119.914 0.263 0.000 2.509 213 V HA -0.045 4.074 4.120 -0.001 0.000 0.297 213 V C 0.864 176.998 176.094 0.067 0.000 1.014 213 V CA 0.803 63.220 62.300 0.195 0.000 1.127 213 V CB 0.691 32.636 31.823 0.204 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.085 120.728 115.700 -0.095 0.000 3.066 214 S HA 0.339 4.809 4.470 -0.001 0.000 0.235 214 S C 0.056 174.763 174.600 0.177 0.000 0.995 214 S CA 0.077 58.356 58.200 0.132 0.000 0.835 214 S CB 0.516 63.788 63.200 0.121 0.000 0.814 214 S HN 0.886 nan 8.310 nan 0.000 0.594 215 W N -0.045 121.100 121.300 -0.258 0.000 2.874 215 W HA 0.642 5.301 4.660 -0.002 0.000 0.403 215 W C -0.534 175.812 176.519 -0.288 0.000 1.144 215 W CA -0.443 56.758 57.345 -0.241 0.000 1.175 215 W CB 0.329 29.641 29.460 -0.248 0.000 1.483 215 W HN 0.607 nan 8.180 nan 0.000 0.591 216 G N 0.258 109.107 108.800 0.082 0.000 2.387 216 G HA2 0.399 4.359 3.960 -0.001 0.000 0.294 216 G HA3 0.399 4.359 3.960 -0.001 0.000 0.294 216 G C -1.924 173.123 174.900 0.246 0.000 1.509 216 G CA -0.238 44.799 45.100 -0.105 0.000 0.806 216 G HN 0.653 nan 8.290 nan 0.000 0.546 220 c N 1.007 119.646 118.600 0.064 0.000 3.370 220 c HA 0.799 5.369 4.570 -0.001 0.000 0.190 220 c C -0.539 173.582 174.090 0.052 0.000 1.647 220 c CA -0.635 55.728 56.329 0.057 0.000 1.277 220 c CB -0.776 41.761 42.510 0.045 0.000 2.037 220 c HN 0.615 nan 8.230 nan 0.000 0.537 221 Q N 0.284 120.116 119.800 0.053 0.000 2.920 221 Q HA 0.132 4.472 4.340 -0.001 0.000 0.255 221 Q C -1.137 174.883 176.000 0.033 0.000 0.976 221 Q CA -0.380 55.447 55.803 0.039 0.000 0.862 221 Q CB 0.862 29.625 28.738 0.042 0.000 1.952 221 Q HN 0.599 nan 8.270 nan 0.000 0.489 222 K N 1.729 122.141 120.400 0.021 0.000 2.448 222 K HA 0.084 4.404 4.320 -0.001 0.000 0.278 222 K C 0.151 176.744 176.600 -0.011 0.000 1.009 222 K CA 0.316 56.611 56.287 0.014 0.000 0.995 222 K CB 0.269 32.774 32.500 0.009 0.000 0.917 222 K HN 0.585 nan 8.250 nan 0.000 0.481 223 N N 2.048 120.736 118.700 -0.020 0.000 2.713 223 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 223 N C -1.242 174.177 175.510 -0.151 0.000 1.117 223 N CA 1.097 54.106 53.050 -0.069 0.000 0.770 223 N CB -0.424 38.020 38.487 -0.071 0.000 1.137 223 N HN 0.547 nan 8.380 nan 0.000 0.566 224 K N 0.086 120.426 120.400 -0.100 0.000 2.753 224 K HA 0.309 4.629 4.320 -0.001 0.000 0.185 224 K C -2.267 174.363 176.600 0.050 0.000 1.071 224 K CA -1.162 55.046 56.287 -0.131 0.000 0.999 224 K CB 2.095 34.590 32.500 -0.009 0.000 1.244 224 K HN 0.140 nan 8.250 nan 0.000 0.594 225 P HA 0.083 nan 4.420 nan 0.000 0.275 225 P C 0.409 177.750 177.300 0.069 0.000 1.266 225 P CA -0.212 62.949 63.100 0.102 0.000 0.793 225 P CB 0.803 32.552 31.700 0.082 0.000 1.074 226 G N -0.678 108.129 108.800 0.010 0.000 2.527 226 G HA2 0.438 4.397 