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 1rxp_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 0.000 176.090 176.117 -0.045 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 17 V N 4.177 124.083 119.914 -0.012 0.000 2.439 17 V HA 0.662 4.785 4.120 0.005 0.000 0.282 17 V C 1.199 177.297 176.094 0.006 0.000 1.039 17 V CA 0.486 62.781 62.300 -0.008 0.000 0.913 17 V CB 1.296 33.122 31.823 0.005 0.000 0.983 17 V HN 1.127 nan 8.190 nan 0.000 0.460 18 G N 3.536 112.334 108.800 -0.002 0.000 2.198 18 G HA2 -0.151 3.811 3.960 0.005 0.000 0.260 18 G HA3 -0.151 3.811 3.960 0.005 0.000 0.260 18 G C 0.475 175.391 174.900 0.026 0.000 1.025 18 G CA 0.330 45.430 45.100 0.001 0.000 0.769 18 G HN 1.295 nan 8.290 nan 0.000 0.507 19 G N -0.752 108.064 108.800 0.027 0.000 2.782 19 G HA2 0.887 4.850 3.960 0.005 0.000 0.201 19 G HA3 0.887 4.850 3.960 0.005 0.000 0.201 19 G C -0.316 174.661 174.900 0.129 0.000 1.374 19 G CA -0.343 44.794 45.100 0.061 0.000 1.039 19 G HN 1.275 nan 8.290 nan 0.000 0.576 20 Y N -3.136 117.142 120.300 -0.036 0.000 2.638 20 Y HA 0.696 5.247 4.550 0.002 0.000 0.339 20 Y C -0.243 175.629 175.900 -0.047 0.000 1.084 20 Y CA -1.471 56.607 58.100 -0.035 0.000 1.068 20 Y CB 0.570 39.012 38.460 -0.029 0.000 1.294 20 Y HN 0.388 nan 8.280 nan 0.000 0.480 21 T N 1.631 116.216 114.554 0.050 0.000 2.779 21 T HA 0.116 4.469 4.350 0.005 0.000 0.296 21 T C 0.825 175.505 174.700 -0.033 0.000 0.938 21 T CA -0.290 61.785 62.100 -0.042 0.000 1.119 21 T CB 0.270 69.150 68.868 0.021 0.000 0.891 21 T HN 0.914 nan 8.240 nan 0.000 0.526 22 c N 2.703 121.186 118.600 -0.196 0.000 2.413 22 c HA 0.315 4.888 4.570 0.005 0.000 0.277 22 c C 1.683 175.772 174.090 -0.001 0.000 1.228 22 c CA 0.536 56.776 56.329 -0.147 0.000 1.731 22 c CB -1.589 40.781 42.510 -0.233 0.000 2.042 22 c HN 1.225 nan 8.230 nan 0.000 0.468 23 G N -0.854 107.935 108.800 -0.018 0.000 2.841 23 G HA2 0.443 4.406 3.960 0.005 0.000 0.684 23 G HA3 0.443 4.406 3.960 0.005 0.000 0.684 23 G C -0.532 174.364 174.900 -0.007 0.000 1.273 23 G CA -0.465 44.640 45.100 0.010 0.000 0.811 23 G HN 1.032 nan 8.290 nan 0.000 0.631 24 A N 2.499 125.326 122.820 0.011 0.000 2.561 24 A HA 0.472 4.795 4.320 0.005 0.000 0.251 24 A C 1.494 179.083 177.584 0.008 0.000 1.062 24 A CA 1.088 53.138 52.037 0.021 0.000 0.761 24 A CB -0.204 18.815 19.000 0.033 0.000 0.986 24 A HN 1.984 nan 8.150 nan 0.000 0.510 25 N N 1.098 119.801 118.700 0.004 0.000 2.714 25 N HA -0.201 4.542 4.740 0.005 0.000 0.250 25 N C 0.847 176.335 175.510 -0.037 0.000 1.117 25 N CA 1.570 54.613 53.050 -0.011 0.000 0.719 25 N CB -1.789 36.703 38.487 0.009 0.000 1.081 25 N HN 1.073 nan 8.380 nan 0.000 0.557 26 T N -4.026 110.495 114.554 -0.054 0.000 3.100 26 T HA 0.231 4.584 4.350 0.005 0.000 0.253 26 T C 0.799 175.437 174.700 -0.104 0.000 1.118 26 T CA 0.342 62.413 62.100 -0.048 0.000 1.058 26 T CB 0.436 69.292 68.868 -0.020 0.000 0.953 26 T HN 0.039 nan 8.240 nan 0.000 0.515 27 V N 3.638 123.426 119.914 -0.209 0.000 2.320 27 V HA 0.296 4.418 4.120 0.005 0.000 0.257 27 V C -1.544 174.237 176.094 -0.522 0.000 0.996 27 V CA -1.698 60.325 62.300 -0.463 0.000 0.928 27 V CB 1.131 32.656 31.823 -0.496 0.000 1.169 27 V HN 0.166 nan 8.190 nan 0.000 0.475 28 P HA -0.179 nan 4.420 nan 0.000 0.223 28 P C 1.024 178.271 177.300 -0.088 0.000 1.144 28 P CA 1.471 64.492 63.100 -0.132 0.000 0.783 28 P CB 0.074 31.770 31.700 -0.006 0.000 0.771 29 Y N -1.350 118.976 120.300 0.043 0.000 2.482 29 Y HA 0.391 4.943 4.550 0.003 0.000 0.270 29 Y C 1.183 177.122 175.900 0.065 0.000 1.152 29 Y CA -1.128 57.003 58.100 0.053 0.000 1.292 29 Y CB -1.345 37.142 38.460 0.044 0.000 1.070 29 Y HN -0.139 nan 8.280 nan 0.000 0.528 30 Q N 2.865 122.534 119.800 -0.218 0.000 2.297 30 Q HA 0.420 4.763 4.340 0.005 0.000 0.267 30 Q C -0.485 175.606 176.000 0.151 0.000 1.006 30 Q CA -0.429 55.356 55.803 -0.031 0.000 0.896 30 Q CB 1.130 29.734 28.738 -0.224 0.000 1.186 30 Q HN 0.356 nan 8.270 nan 0.000 0.392 31 V N 0.994 121.041 119.914 0.221 0.000 2.960 31 V HA 0.840 4.963 4.120 0.005 0.000 0.315 31 V C -0.651 175.624 176.094 0.301 0.000 1.087 31 V CA -0.741 61.698 62.300 0.232 0.000 0.982 31 V CB 2.026 33.925 31.823 0.127 0.000 1.039 31 V HN 0.727 nan 8.190 nan 0.000 0.437 32 S N 2.864 118.649 115.700 0.142 0.000 2.454 32 S HA 0.691 5.164 4.470 0.005 0.000 0.306 32 S C -0.650 173.855 174.600 -0.158 0.000 1.100 32 S CA -0.746 57.474 58.200 0.034 0.000 1.087 32 S CB 0.626 63.650 63.200 -0.293 0.000 1.019 32 S HN 0.788 nan 8.310 nan 0.000 0.480 33 L N 5.417 126.419 121.223 -0.368 0.000 2.265 33 L HA 0.494 4.837 4.340 0.005 0.000 0.288 33 L C 0.707 177.199 176.870 -0.630 0.000 1.058 33 L CA -0.573 53.931 54.840 -0.560 0.000 0.809 33 L CB 0.757 42.260 42.059 -0.927 0.000 1.179 33 L HN 0.686 nan 8.230 nan 0.000 0.429 38 G N 0.515 109.054 108.800 -0.435 0.000 2.201 38 G HA2 -0.036 3.927 3.960 0.005 0.000 0.212 38 G HA3 -0.036 3.927 3.960 0.005 0.000 0.212 38 G C -0.230 174.619 174.900 -0.085 0.000 0.994 38 G CA 0.570 45.541 45.100 -0.216 0.000 0.644 38 G HN 1.906 nan 8.290 nan 0.000 0.508 39 Y N -2.278 118.007 120.300 -0.025 0.000 2.687 39 Y HA 0.677 5.230 4.550 0.004 0.000 0.338 39 Y C -0.497 175.430 175.900 0.044 0.000 1.189 39 Y CA -1.433 56.659 58.100 -0.012 0.000 1.097 39 Y CB 0.053 38.507 38.460 -0.011 0.000 1.342 39 Y HN 0.470 nan 8.280 nan 0.000 0.461 40 H N 2.376 121.481 119.070 0.058 0.000 2.803 40 H HA 0.365 4.924 4.556 0.004 0.000 0.330 40 H C -0.091 175.361 175.328 0.207 0.000 1.057 40 H CA 0.277 56.303 56.048 -0.038 0.000 1.458 40 H CB 0.599 30.277 29.762 -0.139 0.000 1.470 40 H HN 0.671 nan 8.280 nan 0.000 0.560 41 F N 1.170 120.822 119.950 -0.496 0.000 2.831 41 F HA 0.456 4.986 4.527 0.005 0.000 0.334 41 F C -0.616 174.993 175.800 -0.318 0.000 1.071 41 F CA -0.723 57.145 58.000 -0.219 0.000 1.172 41 F CB 0.002 39.019 39.000 0.028 0.000 1.054 41 F HN 0.487 nan 8.300 nan 0.000 0.572 42 c N 0.458 118.363 118.600 -1.159 0.000 3.292 42 c HA 0.715 5.288 4.570 0.005 0.000 0.338 42 c C 0.558 174.413 174.090 -0.393 0.000 1.323 42 c CA -0.624 55.353 56.329 -0.587 0.000 1.232 42 c CB 1.126 43.340 42.510 -0.492 0.000 1.517 42 c HN 0.709 nan 8.230 nan 0.000 0.470 43 G N -0.009 108.781 108.800 -0.017 0.000 2.531 43 G HA2 0.827 4.790 3.960 0.005 0.000 0.313 43 G HA3 0.827 4.790 3.960 0.005 0.000 0.313 43 G C -0.269 174.655 174.900 0.039 0.000 1.238 43 G CA 0.201 45.388 45.100 0.145 0.000 0.994 43 G HN 1.464 nan 8.290 nan 0.000 0.493 44 G N -1.782 107.078 108.800 0.101 0.000 2.559 44 G HA2 0.519 4.481 3.960 0.005 0.000 0.291 44 G HA3 0.519 4.481 3.960 0.005 0.000 0.291 44 G C -1.377 173.609 174.900 0.144 0.000 1.424 44 G CA -0.327 44.824 45.100 0.085 0.000 0.786 44 G HN 0.826 nan 8.290 nan 0.000 0.485 45 S N -0.428 115.361 115.700 0.149 0.000 2.561 45 S HA 0.481 4.954 4.470 0.005 0.000 0.303 45 S C -0.684 174.020 174.600 0.173 0.000 1.110 45 S CA -0.485 57.835 58.200 0.200 0.000 1.034 45 S CB 1.628 64.927 63.200 0.166 0.000 1.010 45 S HN 0.732 nan 8.310 nan 0.000 0.482 46 L N 5.288 126.631 121.223 0.200 0.000 2.361 46 L HA 0.413 4.756 4.340 0.005 0.000 0.278 46 L C 0.660 177.617 176.870 0.147 0.000 1.113 