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 3btf_1_E 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 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.366 124.287 119.914 0.012 0.000 2.439 17 V HA 0.658 4.778 4.120 0.000 0.000 0.282 17 V C 1.181 177.284 176.094 0.016 0.000 1.039 17 V CA 0.603 62.907 62.300 0.007 0.000 0.913 17 V CB 1.237 33.069 31.823 0.015 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.460 18 G N 3.593 112.396 108.800 0.006 0.000 2.160 18 G HA2 -0.140 3.820 3.960 0.000 0.000 0.251 18 G HA3 -0.140 3.820 3.960 0.000 0.000 0.251 18 G C 0.441 175.360 174.900 0.032 0.000 1.008 18 G CA 0.191 45.297 45.100 0.009 0.000 0.724 18 G HN 1.288 nan 8.290 nan 0.000 0.514 19 G N -0.810 108.004 108.800 0.024 0.000 2.702 19 G HA2 0.893 4.853 3.960 0.000 0.000 0.254 19 G HA3 0.893 4.853 3.960 0.000 0.000 0.254 19 G C -0.383 174.571 174.900 0.091 0.000 1.380 19 G CA -0.433 44.687 45.100 0.032 0.000 1.042 19 G HN 1.295 nan 8.290 nan 0.000 0.557 20 Y N -3.094 117.190 120.300 -0.027 0.000 2.581 20 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 20 Y C -0.118 175.758 175.900 -0.039 0.000 1.036 20 Y CA -1.421 56.662 58.100 -0.028 0.000 1.042 20 Y CB 0.617 39.063 38.460 -0.023 0.000 1.289 20 Y HN 0.409 nan 8.280 nan 0.000 0.471 21 T N 1.785 116.383 114.554 0.074 0.000 2.817 21 T HA 0.060 4.410 4.350 0.000 0.000 0.295 21 T C 0.852 175.565 174.700 0.021 0.000 0.958 21 T CA -0.171 61.924 62.100 -0.008 0.000 1.157 21 T CB 0.145 69.038 68.868 0.040 0.000 0.898 21 T HN 0.924 nan 8.240 nan 0.000 0.536 22 c N 2.731 121.248 118.600 -0.138 0.000 2.429 22 c HA 0.332 4.902 4.570 0.000 0.000 0.277 22 c C 1.694 175.798 174.090 0.023 0.000 1.262 22 c CA 0.400 56.677 56.329 -0.086 0.000 1.733 22 c CB -1.659 40.736 42.510 -0.192 0.000 2.010 22 c HN 1.245 nan 8.230 nan 0.000 0.483 23 G N -0.723 108.077 108.800 0.001 0.000 2.742 23 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 23 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 23 G C -0.462 174.440 174.900 0.004 0.000 1.220 23 G CA -0.488 44.624 45.100 0.021 0.000 0.783 23 G HN 1.073 nan 8.290 nan 0.000 0.646 24 A N 2.313 125.144 122.820 0.019 0.000 2.553 24 A HA 0.442 4.763 4.320 0.000 0.000 0.258 24 A C 1.477 179.070 177.584 0.014 0.000 1.069 24 A CA 1.141 53.193 52.037 0.025 0.000 0.767 24 A CB -0.280 18.740 19.000 0.034 0.000 0.997 24 A HN 2.029 nan 8.150 nan 0.000 0.512 25 N N 1.297 120.002 118.700 0.009 0.000 2.725 25 N HA -0.192 4.548 4.740 0.000 0.000 0.249 25 N C 0.838 176.332 175.510 -0.027 0.000 1.103 25 N CA 1.576 54.623 53.050 -0.006 0.000 0.707 25 N CB -1.807 36.689 38.487 0.015 0.000 1.043 25 N HN 1.070 nan 8.380 nan 0.000 0.553 26 T N -4.396 110.131 114.554 -0.045 0.000 3.100 26 T HA 0.228 4.579 4.350 0.000 0.000 0.253 26 T C 0.812 175.459 174.700 -0.088 0.000 1.118 26 T CA 0.303 62.381 62.100 -0.036 0.000 1.058 26 T CB 0.499 69.362 68.868 -0.009 0.000 0.953 26 T HN 0.033 nan 8.240 nan 0.000 0.515 27 V N 3.798 123.593 119.914 -0.197 0.000 2.320 27 V HA 0.295 4.415 4.120 0.000 0.000 0.257 27 V C -1.564 174.228 176.094 -0.504 0.000 0.996 27 V CA -1.673 60.354 62.300 -0.455 0.000 0.928 27 V CB 1.118 32.647 31.823 -0.491 0.000 1.169 27 V HN 0.186 nan 8.190 nan 0.000 0.475 28 P HA -0.163 nan 4.420 nan 0.000 0.223 28 P C 0.966 178.225 177.300 -0.068 0.000 1.144 28 P CA 1.332 64.365 63.100 -0.111 0.000 0.783 28 P CB 0.068 31.777 31.700 0.014 0.000 0.771 29 Y N -1.472 118.854 120.300 0.043 0.000 2.482 29 Y HA 0.408 4.958 4.550 0.000 0.000 0.270 29 Y C 1.160 177.097 175.900 0.062 0.000 1.152 29 Y CA -1.135 56.996 58.100 0.052 0.000 1.292 29 Y CB -1.250 37.236 38.460 0.043 0.000 1.070 29 Y HN -0.147 nan 8.280 nan 0.000 0.528 30 Q N 2.823 122.479 119.800 -0.240 0.000 2.296 30 Q HA 0.428 4.768 4.340 0.000 0.000 0.262 30 Q C -0.459 175.619 176.000 0.130 0.000 0.981 30 Q CA -0.439 55.328 55.803 -0.060 0.000 0.905 30 Q CB 1.238 29.830 28.738 -0.244 0.000 1.186 30 Q HN 0.355 nan 8.270 nan 0.000 0.399 31 V N 0.868 120.901 119.914 0.199 0.000 2.960 31 V HA 0.849 4.969 4.120 0.000 0.000 0.315 31 V C -0.704 175.557 176.094 0.280 0.000 1.087 31 V CA -0.736 61.690 62.300 0.210 0.000 0.982 31 V CB 2.044 33.933 31.823 0.109 0.000 1.039 31 V HN 0.729 nan 8.190 nan 0.000 0.437 32 S N 2.666 118.442 115.700 0.126 0.000 2.454 32 S HA 0.703 5.173 4.470 0.000 0.000 0.306 32 S C -0.713 173.780 174.600 -0.179 0.000 1.100 32 S CA -0.758 57.455 58.200 0.022 0.000 1.087 32 S CB 0.719 63.768 63.200 -0.251 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.296 126.282 121.223 -0.395 0.000 2.265 33 L HA 0.504 4.844 4.340 0.000 0.000 0.288 33 L C 0.612 177.134 176.870 -0.580 0.000 1.058 33 L CA -0.631 53.883 54.840 -0.543 0.000 0.809 33 L CB 0.907 42.444 42.059 -0.870 0.000 1.179 33 L HN 0.677 nan 8.230 nan 0.000 0.429 38 G N 1.119 109.768 108.800 -0.250 0.000 2.218 38 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 38 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 38 G C -0.274 174.658 174.900 0.054 0.000 0.994 38 G CA 0.606 45.662 45.100 -0.074 0.000 0.637 38 G HN 1.774 nan 8.290 nan 0.000 0.505 39 Y N -2.520 117.755 120.300 -0.042 0.000 2.687 39 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 39 Y C -0.490 175.423 175.900 0.021 0.000 1.189 39 Y CA -1.285 56.795 58.100 -0.033 0.000 1.097 39 Y CB 0.084 38.523 38.460 -0.036 0.000 1.342 39 Y HN 0.452 nan 8.280 nan 0.000 0.461 40 H N 2.493 121.571 119.070 0.013 0.000 2.975 40 H HA 0.305 4.861 4.556 0.000 0.000 0.303 40 H C -0.017 175.376 175.328 0.108 0.000 1.023 40 H CA 0.532 56.529 56.048 -0.085 0.000 1.473 40 H CB 0.505 30.169 29.762 -0.162 0.000 1.498 40 H HN 0.650 nan 8.280 nan 0.000 0.549 41 F N 1.346 120.939 119.950 -0.596 0.000 2.789 41 F HA 0.440 4.967 4.527 0.000 0.000 0.320 41 F C -0.473 175.122 175.800 -0.342 0.000 1.079 41 F CA -0.734 57.087 58.000 -0.298 0.000 1.205 41 F CB -0.008 38.864 39.000 -0.213 0.000 1.046 41 F HN 0.452 nan 8.300 nan 0.000 0.586 42 c N 0.349 118.202 118.600 -1.245 0.000 3.312 42 c HA 0.757 5.328 4.570 0.000 0.000 0.332 42 c C 0.592 174.377 174.090 -0.509 0.000 1.340 42 c CA -0.555 55.361 56.329 -0.689 0.000 1.265 42 c CB 1.176 43.295 42.510 -0.652 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.264 108.480 108.800 -0.094 0.000 2.705 43 G HA2 0.859 4.820 3.960 0.000 0.000 0.299 43 G HA3 0.859 4.820 3.960 0.000 0.000 0.299 43 G C -0.352 174.551 174.900 0.005 0.000 1.315 43 G CA 0.097 45.257 45.100 0.100 0.000 1.045 43 G HN 1.517 nan 8.290 nan 0.000 0.517 44 G N -1.880 106.967 108.800 0.078 0.000 2.523 44 G HA2 0.515 4.476 3.960 0.000 0.000 0.291 44 G HA3 0.515 4.476 3.960 0.000 0.000 0.291 44 G C -1.370 173.608 174.900 0.130 0.000 1.450 44 G CA -0.294 44.848 45.100 0.069 0.000 0.790 44 G HN 0.871 nan 8.290 nan 0.000 0.496 45 S N -0.678 115.107 115.700 0.143 0.000 2.500 45 S HA 0.565 5.035 4.470 0.000 0.000 0.301 45 S C -0.794 173.910 174.600 0.172 0.000 1.092 45 S CA -0.529 57.791 58.200 0.201 0.000 1.030 45 S CB 1.767 65.079 63.200 0.188 0.000 1.031 45 S HN 0.752 nan 8.310 nan 0.000 0.483 46 L N 4.708 126.050 121.223 0.198 0.000 2.315 46 L HA 0.450 4.790 4.340 0.000 0.000 0.283 46 L C 0.614 177.573 176.870 0.147 