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 1g36_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 0.000 176.111 176.117 -0.009 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.231 124.151 119.914 0.010 0.000 2.394 17 V HA 0.674 4.834 4.120 0.067 0.000 0.282 17 V C 1.136 177.237 176.094 0.011 0.000 1.031 17 V CA 0.508 62.810 62.300 0.005 0.000 0.881 17 V CB 1.202 33.033 31.823 0.013 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.451 18 G N 3.603 112.403 108.800 0.000 0.000 2.147 18 G HA2 -0.148 3.852 3.960 0.067 0.000 0.244 18 G HA3 -0.148 3.852 3.960 0.067 0.000 0.244 18 G C 0.470 175.382 174.900 0.020 0.000 1.005 18 G CA 0.214 45.313 45.100 -0.001 0.000 0.713 18 G HN 1.277 nan 8.290 nan 0.000 0.515 19 G N -0.722 108.086 108.800 0.014 0.000 2.641 19 G HA2 0.873 4.873 3.960 0.067 0.000 0.239 19 G HA3 0.873 4.873 3.960 0.067 0.000 0.239 19 G C -0.343 174.607 174.900 0.084 0.000 1.402 19 G CA -0.391 44.719 45.100 0.016 0.000 1.046 19 G HN 1.338 nan 8.290 nan 0.000 0.565 20 Y N -3.239 117.044 120.300 -0.028 0.000 2.588 20 Y HA 0.657 5.249 4.550 0.069 0.000 0.343 20 Y C -0.161 175.714 175.900 -0.041 0.000 1.065 20 Y CA -1.396 56.686 58.100 -0.030 0.000 1.038 20 Y CB 0.564 39.009 38.460 -0.025 0.000 1.297 20 Y HN 0.418 nan 8.280 nan 0.000 0.467 21 T N 1.767 116.377 114.554 0.092 0.000 2.817 21 T HA 0.044 4.434 4.350 0.067 0.000 0.295 21 T C 0.879 175.607 174.700 0.046 0.000 0.958 21 T CA -0.122 61.982 62.100 0.006 0.000 1.157 21 T CB 0.166 69.062 68.868 0.046 0.000 0.898 21 T HN 0.922 nan 8.240 nan 0.000 0.536 22 c N 2.703 121.233 118.600 -0.117 0.000 2.413 22 c HA 0.319 4.929 4.570 0.067 0.000 0.276 22 c C 1.703 175.814 174.090 0.033 0.000 1.236 22 c CA 0.477 56.765 56.329 -0.067 0.000 1.735 22 c CB -1.649 40.751 42.510 -0.184 0.000 2.031 22 c HN 1.253 nan 8.230 nan 0.000 0.474 23 G N -0.687 108.115 108.800 0.003 0.000 2.885 23 G HA2 0.427 4.427 3.960 0.067 0.000 0.685 23 G HA3 0.427 4.427 3.960 0.067 0.000 0.685 23 G C -0.466 174.434 174.900 -0.001 0.000 1.216 23 G CA -0.489 44.623 45.100 0.019 0.000 0.790 23 G HN 1.053 nan 8.290 nan 0.000 0.631 24 A N 2.413 125.241 122.820 0.013 0.000 2.580 24 A HA 0.453 4.813 4.320 0.067 0.000 0.244 24 A C 1.524 179.111 177.584 0.006 0.000 1.045 24 A CA 1.194 53.242 52.037 0.018 0.000 0.761 24 A CB -0.178 18.839 19.000 0.029 0.000 0.962 24 A HN 2.022 nan 8.150 nan 0.000 0.512 25 N N 0.893 119.593 118.700 0.000 0.000 2.714 25 N HA -0.204 4.576 4.740 0.067 0.000 0.250 25 N C 0.886 176.376 175.510 -0.034 0.000 1.117 25 N CA 1.605 54.647 53.050 -0.013 0.000 0.719 25 N CB -1.751 36.740 38.487 0.007 0.000 1.081 25 N HN 1.071 nan 8.380 nan 0.000 0.557 26 T N -3.900 110.625 114.554 -0.049 0.000 3.113 26 T HA 0.216 4.606 4.350 0.067 0.000 0.256 26 T C 0.836 175.481 174.700 -0.093 0.000 1.131 26 T CA 0.386 62.462 62.100 -0.041 0.000 1.074 26 T CB 0.441 69.301 68.868 -0.013 0.000 0.944 26 T HN 0.040 nan 8.240 nan 0.000 0.516 27 V N 3.615 123.411 119.914 -0.196 0.000 2.313 27 V HA 0.292 4.452 4.120 0.067 0.000 0.262 27 V C -1.592 174.208 176.094 -0.490 0.000 1.011 27 V CA -1.676 60.357 62.300 -0.446 0.000 0.858 27 V CB 1.209 32.736 31.823 -0.494 0.000 1.104 27 V HN 0.158 nan 8.190 nan 0.000 0.456 28 P HA -0.157 nan 4.420 nan 0.000 0.225 28 P C 0.998 178.257 177.300 -0.069 0.000 1.148 28 P CA 1.327 64.358 63.100 -0.116 0.000 0.779 28 P CB 0.082 31.789 31.700 0.011 0.000 0.780 29 Y N -1.434 118.891 120.300 0.042 0.000 2.482 29 Y HA 0.395 4.990 4.550 0.075 0.000 0.270 29 Y C 1.199 177.137 175.900 0.063 0.000 1.152 29 Y CA -1.122 57.009 58.100 0.052 0.000 1.292 29 Y CB -1.303 37.183 38.460 0.044 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.004 121.667 119.800 -0.228 0.000 2.313 30 Q HA 0.439 4.819 4.340 0.067 0.000 0.266 30 Q C -1.162 174.917 176.000 0.132 0.000 0.989 30 Q CA -0.118 55.655 55.803 -0.050 0.000 0.890 30 Q CB 1.087 29.690 28.738 -0.226 0.000 1.200 30 Q HN 0.242 nan 8.270 nan 0.000 0.396 31 V N 3.060 123.096 119.914 0.204 0.000 2.864 31 V HA 0.599 4.759 4.120 0.067 0.000 0.314 31 V C -0.802 175.448 176.094 0.260 0.000 1.073 31 V CA -0.770 61.646 62.300 0.193 0.000 0.956 31 V CB 2.300 34.188 31.823 0.110 0.000 1.023 31 V HN 0.821 nan 8.190 nan 0.000 0.435 32 S N 3.662 119.414 115.700 0.086 0.000 2.478 32 S HA 0.667 5.177 4.470 0.067 0.000 0.312 32 S C -0.927 173.540 174.600 -0.222 0.000 1.094 32 S CA -0.602 57.571 58.200 -0.044 0.000 1.081 32 S CB 0.544 63.492 63.200 -0.421 0.000 1.007 32 S HN 0.540 nan 8.310 nan 0.000 0.475 33 L N 5.506 126.467 121.223 -0.436 0.000 2.265 33 L HA 0.513 4.893 4.340 0.067 0.000 0.288 33 L C 0.633 176.983 176.870 -0.866 0.000 1.058 33 L CA -0.580 53.835 54.840 -0.709 0.000 0.809 33 L CB 0.799 42.219 42.059 -1.065 0.000 1.179 33 L HN 0.659 nan 8.230 nan 0.000 0.429 38 G N 0.585 109.279 108.800 -0.177 0.000 2.176 38 G HA2 -0.076 3.924 3.960 0.067 0.000 0.232 38 G HA3 -0.076 3.924 3.960 0.067 0.000 0.232 38 G C -0.176 174.803 174.900 0.133 0.000 0.986 38 G CA 0.714 45.815 45.100 0.002 0.000 0.643 38 G HN 2.132 nan 8.290 nan 0.000 0.522 39 Y N -2.840 117.432 120.300 -0.047 0.000 2.687 39 Y HA 0.655 5.240 4.550 0.058 0.000 0.338 39 Y C -0.601 175.297 175.900 -0.003 0.000 1.189 39 Y CA -1.450 56.624 58.100 -0.043 0.000 1.097 39 Y CB 0.054 38.486 38.460 -0.047 0.000 1.342 39 Y HN 0.498 nan 8.280 nan 0.000 0.461 40 H N 2.624 121.640 119.070 -0.091 0.000 2.767 40 H HA 0.393 5.002 4.556 0.089 0.000 0.316 40 H C -0.074 175.245 175.328 -0.015 0.000 1.059 40 H CA 0.180 56.104 56.048 -0.207 0.000 1.461 40 H CB 0.602 30.205 29.762 -0.266 0.000 1.475 40 H HN 0.659 nan 8.280 nan 0.000 0.531 41 F N 1.008 120.517 119.950 -0.735 0.000 2.834 41 F HA 0.448 5.015 4.527 0.068 0.000 0.332 41 F C -0.453 175.073 175.800 -0.456 0.000 1.056 41 F CA -0.682 57.055 58.000 -0.439 0.000 1.178 41 F CB 0.085 38.921 39.000 -0.273 0.000 1.037 41 F HN 0.456 nan 8.300 nan 0.000 0.580 42 c N 0.552 118.475 118.600 -1.128 0.000 3.312 42 c HA 0.756 5.366 4.570 0.067 0.000 0.332 42 c C 0.589 174.455 174.090 -0.373 0.000 1.340 42 c CA -0.577 55.416 56.329 -0.560 0.000 1.265 42 c CB 1.164 43.423 42.510 -0.418 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.111 108.679 108.800 -0.016 0.000 2.613 43 G HA2 0.837 4.837 3.960 0.067 0.000 0.303 43 G HA3 0.837 4.837 3.960 0.067 0.000 0.303 43 G C -0.302 174.625 174.900 0.045 0.000 1.312 43 G CA 0.165 45.355 45.100 0.150 0.000 1.036 43 G HN 1.453 nan 8.290 nan 0.000 0.513 44 G N -1.850 107.012 108.800 0.104 0.000 2.559 44 G HA2 0.525 4.525 3.960 0.067 0.000 0.291 44 G HA3 0.525 4.525 3.960 0.067 0.000 0.291 44 G C -1.397 173.590 174.900 0.144 0.000 1.424 44 G CA -0.304 44.848 45.100 0.087 0.000 0.786 44 G HN 0.877 nan 8.290 nan 0.000 0.485 45 S N -0.629 115.161 115.700 0.151 0.000 2.532 45 S HA 0.531 5.041 4.470 0.067 0.000 0.299 45 S C -0.850 173.855 174.600 0.176 0.000 1.105 45 S CA -0.504 57.819 58.200 0.204 0.000 1.018 45 S CB 1.741 65.050 63.200 0.182 0.000 1.021 45 S HN 0.750 nan 8.310 nan 0.000 0.483 46 L N 4.907 126.251 121.223 0.200 0.000 2.313 46 L HA 0.451 4.831 4.340 0.067 0.000 0.282 46 L C 0.630 177.589 176.870 0.149 0.000 1.092 46 L CA 0.182 55.122 