46 L CA 0.299 55.239 54.840 0.167 0.000 0.849 46 L CB 0.071 42.227 42.059 0.161 0.000 1.155 46 L HN 0.813 nan 8.230 nan 0.000 0.452 47 I N 1.843 122.495 120.570 0.136 0.000 4.057 47 I HA 0.343 4.515 4.170 0.005 0.000 0.334 47 I C 0.205 176.380 176.117 0.097 0.000 1.308 47 I CA -0.146 61.211 61.300 0.096 0.000 1.125 47 I CB -0.377 37.664 38.000 0.069 0.000 1.034 47 I HN 0.763 nan 8.210 nan 0.000 0.401 48 N N -0.195 118.587 118.700 0.136 0.000 3.355 48 N HA 0.034 4.777 4.740 0.005 0.000 0.238 48 N C 0.318 175.908 175.510 0.133 0.000 1.466 48 N CA 0.028 53.155 53.050 0.129 0.000 0.882 48 N CB 0.770 39.339 38.487 0.135 0.000 1.406 48 N HN -0.068 nan 8.380 nan 0.000 0.500 49 S N -0.658 115.105 115.700 0.106 0.000 2.440 49 S HA -0.271 4.202 4.470 0.005 0.000 0.240 49 S C 0.946 175.576 174.600 0.051 0.000 1.014 49 S CA 1.836 60.080 58.200 0.074 0.000 0.980 49 S CB -0.721 62.512 63.200 0.055 0.000 0.775 49 S HN 0.729 nan 8.310 nan 0.000 0.499 50 Q N -2.106 117.736 119.800 0.069 0.000 2.086 50 Q HA 0.425 4.768 4.340 0.005 0.000 0.220 50 Q C -1.061 174.783 176.000 -0.260 0.000 0.792 50 Q CA -0.682 55.067 55.803 -0.091 0.000 1.062 50 Q CB -0.046 28.596 28.738 -0.159 0.000 1.198 50 Q HN 0.611 nan 8.270 nan 0.000 0.466 51 W N 0.687 121.991 121.300 0.007 0.000 2.883 51 W HA 0.642 5.304 4.660 0.004 0.000 0.335 51 W C -1.101 175.427 176.519 0.016 0.000 1.083 51 W CA -0.753 56.592 57.345 0.000 0.000 1.233 51 W CB 2.135 31.582 29.460 -0.022 0.000 1.412 51 W HN -0.216 nan 8.180 nan 0.000 0.490 52 V N 3.704 123.784 119.914 0.276 0.000 2.656 52 V HA 0.518 4.641 4.120 0.005 0.000 0.307 52 V C -0.860 175.350 176.094 0.194 0.000 1.051 52 V CA -1.161 61.250 62.300 0.185 0.000 0.893 52 V CB 1.860 33.748 31.823 0.109 0.000 0.999 52 V HN 0.322 nan 8.190 nan 0.000 0.426 53 V N 4.425 124.430 119.914 0.153 0.000 2.427 53 V HA 0.867 4.990 4.120 0.005 0.000 0.286 53 V C -0.034 176.120 176.094 0.099 0.000 1.034 53 V CA 0.603 62.984 62.300 0.135 0.000 0.893 53 V CB 1.718 33.614 31.823 0.121 0.000 0.982 53 V HN 1.028 nan 8.190 nan 0.000 0.452 54 S N 4.467 120.213 115.700 0.077 0.000 2.903 54 S HA 0.889 5.361 4.470 0.005 0.000 0.314 54 S C -0.446 174.134 174.600 -0.032 0.000 1.177 54 S CA -0.071 58.140 58.200 0.019 0.000 0.859 54 S CB 1.632 64.830 63.200 -0.003 0.000 1.265 54 S HN 1.556 nan 8.310 nan 0.000 0.584 55 A N 0.569 123.315 122.820 -0.123 0.000 2.306 55 A HA 0.745 5.068 4.320 0.005 0.000 0.314 55 A C 1.112 178.534 177.584 -0.270 0.000 1.164 55 A CA 0.135 52.039 52.037 -0.222 0.000 0.822 55 A CB 0.497 19.262 19.000 -0.392 0.000 1.130 55 A HN 1.304 nan 8.150 nan 0.000 0.496 56 A N 1.109 123.710 122.820 -0.365 0.000 1.972 56 A HA -0.168 4.155 4.320 0.005 0.000 0.219 56 A C 1.728 179.068 177.584 -0.407 0.000 1.169 56 A CA 1.786 53.505 52.037 -0.531 0.000 0.635 56 A CB -1.005 17.274 19.000 -1.202 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.430 116.480 119.070 -0.267 0.000 2.559 57 H HA -0.003 4.555 4.556 0.004 0.000 0.273 57 H C 1.268 176.659 175.328 0.105 0.000 1.000 57 H CA 1.161 57.226 56.048 0.029 0.000 1.195 57 H CB -0.460 29.379 29.762 0.127 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 0.939 119.452 118.600 -0.145 0.000 2.697 58 c HA 0.072 4.645 4.570 0.005 0.000 0.267 58 c C 0.853 175.049 174.090 0.176 0.000 1.278 58 c CA -0.684 55.679 56.329 0.057 0.000 1.708 58 c CB -1.960 40.523 42.510 -0.044 0.000 1.860 58 c HN 0.595 nan 8.230 nan 0.000 0.589 59 Y N 4.075 124.398 120.300 0.039 0.000 2.712 59 Y HA 0.298 4.850 4.550 0.004 0.000 0.333 59 Y C 0.382 176.287 175.900 0.009 0.000 1.225 59 Y CA 0.614 58.739 58.100 0.041 0.000 1.499 59 Y CB 0.058 38.530 38.460 0.019 0.000 1.288 59 Y HN 0.509 nan 8.280 nan 0.000 0.575 60 K N 2.787 122.437 120.400 -1.250 0.000 2.639 60 K HA 0.517 4.840 4.320 0.005 0.000 0.279 60 K C -1.428 174.670 176.600 -0.836 0.000 0.976 60 K CA -0.595 55.050 56.287 -1.070 0.000 0.861 60 K CB 0.548 32.639 32.500 -0.681 0.000 1.436 60 K HN 0.598 nan 8.250 nan 0.000 0.400 61 S N -0.019 115.367 115.700 -0.523 0.000 2.645 61 S HA 0.581 5.054 4.470 0.005 0.000 0.266 61 S C 0.893 175.373 174.600 -0.200 0.000 1.258 61 S CA 0.010 58.063 58.200 -0.245 0.000 0.990 61 S CB 0.763 63.903 63.200 -0.100 0.000 0.967 61 S HN 1.758 nan 8.310 nan 0.000 0.556 62 G N 0.380 109.108 108.800 -0.120 0.000 2.314 62 G HA2 -0.208 3.755 3.960 0.005 0.000 0.292 62 G HA3 -0.208 3.755 3.960 0.005 0.000 0.292 62 G C -0.217 174.615 174.900 -0.113 0.000 1.059 62 G CA 0.047 45.081 45.100 -0.109 0.000 0.982 62 G HN 0.763 nan 8.290 nan 0.000 0.505 63 I N -0.070 120.453 120.570 -0.077 0.000 2.395 63 I HA 0.309 4.482 4.170 0.005 0.000 0.289 63 I C 0.630 176.717 176.117 -0.050 0.000 1.023 63 I CA -0.277 61.008 61.300 -0.025 0.000 1.350 63 I CB 1.617 39.635 38.000 0.029 0.000 1.409 63 I HN 0.307 nan 8.210 nan 0.000 0.507 64 Q N 5.894 125.649 119.800 -0.074 0.000 2.333 64 Q HA 0.425 4.768 4.340 0.005 0.000 0.265 64 Q C -1.518 174.412 176.000 -0.117 0.000 0.989 64 Q CA -0.681 55.062 55.803 -0.100 0.000 0.842 64 Q CB 2.051 30.700 28.738 -0.148 0.000 1.262 64 Q HN 0.483 nan 8.270 nan 0.000 0.451 65 V N 5.118 124.988 119.914 -0.074 0.000 2.461 65 V HA 0.361 4.483 4.120 0.005 0.000 0.275 65 V C -0.027 176.050 176.094 -0.028 0.000 1.047 65 V CA -0.199 62.066 62.300 -0.058 0.000 0.955 65 V CB 1.121 32.931 31.823 -0.021 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.471 66 R N 5.240 125.708 120.500 -0.053 0.000 2.310 66 R HA 0.640 4.983 4.340 0.005 0.000 0.324 66 R C -1.251 175.108 176.300 0.099 0.000 0.955 66 R CA -0.595 55.522 56.100 0.029 0.000 0.830 66 R CB 1.315 31.498 30.300 -0.194 0.000 1.154 66 R HN 0.489 nan 8.270 nan 0.000 0.458 70 E N 0.510 120.816 120.200 0.178 0.000 2.301 70 E HA 0.416 4.768 4.350 0.005 0.000 0.275 70 E C -0.016 176.786 176.600 0.335 0.000 1.030 70 E CA -0.241 56.282 56.400 0.204 0.000 0.852 70 E CB 2.664 32.416 29.700 0.087 0.000 1.060 70 E HN 0.222 nan 8.360 nan 0.000 0.401 71 D N 1.004 121.561 120.400 0.261 0.000 3.040 71 D HA -0.060 4.583 4.640 0.005 0.000 0.221 71 D C -0.082 176.422 176.300 0.339 0.000 1.515 71 D CA -0.162 54.018 54.000 0.299 0.000 1.379 71 D CB 0.183 41.072 40.800 0.149 0.000 0.992 71 D HN 0.243 nan 8.370 nan 0.000 0.234 72 N N 1.327 120.130 118.700 0.173 0.000 2.406 72 N HA 0.037 4.780 4.740 0.005 0.000 0.265 72 N C 1.277 176.786 175.510 -0.002 0.000 1.203 72 N CA -0.011 53.108 53.050 0.115 0.000 0.945 72 N CB 0.368 38.899 38.487 0.073 0.000 1.165 72 N HN 0.459 nan 8.380 nan 0.000 0.485 73 I N 0.341 120.806 120.570 -0.175 0.000 3.083 73 I HA -0.016 4.157 4.170 0.005 0.000 0.273 73 I C 0.564 176.581 176.117 -0.167 0.000 1.297 73 I CA 0.711 61.804 61.300 -0.345 0.000 1.452 73 I CB -0.101 37.435 38.000 -0.773 0.000 1.078 73 I HN 0.205 nan 8.210 nan 0.000 0.484 74 N N 0.751 119.405 118.700 -0.077 0.000 2.236 74 N HA 0.258 5.001 4.740 0.005 0.000 0.196 74 N C -0.402 175.110 175.510 0.003 0.000 1.114 74 N CA 0.267 53.298 53.050 -0.032 0.000 0.859 74 N CB 1.593 40.071 38.487 -0.015 0.000 0.982 74 N HN 0.182 nan 8.380 nan 0.000 0.493 75 V N 1.023 120.947 119.914 0.016 0.000 2.760 75 V HA 0.323 4.445 4.120 0.005 0.000 0.309 75 V C -0.090 176.031 176.094 