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 3gy5_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 0.000 176.086 176.117 -0.052 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 17 V N 4.191 124.095 119.914 -0.017 0.000 2.439 17 V HA 0.668 4.792 4.120 0.007 0.000 0.282 17 V C 1.181 177.277 176.094 0.004 0.000 1.039 17 V CA 0.561 62.854 62.300 -0.011 0.000 0.913 17 V CB 1.276 33.100 31.823 0.002 0.000 0.983 17 V HN 1.139 nan 8.190 nan 0.000 0.460 18 G N 3.551 112.348 108.800 -0.004 0.000 2.160 18 G HA2 -0.154 3.810 3.960 0.007 0.000 0.251 18 G HA3 -0.154 3.810 3.960 0.007 0.000 0.251 18 G C 0.485 175.400 174.900 0.025 0.000 1.008 18 G CA 0.277 45.376 45.100 -0.002 0.000 0.724 18 G HN 1.286 nan 8.290 nan 0.000 0.514 19 G N -0.707 108.108 108.800 0.025 0.000 2.641 19 G HA2 0.863 4.827 3.960 0.007 0.000 0.239 19 G HA3 0.863 4.827 3.960 0.007 0.000 0.239 19 G C -0.295 174.681 174.900 0.127 0.000 1.402 19 G CA -0.422 44.714 45.100 0.059 0.000 1.046 19 G HN 1.329 nan 8.290 nan 0.000 0.565 20 Y N -3.300 116.977 120.300 -0.039 0.000 2.615 20 Y HA 0.663 5.215 4.550 0.004 0.000 0.341 20 Y C -0.189 175.681 175.900 -0.050 0.000 1.089 20 Y CA -1.314 56.764 58.100 -0.038 0.000 1.049 20 Y CB 0.714 39.156 38.460 -0.031 0.000 1.296 20 Y HN 0.404 nan 8.280 nan 0.000 0.470 21 T N 1.727 116.298 114.554 0.028 0.000 2.784 21 T HA 0.047 4.401 4.350 0.007 0.000 0.291 21 T C 0.828 175.495 174.700 -0.054 0.000 0.942 21 T CA -0.184 61.883 62.100 -0.055 0.000 1.161 21 T CB 0.214 69.093 68.868 0.019 0.000 0.885 21 T HN 0.911 nan 8.240 nan 0.000 0.534 22 c N 2.796 121.260 118.600 -0.226 0.000 2.413 22 c HA 0.306 4.880 4.570 0.007 0.000 0.276 22 c C 1.711 175.801 174.090 0.000 0.000 1.248 22 c CA 0.489 56.712 56.329 -0.176 0.000 1.742 22 c CB -1.661 40.698 42.510 -0.252 0.000 2.017 22 c HN 1.254 nan 8.230 nan 0.000 0.481 23 G N -0.691 108.099 108.800 -0.017 0.000 2.906 23 G HA2 0.399 4.363 3.960 0.007 0.000 0.686 23 G HA3 0.399 4.363 3.960 0.007 0.000 0.686 23 G C -0.458 174.438 174.900 -0.007 0.000 1.170 23 G CA -0.486 44.620 45.100 0.010 0.000 0.775 23 G HN 1.067 nan 8.290 nan 0.000 0.630 24 A N 1.500 124.328 122.820 0.013 0.000 2.545 24 A HA 0.516 4.840 4.320 0.007 0.000 0.253 24 A C 1.380 178.969 177.584 0.010 0.000 1.074 24 A CA 1.292 53.343 52.037 0.023 0.000 0.760 24 A CB -0.619 18.401 19.000 0.033 0.000 1.005 24 A HN 2.193 nan 8.150 nan 0.000 0.506 25 N N 0.277 118.980 118.700 0.004 0.000 2.741 25 N HA -0.228 4.516 4.740 0.007 0.000 0.251 25 N C 0.770 176.260 175.510 -0.033 0.000 1.112 25 N CA 1.243 54.288 53.050 -0.008 0.000 0.750 25 N CB -1.651 36.843 38.487 0.012 0.000 1.119 25 N HN 0.958 nan 8.380 nan 