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 2zfs_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 0.000 176.096 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.267 124.175 119.914 -0.011 0.000 2.394 17 V HA 0.696 4.827 4.120 0.018 0.000 0.282 17 V C 1.143 177.235 176.094 -0.004 0.000 1.031 17 V CA 0.582 62.875 62.300 -0.013 0.000 0.881 17 V CB 1.199 33.021 31.823 -0.002 0.000 0.982 17 V HN 1.154 nan 8.190 nan 0.000 0.451 18 G N 3.545 112.338 108.800 -0.012 0.000 2.136 18 G HA2 -0.148 3.822 3.960 0.018 0.000 0.242 18 G HA3 -0.148 3.822 3.960 0.018 0.000 0.242 18 G C 0.475 175.382 174.900 0.011 0.000 0.989 18 G CA 0.194 45.287 45.100 -0.012 0.000 0.682 18 G HN 1.276 nan 8.290 nan 0.000 0.522 19 G N -0.661 108.144 108.800 0.009 0.000 2.641 19 G HA2 0.861 4.832 3.960 0.018 0.000 0.239 19 G HA3 0.861 4.832 3.960 0.018 0.000 0.239 19 G C -0.325 174.628 174.900 0.090 0.000 1.402 19 G CA -0.336 44.777 45.100 0.022 0.000 1.046 19 G HN 1.353 nan 8.290 nan 0.000 0.565 20 Y N -3.334 116.943 120.300 -0.039 0.000 2.588 20 Y HA 0.654 5.200 4.550 -0.006 0.000 0.343 20 Y C -0.166 175.704 175.900 -0.049 0.000 1.065 20 Y CA -1.388 56.689 58.100 -0.038 0.000 1.038 20 Y CB 0.561 39.002 38.460 -0.032 0.000 1.297 20 Y HN 0.408 nan 8.280 nan 0.000 0.467 21 T N 1.845 116.436 114.554 0.062 0.000 2.793 21 T HA 0.030 4.390 4.350 0.018 0.000 0.289 21 T C 0.890 175.603 174.700 0.021 0.000 0.956 21 T CA -0.014 62.077 62.100 -0.014 0.000 1.177 21 T CB -0.018 68.871 68.868 0.034 0.000 0.897 21 T HN 0.913 nan 8.240 nan 0.000 0.533 22 c N 2.906 121.418 118.600 -0.147 0.000 2.413 22 c HA 0.282 4.863 4.570 0.018 0.000 0.276 22 c C 1.735 175.846 174.090 0.034 0.000 1.248 22 c CA 0.491 56.771 56.329 -0.082 0.000 1.742 22 c CB -1.704 40.687 42.510 -0.198 0.000 2.017 22 c HN 1.265 nan 8.230 nan 0.000 0.481 23 G N -0.722 108.079 108.800 0.001 0.000 2.784 23 G HA2 0.386 4.356 3.960 0.018 0.000 0.686 23 G HA3 0.386 4.356 3.960 0.018 0.000 0.686 23 G C -0.427 174.471 174.900 -0.003 0.000 1.156 23 G CA -0.478 44.630 45.100 0.014 0.000 0.757 23 G HN 1.130 nan 8.290 nan 0.000 0.642 24 A N 1.333 124.161 122.820 0.013 0.000 2.561 24 A HA 0.509 4.839 4.320 0.018 0.000 0.251 24 A C 1.379 178.968 177.584 0.009 0.000 1.062 24 A CA 1.313 53.362 52.037 0.020 0.000 0.761 24 A CB -0.640 18.378 19.000 0.031 0.000 0.986 24 A HN 2.203 nan 8.150 nan 0.000 0.510 25 N N 0.270 118.971 118.700 0.003 0.000 2.741 25 N HA -0.226 4.524 4.740 0.018 0.000 0.251 25 N C 0.749 176.240 175.510 -0.032 0.000 1.112 25 N CA 1.259 54.304 53.050 -0.009 0.000 0.750 25 N CB -1.637 36.856 38.487 0.010 0.000 1.119 25 N HN 0.956 nan 8.380 nan 0.000 0.561 26 T N -4.016 110.510 114.554 -0.047 0.000 3.113 26 T HA 0.206 4.567 4.350 0.018 0.000 0.256 26 T C 0.563 175.207 174.700 -0.093 0.000 1.131 26 T CA 0.421 62.497 62.100 -0.040 0.000 1.074 26 T CB 0.411 69.272 68.868 -0.012 0.000 0.944 26 T HN 0.063 nan 8.240 nan 0.000 0.516 27 V N 3.414 123.211 119.914 -0.196 0.000 2.320 27 V HA 0.304 4.434 4.120 0.018 0.000 0.257 27 V C -1.738 174.049 176.094 -0.511 0.000 0.996 27 V CA -1.608 60.424 62.300 -0.446 0.000 0.928 27 V CB 1.090 32.611 31.823 -0.504 0.000 1.169 27 V HN 0.184 nan 8.190 nan 0.000 0.475 28 P HA -0.099 nan 4.420 nan 0.000 0.237 28 P C 0.991 178.264 177.300 -0.045 0.000 1.178 28 P CA 0.870 63.907 63.100 -0.104 0.000 0.766 28 P CB 0.045 31.752 31.700 0.011 0.000 0.876 29 Y N -1.263 119.064 120.300 0.045 0.000 2.511 29 Y HA 0.344 4.910 4.550 0.026 0.000 0.279 29 Y C 1.167 177.109 175.900 0.069 0.000 1.157 29 Y CA -0.944 57.189 58.100 0.055 0.000 1.300 29 Y CB -1.138 37.349 38.460 0.045 0.000 1.052 29 Y HN -0.151 nan 8.280 nan 0.000 0.529 30 Q N 2.820 122.495 119.800 -0.208 0.000 2.297 30 Q HA 0.393 4.743 4.340 0.018 0.000 0.267 30 Q C -0.466 175.626 176.000 0.153 0.000 1.006 30 Q CA -0.442 55.339 55.803 -0.036 0.000 0.896 30 Q CB 1.289 29.905 28.738 -0.203 0.000 1.186 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 1.266 121.312 119.914 0.221 0.000 2.919 31 V HA 0.857 4.988 4.120 0.018 0.000 0.316 31 V C -0.750 175.522 176.094 0.297 0.000 1.077 31 V CA -0.513 61.919 62.300 0.219 0.000 0.977 31 V CB 2.029 33.928 31.823 0.126 0.000 1.039 31 V HN 0.780 nan 8.190 nan 0.000 0.441 32 S N 3.934 119.708 115.700 0.123 0.000 2.454 32 S HA 0.694 5.174 4.470 0.018 0.000 0.306 32 S C -0.700 173.803 174.600 -0.162 0.000 1.100 32 S CA -0.778 57.411 58.200 -0.018 0.000 1.087 32 S CB 0.751 63.725 63.200 -0.377 0.000 1.019 32 S HN 0.837 nan 8.310 nan 0.000 0.480 33 L N 5.192 126.210 121.223 -0.342 0.000 2.276 33 L HA 0.523 4.874 4.340 0.018 0.000 0.286 33 L C 0.680 177.202 176.870 -0.579 0.000 1.061 33 L CA -0.648 53.884 54.840 -0.513 0.000 0.807 33 L CB 0.833 42.408 42.059 -0.806 0.000 1.177 33 L HN 0.693 nan 8.230 nan 0.000 0.429 38 G N 0.500 109.009 108.800 -0.484 0.000 2.231 38 G HA2 -0.010 3.961 3.960 0.018 0.000 0.206 38 G HA3 -0.010 3.961 3.960 0.018 0.000 0.206 38 G C -0.238 174.611 174.900 -0.084 0.000 0.996 38 G CA 0.501 45.455 45.100 -0.244 0.000 0.645 38 G HN 1.891 nan 8.290 nan 0.000 0.498 39 Y N -2.167 118.107 120.300 -0.042 0.000 2.638 39 Y HA 0.669 5.229 4.550 0.017 0.000 0.334 39 Y C -0.406 175.506 175.900 0.019 0.000 1.182 39 Y CA -1.336 56.747 58.100 -0.029 0.000 1.102 39 Y CB 0.044 38.487 38.460 -0.027 0.000 1.343 39 Y HN 0.447 nan 8.280 nan 0.000 0.463 40 H N 2.690 121.780 119.070 0.033 0.000 3.004 40 H HA 0.262 4.830 4.556 0.020 0.000 0.316 40 H C -0.052 175.392 175.328 0.194 0.000 1.014 40 H CA 0.646 56.663 56.048 -0.052 0.000 1.454 40 H CB 0.498 30.160 29.762 -0.166 0.000 1.472 40 H HN 0.679 nan 8.280 nan 0.000 0.571 41 F N 1.157 120.789 119.950 -0.531 0.000 2.880 41 F HA 0.438 4.978 4.527 0.021 0.000 0.346 41 F C -0.646 174.907 175.800 -0.410 0.000 1.054 41 F CA -0.749 57.065 58.000 -0.310 0.000 1.151 41 F CB -0.032 38.957 39.000 -0.018 0.000 1.066 41 F HN 0.483 nan 8.300 nan 0.000 0.566 42 c N 0.700 118.573 118.600 -1.210 0.000 3.307 42 c HA 0.738 5.318 4.570 0.018 0.000 0.333 42 c C 0.660 174.553 174.090 -0.329 0.000 1.291 42 c CA -0.578 55.385 56.329 -0.610 0.000 1.273 42 c CB 1.115 43.284 42.510 -0.568 0.000 1.580 42 c HN 0.712 nan 8.230 nan 0.000 0.481 43 G N 0.270 109.083 108.800 0.020 0.000 2.535 43 G HA2 0.793 4.764 3.960 0.018 0.000 0.303 43 G HA3 0.793 4.764 3.960 0.018 0.000 0.303 43 G C -0.149 174.781 174.900 0.049 0.000 1.237 43 G CA 0.283 45.475 45.100 0.154 0.000 0.986 43 G HN 1.439 nan 8.290 nan 0.000 0.494 44 G N -1.933 106.932 108.800 0.108 0.000 2.559 44 G HA2 0.522 4.493 3.960 0.018 0.000 0.291 44 G HA3 0.522 4.493 3.960 0.018 0.000 0.291 44 G C -1.384 173.607 174.900 0.152 0.000 1.424 44 G CA -0.319 44.838 45.100 0.095 0.000 0.786 44 G HN 0.862 nan 8.290 nan 0.000 0.485 45 S N -0.532 115.264 115.700 0.159 0.000 2.532 45 S HA 0.504 4.985 4.470 0.018 0.000 0.299 45 S C -0.753 173.954 174.600 0.178 0.000 1.105 45 S CA -0.494 57.833 58.200 0.211 0.000 1.018 45 S CB 1.703 65.012 63.200 0.183 0.000 1.021 45 S HN 0.712 nan 8.310 nan 0.000 0.483 46 L N 4.723 126.066 121.223 0.201 0.000 2.361 46 L HA 0.406 4.756 4.340 0.018 0.000 0.278 46 L C 0.570 177.526 176.870 0.143 0.000 1.113 46 L CA 0.359 