54.840 0.167 0.000 0.831 46 L CB 0.123 42.278 42.059 0.160 0.000 1.159 46 L HN 0.823 nan 8.230 nan 0.000 0.442 47 I N 1.073 121.728 120.570 0.141 0.000 3.854 47 I HA 0.408 4.618 4.170 0.067 0.000 0.312 47 I C -0.090 176.087 176.117 0.101 0.000 1.273 47 I CA -0.125 61.236 61.300 0.102 0.000 1.298 47 I CB -0.052 37.995 38.000 0.079 0.000 1.071 47 I HN 0.694 nan 8.210 nan 0.000 0.428 48 N N -0.270 118.516 118.700 0.144 0.000 3.179 48 N HA 0.101 4.881 4.740 0.067 0.000 0.250 48 N C 0.417 176.013 175.510 0.143 0.000 1.507 48 N CA -0.069 53.062 53.050 0.136 0.000 0.883 48 N CB 0.594 39.167 38.487 0.144 0.000 1.435 48 N HN -0.092 nan 8.380 nan 0.000 0.532 49 S N -1.609 114.161 115.700 0.117 0.000 2.442 49 S HA -0.173 4.337 4.470 0.067 0.000 0.236 49 S C 0.960 175.598 174.600 0.064 0.000 1.007 49 S CA 1.393 59.643 58.200 0.084 0.000 0.965 49 S CB -0.379 62.859 63.200 0.062 0.000 0.773 49 S HN 0.671 nan 8.310 nan 0.000 0.504 50 Q N -1.120 118.737 119.800 0.095 0.000 2.127 50 Q HA 0.310 4.690 4.340 0.067 0.000 0.222 50 Q C -1.460 174.406 176.000 -0.223 0.000 0.794 50 Q CA -0.405 55.356 55.803 -0.069 0.000 1.010 50 Q CB 0.729 29.390 28.738 -0.129 0.000 1.170 50 Q HN 0.643 nan 8.270 nan 0.000 0.479 51 W N -0.193 121.116 121.300 0.014 0.000 2.883 51 W HA 0.577 5.276 4.660 0.066 0.000 0.335 51 W C -0.917 175.617 176.519 0.027 0.000 1.083 51 W CA -0.646 56.706 57.345 0.013 0.000 1.233 51 W CB 1.529 30.988 29.460 -0.002 0.000 1.412 51 W HN -0.332 nan 8.180 nan 0.000 0.490 52 V N 3.424 123.505 119.914 0.279 0.000 2.680 52 V HA 0.574 4.734 4.120 0.067 0.000 0.309 52 V C -0.892 175.321 176.094 0.199 0.000 1.052 52 V CA -1.186 61.226 62.300 0.187 0.000 0.908 52 V CB 1.937 33.825 31.823 0.108 0.000 1.001 52 V HN 0.320 nan 8.190 nan 0.000 0.431 53 V N 3.797 123.806 119.914 0.157 0.000 2.513 53 V HA 0.873 5.033 4.120 0.067 0.000 0.299 53 V C -0.063 176.091 176.094 0.100 0.000 1.035 53 V CA 0.495 62.879 62.300 0.140 0.000 0.889 53 V CB 1.895 33.794 31.823 0.128 0.000 0.988 53 V HN 1.050 nan 8.190 nan 0.000 0.440 54 S N 4.358 120.104 115.700 0.076 0.000 2.880 54 S HA 0.884 5.394 4.470 0.067 0.000 0.308 54 S C -0.577 174.012 174.600 -0.018 0.000 1.195 54 S CA -0.004 58.211 58.200 0.024 0.000 0.866 54 S CB 1.607 64.806 63.200 -0.001 0.000 1.254 54 S HN 1.494 nan 8.310 nan 0.000 0.571 55 A N 0.581 123.347 122.820 -0.090 0.000 2.306 55 A HA 0.761 5.121 4.320 0.067 0.000 0.314 55 A C 1.147 178.602 177.584 -0.215 0.000 1.164 55 A CA 0.134 52.075 52.037 -0.160 0.000 0.822 55 A CB 0.523 19.376 19.000 -0.245 0.000 1.130 55 A HN 1.347 nan 8.150 nan 0.000 0.496 56 A N 1.138 123.774 122.820 -0.306 0.000 1.940 56 A HA -0.181 4.179 4.320 0.067 0.000 0.219 56 A C 1.752 179.107 177.584 -0.381 0.000 1.176 56 A CA 1.846 53.589 52.037 -0.490 0.000 0.631 56 A CB -1.021 17.285 19.000 -1.158 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -2.218 116.674 119.070 -0.296 0.000 2.559 57 H HA 0.001 4.597 4.556 0.066 0.000 0.273 57 H C 1.263 176.636 175.328 0.075 0.000 1.000 57 H CA 1.183 57.223 56.048 -0.012 0.000 1.195 57 H CB -0.538 29.286 29.762 0.103 0.000 1.368 57 H HN 0.406 nan 8.280 nan 0.000 0.592 58 c N 0.828 119.318 118.600 -0.184 0.000 2.697 58 c HA 0.084 4.694 4.570 0.067 0.000 0.267 58 c C 0.831 174.993 174.090 0.119 0.000 1.278 58 c CA -0.665 55.655 56.329 -0.015 0.000 1.708 58 c CB -1.950 40.513 42.510 -0.079 0.000 1.860 58 c HN 0.567 nan 8.230 nan 0.000 0.589 59 Y N 3.365 123.665 120.300 -0.001 0.000 2.712 59 Y HA 0.293 4.885 4.550 0.069 0.000 0.333 59 Y C 0.357 176.246 175.900 -0.018 0.000 1.225 59 Y CA 0.948 59.054 58.100 0.011 0.000 1.499 59 Y CB 0.137 38.595 38.460 -0.002 0.000 1.288 59 Y HN 0.353 nan 8.280 nan 0.000 0.575 60 K N 3.316 122.974 120.400 -1.235 0.000 2.660 60 K HA 0.382 4.742 4.320 0.067 0.000 0.285 60 K C -1.561 174.523 176.600 -0.859 0.000 0.997 60 K CA -0.417 55.320 56.287 -0.916 0.000 0.861 60 K CB 0.855 32.974 32.500 -0.635 0.000 1.469 60 K HN 0.706 nan 8.250 nan 0.000 0.395 61 S N 0.062 115.459 115.700 -0.505 0.000 2.672 61 S HA 0.632 5.142 4.470 0.067 0.000 0.276 61 S C 0.733 175.205 174.600 -0.213 0.000 1.207 61 S CA 0.278 58.312 58.200 -0.276 0.000 1.002 61 S CB 1.114 64.239 63.200 -0.125 0.000 0.998 61 S HN 1.520 nan 8.310 nan 0.000 0.542 62 G N 0.535 109.255 108.800 -0.134 0.000 2.289 62 G HA2 -0.190 3.810 3.960 0.067 0.000 0.280 62 G HA3 -0.190 3.810 3.960 0.067 0.000 0.280 62 G C -0.281 174.553 174.900 -0.110 0.000 1.089 62 G CA -0.002 45.031 45.100 -0.111 0.000 0.939 62 G HN 0.789 nan 8.290 nan 0.000 0.499 63 I N 0.112 120.633 120.570 -0.082 0.000 2.331 63 I HA 0.349 4.559 4.170 0.067 0.000 0.292 63 I C 0.542 176.624 176.117 -0.059 0.000 0.998 63 I CA -0.393 60.890 61.300 -0.028 0.000 1.267 63 I CB 1.693 39.701 38.000 0.013 0.000 1.386 63 I HN 0.311 nan 8.210 nan 0.000 0.476 64 Q N 6.009 125.756 119.800 -0.088 0.000 2.322 64 Q HA 0.452 4.832 4.340 0.067 0.000 0.265 64 Q C -1.562 174.341 176.000 -0.161 0.000 0.985 64 Q CA -0.696 55.032 55.803 -0.125 0.000 0.849 64 Q CB 2.103 30.735 28.738 -0.177 0.000 1.274 64 Q HN 0.484 nan 8.270 nan 0.000 0.449 65 V N 5.101 124.948 119.914 -0.112 0.000 2.432 65 V HA 0.380 4.540 4.120 0.067 0.000 0.275 65 V C -0.091 175.958 176.094 -0.074 0.000 1.043 65 V CA -0.303 61.938 62.300 -0.098 0.000 0.925 65 V CB 1.109 32.904 31.823 -0.047 0.000 0.985 65 V HN 0.721 nan 8.190 nan 0.000 0.466 66 R N 5.503 125.938 120.500 -0.108 0.000 2.275 66 R HA 0.537 4.917 4.340 0.067 0.000 0.326 66 R C -1.033 175.303 176.300 0.060 0.000 0.973 66 R CA -0.681 55.399 56.100 -0.033 0.000 0.854 66 R CB 1.099 31.240 30.300 -0.266 0.000 1.156 66 R HN 0.452 nan 8.270 nan 0.000 0.487 70 E N 0.266 120.568 120.200 0.171 0.000 2.313 70 E HA 0.446 4.836 4.350 0.067 0.000 0.272 70 E C 0.021 176.808 176.600 0.312 0.000 1.038 70 E CA -0.283 56.237 56.400 0.200 0.000 0.863 70 E CB 2.644 32.408 29.700 0.107 0.000 1.060 70 E HN 0.191 nan 8.360 nan 0.000 0.402 71 D N 0.394 120.950 120.400 0.260 0.000 3.045 71 D HA -0.058 4.622 4.640 0.067 0.000 0.196 71 D C -0.192 176.306 176.300 0.330 0.000 1.520 71 D CA -0.110 54.059 54.000 0.280 0.000 1.466 71 D CB 0.217 41.099 40.800 0.136 0.000 1.152 71 D HN 0.236 nan 8.370 nan 0.000 0.254 72 N N 1.303 120.105 118.700 0.172 0.000 2.401 72 N HA 0.086 4.866 4.740 0.067 0.000 0.255 72 N C 1.182 176.708 175.510 0.028 0.000 1.110 72 N CA -0.058 53.064 53.050 0.120 0.000 0.949 72 N CB 0.572 39.105 38.487 0.076 0.000 1.110 72 N HN 0.449 nan 8.380 nan 0.000 0.490 73 I N 0.337 120.848 120.570 -0.098 0.000 3.291 73 I HA 0.047 4.257 4.170 0.067 0.000 0.279 73 I C 0.489 176.522 176.117 -0.140 0.000 1.294 73 I CA 0.493 61.627 61.300 -0.276 0.000 1.428 73 I CB -0.060 37.525 38.000 -0.692 0.000 1.070 73 I HN 0.225 nan 8.210 nan 0.000 0.478 74 N N 0.891 119.557 118.700 -0.056 0.000 2.254 74 N HA 0.234 5.014 4.740 0.067 0.000 0.190 74 N C -0.050 175.466 175.510 0.011 0.000 1.107 74 N CA 0.318 53.356 53.050 -0.019 0.000 0.869 74 N CB 1.756 40.241 38.487 -0.003 0.000 0.983 74 N HN 0.194 nan 8.380 nan 0.000 0.487 75 V N 1.161 121.088 119.914 0.022 0.000 2.735 75 V HA 0.324 4.484 4.120 0.067 0.000 0.310 75 V C -0.086 176.033 176.094 0.042 0.000 