0.000 0.561 26 T N -4.092 110.432 114.554 -0.050 0.000 3.113 26 T HA 0.190 4.544 4.350 0.007 0.000 0.256 26 T C 0.585 175.226 174.700 -0.099 0.000 1.131 26 T CA 0.473 62.546 62.100 -0.044 0.000 1.074 26 T CB 0.431 69.287 68.868 -0.019 0.000 0.944 26 T HN 0.058 nan 8.240 nan 0.000 0.516 27 V N 3.618 123.408 119.914 -0.207 0.000 2.271 27 V HA 0.302 4.426 4.120 0.007 0.000 0.259 27 V C -1.700 174.058 176.094 -0.559 0.000 1.030 27 V CA -1.637 60.385 62.300 -0.464 0.000 0.957 27 V CB 1.161 32.672 31.823 -0.520 0.000 1.186 27 V HN 0.183 nan 8.190 nan 0.000 0.471 28 P HA -0.111 nan 4.420 nan 0.000 0.230 28 P C 0.948 178.209 177.300 -0.065 0.000 1.158 28 P CA 1.048 64.077 63.100 -0.119 0.000 0.769 28 P CB 0.060 31.770 31.700 0.015 0.000 0.807 29 Y N -1.403 118.924 120.300 0.045 0.000 2.482 29 Y HA 0.389 4.942 4.550 0.006 0.000 0.270 29 Y C 1.134 177.074 175.900 0.068 0.000 1.152 29 Y CA -1.073 57.060 58.100 0.055 0.000 1.292 29 Y CB -1.248 37.239 38.460 0.046 0.000 1.070 29 Y HN -0.158 nan 8.280 nan 0.000 0.528 30 Q N 2.926 122.561 119.800 -0.275 0.000 2.286 30 Q HA 0.399 4.743 4.340 0.007 0.000 0.267 30 Q C -0.449 175.636 176.000 0.142 0.000 1.028 30 Q CA -0.471 55.292 55.803 -0.067 0.000 0.901 30 Q CB 1.106 29.682 28.738 -0.270 0.000 1.183 30 Q HN 0.355 nan 8.270 nan 0.000 0.392 31 V N 1.213 121.259 119.914 0.219 0.000 2.919 31 V HA 0.790 4.914 4.120 0.007 0.000 0.316 31 V C -0.474 175.824 176.094 0.340 0.000 1.077 31 V CA -0.797 61.647 62.300 0.239 0.000 0.977 31 V CB 1.950 33.851 31.823 0.129 0.000 1.039 31 V HN 0.733 nan 8.190 nan 0.000 0.441 32 S N 3.088 118.890 115.700 0.170 0.000 2.462 32 S HA 0.673 5.147 4.470 0.007 0.000 0.294 32 S C -0.558 173.946 174.600 -0.160 0.000 1.144 32 S CA -0.735 57.488 58.200 0.039 0.000 1.088 32 S CB 0.337 63.337 63.200 -0.333 0.000 1.009 32 S HN 0.746 nan 8.310 nan 0.000 0.484 33 L N 5.451 126.444 121.223 -0.384 0.000 2.276 33 L HA 0.509 4.853 4.340 0.007 0.000 0.286 33 L C 0.721 177.162 176.870 -0.714 0.000 1.061 33 L CA -0.606 53.871 54.840 -0.604 0.000 0.807 33 L CB 0.759 42.244 42.059 -0.957 0.000 1.177 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.573 109.100 108.800 -0.455 0.000 2.194 38 G HA2 -0.112 3.852 3.960 0.007 0.000 0.236 38 G HA3 -0.112 3.852 3.960 0.007 0.000 0.236 38 G C -0.168 174.684 174.900 -0.080 0.000 0.987 38 G CA 0.732 45.698 45.100 -0.224 0.000 0.635 38 G HN 1.995 nan 8.290 nan 0.000 0.520 39 Y N -2.879 117.401 120.300 -0.032 0.000 2.687 39 Y HA 0.651 5.205 4.550 0.006 0.000 0.338 39 Y C -0.394 175.525 175.900 0.031 0.000 1.189 39 Y CA -1.293 56.795 58.100 -0.020 0.000 1.097 39 Y CB 0.056 38.506 38.460 -0.017 0.000 1.342 39 Y HN 0.455 