0.044 0.000 1.077 75 V CA -0.890 61.428 62.300 0.030 0.000 0.910 75 V CB 2.740 34.579 31.823 0.027 0.000 1.008 75 V HN -0.304 nan 8.190 nan 0.000 0.424 76 V N 4.183 124.123 119.914 0.043 0.000 2.405 76 V HA 0.221 4.344 4.120 0.005 0.000 0.264 76 V C 0.932 177.029 176.094 0.007 0.000 1.048 76 V CA 0.170 62.488 62.300 0.029 0.000 0.966 76 V CB 0.758 32.582 31.823 0.003 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.509 123.713 120.200 0.007 0.000 2.481 77 E HA 0.299 4.652 4.350 0.005 0.000 0.198 77 E C 1.569 178.163 176.600 -0.010 0.000 1.027 77 E CA 0.604 57.008 56.400 0.006 0.000 0.900 77 E CB 0.820 30.535 29.700 0.024 0.000 0.993 77 E HN 1.029 nan 8.360 nan 0.000 0.482 78 G N 1.622 110.402 108.800 -0.033 0.000 2.253 78 G HA2 -0.192 3.770 3.960 0.005 0.000 0.209 78 G HA3 -0.192 3.770 3.960 0.005 0.000 0.209 78 G C 0.672 175.544 174.900 -0.047 0.000 0.997 78 G CA -0.163 44.911 45.100 -0.043 0.000 0.640 78 G HN 0.157 nan 8.290 nan 0.000 0.496 79 N N 1.015 119.695 118.700 -0.033 0.000 2.204 79 N HA 0.211 4.954 4.740 0.005 0.000 0.219 79 N C -0.006 175.485 175.510 -0.032 0.000 1.151 79 N CA 0.179 53.214 53.050 -0.025 0.000 0.867 79 N CB 0.768 39.256 38.487 0.002 0.000 1.043 79 N HN 0.551 nan 8.380 nan 0.000 0.516 80 E N 0.914 121.066 120.200 -0.080 0.000 2.373 80 E HA 0.222 4.575 4.350 0.005 0.000 0.263 80 E C -0.161 176.333 176.600 -0.178 0.000 1.073 80 E CA 0.247 56.584 56.400 -0.105 0.000 0.894 80 E CB 0.950 30.512 29.700 -0.231 0.000 1.008 80 E HN 0.022 nan 8.360 nan 0.000 0.420 81 Q N 1.732 121.499 119.800 -0.055 0.000 2.337 81 Q HA 0.305 4.647 4.340 0.005 0.000 0.260 81 Q C -1.328 174.784 176.000 0.186 0.000 0.982 81 Q CA -0.537 55.249 55.803 -0.029 0.000 0.734 81 Q CB 1.014 29.761 28.738 0.015 0.000 1.272 81 Q HN 0.368 nan 8.270 nan 0.000 0.461 82 F N 3.503 123.435 119.950 -0.030 0.000 2.391 82 F HA 0.527 5.057 4.527 0.004 0.000 0.359 82 F C 0.156 175.933 175.800 -0.038 0.000 1.122 82 F CA -1.189 56.787 58.000 -0.039 0.000 1.120 82 F CB 0.532 39.506 39.000 -0.043 0.000 1.142 82 F HN 0.333 nan 8.300 nan 0.000 0.483 83 I N 2.151 122.802 120.570 0.136 0.000 2.499 83 I HA 0.235 4.408 4.170 0.005 0.000 0.288 83 I C -0.063 176.056 176.117 0.003 0.000 1.048 83 I CA -0.523 60.806 61.300 0.049 0.000 1.062 83 I CB 2.059 40.070 38.000 0.019 0.000 1.238 83 I HN 0.327 nan 8.210 nan 0.000 0.426 84 S N 3.661 119.354 115.700 -0.012 0.000 2.585 84 S HA 0.488 4.960 4.470 0.005 0.000 0.273 84 S C 0.294 174.861 174.600 -0.056 0.000 1.339 84 S CA -0.624 57.554 58.200 -0.037 0.000 1.028 84 S CB 1.186 64.365 63.200 -0.035 0.000 0.906 84 S HN 0.684 nan 8.310 nan 0.000 0.528 85 A N 1.625 124.409 122.820 -0.061 0.000 2.331 85 A HA 0.470 4.792 4.320 0.005 0.000 0.283 85 A C 1.161 178.698 177.584 -0.078 0.000 1.142 85 A CA -0.409 51.580 52.037 -0.080 0.000 0.812 85 A CB 0.289 19.255 19.000 -0.055 0.000 1.074 85 A HN 0.872 nan 8.150 nan 0.000 0.497 86 S N 1.125 116.757 115.700 -0.113 0.000 2.470 86 S HA 0.171 4.644 4.470 0.005 0.000 0.222 86 S C 0.496 175.057 174.600 -0.065 0.000 1.024 86 S CA 0.637 58.782 58.200 -0.091 0.000 0.931 86 S CB -0.319 62.809 63.200 -0.119 0.000 0.791 86 S HN 0.939 nan 8.310 nan 0.000 0.513 87 K N -0.444 119.908 120.400 -0.079 0.000 2.597 87 K HA 0.637 4.960 4.320 0.005 0.000 0.282 87 K C -1.780 174.841 176.600 0.034 0.000 0.975 87 K CA -0.710 55.572 56.287 -0.008 0.000 0.867 87 K CB 1.340 33.840 32.500 0.001 0.000 1.465 87 K HN -0.066 nan 8.250 nan 0.000 0.417 88 S N 1.039 116.816 115.700 0.128 0.000 2.536 88 S HA 0.607 5.079 4.470 0.005 0.000 0.287 88 S C -0.933 173.794 174.600 0.211 0.000 1.101 88 S CA -0.814 57.506 58.200 0.199 0.000 0.950 88 S CB 0.878 64.249 63.200 0.285 0.000 1.056 88 S HN 0.507 nan 8.310 nan 0.000 0.481 89 I N 2.490 123.208 120.570 0.247 0.000 2.476 89 I HA 0.308 4.481 4.170 0.005 0.000 0.281 89 I C -0.654 175.634 176.117 0.285 0.000 1.040 89 I CA -0.716 60.729 61.300 0.241 0.000 1.094 89 I CB 1.586 39.743 38.000 0.262 0.000 1.219 89 I HN 0.257 nan 8.210 nan 0.000 0.450 90 V N 5.150 125.158 119.914 0.157 0.000 2.686 90 V HA 0.059 4.181 4.120 0.005 0.000 0.295 90 V C 0.775 176.944 176.094 0.124 0.000 1.055 90 V CA -0.311 62.046 62.300 0.095 0.000 1.050 90 V CB 0.834 32.633 31.823 -0.039 0.000 0.984 90 V HN 0.610 nan 8.190 nan 0.000 0.482 91 H N 7.968 126.972 119.070 -0.109 0.000 3.064 91 H HA 0.003 4.562 4.556 0.006 0.000 0.329 91 H C -1.358 173.872 175.328 -0.163 0.000 1.020 91 H CA -0.821 54.967 56.048 -0.434 0.000 1.402 91 H CB 1.501 30.851 29.762 -0.687 0.000 1.379 91 H HN 0.431 nan 8.280 nan 0.000 0.594 92 P HA -0.099 nan 4.420 nan 0.000 0.219 92 P C 0.582 177.883 177.300 0.002 0.000 1.146 92 P CA 0.964 63.959 63.100 -0.174 0.000 0.808 92 P CB 0.395 31.968 31.700 -0.211 0.000 0.779 93 S N -1.822 113.999 115.700 0.202 0.000 2.575 93 S HA 0.088 4.561 4.470 0.005 0.000 0.237 93 S C 0.214 174.917 174.600 0.172 0.000 0.975 93 S CA -0.609 57.706 58.200 0.192 0.000 0.960 93 S CB -0.829 62.486 63.200 0.192 0.000 0.822 93 S HN 0.104 nan 8.310 nan 0.000 0.472 94 Y N 4.043 124.382 120.300 0.065 0.000 2.632 94 Y HA 0.254 4.806 4.550 0.004 0.000 0.329 94 Y C 0.070 175.961 175.900 -0.016 0.000 1.174 94 Y CA -0.613 57.484 58.100 -0.004 0.000 1.469 94 Y CB 0.135 38.591 38.460 -0.007 0.000 1.242 94 Y HN 0.080 nan 8.280 nan 0.000 0.540 95 N N 3.821 122.169 118.700 -0.586 0.000 2.479 95 N HA 0.072 4.815 4.740 0.005 0.000 0.261 95 N C 0.253 175.221 175.510 -0.903 0.000 0.979 95 N CA 0.252 52.945 53.050 -0.595 0.000 0.930 95 N CB 1.336 39.656 38.487 -0.277 0.000 1.172 95 N HN 0.760 nan 8.380 nan 0.000 0.499 96 S N 2.817 117.938 115.700 -0.966 0.000 2.474 96 S HA -0.064 4.408 4.470 0.005 0.000 0.235 96 S C 1.123 175.547 174.600 -0.294 0.000 0.997 96 S CA 0.731 58.575 58.200 -0.593 0.000 0.949 96 S CB -0.210 62.835 63.200 -0.258 0.000 0.766 96 S HN 0.654 nan 8.310 nan 0.000 0.517 97 N N 1.332 119.862 118.700 -0.283 0.000 2.207 97 N HA -0.031 4.712 4.740 0.005 0.000 0.182 97 N C 1.785 177.139 175.510 -0.261 0.000 1.020 97 N CA 1.520 54.438 53.050 -0.220 0.000 0.858 97 N CB -0.149 38.234 38.487 -0.174 0.000 0.991 97 N HN 0.713 nan 8.380 nan 0.000 0.427 98 T N -1.624 112.771 114.554 -0.266 0.000 3.044 98 T HA 0.242 4.595 4.350 0.005 0.000 0.250 98 T C 0.898 175.404 174.700 -0.323 0.000 1.081 98 T CA -0.145 61.788 62.100 -0.280 0.000 1.040 98 T CB 0.080 68.839 68.868 -0.181 0.000 0.962 98 T HN 0.144 nan 8.240 nan 0.000 0.506 99 L N 0.615 121.686 121.223 -0.253 0.000 4.496 99 L HA -0.188 4.155 4.340 0.005 0.000 0.419 99 L C 0.349 177.255 176.870 0.061 0.000 1.139 99 L CA 0.219 55.016 54.840 -0.072 0.000 0.975 99 L CB -2.352 39.566 42.059 -0.234 0.000 2.099 99 L HN 0.605 nan 8.230 nan 0.000 0.818 100 N N 1.145 119.840 118.700 -0.008 0.000 2.518 100 N HA 0.100 4.842 4.740 0.005 0.000 0.266 100 N C 0.539 176.111 175.510 0.103 0.000 1.196 100 N CA 0.538 53.617 53.050 0.048 0.000 0.947 100 N CB 0.263 38.750 38.487 -0.000 0.000 1.098 100 N HN 0.338 nan 8.380 nan 0.000 0.450 101 N N 1.085 119.834 118.700 0.081 0.000 2.756 101 N HA -0.199 4.544 4.740 0.005 0.000 0.248 101 N C -1.502 173.965 175.510 -0.072 0.000 1.062 101 N CA 0.275 53.275 53.050 -0.083 0.000 