55.299 54.840 0.166 0.000 0.849 46 L CB 0.115 42.271 42.059 0.162 0.000 1.155 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 0.899 121.552 120.570 0.139 0.000 4.181 47 I HA 0.452 4.633 4.170 0.018 0.000 0.331 47 I C -0.079 176.098 176.117 0.100 0.000 1.312 47 I CA -0.175 61.184 61.300 0.097 0.000 1.146 47 I CB 0.077 38.120 38.000 0.072 0.000 1.074 47 I HN 0.672 nan 8.210 nan 0.000 0.402 48 N N -0.151 118.635 118.700 0.144 0.000 3.308 48 N HA 0.105 4.856 4.740 0.018 0.000 0.276 48 N C 0.417 176.007 175.510 0.134 0.000 1.533 48 N CA -0.063 53.065 53.050 0.130 0.000 0.878 48 N CB 0.445 39.012 38.487 0.134 0.000 1.566 48 N HN -0.098 nan 8.380 nan 0.000 0.546 49 S N -1.565 114.198 115.700 0.105 0.000 2.507 49 S HA -0.109 4.371 4.470 0.018 0.000 0.235 49 S C 0.584 175.209 174.600 0.043 0.000 0.988 49 S CA 1.030 59.271 58.200 0.068 0.000 0.944 49 S CB -0.524 62.705 63.200 0.048 0.000 0.762 49 S HN 0.604 nan 8.310 nan 0.000 0.526 50 Q N -1.220 118.619 119.800 0.065 0.000 2.189 50 Q HA 0.293 4.643 4.340 0.018 0.000 0.223 50 Q C -1.164 174.650 176.000 -0.311 0.000 0.828 50 Q CA -0.186 55.543 55.803 -0.124 0.000 0.967 50 Q CB 0.606 29.260 28.738 -0.139 0.000 1.139 50 Q HN 0.632 nan 8.270 nan 0.000 0.497 51 W N 0.240 121.544 121.300 0.007 0.000 3.022 51 W HA 0.536 5.206 4.660 0.016 0.000 0.335 51 W C -0.946 175.584 176.519 0.018 0.000 1.133 51 W CA -0.647 56.699 57.345 0.003 0.000 1.219 51 W CB 1.490 30.939 29.460 -0.018 0.000 1.409 51 W HN -0.359 nan 8.180 nan 0.000 0.507 52 V N 3.125 123.208 119.914 0.282 0.000 2.680 52 V HA 0.541 4.671 4.120 0.018 0.000 0.309 52 V C -0.561 175.654 176.094 0.201 0.000 1.052 52 V CA -1.133 61.284 62.300 0.194 0.000 0.908 52 V CB 1.837 33.731 31.823 0.119 0.000 1.001 52 V HN 0.283 nan 8.190 nan 0.000 0.431 53 V N 3.405 123.412 119.914 0.155 0.000 2.427 53 V HA 0.714 4.845 4.120 0.018 0.000 0.286 53 V C 0.212 176.368 176.094 0.102 0.000 1.034 53 V CA 0.252 62.631 62.300 0.133 0.000 0.893 53 V CB 1.506 33.400 31.823 0.118 0.000 0.982 53 V HN 0.979 nan 8.190 nan 0.000 0.452 54 S N 2.987 118.735 115.700 0.079 0.000 2.819 54 S HA 0.859 5.339 4.470 0.018 0.000 0.299 54 S C -0.517 174.068 174.600 -0.025 0.000 1.192 54 S CA 0.059 58.274 58.200 0.025 0.000 0.847 54 S CB 1.684 64.884 63.200 0.000 0.000 1.224 54 S HN 1.102 nan 8.310 nan 0.000 0.537 55 A N 0.701 123.453 122.820 -0.113 0.000 2.354 55 A HA 0.705 5.035 4.320 0.018 0.000 0.269 55 A C 1.269 178.703 177.584 -0.251 0.000 1.109 55 A CA 0.238 52.151 52.037 -0.207 0.000 0.800 55 A CB 0.142 18.898 19.000 -0.406 0.000 1.045 55 A HN 1.371 nan 8.150 nan 0.000 0.489 56 A N 1.094 123.714 122.820 -0.333 0.000 1.978 56 A HA -0.168 4.163 4.320 0.018 0.000 0.220 56 A C 1.721 179.066 177.584 -0.398 0.000 1.170 56 A CA 1.780 53.498 52.037 -0.531 0.000 0.636 56 A CB -0.968 17.277 19.000 -1.257 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.448 57 H N -2.395 116.537 119.070 -0.229 0.000 2.556 57 H HA 0.028 4.595 4.556 0.018 0.000 0.268 57 H C 1.242 176.632 175.328 0.104 0.000 0.996 57 H CA 1.067 57.133 56.048 0.031 0.000 1.157 57 H CB -0.594 29.247 29.762 0.131 0.000 1.355 57 H HN 0.404 nan 8.280 nan 0.000 0.597 58 c N 1.074 119.579 118.600 -0.158 0.000 2.626 58 c HA 0.068 4.649 4.570 0.018 0.000 0.266 58 c C 1.001 175.199 174.090 0.180 0.000 1.317 58 c CA -0.651 55.715 56.329 0.061 0.000 1.716 58 c CB -2.169 40.322 42.510 -0.032 0.000 1.819 58 c HN 0.616 nan 8.230 nan 0.000 0.578 59 Y N 4.026 124.345 120.300 0.031 0.000 2.712 59 Y HA 0.301 4.861 4.550 0.018 0.000 0.333 59 Y C 0.390 176.299 175.900 0.016 0.000 1.225 59 Y CA 0.693 58.814 58.100 0.035 0.000 1.499 59 Y CB 0.123 38.590 38.460 0.012 0.000 1.288 59 Y HN 0.503 nan 8.280 nan 0.000 0.575 60 K N 2.637 122.369 120.400 -1.112 0.000 2.685 60 K HA 0.463 4.793 4.320 0.018 0.000 0.290 60 K C -1.436 174.712 176.600 -0.754 0.000 1.018 60 K CA -0.600 55.016 56.287 -1.117 0.000 0.860 60 K CB 0.495 32.591 32.500 -0.674 0.000 1.498 60 K HN 0.639 nan 8.250 nan 0.000 0.390 61 S N -0.261 115.133 115.700 -0.510 0.000 2.614 61 S HA 0.532 5.013 4.470 0.018 0.000 0.265 61 S C 0.929 175.412 174.600 -0.196 0.000 1.303 61 S CA 0.208 58.273 58.200 -0.224 0.000 1.000 61 S CB 0.645 63.777 63.200 -0.114 0.000 0.935 61 S HN 1.786 nan 8.310 nan 0.000 0.551 62 G N 0.788 109.518 108.800 -0.117 0.000 2.272 62 G HA2 -0.205 3.765 3.960 0.018 0.000 0.280 62 G HA3 -0.205 3.765 3.960 0.018 0.000 0.280 62 G C -0.197 174.638 174.900 -0.108 0.000 1.067 62 G CA 0.118 45.152 45.100 -0.110 0.000 0.902 62 G HN 0.817 nan 8.290 nan 0.000 0.500 63 I N -0.003 120.530 120.570 -0.062 0.000 2.365 63 I HA 0.300 4.481 4.170 0.018 0.000 0.291 63 I C 0.669 176.764 176.117 -0.036 0.000 1.004 63 I CA -0.338 60.959 61.300 -0.005 0.000 1.311 63 I CB 1.568 39.604 38.000 0.061 0.000 1.401 63 I HN 0.297 nan 8.210 nan 0.000 0.491 64 Q N 5.655 125.418 119.800 -0.061 0.000 2.293 64 Q HA 0.442 4.793 4.340 0.018 0.000 0.261 64 Q C -1.392 174.554 176.000 -0.091 0.000 0.960 64 Q CA -0.709 55.044 55.803 -0.083 0.000 0.882 64 Q CB 1.988 30.646 28.738 -0.133 0.000 1.275 64 Q HN 0.494 nan 8.270 nan 0.000 0.445 65 V N 5.032 124.916 119.914 -0.051 0.000 2.461 65 V HA 0.374 4.504 4.120 0.018 0.000 0.275 65 V C -0.080 176.017 176.094 0.004 0.000 1.047 65 V CA -0.277 62.002 62.300 -0.035 0.000 0.955 65 V CB 1.153 32.972 31.823 -0.006 0.000 0.988 65 V HN 0.733 nan 8.190 nan 0.000 0.471 66 R N 5.466 125.959 120.500 -0.011 0.000 2.337 66 R HA 0.653 5.004 4.340 0.018 0.000 0.319 66 R C -1.017 175.357 176.300 0.123 0.000 0.954 66 R CA -0.506 55.650 56.100 0.092 0.000 0.840 66 R CB 1.368 31.621 30.300 -0.078 0.000 1.164 66 R HN 0.577 nan 8.270 nan 0.000 0.472 70 E N 0.626 120.931 120.200 0.175 0.000 2.331 70 E HA 0.365 4.725 4.350 0.018 0.000 0.272 70 E C 0.103 176.894 176.600 0.319 0.000 1.036 70 E CA -0.090 56.438 56.400 0.214 0.000 0.864 70 E CB 2.508 32.286 29.700 0.130 0.000 1.035 70 E HN 0.234 nan 8.360 nan 0.000 0.408 71 D N 1.097 121.649 120.400 0.253 0.000 3.074 71 D HA -0.062 4.589 4.640 0.018 0.000 0.227 71 D C -0.043 176.463 176.300 0.344 0.000 1.553 71 D CA -0.139 54.034 54.000 0.288 0.000 1.347 71 D CB 0.203 41.088 40.800 0.141 0.000 1.021 71 D HN 0.229 nan 8.370 nan 0.000 0.260 72 N N 1.181 119.992 118.700 0.185 0.000 2.416 72 N HA 0.045 4.795 4.740 0.018 0.000 0.265 72 N C 1.172 176.701 175.510 0.031 0.000 1.195 72 N CA 0.008 53.138 53.050 0.134 0.000 0.943 72 N CB 0.519 39.057 38.487 0.084 0.000 1.115 72 N HN 0.438 nan 8.380 nan 0.000 0.481 73 I N 0.326 120.829 120.570 -0.111 0.000 3.291 73 I HA 0.065 4.245 4.170 0.018 0.000 0.279 73 I C 0.518 176.547 176.117 -0.147 0.000 1.294 73 I CA 0.547 61.670 61.300 -0.294 0.000 1.428 73 I CB -0.064 37.498 38.000 -0.730 0.000 1.070 73 I HN 0.201 nan 8.210 nan 0.000 0.478 74 N N 0.705 119.369 118.700 -0.060 0.000 2.184 74 N HA 0.271 5.022 4.740 0.018 0.000 0.206 74 N C -0.455 175.061 175.510 0.009 0.000 1.151 74 N CA 0.241 53.276 53.050 -0.024 0.000 0.878 74 N CB 1.758 40.240 38.487 -0.008 0.000 1.014 74 N HN 0.163 nan 8.380 nan 0.000 0.512 75 V N 1.123 121.051 119.914 0.023 0.000 2.638 75 V HA 0.346 4.476 4.120 0.018 0.000 0.306 75 V C 0.055 176.181 176.094 0.053 0.000 