nan 8.280 nan 0.000 0.461 40 H N 2.364 121.466 119.070 0.053 0.000 2.886 40 H HA 0.317 4.877 4.556 0.006 0.000 0.329 40 H C -0.052 175.411 175.328 0.225 0.000 1.044 40 H CA 0.528 56.555 56.048 -0.036 0.000 1.456 40 H CB 0.561 30.243 29.762 -0.134 0.000 1.464 40 H HN 0.666 nan 8.280 nan 0.000 0.573 41 F N 0.976 120.596 119.950 -0.550 0.000 2.880 41 F HA 0.441 4.972 4.527 0.007 0.000 0.346 41 F C -0.590 175.002 175.800 -0.347 0.000 1.054 41 F CA -0.726 57.123 58.000 -0.252 0.000 1.151 41 F CB 0.005 39.014 39.000 0.015 0.000 1.066 41 F HN 0.480 nan 8.300 nan 0.000 0.566 42 c N 0.597 118.475 118.600 -1.202 0.000 3.312 42 c HA 0.737 5.311 4.570 0.007 0.000 0.332 42 c C 0.626 174.501 174.090 -0.358 0.000 1.340 42 c CA -0.602 55.388 56.329 -0.566 0.000 1.265 42 c CB 1.139 43.373 42.510 -0.460 0.000 1.563 42 c HN 0.705 nan 8.230 nan 0.000 0.471 43 G N 0.046 108.862 108.800 0.026 0.000 2.535 43 G HA2 0.784 4.748 3.960 0.007 0.000 0.303 43 G HA3 0.784 4.748 3.960 0.007 0.000 0.303 43 G C -0.202 174.729 174.900 0.051 0.000 1.237 43 G CA 0.281 45.483 45.100 0.170 0.000 0.986 43 G HN 1.436 nan 8.290 nan 0.000 0.494 44 G N -1.813 107.053 108.800 0.111 0.000 2.559 44 G HA2 0.526 4.490 3.960 0.007 0.000 0.291 44 G HA3 0.526 4.490 3.960 0.007 0.000 0.291 44 G C -1.375 173.619 174.900 0.157 0.000 1.424 44 G CA -0.331 44.827 45.100 0.097 0.000 0.786 44 G HN 0.846 nan 8.290 nan 0.000 0.485 45 S N -0.505 115.294 115.700 0.165 0.000 2.561 45 S HA 0.488 4.962 4.470 0.007 0.000 0.303 45 S C -0.739 173.975 174.600 0.190 0.000 1.110 45 S CA -0.484 57.852 58.200 0.227 0.000 1.034 45 S CB 1.671 64.988 63.200 0.195 0.000 1.010 45 S HN 0.732 nan 8.310 nan 0.000 0.482 46 L N 4.933 126.286 121.223 0.216 0.000 2.361 46 L HA 0.414 4.758 4.340 0.007 0.000 0.278 46 L C 0.581 177.544 176.870 0.155 0.000 1.113 46 L CA 0.347 55.293 54.840 0.177 0.000 0.849 46 L CB 0.114 42.274 42.059 0.169 0.000 1.155 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 0.910 121.567 120.570 0.144 0.000 4.181 47 I HA 0.443 4.617 4.170 0.007 0.000 0.331 47 I C -0.056 176.122 176.117 0.102 0.000 1.312 47 I CA -0.201 61.159 61.300 0.100 0.000 1.146 47 I CB -0.021 38.022 38.000 0.073 0.000 1.074 47 I HN 0.675 nan 8.210 nan 0.000 0.402 48 N N -0.109 118.680 118.700 0.149 0.000 3.308 48 N HA 0.106 4.850 4.740 0.007 0.000 0.276 48 N C 0.445 176.039 175.510 0.140 0.000 1.533 48 N CA -0.059 53.073 53.050 0.136 0.000 0.878 48 N CB 0.455 39.026 38.487 0.141 0.000 1.566 48 N HN -0.096 nan 8.380 nan 0.000 0.546 49 S N -1.522 114.244 115.700 0.111 0.000 2.469 49 S HA -0.131 4.343 4.470 0.007 0.000 0.238 49 S C 0.693 175.323 174.600 0.049 0.000 0.998 49 S CA 1.130 