0.696 101 N CB -0.787 37.573 38.487 -0.212 0.000 0.946 101 N HN 0.581 nan 8.380 nan 0.000 0.548 102 D N 1.245 121.646 120.400 0.002 0.000 2.600 102 D HA 0.344 4.987 4.640 0.005 0.000 0.226 102 D C -0.361 175.807 176.300 -0.221 0.000 1.119 102 D CA 0.205 54.176 54.000 -0.049 0.000 1.051 102 D CB -0.012 40.880 40.800 0.154 0.000 1.106 102 D HN 0.490 nan 8.370 nan 0.000 0.491 103 I N 1.748 122.114 120.570 -0.340 0.000 2.827 103 I HA 0.445 4.618 4.170 0.005 0.000 0.298 103 I C -1.804 174.250 176.117 -0.105 0.000 1.235 103 I CA -0.933 60.211 61.300 -0.260 0.000 1.021 103 I CB 1.882 39.607 38.000 -0.458 0.000 1.259 103 I HN 0.138 nan 8.210 nan 0.000 0.427 104 M N 7.361 127.001 119.600 0.068 0.000 2.470 104 M HA 0.528 5.011 4.480 0.005 0.000 0.285 104 M C -2.330 174.131 176.300 0.268 0.000 1.213 104 M CA -0.624 54.799 55.300 0.205 0.000 0.901 104 M CB 2.340 34.995 32.600 0.093 0.000 1.718 104 M HN 0.534 nan 8.290 nan 0.000 0.469 105 L N 4.509 125.926 121.223 0.324 0.000 2.329 105 L HA 0.656 4.999 4.340 0.005 0.000 0.279 105 L C -1.113 175.965 176.870 0.347 0.000 1.014 105 L CA -0.702 54.319 54.840 0.303 0.000 0.814 105 L CB 2.094 44.256 42.059 0.172 0.000 1.257 105 L HN 0.671 nan 8.230 nan 0.000 0.424 106 I N 2.995 123.754 120.570 0.315 0.000 2.466 106 I HA 0.346 4.519 4.170 0.005 0.000 0.289 106 I C -0.402 175.665 176.117 -0.083 0.000 1.026 106 I CA -0.600 60.779 61.300 0.132 0.000 1.078 106 I CB 2.121 40.167 38.000 0.077 0.000 1.249 106 I HN 0.491 nan 8.210 nan 0.000 0.429 107 K N 6.772 126.915 120.400 -0.429 0.000 2.159 107 K HA 0.599 4.922 4.320 0.005 0.000 0.266 107 K C -0.986 175.334 176.600 -0.468 0.000 0.975 107 K CA -0.593 55.133 56.287 -0.935 0.000 0.865 107 K CB 1.158 32.813 32.500 -1.408 0.000 1.087 107 K HN 0.543 nan 8.250 nan 0.000 0.446 108 L N 4.584 125.562 121.223 -0.407 0.000 2.395 108 L HA 0.193 4.536 4.340 0.005 0.000 0.269 108 L C 1.375 178.123 176.870 -0.204 0.000 1.133 108 L CA -0.309 54.399 54.840 -0.219 0.000 0.812 108 L CB 0.942 42.915 42.059 -0.144 0.000 1.125 108 L HN 0.738 nan 8.230 nan 0.000 0.452 109 K N 0.735 121.057 120.400 -0.129 0.000 2.147 109 K HA -0.083 4.240 4.320 0.005 0.000 0.205 109 K C 0.464 177.014 176.600 -0.084 0.000 1.049 109 K CA 1.133 57.361 56.287 -0.100 0.000 0.936 109 K CB 0.073 32.534 32.500 -0.064 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -0.952 114.705 115.700 -0.073 0.000 2.569 110 S HA 0.648 5.121 4.470 0.005 0.000 0.280 110 S C -0.773 173.796 174.600 -0.051 0.000 1.111 110 S CA -1.230 56.939 58.200 -0.053 0.000 0.887 110 S CB 2.085 65.266 63.200 -0.032 0.000 1.095 110 S HN 0.123 nan 8.310 nan 0.000 0.476 111 A N 1.285 124.084 122.820 -0.035 0.000 2.440 111 A HA 0.696 5.018 4.320 0.005 0.000 0.251 111 A C 0.746 178.327 177.584 -0.006 0.000 1.089 111 A CA -0.083 51.942 52.037 -0.020 0.000 0.779 111 A CB -0.502 18.497 19.000 -0.002 0.000 1.022 111 A HN 1.628 nan 8.150 nan 0.000 0.492 112 A N 2.155 124.979 122.820 0.006 0.000 2.386 112 A HA 0.526 4.849 4.320 0.005 0.000 0.248 112 A C 0.627 178.222 177.584 0.018 0.000 1.082 112 A CA -0.147 51.899 52.037 0.016 0.000 0.789 112 A CB 0.040 19.059 19.000 0.031 0.000 1.025 112 A HN 0.927 nan 8.150 nan 0.000 0.490 113 S N 1.296 117.005 115.700 0.014 0.000 2.411 113 S HA 0.392 4.865 4.470 0.005 0.000 0.294 113 S C -0.190 174.422 174.600 0.021 0.000 1.115 113 S CA -0.257 57.951 58.200 0.013 0.000 1.071 113 S CB -0.136 63.066 63.200 0.003 0.000 0.967 113 S HN 0.473 nan 8.310 nan 0.000 0.488 114 L N 5.626 126.865 121.223 0.027 0.000 2.305 114 L HA 0.495 4.837 4.340 0.005 0.000 0.281 114 L C 0.704 177.591 176.870 0.028 0.000 1.085 114 L CA -0.348 54.513 54.840 0.034 0.000 0.813 114 L CB 0.207 42.291 42.059 0.042 0.000 1.157 114 L HN 0.733 nan 8.230 nan 0.000 0.436 115 N N 0.267 118.985 118.700 0.030 0.000 3.439 115 N HA 0.146 4.889 4.740 0.005 0.000 0.313 115 N C 0.454 175.982 175.510 0.030 0.000 1.598 115 N CA -0.242 52.823 53.050 0.025 0.000 0.830 115 N CB 0.995 39.492 38.487 0.017 0.000 1.849 115 N HN 0.385 nan 8.380 nan 0.000 0.598 116 S N 0.181 115.896 115.700 0.025 0.000 2.382 116 S HA -0.092 4.380 4.470 0.005 0.000 0.228 116 S C 1.554 176.170 174.600 0.026 0.000 1.027 116 S CA 0.714 58.931 58.200 0.027 0.000 0.991 116 S CB -0.415 62.798 63.200 0.021 0.000 0.823 116 S HN 0.526 nan 8.310 nan 0.000 0.469 117 R N 0.229 120.742 120.500 0.021 0.000 2.200 117 R HA 0.277 4.620 4.340 0.005 0.000 0.208 117 R C -0.439 175.875 176.300 0.022 0.000 1.033 117 R CA 0.418 56.528 56.100 0.017 0.000 1.000 117 R CB 0.171 30.480 30.300 0.015 0.000 0.906 117 R HN 0.284 nan 8.270 nan 0.000 0.462 118 V N 0.989 120.923 119.914 0.033 0.000 2.409 118 V HA 0.638 4.761 4.120 0.005 0.000 0.290 118 V C -0.635 175.496 176.094 0.061 0.000 1.017 118 V CA -0.740 61.589 62.300 0.047 0.000 0.841 118 V CB 1.380 33.230 31.823 0.045 0.000 1.003 118 V HN 0.203 nan 8.190 nan 0.000 0.426 119 A N 3.535 126.408 122.820 0.088 0.000 2.587 119 A HA 0.927 5.250 4.320 0.005 0.000 0.293 119 A C -0.166 177.511 177.584 0.155 0.000 1.087 119 A CA -0.417 51.684 52.037 0.107 0.000 0.692 119 A CB 2.001 21.066 19.000 0.108 0.000 1.291 119 A HN 0.922 nan 8.150 nan 0.000 0.407 120 S N 0.057 115.833 115.700 0.128 0.000 2.652 120 S HA 0.695 5.168 4.470 0.005 0.000 0.270 120 S C -0.213 174.450 174.600 0.105 0.000 1.243 120 S CA -0.345 57.932 58.200 0.128 0.000 0.999 120 S CB 1.046 64.301 63.200 0.091 0.000 0.973 120 S HN 1.268 nan 8.310 nan 0.000 0.544 121 I N 1.063 121.655 120.570 0.038 0.000 2.493 121 I HA 0.458 4.631 4.170 0.005 0.000 0.298 121 I C -0.157 175.914 176.117 -0.076 0.000 0.998 121 I CA -0.187 61.039 61.300 -0.122 0.000 1.137 121 I CB 1.865 39.581 38.000 -0.473 0.000 1.310 121 I HN 0.775 nan 8.210 nan 0.000 0.445 122 S N 6.582 122.237 115.700 -0.075 0.000 2.580 122 S HA 0.473 4.945 4.470 0.005 0.000 0.274 122 S C -0.080 174.493 174.600 -0.046 0.000 1.329 122 S CA -0.568 57.607 58.200 -0.043 0.000 1.036 122 S CB 0.436 63.616 63.200 -0.033 0.000 0.919 122 S HN 0.479 nan 8.310 nan 0.000 0.515 123 L N 3.965 125.175 121.223 -0.021 0.000 2.436 123 L HA 0.352 4.695 4.340 0.005 0.000 0.265 123 L C -1.780 175.086 176.870 -0.006 0.000 1.168 123 L CA -1.885 52.953 54.840 -0.004 0.000 0.815 123 L CB 0.138 42.202 42.059 0.009 0.000 1.109 123 L HN 0.391 nan 8.230 nan 0.000 0.462 124 P HA 0.128 nan 4.420 nan 0.000 0.274 124 P C -0.627 176.673 177.300 -0.001 0.000 1.231 124 P CA -0.347 62.750 63.100 -0.005 0.000 0.790 124 P CB 1.051 32.750 31.700 -0.001 0.000 0.951 128 c N 2.461 121.038 118.600 -0.040 0.000 2.601 128 c HA 0.764 5.337 4.570 0.005 0.000 0.409 128 c C 1.359 175.391 174.090 -0.098 0.000 1.293 128 c CA -0.322 55.971 56.329 -0.060 0.000 2.101 128 c CB -0.399 42.079 42.510 -0.053 0.000 2.639 128 c HN 0.977 nan 8.230 nan 0.000 0.592 129 A N 3.622 126.349 122.820 -0.155 0.000 2.340 129 A HA 0.585 4.908 4.320 0.005 0.000 0.268 129 A C 0.432 177.891 177.584 -0.208 0.000 1.100 129 A CA -0.052 51.876 52.037 -0.183 0.000 0.803 129 A CB 0.298 19.157 19.000 -0.235 0.000 1.043 129 A HN 0.902 nan 8.150 nan 0.000 0.488 133 G N 0.613 109.365 108.800 -0.079 0.000 2.279 133 G HA2 -0.089 3.874 3.960 0.005 0.000 0.223 133 G HA3 -0.089 3.874 3.960 0.005 0.000 0.223 133 G C 0.575 175.433 174.900 -0.071 0.000 1.015 133 G CA 0.530 45.591 45.100 -0.065 0.000 0.621 133 G HN 1.756 nan 8.290 nan 0.000 0.506 134 T N 3.538 118.036 114.554 -0.092 0.000 2.902 134 T HA 0.419 4.772 4.350 0.005 0.000 0.301 134 T C 0.262 174.912 174.700 -0.084 0.000 1.012 134 T CA 0.310 62.356 62.100 -0.089 0.000 1.151 134 T CB 1.132 69.929 68.868 -0.119 0.000 0.946 134 T HN 0.302 nan 8.240 nan 0.000 0.542 135 Q N 1.709 121.476 119.800 -0.055 0.000 2.261 135 Q HA 0.406 4.749 4.340 0.005 0.000 0.252 135 Q C -0.420 175.560 176.000 -0.034 0.000 0.915 135 Q CA -0.174 55.607 55.803 -0.036 0.000 0.915 135 Q CB 1.212 29.946 28.738 -0.007 0.000 1.204 135 Q HN 0.744 nan 8.270 nan 0.000 0.421 136 c N 1.653 120.235 118.600 -0.030 0.000 3.044 136 c HA 0.653 5.226 4.570 0.005 0.000 0.315 136 c C -0.591 173.504 174.090 0.010 0.000 1.320 136 c CA -0.902 55.413 56.329 -0.024 0.000 1.582 136 c CB 1.435 43.911 42.510 -0.058 0.000 2.039 136 c HN 0.766 nan 8.230 nan 0.000 0.466 137 L N 1.983 123.220 121.223 0.023 0.000 2.305 137 L HA 0.726 5.069 4.340 0.005 0.000 0.284 137 L C -0.894 175.989 176.870 0.022 0.000 1.013 137 L CA -0.073 54.797 54.840 0.049 0.000 0.819 137 L CB 0.443 42.555 42.059 0.089 0.000 1.227 137 L HN 0.586 nan 8.230 nan 0.000 0.417 138 I N 4.291 124.858 120.570 -0.005 0.000 2.404 138 I HA 0.626 4.799 4.170 0.005 0.000 0.293 138 I C -0.212 175.872 176.117 -0.055 0.000 0.992 138 I CA -0.317 60.970 61.300 -0.021 0.000 1.149 138 I CB 1.893 39.875 38.000 -0.029 0.000 1.315 138 I HN 0.743 nan 8.210 nan 0.000 0.446 139 S N 3.385 119.046 115.700 -0.065 0.000 2.618 139 S HA 1.015 5.488 4.470 0.005 0.000 0.277 139 S C -0.491 173.993 174.600 -0.193 0.000 1.138 139 S CA -0.764 57.326 58.200 -0.184 0.000 0.844 139 S CB 2.513 65.562 63.200 -0.251 0.000 1.127 139 S HN 1.112 nan 8.310 nan 0.000 0.474 140 G N -0.490 108.099 108.800 -0.353 0.000 2.316 140 G HA2 0.370 4.332 3.960 0.005 0.000 0.296 140 G HA3 0.370 4.332 3.960 0.005 0.000 0.296 140 G C -1.379 173.280 174.900 -0.402 0.000 1.399 140 G CA -0.829 44.086 45.100 -0.309 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.221 122.479 121.300 -0.071 0.000 3.194 141 W HA 0.392 5.057 4.660 0.008 0.000 0.408 141 W C 1.072 177.579 176.519 -0.021 0.000 1.072 141 W CA -0.063 57.193 57.345 -0.148 0.000 1.953 141 W CB 0.803 29.992 29.460 -0.451 0.000 1.091 141 W HN 0.800 nan 8.180 nan 0.000 0.699 142 G N 1.126 110.029 108.800 0.171 0.000 2.621 142 G HA2 -0.052 3.910 3.960 0.005 0.000 0.271 142 G HA3 -0.052 3.910 3.960 0.005 0.000 0.271 142 G C 0.087 174.824 174.900 -0.271 0.000 1.236 142 G CA -0.445 44.715 45.100 0.100 0.000 0.958 142 G HN -0.055 nan 8.290 nan 0.000 0.512 143 N N -0.802 117.511 118.700 -0.644 0.000 2.293 143 N HA -0.048 4.694 4.740 0.005 0.000 0.253 143 N C 1.522 176.850 175.510 -0.304 0.000 1.248 143 N CA 0.889 53.484 53.050 -0.759 0.000 0.845 143 N CB 0.843 39.018 38.487 -0.521 0.000 1.073 143 N HN 0.488 nan 8.380 nan 0.000 0.464 144 T N -1.059 113.355 114.554 -0.233 0.000 3.069 144 T HA 0.238 4.591 4.350 0.005 0.000 0.252 144 T C 0.002 174.660 174.700 -0.070 0.000 1.053 144 T CA -0.020 62.011 62.100 -0.114 0.000 0.964 144 T CB 0.224 69.044 68.868 -0.080 0.000 1.005 144 T HN 0.211 nan 8.240 nan 0.000 0.532 145 K N 1.915 122.270 120.400 -0.075 0.000 2.270 145 K HA 0.505 4.828 4.320 0.005 0.000 0.255 145 K C 0.928 177.517 176.600 -0.018 0.000 0.936 145 K CA -0.505 55.761 56.287 -0.033 0.000 0.809 145 K CB 1.838 34.327 32.500 -0.019 0.000 1.131 145 K HN 0.183 nan 8.250 nan 0.000 0.427 146 S N -0.315 115.384 115.700 -0.002 0.000 2.470 146 S HA 0.053 4.526 4.470 0.005 0.000 0.225 146 S C 0.457 175.067 174.600 0.017 0.000 1.006 146 S CA 0.075 58.282 58.200 0.012 0.000 0.934 146 S CB 0.155 63.365 63.200 0.017 0.000 0.778 146 S HN 0.357 nan 8.310 nan 0.000 0.517 147 S N 0.782 116.490 115.700 0.014 0.000 2.647 147 S HA 0.728 5.201 4.470 0.005 0.000 0.300 147 S C 0.180 174.792 174.600 0.020 0.000 1.129 147 S CA -0.208 58.004 58.200 0.019 0.000 1.029 147 S CB 1.241 64.451 63.200 0.017 0.000 1.007 147 S HN 1.061 nan 8.310 nan 0.000 0.484 148 G N 2.388 111.205 108.800 0.028 0.000 2.660 148 G HA2 -0.029 3.933 3.960 0.005 0.000 0.247 148 G HA3 -0.029 3.933 3.960 0.005 0.000 0.247 148 G C -0.818 174.106 174.900 0.041 0.000 1.328 148 G CA -0.618 44.503 45.100 0.035 0.000 0.884 148 G HN 0.832 nan 8.290 nan 0.000 0.531 149 T N -0.200 114.389 114.554 0.058 0.000 2.916 149 T HA 0.718 5.071 4.350 0.005 0.000 0.298 149 T C -0.613 174.143 174.700 0.093 0.000 1.031 149 T CA 0.316 62.469 62.100 0.088 0.000 0.993 149 T CB 1.756 70.734 68.868 0.183 0.000 1.045 149 T HN 1.648 nan 8.240 nan 0.000 0.454 150 S N 2.205 117.926 115.700 0.035 0.000 2.653 150 S HA 0.513 4.985 4.470 0.005 0.000 0.268 150 S C -1.910 172.670 174.600 -0.033 0.000 1.153 150 S CA -0.611 57.627 58.200 0.063 0.000 1.036 150 S CB 0.347 63.561 63.200 0.022 0.000 1.103 150 S HN 0.546 nan 8.310 nan 0.000 0.466 151 Y N 5.048 125.378 120.300 0.049 0.000 2.328 151 Y HA 0.494 5.048 4.550 0.006 0.000 0.337 151 Y C -1.603 174.333 175.900 0.061 0.000 1.008 151 Y CA -1.592 56.545 58.100 0.063 0.000 1.129 151 Y CB 1.075 39.577 38.460 0.070 0.000 1.185 151 Y HN 0.487 nan 8.280 nan 0.000 0.476 152 P HA 0.154 nan 4.420 nan 0.000 0.276 152 P C -0.487 176.931 177.300 0.196 0.000 1.244 152 P CA -0.257 62.920 63.100 0.128 0.000 0.801 152 P CB 1.840 33.581 31.700 0.069 0.000 1.006 153 D N -0.366 120.131 120.400 0.161 0.000 2.338 153 D HA 0.040 4.682 4.640 0.005 0.000 0.208 153 D C 0.777 177.236 176.300 0.266 0.000 0.997 153 D CA 0.683 54.777 54.000 0.157 0.000 0.880 153 D CB 0.445 41.296 40.800 0.085 0.000 0.980 153 D HN 0.251 nan 8.370 nan 0.000 0.509 154 V N -0.131 119.929 119.914 0.244 0.000 2.837 154 V HA 0.385 4.508 4.120 0.005 0.000 0.310 154 V C 0.204 176.371 176.094 0.123 0.000 1.059 154 V CA -1.248 61.206 62.300 0.256 0.000 1.004 154 V CB 1.655 33.544 31.823 0.112 0.000 1.045 154 V HN -0.152 nan 8.190 nan 0.000 0.465 155 L N 3.208 124.383 121.223 -0.080 0.000 2.499 155 L HA 0.346 4.689 4.340 0.005 0.000 0.273 155 L C 0.258 176.863 176.870 -0.443 0.000 1.195 155 L CA 0.764 55.188 54.840 -0.693 0.000 0.882 155 L CB -0.155 41.468 42.059 -0.727 0.000 1.133 155 L HN 0.739 nan 8.230 nan 0.000 0.483 156 K N 4.050 124.159 120.400 -0.486 0.000 2.156 156 K HA 0.509 4.831 4.320 0.005 0.000 0.254 156 K C -1.041 175.291 176.600 -0.448 0.000 0.950 156 K CA -0.448 55.613 56.287 -0.377 0.000 0.849 156 K CB 1.694 34.042 32.500 -0.253 0.000 1.100 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.748 119.980 118.600 -0.613 0.000 2.667 157 c HA 0.694 5.267 4.570 0.005 0.000 0.323 157 c C -0.992 172.777 174.090 -0.536 0.000 1.214 157 c CA -0.800 55.124 56.329 -0.674 0.000 1.721 157 c CB 1.329 43.203 42.510 -1.059 0.000 2.275 157 c HN 0.748 nan 8.230 nan 0.000 0.491 158 L N 2.479 123.594 121.223 -0.179 0.000 2.505 158 L HA 0.481 4.824 4.340 0.005 0.000 0.266 158 L C -0.992 175.969 176.870 0.152 0.000 0.954 158 L CA -0.161 54.720 54.840 0.069 0.000 0.852 158 L CB 1.097 43.195 42.059 0.065 0.000 1.282 158 L HN 0.619 nan 8.230 nan 0.000 0.403 159 K N 4.114 124.667 