1.061 75 V CA -0.835 61.484 62.300 0.032 0.000 0.913 75 V CB 2.963 34.803 31.823 0.029 0.000 1.005 75 V HN -0.290 nan 8.190 nan 0.000 0.428 76 V N 3.987 123.923 119.914 0.036 0.000 2.372 76 V HA 0.248 4.408 4.120 0.067 0.000 0.261 76 V C 0.836 176.931 176.094 0.001 0.000 1.055 76 V CA 0.130 62.440 62.300 0.017 0.000 0.930 76 V CB 0.670 32.486 31.823 -0.012 0.000 1.031 76 V HN 1.040 nan 8.190 nan 0.000 0.479 77 E N 3.557 123.760 120.200 0.005 0.000 2.476 77 E HA 0.438 4.828 4.350 0.067 0.000 0.199 77 E C 0.914 177.510 176.600 -0.007 0.000 1.021 77 E CA 0.418 56.821 56.400 0.005 0.000 0.907 77 E CB 0.920 30.633 29.700 0.021 0.000 0.974 77 E HN 0.895 nan 8.360 nan 0.000 0.489 78 G N 1.462 110.247 108.800 -0.025 0.000 2.617 78 G HA2 -0.152 3.848 3.960 0.067 0.000 0.686 78 G HA3 -0.152 3.848 3.960 0.067 0.000 0.686 78 G C -0.113 174.772 174.900 -0.026 0.000 1.214 78 G CA -0.444 44.635 45.100 -0.035 0.000 0.796 78 G HN 0.051 nan 8.290 nan 0.000 0.654 79 N N -1.517 117.161 118.700 -0.036 0.000 2.980 79 N HA -0.141 4.639 4.740 0.067 0.000 0.219 79 N C 0.427 175.924 175.510 -0.021 0.000 0.883 79 N CA 2.019 55.057 53.050 -0.020 0.000 1.018 79 N CB -0.854 37.635 38.487 0.004 0.000 1.041 79 N HN 0.921 nan 8.380 nan 0.000 0.592 80 E N 1.185 121.350 120.200 -0.058 0.000 2.366 80 E HA 0.362 4.752 4.350 0.067 0.000 0.266 80 E C 0.091 176.613 176.600 -0.130 0.000 1.051 80 E CA 0.369 56.733 56.400 -0.059 0.000 0.884 80 E CB 0.693 30.315 29.700 -0.129 0.000 1.006 80 E HN 0.114 nan 8.360 nan 0.000 0.417 81 Q N 1.787 121.586 119.800 -0.003 0.000 2.275 81 Q HA 0.341 4.721 4.340 0.067 0.000 0.266 81 Q C -1.343 174.807 176.000 0.249 0.000 1.002 81 Q CA -0.606 55.202 55.803 0.008 0.000 0.761 81 Q CB 1.222 29.979 28.738 0.031 0.000 1.255 81 Q HN 0.369 nan 8.270 nan 0.000 0.446 82 F N 3.538 123.468 119.950 -0.033 0.000 2.385 82 F HA 0.549 5.107 4.527 0.052 0.000 0.360 82 F C 0.067 175.842 175.800 -0.041 0.000 1.122 82 F CA -1.206 56.768 58.000 -0.043 0.000 1.090 82 F CB 0.660 39.633 39.000 -0.045 0.000 1.150 82 F HN 0.340 nan 8.300 nan 0.000 0.472 83 I N 2.102 122.749 120.570 0.129 0.000 2.499 83 I HA 0.257 4.467 4.170 0.067 0.000 0.288 83 I C -0.074 176.042 176.117 -0.002 0.000 1.048 83 I CA -0.582 60.746 61.300 0.046 0.000 1.062 83 I CB 2.167 40.177 38.000 0.018 0.000 1.238 83 I HN 0.320 nan 8.210 nan 0.000 0.426 84 S N 3.590 119.281 115.700 -0.014 0.000 2.585 84 S HA 0.481 4.991 4.470 0.067 0.000 0.273 84 S C 0.283 174.849 174.600 -0.057 0.000 1.339 84 S CA -0.643 57.534 58.200 -0.038 0.000 1.028 84 S CB 1.254 64.434 63.200 -0.033 0.000 0.906 84 S HN 0.690 nan 8.310 nan 0.000 0.528 85 A N 1.716 124.499 122.820 -0.061 0.000 2.366 85 A HA 0.443 4.804 4.320 0.067 0.000 0.272 85 A C 1.192 178.732 177.584 -0.074 0.000 1.135 85 A CA -0.400 51.592 52.037 -0.075 0.000 0.804 85 A CB 0.200 19.169 19.000 -0.051 0.000 1.064 85 A HN 0.883 nan 8.150 nan 0.000 0.499 86 S N 1.405 117.041 115.700 -0.106 0.000 2.458 86 S HA 0.145 4.656 4.470 0.067 0.000 0.223 86 S C 0.485 175.048 174.600 -0.062 0.000 1.019 86 S CA 0.656 58.803 58.200 -0.087 0.000 0.937 86 S CB -0.315 62.818 63.200 -0.112 0.000 0.788 86 S HN 0.911 nan 8.310 nan 0.000 0.511 87 K N -0.097 120.261 120.400 -0.071 0.000 2.572 87 K HA 0.530 4.890 4.320 0.067 0.000 0.263 87 K C -1.870 174.753 176.600 0.038 0.000 0.932 87 K CA -0.631 55.654 56.287 -0.003 0.000 0.838 87 K CB 1.366 33.865 32.500 -0.001 0.000 1.366 87 K HN -0.066 nan 8.250 nan 0.000 0.425 88 S N 2.681 118.462 115.700 0.135 0.000 2.552 88 S HA 0.487 4.997 4.470 0.067 0.000 0.314 88 S C -0.358 174.361 174.600 0.198 0.000 1.099 88 S CA -0.791 57.533 58.200 0.206 0.000 1.070 88 S CB 0.470 63.869 63.200 0.330 0.000 0.998 88 S HN 0.487 nan 8.310 nan 0.000 0.474 89 I N 3.356 124.053 120.570 0.211 0.000 2.337 89 I HA 0.278 4.488 4.170 0.067 0.000 0.285 89 I C -0.395 175.862 176.117 0.233 0.000 1.041 89 I CA -0.694 60.725 61.300 0.199 0.000 1.199 89 I CB 1.032 39.163 38.000 0.219 0.000 1.370 89 I HN 0.250 nan 8.210 nan 0.000 0.470 90 V N 5.624 125.605 119.914 0.111 0.000 2.614 90 V HA 0.036 4.196 4.120 0.067 0.000 0.291 90 V C 0.780 176.966 176.094 0.153 0.000 1.049 90 V CA -0.404 61.938 62.300 0.069 0.000 1.038 90 V CB 0.861 32.628 31.823 -0.093 0.000 0.980 90 V HN 0.591 nan 8.190 nan 0.000 0.481 91 H N 7.189 126.250 119.070 -0.014 0.000 3.125 91 H HA 0.009 4.605 4.556 0.066 0.000 0.310 91 H C -1.688 173.622 175.328 -0.030 0.000 0.980 91 H CA -0.960 54.963 56.048 -0.208 0.000 1.422 91 H CB 1.443 30.880 29.762 -0.541 0.000 1.432 91 H HN 0.420 nan 8.280 nan 0.000 0.577 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C 0.682 178.035 177.300 0.087 0.000 1.146 92 P CA 1.239 64.333 63.100 -0.011 0.000 0.813 92 P CB 0.395 32.065 31.700 -0.050 0.000 0.778 93 S N -2.747 113.104 115.700 0.251 0.000 2.572 93 S HA 0.091 4.601 4.470 0.067 0.000 0.228 93 S C 0.167 174.869 174.600 0.169 0.000 0.963 93 S CA -0.546 57.779 58.200 0.209 0.000 0.939 93 S CB -0.775 62.548 63.200 0.206 0.000 0.804 93 S HN 0.130 nan 8.310 nan 0.000 0.480 94 Y N 3.888 124.232 120.300 0.073 0.000 2.620 94 Y HA 0.236 4.827 4.550 0.068 0.000 0.330 94 Y C 0.081 175.973 175.900 -0.014 0.000 1.186 94 Y CA -0.523 57.574 58.100 -0.005 0.000 1.467 94 Y CB 0.188 38.649 38.460 0.002 0.000 1.262 94 Y HN 0.051 nan 8.280 nan 0.000 0.550 95 N N 3.687 122.030 118.700 -0.595 0.000 2.479 95 N HA 0.079 4.859 4.740 0.067 0.000 0.261 95 N C 0.239 175.225 175.510 -0.873 0.000 0.979 95 N CA 0.247 52.951 53.050 -0.576 0.000 0.930 95 N CB 1.409 39.727 38.487 -0.281 0.000 1.172 95 N HN 0.783 nan 8.380 nan 0.000 0.499 96 S N 2.863 118.058 115.700 -0.841 0.000 2.474 96 S HA -0.063 4.447 4.470 0.067 0.000 0.235 96 S C 1.067 175.481 174.600 -0.309 0.000 0.997 96 S CA 0.784 58.648 58.200 -0.561 0.000 0.949 96 S CB -0.170 62.873 63.200 -0.261 0.000 0.766 96 S HN 0.647 nan 8.310 nan 0.000 0.517 97 N N 1.141 119.671 118.700 -0.284 0.000 2.368 97 N HA 0.012 4.792 4.740 0.067 0.000 0.176 97 N C 1.721 177.072 175.510 -0.264 0.000 1.021 97 N CA 1.351 54.265 53.050 -0.226 0.000 0.888 97 N CB -0.016 38.368 38.487 -0.172 0.000 0.995 97 N HN 0.711 nan 8.380 nan 0.000 0.437 98 T N -1.970 112.422 114.554 -0.271 0.000 3.014 98 T HA 0.254 4.644 4.350 0.067 0.000 0.250 98 T C 0.841 175.356 174.700 -0.309 0.000 1.060 98 T CA -0.162 61.774 62.100 -0.274 0.000 1.040 98 T CB 0.173 68.935 68.868 -0.178 0.000 0.971 98 T HN 0.099 nan 8.240 nan 0.000 0.497 99 L N 0.207 121.273 121.223 -0.262 0.000 4.496 99 L HA -0.160 4.220 4.340 0.067 0.000 0.419 99 L C 0.059 176.960 176.870 0.052 0.000 1.139 99 L CA 0.154 54.942 54.840 -0.087 0.000 0.975 99 L CB -2.312 39.611 42.059 -0.226 0.000 2.099 99 L HN 0.432 nan 8.230 nan 0.000 0.818 100 N N 1.567 120.255 118.700 -0.021 0.000 2.518 100 N HA 0.186 4.966 4.740 0.067 0.000 0.266 100 N C 0.622 176.181 175.510 0.083 0.000 1.196 100 N CA 1.018 54.089 53.050 0.035 0.000 0.947 100 N CB 0.273 38.752 38.487 -0.013 0.000 1.098 100 N HN 0.277 nan 8.380 nan 0.000 0.450 101 N N 0.348 119.083 118.700 0.059 0.000 2.758 101 N HA -0.213 4.567 4.740 0.067 0.000 0.248 101 N C -1.562 173.915 175.510 -0.056 0.000 1.076 101 N CA 0.423 53.406 53.050 -0.111 0.000 0.696 101 N CB -0.962 37.354 38.487 -0.285 0.000 0.979 101 N HN 0.584 nan 8.380 nan 0.000 0.550 102 D N 1.312 121.722 120.400 0.016 0.000 2.551 102 D HA 0.367 5.047 4.640 0.067 0.000 0.223 102 D C -0.447 175.740 176.300 -0.188 0.000 1.144 102 D CA 0.182 54.166 54.000 -0.028 0.000 1.025 102 D CB 0.023 40.920 40.800 0.162 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 1.984 122.378 120.570 -0.294 0.000 2.752 103 I HA 0.433 4.643 4.170 0.067 0.000 0.295 103 I C -1.802 174.261 176.117 -0.090 0.000 1.219 103 I CA -0.900 60.258 61.300 -0.237 0.000 1.030 103 I CB 1.777 39.496 38.000 -0.467 0.000 1.259 103 I HN 0.141 nan 8.210 nan 0.000 0.423 104 M N 7.137 126.762 119.600 0.042 0.000 2.433 104 M HA 0.518 5.038 4.480 0.067 0.000 0.290 104 M C -2.344 174.088 176.300 0.221 0.000 1.173 104 M CA -0.683 54.709 55.300 0.154 0.000 0.905 104 M CB 2.008 34.656 32.600 0.079 0.000 1.692 104 M HN 0.470 nan 8.290 nan 0.000 0.462 105 L N 4.875 126.272 121.223 0.290 0.000 2.329 105 L HA 0.647 5.027 4.340 0.067 0.000 0.279 105 L C -0.935 176.131 176.870 0.327 0.000 1.014 105 L CA -0.292 54.733 54.840 0.309 0.000 0.814 105 L CB 1.784 43.997 42.059 0.258 0.000 1.257 105 L HN 0.659 nan 8.230 nan 0.000 0.424 106 I N 3.243 123.988 120.570 0.291 0.000 2.436 106 I HA 0.361 4.571 4.170 0.067 0.000 0.289 106 I C -0.073 176.002 176.117 -0.070 0.000 1.010 106 I CA -0.739 60.632 61.300 0.119 0.000 1.098 106 I CB 1.722 39.759 38.000 0.062 0.000 1.266 106 I HN 0.464 nan 8.210 nan 0.000 0.434 107 K N 7.035 127.194 120.400 -0.403 0.000 2.211 107 K HA 0.539 4.899 4.320 0.067 0.000 0.275 107 K C -0.837 175.472 176.600 -0.484 0.000 1.024 107 K CA -0.578 55.134 56.287 -0.958 0.000 0.887 107 K CB 1.006 32.750 32.500 -1.260 0.000 1.084 107 K HN 0.553 nan 8.250 nan 0.000 0.463 108 L N 4.337 125.303 121.223 -0.428 0.000 2.395 108 L HA 0.148 4.528 4.340 0.067 0.000 0.269 108 L C 1.629 178.376 176.870 -0.205 0.000 1.133 108 L CA -0.125 54.578 54.840 -0.229 0.000 0.812 108 L CB 0.863 42.831 42.059 -0.152 0.000 1.125 108 L HN 0.766 nan 8.230 nan 0.000 0.452 109 K N 0.802 121.125 120.400 -0.129 0.000 2.103 109 K HA -0.074 4.286 4.320 0.067 0.000 0.207 109 K C 0.090 176.640 176.600 -0.084 0.000 1.048 109 K CA 0.972 57.200 56.287 -0.098 0.000 0.930 109 K CB 0.272 32.735 32.500 -0.063 0.000 0.716 109 K HN 0.708 nan 8.250 nan 0.000 0.444 110 S N -1.111 114.545 115.700 -0.073 0.000 2.618 110 S HA 0.574 5.084 4.470 0.067 0.000 0.277 110 S C -1.262 173.307 174.600 -0.051 0.000 1.138 110 S CA -0.943 57.225 58.200 -0.053 0.000 0.844 110 S CB 1.872 65.054 63.200 -0.031 0.000 1.127 110 S HN 0.278 nan 8.310 nan 0.000 0.474 111 A N 0.987 123.787 122.820 -0.033 0.000 2.425 111 A HA 0.667 5.027 4.320 0.067 0.000 0.249 111 A C 0.530 178.112 177.584 -0.003 0.000 1.084 111 A CA -0.140 51.887 52.037 -0.016 0.000 0.781 111 A CB -0.335 18.666 19.000 0.002 0.000 1.019 111 A HN 1.169 nan 8.150 nan 0.000 0.490 112 A N 1.899 124.724 122.820 0.009 0.000 2.351 112 A HA 0.510 4.870 4.320 0.067 0.000 0.257 112 A C 0.759 178.356 177.584 0.021 0.000 1.087 112 A CA 0.197 52.246 52.037 0.019 0.000 0.798 112 A CB 0.174 19.194 19.000 0.034 0.000 1.033 112 A HN 1.256 nan 8.150 nan 0.000 0.488 113 S N 1.720 117.431 115.700 0.018 0.000 2.400 113 S HA 0.409 4.919 4.470 0.067 0.000 0.295 113 S C -0.169 174.445 174.600 0.024 0.000 1.113 113 S CA -0.474 57.735 58.200 0.016 0.000 1.064 113 S CB -0.922 62.282 63.200 0.006 0.000 0.990 113 S HN 0.475 nan 8.310 nan 0.000 0.502 114 L N 7.036 128.277 121.223 0.029 0.000 2.367 114 L HA 0.455 4.835 4.340 0.067 0.000 0.275 114 L C 0.845 177.733 176.870 0.030 0.000 1.129 114 L CA -0.350 54.512 54.840 0.036 0.000 0.839 114 L CB 0.260 42.344 42.059 0.042 0.000 1.133 114 L HN 0.777 nan 8.230 nan 0.000 0.453 115 N N 0.308 119.028 118.700 0.032 0.000 3.522 115 N HA 0.059 4.840 4.740 0.067 0.000 0.328 115 N C 0.278 175.806 175.510 0.030 0.000 1.623 115 N CA -0.578 52.487 53.050 0.026 0.000 0.812 115 N CB 1.164 39.662 38.487 0.019 0.000 2.008 115 N HN 0.260 nan 8.380 nan 0.000 0.601 116 S N -0.423 115.291 115.700 0.025 0.000 2.383 116 S HA -0.070 4.440 4.470 0.067 0.000 0.229 116 S C 1.413 176.029 174.600 0.027 0.000 1.030 116 S CA 1.328 59.544 58.200 0.026 0.000 1.002 116 S CB -0.323 62.889 63.200 0.019 0.000 0.829 116 S HN 0.508 nan 8.310 nan 0.000 0.467 117 R N -0.493 120.021 120.500 0.024 0.000 2.312 117 R HA 0.269 4.649 4.340 0.067 0.000 0.205 117 R C -0.634 175.683 176.300 0.028 0.000 0.904 117 R CA 0.110 56.223 56.100 0.021 0.000 1.052 117 R CB 0.781 31.093 30.300 0.019 0.000 1.014 117 R HN 0.188 nan 8.270 nan 0.000 0.503 118 V N 1.034 120.970 119.914 0.038 0.000 2.462 118 V HA 0.638 4.798 4.120 0.067 0.000 0.288 118 V C -0.761 175.373 176.094 0.066 0.000 1.020 118 V CA -0.764 61.566 62.300 0.052 0.000 0.857 118 V CB 1.400 33.252 31.823 0.049 0.000 1.013 118 V HN 0.191 nan 8.190 nan 0.000 0.431 119 A N 3.477 126.353 122.820 0.092 0.000 2.556 119 A HA 0.956 5.316 4.320 0.067 0.000 0.294 119 A C -0.167 177.514 177.584 0.161 0.000 1.091 119 A CA -0.359 51.745 52.037 0.112 0.000 0.704 119 A CB 2.087 21.153 19.000 0.109 0.000 1.300 119 A HN 0.964 nan 8.150 nan 0.000 0.406 120 S N 0.113 115.892 115.700 0.131 0.000 2.646 120 S HA 0.712 5.222 4.470 0.067 0.000 0.276 120 S C -0.253 174.401 174.600 0.090 0.000 1.222 120 S CA -0.369 57.907 58.200 0.128 0.000 1.014 120 S CB 1.065 64.320 63.200 0.092 0.000 0.991 120 S HN 1.212 nan 8.310 nan 0.000 0.533 121 I N 1.217 121.796 120.570 0.015 0.000 2.525 121 I HA 0.477 4.687 4.170 0.067 0.000 0.301 121 I C -0.065 175.998 176.117 -0.090 0.000 0.992 121 I CA -0.173 61.033 61.300 -0.156 0.000 1.162 121 I CB 1.921 39.604 38.000 -0.529 0.000 1.332 121 I HN 0.797 nan 8.210 nan 0.000 0.458 122 S N 6.350 121.996 115.700 -0.090 0.000 2.580 122 S HA 0.477 4.987 4.470 0.067 0.000 0.274 122 S C -0.159 174.413 174.600 -0.048 0.000 1.329 122 S CA -0.565 57.605 58.200 -0.050 0.000 1.036 122 S CB 0.442 63.618 63.200 -0.039 0.000 0.919 122 S HN 0.458 nan 8.310 nan 0.000 0.515 123 L N 4.342 125.552 121.223 -0.021 0.000 2.395 123 L HA 0.356 4.736 4.340 0.067 0.000 0.269 123 L C -1.761 175.107 176.870 -0.005 0.000 1.133 123 L CA -1.898 52.941 54.840 -0.002 0.000 0.812 123 L CB 0.342 42.408 42.059 0.012 0.000 1.125 123 L HN 0.394 nan 8.230 nan 0.000 0.452 124 P HA 0.129 nan 4.420 nan 0.000 0.274 124 P C -0.623 176.677 177.300 0.000 0.000 1.231 124 P CA -0.334 62.764 63.100 -0.004 0.000 0.790 124 P CB 1.018 32.717 31.700 -0.002 0.000 0.951 128 c N 1.899 120.474 118.600 -0.042 0.000 2.595 128 c HA 0.837 5.447 4.570 0.067 0.000 0.384 128 c C 1.411 175.442 174.090 -0.099 0.000 1.289 128 c CA 0.174 56.463 56.329 -0.067 0.000 2.372 128 c CB -0.012 42.461 42.510 -0.061 0.000 2.593 128 c HN 1.117 nan 8.230 nan 0.000 0.639 129 A N 2.350 125.075 122.820 -0.159 0.000 2.316 129 A HA 0.612 4.972 4.320 0.067 0.000 0.284 129 A C 0.456 177.929 177.584 -0.184 0.000 1.115 129 A CA -0.174 51.757 52.037 -0.177 0.000 0.812 129 A CB 0.312 19.170 19.000 -0.236 0.000 1.064 129 A HN 1.078 nan 8.150 nan 0.000 0.489 133 G N 0.287 109.046 108.800 -0.070 0.000 2.268 133 G HA2 -0.116 3.884 3.960 0.067 0.000 