1.052 75 V CA -0.893 61.429 62.300 0.037 0.000 0.885 75 V CB 2.687 34.531 31.823 0.034 0.000 0.999 75 V HN -0.291 nan 8.190 nan 0.000 0.424 76 V N 4.264 124.211 119.914 0.055 0.000 2.405 76 V HA 0.211 4.342 4.120 0.018 0.000 0.264 76 V C 0.944 177.049 176.094 0.018 0.000 1.048 76 V CA 0.270 62.598 62.300 0.046 0.000 0.966 76 V CB 0.764 32.607 31.823 0.032 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.414 123.623 120.200 0.015 0.000 2.447 77 E HA 0.284 4.644 4.350 0.018 0.000 0.204 77 E C 1.550 178.146 176.600 -0.007 0.000 0.977 77 E CA 0.661 57.068 56.400 0.011 0.000 0.950 77 E CB 0.869 30.585 29.700 0.028 0.000 0.975 77 E HN 1.005 nan 8.360 nan 0.000 0.496 78 G N 1.496 110.278 108.800 -0.030 0.000 2.318 78 G HA2 -0.181 3.789 3.960 0.018 0.000 0.172 78 G HA3 -0.181 3.789 3.960 0.018 0.000 0.172 78 G C 0.483 175.352 174.900 -0.053 0.000 1.002 78 G CA -0.132 44.942 45.100 -0.043 0.000 0.697 78 G HN 0.197 nan 8.290 nan 0.000 0.483 79 N N 0.380 119.054 118.700 -0.044 0.000 2.177 79 N HA 0.329 5.080 4.740 0.018 0.000 0.218 79 N C 0.008 175.484 175.510 -0.055 0.000 1.182 79 N CA -0.222 52.805 53.050 -0.038 0.000 0.882 79 N CB 0.755 39.238 38.487 -0.007 0.000 1.052 79 N HN 0.396 nan 8.380 nan 0.000 0.519 80 E N 1.048 121.181 120.200 -0.111 0.000 2.390 80 E HA 0.195 4.556 4.350 0.018 0.000 0.261 80 E C -0.322 176.133 176.600 -0.243 0.000 1.076 80 E CA 0.286 56.588 56.400 -0.164 0.000 0.905 80 E CB 0.681 30.176 29.700 -0.341 0.000 0.984 80 E HN 0.111 nan 8.360 nan 0.000 0.427 81 Q N 1.356 121.068 119.800 -0.145 0.000 2.292 81 Q HA 0.385 4.736 4.340 0.018 0.000 0.270 81 Q C -1.311 174.748 176.000 0.100 0.000 1.024 81 Q CA -0.637 55.100 55.803 -0.110 0.000 0.768 81 Q CB 1.261 29.984 28.738 -0.026 0.000 1.250 81 Q HN 0.349 nan 8.270 nan 0.000 0.447 82 F N 3.342 123.275 119.950 -0.029 0.000 2.411 82 F HA 0.572 5.109 4.527 0.015 0.000 0.352 82 F C -0.059 175.719 175.800 -0.038 0.000 1.123 82 F CA -1.273 56.704 58.000 -0.038 0.000 1.044 82 F CB 0.711 39.686 39.000 -0.042 0.000 1.135 82 F HN 0.325 nan 8.300 nan 0.000 0.461 83 I N 1.915 122.566 120.570 0.136 0.000 2.512 83 I HA 0.242 4.423 4.170 0.018 0.000 0.287 83 I C -0.190 175.932 176.117 0.008 0.000 1.069 83 I CA -0.566 60.763 61.300 0.048 0.000 1.056 83 I CB 2.111 40.121 38.000 0.017 0.000 1.229 83 I HN 0.330 nan 8.210 nan 0.000 0.429 84 S N 3.726 119.421 115.700 -0.008 0.000 2.572 84 S HA 0.426 4.907 4.470 0.018 0.000 0.279 84 S C 0.394 174.965 174.600 -0.048 0.000 1.341 84 S CA -0.620 57.562 58.200 -0.031 0.000 1.043 84 S CB 1.048 64.230 63.200 -0.031 0.000 0.887 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 1.986 124.777 122.820 -0.048 0.000 2.401 85 A HA 0.421 4.752 4.320 0.018 0.000 0.259 85 A C 1.226 178.770 177.584 -0.066 0.000 1.103 85 A CA -0.277 51.722 52.037 -0.064 0.000 0.789 85 A CB 0.170 19.150 19.000 -0.035 0.000 1.035 85 A HN 0.908 nan 8.150 nan 0.000 0.491 86 S N 1.142 116.781 115.700 -0.102 0.000 2.486 86 S HA 0.206 4.686 4.470 0.018 0.000 0.220 86 S C 0.510 175.074 174.600 -0.059 0.000 1.011 86 S CA 0.582 58.732 58.200 -0.084 0.000 0.921 86 S CB -0.030 63.103 63.200 -0.111 0.000 0.785 86 S HN 0.768 nan 8.310 nan 0.000 0.517 87 K N 0.380 120.739 120.400 -0.070 0.000 2.557 87 K HA 0.514 4.845 4.320 0.018 0.000 0.261 87 K C -1.825 174.799 176.600 0.039 0.000 0.932 87 K CA -0.316 55.966 56.287 -0.009 0.000 0.829 87 K CB 2.023 34.515 32.500 -0.013 0.000 1.358 87 K HN 0.094 nan 8.250 nan 0.000 0.430 88 S N 3.030 118.799 115.700 0.115 0.000 2.503 88 S HA 0.615 5.096 4.470 0.018 0.000 0.301 88 S C -0.773 173.929 174.600 0.169 0.000 1.087 88 S CA -0.680 57.625 58.200 0.175 0.000 1.042 88 S CB 0.863 64.221 63.200 0.263 0.000 1.043 88 S HN 0.469 nan 8.310 nan 0.000 0.489 89 I N 2.654 123.349 120.570 0.208 0.000 2.493 89 I HA 0.279 4.459 4.170 0.018 0.000 0.279 89 I C -0.647 175.620 176.117 0.249 0.000 1.045 89 I CA -0.643 60.780 61.300 0.205 0.000 1.106 89 I CB 1.514 39.649 38.000 0.225 0.000 1.216 89 I HN 0.261 nan 8.210 nan 0.000 0.459 90 V N 4.954 124.943 119.914 0.125 0.000 2.686 90 V HA 0.050 4.180 4.120 0.018 0.000 0.295 90 V C 0.824 177.002 176.094 0.140 0.000 1.055 90 V CA -0.298 62.051 62.300 0.082 0.000 1.050 90 V CB 0.774 32.561 31.823 -0.060 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.741 126.775 119.070 -0.059 0.000 3.064 91 H HA 0.000 4.567 4.556 0.018 0.000 0.329 91 H C -1.374 173.880 175.328 -0.123 0.000 1.020 91 H CA -0.812 55.033 56.048 -0.337 0.000 1.402 91 H CB 1.516 30.915 29.762 -0.604 0.000 1.379 91 H HN 0.431 nan 8.280 nan 0.000 0.594 92 P HA -0.110 nan 4.420 nan 0.000 0.217 92 P C 0.841 178.131 177.300 -0.017 0.000 1.148 92 P CA 1.073 64.074 63.100 -0.165 0.000 0.828 92 P CB 0.334 31.908 31.700 -0.211 0.000 0.783 93 S N -2.190 113.572 115.700 0.103 0.000 2.577 93 S HA 0.056 4.537 4.470 0.018 0.000 0.219 93 S C 0.406 175.116 174.600 0.182 0.000 0.962 93 S CA -0.622 57.679 58.200 0.170 0.000 0.921 93 S CB -0.903 62.423 63.200 0.211 0.000 0.789 93 S HN 0.204 nan 8.310 nan 0.000 0.497 94 Y N 3.602 123.947 120.300 0.076 0.000 2.721 94 Y HA 0.073 4.634 4.550 0.019 0.000 0.329 94 Y C 0.293 176.192 175.900 -0.002 0.000 1.211 94 Y CA 0.147 58.255 58.100 0.013 0.000 1.512 94 Y CB 0.287 38.753 38.460 0.009 0.000 1.249 94 Y HN 0.050 nan 8.280 nan 0.000 0.549 95 N N 4.010 122.368 118.700 -0.571 0.000 2.518 95 N HA 0.045 4.796 4.740 0.018 0.000 0.254 95 N C 0.198 175.198 175.510 -0.850 0.000 0.979 95 N CA 0.187 52.891 53.050 -0.576 0.000 0.930 95 N CB 1.478 39.803 38.487 -0.270 0.000 1.152 95 N HN 0.835 nan 8.380 nan 0.000 0.505 96 S N 3.052 118.222 115.700 -0.883 0.000 2.447 96 S HA -0.046 4.434 4.470 0.018 0.000 0.233 96 S C 1.200 175.623 174.600 -0.296 0.000 1.006 96 S CA 0.529 58.383 58.200 -0.577 0.000 0.957 96 S CB 0.052 63.109 63.200 -0.239 0.000 0.773 96 S HN 0.489 nan 8.310 nan 0.000 0.507 97 N N 2.029 120.568 118.700 -0.270 0.000 2.216 97 N HA -0.029 4.722 4.740 0.018 0.000 0.183 97 N C 1.739 177.102 175.510 -0.246 0.000 1.017 97 N CA 1.932 54.858 53.050 -0.206 0.000 0.861 97 N CB -0.516 37.873 38.487 -0.162 0.000 0.986 97 N HN 0.830 nan 8.380 nan 0.000 0.428 98 T N -2.147 112.248 114.554 -0.265 0.000 3.010 98 T HA 0.301 4.662 4.350 0.018 0.000 0.257 98 T C 0.934 175.435 174.700 -0.332 0.000 1.020 98 T CA -0.228 61.700 62.100 -0.286 0.000 0.938 98 T CB 0.164 68.917 68.868 -0.191 0.000 1.049 98 T HN 0.112 nan 8.240 nan 0.000 0.522 99 L N 0.418 121.484 121.223 -0.263 0.000 4.179 99 L HA -0.185 4.165 4.340 0.018 0.000 0.418 99 L C 0.144 177.047 176.870 0.055 0.000 1.168 99 L CA 0.102 54.897 54.840 -0.075 0.000 0.972 99 L CB -2.239 39.720 42.059 -0.166 0.000 2.005 99 L HN 0.373 nan 8.230 nan 0.000 0.935 100 N N 2.310 121.005 118.700 -0.008 0.000 2.468 100 N HA 0.071 4.822 4.740 0.018 0.000 0.265 100 N C 0.673 176.243 175.510 0.100 0.000 1.199 100 N CA 0.626 53.704 53.050 0.047 0.000 0.928 100 N CB 0.243 38.732 38.487 0.003 0.000 1.059 100 N HN 0.256 nan 8.380 nan 0.000 0.467 101 N N 1.291 120.048 118.700 0.095 0.000 2.746 101 N HA -0.220 4.531 4.740 0.018 0.000 0.250 101 N C -1.308 174.178 175.510 -0.039 0.000 1.055 101 N CA 0.388 53.404 53.050 -0.057 0.000 0.699 101 N CB -1.019 37.378 38.487 -0.150 0.000 0.919 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.365 121.779 120.400 0.024 0.000 2.551 102 D HA 0.444 5.095 4.640 0.018 0.000 0.223 102 D C -0.009 176.184 176.300 -0.178 0.000 1.144 102 D CA 0.057 54.064 54.000 0.011 0.000 1.025 102 D CB -0.210 40.711 40.800 0.203 0.000 1.085 102 D HN 0.513 nan 8.370 nan 0.000 0.506 103 I N 1.700 122.092 120.570 -0.297 0.000 2.841 103 I HA 0.437 4.618 4.170 0.018 0.000 0.298 103 I C -1.862 174.207 176.117 -0.080 0.000 1.304 103 I CA -0.830 60.331 61.300 -0.232 0.000 1.019 103 I CB 1.806 39.538 38.000 -0.446 0.000 1.282 103 I HN 0.128 nan 8.210 nan 0.000 0.432 104 M N 7.537 127.182 119.600 0.076 0.000 2.413 104 M HA 0.514 5.005 4.480 0.018 0.000 0.287 104 M C -2.263 174.182 176.300 0.241 0.000 1.186 104 M CA -0.592 54.821 55.300 0.189 0.000 0.927 104 M CB 2.161 34.810 32.600 0.081 0.000 1.715 104 M HN 0.520 nan 8.290 nan 0.000 0.478 105 L N 4.919 126.316 121.223 0.291 0.000 2.322 105 L HA 0.645 4.996 4.340 0.018 0.000 0.279 105 L C -1.026 176.045 176.870 0.335 0.000 1.036 105 L CA -0.677 54.332 54.840 0.281 0.000 0.807 105 L CB 1.939 44.083 42.059 0.141 0.000 1.226 105 L HN 0.659 nan 8.230 nan 0.000 0.433 106 I N 2.855 123.620 120.570 0.326 0.000 2.466 106 I HA 0.324 4.504 4.170 0.018 0.000 0.289 106 I C -0.363 175.717 176.117 -0.062 0.000 1.026 106 I CA -0.629 60.759 61.300 0.146 0.000 1.078 106 I CB 2.065 40.118 38.000 0.087 0.000 1.249 106 I HN 0.488 nan 8.210 nan 0.000 0.429 107 K N 6.526 126.680 120.400 -0.409 0.000 2.201 107 K HA 0.557 4.888 4.320 0.018 0.000 0.278 107 K C -0.873 175.449 176.600 -0.463 0.000 1.027 107 K CA -0.547 55.182 56.287 -0.930 0.000 0.909 107 K CB 0.991 32.794 32.500 -1.162 0.000 1.062 107 K HN 0.535 nan 8.250 nan 0.000 0.465 108 L N 4.537 125.505 121.223 -0.424 0.000 2.349 108 L HA 0.162 4.513 4.340 0.018 0.000 0.275 108 L C 1.438 178.187 176.870 -0.203 0.000 1.115 108 L CA -0.215 54.489 54.840 -0.226 0.000 0.820 108 L CB 1.020 42.986 42.059 -0.155 0.000 1.135 108 L HN 0.762 nan 8.230 nan 0.000 0.445 109 K N 1.145 121.467 120.400 -0.130 0.000 2.152 109 K HA -0.104 4.227 4.320 0.018 0.000 0.206 109 K C 0.376 176.926 176.600 -0.084 0.000 1.048 109 K CA 1.073 57.301 56.287 -0.099 0.000 0.933 109 K CB 0.242 32.704 32.500 -0.064 0.000 0.721 109 K HN 0.772 nan 8.250 nan 0.000 0.447 110 S N -1.378 114.277 115.700 -0.075 0.000 2.564 110 S HA 0.662 5.142 4.470 0.018 0.000 0.274 110 S C -0.829 173.737 174.600 -0.056 0.000 1.124 110 S CA -1.051 57.116 58.200 -0.056 0.000 0.869 110 S CB 1.922 65.101 63.200 -0.035 0.000 1.105 110 S HN 0.155 nan 8.310 nan 0.000 0.472 111 A N 1.548 124.342 122.820 -0.043 0.000 2.511 111 A HA 0.629 4.959 4.320 0.018 0.000 0.242 111 A C 0.857 178.433 177.584 -0.014 0.000 1.069 111 A CA 0.002 52.022 52.037 -0.029 0.000 0.763 111 A CB -0.705 18.288 19.000 -0.011 0.000 1.001 111 A HN 1.731 nan 8.150 nan 0.000 0.498 112 A N 2.626 125.443 122.820 -0.005 0.000 2.498 112 A HA 0.427 4.758 4.320 0.018 0.000 0.239 112 A C 0.886 178.476 177.584 0.010 0.000 1.068 112 A CA 0.534 52.576 52.037 0.008 0.000 0.766 112 A CB -0.017 18.997 19.000 0.024 0.000 1.003 112 A HN 1.353 nan 8.150 nan 0.000 0.497 113 S N 2.364 118.068 115.700 0.005 0.000 2.422 113 S HA 0.390 4.871 4.470 0.018 0.000 0.283 113 S C -0.060 174.548 174.600 0.014 0.000 1.163 113 S CA -0.519 57.685 58.200 0.006 0.000 1.054 113 S CB -0.753 62.446 63.200 -0.003 0.000 0.967 113 S HN 0.490 nan 8.310 nan 0.000 0.499 114 L N 5.862 127.098 121.223 0.022 0.000 2.360 114 L HA 0.363 4.714 4.340 0.018 0.000 0.276 114 L C 0.364 177.249 176.870 0.025 0.000 1.121 114 L CA -0.405 54.453 54.840 0.030 0.000 0.845 114 L CB 0.148 42.229 42.059 0.037 0.000 1.143 114 L HN 0.799 nan 8.230 nan 0.000 0.452 115 N N -0.405 118.311 118.700 0.027 0.000 3.344 115 N HA 0.119 4.870 4.740 0.018 0.000 0.296 115 N C 0.293 175.819 175.510 0.028 0.000 1.571 115 N CA -0.280 52.783 53.050 0.022 0.000 0.844 115 N CB 0.722 39.217 38.487 0.013 0.000 1.718 115 N HN 0.223 nan 8.380 nan 0.000 0.589 116 S N -0.777 114.937 115.700 0.023 0.000 2.400 116 S HA -0.095 4.386 4.470 0.018 0.000 0.232 116 S C 1.069 175.686 174.600 0.028 0.000 1.025 116 S CA 1.146 59.361 58.200 0.026 0.000 0.993 116 S CB -0.314 62.898 63.200 0.020 0.000 0.808 116 S HN 0.535 nan 8.310 nan 0.000 0.478 117 R N -0.443 120.071 120.500 0.024 0.000 2.362 117 R HA 0.335 4.685 4.340 0.018 0.000 0.227 117 R C -0.778 175.539 176.300 0.030 0.000 0.905 117 R CA 0.075 56.188 56.100 0.022 0.000 1.067 117 R CB 1.039 31.349 30.300 0.017 0.000 1.078 117 R HN 0.252 nan 8.270 nan 0.000 0.516 118 V N 0.990 120.927 119.914 0.039 0.000 2.501 118 V HA 0.562 4.693 4.120 0.018 0.000 0.277 118 V C -0.876 175.258 176.094 0.067 0.000 1.004 118 V CA -0.798 61.533 62.300 0.052 0.000 0.862 118 V CB 1.316 33.164 31.823 0.043 0.000 1.035 118 V HN 0.155 nan 8.190 nan 0.000 0.448 119 A N 3.034 125.911 122.820 0.095 0.000 2.498 119 A HA 0.951 5.281 4.320 0.018 0.000 0.298 119 A C -0.005 177.673 177.584 0.157 0.000 1.075 119 A CA -0.404 51.700 52.037 0.113 0.000 0.714 119 A CB 2.013 21.085 19.000 0.120 0.000 1.299 119 A HN 0.923 nan 8.150 nan 0.000 0.407 120 S N 0.499 116.273 115.700 0.123 0.000 2.610 120 S HA 0.660 5.140 4.470 0.018 0.000 0.273 120 S C -0.248 174.398 174.600 0.077 0.000 1.274 120 S CA -0.351 57.917 58.200 0.113 0.000 1.023 120 S CB 0.987 64.234 63.200 0.080 0.000 0.962 120 S HN 1.069 nan 8.310 nan 0.000 0.523 121 I N 1.633 122.205 120.570 0.003 0.000 2.412 121 I HA 0.433 4.614 4.170 0.018 0.000 0.296 121 I C 0.021 176.081 176.117 -0.096 0.000 0.987 121 I CA -0.110 61.092 61.300 -0.163 0.000 1.180 121 I CB 1.703 39.397 38.000 -0.510 0.000 1.340 121 I HN 0.796 nan 8.210 nan 0.000 0.455 122 S N 6.688 122.334 115.700 -0.090 0.000 2.572 122 S HA 0.421 4.902 4.470 0.018 0.000 0.279 122 S C -0.091 174.477 174.600 -0.052 0.000 1.341 122 S CA -0.467 57.701 58.200 -0.053 0.000 1.043 122 S CB 0.289 63.463 63.200 -0.043 0.000 0.887 122 S HN 0.461 nan 8.310 nan 0.000 0.516 123 L N 3.769 124.977 121.223 -0.026 0.000 2.395 123 L HA 0.362 4.713 4.340 0.018 0.000 0.269 123 L C -2.024 174.840 176.870 -0.010 0.000 1.133 123 L CA -2.171 52.664 54.840 -0.009 0.000 0.812 123 L CB 0.167 42.229 42.059 0.005 0.000 1.125 123 L HN 0.362 nan 8.230 nan 0.000 0.452 124 P HA 0.076 nan 4.420 nan 0.000 0.269 124 P C -0.429 176.867 177.300 -0.005 0.000 1.215 124 P CA -0.284 62.811 63.100 -0.009 0.000 0.780 124 P CB 0.476 32.175 31.700 -0.002 0.000 0.898 128 c N 2.607 121.177 118.600 -0.049 0.000 2.649 128 c HA 0.773 5.353 4.570 0.018 0.000 0.377 128 c C 1.352 175.379 174.090 -0.104 0.000 1.321 128 c CA -0.001 56.282 56.329 -0.077 0.000 2.368 128 c CB -0.242 42.221 42.510 -0.078 0.000 2.597 128 c HN 0.964 nan 8.230 nan 0.000 0.678 129 A N 1.856 124.578 122.820 -0.164 0.000 2.304 129 A HA 0.598 4.929 4.320 0.018 0.000 0.301 129 A C 0.342 177.820 177.584 -0.176 0.000 1.132 129 A CA -0.130 51.803 52.037 -0.173 0.000 0.819 129 A CB 0.303 19.169 19.000 -0.224 0.000 1.094 129 A HN 0.896 nan 8.150 nan 0.000 0.492 133 G N 0.659 109.421 108.800 -0.063 0.000 2.234 133 G HA2 -0.096 3.875 3.960 0.018 0.000 0.235 133 G HA3 -0.096 