0.000 1.089 46 L CA 0.119 55.058 54.840 0.166 0.000 0.833 46 L CB 0.091 42.247 42.059 0.162 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.919 122.572 120.570 0.138 0.000 3.854 47 I HA 0.328 4.499 4.170 0.000 0.000 0.312 47 I C 0.292 176.467 176.117 0.096 0.000 1.273 47 I CA -0.062 61.296 61.300 0.097 0.000 1.298 47 I CB -0.302 37.743 38.000 0.075 0.000 1.071 47 I HN 0.754 nan 8.210 nan 0.000 0.428 48 N N -0.014 118.770 118.700 0.140 0.000 3.501 48 N HA 0.016 4.756 4.740 0.000 0.000 0.235 48 N C 0.032 175.635 175.510 0.155 0.000 1.442 48 N CA 0.046 53.175 53.050 0.132 0.000 0.872 48 N CB 0.717 39.274 38.487 0.117 0.000 1.414 48 N HN -0.055 nan 8.380 nan 0.000 0.485 49 S N -1.024 114.750 115.700 0.123 0.000 2.507 49 S HA -0.150 4.321 4.470 0.000 0.000 0.235 49 S C 1.135 175.776 174.600 0.068 0.000 0.988 49 S CA 1.087 59.337 58.200 0.084 0.000 0.944 49 S CB -0.266 62.972 63.200 0.064 0.000 0.762 49 S HN 0.672 nan 8.310 nan 0.000 0.526 50 Q N -1.116 118.746 119.800 0.104 0.000 2.140 50 Q HA 0.314 4.654 4.340 0.000 0.000 0.227 50 Q C -1.393 174.495 176.000 -0.187 0.000 0.798 50 Q CA -0.417 55.363 55.803 -0.038 0.000 0.987 50 Q CB 0.729 29.430 28.738 -0.060 0.000 1.161 50 Q HN 0.619 nan 8.270 nan 0.000 0.480 51 W N -0.197 121.109 121.300 0.010 0.000 2.915 51 W HA 0.607 5.267 4.660 0.000 0.000 0.337 51 W C -0.996 175.535 176.519 0.020 0.000 1.102 51 W CA -0.649 56.700 57.345 0.006 0.000 1.224 51 W CB 1.654 31.107 29.460 -0.012 0.000 1.416 51 W HN -0.322 nan 8.180 nan 0.000 0.503 52 V N 3.351 123.425 119.914 0.266 0.000 2.735 52 V HA 0.557 4.677 4.120 0.000 0.000 0.310 52 V C -0.909 175.299 176.094 0.190 0.000 1.061 52 V CA -1.182 61.224 62.300 0.177 0.000 0.913 52 V CB 1.902 33.782 31.823 0.095 0.000 1.005 52 V HN 0.323 nan 8.190 nan 0.000 0.428 53 V N 3.921 123.926 119.914 0.151 0.000 2.483 53 V HA 0.883 5.003 4.120 0.000 0.000 0.295 53 V C -0.027 176.123 176.094 0.093 0.000 1.035 53 V CA 0.530 62.911 62.300 0.136 0.000 0.896 53 V CB 1.904 33.804 31.823 0.128 0.000 0.986 53 V HN 1.058 nan 8.190 nan 0.000 0.447 54 S N 4.238 119.978 115.700 0.066 0.000 2.880 54 S HA 0.872 5.342 4.470 0.000 0.000 0.308 54 S C -0.559 174.019 174.600 -0.036 0.000 1.195 54 S CA 0.002 58.206 58.200 0.007 0.000 0.866 54 S CB 1.515 64.697 63.200 -0.030 0.000 1.254 54 S HN 1.497 nan 8.310 nan 0.000 0.571 55 A N 0.537 123.282 122.820 -0.126 0.000 2.304 55 A HA 0.764 5.084 4.320 0.000 0.000 0.301 55 A C 1.159 178.579 177.584 -0.273 0.000 1.132 55 A CA 0.163 52.072 52.037 -0.213 0.000 0.819 55 A CB 0.448 19.227 19.000 -0.368 0.000 1.094 55 A HN 1.368 nan 8.150 nan 0.000 0.492 56 A N 0.899 123.513 122.820 -0.344 0.000 1.972 56 A HA -0.138 4.182 4.320 0.000 0.000 0.219 56 A C 1.703 179.031 177.584 -0.426 0.000 1.169 56 A CA 1.717 53.450 52.037 -0.506 0.000 0.635 56 A CB -0.958 17.377 19.000 -1.108 0.000 0.810 56 A HN 1.060 nan 8.150 nan 0.000 0.446 57 H N -2.246 116.657 119.070 -0.279 0.000 2.559 57 H HA 0.012 4.568 4.556 0.000 0.000 0.273 57 H C 1.204 176.579 175.328 0.077 0.000 1.000 57 H CA 1.140 57.173 56.048 -0.025 0.000 1.195 57 H CB -0.676 29.139 29.762 0.087 0.000 1.368 57 H HN 0.395 nan 8.280 nan 0.000 0.592 58 c N 1.142 119.610 118.600 -0.221 0.000 2.673 58 c HA 0.081 4.651 4.570 0.000 0.000 0.274 58 c C 0.750 174.931 174.090 0.152 0.000 1.276 58 c CA -0.718 55.622 56.329 0.018 0.000 1.701 58 c CB -2.301 40.147 42.510 -0.104 0.000 1.836 58 c HN 0.537 nan 8.230 nan 0.000 0.596 59 Y N 2.980 123.282 120.300 0.004 0.000 2.620 59 Y HA 0.324 4.875 4.550 0.000 0.000 0.330 59 Y C 0.303 176.201 175.900 -0.003 0.000 1.186 59 Y CA 0.930 59.037 58.100 0.012 0.000 1.467 59 Y CB 0.023 38.475 38.460 -0.012 0.000 1.262 59 Y HN 0.268 nan 8.280 nan 0.000 0.550 60 K N 3.180 122.976 120.400 -1.006 0.000 2.575 60 K HA 0.427 4.747 4.320 0.000 0.000 0.279 60 K C -1.227 174.916 176.600 -0.762 0.000 0.969 60 K CA -0.692 55.133 56.287 -0.770 0.000 0.868 60 K CB 1.377 33.496 32.500 -0.634 0.000 1.457 60 K HN 0.695 nan 8.250 nan 0.000 0.426 61 S N 0.257 115.670 115.700 -0.479 0.000 2.632 61 S HA 0.553 5.023 4.470 0.000 0.000 0.271 61 S C 0.756 175.215 174.600 -0.234 0.000 1.260 61 S CA 0.263 58.290 58.200 -0.289 0.000 1.010 61 S CB 1.237 64.347 63.200 -0.149 0.000 0.965 61 S HN 1.158 nan 8.310 nan 0.000 0.534 62 G N 0.892 109.596 108.800 -0.159 0.000 2.221 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.265 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.265 62 G C -0.104 174.714 174.900 -0.135 0.000 1.041 62 G CA 0.105 45.125 45.100 -0.133 0.000 0.807 62 G HN 0.822 nan 8.290 nan 0.000 0.502 63 I N 0.210 120.709 120.570 -0.120 0.000 2.496 63 I HA 0.222 4.392 4.170 0.000 0.000 0.285 63 I C 0.752 176.825 176.117 -0.073 0.000 1.080 63 I CA 0.123 61.384 61.300 -0.065 0.000 1.404 63 I CB 1.293 39.277 38.000 -0.025 0.000 1.403 63 I HN 0.320 nan 8.210 nan 0.000 0.539 64 Q N 6.141 125.890 119.800 -0.086 0.000 2.322 64 Q HA 0.454 4.795 4.340 0.000 0.000 0.265 64 Q C -1.529 174.391 176.000 -0.132 0.000 0.985 64 Q CA -0.717 55.020 55.803 -0.109 0.000 0.849 64 Q CB 1.978 30.627 28.738 -0.147 0.000 1.274 64 Q HN 0.490 nan 8.270 nan 0.000 0.449 65 V N 4.904 124.762 119.914 -0.093 0.000 2.465 65 V HA 0.429 4.549 4.120 0.000 0.000 0.279 65 V C -0.113 175.945 176.094 -0.060 0.000 1.045 65 V CA -0.403 61.847 62.300 -0.082 0.000 0.938 65 V CB 1.262 33.060 31.823 -0.041 0.000 0.986 65 V HN 0.742 nan 8.190 nan 0.000 0.467 66 R N 4.914 125.361 120.500 -0.089 0.000 2.310 66 R HA 0.647 4.987 4.340 0.000 0.000 0.324 66 R C -1.331 175.014 176.300 0.075 0.000 0.955 66 R CA -0.641 55.447 56.100 -0.019 0.000 0.830 66 R CB 1.377 31.522 30.300 -0.258 0.000 1.154 66 R HN 0.464 nan 8.270 nan 0.000 0.458 70 E N 0.465 120.771 120.200 0.177 0.000 2.301 70 E HA 0.392 4.742 4.350 0.000 0.000 0.275 70 E C 0.076 176.869 176.600 0.322 0.000 1.030 70 E CA -0.196 56.323 56.400 0.197 0.000 0.852 70 E CB 2.595 32.342 29.700 0.077 0.000 1.060 70 E HN 0.218 nan 8.360 nan 0.000 0.401 71 D N 0.939 121.492 120.400 0.255 0.000 3.163 71 D HA -0.068 4.572 4.640 0.000 0.000 0.228 71 D C -0.100 176.396 176.300 0.326 0.000 1.521 71 D CA -0.065 54.108 54.000 0.288 0.000 1.334 71 D CB 0.250 41.139 40.800 0.147 0.000 1.126 71 D HN 0.242 nan 8.370 nan 0.000 0.304 72 N N 1.235 120.035 118.700 0.166 0.000 2.402 72 N HA 0.079 4.819 4.740 0.000 0.000 0.252 72 N C 1.161 176.673 175.510 0.003 0.000 1.118 72 N CA -0.084 53.032 53.050 0.110 0.000 0.945 72 N CB 0.501 39.031 38.487 0.071 0.000 1.147 72 N HN 0.436 nan 8.380 nan 0.000 0.495 73 I N 0.346 120.827 120.570 -0.149 0.000 3.176 73 I HA 0.004 4.175 4.170 0.000 0.000 0.275 73 I C 0.600 176.618 176.117 -0.165 0.000 1.298 73 I CA 0.565 61.666 61.300 -0.331 0.000 1.445 73 I CB -0.104 37.451 38.000 -0.742 0.000 1.075 73 I HN 0.215 nan 8.210 nan 0.000 0.482 74 N N 1.144 119.800 118.700 -0.073 0.000 2.282 74 N HA 0.148 4.889 4.740 0.000 0.000 0.185 74 N C 0.344 175.857 175.510 0.004 0.000 1.099 74 N CA 0.607 53.640 53.050 -0.029 0.000 0.878 74 N CB 1.568 40.049 38.487 -0.010 0.000 0.993 74 N HN 0.423 nan 8.380 nan 0.000 0.481 75 V N -1.391 118.533 119.914 0.017 0.000 2.789 75 V HA 0.492 4.612 4.120 0.000 0.000 0.311 75 V C -0.384 175.736 176.094 0.043 0.000 1.073 75 V CA -0.821 61.497 62.300 0.030 0.000 0.921 75 V CB 2.332 34.170 31.823 0.025 0.000 1.009 75 V HN -0.264 nan 8.190 nan 0.000 0.426 76 V N 5.192 125.130 119.914 0.041 0.000 2.415 76 V HA 0.285 4.406 4.120 0.000 0.000 0.267 76 V C 1.107 177.205 176.094 0.006 0.000 1.042 76 V CA 0.309 62.625 62.300 0.026 0.000 1.000 76 V CB 0.303 32.124 31.823 -0.003 0.000 1.015 76 V HN 1.075 nan 8.190 nan 0.000 0.478 77 E N 3.677 123.883 120.200 0.010 0.000 2.474 77 E HA 0.247 4.597 4.350 0.000 0.000 0.195 77 E C 1.657 178.252 176.600 -0.007 0.000 1.039 77 E CA 0.585 56.990 56.400 0.009 0.000 0.881 77 E CB 0.631 30.347 29.700 0.026 0.000 0.970 77 E HN 1.034 nan 8.360 nan 0.000 0.486 78 G N 1.816 110.597 108.800 -0.031 0.000 2.213 78 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 78 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 78 G C 0.749 175.623 174.900 -0.043 0.000 0.991 78 G CA 0.113 45.187 45.100 -0.044 0.000 0.629 78 G HN 0.243 nan 8.290 nan 0.000 0.517 79 N N 0.762 119.448 118.700 -0.023 0.000 2.236 79 N HA 0.149 4.889 4.740 0.000 0.000 0.196 79 N C 0.169 175.672 175.510 -0.012 0.000 1.114 79 N CA 0.246 53.290 53.050 -0.011 0.000 0.859 79 N CB 0.588 39.084 38.487 0.014 0.000 0.982 79 N HN 0.555 nan 8.380 nan 0.000 0.493 80 E N 1.091 121.264 120.200 -0.045 0.000 2.374 80 E HA 0.196 4.547 4.350 0.000 0.000 0.260 80 E C -0.232 176.297 176.600 -0.118 0.000 1.101 80 E CA 0.340 56.714 56.400 -0.044 0.000 0.907 80 E CB 0.787 30.433 29.700 -0.091 0.000 1.014 80 E HN 0.041 nan 8.360 nan 0.000 0.427 81 Q N 1.369 121.169 119.800 0.000 0.000 2.295 81 Q HA 0.321 4.662 4.340 0.000 0.000 0.259 81 Q C -1.378 174.767 176.000 0.241 0.000 0.966 81 Q CA -0.527 55.283 55.803 0.011 0.000 0.763 81 Q CB 1.124 29.883 28.738 0.035 0.000 1.283 81 Q HN 0.353 nan 8.270 nan 0.000 0.445 82 F N 3.501 123.434 119.950 -0.029 0.000 2.385 82 F HA 0.553 5.080 4.527 0.000 0.000 0.360 82 F C 0.087 175.864 175.800 -0.038 0.000 1.122 82 F CA -1.212 56.766 58.000 -0.038 0.000 1.090 82 F CB 0.629 39.605 39.000 -0.040 0.000 1.150 82 F HN 0.344 nan 8.300 nan 0.000 0.472 83 I N 2.083 122.732 120.570 0.131 0.000 2.499 83 I HA 0.252 4.422 4.170 0.000 0.000 0.288 83 I C -0.087 176.028 176.117 -0.002 0.000 1.048 83 I CA -0.554 60.773 61.300 0.046 0.000 1.062 83 I CB 2.161 40.171 38.000 0.017 0.000 1.238 83 I HN 0.320 nan 8.210 nan 0.000 0.426 84 S N 3.572 119.262 115.700 -0.017 0.000 2.585 84 S HA 0.497 4.968 4.470 0.000 0.000 0.273 84 S C 0.290 174.850 174.600 -0.066 0.000 1.339 84 S CA -0.659 57.515 58.200 -0.043 0.000 1.028 84 S CB 1.229 64.406 63.200 -0.039 0.000 0.906 84 S HN 0.689 nan 8.310 nan 0.000 0.528 85 A N 1.591 124.366 122.820 -0.075 0.000 2.363 85 A HA 0.470 4.790 4.320 0.000 0.000 0.270 85 A C 1.195 178.722 177.584 -0.095 0.000 1.121 85 A CA -0.262 51.717 52.037 -0.097 0.000 0.800 85 A CB 0.259 19.211 19.000 -0.079 0.000 1.052 85 A HN 0.891 nan 8.150 nan 0.000 0.493 86 S N 1.601 117.223 115.700 -0.130 0.000 2.475 86 S HA 0.211 4.681 4.470 0.000 0.000 0.224 86 S C 0.550 175.100 174.600 -0.084 0.000 1.042 86 S CA 0.370 58.506 58.200 -0.106 0.000 0.935 86 S CB -0.025 63.097 63.200 -0.129 0.000 0.801 86 S HN 0.677 nan 8.310 nan 0.000 0.509 87 K N 0.393 120.726 120.400 -0.112 0.000 2.502 87 K HA 0.627 4.948 4.320 0.000 0.000 0.257 87 K C -1.639 174.965 176.600 0.008 0.000 0.938 87 K CA -0.479 55.786 56.287 -0.037 0.000 0.819 87 K CB 2.292 34.769 32.500 -0.038 0.000 1.333 87 K HN -0.018 nan 8.250 nan 0.000 0.434 88 S N 1.980 117.750 115.700 0.118 0.000 2.756 88 S HA 0.460 4.930 4.470 0.000 0.000 0.303 88 S C -0.713 174.021 174.600 0.223 0.000 1.135 88 S CA -0.652 57.670 58.200 0.203 0.000 1.066 88 S CB 0.322 63.712 63.200 0.316 0.000 1.008 88 S HN 0.390 nan 8.310 nan 0.000 0.482 89 I N 3.377 124.086 120.570 0.233 0.000 2.359 89 I HA 0.348 4.518 4.170 0.000 0.000 0.284 89 I C -0.287 175.986 176.117 0.259 0.000 1.018 89 I CA -0.714 60.720 61.300 0.223 0.000 1.173 89 I CB 1.313 39.457 38.000 0.241 0.000 1.326 89 I HN 0.230 nan 8.210 nan 0.000 0.462 90 V N 5.484 125.490 119.914 0.153 0.000 2.607 90 V HA 0.096 4.216 4.120 0.000 0.000 0.289 90 V C 0.700 176.891 176.094 0.162 0.000 1.053 90 V CA -0.535 61.827 62.300 0.103 0.000 0.996 90 V CB 1.024 32.818 31.823 -0.048 0.000 0.995 90 V HN 0.612 nan 8.190 nan 0.000 0.476 91 H N 7.861 126.918 119.070 -0.022 0.000 3.094 91 H HA 0.008 4.564 4.556 0.000 0.000 0.320 91 H C -1.385 173.902 175.328 -0.067 0.000 1.000 91 H CA -0.864 55.026 56.048 -0.263 0.000 1.413 91 H CB 1.531 30.962 29.762 -0.552 0.000 1.405 91 H HN 0.426 nan 8.280 nan 0.000 0.586 92 P HA -0.101 nan 4.420 nan 0.000 0.221 92 P C 0.575 177.902 177.300 0.044 0.000 1.145 92 P CA 0.952 64.004 63.100 -0.081 0.000 0.795 92 P CB 0.398 32.029 31.700 -0.116 0.000 0.775 93 S N -1.974 113.859 115.700 0.221 0.000 2.575 93 S HA 0.083 4.553 4.470 0.000 0.000 0.237 93 S C 0.259 174.957 174.600 0.164 0.000 0.975 93 S CA -0.627 57.692 58.200 0.197 0.000 0.960 93 S CB -0.824 62.495 63.200 0.199 0.000 0.822 93 S HN 0.110 nan 8.310 nan 0.000 0.472 94 Y N 3.975 124.320 120.300 0.074 0.000 2.717 94 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 94 Y C 0.116 176.010 175.900 -0.010 0.000 1.217 94 Y CA -0.383 57.718 58.100 0.002 0.000 1.506 94 Y CB 0.195 38.658 38.460 0.004 0.000 1.268 94 Y HN 0.073 nan 8.280 nan 0.000 0.561 95 N N 3.658 121.944 118.700 -0.690 0.000 2.479 95 N HA 0.076 4.816 4.740 0.000 0.000 0.261 95 N C 0.231 175.174 175.510 -0.945 0.000 0.979 95 N CA 0.254 52.935 53.050 -0.615 0.000 0.930 95 N CB 1.375 39.678 38.487 -0.307 0.000 1.172 95 N HN 0.776 nan 8.380 nan 0.000 0.499 96 S N 3.019 118.225 115.700 -0.824 0.000 2.474 96 S HA -0.032 4.438 4.470 0.000 0.000 0.235 96 S C 1.077 175.498 174.600 -0.298 0.000 0.997 96 S CA 0.537 58.417 58.200 -0.532 0.000 0.949 96 S CB 0.093 63.173 63.200 -0.199 0.000 0.766 96 S HN 0.504 nan 8.310 nan 0.000 0.517 97 N N 2.005 120.536 118.700 -0.283 0.000 2.258 97 N HA -0.005 4.735 4.740 0.000 0.000 0.183 97 N C 2.001 177.358 175.510 -0.256 0.000 1.029 97 N CA 2.030 54.949 53.050 -0.218 0.000 0.857 97 N CB -0.915 37.472 38.487 -0.166 0.000 1.008 97 N HN 0.753 nan 8.380 nan 0.000 0.433 98 T N -0.977 113.423 114.554 -0.255 0.000 3.067 98 T HA 0.216 4.567 4.350 0.000 0.000 0.257 98 T C 1.074 175.597 174.700 -0.295 0.000 1.105 98 T CA 0.111 62.061 62.100 -0.249 0.000 1.104 98 T CB -0.064 68.706 68.868 -0.162 0.000 0.925 98 T HN 0.237 nan 8.240 nan 0.000 0.498 99 L N -0.108 120.943 121.223 -0.287 0.000 4.759 99 L HA -0.180 4.160 4.340 0.000 0.000 0.419 99 L C 0.377 177.256 176.870 0.014 0.000 1.093 99 L CA 0.261 55.008 54.840 -0.154 0.000 1.037 99 L CB -2.702 39.147 42.059 -0.351 0.000 2.095 99 L HN 0.537 nan 8.230 nan 0.000 0.739 100 N N 1.627 120.297 118.700 -0.049 0.000 2.518 100 N HA 0.075 4.816 4.740 0.000 0.000 0.266 100 N C 0.534 176.087 175.510 0.071 0.000 1.196 100 N CA 0.191 53.257 53.050 0.026 0.000 0.947 100 N CB 0.330 38.807 38.487 -0.016 0.000 1.098 100 N HN 0.299 nan 8.380 nan 0.000 0.450 101 N N 1.690 120.431 118.700 0.069 0.000 2.783 101 N HA -0.185 4.556 4.740 0.000 0.000 0.247 101 N C -1.267 174.235 175.510 -0.013 0.000 