0.240 133 G HA3 -0.116 3.884 3.960 0.067 0.000 0.240 133 G C 0.597 175.458 174.900 -0.065 0.000 1.010 133 G CA 0.719 45.783 45.100 -0.059 0.000 0.618 133 G HN 1.815 nan 8.290 nan 0.000 0.516 134 T N 1.759 116.262 114.554 -0.085 0.000 2.908 134 T HA 0.405 4.795 4.350 0.067 0.000 0.301 134 T C 0.347 175.000 174.700 -0.080 0.000 1.019 134 T CA 0.659 62.709 62.100 -0.084 0.000 1.152 134 T CB 1.379 70.179 68.868 -0.114 0.000 0.966 134 T HN 0.456 nan 8.240 nan 0.000 0.540 135 Q N 1.675 121.444 119.800 -0.052 0.000 2.261 135 Q HA 0.453 4.833 4.340 0.067 0.000 0.252 135 Q C -0.970 175.011 176.000 -0.032 0.000 0.915 135 Q CA -0.144 55.639 55.803 -0.033 0.000 0.915 135 Q CB 0.509 29.245 28.738 -0.004 0.000 1.204 135 Q HN 0.824 nan 8.270 nan 0.000 0.421 136 c N 2.505 121.088 118.600 -0.029 0.000 2.971 136 c HA 0.672 5.282 4.570 0.067 0.000 0.310 136 c C -1.169 172.926 174.090 0.009 0.000 1.285 136 c CA -1.083 55.232 56.329 -0.023 0.000 1.593 136 c CB 1.220 43.695 42.510 -0.058 0.000 2.076 136 c HN 0.847 nan 8.230 nan 0.000 0.472 137 L N 2.337 123.576 121.223 0.026 0.000 2.296 137 L HA 0.753 5.133 4.340 0.067 0.000 0.286 137 L C -0.840 176.048 176.870 0.029 0.000 1.023 137 L CA 0.028 54.896 54.840 0.047 0.000 0.812 137 L CB 0.396 42.504 42.059 0.081 0.000 1.223 137 L HN 0.595 nan 8.230 nan 0.000 0.421 138 I N 4.211 124.784 120.570 0.005 0.000 2.474 138 I HA 0.647 4.857 4.170 0.067 0.000 0.294 138 I C -0.333 175.756 176.117 -0.046 0.000 1.005 138 I CA -0.388 60.913 61.300 0.001 0.000 1.113 138 I CB 2.029 40.036 38.000 0.013 0.000 1.289 138 I HN 0.757 nan 8.210 nan 0.000 0.436 139 S N 3.092 118.759 115.700 -0.054 0.000 2.588 139 S HA 1.010 5.520 4.470 0.067 0.000 0.275 139 S C -0.531 173.959 174.600 -0.182 0.000 1.130 139 S CA -0.725 57.370 58.200 -0.175 0.000 0.855 139 S CB 2.497 65.552 63.200 -0.242 0.000 1.116 139 S HN 1.159 nan 8.310 nan 0.000 0.472 140 G N -0.330 108.268 108.800 -0.337 0.000 2.316 140 G HA2 0.378 4.378 3.960 0.067 0.000 0.296 140 G HA3 0.378 4.378 3.960 0.067 0.000 0.296 140 G C -1.484 173.204 174.900 -0.352 0.000 1.399 140 G CA -0.812 44.118 45.100 -0.284 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.565 141 W N 1.227 122.491 121.300 -0.060 0.000 3.067 141 W HA 0.412 5.078 4.660 0.010 0.000 0.417 141 W C 1.010 177.597 176.519 0.114 0.000 1.029 141 W CA -0.138 57.136 57.345 -0.118 0.000 1.992 141 W CB 0.925 30.074 29.460 -0.518 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.117 110.131 108.800 0.357 0.000 2.621 142 G HA2 -0.047 3.953 3.960 0.067 0.000 0.271 142 G HA3 -0.047 3.953 3.960 0.067 0.000 0.271 142 G C 0.029 175.037 174.900 0.180 0.000 1.236 142 G CA -0.440 44.908 45.100 0.413 0.000 0.958 142 G HN -0.054 nan 8.290 nan 0.000 0.512 143 N N -0.680 117.975 118.700 -0.076 0.000 2.293 143 N HA -0.027 4.753 4.740 0.067 0.000 0.253 143 N C 1.499 176.907 175.510 -0.170 0.000 1.248 143 N CA 0.849 53.632 53.050 -0.446 0.000 0.845 143 N CB 0.872 39.112 38.487 -0.412 0.000 1.073 143 N HN 0.485 nan 8.380 nan 0.000 0.464 144 T N -0.512 113.941 114.554 -0.168 0.000 3.069 144 T HA 0.250 4.640 4.350 0.067 0.000 0.252 144 T C 0.262 174.924 174.700 -0.063 0.000 1.053 144 T CA 0.108 62.162 62.100 -0.076 0.000 0.964 144 T CB 0.092 68.932 68.868 -0.046 0.000 1.005 144 T HN 0.336 nan 8.240 nan 0.000 0.532 145 K N 0.713 121.062 120.400 -0.085 0.000 2.270 145 K HA 0.572 4.932 4.320 0.067 0.000 0.255 145 K C 0.401 176.979 176.600 -0.037 0.000 0.936 145 K CA -0.585 55.670 56.287 -0.052 0.000 0.809 145 K CB 2.042 34.510 32.500 -0.054 0.000 1.131 145 K HN -0.111 nan 8.250 nan 0.000 0.427 146 S N 0.426 116.117 115.700 -0.015 0.000 2.371 146 S HA -0.050 4.460 4.470 0.067 0.000 0.224 146 S C 0.384 174.985 174.600 0.000 0.000 1.029 146 S CA 0.756 58.956 58.200 -0.000 0.000 0.978 146 S CB 0.174 63.379 63.200 0.007 0.000 0.833 146 S HN 0.545 nan 8.310 nan 0.000 0.466 147 S N 0.999 116.697 115.700 -0.003 0.000 2.498 147 S HA 0.682 5.192 4.470 0.067 0.000 0.324 147 S C 0.350 174.946 174.600 -0.006 0.000 1.071 147 S CA -0.261 57.939 58.200 0.000 0.000 1.113 147 S CB 1.151 64.353 63.200 0.003 0.000 0.976 147 S HN 0.736 nan 8.310 nan 0.000 0.462 148 G N 2.412 111.209 108.800 -0.006 0.000 2.526 148 G HA2 0.012 4.012 3.960 0.067 0.000 0.250 148 G HA3 0.012 4.012 3.960 0.067 0.000 0.250 148 G C -0.861 174.020 174.900 -0.033 0.000 1.289 148 G CA -0.810 44.285 45.100 -0.008 0.000 0.947 148 G HN 0.751 nan 8.290 nan 0.000 0.517 149 T N 0.002 114.535 114.554 -0.035 0.000 2.881 149 T HA 0.718 5.109 4.350 0.067 0.000 0.290 149 T C -0.626 174.020 174.700 -0.090 0.000 1.000 149 T CA 0.328 62.373 62.100 -0.092 0.000 0.978 149 T CB 1.679 70.553 68.868 0.009 0.000 0.997 149 T HN 1.538 nan 8.240 nan 0.000 0.443 150 S N 2.458 118.029 115.700 -0.215 0.000 2.614 150 S HA 0.480 4.990 4.470 0.067 0.000 0.259 150 S C -1.810 172.681 174.600 -0.181 0.000 1.118 150 S CA -0.593 57.548 58.200 -0.100 0.000 1.065 150 S CB 0.233 63.403 63.200 -0.051 0.000 1.121 150 S HN 0.554 nan 8.310 nan 0.000 0.458 151 Y N 4.900 125.241 120.300 0.068 0.000 2.326 151 Y HA 0.505 5.086 4.550 0.051 0.000 0.337 151 Y C -1.494 174.456 175.900 0.083 0.000 1.023 151 Y CA -1.490 56.664 58.100 0.090 0.000 1.143 151 Y CB 0.990 39.514 38.460 0.107 0.000 1.183 151 Y HN 0.482 nan 8.280 nan 0.000 0.485 152 P HA 0.156 nan 4.420 nan 0.000 0.278 152 P C -0.438 176.990 177.300 0.213 0.000 1.258 152 P CA -0.274 62.931 63.100 0.174 0.000 0.811 152 P CB 1.808 33.584 31.700 0.127 0.000 1.063 153 D N -0.557 119.942 120.400 0.165 0.000 2.201 153 D HA 0.005 4.685 4.640 0.067 0.000 0.209 153 D C 0.872 177.320 176.300 0.246 0.000 0.961 153 D CA 0.999 55.088 54.000 0.149 0.000 0.861 153 D CB 0.112 40.970 40.800 0.097 0.000 0.997 153 D HN 0.283 nan 8.370 nan 0.000 0.486 154 V N -0.534 119.515 119.914 0.226 0.000 2.966 154 V HA 0.431 4.591 4.120 0.067 0.000 0.317 154 V C 0.038 176.179 176.094 0.079 0.000 1.070 154 V CA -1.244 61.196 62.300 0.232 0.000 1.008 154 V CB 1.703 33.588 31.823 0.104 0.000 1.070 154 V HN -0.107 nan 8.190 nan 0.000 0.457 155 L N 3.011 124.147 121.223 -0.146 0.000 2.462 155 L HA 0.400 4.780 4.340 0.067 0.000 0.272 155 L C 0.201 176.812 176.870 -0.430 0.000 1.166 155 L CA 0.605 55.024 54.840 -0.702 0.000 0.880 155 L CB -0.152 41.461 42.059 -0.743 0.000 1.142 155 L HN 0.735 nan 8.230 nan 0.000 0.473 156 K N 4.152 124.279 120.400 -0.454 0.000 2.156 156 K HA 0.522 4.882 4.320 0.067 0.000 0.250 156 K C -1.011 175.336 176.600 -0.422 0.000 0.955 156 K CA -0.438 55.642 56.287 -0.347 0.000 0.855 156 K CB 1.687 34.052 32.500 -0.225 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.654 119.904 118.600 -0.583 0.000 2.707 157 c HA 0.716 5.326 4.570 0.067 0.000 0.313 157 c C -0.998 172.729 174.090 -0.604 0.000 1.209 157 c CA -0.788 55.146 56.329 -0.659 0.000 1.635 157 c CB 1.396 43.347 42.510 -0.932 0.000 2.206 157 c HN 0.772 nan 8.230 nan 0.000 0.485 158 L N 2.316 123.390 121.223 -0.249 0.000 2.526 158 L HA 0.534 4.914 4.340 0.067 0.000 0.263 158 L C -1.164 175.768 176.870 0.104 0.000 0.943 158 L CA -0.189 54.649 54.840 -0.004 0.000 0.859 158 L CB 1.301 43.382 42.059 0.038 0.000 1.313 158 L HN 0.643 nan 8.230 nan 0.000 0.406 