3.875 3.960 0.018 0.000 0.235 133 G C 0.543 175.408 174.900 -0.059 0.000 0.997 133 G CA 0.603 45.670 45.100 -0.055 0.000 0.623 133 G HN 1.721 nan 8.290 nan 0.000 0.514 134 T N 3.163 117.673 114.554 -0.074 0.000 2.916 134 T HA 0.433 4.794 4.350 0.018 0.000 0.303 134 T C 0.306 174.967 174.700 -0.066 0.000 1.025 134 T CA 0.221 62.279 62.100 -0.071 0.000 1.142 134 T CB 1.187 69.999 68.868 -0.093 0.000 0.947 134 T HN 0.297 nan 8.240 nan 0.000 0.544 135 Q N 1.487 121.261 119.800 -0.043 0.000 2.261 135 Q HA 0.420 4.770 4.340 0.018 0.000 0.252 135 Q C -0.546 175.441 176.000 -0.022 0.000 0.915 135 Q CA -0.207 55.581 55.803 -0.025 0.000 0.915 135 Q CB 1.315 30.054 28.738 0.002 0.000 1.204 135 Q HN 0.720 nan 8.270 nan 0.000 0.421 136 c N 1.742 120.333 118.600 -0.015 0.000 2.971 136 c HA 0.615 5.196 4.570 0.018 0.000 0.310 136 c C -0.583 173.518 174.090 0.019 0.000 1.285 136 c CA -0.877 55.445 56.329 -0.012 0.000 1.593 136 c CB 1.523 44.008 42.510 -0.042 0.000 2.076 136 c HN 0.757 nan 8.230 nan 0.000 0.472 137 L N 2.364 123.606 121.223 0.031 0.000 2.296 137 L HA 0.736 5.087 4.340 0.018 0.000 0.286 137 L C -0.796 176.090 176.870 0.027 0.000 1.023 137 L CA -0.020 54.850 54.840 0.050 0.000 0.812 137 L CB 0.458 42.569 42.059 0.087 0.000 1.223 137 L HN 0.578 nan 8.230 nan 0.000 0.421 138 I N 4.072 124.640 120.570 -0.003 0.000 2.474 138 I HA 0.669 4.849 4.170 0.018 0.000 0.294 138 I C -0.355 175.728 176.117 -0.056 0.000 1.005 138 I CA -0.394 60.896 61.300 -0.017 0.000 1.113 138 I CB 2.008 39.995 38.000 -0.022 0.000 1.289 138 I HN 0.721 nan 8.210 nan 0.000 0.436 139 S N 3.028 118.688 115.700 -0.066 0.000 2.556 139 S HA 1.000 5.481 4.470 0.018 0.000 0.271 139 S C -0.557 173.930 174.600 -0.189 0.000 1.135 139 S CA -0.699 57.389 58.200 -0.187 0.000 0.858 139 S CB 2.426 65.478 63.200 -0.247 0.000 1.114 139 S HN 1.176 nan 8.310 nan 0.000 0.468 140 G N -0.155 108.444 108.800 -0.336 0.000 2.313 140 G HA2 0.386 4.357 3.960 0.018 0.000 0.296 140 G HA3 0.386 4.357 3.960 0.018 0.000 0.296 140 G C -1.513 173.169 174.900 -0.364 0.000 1.356 140 G CA -0.784 44.135 45.100 -0.302 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.552 141 W N 1.260 122.521 121.300 -0.065 0.000 3.067 141 W HA 0.416 5.087 4.660 0.019 0.000 0.417 141 W C 0.992 177.537 176.519 0.044 0.000 1.029 141 W CA -0.097 57.168 57.345 -0.134 0.000 1.992 141 W CB 0.848 30.024 29.460 -0.474 0.000 1.122 141 W HN 0.796 nan 8.180 nan 0.000 0.681 142 G N 1.072 110.031 108.800 0.265 0.000 2.588 142 G HA2 -0.027 3.944 3.960 0.018 0.000 0.281 142 G HA3 -0.027 3.944 3.960 0.018 0.000 0.281 142 G C -0.018 174.895 174.900 0.021 0.000 1.236 142 G CA -0.458 44.821 45.100 0.298 0.000 0.969 142 G HN -0.061 nan 8.290 nan 0.000 0.504 143 N N -0.728 117.817 118.700 -0.259 0.000 2.356 143 N HA -0.009 4.742 4.740 0.018 0.000 0.252 143 N C 1.473 176.839 175.510 -0.240 0.000 1.241 143 N CA 0.778 53.472 53.050 -0.594 0.000 0.861 143 N CB 0.930 39.106 38.487 -0.518 0.000 1.075 143 N HN 0.465 nan 8.380 nan 0.000 0.461 144 T N -0.531 113.892 114.554 -0.217 0.000 3.069 144 T HA 0.221 4.581 4.350 0.018 0.000 0.252 144 T C 0.363 175.011 174.700 -0.085 0.000 1.053 144 T CA 0.095 62.129 62.100 -0.110 0.000 0.964 144 T CB 0.072 68.894 68.868 -0.077 0.000 1.005 144 T HN 0.315 nan 8.240 nan 0.000 0.532 145 K N 1.520 121.856 120.400 -0.106 0.000 2.164 145 K HA 0.448 4.778 4.320 0.018 0.000 0.258 145 K C 0.834 177.408 176.600 -0.043 0.000 0.951 145 K CA -0.221 56.028 56.287 -0.063 0.000 0.844 145 K CB 1.793 34.257 32.500 -0.060 0.000 1.099 145 K HN 0.177 nan 8.250 nan 0.000 0.435 146 S N -0.011 115.677 115.700 -0.021 0.000 2.446 146 S HA -0.036 4.445 4.470 0.018 0.000 0.225 146 S C 0.928 175.528 174.600 -0.000 0.000 1.016 146 S CA 0.088 58.284 58.200 -0.005 0.000 0.943 146 S CB 0.247 63.448 63.200 0.003 0.000 0.786 146 S HN 0.376 nan 8.310 nan 0.000 0.508 147 S N 0.382 116.080 115.700 -0.003 0.000 2.552 147 S HA 0.632 5.113 4.470 0.018 0.000 0.314 147 S C 0.272 174.871 174.600 -0.002 0.000 1.099 147 S CA 0.177 58.379 58.200 0.002 0.000 1.070 147 S CB 0.476 63.679 63.200 0.004 0.000 0.998 147 S HN 1.282 nan 8.310 nan 0.000 0.474 148 G N 3.321 112.124 108.800 0.005 0.000 2.681 148 G HA2 -0.112 3.858 3.960 0.018 0.000 0.220 148 G HA3 -0.112 3.858 3.960 0.018 0.000 0.220 148 G C -0.550 174.344 174.900 -0.010 0.000 1.353 148 G CA -0.249 44.855 45.100 0.005 0.000 0.872 148 G HN 1.035 nan 8.290 nan 0.000 0.557 149 T N -0.089 114.461 114.554 -0.007 0.000 3.032 149 T HA 0.683 5.043 4.350 0.018 0.000 0.312 149 T C -0.721 173.957 174.700 -0.036 0.000 1.078 149 T CA 0.442 62.521 62.100 -0.034 0.000 1.028 149 T CB 1.683 70.596 68.868 0.075 0.000 1.091 149 T HN 1.562 nan 8.240 nan 0.000 0.457 150 S N 2.355 117.962 115.700 -0.155 0.000 2.603 150 S HA 0.612 5.093 4.470 0.018 0.000 0.274 150 S C -1.958 172.519 174.600 -0.206 0.000 1.168 150 S CA -0.585 57.573 58.200 -0.070 0.000 0.963 150 S CB 0.581 63.762 63.200 -0.032 0.000 1.078 150 S HN 0.556 nan 8.310 nan 0.000 0.477 151 Y N 4.572 124.902 120.300 0.050 0.000 2.331 151 Y HA 0.515 5.074 4.550 0.016 0.000 0.338 151 Y C -1.695 174.243 175.900 0.064 0.000 0.992 151 Y CA -1.529 56.611 58.100 0.066 0.000 1.121 151 Y CB 1.301 39.807 38.460 0.076 0.000 1.184 151 Y HN 0.505 nan 8.280 nan 0.000 0.469 152 P HA 0.183 nan 4.420 nan 0.000 0.278 152 P C -0.501 176.919 177.300 0.199 0.000 1.258 152 P CA -0.270 62.917 63.100 0.146 0.000 0.811 152 P CB 1.760 33.518 31.700 0.097 0.000 1.063 153 D N -0.810 119.687 120.400 0.161 0.000 2.388 153 D HA 0.049 4.699 4.640 0.018 0.000 0.208 153 D C 0.694 177.168 176.300 0.291 0.000 1.035 153 D CA 0.531 54.635 54.000 0.172 0.000 0.875 153 D CB 0.493 41.348 40.800 0.092 0.000 0.984 153 D HN 0.238 nan 8.370 nan 0.000 0.508 154 V N -0.151 119.910 119.914 0.245 0.000 2.863 154 V HA 0.400 4.530 4.120 0.018 0.000 0.307 154 V C 0.182 176.317 176.094 0.067 0.000 1.061 154 V CA -1.159 61.285 62.300 0.241 0.000 1.024 154 V CB 1.634 33.518 31.823 0.102 0.000 1.049 154 V HN -0.151 nan 8.190 nan 0.000 0.471 155 L N 3.388 124.514 121.223 -0.162 0.000 2.416 155 L HA 0.404 4.755 4.340 0.018 0.000 0.272 155 L C 0.244 176.848 176.870 -0.444 0.000 1.161 155 L CA 0.621 55.026 54.840 -0.725 0.000 0.845 155 L CB 0.025 41.618 42.059 -0.776 0.000 1.119 155 L HN 0.756 nan 8.230 nan 0.000 0.464 156 K N 3.989 124.103 120.400 -0.476 0.000 2.203 156 K HA 0.523 4.854 4.320 0.018 0.000 0.251 156 K C -1.110 175.225 176.600 -0.441 0.000 0.944 156 K CA -0.449 55.613 56.287 -0.375 0.000 0.829 156 K CB 1.710 34.060 32.500 -0.251 0.000 1.125 156 K HN 0.581 nan 8.250 nan 0.000 0.430 157 c N 1.832 120.070 118.600 -0.604 0.000 2.707 157 c HA 0.677 5.258 4.570 0.018 0.000 0.313 157 c C -0.952 172.775 174.090 -0.605 0.000 1.209 157 c CA -0.806 55.114 56.329 -0.682 0.000 1.635 157 c CB 1.242 43.169 42.510 -0.971 0.000 2.206 157 c HN 0.742 nan 8.230 nan 0.000 0.485 158 L N 2.803 123.889 121.223 -0.228 0.000 2.505 158 L HA 0.505 4.856 4.340 0.018 0.000 0.266 158 L C -0.591 176.352 176.870 0.121 0.000 0.954 158 L CA -0.227 54.624 54.840 0.018 0.000 0.852 158 L CB 1.138 43.220 42.059 0.039 0.000 1.282 158 L HN 0.692 nan 8.230 nan 0.000 0.403 159 K