3.960 -0.001 0.000 0.248 226 G HA3 0.438 4.397 3.960 -0.001 0.000 0.248 226 G C -0.667 173.898 174.900 -0.559 0.000 1.231 226 G CA -0.373 44.559 45.100 -0.281 0.000 0.838 226 G HN 0.338 nan 8.290 nan 0.000 0.570 227 V N 1.535 120.787 119.914 -1.104 0.000 2.555 227 V HA 0.517 4.637 4.120 -0.001 0.000 0.302 227 V C -1.056 174.301 176.094 -1.229 0.000 1.038 227 V CA -0.656 60.968 62.300 -1.127 0.000 0.887 227 V CB 1.227 32.009 31.823 -1.735 0.000 0.991 227 V HN 0.660 nan 8.190 nan 0.000 0.434 228 Y N 0.488 120.381 120.300 -0.677 0.000 2.477 228 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 228 Y C 0.697 176.314 175.900 -0.471 0.000 0.981 228 Y CA -0.857 56.856 58.100 -0.645 0.000 1.033 228 Y CB 2.017 39.824 38.460 -1.089 0.000 1.245 228 Y HN 0.546 nan 8.280 nan 0.000 0.455 229 T N 2.711 117.243 114.554 -0.037 0.000 2.888 229 T HA 0.047 4.397 4.350 -0.001 0.000 0.301 229 T C 0.055 174.897 174.700 0.238 0.000 1.001 229 T CA -0.392 61.765 62.100 0.094 0.000 1.147 229 T CB 0.147 69.053 68.868 0.065 0.000 0.931 229 T HN 0.386 nan 8.240 nan 0.000 0.541 230 K N 3.938 124.564 120.400 0.378 0.000 2.171 230 K HA 0.207 4.527 4.320 -0.001 0.000 0.274 230 K C 1.013 177.870 176.600 0.428 0.000 1.110 230 K CA -0.332 56.250 56.287 0.492 0.000 0.952 230 K CB -0.106 32.639 32.500 0.409 0.000 1.309 230 K HN 0.388 nan 8.250 nan 0.000 0.414 231 V N 3.273 123.417 119.914 0.384 0.000 2.568 231 V HA -0.335 3.785 4.120 -0.001 0.000 0.253 231 V C 2.262 178.522 176.094 0.276 0.000 1.072 231 V CA 1.829 64.344 62.300 0.358 0.000 1.084 231 V CB -0.990 30.972 31.823 0.232 0.000 0.676 231 V HN 0.993 nan 8.190 nan 0.000 0.469 232 c N 0.202 118.897 118.600 0.159 0.000 2.422 232 c HA -0.055 4.515 4.570 -0.001 0.000 0.286 232 c C 2.217 176.324 174.090 0.028 0.000 1.412 232 c CA 0.471 56.845 56.329 0.075 0.000 1.786 232 c CB -1.644 40.879 42.510 0.021 0.000 1.835 232 c HN 0.569 nan 8.230 nan 0.000 0.533 233 N N 0.092 118.771 118.700 -0.034 0.000 2.494 233 N HA 0.036 4.776 4.740 -0.001 0.000 0.182 233 N C 0.641 175.904 175.510 -0.411 0.000 1.076 233 N CA 0.981 53.868 53.050 -0.271 0.000 0.908 233 N CB -0.351 37.848 38.487 -0.480 0.000 0.967 233 N HN 0.764 nan 8.380 nan 0.000 0.449 234 Y N -1.193 119.172 120.300 0.107 0.000 2.557 234 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 234 Y C 1.774 177.809 175.900 0.225 0.000 1.164 234 Y CA -0.271 57.944 58.100 0.192 0.000 1.218 234 Y CB 0.268 38.856 38.460 0.214 0.000 1.210 234 Y HN -0.207 nan 8.280 nan 0.000 0.529 235 V N -0.064 119.986 119.914 0.226 0.000 2.343 235 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 235 V C 2.282 178.449 176.094 0.122 0.000 1.051 235 V CA 2.491 64.883 62.300 0.154 0.000 1.036 235 V CB -0.788 31.086 31.823 0.084 0.000 0.654 235 V HN 0.572 nan 8.190 nan 0.000 