1.089 101 N CA 0.535 53.529 53.050 -0.093 0.000 0.690 101 N CB -1.151 37.205 38.487 -0.219 0.000 0.991 101 N HN 0.674 nan 8.380 nan 0.000 0.552 102 D N 1.380 121.825 120.400 0.074 0.000 2.545 102 D HA 0.379 5.019 4.640 0.000 0.000 0.227 102 D C 0.078 176.285 176.300 -0.155 0.000 1.150 102 D CA 0.142 54.165 54.000 0.039 0.000 1.046 102 D CB -0.277 40.652 40.800 0.215 0.000 1.098 102 D HN 0.506 nan 8.370 nan 0.000 0.502 103 I N 1.856 122.271 120.570 -0.259 0.000 2.752 103 I HA 0.449 4.619 4.170 0.000 0.000 0.295 103 I C -1.768 174.313 176.117 -0.060 0.000 1.219 103 I CA -0.918 60.258 61.300 -0.207 0.000 1.030 103 I CB 1.824 39.578 38.000 -0.410 0.000 1.259 103 I HN 0.142 nan 8.210 nan 0.000 0.423 104 M N 7.548 127.186 119.600 0.062 0.000 2.470 104 M HA 0.543 5.024 4.480 0.000 0.000 0.285 104 M C -2.333 174.103 176.300 0.227 0.000 1.213 104 M CA -0.613 54.789 55.300 0.170 0.000 0.901 104 M CB 2.300 34.949 32.600 0.081 0.000 1.718 104 M HN 0.522 nan 8.290 nan 0.000 0.469 105 L N 4.880 126.278 121.223 0.292 0.000 2.322 105 L HA 0.640 4.980 4.340 0.000 0.000 0.281 105 L C -1.134 175.935 176.870 0.332 0.000 1.014 105 L CA -0.684 54.345 54.840 0.315 0.000 0.815 105 L CB 2.082 44.295 42.059 0.257 0.000 1.247 105 L HN 0.674 nan 8.230 nan 0.000 0.421 106 I N 3.256 123.990 120.570 0.273 0.000 2.436 106 I HA 0.329 4.499 4.170 0.000 0.000 0.289 106 I C -0.252 175.759 176.117 -0.176 0.000 1.010 106 I CA -0.600 60.743 61.300 0.071 0.000 1.098 106 I CB 2.009 40.026 38.000 0.029 0.000 1.266 106 I HN 0.511 nan 8.210 nan 0.000 0.434 107 K N 7.093 127.161 120.400 -0.555 0.000 2.201 107 K HA 0.543 4.863 4.320 0.000 0.000 0.278 107 K C -0.880 175.392 176.600 -0.546 0.000 1.027 107 K CA -0.556 55.059 56.287 -1.121 0.000 0.909 107 K CB 0.999 32.669 32.500 -1.384 0.000 1.062 107 K HN 0.562 nan 8.250 nan 0.000 0.465 108 L N 4.518 125.463 121.223 -0.464 0.000 2.371 108 L HA 0.148 4.488 4.340 0.000 0.000 0.272 108 L C 1.532 178.273 176.870 -0.215 0.000 1.124 108 L CA -0.179 54.515 54.840 -0.244 0.000 0.816 108 L CB 0.906 42.870 42.059 -0.158 0.000 1.129 108 L HN 0.796 nan 8.230 nan 0.000 0.448 109 K N 0.907 121.224 120.400 -0.138 0.000 2.152 109 K HA -0.100 4.220 4.320 0.000 0.000 0.206 109 K C 0.368 176.918 176.600 -0.084 0.000 1.048 109 K CA 1.095 57.320 56.287 -0.103 0.000 0.933 109 K CB 0.248 32.707 32.500 -0.068 0.000 0.721 109 K HN 0.780 nan 8.250 nan 0.000 0.447 110 S N -1.467 114.189 115.700 -0.073 0.000 2.595 110 S HA 0.686 5.157 4.470 0.000 0.000 0.281 110 S C -0.885 173.687 174.600 -0.048 0.000 1.117 110 S CA -1.086 57.084 58.200 -0.050 0.000 0.873 110 S CB 1.903 65.085 63.200 -0.030 0.000 1.108 110 S HN 0.147 nan 8.310 nan 0.000 0.477 111 A N 0.917 123.720 122.820 -0.029 0.000 2.388 111 A HA 0.742 5.062 4.320 0.000 0.000 0.257 111 A C 0.654 178.238 177.584 -0.000 0.000 1.095 111 A CA -0.158 51.871 52.037 -0.013 0.000 0.791 111 A CB -0.361 18.643 19.000 0.006 0.000 1.029 111 A HN 1.567 nan 8.150 nan 0.000 0.489 112 A N 1.281 124.108 122.820 0.011 0.000 2.332 112 A HA 0.612 4.933 4.320 0.000 0.000 0.258 112 A C 0.816 178.413 177.584 0.023 0.000 1.087 112 A CA 0.329 52.378 52.037 0.021 0.000 0.802 112 A CB -0.115 18.906 19.000 0.035 0.000 1.042 112 A HN 1.902 nan 8.150 nan 0.000 0.489 113 S N 1.172 116.884 115.700 0.020 0.000 2.411 113 S HA 0.558 5.029 4.470 0.000 0.000 0.294 113 S C -0.037 174.579 174.600 0.027 0.000 1.115 113 S CA -0.464 57.747 58.200 0.019 0.000 1.071 113 S CB -0.281 62.925 63.200 0.009 0.000 0.967 113 S HN 0.571 nan 8.310 nan 0.000 0.488 114 L N 2.531 123.774 121.223 0.032 0.000 2.350 114 L HA 0.686 5.026 4.340 0.000 0.000 0.275 114 L C 0.831 177.721 176.870 0.033 0.000 1.099 114 L CA -0.314 54.549 54.840 0.039 0.000 0.808 114 L CB 0.788 42.875 42.059 0.047 0.000 1.149 114 L HN 0.913 nan 8.230 nan 0.000 0.442 115 N N -0.187 118.534 118.700 0.036 0.000 3.667 115 N HA 0.266 5.006 4.740 0.000 0.000 0.347 115 N C 0.574 176.105 175.510 0.036 0.000 1.550 115 N CA 0.150 53.218 53.050 0.030 0.000 0.731 115 N CB 0.392 nan 38.487 nan 0.000 2.741 115 N HN 0.525 nan 8.380 nan 0.000 0.555 116 S N -1.979 113.739 115.700 0.031 0.000 2.486 116 S HA 0.194 4.664 4.470 0.000 0.000 0.220 116 S C 2.078 176.697 174.600 0.032 0.000 1.011 116 S CA 1.508 59.727 58.200 0.033 0.000 0.921 116 S CB -0.131 63.085 63.200 0.027 0.000 0.785 116 S HN 1.106 nan 8.310 nan 0.000 0.517 117 R N 0.794 121.311 120.500 0.029 0.000 2.254 117 R HA 0.582 4.922 4.340 0.000 0.000 0.195 117 R C 0.631 176.951 176.300 0.033 0.000 0.957 117 R CA 0.803 56.919 56.100 0.027 0.000 1.024 117 R CB -0.553 29.762 30.300 0.025 0.000 0.952 117 R HN 0.370 nan 8.270 nan 0.000 0.484 118 V N 0.188 120.127 119.914 0.043 0.000 2.524 118 V HA 0.810 4.931 4.120 0.000 0.000 0.297 118 V C -0.727 175.409 176.094 0.070 0.000 1.035 118 V CA -0.738 61.596 62.300 0.057 0.000 0.867 118 V CB 1.166 33.022 31.823 0.055 0.000 1.004 118 V HN 0.683 nan 8.190 nan 0.000 0.426 119 A N 3.388 126.267 122.820 0.098 0.000 2.612 119 A HA 0.914 5.234 4.320 0.000 0.000 0.293 119 A C -0.277 177.404 177.584 0.162 0.000 1.075 119 A CA -0.236 51.869 52.037 0.115 0.000 0.680 119 A CB 1.961 21.028 19.000 0.112 0.000 1.279 119 A HN 1.065 nan 8.150 nan 0.000 0.411 120 S N 0.097 115.874 115.700 0.130 0.000 2.652 120 S HA 0.723 5.194 4.470 0.000 0.000 0.270 120 S C -0.189 174.464 174.600 0.087 0.000 1.243 120 S CA -0.332 57.944 58.200 0.126 0.000 0.999 120 S CB 1.056 64.309 63.200 0.087 0.000 0.973 120 S HN 1.450 nan 8.310 nan 0.000 0.544 121 I N 1.071 121.645 120.570 0.005 0.000 2.493 121 I HA 0.476 4.646 4.170 0.000 0.000 0.298 121 I C -0.225 175.830 176.117 -0.103 0.000 0.998 121 I CA -0.314 60.878 61.300 -0.180 0.000 1.137 121 I CB 1.900 39.559 38.000 -0.568 0.000 1.310 121 I HN 0.805 nan 8.210 nan 0.000 0.445 122 S N 6.633 122.272 115.700 -0.102 0.000 2.565 122 S HA 0.473 4.943 4.470 0.000 0.000 0.276 122 S C -0.055 174.513 174.600 -0.053 0.000 1.326 122 S CA -0.604 57.562 58.200 -0.057 0.000 1.045 122 S CB 0.419 63.592 63.200 -0.045 0.000 0.918 122 S HN 0.489 nan 8.310 nan 0.000 0.505 123 L N 4.020 125.228 121.223 -0.024 0.000 2.436 123 L HA 0.336 4.676 4.340 0.000 0.000 0.265 123 L C -1.748 175.117 176.870 -0.008 0.000 1.168 123 L CA -1.872 52.966 54.840 -0.004 0.000 0.815 123 L CB 0.209 42.275 42.059 0.012 0.000 1.109 123 L HN 0.397 nan 8.230 nan 0.000 0.462 124 P HA 0.212 nan 4.420 nan 0.000 0.275 124 P C -0.393 176.905 177.300 -0.004 0.000 1.228 124 P CA -0.242 62.854 63.100 -0.007 0.000 0.786 124 P CB 0.689 32.386 31.700 -0.005 0.000 0.927 128 c N 2.002 120.573 118.600 -0.049 0.000 2.652 128 c HA 0.793 5.363 4.570 0.000 0.000 0.412 128 c C 1.429 175.456 174.090 -0.105 0.000 1.294 128 c CA 0.265 56.548 56.329 -0.077 0.000 2.127 128 c CB -0.274 42.193 42.510 -0.071 0.000 2.691 128 c HN 1.091 nan 8.230 nan 0.000 0.615 129 A N 2.822 125.543 122.820 -0.165 0.000 2.302 129 A HA 0.656 4.976 4.320 0.000 0.000 0.285 129 A C 0.422 177.897 177.584 -0.181 0.000 1.105 129 A CA -0.214 51.717 52.037 -0.177 0.000 0.816 129 A CB 0.358 19.221 19.000 -0.229 0.000 1.067 129 A HN 1.054 nan 8.150 nan 0.000 0.489 133 G N 0.684 109.445 108.800 -0.064 0.000 2.234 133 G HA2 -0.101 