N 4.020 124.559 120.400 0.231 0.000 2.258 159 K HA 0.848 5.178 4.320 0.018 0.000 0.284 159 K C -1.163 175.582 176.600 0.243 0.000 1.051 159 K CA -0.038 56.367 56.287 0.196 0.000 0.923 159 K CB 0.979 33.594 32.500 0.192 0.000 1.046 159 K HN 0.801 nan 8.250 nan 0.000 0.474 160 A N 5.412 128.309 122.820 0.129 0.000 2.547 160 A HA 0.562 4.893 4.320 0.018 0.000 0.297 160 A C -2.894 174.631 177.584 -0.098 0.000 1.056 160 A CA -1.419 50.634 52.037 0.026 0.000 0.688 160 A CB 1.715 20.740 19.000 0.042 0.000 1.282 160 A HN 0.582 nan 8.150 nan 0.000 0.400 161 P HA 0.503 nan 4.420 nan 0.000 0.284 161 P C -0.484 176.746 177.300 -0.117 0.000 1.258 161 P CA -0.344 62.664 63.100 -0.153 0.000 0.824 161 P CB 0.846 32.441 31.700 -0.175 0.000 1.038 162 I N 1.892 122.419 120.570 -0.072 0.000 2.588 162 I HA 0.079 4.259 4.170 0.018 0.000 0.283 162 I C 0.850 176.957 176.117 -0.016 0.000 1.119 162 I CA -0.106 61.184 61.300 -0.016 0.000 1.419 162 I CB 0.018 37.942 38.000 -0.127 0.000 1.394 162 I HN 0.119 nan 8.210 nan 0.000 0.562 163 L N 5.023 126.272 121.223 0.044 0.000 2.375 163 L HA 0.348 4.699 4.340 0.018 0.000 0.268 163 L C 0.580 177.473 176.870 0.038 0.000 1.058 163 L CA -0.690 54.164 54.840 0.022 0.000 0.803 163 L CB 1.490 43.569 42.059 0.033 0.000 1.212 163 L HN 0.666 nan 8.230 nan 0.000 0.451 164 S N -1.033 114.679 115.700 0.020 0.000 2.579 164 S HA 0.018 4.499 4.470 0.018 0.000 0.275 164 S C 0.423 175.052 174.600 0.048 0.000 1.345 164 S CA -0.697 57.517 58.200 0.024 0.000 1.031 164 S CB 0.994 64.201 63.200 0.013 0.000 0.892 164 S HN 0.568 nan 8.310 nan 0.000 0.529 165 D N 1.466 121.895 120.400 0.049 0.000 2.218 165 D HA -0.084 4.567 4.640 0.018 0.000 0.204 165 D C 2.230 178.566 176.300 0.061 0.000 0.976 165 D CA 1.617 55.658 54.000 0.069 0.000 0.853 165 D CB -0.443 40.395 40.800 0.064 0.000 0.939 165 D HN 0.733 nan 8.370 nan 0.000 0.481 166 S N -0.604 115.121 115.700 0.042 0.000 2.368 166 S HA -0.090 4.390 4.470 0.018 0.000 0.224 166 S C 2.152 176.773 174.600 0.034 0.000 1.029 166 S CA 1.023 59.244 58.200 0.035 0.000 0.988 166 S CB -0.284 62.930 63.200 0.023 0.000 0.838 166 S HN 0.023 nan 8.310 nan 0.000 0.462 167 S N 0.793 116.511 115.700 0.030 0.000 2.368 167 S HA -0.093 4.388 4.470 0.018 0.000 0.224 167 S C 2.173 176.792 174.600 0.031 0.000 1.029 167 S CA 0.919 59.132 58.200 0.020 0.000 0.988 167 S CB -0.922 62.287 63.200 0.015 0.000 0.838 167 S HN 0.744 nan 8.310 nan 0.000 0.462 168 c N 2.225 120.864 118.600 0.065 0.000 2.413 168 c HA -0.073 4.507 4.570 0.018 0.000 0.277 168 c C 2.514 176.689 174.090 0.143 0.000 1.228 168 c CA 1.112 57.509 56.329 0.112 0.000 1.731 168 c CB -1.067 41.514 42.510 0.119 0.000 2.042 168 c HN 0.536 nan 8.230 nan 0.000 0.468 169 K N 0.385 120.853 120.400 0.113 0.000 2.148 169 K HA -0.066 4.264 4.320 0.018 0.000 0.204 169 K C 2.202 178.852 176.600 0.084 0.000 1.050 169 K CA 1.592 57.951 56.287 0.121 0.000 0.942 169 K CB -0.184 32.371 32.500 0.093 0.000 0.724 169 K HN 0.442 nan 8.250 nan 0.000 0.446 170 S N 0.899 116.623 115.700 0.041 0.000 2.402 170 S HA -0.118 4.363 4.470 0.018 0.000 0.229 170 S C 2.031 176.605 174.600 -0.044 0.000 1.021 170 S CA 1.148 59.351 58.200 0.006 0.000 0.974 170 S CB -0.097 63.100 63.200 -0.005 0.000 0.800 170 S HN 0.420 nan 8.310 nan 0.000 0.484 171 A N -0.064 122.695 122.820 -0.102 0.000 2.014 171 A HA 0.086 4.417 4.320 0.018 0.000 0.218 171 A C 0.347 177.635 177.584 -0.492 0.000 1.163 171 A CA 0.842 52.671 52.037 -0.346 0.000 0.652 171 A CB -0.211 18.484 19.000 -0.509 0.000 0.808 171 A HN 0.526 nan 8.150 nan 0.000 0.449 172 Y N -0.426 119.916 120.300 0.071 0.000 2.490 172 Y HA 0.308 4.869 4.550 0.017 0.000 0.346 172 Y C -2.713 173.258 175.900 0.117 0.000 1.023 172 Y CA -3.439 54.740 58.100 0.132 0.000 1.142 172 Y CB 0.286 38.882 38.460 0.226 0.000 1.126 172 Y HN 0.079 nan 8.280 nan 0.000 0.647 173 P HA 0.058 nan 4.420 nan 0.000 0.261 173 P C 1.148 178.519 177.300 0.118 0.000 1.183 173 P CA 1.671 64.842 63.100 0.118 0.000 0.761 173 P CB 0.819 32.561 31.700 0.070 0.000 0.785 174 G N 3.323 112.184 108.800 0.101 0.000 2.212 174 G HA2 -0.333 3.638 3.960 0.018 0.000 0.266 174 G HA3 -0.333 3.638 3.960 0.018 0.000 0.266 174 G C 0.817 175.765 174.900 0.080 0.000 0.978 174 G CA 0.211 45.355 45.100 0.073 0.000 0.632 174 G HN 0.578 nan 8.290 nan 0.000 0.537 175 Q N -0.687 119.195 119.800 0.137 0.000 2.319 175 Q HA 0.329 4.680 4.340 0.018 0.000 0.209 175 Q C 0.575 176.705 176.000 0.217 0.000 0.884 175 Q CA 0.039 55.918 55.803 0.128 0.000 0.938 175 Q CB 0.840 29.672 28.738 0.156 0.000 1.098 175 Q HN 0.496 nan 8.270 nan 0.000 0.517 176 I N 2.201 122.908 120.570 0.229 0.000 2.331 176 I HA 0.163 4.344 4.170 0.018 0.000 0.292 176 I C 0.794 177.000 176.117 0.148 0.000 0.998 176 I CA 0.002 61.436 61.300 0.224 0.000 1.267 176 I CB 1.112 39.231 38.000 0.198 0.000 1.386 176 I HN 0.018 nan 8.210 nan 0.000 0.476 177 T N 1.018 115.657 114.554 0.142 0.000 2.938 177 T HA 0.291 4.652 4.350 0.018 0.000 0.285 177 T C 1.181 175.941 174.700 0.100 0.000 1.028 177 T CA -0.197 61.963 62.100 0.100 0.000 1.005 177 T CB 1.318 70.235 68.868 0.082 0.000 1.157 177 T HN 0.554 nan 8.240 nan 0.000 0.550 178 S N 0.347 116.090 115.700 0.071 0.000 2.500 178 S HA -0.092 4.388 4.470 0.018 0.000 0.239 178 S C 1.063 175.708 174.600 0.075 0.000 0.989 178 S CA 0.449 58.685 58.200 0.060 0.000 0.951 178 S CB -0.682 62.532 63.200 0.024 0.000 0.759 178 S HN 0.707 nan 8.310 nan 0.000 0.523 179 N N 0.801 119.561 118.700 0.100 0.000 2.268 179 N HA 0.364 5.114 4.740 0.018 0.000 0.204 179 N C -0.360 175.284 175.510 0.223 0.000 1.124 179 N CA 0.264 53.410 53.050 0.160 0.000 0.838 179 N CB 0.215 38.815 38.487 0.188 0.000 0.994 179 N HN 0.527 nan 8.380 nan 0.000 0.489 180 M N 0.246 119.964 119.600 0.196 0.000 2.572 180 M HA 0.468 4.959 4.480 0.018 0.000 0.299 180 M C -1.244 175.190 176.300 0.223 0.000 1.205 180 M CA -1.039 54.357 55.300 0.160 0.000 0.876 180 M CB 2.584 35.265 32.600 0.134 0.000 1.728 180 M HN -0.040 nan 8.290 nan 0.000 0.458 181 F N -0.924 119.072 119.950 0.077 0.000 2.626 181 F HA 0.833 5.369 4.527 0.016 0.000 0.311 181 F C -1.428 174.418 175.800 0.077 0.000 1.088 181 F CA -1.183 56.856 58.000 0.065 0.000 0.949 181 F CB 0.814 39.852 39.000 0.063 0.000 1.322 181 F HN 0.482 nan 8.300 nan 0.000 0.461 182 c N 2.161 120.890 118.600 0.215 0.000 2.364 182 c HA 0.914 5.495 4.570 0.018 0.000 0.356 182 c C 0.120 174.395 174.090 0.308 0.000 1.201 182 c CA -0.042 56.373 56.329 0.144 0.000 2.227 182 c CB 0.607 43.178 42.510 0.101 0.000 2.387 182 c HN 1.038 nan 8.230 nan 0.000 0.546 183 A N 2.201 125.187 122.820 0.277 0.000 2.530 183 A HA 0.614 4.945 4.320 0.018 0.000 0.279 183 A C -1.439 176.207 177.584 0.103 0.000 1.109 183 A CA -0.359 51.772 52.037 0.156 0.000 0.763 183 A CB 0.224 19.251 19.000 0.044 0.000 1.257 183 A HN 0.797 nan 8.150 nan 0.000 0.424 184 Y N 2.948 123.280 120.300 0.054 0.000 2.383 184 Y HA 0.296 4.855 4.550 0.016 0.000 0.344 184 Y C 1.314 177.230 175.900 0.028 0.000 0.986 184 Y CA -0.409 57.713 58.100 0.037 0.000 1.175 184 Y CB 1.113 39.592 38.460 0.032 0.000 1.152 184 Y HN 0.652 nan 8.280 nan 0.000 0.511 185 L N 1.997 123.290 121.223 0.116 0.000 2.275 185 L