120.400 0.255 0.000 2.248 159 K HA 0.857 5.180 4.320 0.005 0.000 0.281 159 K C -0.839 175.893 176.600 0.219 0.000 1.054 159 K CA -0.303 56.100 56.287 0.194 0.000 0.903 159 K CB 1.531 34.138 32.500 0.179 0.000 1.077 159 K HN 0.715 nan 8.250 nan 0.000 0.474 160 A N 4.502 127.389 122.820 0.112 0.000 2.549 160 A HA 0.613 4.936 4.320 0.005 0.000 0.297 160 A C -2.803 174.716 177.584 -0.109 0.000 1.061 160 A CA -1.525 50.516 52.037 0.006 0.000 0.690 160 A CB 1.625 20.622 19.000 -0.005 0.000 1.287 160 A HN 0.440 nan 8.150 nan 0.000 0.402 161 P HA 0.510 nan 4.420 nan 0.000 0.287 161 P C -0.599 176.615 177.300 -0.143 0.000 1.270 161 P CA -0.353 62.649 63.100 -0.163 0.000 0.844 161 P CB 1.042 32.642 31.700 -0.167 0.000 1.068 162 I N 2.284 122.789 120.570 -0.110 0.000 2.588 162 I HA 0.108 4.280 4.170 0.005 0.000 0.283 162 I C 0.905 176.992 176.117 -0.050 0.000 1.119 162 I CA -0.264 60.993 61.300 -0.072 0.000 1.419 162 I CB 0.156 38.016 38.000 -0.234 0.000 1.394 162 I HN 0.133 nan 8.210 nan 0.000 0.562 163 L N 4.911 126.146 121.223 0.020 0.000 2.387 163 L HA 0.332 4.675 4.340 0.005 0.000 0.266 163 L C 0.645 177.530 176.870 0.025 0.000 1.059 163 L CA -0.659 54.187 54.840 0.010 0.000 0.801 163 L CB 1.412 43.487 42.059 0.027 0.000 1.223 163 L HN 0.671 nan 8.230 nan 0.000 0.456 164 S N -1.049 114.658 115.700 0.012 0.000 2.572 164 S HA 0.017 4.490 4.470 0.005 0.000 0.279 164 S C 0.508 175.133 174.600 0.042 0.000 1.341 164 S CA -0.685 57.524 58.200 0.016 0.000 1.043 164 S CB 0.884 64.088 63.200 0.008 0.000 0.887 164 S HN 0.574 nan 8.310 nan 0.000 0.516 165 D N 1.683 122.109 120.400 0.045 0.000 2.218 165 D HA -0.099 4.544 4.640 0.005 0.000 0.204 165 D C 2.213 178.548 176.300 0.057 0.000 0.976 165 D CA 1.695 55.733 54.000 0.064 0.000 0.853 165 D CB -0.419 40.416 40.800 0.059 0.000 0.939 165 D HN 0.764 nan 8.370 nan 0.000 0.481 166 S N 0.433 116.157 115.700 0.040 0.000 2.387 166 S HA -0.141 4.332 4.470 0.005 0.000 0.226 166 S C 2.141 176.761 174.600 0.035 0.000 1.026 166 S CA 1.400 59.621 58.200 0.035 0.000 0.972 166 S CB -0.392 62.821 63.200 0.023 0.000 0.814 166 S HN 0.260 nan 8.310 nan 0.000 0.477 167 S N 0.607 116.325 115.700 0.030 0.000 2.406 167 S HA -0.077 4.396 4.470 0.005 0.000 0.228 167 S C 2.090 176.711 174.600 0.035 0.000 1.020 167 S CA 0.665 58.878 58.200 0.022 0.000 0.965 167 S CB -1.244 61.965 63.200 0.014 0.000 0.798 167 S HN 0.664 nan 8.310 nan 0.000 0.488 168 c N 2.174 120.813 118.600 0.066 0.000 2.462 168 c HA 0.062 4.635 4.570 0.005 0.000 0.278 168 c C 2.745 176.920 174.090 0.142 0.000 1.253 168 c CA 1.166 57.562 56.329 0.111 0.000 1.713 168 c CB -1.165 41.417 42.510 0.120 0.000 2.049 168 c HN 0.643 nan 8.230 nan 0.000 0.477 169 K N 0.482 120.950 120.400 0.113 0.000 2.097 169 K HA -0.103 4.219 4.320 0.005 0.000 0.206 169 K C 2.194 178.846 176.600 0.088 0.000 1.049 169 K CA 1.797 58.154 56.287 0.118 0.000 0.933 169 K CB -0.257 32.296 32.500 0.088 0.000 0.717 169 K HN 0.458 nan 8.250 nan 0.000 0.442 170 S N 0.841 116.570 115.700 0.047 0.000 2.402 170 S HA -0.105 4.368 4.470 0.005 0.000 0.229 170 S C 2.052 176.636 174.600 -0.027 0.000 1.021 170 S CA 1.105 59.314 58.200 0.015 0.000 0.974 170 S CB -0.084 63.119 63.200 0.004 0.000 0.800 170 S HN 0.415 nan 8.310 nan 0.000 0.484 171 A N 0.108 122.889 122.820 -0.065 0.000 1.929 171 A HA 0.072 4.395 4.320 0.005 0.000 0.216 171 A C 0.402 177.741 177.584 -0.408 0.000 1.176 171 A CA 0.882 52.761 52.037 -0.264 0.000 0.628 171 A CB -0.267 18.530 19.000 -0.339 0.000 0.816 171 A HN 0.525 nan 8.150 nan 0.000 0.444 172 Y N -0.533 119.800 120.300 0.055 0.000 2.658 172 Y HA 0.350 4.902 4.550 0.003 0.000 0.362 172 Y C -2.729 173.235 175.900 0.108 0.000 1.017 172 Y CA -3.207 54.961 58.100 0.112 0.000 1.134 172 Y CB 0.279 38.851 38.460 0.186 0.000 1.144 172 Y HN 0.094 nan 8.280 nan 0.000 0.655 173 P HA 0.018 nan 4.420 nan 0.000 0.263 173 P C 1.005 178.384 177.300 0.131 0.000 1.175 173 P CA 1.563 64.735 63.100 0.121 0.000 0.761 173 P CB 0.695 32.439 31.700 0.073 0.000 0.794 174 G N 2.890 111.753 108.800 0.104 0.000 2.187 174 G HA2 -0.328 3.635 3.960 0.005 0.000 0.261 174 G HA3 -0.328 3.635 3.960 0.005 0.000 0.261 174 G C 0.610 175.564 174.900 0.090 0.000 1.000 174 G CA 0.554 45.703 45.100 0.081 0.000 0.718 174 G HN 0.616 nan 8.290 nan 0.000 0.519 175 Q N -1.229 118.664 119.800 0.155 0.000 2.245 175 Q HA 0.335 4.677 4.340 0.005 0.000 0.250 175 Q C 0.680 176.821 176.000 0.235 0.000 0.830 175 Q CA -0.236 55.667 55.803 0.166 0.000 0.950 175 Q CB 1.097 29.989 28.738 0.257 0.000 1.124 175 Q HN 0.493 nan 8.270 nan 0.000 0.502 176 I N 2.810 123.514 120.570 0.223 0.000 2.312 176 I HA 0.157 4.329 4.170 0.005 0.000 0.291 176 I C 0.841 177.040 176.117 0.137 0.000 1.031 176 I CA 0.110 61.529 61.300 0.199 0.000 1.293 176 I CB 0.470 38.571 38.000 0.168 0.000 1.403 176 I HN 0.086 nan 8.210 nan 0.000 0.484 177 T N 1.560 116.193 114.554 0.131 0.000 2.884 177 T HA 0.245 4.598 4.350 0.005 0.000 0.277 177 T C 1.223 175.978 174.700 0.091 0.000 0.976 177 T CA -0.176 61.980 62.100 0.092 0.000 0.956 177 T CB 1.202 70.117 68.868 0.077 0.000 1.113 177 T HN 0.568 nan 8.240 nan 0.000 0.554 178 S N 0.011 115.750 115.700 0.065 0.000 2.555 178 S HA -0.026 4.447 4.470 0.005 0.000 0.230 178 S C 0.922 175.564 174.600 0.069 0.000 0.978 178 S CA 0.053 58.287 58.200 0.057 0.000 0.934 178 S CB -0.634 62.580 63.200 0.024 0.000 0.766 178 S HN 0.689 nan 8.310 nan 0.000 0.533 179 N N 0.921 119.675 118.700 0.091 0.000 2.251 179 N HA 0.390 5.133 4.740 0.005 0.000 0.217 179 N C -0.497 175.128 175.510 0.192 0.000 1.124 179 N CA 0.228 53.361 53.050 0.138 0.000 0.843 179 N CB 0.310 38.894 38.487 0.160 0.000 1.024 179 N HN 0.527 nan 8.380 nan 0.000 0.501 180 M N 0.282 119.984 119.600 0.169 0.000 2.550 180 M HA 0.470 4.952 4.480 0.005 0.000 0.292 180 M C -1.446 174.970 176.300 0.193 0.000 1.221 180 M CA -1.028 54.344 55.300 0.121 0.000 0.873 180 M CB 2.699 35.359 32.600 0.100 0.000 1.727 180 M HN -0.034 nan 8.290 nan 0.000 0.459 181 F N -0.859 119.131 119.950 0.068 0.000 2.619 181 F HA 0.804 5.332 4.527 0.002 0.000 0.308 181 F C -1.528 174.319 175.800 0.078 0.000 1.097 181 F CA -1.264 56.773 58.000 0.061 0.000 0.953 181 F CB 0.698 39.735 39.000 0.061 0.000 1.287 181 F HN 0.513 nan 8.300 nan 0.000 0.446 182 c N 2.408 121.184 118.600 0.293 0.000 2.405 182 c HA 0.914 5.487 4.570 0.005 0.000 0.365 182 c C 0.177 174.491 174.090 0.372 0.000 1.233 182 c CA 0.104 56.555 56.329 0.204 0.000 2.230 182 c CB 0.539 43.126 42.510 0.129 0.000 2.443 182 c HN 1.068 nan 8.230 nan 0.000 0.556 183 A N 2.536 125.554 122.820 0.331 0.000 2.599 183 A HA 0.610 4.933 4.320 0.005 0.000 0.281 183 A C -1.445 176.203 177.584 0.108 0.000 1.137 183 A CA -0.367 51.780 52.037 0.183 0.000 0.767 183 A CB 0.198 19.240 19.000 0.070 0.000 1.266 183 A HN 0.778 nan 8.150 nan 0.000 0.420 184 Y N 2.627 122.960 120.300 0.057 0.000 2.326 184 Y HA 0.333 4.884 4.550 0.001 0.000 0.337 184 Y C 1.350 177.265 175.900 0.026 0.000 1.023 184 Y CA -0.582 57.540 58.100 0.036 0.000 1.143 184 Y CB 1.203 39.681 38.460 0.030 0.000 1.183 184 Y HN 0.630 nan 8.280 nan 0.000 0.485 185 L N 1.616 122.911 121.223 0.121 0.000 2.265 185 L HA -0.169 4.174 