3.859 3.960 0.000 0.000 0.235 133 G HA3 -0.101 3.859 3.960 0.000 0.000 0.235 133 G C 0.549 175.412 174.900 -0.061 0.000 0.997 133 G CA 0.589 45.656 45.100 -0.055 0.000 0.623 133 G HN 1.760 nan 8.290 nan 0.000 0.514 134 T N 2.118 116.625 114.554 -0.079 0.000 2.902 134 T HA 0.532 4.882 4.350 0.000 0.000 0.301 134 T C 0.637 175.294 174.700 -0.073 0.000 1.012 134 T CA 1.076 63.129 62.100 -0.078 0.000 1.151 134 T CB 1.162 69.966 68.868 -0.107 0.000 0.946 134 T HN 1.182 nan 8.240 nan 0.000 0.542 135 Q N 1.504 121.277 119.800 -0.046 0.000 2.267 135 Q HA 0.506 4.846 4.340 0.000 0.000 0.255 135 Q C -0.097 175.888 176.000 -0.026 0.000 0.923 135 Q CA -0.769 55.017 55.803 -0.028 0.000 0.925 135 Q CB 0.318 29.057 28.738 0.002 0.000 1.195 135 Q HN 0.964 nan 8.270 nan 0.000 0.417 136 c N 1.050 119.636 118.600 -0.023 0.000 2.971 136 c HA 0.835 5.405 4.570 0.000 0.000 0.310 136 c C -0.618 173.480 174.090 0.012 0.000 1.285 136 c CA -0.815 55.503 56.329 -0.019 0.000 1.593 136 c CB 1.595 44.074 42.510 -0.051 0.000 2.076 136 c HN 1.028 nan 8.230 nan 0.000 0.472 137 L N 2.256 123.494 121.223 0.026 0.000 2.287 137 L HA 0.706 5.046 4.340 0.000 0.000 0.287 137 L C -0.791 176.092 176.870 0.022 0.000 1.022 137 L CA 0.023 54.890 54.840 0.046 0.000 0.814 137 L CB 0.319 42.427 42.059 0.081 0.000 1.217 137 L HN 0.569 nan 8.230 nan 0.000 0.420 138 I N 4.214 124.781 120.570 -0.006 0.000 2.441 138 I HA 0.610 4.780 4.170 0.000 0.000 0.295 138 I C -0.236 175.847 176.117 -0.057 0.000 0.994 138 I CA -0.362 60.929 61.300 -0.015 0.000 1.144 138 I CB 1.917 39.911 38.000 -0.010 0.000 1.314 138 I HN 0.740 nan 8.210 nan 0.000 0.445 139 S N 3.261 118.921 115.700 -0.066 0.000 2.588 139 S HA 1.002 5.472 4.470 0.000 0.000 0.275 139 S C -0.528 173.953 174.600 -0.198 0.000 1.130 139 S CA -0.769 57.319 58.200 -0.186 0.000 0.855 139 S CB 2.486 65.534 63.200 -0.254 0.000 1.116 139 S HN 1.107 nan 8.310 nan 0.000 0.472 140 G N -0.234 108.360 108.800 -0.343 0.000 2.328 140 G HA2 0.403 4.363 3.960 0.000 0.000 0.295 140 G HA3 0.403 4.363 3.960 0.000 0.000 0.295 140 G C -1.428 173.249 174.900 -0.372 0.000 1.413 140 G CA -0.806 44.117 45.100 -0.294 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.232 122.478 121.300 -0.091 0.000 3.067 141 W HA 0.395 5.055 4.660 0.000 0.000 0.417 141 W C 1.038 177.553 176.519 -0.006 0.000 1.029 141 W CA -0.139 57.107 57.345 -0.165 0.000 1.992 141 W CB 0.880 30.043 29.460 -0.494 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.142 110.091 108.800 0.249 0.000 2.621 142 G HA2 -0.061 3.900 3.960 0.000 0.000 0.271 142 G HA3 -0.061 3.900 3.960 0.000 0.000 0.271 142 G C 0.059 175.066 174.900 0.179 0.000 1.236 142 G CA -0.422 44.866 45.100 0.315 0.000 0.958 142 G HN -0.059 nan 8.290 nan 0.000 0.512 143 N N -0.714 118.011 118.700 0.042 0.000 2.356 143 N HA -0.021 4.719 4.740 0.000 0.000 0.252 143 N C 1.492 176.916 175.510 -0.144 0.000 1.241 143 N CA 0.812 53.656 53.050 -0.344 0.000 0.861 143 N CB 0.921 39.187 38.487 -0.368 0.000 1.075 143 N HN 0.491 nan 8.380 nan 0.000 0.461 144 T N -1.309 113.151 114.554 -0.158 0.000 3.069 144 T HA 0.194 4.545 4.350 0.000 0.000 0.252 144 T C 0.154 174.814 174.700 -0.067 0.000 1.053 144 T CA -0.213 61.841 62.100 -0.077 0.000 0.964 144 T CB 0.073 68.909 68.868 -0.053 0.000 1.005 144 T HN 0.176 nan 8.240 nan 0.000 0.532 145 K N 1.272 121.616 120.400 -0.093 0.000 2.270 145 K HA 0.572 4.892 4.320 0.000 0.000 0.255 145 K C 1.201 177.775 176.600 -0.044 0.000 0.936 145 K CA -0.160 56.090 56.287 -0.062 0.000 0.809 145 K CB 1.673 34.132 32.500 -0.069 0.000 1.131 145 K HN 0.387 nan 8.250 nan 0.000 0.427 146 S N -0.076 115.612 115.700 -0.019 0.000 2.406 146 S HA 0.053 4.523 4.470 0.000 0.000 0.224 146 S C 1.224 175.823 174.600 -0.002 0.000 1.030 146 S CA 0.640 58.838 58.200 -0.003 0.000 0.958 146 S CB -0.011 63.193 63.200 0.007 0.000 0.811 146 S HN 0.804 nan 8.310 nan 0.000 0.489 147 S N 0.396 116.092 115.700 -0.007 0.000 2.622 147 S HA 0.723 5.194 4.470 0.000 0.000 0.283 147 S C 0.327 174.920 174.600 -0.011 0.000 1.197 147 S CA -0.360 57.838 58.200 -0.003 0.000 1.146 147 S CB 0.316 nan 63.200 nan 0.000 1.007 147 S HN 1.208 nan 8.310 nan 0.000 0.478 148 G N 0.862 109.653 108.800 -0.014 0.000 2.298 148 G HA2 0.382 4.342 3.960 0.000 0.000 0.309 148 G HA3 0.382 4.342 3.960 0.000 0.000 0.309 148 G C -0.712 174.159 174.900 -0.048 0.000 1.279 148 G CA -0.114 44.974 45.100 -0.020 0.000 1.042 148 G HN 1.035 nan 8.290 nan 0.000 0.480 149 T N 0.134 114.651 114.554 -0.061 0.000 2.991 149 T HA 0.692 5.043 4.350 0.000 0.000 0.303 149 T C -0.810 173.805 174.700 -0.143 0.000 1.015 149 T CA 0.329 62.350 62.100 -0.131 0.000 1.007 149 T CB 1.516 70.376 68.868 -0.014 0.000 1.034 149 T HN 1.536 nan 8.240 nan 0.000 0.446 150 S N 2.922 118.446 115.700 -0.292 0.000 2.536 150 S HA 0.438 4.908 4.470 0.000 0.000 0.246 150 S C -1.662 172.788 174.600 -0.249 0.000 1.077 150 S CA -0.584 57.518 58.200 -0.164 0.000 1.091 150 S CB 0.139 63.289 63.200 -0.083 0.000 1.148 150 S HN 0.542 nan 8.310 nan 0.000 0.447 151 Y N 4.867 125.195 120.300 0.047 0.000 2.327 151 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 151 Y C -1.427 174.509 175.900 0.060 0.000 1.035 151 Y CA -1.497 56.641 58.100 0.062 0.000 1.165 151 Y CB 0.708 39.209 38.460 0.068 0.000 1.181 151 Y HN 0.468 nan 8.280 nan 0.000 0.494 152 P HA 0.128 nan 4.420 nan 0.000 0.276 152 P C -0.428 176.987 177.300 0.191 0.000 1.244 152 P CA -0.253 62.940 63.100 0.154 0.000 0.801 152 P CB 1.756 33.525 31.700 0.115 0.000 1.006 153 D N -0.459 120.031 120.400 0.150 0.000 2.201 153 D HA 0.001 4.641 4.640 0.000 0.000 0.209 153 D C 0.848 177.284 176.300 0.227 0.000 0.961 153 D CA 0.978 55.056 54.000 0.131 0.000 0.861 153 D CB -0.053 40.798 40.800 0.086 0.000 0.997 153 D HN 0.285 nan 8.370 nan 0.000 0.486 154 V N -0.318 119.728 119.914 0.220 0.000 2.837 154 V HA 0.405 4.525 4.120 0.000 0.000 0.310 154 V C 0.115 176.284 176.094 0.126 0.000 1.059 154 V CA -1.246 61.198 62.300 0.240 0.000 1.004 154 V CB 1.614 33.503 31.823 0.110 0.000 1.045 154 V HN -0.102 nan 8.190 nan 0.000 0.465 155 L N 3.265 124.445 121.223 -0.072 0.000 2.455 155 L HA 0.390 4.730 4.340 0.000 0.000 0.272 155 L C 0.222 176.847 176.870 -0.409 0.000 1.174 155 L CA 0.666 55.112 54.840 -0.656 0.000 0.869 155 L CB -0.100 41.519 42.059 -0.735 0.000 1.130 155 L HN 0.741 nan 8.230 nan 0.000 0.474 156 K N 3.909 124.044 120.400 -0.440 0.000 2.156 156 K HA 0.531 4.851 4.320 0.000 0.000 0.250 156 K C -0.977 175.368 176.600 -0.426 0.000 0.955 156 K CA -0.392 55.689 56.287 -0.344 0.000 0.855 156 K CB 1.636 34.002 32.500 -0.223 0.000 1.101 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.559 119.803 118.600 -0.593 0.000 2.707 157 c HA 0.710 5.280 4.570 0.000 0.000 0.313 157 c C -1.013 172.711 174.090 -0.610 0.000 1.209 157 c CA -0.803 55.120 56.329 -0.677 0.000 1.635 157 c CB 1.426 43.346 42.510 -0.983 0.000 2.206 157 c HN 0.759 nan 8.230 nan 0.000 0.485 158 L N 2.431 123.510 121.223 -0.240 0.000 2.526 158 L HA 0.522 4.862 4.340 0.000 0.000 0.263 158 L C -1.106 175.836 176.870 0.120 0.000 0.943 158 L CA -0.168 54.681 54.840 0.016 0.000 0.859 158 L CB 1.240 43.323 42.059 0.040 0.000 1.313 158 L HN 0.634 nan 8.230 