HA -0.182 4.169 4.340 0.018 0.000 0.215 185 L C 1.611 178.525 176.870 0.074 0.000 1.119 185 L CA 1.151 56.033 54.840 0.069 0.000 0.790 185 L CB -0.228 41.850 42.059 0.032 0.000 0.919 185 L HN 0.700 nan 8.230 nan 0.000 0.443 186 E N 0.390 120.651 120.200 0.101 0.000 2.427 186 E HA 0.165 4.526 4.350 0.018 0.000 0.196 186 E C 0.851 177.484 176.600 0.055 0.000 1.028 186 E CA 0.554 56.992 56.400 0.064 0.000 0.864 186 E CB -0.144 29.589 29.700 0.056 0.000 0.813 186 E HN 0.235 nan 8.360 nan 0.000 0.514 187 G N 1.229 110.079 108.800 0.083 0.000 3.436 187 G HA2 -0.145 3.826 3.960 0.018 0.000 0.685 187 G HA3 -0.145 3.826 3.960 0.018 0.000 0.685 187 G C -0.830 174.088 174.900 0.030 0.000 1.039 187 G CA -0.505 44.631 45.100 0.059 0.000 0.879 187 G HN 0.269 nan 8.290 nan 0.000 0.478 188 K N 0.441 120.849 120.400 0.015 0.000 6.703 188 K HA 0.041 4.372 4.320 0.018 0.000 0.800 188 K C -0.590 176.103 176.600 0.153 0.000 2.378 188 K CA 1.258 57.570 56.287 0.042 0.000 1.724 188 K CB -0.271 32.177 32.500 -0.085 0.000 2.267 188 K HN 1.107 nan 8.250 nan 0.000 0.261 189 D N 0.142 120.613 120.400 0.117 0.000 2.755 189 D HA 0.304 4.955 4.640 0.018 0.000 0.277 189 D C -0.897 175.466 176.300 0.106 0.000 1.261 189 D CA 0.192 54.273 54.000 0.136 0.000 0.759 189 D CB 1.354 42.217 40.800 0.106 0.000 1.279 189 D HN 0.325 nan 8.370 nan 0.000 0.420 190 S N -0.297 115.484 115.700 0.135 0.000 2.661 190 S HA 0.778 5.259 4.470 0.018 0.000 0.265 190 S C 0.118 174.759 174.600 0.068 0.000 1.225 190 S CA -0.387 57.879 58.200 0.109 0.000 0.986 190 S CB 1.417 64.722 63.200 0.177 0.000 1.008 190 S HN 0.747 nan 8.310 nan 0.000 0.565 191 c N -0.728 117.915 118.600 0.072 0.000 3.293 191 c HA 0.513 5.093 4.570 0.018 0.000 0.362 191 c C -1.321 172.839 174.090 0.116 0.000 1.539 191 c CA -0.482 55.886 56.329 0.066 0.000 1.201 191 c CB 0.690 43.217 42.510 0.027 0.000 1.770 191 c HN 1.031 nan 8.230 nan 0.000 0.440 192 Q N 0.586 120.466 119.800 0.133 0.000 2.304 192 Q HA 0.407 4.757 4.340 0.018 0.000 0.301 192 Q C 1.068 177.264 176.000 0.327 0.000 1.063 192 Q CA 2.410 58.342 55.803 0.214 0.000 0.947 192 Q CB 0.260 29.131 28.738 0.223 0.000 1.201 192 Q HN 1.589 nan 8.270 nan 0.000 0.389 193 G N 2.438 111.446 108.800 0.347 0.000 2.258 193 G HA2 -0.252 3.719 3.960 0.018 0.000 0.233 193 G HA3 -0.252 3.719 3.960 0.018 0.000 0.233 193 G C 0.519 175.680 174.900 0.436 0.000 1.006 193 G CA 0.219 45.591 45.100 0.455 0.000 0.620 193 G HN 0.662 nan 8.290 nan 0.000 0.511 194 D N 1.115 121.694 120.400 0.299 0.000 2.333 194 D HA 0.184 4.834 4.640 0.018 0.000 0.208 194 D C 1.330 177.753 176.300 0.205 0.000 0.984 194 D CA 0.743 54.885 54.000 0.237 0.000 0.873 194 D CB 0.029 40.926 40.800 0.162 0.000 0.935 194 D HN 0.361 nan 8.370 nan 0.000 0.521 195 S N -0.150 115.680 115.700 0.216 0.000 2.817 195 S HA 0.168 4.649 4.470 0.018 0.000 0.333 195 S C 1.589 176.226 174.600 0.062 0.000 1.227 195 S CA 0.995 59.316 58.200 0.202 0.000 1.027 195 S CB 0.449 63.854 63.200 0.341 0.000 0.732 195 S HN 0.527 nan 8.310 nan 0.000 0.499 196 G N 2.373 111.185 108.800 0.020 0.000 2.225 196 G HA2 -0.196 3.774 3.960 0.018 0.000 0.254 196 G HA3 -0.196 3.774 3.960 0.018 0.000 0.254 196 G C 0.422 175.360 174.900 0.063 0.000 0.988 196 G CA 0.051 45.138 45.100 -0.020 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.527 197 G N 0.748 109.614 108.800 0.111 0.000 2.599 197 G HA2 0.618 4.589 3.960 0.018 0.000 0.264 197 G HA3 0.618 4.589 3.960 0.018 0.000 0.264 197 G C -1.921 173.066 174.900 0.145 0.000 1.200 197 G CA -0.324 44.856 45.100 0.133 0.000 0.896 197 G HN 0.338 nan 8.290 nan 0.000 0.536 198 P HA 0.310 nan 4.420 nan 0.000 0.282 198 P C -0.809 176.560 177.300 0.115 0.000 1.249 198 P CA -0.372 62.827 63.100 0.165 0.000 0.806 198 P CB 1.848 33.729 31.700 0.301 0.000 0.984 199 V N 3.477 123.436 119.914 0.076 0.000 2.349 199 V HA 0.222 4.352 4.120 0.018 0.000 0.284 199 V C 0.224 176.332 176.094 0.023 0.000 1.014 199 V CA -0.654 61.651 62.300 0.009 0.000 0.826 199 V CB 1.768 33.548 31.823 -0.072 0.000 1.009 199 V HN 0.273 nan 8.190 nan 0.000 0.431 200 V N 4.082 124.005 119.914 0.015 0.000 2.459 200 V HA 0.520 4.650 4.120 0.018 0.000 0.295 200 V C -0.258 175.822 176.094 -0.023 0.000 1.029 200 V CA -0.302 61.981 62.300 -0.029 0.000 0.874 200 V CB 1.765 33.552 31.823 -0.060 0.000 0.985 200 V HN 0.990 nan 8.190 nan 0.000 0.438 201 c N 2.607 121.179 118.600 -0.046 0.000 2.431 201 c HA 0.538 5.119 4.570 0.018 0.000 0.321 201 c C 0.831 174.892 174.090 -0.048 0.000 1.202 201 c CA -0.829 55.471 56.329 -0.048 0.000 1.398 201 c CB 0.600 43.063 42.510 -0.078 0.000 2.047 201 c HN 1.022 nan 8.230 nan 0.000 0.465 202 S N 1.133 116.813 115.700 -0.033 0.000 3.581 202 S HA -0.124 4.357 4.470 0.018 0.000 0.354 202 S C 1.219 175.799 174.600 -0.033 0.000 1.059 202 S CA 1.678 59.860 58.200 -0.030 0.000 1.060 202 S CB -1.563 61.616 63.200 -0.036 0.000 0.908 202 S HN 2.527 nan 8.310 nan 0.000 0.475 203 G N -0.869 107.909 108.800 -0.036 0.000 2.159 203 G HA2 -0.319 3.652 3.960 0.018 0.000 0.256 203 G HA3 -0.319 3.652 3.960 0.018 0.000 0.256 203 G C -0.002 174.848 174.900 -0.084 0.000 0.977 203 G CA 0.853 45.923 45.100 -0.050 0.000 0.652 203 G HN 0.585 nan 8.290 nan 0.000 0.531 210 Q N 2.223 122.043 119.800 0.032 0.000 2.392 210 Q HA 0.503 4.854 4.340 0.018 0.000 0.219 210 Q C 0.593 176.748 176.000 0.258 0.000 0.895 210 Q CA 0.789 56.632 55.803 0.067 0.000 0.929 210 Q CB 1.938 30.637 28.738 -0.065 0.000 1.077 210 Q HN 0.756 nan 8.270 nan 0.000 0.532 211 G N 0.194 109.166 108.800 0.287 0.000 2.694 211 G HA2 0.694 4.665 3.960 0.018 0.000 0.290 211 G HA3 0.694 4.665 3.960 0.018 0.000 0.290 211 G C -1.348 173.674 174.900 0.204 0.000 1.386 211 G CA -0.551 44.763 45.100 0.357 0.000 0.872 211 G HN 0.017 nan 8.290 nan 0.000 0.475 212 I N 0.515 121.206 120.570 0.201 0.000 2.533 212 I HA 0.248 4.429 4.170 0.018 0.000 0.290 212 I C -0.057 176.202 176.117 0.237 0.000 1.056 212 I CA -1.044 60.361 61.300 0.174 0.000 1.057 212 I CB 2.448 40.510 38.000 0.104 0.000 1.240 212 I HN 0.154 nan 8.210 nan 0.000 0.423 213 V N 5.049 125.121 119.914 0.263 0.000 2.509 213 V HA -0.035 4.095 4.120 0.018 0.000 0.297 213 V C 0.839 176.994 176.094 0.101 0.000 1.014 213 V CA 0.848 63.272 62.300 0.207 0.000 1.127 213 V CB 0.694 32.645 31.823 0.214 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.103 120.767 115.700 -0.061 0.000 3.249 214 S HA 0.345 4.826 4.470 0.018 0.000 0.237 214 S C 0.070 174.765 174.600 0.157 0.000 1.007 214 S CA 0.115 58.409 58.200 0.158 0.000 0.811 214 S CB 0.521 63.804 63.200 0.139 0.000 0.832 214 S HN 0.888 nan 8.310 nan 0.000 0.573 215 W N -0.093 121.038 121.300 -0.282 0.000 2.871 215 W HA 0.613 5.284 4.660 0.019 0.000 0.416 215 W C -0.294 176.032 176.519 -0.321 0.000 1.108 215 W CA -0.348 56.833 57.345 -0.274 0.000 1.179 215 W CB 0.227 29.529 29.460 -0.263 0.000 1.479 215 W HN 0.676 nan 8.180 nan 0.000 0.598 216 G N 0.242 109.056 108.800 0.023 0.000 2.327 216 G HA2 0.401 4.371 3.960 0.018 0.000 0.291 216 G HA3 0.401 4.371 3.960 0.018 0.000 0.291 216 G C -1.956 173.056 174.900 0.188 0.000 1.290 216 G CA 0.025 45.037 45.100 -0.146 0.000 0.857 216 G HN 0.822 nan 8.290 nan 0.000 0.520 220 