59.375 58.200 0.075 0.000 0.957 49 S CB -0.504 62.729 63.200 0.055 0.000 0.764 49 S HN 0.622 nan 8.310 nan 0.000 0.514 50 Q N -1.342 118.502 119.800 0.072 0.000 2.164 50 Q HA 0.295 4.639 4.340 0.007 0.000 0.226 50 Q C -1.154 174.663 176.000 -0.306 0.000 0.813 50 Q CA -0.200 55.533 55.803 -0.117 0.000 0.978 50 Q CB 0.653 29.291 28.738 -0.167 0.000 1.149 50 Q HN 0.620 nan 8.270 nan 0.000 0.489 51 W N 0.326 121.630 121.300 0.007 0.000 2.998 51 W HA 0.543 5.207 4.660 0.007 0.000 0.335 51 W C -0.954 175.576 176.519 0.018 0.000 1.110 51 W CA -0.634 56.712 57.345 0.001 0.000 1.230 51 W CB 1.561 31.007 29.460 -0.023 0.000 1.405 51 W HN -0.357 nan 8.180 nan 0.000 0.493 52 V N 3.588 123.671 119.914 0.282 0.000 2.604 52 V HA 0.525 4.649 4.120 0.007 0.000 0.305 52 V C -0.529 175.692 176.094 0.211 0.000 1.043 52 V CA -1.096 61.321 62.300 0.195 0.000 0.888 52 V CB 1.782 33.674 31.823 0.115 0.000 0.995 52 V HN 0.282 nan 8.190 nan 0.000 0.429 53 V N 3.611 123.625 119.914 0.166 0.000 2.427 53 V HA 0.727 4.851 4.120 0.007 0.000 0.286 53 V C 0.227 176.389 176.094 0.113 0.000 1.034 53 V CA 0.142 62.531 62.300 0.148 0.000 0.893 53 V CB 1.521 33.423 31.823 0.131 0.000 0.982 53 V HN 0.953 nan 8.190 nan 0.000 0.452 54 S N 2.597 118.352 115.700 0.091 0.000 2.903 54 S HA 0.870 5.344 4.470 0.007 0.000 0.314 54 S C -0.553 174.038 174.600 -0.014 0.000 1.177 54 S CA 0.046 58.267 58.200 0.035 0.000 0.859 54 S CB 1.729 64.937 63.200 0.012 0.000 1.265 54 S HN 1.124 nan 8.310 nan 0.000 0.584 55 A N 0.659 123.419 122.820 -0.100 0.000 2.327 55 A HA 0.723 5.048 4.320 0.007 0.000 0.283 55 A C 1.194 178.625 177.584 -0.256 0.000 1.127 55 A CA 0.175 52.098 52.037 -0.190 0.000 0.810 55 A CB 0.325 19.122 19.000 -0.338 0.000 1.066 55 A HN 1.325 nan 8.150 nan 0.000 0.492 56 A N 1.197 123.801 122.820 -0.361 0.000 1.978 56 A HA -0.177 4.147 4.320 0.007 0.000 0.220 56 A C 1.751 179.081 177.584 -0.423 0.000 1.170 56 A CA 1.813 53.508 52.037 -0.569 0.000 0.636 56 A CB -1.000 17.183 19.000 -1.362 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.448 57 H N -2.217 116.702 119.070 -0.253 0.000 2.559 57 H HA -0.008 4.551 4.556 0.006 0.000 0.273 57 H C 1.283 176.680 175.328 0.116 0.000 1.000 57 H CA 1.185 57.264 56.048 0.051 0.000 1.195 57 H CB -0.569 29.290 29.762 0.161 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 1.012 119.485 118.600 -0.211 0.000 2.626 58 c HA 0.065 4.639 4.570 0.007 0.000 0.266 58 c C 0.939 175.127 174.090 0.164 0.000 1.317 58 c CA -0.636 55.716 56.329 0.039 0.000 1.716 58 c CB -2.196 40.297 42.510 -0.027 0.000 1.819 58 c HN 0.595 nan 8.230 nan 0.000 0.578 59 Y N 4.125 124.437 120.300 0.021 0.000 2.717 59 Y HA 0.262 4.816 