nan 0.000 0.406 159 K N 4.013 124.551 120.400 0.230 0.000 2.211 159 K HA 0.877 5.197 4.320 0.000 0.000 0.275 159 K C -0.951 175.782 176.600 0.223 0.000 1.024 159 K CA -0.374 56.026 56.287 0.189 0.000 0.887 159 K CB 1.682 34.297 32.500 0.191 0.000 1.084 159 K HN 0.714 nan 8.250 nan 0.000 0.463 160 A N 4.278 127.161 122.820 0.105 0.000 2.515 160 A HA 0.640 4.960 4.320 0.000 0.000 0.298 160 A C -2.784 174.729 177.584 -0.118 0.000 1.059 160 A CA -1.556 50.469 52.037 -0.020 0.000 0.698 160 A CB 1.507 20.494 19.000 -0.022 0.000 1.289 160 A HN 0.452 nan 8.150 nan 0.000 0.404 161 P HA 0.518 nan 4.420 nan 0.000 0.287 161 P C -0.602 176.621 177.300 -0.128 0.000 1.270 161 P CA -0.389 62.617 63.100 -0.156 0.000 0.844 161 P CB 1.039 32.640 31.700 -0.166 0.000 1.068 162 I N 1.844 122.358 120.570 -0.094 0.000 2.529 162 I HA 0.121 4.292 4.170 0.000 0.000 0.284 162 I C 0.785 176.881 176.117 -0.036 0.000 1.082 162 I CA -0.265 61.002 61.300 -0.055 0.000 1.406 162 I CB 0.173 38.058 38.000 -0.191 0.000 1.405 162 I HN 0.108 nan 8.210 nan 0.000 0.548 163 L N 4.831 126.073 121.223 0.032 0.000 2.352 163 L HA 0.385 4.725 4.340 0.000 0.000 0.269 163 L C 0.547 177.438 176.870 0.034 0.000 1.034 163 L CA -0.747 54.105 54.840 0.020 0.000 0.806 163 L CB 1.593 43.672 42.059 0.033 0.000 1.244 163 L HN 0.653 nan 8.230 nan 0.000 0.447 164 S N -1.413 114.298 115.700 0.019 0.000 2.579 164 S HA -0.089 4.381 4.470 0.000 0.000 0.275 164 S C 0.718 175.346 174.600 0.046 0.000 1.345 164 S CA 0.005 58.218 58.200 0.021 0.000 1.031 164 S CB 1.292 64.499 63.200 0.011 0.000 0.892 164 S HN 0.676 nan 8.310 nan 0.000 0.529 165 D N 2.483 122.910 120.400 0.046 0.000 2.149 165 D HA -0.144 4.496 4.640 0.000 0.000 0.198 165 D C 2.466 178.801 176.300 0.058 0.000 0.990 165 D CA 1.935 55.973 54.000 0.063 0.000 0.839 165 D CB -1.123 39.708 40.800 0.052 0.000 0.948 165 D HN 0.907 nan 8.370 nan 0.000 0.460 166 S N -0.050 115.675 115.700 0.041 0.000 2.356 166 S HA -0.182 4.288 4.470 0.000 0.000 0.223 166 S C 2.223 176.846 174.600 0.038 0.000 1.032 166 S CA 2.615 60.836 58.200 0.035 0.000 1.005 166 S CB -0.890 62.324 63.200 0.023 0.000 0.867 166 S HN 0.596 nan 8.310 nan 0.000 0.449 167 S N -0.276 115.444 115.700 0.035 0.000 2.383 167 S HA -0.131 4.339 4.470 0.000 0.000 0.227 167 S C 2.129 176.757 174.600 0.046 0.000 1.026 167 S CA 1.092 59.309 58.200 0.029 0.000 0.981 167 S CB -1.296 61.917 63.200 0.021 0.000 0.818 167 S HN 0.730 nan 8.310 nan 0.000 0.472 168 c N 2.249 120.894 118.600 0.076 0.000 2.432 168 c HA 0.027 4.597 4.570 0.000 0.000 0.277 168 c C 2.715 176.896 174.090 0.152 0.000 1.249 168 c CA 1.243 57.647 56.329 0.123 0.000 1.725 168 c CB -1.236 41.349 42.510 0.126 0.000 2.028 168 c HN 0.653 nan 8.230 nan 0.000 0.477 169 K N 0.388 120.857 120.400 0.115 0.000 2.211 169 K HA -0.065 4.255 4.320 0.000 0.000 0.203 169 K C 2.166 178.818 176.600 0.087 0.000 1.050 169 K CA 1.567 57.924 56.287 0.117 0.000 0.945 169 K CB -0.130 32.423 32.500 0.088 0.000 0.732 169 K HN 0.466 nan 8.250 nan 0.000 0.451 170 S N 0.896 116.625 115.700 0.048 0.000 2.387 170 S HA -0.067 4.403 4.470 0.000 0.000 0.226 170 S C 2.094 176.673 174.600 -0.034 0.000 1.026 170 S CA 1.006 59.214 58.200 0.012 0.000 0.972 170 S CB -0.024 63.177 63.200 0.002 0.000 0.814 170 S HN 0.404 nan 8.310 nan 0.000 0.477 171 A N 0.209 122.986 122.820 -0.073 0.000 1.968 171 A HA 0.064 4.385 4.320 0.000 0.000 0.217 171 A C 0.307 177.595 177.584 -0.493 0.000 1.169 171 A CA 0.905 52.763 52.037 -0.297 0.000 0.638 171 A CB -0.288 18.503 19.000 -0.348 0.000 0.812 171 A HN 0.538 nan 8.150 nan 0.000 0.446 172 Y N -0.745 119.588 120.300 0.056 0.000 2.662 172 Y HA 0.351 4.901 4.550 0.000 0.000 0.358 172 Y C -2.776 173.188 175.900 0.106 0.000 1.041 172 Y CA -3.037 55.130 58.100 0.113 0.000 1.184 172 Y CB 0.423 38.997 38.460 0.191 0.000 1.114 172 Y HN 0.069 nan 8.280 nan 0.000 0.650 173 P HA 0.048 nan 4.420 nan 0.000 0.260 173 P C 0.967 178.338 177.300 0.120 0.000 1.185 173 P CA 1.465 64.633 63.100 0.114 0.000 0.763 173 P CB 0.613 32.352 31.700 0.066 0.000 0.776 174 G N 3.260 112.122 108.800 0.102 0.000 2.168 174 G HA2 -0.321 3.640 3.960 0.000 0.000 0.257 174 G HA3 -0.321 3.640 3.960 0.000 0.000 0.257 174 G C 0.645 175.598 174.900 0.088 0.000 0.997 174 G CA 0.325 45.473 45.100 0.079 0.000 0.708 174 G HN 0.588 nan 8.290 nan 0.000 0.520 175 Q N -1.187 118.704 119.800 0.152 0.000 2.245 175 Q HA 0.333 4.673 4.340 0.000 0.000 0.250 175 Q C 0.757 176.888 176.000 0.220 0.000 0.830 175 Q CA -0.223 55.676 55.803 0.160 0.000 0.950 175 Q CB 1.055 29.941 28.738 0.246 0.000 1.124 175 Q HN 0.498 nan 8.270 nan 0.000 0.502 176 I N 2.632 123.330 120.570 0.214 0.000 2.371 176 I HA 0.146 4.316 4.170 0.000 0.000 0.290 176 I C 0.848 177.043 176.117 0.130 0.000 1.028 176 I CA 0.171 61.586 61.300 0.190 0.000 1.345 176 I CB 0.624 38.723 38.000 0.165 0.000 1.407 176 I HN 0.083 nan 8.210 nan 0.000 0.501 177 T N 1.322 115.951 114.554 0.124 0.000 2.910 177 T HA 0.290 4.640 4.350 0.000 0.000 0.279 177 T C 1.175 175.927 174.700 0.086 0.000 0.989 177 T CA -0.263 61.889 62.100 0.086 0.000 0.968 177 T CB 1.212 70.123 68.868 0.071 0.000 1.135 177 T HN 0.554 nan 8.240 nan 0.000 0.562 178 S N 0.123 115.859 115.700 0.060 0.000 2.507 178 S HA -0.050 4.420 4.470 0.000 0.000 0.235 178 S C 1.013 175.653 174.600 0.066 0.000 0.988 178 S CA 0.171 58.401 58.200 0.051 0.000 0.944 178 S CB -0.607 62.603 63.200 0.017 0.000 0.762 178 S HN 0.698 nan 8.310 nan 0.000 0.526 179 N N 0.927 119.681 118.700 0.090 0.000 2.251 179 N HA 0.374 5.114 4.740 0.000 0.000 0.217 179 N C -0.464 175.168 175.510 0.204 0.000 1.124 179 N CA 0.245 53.381 53.050 0.144 0.000 0.843 179 N CB 0.242 38.833 38.487 0.173 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.303 120.010 119.600 0.179 0.000 2.550 180 M HA 0.465 4.946 4.480 0.000 0.000 0.292 180 M C -1.280 175.144 176.300 0.205 0.000 1.221 180 M CA -1.040 54.345 55.300 0.142 0.000 0.873 180 M CB 2.587 35.252 32.600 0.108 0.000 1.727 180 M HN -0.043 nan 8.290 nan 0.000 0.459 181 F N -0.811 119.181 119.950 0.071 0.000 2.613 181 F HA 0.842 5.369 4.527 0.000 0.000 0.310 181 F C -1.470 174.380 175.800 0.084 0.000 1.085 181 F CA -1.179 56.859 58.000 0.063 0.000 0.945 181 F CB 0.859 39.893 39.000 0.057 0.000 1.298 181 F HN 0.499 nan 8.300 nan 0.000 0.455 182 c N 2.309 121.072 118.600 0.271 0.000 2.366 182 c HA 0.933 5.503 4.570 0.000 0.000 0.345 182 c C 0.045 174.324 174.090 0.315 0.000 1.209 182 c CA -0.067 56.371 56.329 0.181 0.000 2.050 182 c CB 0.614 43.198 42.510 0.123 0.000 2.359 182 c HN 1.063 nan 8.230 nan 0.000 0.527 183 A N 2.409 125.392 122.820 0.271 0.000 2.476 183 A HA 0.638 4.958 4.320 0.000 0.000 0.280 183 A C -1.463 176.166 177.584 0.074 0.000 1.081 183 A CA -0.379 51.740 52.037 0.137 0.000 0.753 183 A CB 0.291 19.303 19.000 0.019 0.000 1.248 183 A HN 0.780 nan 8.150 nan 0.000 0.424 184 Y N 2.626 122.959 120.300 0.055 0.000 2.336 184 Y HA 0.306 4.857 4.550 0.000 0.000 0.335 184 Y C 1.344 177.262 175.900 0.030 0.000 1.046 184 Y CA -0.407 57.716 58.100 0.038 0.000 1.198 184 Y CB 1.077 39.557 38.460 0.033 0.000 1.182 184 Y HN 0.644 nan 8.280 nan 0.000 0.502 185 L N 2.122 123.426 121.223 0.134 0.000 2.275 