c N 0.986 119.616 118.600 0.050 0.000 3.236 220 c HA 0.770 5.351 4.570 0.018 0.000 0.208 220 c C -0.558 173.557 174.090 0.041 0.000 1.879 220 c CA -0.607 55.748 56.329 0.043 0.000 1.262 220 c CB -0.741 41.786 42.510 0.029 0.000 2.186 220 c HN 0.605 nan 8.230 nan 0.000 0.552 221 Q N 0.287 120.115 119.800 0.046 0.000 2.896 221 Q HA 0.132 4.482 4.340 0.018 0.000 0.241 221 Q C -1.112 174.907 176.000 0.031 0.000 0.999 221 Q CA -0.399 55.425 55.803 0.035 0.000 0.912 221 Q CB 0.883 29.643 28.738 0.036 0.000 2.012 221 Q HN 0.561 nan 8.270 nan 0.000 0.489 222 K N 1.810 122.222 120.400 0.021 0.000 2.489 222 K HA 0.013 4.343 4.320 0.018 0.000 0.278 222 K C 0.092 176.688 176.600 -0.007 0.000 1.000 222 K CA 0.452 56.748 56.287 0.015 0.000 1.012 222 K CB 0.224 32.730 32.500 0.010 0.000 0.903 222 K HN 0.599 nan 8.250 nan 0.000 0.485 223 N N 2.297 120.988 118.700 -0.014 0.000 2.741 223 N HA -0.176 4.575 4.740 0.018 0.000 0.251 223 N C -1.342 174.091 175.510 -0.129 0.000 1.112 223 N CA 1.233 54.248 53.050 -0.058 0.000 0.750 223 N CB -0.673 37.777 38.487 -0.062 0.000 1.119 223 N HN 0.592 nan 8.380 nan 0.000 0.561 224 K N 0.078 120.433 120.400 -0.074 0.000 2.920 224 K HA 0.248 4.579 4.320 0.018 0.000 0.175 224 K C -2.466 174.182 176.600 0.080 0.000 1.099 224 K CA -1.085 55.156 56.287 -0.075 0.000 0.939 224 K CB 2.066 34.570 32.500 0.007 0.000 1.148 224 K HN 0.029 nan 8.250 nan 0.000 0.613 225 P HA 0.043 nan 4.420 nan 0.000 0.274 225 P C 0.321 177.661 177.300 0.067 0.000 1.256 225 P CA -0.222 62.939 63.100 0.103 0.000 0.795 225 P CB 0.624 32.376 31.700 0.086 0.000 1.038 226 G N -0.458 108.348 108.800 0.010 0.000 2.441 226 G HA2 0.409 4.380 3.960 0.018 0.000 0.243 226 G HA3 0.409 4.380 3.960 0.018 0.000 0.243 226 G C -0.595 173.976 174.900 -0.549 0.000 1.281 226 G CA -0.295 44.653 45.100 -0.253 0.000 0.854 226 G HN 0.325 nan 8.290 nan 0.000 0.560 227 V N 2.227 121.475 119.914 -1.111 0.000 2.495 227 V HA 0.491 4.622 4.120 0.018 0.000 0.298 227 V C -0.989 174.323 176.094 -1.302 0.000 1.031 227 V CA -0.717 60.862 62.300 -1.201 0.000 0.871 227 V CB 1.033 31.716 31.823 -1.900 0.000 0.988 227 V HN 0.656 nan 8.190 nan 0.000 0.432 228 Y N 0.652 120.533 120.300 -0.697 0.000 2.462 228 Y HA 0.496 5.057 4.550 0.019 0.000 0.346 228 Y C 0.769 176.397 175.900 -0.453 0.000 0.976 228 Y CA -0.864 56.855 58.100 -0.634 0.000 1.044 228 Y CB 1.983 39.824 38.460 -1.033 0.000 1.230 228 Y HN 0.551 nan 8.280 nan 0.000 0.455 229 T N 2.619 117.164 114.554 -0.016 0.000 2.888 229 T HA 0.050 4.411 4.350 0.018 0.000 0.301 229 T C 0.040 174.898 174.700 0.262 0.000 1.001 229 T CA -0.400 61.765 62.100 0.108 0.000 1.147 229 T CB 0.185 69.094 68.868 0.068 0.000 0.931 229 T HN 0.393 nan 8.240 nan 0.000 0.541 230 K N 3.823 124.455 120.400 0.387 0.000 2.150 230 K HA 0.237 4.568 4.320 0.018 0.000 0.261 230 K C 0.996 177.856 176.600 0.434 0.000 1.127 230 K CA -0.332 56.252 56.287 0.496 0.000 0.989 230 K CB -0.114 32.629 32.500 0.405 0.000 1.475 230 K HN 0.384 nan 8.250 nan 0.000 0.391 231 V N 3.099 123.245 119.914 0.387 0.000 2.469 231 V HA -0.343 3.787 4.120 0.018 0.000 0.251 231 V C 2.298 178.562 176.094 0.284 0.000 1.064 231 V CA 1.864 64.379 62.300 0.358 0.000 1.066 231 V CB -0.966 30.997 31.823 0.234 0.000 0.667 231 V HN 0.992 nan 8.190 nan 0.000 0.461 232 c N 0.368 119.063 118.600 0.159 0.000 2.419 232 c HA -0.092 4.489 4.570 0.018 0.000 0.281 232 c C 2.294 176.399 174.090 0.026 0.000 1.336 232 c CA 0.609 56.982 56.329 0.072 0.000 1.770 232 c CB -1.658 40.861 42.510 0.014 0.000 1.929 232 c HN 0.571 nan 8.230 nan 0.000 0.509 233 N N 0.302 118.972 118.700 -0.050 0.000 2.512 233 N HA 0.001 4.752 4.740 0.018 0.000 0.183 233 N C 0.736 175.986 175.510 -0.434 0.000 1.073 233 N CA 1.064 53.936 53.050 -0.298 0.000 0.911 233 N CB -0.423 37.742 38.487 -0.536 0.000 0.964 233 N HN 0.768 nan 8.380 nan 0.000 0.447 234 Y N -1.116 119.253 120.300 0.116 0.000 2.531 234 Y HA 0.258 4.818 4.550 0.018 0.000 0.249 234 Y C 1.796 177.849 175.900 0.255 0.000 1.168 234 Y CA -0.280 57.954 58.100 0.224 0.000 1.226 234 Y CB 0.230 38.842 38.460 0.253 0.000 1.177 234 Y HN -0.197 nan 8.280 nan 0.000 0.527 235 V N -0.873 119.181 119.914 0.232 0.000 2.343 235 V HA -0.287 3.844 4.120 0.018 0.000 0.247 235 V C 2.442 178.608 176.094 0.120 0.000 1.051 235 V CA 2.306 64.696 62.300 0.151 0.000 1.036 235 V CB -0.564 31.307 31.823 0.080 0.000 0.654 235 V HN 0.454 nan 8.190 nan 0.000 0.451 236 S N -1.326 114.449 115.700 0.126 0.000 2.368 236 S HA -0.275 4.205 4.470 0.018 0.000 0.225 236 S C 1.664 176.350 174.600 0.143 0.000 1.030 236 S CA 2.063 60.323 58.200 0.099 0.000 0.999 236 S CB -0.451 62.802 63.200 0.087 0.000 0.844 236 S HN 0.752 nan 8.310 nan 0.000 0.459 237 W N 1.767 123.107 121.300 0.066 0.000 2.381 237 W HA 0.009 4.679 4.660 0.017 0.000 0.301 237 W C 1.688 178.217 176.519 0.017 0.000 1.205 237 W CA 1.272 58.663 57.345 0.075 0.000 1.285 237 W CB -0.535 29.053 29.460 0.213 0.000 1.133 237 W HN 0.297 nan 8.180 nan 0.000 0.521 238 I N 0.992 121.527 120.570 -0.058 0.000 2.142 238 I HA -0.352 3.829 4.170 0.018 0.000 0.240 238 I C 2.488 178.350 176.117 -0.424 0.000 1.078 238 I CA 1.798 62.857 61.300 -0.401 0.000 1.343 238 I CB -0.670 37.265 38.000 -0.108 0.000 1.046 238 I HN -0.076 nan 8.210 nan 0.000 0.405 239 K N 0.472 120.736 120.400 -0.226 0.000 2.057 239 K HA -0.251 4.080 4.320 0.018 0.000 0.207 239 K C 2.154 178.608 176.600 -0.244 0.000 1.049 239 K CA 1.854 58.014 56.287 -0.212 0.000 0.931 239 K CB -0.184 32.253 32.500 -0.106 0.000 0.714 239 K HN 0.426 nan 8.250 nan 0.000 0.440 240 Q N 0.260 119.930 119.800 -0.216 0.000 2.123 240 Q HA -0.056 4.294 4.340 0.018 0.000 0.199 240 Q C 1.713 177.543 176.000 -0.284 0.000 0.966 240 Q CA 1.892 57.583 55.803 -0.186 0.000 0.845 240 Q CB -0.601 28.078 28.738 -0.097 0.000 0.907 240 Q HN -0.021 nan 8.270 nan 0.000 0.439 241 T N 2.376 116.639 114.554 -0.484 0.000 2.737 241 T HA -0.060 4.301 4.350 0.018 0.000 0.265 241 T C 1.806 176.158 174.700 -0.580 0.000 1.038 241 T CA 1.547 63.306 62.100 -0.569 0.000 1.144 241 T CB -0.430 67.860 68.868 -0.964 0.000 0.866 241 T HN 0.565 nan 8.240 nan 0.000 0.434 242 I N 0.475 120.568 120.570 -0.796 0.000 2.286 242 I HA -0.008 4.173 4.170 0.018 0.000 0.248 242 I C 2.642 178.539 176.117 -0.367 0.000 1.115 242 I CA 1.419 62.134 61.300 -0.975 0.000 1.392 242 I CB -0.696 36.562 38.000 -1.237 0.000 1.065 242 I HN 0.114 nan 8.210 nan 0.000 0.418 243 A N 0.748 123.411 122.820 -0.260 0.000 2.067 243 A HA -0.034 4.296 4.320 0.018 0.000 0.219 243 A C 2.242 179.788 177.584 -0.063 0.000 1.158 243 A CA 1.704 53.671 52.037 -0.117 0.000 0.661 243 A CB -0.519 18.420 19.000 -0.103 0.000 0.801 243 A HN 0.532 nan 8.150 nan 0.000 0.452 244 S N -0.194 115.456 115.700 -0.083 0.000 2.540 244 S HA 0.194 4.675 4.470 0.018 0.000 0.218 244 S C 0.375 174.989 174.600 0.024 0.000 0.977 244 S CA -0.512 57.671 58.200 -0.030 0.000 0.918 244 S CB -0.048 63.124 63.200 -0.047 0.000 0.806 244 S HN 0.587 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.751 4.740 0.018 0.000 0.220 245 N CA 0.000 53.180 53.050 0.216 0.000 0.885 245 N CB 0.000 38.675 38.487 0.314 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667