4.340 0.005 0.000 0.215 185 L C 1.336 178.250 176.870 0.072 0.000 1.117 185 L CA 1.186 56.066 54.840 0.066 0.000 0.782 185 L CB -0.217 41.861 42.059 0.031 0.000 0.914 185 L HN 0.700 nan 8.230 nan 0.000 0.441 186 E N 0.501 120.765 120.200 0.106 0.000 2.204 186 E HA 0.045 4.398 4.350 0.005 0.000 0.194 186 E C 0.953 177.587 176.600 0.057 0.000 0.989 186 E CA 0.654 57.095 56.400 0.069 0.000 0.824 186 E CB -0.137 29.600 29.700 0.062 0.000 0.756 186 E HN 0.424 nan 8.360 nan 0.000 0.477 187 G N 1.385 110.238 108.800 0.089 0.000 3.436 187 G HA2 -0.216 3.747 3.960 0.005 0.000 0.685 187 G HA3 -0.216 3.747 3.960 0.005 0.000 0.685 187 G C -1.010 173.914 174.900 0.040 0.000 1.039 187 G CA -0.409 44.732 45.100 0.068 0.000 0.879 187 G HN 0.140 nan 8.290 nan 0.000 0.478 188 K N 0.457 120.878 120.400 0.035 0.000 7.323 188 K HA 0.009 4.332 4.320 0.005 0.000 0.689 188 K C -0.334 176.372 176.600 0.176 0.000 2.565 188 K CA 1.571 57.903 56.287 0.074 0.000 1.883 188 K CB -0.108 32.387 32.500 -0.008 0.000 1.982 188 K HN 1.142 nan 8.250 nan 0.000 0.295 189 D N -0.254 120.227 120.400 0.136 0.000 2.808 189 D HA 0.244 4.887 4.640 0.005 0.000 0.294 189 D C -0.994 175.373 176.300 0.112 0.000 1.278 189 D CA 0.220 54.309 54.000 0.148 0.000 0.756 189 D CB 1.019 41.889 40.800 0.117 0.000 1.271 189 D HN 0.338 nan 8.370 nan 0.000 0.425 190 S N -0.449 115.333 115.700 0.137 0.000 2.686 190 S HA 0.802 5.274 4.470 0.005 0.000 0.270 190 S C 0.155 174.794 174.600 0.065 0.000 1.194 190 S CA -0.405 57.860 58.200 0.108 0.000 0.990 190 S CB 1.512 64.817 63.200 0.175 0.000 1.029 190 S HN 0.799 nan 8.310 nan 0.000 0.560 191 c N -0.776 117.859 118.600 0.059 0.000 3.266 191 c HA 0.536 5.108 4.570 0.005 0.000 0.369 191 c C -1.245 172.899 174.090 0.090 0.000 1.580 191 c CA -0.495 55.864 56.329 0.050 0.000 1.165 191 c CB 0.710 43.224 42.510 0.006 0.000 1.835 191 c HN 1.071 nan 8.230 nan 0.000 0.433 192 Q N 0.747 120.609 119.800 0.103 0.000 2.269 192 Q HA 0.415 4.758 4.340 0.005 0.000 0.300 192 Q C 0.977 177.140 176.000 0.272 0.000 1.070 192 Q CA 2.463 58.379 55.803 0.188 0.000 0.957 192 Q CB 0.094 28.958 28.738 0.210 0.000 1.131 192 Q HN 1.998 nan 8.270 nan 0.000 0.377 193 G N 3.876 112.880 108.800 0.341 0.000 2.232 193 G HA2 -0.219 3.744 3.960 0.005 0.000 0.226 193 G HA3 -0.219 3.744 3.960 0.005 0.000 0.226 193 G C 0.496 175.653 174.900 0.429 0.000 0.996 193 G CA 0.234 45.620 45.100 0.476 0.000 0.626 193 G HN 0.666 nan 8.290 nan 0.000 0.509 194 D N 0.957 121.518 120.400 0.269 0.000 2.346 194 D HA 0.196 4.839 4.640 0.005 0.000 0.206 194 D C 1.347 177.758 176.300 0.185 0.000 1.001 194 D CA 0.694 54.820 54.000 0.210 0.000 0.871 194 D CB 0.098 40.980 40.800 0.136 0.000 0.943 194 D HN 0.352 nan 8.370 nan 0.000 0.518 195 S N -0.286 115.531 115.700 0.196 0.000 2.573 195 S HA 0.259 4.732 4.470 0.005 0.000 0.297 195 S C 1.568 176.196 174.600 0.047 0.000 1.280 195 S CA 0.904 59.208 58.200 0.173 0.000 1.061 195 S CB 0.778 64.192 63.200 0.356 0.000 0.812 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.269 111.070 108.800 0.002 0.000 2.241 196 G HA2 -0.196 3.767 3.960 0.005 0.000 0.244 196 G HA3 -0.196 3.767 3.960 0.005 0.000 0.244 196 G C 0.467 175.394 174.900 0.045 0.000 0.998 196 G CA 0.007 45.085 45.100 -0.036 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.519 197 G N 0.980 109.836 108.800 0.093 0.000 2.651 197 G HA2 0.565 4.528 3.960 0.005 0.000 0.260 197 G HA3 0.565 4.528 3.960 0.005 0.000 0.260 197 G C -1.790 173.189 174.900 0.132 0.000 1.216 197 G CA -0.091 45.081 45.100 0.119 0.000 0.913 197 G HN 0.403 nan 8.290 nan 0.000 0.535 198 P HA 0.348 nan 4.420 nan 0.000 0.281 198 P C -0.917 176.441 177.300 0.096 0.000 1.249 198 P CA -0.414 62.773 63.100 0.145 0.000 0.810 198 P CB 1.934 33.792 31.700 0.262 0.000 1.008 199 V N 3.086 123.034 119.914 0.056 0.000 2.398 199 V HA 0.181 4.304 4.120 0.005 0.000 0.282 199 V C 0.101 176.200 176.094 0.009 0.000 1.014 199 V CA -0.615 61.677 62.300 -0.013 0.000 0.838 199 V CB 1.798 33.566 31.823 -0.091 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.867 123.779 119.914 -0.002 0.000 2.435 200 V HA 0.516 4.639 4.120 0.005 0.000 0.290 200 V C -0.200 175.875 176.094 -0.032 0.000 1.030 200 V CA -0.315 61.956 62.300 -0.048 0.000 0.881 200 V CB 1.767 33.533 31.823 -0.094 0.000 0.983 200 V HN 0.956 nan 8.190 nan 0.000 0.445 201 c N 2.648 121.218 118.600 -0.051 0.000 2.397 201 c HA 0.537 5.109 4.570 0.005 0.000 0.325 201 c C 0.847 174.908 174.090 -0.047 0.000 1.201 201 c CA -0.828 55.471 56.329 -0.050 0.000 1.377 201 c CB 0.448 42.910 42.510 -0.079 0.000 2.038 201 c HN 1.015 nan 8.230 nan 0.000 0.457 202 S N 1.287 116.969 115.700 -0.030 0.000 3.581 202 S HA -0.124 4.349 4.470 0.005 0.000 0.354 202 S C 1.230 175.813 174.600 -0.029 0.000 1.059 202 S CA 1.675 59.860 58.200 -0.025 0.000 1.060 202 S CB -1.479 61.702 63.200 -0.031 0.000 0.908 202 S HN 2.483 nan 8.310 nan 0.000 0.475 203 G N -0.799 107.981 108.800 -0.032 0.000 2.155 203 G HA2 -0.330 3.633 3.960 0.005 0.000 0.257 203 G HA3 -0.330 3.633 3.960 0.005 0.000 0.257 203 G C 0.015 174.860 174.900 -0.091 0.000 0.983 203 G CA 0.951 46.022 45.100 -0.049 0.000 0.676 203 G HN 0.564 nan 8.290 nan 0.000 0.528 210 Q N 2.327 122.151 119.800 0.040 0.000 2.391 210 Q HA 0.506 4.849 4.340 0.005 0.000 0.211 210 Q C 0.618 176.803 176.000 0.308 0.000 0.908 210 Q CA 0.843 56.706 55.803 0.100 0.000 0.920 210 Q CB 1.675 30.401 28.738 -0.019 0.000 1.056 210 Q HN 0.772 nan 8.270 nan 0.000 0.523 211 G N 0.040 109.010 108.800 0.284 0.000 2.684 211 G HA2 0.661 4.624 3.960 0.005 0.000 0.290 211 G HA3 0.661 4.624 3.960 0.005 0.000 0.290 211 G C -1.460 173.544 174.900 0.174 0.000 1.425 211 G CA -0.608 44.676 45.100 0.306 0.000 0.822 211 G HN 0.016 nan 8.290 nan 0.000 0.482 212 I N 0.462 121.129 120.570 0.162 0.000 2.498 212 I HA 0.274 4.447 4.170 0.005 0.000 0.290 212 I C -0.034 176.208 176.117 0.209 0.000 1.032 212 I CA -1.093 60.295 61.300 0.147 0.000 1.073 212 I CB 2.463 40.508 38.000 0.074 0.000 1.251 212 I HN 0.164 nan 8.210 nan 0.000 0.426 213 V N 5.162 125.219 119.914 0.239 0.000 2.434 213 V HA -0.030 4.093 4.120 0.005 0.000 0.281 213 V C 0.838 176.970 176.094 0.063 0.000 1.005 213 V CA 0.762 63.169 62.300 0.179 0.000 1.089 213 V CB 0.596 32.541 31.823 0.203 0.000 0.978 213 V HN 0.968 nan 8.190 nan 0.000 0.474 214 S N 5.349 120.986 115.700 -0.105 0.000 2.942 214 S HA 0.348 4.821 4.470 0.005 0.000 0.220 214 S C 0.093 174.810 174.600 0.195 0.000 0.945 214 S CA 0.079 58.353 58.200 0.124 0.000 0.851 214 S CB 0.487 63.748 63.200 0.102 0.000 0.820 214 S HN 0.877 nan 8.310 nan 0.000 0.624 215 W N -0.310 120.829 121.300 -0.268 0.000 2.874 215 W HA 0.621 5.289 4.660 0.014 0.000 0.403 215 W C -0.463 175.877 176.519 -0.299 0.000 1.144 215 W CA -0.425 56.767 57.345 -0.255 0.000 1.175 215 W CB 0.291 29.601 29.460 -0.250 0.000 1.483 215 W HN 0.613 nan 8.180 nan 0.000 0.591 216 G N 0.254 109.112 108.800 0.097 0.000 2.328 216 G HA2 0.427 4.390 3.960 0.005 0.000 0.295 216 G HA3 0.427 4.390 3.960 0.005 0.000 0.295 216 G C -1.878 173.169 174.900 0.244 0.000 1.413 216 G CA -0.626 44.440 45.100 -0.057 0.000 0.817 216 G HN 0.538 nan 8.290 nan 0.000 0.546 220 c N 0.969 