185 L HA -0.163 4.177 4.340 0.000 0.000 0.215 185 L C 2.342 179.259 176.870 0.078 0.000 1.119 185 L CA 1.404 56.290 54.840 0.078 0.000 0.790 185 L CB -0.537 41.548 42.059 0.044 0.000 0.919 185 L HN 0.921 nan 8.230 nan 0.000 0.443 186 E N 0.754 121.019 120.200 0.108 0.000 2.274 186 E HA 0.206 4.556 4.350 0.000 0.000 0.194 186 E C 1.251 177.886 176.600 0.059 0.000 0.996 186 E CA 0.740 57.181 56.400 0.068 0.000 0.840 186 E CB -0.449 29.285 29.700 0.057 0.000 0.772 186 E HN 0.544 nan 8.360 nan 0.000 0.491 187 G N 0.515 109.370 108.800 0.092 0.000 3.436 187 G HA2 -0.007 3.953 3.960 0.000 0.000 0.685 187 G HA3 -0.007 3.953 3.960 0.000 0.000 0.685 187 G C -0.124 174.807 174.900 0.052 0.000 1.039 187 G CA -0.201 44.944 45.100 0.074 0.000 0.879 187 G HN 0.811 nan 8.290 nan 0.000 0.478 188 K N 0.561 120.993 120.400 0.054 0.000 7.036 188 K HA -0.011 4.309 4.320 0.000 0.000 0.759 188 K C -0.456 176.247 176.600 0.172 0.000 2.417 188 K CA 1.467 57.807 56.287 0.090 0.000 1.750 188 K CB -0.229 32.297 32.500 0.043 0.000 1.984 188 K HN 1.078 nan 8.250 nan 0.000 0.300 189 D N 0.015 120.492 120.400 0.128 0.000 2.764 189 D HA 0.334 4.974 4.640 0.000 0.000 0.293 189 D C -1.058 175.307 176.300 0.109 0.000 1.287 189 D CA -0.368 53.714 54.000 0.136 0.000 0.768 189 D CB 1.599 42.465 40.800 0.109 0.000 1.288 189 D HN 0.232 nan 8.370 nan 0.000 0.426 190 S N -0.315 115.459 115.700 0.123 0.000 2.652 190 S HA 0.707 5.177 4.470 0.000 0.000 0.270 190 S C -0.306 174.337 174.600 0.071 0.000 1.243 190 S CA -0.423 57.840 58.200 0.106 0.000 0.999 190 S CB 1.299 64.579 63.200 0.132 0.000 0.973 190 S HN 0.551 nan 8.310 nan 0.000 0.544 191 c N 0.379 119.028 118.600 0.082 0.000 3.316 191 c HA 0.455 5.025 4.570 0.000 0.000 0.360 191 c C -1.386 172.784 174.090 0.134 0.000 1.560 191 c CA -0.635 55.743 56.329 0.082 0.000 1.229 191 c CB 1.038 43.577 42.510 0.049 0.000 1.823 191 c HN 0.855 nan 8.230 nan 0.000 0.440 192 Q N 0.704 120.598 119.800 0.158 0.000 2.269 192 Q HA 0.408 4.748 4.340 0.000 0.000 0.300 192 Q C 0.948 177.157 176.000 0.347 0.000 1.070 192 Q CA 2.229 58.175 55.803 0.238 0.000 0.957 192 Q CB 0.219 29.108 28.738 0.252 0.000 1.131 192 Q HN 1.491 nan 8.270 nan 0.000 0.377 193 G N 2.746 111.741 108.800 0.325 0.000 2.201 193 G HA2 -0.198 3.763 3.960 0.000 0.000 0.212 193 G HA3 -0.198 3.763 3.960 0.000 0.000 0.212 193 G C 0.420 175.558 174.900 0.396 0.000 0.994 193 G CA 0.101 45.441 45.100 0.401 0.000 0.644 193 G HN 0.623 nan 8.290 nan 0.000 0.508 194 D N 0.809 121.371 120.400 0.270 0.000 2.366 194 D HA 0.212 4.852 4.640 0.000 0.000 0.205 194 D C 1.369 177.771 176.300 0.171 0.000 1.022 194 D CA 0.585 54.712 54.000 0.212 0.000 0.868 194 D CB 0.196 41.088 40.800 0.154 0.000 0.953 194 D HN 0.307 nan 8.370 nan 0.000 0.514 195 S N -0.451 115.352 115.700 0.172 0.000 2.573 195 S HA 0.235 4.705 4.470 0.000 0.000 0.297 195 S C 1.552 176.172 174.600 0.033 0.000 1.280 195 S CA 1.056 59.346 58.200 0.149 0.000 1.061 195 S CB 0.670 64.042 63.200 0.287 0.000 0.812 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.310 111.116 108.800 0.010 0.000 2.234 196 G HA2 -0.211 3.750 3.960 0.000 0.000 0.260 196 G HA3 -0.211 3.750 3.960 0.000 0.000 0.260 196 G C 0.463 175.393 174.900 0.049 0.000 0.987 196 G CA 0.110 45.197 45.100 -0.021 0.000 0.625 196 G HN 1.152 nan 8.290 nan 0.000 0.532 197 G N 0.915 109.769 108.800 0.091 0.000 2.634 197 G HA2 0.559 4.519 3.960 0.000 0.000 0.255 197 G HA3 0.559 4.519 3.960 0.000 0.000 0.255 197 G C -1.751 173.228 174.900 0.132 0.000 1.205 197 G CA -0.117 45.051 45.100 0.113 0.000 0.884 197 G HN 0.381 nan 8.290 nan 0.000 0.549 198 P HA 0.313 nan 4.420 nan 0.000 0.282 198 P C -0.822 176.543 177.300 0.108 0.000 1.249 198 P CA -0.401 62.792 63.100 0.154 0.000 0.806 198 P CB 1.890 33.750 31.700 0.268 0.000 0.984 199 V N 3.565 123.524 119.914 0.074 0.000 2.357 199 V HA 0.170 4.290 4.120 0.000 0.000 0.281 199 V C 0.155 176.264 176.094 0.025 0.000 1.015 199 V CA -0.636 61.669 62.300 0.009 0.000 0.827 199 V CB 1.708 33.503 31.823 -0.047 0.000 1.018 199 V HN 0.268 nan 8.190 nan 0.000 0.432 200 V N 4.052 123.974 119.914 0.014 0.000 2.370 200 V HA 0.450 4.571 4.120 0.000 0.000 0.283 200 V C -0.107 175.972 176.094 -0.025 0.000 1.023 200 V CA -0.306 61.977 62.300 -0.028 0.000 0.857 200 V CB 1.532 33.325 31.823 -0.049 0.000 0.985 200 V HN 0.951 nan 8.190 nan 0.000 0.443 201 c N 2.772 121.343 118.600 -0.048 0.000 2.396 201 c HA 0.552 5.122 4.570 0.000 0.000 0.321 201 c C 0.897 174.958 174.090 -0.048 0.000 1.233 201 c CA -0.837 55.463 56.329 -0.049 0.000 1.440 201 c CB 0.473 42.935 42.510 -0.080 0.000 2.110 201 c HN 1.000 nan 8.230 nan 0.000 0.473 202 S N 1.401 117.082 115.700 -0.032 0.000 3.631 202 S HA -0.113 4.357 4.470 0.000 0.000 0.366 202 S C 1.251 175.831 174.600 -0.032 0.000 0.993 202 S CA 1.559 59.742 58.200 -0.027 0.000 1.167 202 S CB -1.485 61.695 63.200 -0.033 0.000 0.909 202 S HN 2.444 nan 8.310 nan 0.000 0.478 203 G N -0.675 108.104 108.800 -0.035 0.000 2.175 203 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 203 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 203 G C 0.067 174.912 174.900 -0.092 0.000 0.979 203 G CA 1.055 46.123 45.100 -0.054 0.000 0.663 203 G HN 0.588 nan 8.290 nan 0.000 0.533 210 Q N 2.450 122.272 119.800 0.037 0.000 2.392 210 Q HA 0.509 4.849 4.340 0.000 0.000 0.219 210 Q C 0.594 176.766 176.000 0.287 0.000 0.895 210 Q CA 0.831 56.679 55.803 0.075 0.000 0.929 210 Q CB 1.800 30.500 28.738 -0.065 0.000 1.077 210 Q HN 0.772 nan 8.270 nan 0.000 0.532 211 G N 0.119 109.105 108.800 0.310 0.000 2.695 211 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 211 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 211 G C -1.382 173.642 174.900 0.206 0.000 1.410 211 G CA -0.582 44.742 45.100 0.375 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.782 121.465 120.570 0.188 0.000 2.466 212 I HA 0.241 4.411 4.170 0.000 0.000 0.289 212 I C -0.012 176.231 176.117 0.211 0.000 1.026 212 I CA -1.025 60.372 61.300 0.162 0.000 1.078 212 I CB 2.294 40.349 38.000 0.092 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.208 125.272 119.914 0.249 0.000 2.509 213 V HA -0.053 4.067 4.120 0.000 0.000 0.297 213 V C 0.850 176.968 176.094 0.040 0.000 1.014 213 V CA 0.874 63.267 62.300 0.155 0.000 1.127 213 V CB 0.753 32.685 31.823 0.182 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.065 120.679 115.700 -0.143 0.000 3.393 214 S HA 0.370 4.840 4.470 0.000 0.000 0.209 214 S C -0.055 174.612 174.600 0.112 0.000 0.897 214 S CA 0.030 58.286 58.200 0.094 0.000 0.825 214 S CB 0.562 63.824 63.200 0.102 0.000 0.898 214 S HN 0.875 nan 8.310 nan 0.000 0.615 215 W N 0.033 121.160 121.300 -0.290 0.000 2.961 215 W HA 0.669 5.329 4.660 0.000 0.000 0.368 215 W C -0.229 176.107 176.519 -0.306 0.000 1.213 215 W CA -0.409 56.774 57.345 -0.270 0.000 1.173 215 W CB 0.294 29.597 29.460 -0.261 0.000 1.487 215 W HN 0.601 nan 8.180 nan 0.000 0.585 216 G N 0.153 108.978 108.800 0.043 0.000 2.435 216 G HA2 0.439 4.399 3.960 0.000 0.000 0.296 216 G HA3 0.439 4.399 3.960 0.000 0.000 0.296 216 G C -1.891 173.145 174.900 0.226 0.000 1.240 216 G CA 0.002 45.020 45.100 -0.136 0.000 0.872 216 G HN 0.714 nan 