159 K N 3.683 124.211 120.400 0.213 0.000 2.213 159 K HA 0.905 5.265 4.320 0.067 0.000 0.270 159 K C -0.977 175.757 176.600 0.223 0.000 1.002 159 K CA -0.194 56.203 56.287 0.184 0.000 0.868 159 K CB 1.737 34.351 32.500 0.190 0.000 1.093 159 K HN 0.728 nan 8.250 nan 0.000 0.454 160 A N 4.123 127.001 122.820 0.097 0.000 2.549 160 A HA 0.656 5.016 4.320 0.067 0.000 0.297 160 A C -2.836 174.675 177.584 -0.122 0.000 1.061 160 A CA -1.556 50.457 52.037 -0.041 0.000 0.690 160 A CB 1.488 20.459 19.000 -0.049 0.000 1.287 160 A HN 0.467 nan 8.150 nan 0.000 0.402 161 P HA 0.521 nan 4.420 nan 0.000 0.287 161 P C -0.666 176.556 177.300 -0.131 0.000 1.270 161 P CA -0.423 62.587 63.100 -0.150 0.000 0.844 161 P CB 1.051 32.663 31.700 -0.147 0.000 1.068 162 I N 2.274 122.781 120.570 -0.106 0.000 2.471 162 I HA 0.098 4.308 4.170 0.067 0.000 0.286 162 I C 0.963 177.052 176.117 -0.046 0.000 1.079 162 I CA -0.268 60.986 61.300 -0.077 0.000 1.398 162 I CB 0.098 37.965 38.000 -0.223 0.000 1.403 162 I HN 0.117 nan 8.210 nan 0.000 0.530 163 L N 5.277 126.512 121.223 0.020 0.000 2.439 163 L HA 0.292 4.672 4.340 0.067 0.000 0.259 163 L C 0.798 177.682 176.870 0.023 0.000 1.129 163 L CA -0.578 54.269 54.840 0.012 0.000 0.803 163 L CB 1.035 43.113 42.059 0.032 0.000 1.161 163 L HN 0.667 nan 8.230 nan 0.000 0.462 164 S N -1.099 114.608 115.700 0.012 0.000 2.585 164 S HA 0.027 4.537 4.470 0.067 0.000 0.273 164 S C 0.414 175.037 174.600 0.039 0.000 1.339 164 S CA -0.590 57.618 58.200 0.014 0.000 1.028 164 S CB 1.162 64.366 63.200 0.006 0.000 0.906 164 S HN 0.635 nan 8.310 nan 0.000 0.528 165 D N 1.501 121.925 120.400 0.040 0.000 2.123 165 D HA -0.125 4.555 4.640 0.067 0.000 0.196 165 D C 2.252 178.584 176.300 0.053 0.000 0.992 165 D CA 2.015 56.049 54.000 0.057 0.000 0.833 165 D CB -0.190 40.639 40.800 0.047 0.000 0.954 165 D HN 0.728 nan 8.370 nan 0.000 0.455 166 S N -0.789 114.933 115.700 0.036 0.000 2.368 166 S HA -0.145 4.365 4.470 0.067 0.000 0.225 166 S C 2.093 176.711 174.600 0.030 0.000 1.030 166 S CA 1.198 59.416 58.200 0.031 0.000 0.999 166 S CB -0.425 62.786 63.200 0.019 0.000 0.844 166 S HN 0.050 nan 8.310 nan 0.000 0.459 167 S N 0.651 116.367 115.700 0.027 0.000 2.383 167 S HA -0.079 4.431 4.470 0.067 0.000 0.227 167 S C 2.148 176.766 174.600 0.031 0.000 1.026 167 S CA 0.887 59.098 58.200 0.019 0.000 0.981 167 S CB -0.879 62.329 63.200 0.013 0.000 0.818 167 S HN 0.748 nan 8.310 nan 0.000 0.472 168 c N 2.268 120.906 118.600 0.063 0.000 2.436 168 c HA -0.021 4.589 4.570 0.067 0.000 0.277 168 c C 2.459 176.628 174.090 0.131 0.000 1.241 168 c CA 0.958 57.353 56.329 0.109 0.000 1.721 168 c CB -1.047 41.541 42.510 0.130 0.000 2.043 168 c HN 0.528 nan 8.230 nan 0.000 0.472 169 K N 0.528 120.992 120.400 0.106 0.000 2.211 169 K HA -0.074 4.286 4.320 0.067 0.000 0.203 169 K C 2.166 178.811 176.600 0.076 0.000 1.050 169 K CA 1.596 57.949 56.287 0.110 0.000 0.945 169 K CB -0.137 32.414 32.500 0.085 0.000 0.732 169 K HN 0.459 nan 8.250 nan 0.000 0.451 170 S N 0.756 116.479 115.700 0.037 0.000 2.406 170 S HA -0.066 4.444 4.470 0.067 0.000 0.228 170 S C 2.056 176.632 174.600 -0.041 0.000 1.020 170 S CA 1.005 59.208 58.200 0.005 0.000 0.965 170 S CB -0.015 63.182 63.200 -0.005 0.000 0.798 170 S HN 0.417 nan 8.310 nan 0.000 0.488 171 A N 0.123 122.889 122.820 -0.090 0.000 1.929 171 A HA 0.079 4.439 4.320 0.067 0.000 0.216 171 A C 0.374 177.680 177.584 -0.462 0.000 1.176 171 A CA 0.913 52.766 52.037 -0.307 0.000 0.628 171 A CB -0.265 18.492 19.000 -0.405 0.000 0.816 171 A HN 0.521 nan 8.150 nan 0.000 0.444 172 Y N -0.603 119.731 120.300 0.056 0.000 2.511 172 Y HA 0.342 4.932 4.550 0.066 0.000 0.356 172 Y C -2.760 173.202 175.900 0.102 0.000 1.002 172 Y CA -3.341 54.825 58.100 0.110 0.000 1.127 172 Y CB 0.199 38.761 38.460 0.171 0.000 1.137 172 Y HN 0.099 nan 8.280 nan 0.000 0.652 173 P HA 0.062 nan 4.420 nan 0.000 0.261 173 P C 1.044 178.418 177.300 0.123 0.000 1.183 173 P CA 1.569 64.739 63.100 0.115 0.000 0.761 173 P CB 0.657 32.398 31.700 0.069 0.000 0.785 174 G N 3.189 112.051 108.800 0.104 0.000 2.168 174 G HA2 -0.333 3.667 3.960 0.067 0.000 0.263 174 G HA3 -0.333 3.667 3.960 0.067 0.000 0.263 174 G C 0.713 175.665 174.900 0.087 0.000 0.977 174 G CA 0.320 45.467 45.100 0.079 0.000 0.659 174 G HN 0.592 nan 8.290 nan 0.000 0.533 175 Q N -0.864 119.026 119.800 0.149 0.000 2.246 175 Q HA 0.355 4.735 4.340 0.067 0.000 0.222 175 Q C 0.621 176.748 176.000 0.211 0.000 0.851 175 Q CA -0.136 55.758 55.803 0.151 0.000 0.945 175 Q CB 1.033 29.903 28.738 0.219 0.000 1.122 175 Q HN 0.504 nan 8.270 nan 0.000 0.508 176 I N 2.612 123.304 120.570 0.203 0.000 2.315 176 I HA 0.156 4.366 4.170 0.067 0.000 0.291 176 I C 0.821 177.014 176.117 0.125 0.000 1.006 176 I CA 0.047 61.457 61.300 0.183 0.000 1.265 176 I CB 0.707 38.809 38.000 0.169 0.000 1.387 176 I HN 0.055 nan 8.210 nan 0.000 0.475 177 T N 1.466 116.091 114.554 0.117 0.000 2.884 177 T HA 0.248 4.638 4.350 0.067 0.000 0.277 177 T C 1.240 175.990 174.700 0.083 0.000 0.976 177 T CA -0.235 61.914 62.100 0.081 0.000 0.956 177 T CB 1.251 70.158 68.868 0.064 0.000 1.113 177 T HN 0.572 nan 8.240 nan 0.000 0.554 178 S N 0.138 115.872 115.700 0.058 0.000 2.507 178 S HA -0.057 4.453 4.470 0.067 0.000 0.235 178 S C 0.989 175.629 174.600 0.067 0.000 0.988 178 S CA 0.180 58.411 58.200 0.052 0.000 0.944 178 S CB -0.640 62.571 63.200 0.018 0.000 0.762 178 S HN 0.702 nan 8.310 nan 0.000 0.526 179 N N 0.964 119.715 118.700 0.085 0.000 2.295 179 N HA 0.383 5.163 4.740 0.067 0.000 0.221 179 N C -0.427 175.197 175.510 0.191 0.000 1.129 179 N CA 0.245 53.377 53.050 0.137 0.000 0.836 179 N CB 0.219 38.804 38.487 0.163 0.000 1.040 179 N HN 0.533 nan 8.380 nan 0.000 0.494 180 M N 0.176 119.877 119.600 0.168 0.000 2.593 180 M HA 0.497 5.017 4.480 0.067 0.000 0.290 180 M C -1.376 175.048 176.300 0.206 0.000 1.244 180 M CA -1.037 54.338 55.300 0.124 0.000 0.857 180 M CB 2.661 35.315 32.600 0.091 0.000 1.738 180 M HN -0.031 nan 8.290 nan 0.000 0.461 181 F N -1.102 118.896 119.950 0.080 0.000 2.654 181 F HA 0.801 5.368 4.527 0.066 0.000 0.308 181 F C -1.677 174.180 175.800 0.095 0.000 1.108 181 F CA -1.290 56.752 58.000 0.071 0.000 0.957 181 F CB 0.738 39.773 39.000 0.059 0.000 1.309 181 F HN 0.518 nan 8.300 nan 0.000 0.446 182 c N 2.325 121.113 118.600 0.313 0.000 2.366 182 c HA 0.937 5.547 4.570 0.067 0.000 0.345 182 c C 0.086 174.384 174.090 0.347 0.000 1.209 182 c CA -0.046 56.415 56.329 0.221 0.000 2.050 182 c CB 0.568 43.168 42.510 0.149 0.000 2.359 182 c HN 1.072 nan 8.230 nan 0.000 0.527 183 A N 2.425 125.425 122.820 0.301 0.000 2.530 183 A HA 0.629 4.989 4.320 0.067 0.000 0.279 183 A C -1.437 176.196 177.584 0.082 0.000 1.109 183 A CA -0.372 51.752 52.037 0.144 0.000 0.763 183 A CB 0.257 19.261 19.000 0.006 0.000 1.257 183 A HN 0.788 nan 8.150 nan 0.000 0.424 184 Y N 2.801 123.134 120.300 0.056 0.000 2.350 184 Y HA 0.292 4.881 4.550 0.066 0.000 0.340 184 Y C 1.327 177.243 175.900 0.027 0.000 1.006 184 Y CA -0.414 57.708 58.100 0.037 0.000 1.166 184 Y CB 1.075 39.555 38.460 0.033 0.000 1.168 184 Y HN 0.648 nan 8.280 nan 0.000 0.502 185 L N 2.345 123.640 121.223 0.120 0.000 