0.451 236 S N -1.281 114.492 115.700 0.120 0.000 2.406 236 S HA -0.244 4.225 4.470 -0.001 0.000 0.228 236 S C 1.653 176.332 174.600 0.132 0.000 1.020 236 S CA 1.166 59.418 58.200 0.088 0.000 0.965 236 S CB -0.764 62.480 63.200 0.073 0.000 0.798 236 S HN 0.739 nan 8.310 nan 0.000 0.488 237 W N 2.366 123.709 121.300 0.072 0.000 2.381 237 W HA 0.109 4.769 4.660 -0.001 0.000 0.301 237 W C 1.687 178.228 176.519 0.037 0.000 1.205 237 W CA 0.934 58.334 57.345 0.091 0.000 1.285 237 W CB -0.378 29.224 29.460 0.236 0.000 1.133 237 W HN 0.232 nan 8.180 nan 0.000 0.521 238 I N 0.850 121.444 120.570 0.039 0.000 2.179 238 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 238 I C 2.366 178.266 176.117 -0.361 0.000 1.088 238 I CA 1.764 62.910 61.300 -0.256 0.000 1.357 238 I CB -0.615 37.381 38.000 -0.006 0.000 1.051 238 I HN -0.081 nan 8.210 nan 0.000 0.409 239 K N 0.379 120.660 120.400 -0.199 0.000 2.057 239 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 239 K C 2.181 178.636 176.600 -0.242 0.000 1.049 239 K CA 1.385 57.548 56.287 -0.206 0.000 0.931 239 K CB -0.146 32.291 32.500 -0.105 0.000 0.714 239 K HN 0.372 nan 8.250 nan 0.000 0.440 240 Q N -0.254 119.416 119.800 -0.217 0.000 2.119 240 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 240 Q C 1.988 177.809 176.000 -0.299 0.000 0.972 240 Q CA 1.612 57.295 55.803 -0.201 0.000 0.847 240 Q CB 0.015 28.679 28.738 -0.123 0.000 0.903 240 Q HN 0.304 nan 8.270 nan 0.000 0.433 241 T N 1.157 115.409 114.554 -0.503 0.000 2.777 241 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 241 T C 1.860 176.244 174.700 -0.527 0.000 1.040 241 T CA 0.804 62.565 62.100 -0.565 0.000 1.141 241 T CB -0.100 68.184 68.868 -0.974 0.000 0.868 241 T HN 0.192 nan 8.240 nan 0.000 0.444 242 I N 1.382 121.529 120.570 -0.705 0.000 2.315 242 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 242 I C 2.844 178.739 176.117 -0.370 0.000 1.117 242 I CA 0.911 61.686 61.300 -0.875 0.000 1.404 242 I CB -0.394 36.965 38.000 -1.069 0.000 1.071 242 I HN 0.192 nan 8.210 nan 0.000 0.419 243 A N 0.378 123.036 122.820 -0.270 0.000 2.067 243 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 243 A C 2.241 179.779 177.584 -0.078 0.000 1.158 243 A CA 1.837 53.792 52.037 -0.136 0.000 0.661 243 A CB -0.465 18.464 19.000 -0.119 0.000 0.801 243 A HN 0.519 nan 8.150 nan 0.000 0.452 244 S N -1.258 114.385 115.700 -0.094 0.000 2.557 244 S HA 0.234 4.704 4.470 -0.001 0.000 0.223 244 S C 0.406 175.011 174.600 0.008 0.000 0.969 244 S CA -0.651 57.525 58.200 -0.041 0.000 0.927 244 S CB -0.028 63.138 63.200 -0.057 0.000 0.806 244 S HN 0.470 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.157 53.050 0.178 0.000 0.885 245 N CB 0.000 38.667 38.487 0.300 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667