8.290 nan 0.000 0.480 220 c N 1.077 119.709 118.600 0.054 0.000 2.975 220 c HA 0.789 5.359 4.570 0.000 0.000 0.234 220 c C -0.417 173.701 174.090 0.046 0.000 1.666 220 c CA -0.632 55.726 56.329 0.048 0.000 1.534 220 c CB -1.113 41.420 42.510 0.038 0.000 2.642 220 c HN 0.564 nan 8.230 nan 0.000 0.516 221 Q N 0.535 120.364 119.800 0.049 0.000 2.852 221 Q HA 0.142 4.482 4.340 0.000 0.000 0.250 221 Q C -0.765 175.255 176.000 0.033 0.000 0.988 221 Q CA -0.388 55.437 55.803 0.036 0.000 0.905 221 Q CB 1.239 29.998 28.738 0.035 0.000 1.896 221 Q HN 0.421 nan 8.270 nan 0.000 0.464 222 K N 0.562 120.975 120.400 0.023 0.000 2.382 222 K HA 0.289 4.609 4.320 0.000 0.000 0.275 222 K C 0.496 177.095 176.600 -0.002 0.000 1.009 222 K CA 0.461 56.760 56.287 0.020 0.000 0.970 222 K CB 0.023 32.532 32.500 0.015 0.000 0.934 222 K HN 0.742 nan 8.250 nan 0.000 0.479 223 N N -0.443 118.254 118.700 -0.005 0.000 2.863 223 N HA -0.136 4.605 4.740 0.000 0.000 0.245 223 N C -0.984 174.463 175.510 -0.105 0.000 1.001 223 N CA 1.479 54.502 53.050 -0.045 0.000 0.901 223 N CB -0.757 37.697 38.487 -0.055 0.000 1.124 223 N HN 0.770 nan 8.380 nan 0.000 0.582 224 K N 0.191 120.555 120.400 -0.060 0.000 2.753 224 K HA 0.319 4.640 4.320 0.000 0.000 0.185 224 K C -2.426 174.217 176.600 0.072 0.000 1.071 224 K CA -1.124 55.119 56.287 -0.074 0.000 0.999 224 K CB 2.129 34.614 32.500 -0.025 0.000 1.244 224 K HN 0.132 nan 8.250 nan 0.000 0.594 225 P HA 0.077 nan 4.420 nan 0.000 0.274 225 P C 0.429 177.772 177.300 0.072 0.000 1.246 225 P CA -0.159 63.004 63.100 0.105 0.000 0.795 225 P CB 0.886 32.641 31.700 0.092 0.000 1.006 226 G N 0.072 108.879 108.800 0.011 0.000 2.527 226 G HA2 0.403 4.363 3.960 0.000 0.000 0.248 226 G HA3 0.403 4.363 3.960 0.000 0.000 0.248 226 G C -0.563 174.006 174.900 -0.551 0.000 1.231 226 G CA -0.400 44.533 45.100 -0.279 0.000 0.838 226 G HN 0.353 nan 8.290 nan 0.000 0.570 227 V N 1.465 120.739 119.914 -1.067 0.000 2.483 227 V HA 0.482 4.602 4.120 0.000 0.000 0.295 227 V C -0.925 174.419 176.094 -1.250 0.000 1.035 227 V CA -0.574 61.041 62.300 -1.142 0.000 0.896 227 V CB 0.974 31.723 31.823 -1.789 0.000 0.986 227 V HN 0.627 nan 8.190 nan 0.000 0.447 228 Y N 0.612 120.494 120.300 -0.696 0.000 2.499 228 Y HA 0.485 5.036 4.550 0.000 0.000 0.347 228 Y C 0.723 176.317 175.900 -0.511 0.000 0.987 228 Y CA -0.904 56.794 58.100 -0.670 0.000 1.044 228 Y CB 1.852 39.652 38.460 -1.100 0.000 1.245 228 Y HN 0.511 nan 8.280 nan 0.000 0.461 229 T N 2.496 117.011 114.554 -0.066 0.000 2.834 229 T HA 0.073 4.423 4.350 0.000 0.000 0.298 229 T C 0.035 174.872 174.700 0.228 0.000 0.966 229 T CA -0.507 61.640 62.100 0.079 0.000 1.141 229 T CB 0.104 69.008 68.868 0.060 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 K N 4.128 124.753 120.400 0.374 0.000 2.171 230 K HA 0.176 4.496 4.320 0.000 0.000 0.274 230 K C 1.101 177.959 176.600 0.431 0.000 1.110 230 K CA -0.318 56.275 56.287 0.510 0.000 0.952 230 K CB -0.149 32.594 32.500 0.406 0.000 1.309 230 K HN 0.389 nan 8.250 nan 0.000 0.414 231 V N 3.329 123.474 119.914 0.386 0.000 2.392 231 V HA -0.368 3.752 4.120 0.000 0.000 0.249 231 V C 2.356 178.614 176.094 0.273 0.000 1.059 231 V CA 1.957 64.466 62.300 0.347 0.000 1.051 231 V CB -1.027 30.935 31.823 0.232 0.000 0.658 231 V HN 1.006 nan 8.190 nan 0.000 0.455 232 c N 0.474 119.168 118.600 0.157 0.000 2.409 232 c HA -0.111 4.459 4.570 0.000 0.000 0.284 232 c C 2.201 176.307 174.090 0.027 0.000 1.354 232 c CA 0.792 57.163 56.329 0.071 0.000 1.787 232 c CB -1.698 40.821 42.510 0.016 0.000 1.900 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N -0.165 118.516 118.700 -0.032 0.000 2.467 233 N HA 0.076 4.816 4.740 0.000 0.000 0.184 233 N C 0.553 175.806 175.510 -0.428 0.000 1.106 233 N CA 0.844 53.731 53.050 -0.271 0.000 0.892 233 N CB -0.312 37.891 38.487 -0.474 0.000 0.969 233 N HN 0.781 nan 8.380 nan 0.000 0.454 234 Y N -1.434 118.935 120.300 0.115 0.000 2.588 234 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 234 Y C 1.728 177.777 175.900 0.248 0.000 1.157 234 Y CA -0.280 57.945 58.100 0.209 0.000 1.215 234 Y CB 0.241 38.844 38.460 0.239 0.000 1.245 234 Y HN -0.213 nan 8.280 nan 0.000 0.534 235 V N 0.064 120.123 119.914 0.242 0.000 2.332 235 V HA -0.351 3.769 4.120 0.000 0.000 0.248 235 V C 2.566 178.738 176.094 0.130 0.000 1.055 235 V CA 2.569 64.965 62.300 0.160 0.000 1.038 235 V CB -1.058 30.817 31.823 0.087 0.000 0.651 235 V HN 0.623 nan 8.190 nan 0.000 0.450 236 S N -1.303 114.477 115.700 0.134 0.000 2.356 236 S HA -0.322 4.149 4.470 0.000 0.000 0.223 236 S C 1.720 176.404 174.600 0.139 0.000 1.032 236 S CA 1.902 60.164 58.200 0.104 0.000 1.005 236 S CB -0.773 62.484 63.200 0.096 0.000 0.867 236 S HN 0.695 nan 8.310 nan 0.000 0.449 237 W N 1.795 123.136 121.300 0.069 0.000 2.358 237 W HA -0.067 4.593 4.660 0.000 0.000 0.303 237 W C 1.697 178.233 176.519 0.027 0.000 1.208 237 W CA 1.448 58.841 57.345 0.079 0.000 1.274 237 W CB -0.261 29.324 29.460 0.209 0.000 1.138 237 W HN 0.328 nan 8.180 nan 0.000 0.515 238 I N 0.861 121.459 120.570 0.047 0.000 2.142 238 I HA -0.356 3.814 4.170 0.000 0.000 0.240 238 I C 2.487 178.384 176.117 -0.366 0.000 1.078 238 I CA 1.821 62.969 61.300 -0.254 0.000 1.343 238 I CB -0.698 37.310 38.000 0.013 0.000 1.046 238 I HN -0.086 nan 8.210 nan 0.000 0.405 239 K N 0.128 120.409 120.400 -0.199 0.000 2.063 239 K HA -0.278 4.042 4.320 0.000 0.000 0.208 239 K C 2.192 178.637 176.600 -0.258 0.000 1.048 239 K CA 1.669 57.832 56.287 -0.206 0.000 0.928 239 K CB -0.233 32.204 32.500 -0.105 0.000 0.713 239 K HN 0.175 nan 8.250 nan 0.000 0.442 240 Q N 0.633 120.291 119.800 -0.235 0.000 2.083 240 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 240 Q C 1.823 177.623 176.000 -0.334 0.000 0.969 240 Q CA 1.914 57.584 55.803 -0.223 0.000 0.838 240 Q CB -0.233 28.422 28.738 -0.139 0.000 0.900 240 Q HN 0.190 nan 8.270 nan 0.000 0.436 241 T N -0.184 114.044 114.554 -0.542 0.000 2.746 241 T HA -0.111 4.239 4.350 0.000 0.000 0.267 241 T C 1.827 176.132 174.700 -0.658 0.000 1.039 241 T CA 1.537 63.251 62.100 -0.642 0.000 1.142 241 T CB -0.389 67.823 68.868 -1.094 0.000 0.866 241 T HN 0.180 nan 8.240 nan 0.000 0.444 242 I N 1.371 121.427 120.570 -0.857 0.000 2.226 242 I HA -0.075 4.095 4.170 0.000 0.000 0.245 242 I C 2.945 178.717 176.117 -0.575 0.000 1.100 242 I CA 0.714 61.282 61.300 -1.220 0.000 1.374 242 I CB -1.527 35.760 38.000 -1.190 0.000 1.057 242 I HN 0.518 nan 8.210 nan 0.000 0.413 243 A N 0.205 122.809 122.820 -0.360 0.000 2.066 243 A HA -0.092 4.228 4.320 0.000 0.000 0.218 243 A C 2.087 179.612 177.584 -0.099 0.000 1.157 243 A CA 1.443 53.375 52.037 -0.174 0.000 0.670 243 A CB -0.476 18.439 19.000 -0.142 0.000 0.804 243 A HN 0.697 nan 8.150 nan 0.000 0.453 244 S N -0.649 114.978 115.700 -0.121 0.000 2.561 244 S HA 0.343 4.813 4.470 0.000 0.000 0.245 244 S C 0.071 174.672 174.600 0.001 0.000 1.001 244 S CA -0.778 57.390 58.200 -0.053 0.000 1.002 244 S CB -0.219 62.942 63.200 -0.065 0.000 0.805 244 S HN 0.447 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.170 53.050 0.200 0.000 0.885 245 N CB 0.000 38.681 38.487 0.323 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667