2.275 185 L HA -0.160 4.221 4.340 0.067 0.000 0.215 185 L C 2.190 179.104 176.870 0.073 0.000 1.119 185 L CA 1.035 55.916 54.840 0.068 0.000 0.790 185 L CB -0.155 41.923 42.059 0.032 0.000 0.919 185 L HN 0.741 nan 8.230 nan 0.000 0.443 186 E N 1.052 121.316 120.200 0.106 0.000 2.482 186 E HA 0.009 4.399 4.350 0.067 0.000 0.196 186 E C 0.805 177.441 176.600 0.060 0.000 1.047 186 E CA 0.717 57.158 56.400 0.069 0.000 0.869 186 E CB -0.025 29.712 29.700 0.062 0.000 0.836 186 E HN 0.279 nan 8.360 nan 0.000 0.520 187 G N 1.937 110.793 108.800 0.092 0.000 3.450 187 G HA2 -0.249 3.751 3.960 0.067 0.000 0.668 187 G HA3 -0.249 3.751 3.960 0.067 0.000 0.668 187 G C -0.724 174.202 174.900 0.043 0.000 0.941 187 G CA -0.010 45.133 45.100 0.072 0.000 0.766 187 G HN 0.257 nan 8.290 nan 0.000 0.451 188 K N 0.409 120.822 120.400 0.023 0.000 7.156 188 K HA 0.004 4.364 4.320 0.067 0.000 0.723 188 K C -0.302 176.410 176.600 0.187 0.000 2.501 188 K CA 1.614 57.933 56.287 0.054 0.000 1.807 188 K CB -0.129 32.310 32.500 -0.101 0.000 1.947 188 K HN 1.115 nan 8.250 nan 0.000 0.300 189 D N -0.073 120.413 120.400 0.142 0.000 2.764 189 D HA 0.316 4.996 4.640 0.067 0.000 0.293 189 D C -1.012 175.359 176.300 0.119 0.000 1.287 189 D CA 0.150 54.243 54.000 0.154 0.000 0.768 189 D CB 1.214 42.085 40.800 0.119 0.000 1.288 189 D HN 0.314 nan 8.370 nan 0.000 0.426 190 S N -0.435 115.348 115.700 0.138 0.000 2.681 190 S HA 0.786 5.296 4.470 0.067 0.000 0.270 190 S C 0.076 174.721 174.600 0.076 0.000 1.209 190 S CA -0.455 57.815 58.200 0.117 0.000 0.988 190 S CB 1.486 64.792 63.200 0.176 0.000 1.006 190 S HN 0.731 nan 8.310 nan 0.000 0.558 191 c N 0.265 118.913 118.600 0.081 0.000 3.293 191 c HA 0.488 5.098 4.570 0.067 0.000 0.362 191 c C -1.237 172.929 174.090 0.127 0.000 1.539 191 c CA -0.713 55.662 56.329 0.077 0.000 1.201 191 c CB 1.018 43.554 42.510 0.045 0.000 1.770 191 c HN 1.119 nan 8.230 nan 0.000 0.440 192 Q N 1.374 121.258 119.800 0.141 0.000 2.283 192 Q HA 0.389 4.769 4.340 0.067 0.000 0.301 192 Q C 0.826 177.019 176.000 0.322 0.000 1.063 192 Q CA 1.034 56.967 55.803 0.216 0.000 0.952 192 Q CB 0.168 29.034 28.738 0.213 0.000 1.166 192 Q HN 1.951 nan 8.270 nan 0.000 0.381 193 G N 3.052 112.053 108.800 0.335 0.000 2.279 193 G HA2 -0.239 3.761 3.960 0.067 0.000 0.223 193 G HA3 -0.239 3.761 3.960 0.067 0.000 0.223 193 G C 0.411 175.547 174.900 0.392 0.000 1.015 193 G CA 0.185 45.533 45.100 0.413 0.000 0.621 193 G HN 0.681 nan 8.290 nan 0.000 0.506 194 D N 1.241 121.815 120.400 0.290 0.000 2.323 194 D HA 0.181 4.861 4.640 0.067 0.000 0.209 194 D C 1.379 177.789 176.300 0.184 0.000 0.973 194 D CA 0.800 54.939 54.000 0.231 0.000 0.874 194 D CB 0.002 40.901 40.800 0.164 0.000 0.930 194 D HN 0.368 nan 8.370 nan 0.000 0.521 195 S N -0.360 115.446 115.700 0.177 0.000 2.642 195 S HA 0.215 4.725 4.470 0.067 0.000 0.308 195 S C 1.568 176.182 174.600 0.024 0.000 1.255 195 S CA 0.924 59.205 58.200 0.134 0.000 1.057 195 S CB 0.638 63.972 63.200 0.223 0.000 0.785 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.369 111.171 108.800 0.004 0.000 2.225 196 G HA2 -0.198 3.802 3.960 0.067 0.000 0.254 196 G HA3 -0.198 3.802 3.960 0.067 0.000 0.254 196 G C 0.445 175.379 174.900 0.056 0.000 0.988 196 G CA 0.012 45.100 45.100 -0.020 0.000 0.625 196 G HN 1.148 nan 8.290 nan 0.000 0.527 197 G N 0.847 109.708 108.800 0.100 0.000 2.634 197 G HA2 0.569 4.569 3.960 0.067 0.000 0.255 197 G HA3 0.569 4.569 3.960 0.067 0.000 0.255 197 G C -1.762 173.223 174.900 0.142 0.000 1.205 197 G CA -0.163 45.013 45.100 0.127 0.000 0.884 197 G HN 0.363 nan 8.290 nan 0.000 0.549 198 P HA 0.296 nan 4.420 nan 0.000 0.278 198 P C -0.801 176.570 177.300 0.118 0.000 1.238 198 P CA -0.347 62.848 63.100 0.159 0.000 0.794 198 P CB 1.806 33.670 31.700 0.274 0.000 0.955 199 V N 3.850 123.811 119.914 0.078 0.000 2.357 199 V HA 0.171 4.331 4.120 0.067 0.000 0.281 199 V C 0.133 176.237 176.094 0.018 0.000 1.015 199 V CA -0.635 61.672 62.300 0.012 0.000 0.827 199 V CB 1.774 33.564 31.823 -0.055 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 4.119 124.038 119.914 0.008 0.000 2.398 200 V HA 0.466 4.626 4.120 0.067 0.000 0.286 200 V C -0.145 175.932 176.094 -0.029 0.000 1.026 200 V CA -0.301 61.977 62.300 -0.036 0.000 0.868 200 V CB 1.567 33.347 31.823 -0.070 0.000 0.982 200 V HN 0.954 nan 8.190 nan 0.000 0.443 201 c N 2.749 121.319 118.600 -0.050 0.000 2.396 201 c HA 0.538 5.148 4.570 0.067 0.000 0.321 201 c C 0.900 174.961 174.090 -0.049 0.000 1.233 201 c CA -0.839 55.459 56.329 -0.051 0.000 1.440 201 c CB 0.534 42.995 42.510 -0.082 0.000 2.110 201 c HN 1.002 nan 8.230 nan 0.000 0.473 202 S N 1.330 117.010 115.700 -0.033 0.000 3.614 202 S HA -0.121 4.389 4.470 0.067 0.000 0.360 202 S C 1.232 175.813 174.600 -0.032 0.000 1.023 202 S CA 1.572 59.755 58.200 -0.028 0.000 1.114 202 S CB -1.501 61.679 63.200 -0.034 0.000 0.907 202 S HN 2.462 nan 8.310 nan 0.000 0.470 203 G N -0.700 108.079 108.800 -0.036 0.000 2.166 203 G HA2 -0.339 3.661 3.960 0.067 0.000 0.260 203 G HA3 -0.339 3.661 3.960 0.067 0.000 0.260 203 G C 0.027 174.876 174.900 -0.086 0.000 0.986 203 G CA 1.001 46.069 45.100 -0.053 0.000 0.683 203 G HN 0.584 nan 8.290 nan 0.000 0.527 210 Q N 2.307 122.128 119.800 0.034 0.000 2.373 210 Q HA 0.492 4.872 4.340 0.067 0.000 0.210 210 Q C 0.624 176.789 176.000 0.275 0.000 0.913 210 Q CA 0.867 56.718 55.803 0.080 0.000 0.911 210 Q CB 1.635 30.346 28.738 -0.045 0.000 1.040 210 Q HN 0.771 nan 8.270 nan 0.000 0.521 211 G N 0.111 109.079 108.800 0.279 0.000 2.694 211 G HA2 0.676 4.676 3.960 0.067 0.000 0.290 211 G HA3 0.676 4.676 3.960 0.067 0.000 0.290 211 G C -1.351 173.662 174.900 0.188 0.000 1.386 211 G CA -0.579 44.716 45.100 0.326 0.000 0.872 211 G HN 0.017 nan 8.290 nan 0.000 0.475 212 I N 0.750 121.426 120.570 0.177 0.000 2.466 212 I HA 0.244 4.454 4.170 0.067 0.000 0.289 212 I C 0.005 176.248 176.117 0.211 0.000 1.026 212 I CA -1.039 60.355 61.300 0.156 0.000 1.078 212 I CB 2.335 40.384 38.000 0.082 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.224 125.284 119.914 0.243 0.000 2.509 213 V HA -0.047 4.114 4.120 0.067 0.000 0.297 213 V C 0.834 176.954 176.094 0.043 0.000 1.014 213 V CA 0.815 63.208 62.300 0.154 0.000 1.127 213 V CB 0.752 32.680 31.823 0.175 0.000 0.925 213 V HN 0.974 nan 8.190 nan 0.000 0.480 214 S N 4.904 120.525 115.700 -0.131 0.000 3.200 214 S HA 0.372 4.882 4.470 0.067 0.000 0.209 214 S C -0.007 174.679 174.600 0.143 0.000 0.869 214 S CA 0.071 58.326 58.200 0.092 0.000 0.820 214 S CB 0.517 63.760 63.200 0.072 0.000 0.834 214 S HN 0.888 nan 8.310 nan 0.000 0.622 215 W N -0.038 121.096 121.300 -0.276 0.000 2.874 215 W HA 0.650 5.349 4.660 0.065 0.000 0.403 215 W C -0.445 175.897 176.519 -0.296 0.000 1.144 215 W CA -0.410 56.780 57.345 -0.258 0.000 1.175 215 W CB 0.308 29.613 29.460 -0.260 0.000 1.483 215 W HN 0.612 nan 8.180 nan 0.000 0.591 216 G N 0.131 108.947 108.800 0.026 0.000 2.349 216 G HA2 0.416 4.416 3.960 0.067 0.000 0.294 216 G HA3 0.416 4.416 3.960 0.067 0.000 0.294 216 G C -2.045 172.986 174.900 0.219 0.000 1.380 216 G CA -0.169 44.835 45.100 -0.160 0.000 0.811 216 G HN 0.674 nan 8.290 nan 0.000 