119.606 118.600 0.061 0.000 3.370 220 c HA 0.792 5.365 4.570 0.005 0.000 0.190 220 c C -0.557 173.563 174.090 0.051 0.000 1.647 220 c CA -0.674 55.687 56.329 0.054 0.000 1.277 220 c CB -0.700 41.833 42.510 0.039 0.000 2.037 220 c HN 0.610 nan 8.230 nan 0.000 0.537 221 Q N 0.274 120.104 119.800 0.050 0.000 2.889 221 Q HA 0.153 4.496 4.340 0.005 0.000 0.262 221 Q C -1.127 174.889 176.000 0.027 0.000 0.966 221 Q CA -0.400 55.424 55.803 0.036 0.000 0.858 221 Q CB 1.009 29.769 28.738 0.036 0.000 1.845 221 Q HN 0.587 nan 8.270 nan 0.000 0.464 222 K N 1.836 122.246 120.400 0.016 0.000 2.451 222 K HA 0.058 4.381 4.320 0.005 0.000 0.280 222 K C 0.116 176.705 176.600 -0.018 0.000 1.020 222 K CA 0.473 56.765 56.287 0.009 0.000 1.008 222 K CB 0.222 32.725 32.500 0.005 0.000 0.917 222 K HN 0.592 nan 8.250 nan 0.000 0.478 223 N N 2.168 120.853 118.700 -0.025 0.000 2.828 223 N HA -0.154 4.588 4.740 0.005 0.000 0.248 223 N C -1.205 174.205 175.510 -0.166 0.000 1.044 223 N CA 1.011 54.015 53.050 -0.076 0.000 0.851 223 N CB -0.427 38.012 38.487 -0.079 0.000 1.136 223 N HN 0.575 nan 8.380 nan 0.000 0.572 224 K N 0.255 120.591 120.400 -0.107 0.000 2.762 224 K HA 0.313 4.636 4.320 0.005 0.000 0.180 224 K C -2.307 174.326 176.600 0.054 0.000 1.067 224 K CA -1.175 55.035 56.287 -0.129 0.000 0.973 224 K CB 1.917 34.403 32.500 -0.022 0.000 1.290 224 K HN 0.168 nan 8.250 nan 0.000 0.604 225 P HA 0.063 nan 4.420 nan 0.000 0.274 225 P C 0.406 177.754 177.300 0.080 0.000 1.256 225 P CA -0.203 62.960 63.100 0.104 0.000 0.795 225 P CB 0.813 32.565 31.700 0.087 0.000 1.038 226 G N -0.375 108.446 108.800 0.035 0.000 2.442 226 G HA2 0.405 4.368 3.960 0.005 0.000 0.249 226 G HA3 0.405 4.368 3.960 0.005 0.000 0.249 226 G C -0.534 174.043 174.900 -0.538 0.000 1.263 226 G CA -0.366 44.593 45.100 -0.235 0.000 0.846 226 G HN 0.332 nan 8.290 nan 0.000 0.555 227 V N 2.167 121.436 119.914 -1.075 0.000 2.459 227 V HA 0.462 4.585 4.120 0.005 0.000 0.295 227 V C -0.918 174.398 176.094 -1.297 0.000 1.029 227 V CA -0.650 60.942 62.300 -1.179 0.000 0.874 227 V CB 0.858 31.519 31.823 -1.938 0.000 0.985 227 V HN 0.638 nan 8.190 nan 0.000 0.438 228 Y N 0.765 120.654 120.300 -0.684 0.000 2.499 228 Y HA 0.495 5.046 4.550 0.002 0.000 0.347 228 Y C 0.793 176.374 175.900 -0.532 0.000 0.987 228 Y CA -0.890 56.811 58.100 -0.664 0.000 1.044 228 Y CB 1.867 39.693 38.460 -1.056 0.000 1.245 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 2.418 116.913 114.554 -0.098 0.000 2.870 229 T HA 0.061 4.414 4.350 0.005 0.000 0.300 229 T C 0.078 174.875 174.700 0.162 0.000 0.989 229 T CA -0.505 61.618 62.100 0.039 0.000 1.139 229 T CB 0.171 69.054 68.868 0.025 0.000 0.920 229 T HN 0.393 nan 8.240 nan 0.000 0.537 230 K N 3.986 124.576 120.400 0.318 0.000 2.127 230 K HA 0.186 4.509 4.320 0.005 0.000 0.261 230 K C 1.123 177.983 176.600 0.433 0.000 1.129 230 K CA -0.317 56.246 56.287 0.460 0.000 0.993 230 K CB -0.293 32.436 32.500 0.382 0.000 1.410 230 K HN 0.403 nan 8.250 nan 0.000 0.380 231 V N 2.947 123.096 119.914 0.391 0.000 2.380 231 V HA -0.390 3.733 4.120 0.005 0.000 0.251 231 V C 2.370 178.643 176.094 0.299 0.000 1.063 231 V CA 1.996 64.517 62.300 0.368 0.000 1.055 231 V CB -1.141 30.823 31.823 0.235 0.000 0.657 231 V HN 0.996 nan 8.190 nan 0.000 0.455 232 c N 0.485 119.192 118.600 0.180 0.000 2.409 232 c HA -0.108 4.464 4.570 0.005 0.000 0.284 232 c C 2.303 176.414 174.090 0.036 0.000 1.354 232 c CA 0.774 57.157 56.329 0.090 0.000 1.787 232 c CB -1.713 40.821 42.510 0.038 0.000 1.900 232 c HN 0.578 nan 8.230 nan 0.000 0.520 233 N N 0.188 118.865 118.700 -0.037 0.000 2.457 233 N HA 0.026 4.769 4.740 0.005 0.000 0.180 233 N C 0.747 176.007 175.510 -0.417 0.000 1.050 233 N CA 1.042 53.915 53.050 -0.295 0.000 0.906 233 N CB -0.394 37.763 38.487 -0.550 0.000 0.968 233 N HN 0.776 nan 8.380 nan 0.000 0.445 234 Y N -1.060 119.318 120.300 0.130 0.000 2.531 234 Y HA 0.264 4.816 4.550 0.003 0.000 0.249 234 Y C 1.767 177.823 175.900 0.260 0.000 1.168 234 Y CA -0.310 57.933 58.100 0.239 0.000 1.226 234 Y CB 0.165 38.798 38.460 0.287 0.000 1.177 234 Y HN -0.206 nan 8.280 nan 0.000 0.527 235 V N -0.749 119.308 119.914 0.239 0.000 2.287 235 V HA -0.305 3.817 4.120 0.005 0.000 0.248 235 V C 2.108 178.272 176.094 0.118 0.000 1.053 235 V CA 2.471 64.861 62.300 0.150 0.000 1.027 235 V CB -0.690 31.180 31.823 0.079 0.000 0.646 235 V HN 0.375 nan 8.190 nan 0.000 0.447 236 S N -1.352 114.423 115.700 0.125 0.000 2.368 236 S HA -0.254 4.219 4.470 0.005 0.000 0.225 236 S C 1.508 176.187 174.600 0.131 0.000 1.030 236 S CA 1.822 60.079 58.200 0.096 0.000 0.999 236 S CB -0.492 62.761 63.200 0.089 0.000 0.844 236 S HN 0.802 nan 8.310 nan 0.000 0.459 237 W N 2.422 123.762 121.300 0.066 0.000 2.358 237 W HA -0.043 4.619 4.660 0.004 0.000 0.303 237 W C 1.632 178.155 176.519 0.007 0.000 1.208 237 W CA 0.928 58.313 57.345 0.067 0.000 1.274 237 W CB -0.497 29.082 29.460 0.198 0.000 1.138 237 W HN 0.181 nan 8.180 nan 0.000 0.515 238 I N 0.959 121.466 120.570 -0.106 0.000 2.142 238 I HA -0.352 3.820 4.170 0.005 0.000 0.240 238 I C 2.442 178.286 176.117 -0.454 0.000 1.078 238 I CA 1.852 62.887 61.300 -0.441 0.000 1.343 238 I CB -0.699 37.230 38.000 -0.118 0.000 1.046 238 I HN -0.052 nan 8.210 nan 0.000 0.405 239 K N 0.657 120.912 120.400 -0.242 0.000 2.057 239 K HA -0.245 4.078 4.320 0.005 0.000 0.207 239 K C 2.172 178.622 176.600 -0.250 0.000 1.049 239 K CA 1.833 57.988 56.287 -0.221 0.000 0.931 239 K CB -0.267 32.167 32.500 -0.111 0.000 0.714 239 K HN 0.536 nan 8.250 nan 0.000 0.440 240 Q N 0.209 119.877 119.800 -0.219 0.000 2.119 240 Q HA -0.087 4.256 4.340 0.005 0.000 0.201 240 Q C 1.671 177.502 176.000 -0.282 0.000 0.972 240 Q CA 1.665 57.355 55.803 -0.188 0.000 0.847 240 Q CB -0.492 28.187 28.738 -0.099 0.000 0.903 240 Q HN 0.045 nan 8.270 nan 0.000 0.433 241 T N 1.812 116.078 114.554 -0.480 0.000 2.777 241 T HA -0.037 4.316 4.350 0.005 0.000 0.266 241 T C 1.889 176.239 174.700 -0.583 0.000 1.040 241 T CA 1.277 63.040 62.100 -0.562 0.000 1.141 241 T CB -0.155 68.147 68.868 -0.943 0.000 0.868 241 T HN 0.245 nan 8.240 nan 0.000 0.444 242 I N 1.322 121.432 120.570 -0.765 0.000 2.252 242 I HA -0.140 4.033 4.170 0.005 0.000 0.245 242 I C 2.878 178.789 176.117 -0.344 0.000 1.102 242 I CA 0.965 61.738 61.300 -0.879 0.000 1.385 242 I CB -0.444 36.979 38.000 -0.961 0.000 1.064 242 I HN 0.187 nan 8.210 nan 0.000 0.414 243 A N -0.581 122.088 122.820 -0.252 0.000 2.070 243 A HA -0.128 4.194 4.320 0.005 0.000 0.220 243 A C 2.172 179.718 177.584 -0.063 0.000 1.159 243 A CA 1.765 53.731 52.037 -0.119 0.000 0.656 243 A CB -0.294 18.643 19.000 -0.105 0.000 0.800 243 A HN 0.377 nan 8.150 nan 0.000 0.453 244 S N -0.433 115.220 115.700 -0.078 0.000 2.650 244 S HA 0.234 4.707 4.470 0.005 0.000 0.240 244 S C 0.160 174.778 174.600 0.031 0.000 1.007 244 S CA -0.617 57.570 58.200 -0.022 0.000 0.984 244 S CB -0.046 63.134 63.200 -0.033 0.000 0.910 244 S HN 0.597 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.755 118.700 0.092 0.000 1.763 245 N HA 0.000 4.743 4.740 0.005 0.000 0.220 245 N CA 0.000 53.186 53.050 0.227 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667