0.519 220 c N 0.944 119.578 118.600 0.056 0.000 3.359 220 c HA 0.797 5.407 4.570 0.067 0.000 0.194 220 c C -0.479 173.639 174.090 0.048 0.000 1.659 220 c CA -0.633 55.726 56.329 0.049 0.000 1.338 220 c CB -0.810 41.723 42.510 0.037 0.000 2.109 220 c HN 0.610 nan 8.230 nan 0.000 0.518 221 Q N 0.224 120.055 119.800 0.051 0.000 2.920 221 Q HA 0.138 4.518 4.340 0.067 0.000 0.255 221 Q C -1.076 174.944 176.000 0.033 0.000 0.976 221 Q CA -0.498 55.328 55.803 0.038 0.000 0.862 221 Q CB 0.914 29.675 28.738 0.039 0.000 1.952 221 Q HN 0.471 nan 8.270 nan 0.000 0.489 222 K N 1.935 122.347 120.400 0.021 0.000 2.451 222 K HA 0.121 4.481 4.320 0.067 0.000 0.280 222 K C 0.269 176.864 176.600 -0.009 0.000 1.020 222 K CA 0.692 56.987 56.287 0.014 0.000 1.008 222 K CB 0.142 32.647 32.500 0.009 0.000 0.917 222 K HN 0.574 nan 8.250 nan 0.000 0.478 223 N N 2.538 121.229 118.700 -0.015 0.000 2.753 223 N HA -0.182 4.598 4.740 0.067 0.000 0.251 223 N C -1.172 174.255 175.510 -0.138 0.000 1.097 223 N CA 0.936 53.949 53.050 -0.062 0.000 0.786 223 N CB -0.440 38.007 38.487 -0.066 0.000 1.137 223 N HN 0.548 nan 8.380 nan 0.000 0.566 224 K N 0.055 120.404 120.400 -0.086 0.000 2.842 224 K HA 0.306 4.666 4.320 0.067 0.000 0.176 224 K C -2.297 174.337 176.600 0.056 0.000 1.080 224 K CA -1.146 55.081 56.287 -0.100 0.000 0.954 224 K CB 1.911 34.411 32.500 0.000 0.000 1.203 224 K HN 0.151 nan 8.250 nan 0.000 0.611 225 P HA 0.073 nan 4.420 nan 0.000 0.273 225 P C 0.416 177.763 177.300 0.079 0.000 1.250 225 P CA -0.192 62.968 63.100 0.101 0.000 0.793 225 P CB 0.822 32.573 31.700 0.085 0.000 1.011 226 G N -0.482 108.333 108.800 0.026 0.000 2.483 226 G HA2 0.423 4.423 3.960 0.067 0.000 0.248 226 G HA3 0.423 4.423 3.960 0.067 0.000 0.248 226 G C -0.599 174.006 174.900 -0.492 0.000 1.248 226 G CA -0.390 44.561 45.100 -0.249 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.566 227 V N 1.881 121.173 119.914 -1.038 0.000 2.459 227 V HA 0.492 4.652 4.120 0.067 0.000 0.295 227 V C -0.932 174.450 176.094 -1.186 0.000 1.029 227 V CA -0.600 61.050 62.300 -1.083 0.000 0.874 227 V CB 0.949 31.729 31.823 -1.738 0.000 0.985 227 V HN 0.640 nan 8.190 nan 0.000 0.438 228 Y N 0.609 120.498 120.300 -0.684 0.000 2.536 228 Y HA 0.489 5.078 4.550 0.064 0.000 0.347 228 Y C 0.712 176.295 175.900 -0.528 0.000 1.000 228 Y CA -0.940 56.763 58.100 -0.662 0.000 1.051 228 Y CB 1.833 39.675 38.460 -1.030 0.000 1.259 228 Y HN 0.512 nan 8.280 nan 0.000 0.468 229 T N 2.418 116.920 114.554 -0.087 0.000 2.834 229 T HA 0.071 4.461 4.350 0.067 0.000 0.298 229 T C 0.052 174.860 174.700 0.179 0.000 0.966 229 T CA -0.498 61.630 62.100 0.047 0.000 1.141 229 T CB 0.088 68.974 68.868 0.029 0.000 0.905 229 T HN 0.369 nan 8.240 nan 0.000 0.535 230 K N 4.061 124.658 120.400 0.327 0.000 2.167 230 K HA 0.164 4.524 4.320 0.067 0.000 0.275 230 K C 1.099 177.957 176.600 0.431 0.000 1.103 230 K CA -0.311 56.261 56.287 0.476 0.000 0.963 230 K CB -0.152 32.587 32.500 0.397 0.000 1.243 230 K HN 0.393 nan 8.250 nan 0.000 0.407 231 V N 3.277 123.419 119.914 0.380 0.000 2.469 231 V HA -0.361 3.799 4.120 0.067 0.000 0.251 231 V C 2.314 178.577 176.094 0.282 0.000 1.064 231 V CA 1.932 64.440 62.300 0.346 0.000 1.066 231 V CB -0.990 30.968 31.823 0.224 0.000 0.667 231 V HN 0.995 nan 8.190 nan 0.000 0.461 232 c N 0.315 119.019 118.600 0.173 0.000 2.409 232 c HA -0.087 4.523 4.570 0.067 0.000 0.284 232 c C 2.230 176.345 174.090 0.041 0.000 1.354 232 c CA 0.655 57.036 56.329 0.087 0.000 1.787 232 c CB -1.660 40.869 42.510 0.032 0.000 1.900 232 c HN 0.574 nan 8.230 nan 0.000 0.520 233 N N 0.048 118.740 118.700 -0.013 0.000 2.515 233 N HA 0.053 4.833 4.740 0.067 0.000 0.185 233 N C 0.636 175.900 175.510 -0.410 0.000 1.109 233 N CA 0.918 53.815 53.050 -0.256 0.000 0.903 233 N CB -0.350 37.866 38.487 -0.452 0.000 0.969 233 N HN 0.782 nan 8.380 nan 0.000 0.450 234 Y N -1.259 119.106 120.300 0.109 0.000 2.557 234 Y HA 0.255 4.846 4.550 0.068 0.000 0.247 234 Y C 1.783 177.821 175.900 0.229 0.000 1.164 234 Y CA -0.293 57.925 58.100 0.197 0.000 1.218 234 Y CB 0.210 38.800 38.460 0.217 0.000 1.210 234 Y HN -0.211 nan 8.280 nan 0.000 0.529 235 V N -0.680 119.373 119.914 0.230 0.000 2.282 235 V HA -0.322 3.838 4.120 0.067 0.000 0.249 235 V C 2.147 178.316 176.094 0.125 0.000 1.057 235 V CA 2.495 64.885 62.300 0.151 0.000 1.032 235 V CB -0.718 31.154 31.823 0.082 0.000 0.645 235 V HN 0.368 nan 8.190 nan 0.000 0.447 236 S N -1.563 114.213 115.700 0.126 0.000 2.368 236 S HA -0.249 4.261 4.470 0.067 0.000 0.225 236 S C 1.504 176.184 174.600 0.134 0.000 1.030 236 S CA 1.815 60.073 58.200 0.098 0.000 0.999 236 S CB -0.473 62.782 63.200 0.091 0.000 0.844 236 S HN 0.783 nan 8.310 nan 0.000 0.459 237 W N 2.258 123.599 121.300 0.067 0.000 2.358 237 W HA -0.064 4.635 4.660 0.065 0.000 0.303 237 W C 1.681 178.217 176.519 0.029 0.000 1.208 237 W CA 1.032 58.426 57.345 0.083 0.000 1.274 237 W CB -0.495 29.099 29.460 0.224 0.000 1.138 237 W HN 0.193 nan 8.180 nan 0.000 0.515 238 I N 0.836 121.448 120.570 0.071 0.000 2.142 238 I HA -0.361 3.849 4.170 0.067 0.000 0.240 238 I C 2.448 178.350 176.117 -0.357 0.000 1.078 238 I CA 1.841 63.003 61.300 -0.231 0.000 1.343 238 I CB -0.647 37.357 38.000 0.008 0.000 1.046 238 I HN -0.066 nan 8.210 nan 0.000 0.405 239 K N 0.367 120.649 120.400 -0.196 0.000 2.026 239 K HA -0.227 4.133 4.320 0.067 0.000 0.208 239 K C 2.182 178.633 176.600 -0.248 0.000 1.048 239 K CA 1.507 57.671 56.287 -0.206 0.000 0.929 239 K CB -0.209 32.228 32.500 -0.105 0.000 0.713 239 K HN 0.394 nan 8.250 nan 0.000 0.439 240 Q N -0.149 119.517 119.800 -0.223 0.000 2.124 240 Q HA -0.109 4.271 4.340 0.067 0.000 0.202 240 Q C 2.031 177.843 176.000 -0.314 0.000 0.977 240 Q CA 1.697 57.374 55.803 -0.211 0.000 0.850 240 Q CB -0.035 28.624 28.738 -0.131 0.000 0.901 240 Q HN 0.306 nan 8.270 nan 0.000 0.429 241 T N 1.048 115.286 114.554 -0.526 0.000 2.812 241 T HA -0.051 4.339 4.350 0.067 0.000 0.264 241 T C 1.850 176.222 174.700 -0.548 0.000 1.042 241 T CA 0.776 62.520 62.100 -0.594 0.000 1.140 241 T CB -0.092 68.172 68.868 -1.007 0.000 0.870 241 T HN 0.193 nan 8.240 nan 0.000 0.445 242 I N 1.380 121.516 120.570 -0.724 0.000 2.286 242 I HA -0.145 4.065 4.170 0.067 0.000 0.248 242 I C 2.838 178.716 176.117 -0.398 0.000 1.115 242 I CA 0.956 61.702 61.300 -0.922 0.000 1.392 242 I CB -0.394 36.961 38.000 -1.075 0.000 1.065 242 I HN 0.194 nan 8.210 nan 0.000 0.418 243 A N 0.323 122.973 122.820 -0.283 0.000 2.067 243 A HA -0.137 4.223 4.320 0.067 0.000 0.219 243 A C 2.176 179.711 177.584 -0.081 0.000 1.158 243 A CA 1.759 53.711 52.037 -0.141 0.000 0.661 243 A CB -0.439 18.488 19.000 -0.122 0.000 0.801 243 A HN 0.517 nan 8.150 nan 0.000 0.452 244 S N -1.128 114.513 115.700 -0.099 0.000 2.554 244 S HA 0.253 4.763 4.470 0.067 0.000 0.226 244 S C 0.357 174.965 174.600 0.014 0.000 0.980 244 S CA -0.695 57.480 58.200 -0.042 0.000 0.939 244 S CB -0.019 63.146 63.200 -0.058 0.000 0.832 244 S HN 0.474 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.780 4.740 0.067 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.686 38.487 0.332 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667