4.550 0.006 0.000 0.330 59 Y C 0.501 176.399 175.900 -0.003 0.000 1.217 59 Y CA 0.731 58.849 58.100 0.029 0.000 1.506 59 Y CB 0.018 38.484 38.460 0.010 0.000 1.268 59 Y HN 0.478 nan 8.280 nan 0.000 0.561 60 K N 2.846 122.532 120.400 -1.190 0.000 2.579 60 K HA 0.578 4.902 4.320 0.007 0.000 0.284 60 K C -1.248 174.768 176.600 -0.973 0.000 0.990 60 K CA -0.770 54.761 56.287 -1.260 0.000 0.880 60 K CB 0.898 32.955 32.500 -0.738 0.000 1.488 60 K HN 0.568 nan 8.250 nan 0.000 0.425 61 S N -0.645 114.707 115.700 -0.580 0.000 2.632 61 S HA 0.536 5.010 4.470 0.007 0.000 0.267 61 S C 0.959 175.438 174.600 -0.203 0.000 1.276 61 S CA 0.135 58.192 58.200 -0.238 0.000 0.998 61 S CB 0.658 63.809 63.200 -0.083 0.000 0.953 61 S HN 1.640 nan 8.310 nan 0.000 0.547 62 G N 0.455 109.185 108.800 -0.117 0.000 2.198 62 G HA2 -0.217 3.747 3.960 0.007 0.000 0.257 62 G HA3 -0.217 3.747 3.960 0.007 0.000 0.257 62 G C -0.080 174.752 174.900 -0.113 0.000 1.042 62 G CA 0.097 45.132 45.100 -0.108 0.000 0.791 62 G HN 0.811 nan 8.290 nan 0.000 0.502 63 I N 0.299 120.821 120.570 -0.080 0.000 2.556 63 I HA 0.190 4.364 4.170 0.007 0.000 0.284 63 I C 0.819 176.904 176.117 -0.053 0.000 1.114 63 I CA 0.136 61.425 61.300 -0.019 0.000 1.418 63 I CB 1.237 39.263 38.000 0.043 0.000 1.394 63 I HN 0.276 nan 8.210 nan 0.000 0.552 64 Q N 5.884 125.635 119.800 -0.082 0.000 2.307 64 Q HA 0.415 4.759 4.340 0.007 0.000 0.262 64 Q C -1.353 174.568 176.000 -0.133 0.000 0.961 64 Q CA -0.695 55.041 55.803 -0.113 0.000 0.882 64 Q CB 1.890 30.524 28.738 -0.174 0.000 1.264 64 Q HN 0.486 nan 8.270 nan 0.000 0.446 65 V N 5.075 124.938 119.914 -0.084 0.000 2.498 65 V HA 0.367 4.491 4.120 0.007 0.000 0.279 65 V C -0.032 176.039 176.094 -0.038 0.000 1.048 65 V CA -0.248 62.012 62.300 -0.068 0.000 0.967 65 V CB 1.222 33.029 31.823 -0.026 0.000 0.988 65 V HN 0.726 nan 8.190 nan 0.000 0.473 66 R N 5.092 125.556 120.500 -0.060 0.000 2.337 66 R HA 0.607 4.951 4.340 0.007 0.000 0.319 66 R C -1.184 175.176 176.300 0.100 0.000 0.954 66 R CA -0.562 55.553 56.100 0.025 0.000 0.840 66 R CB 1.275 31.453 30.300 -0.203 0.000 1.164 66 R HN 0.516 nan 8.270 nan 0.000 0.472 70 E N 0.449 120.750 120.200 0.168 0.000 2.158 70 E HA 0.362 4.716 4.350 0.007 0.000 0.271 70 E C -0.269 176.527 176.600 0.327 0.000 0.911 70 E CA -0.459 56.051 56.400 0.184 0.000 0.767 70 E CB 2.714 32.463 29.700 0.082 0.000 1.120 70 E HN 0.153 nan 8.360 nan 0.000 0.405 71 D N 1.658 122.203 120.400 0.241 0.000 2.928 71 D HA -0.059 4.585 4.640 0.007 0.000 0.265 71 D C 0.159 176.664 176.300 0.342 0.000 1.542 71 D CA 0.089 54.268 54.000 0.297 0.000 1.133 71 D CB 0.244 41.132 40.800 0.147 0.000 1.057 71 D HN 0.239 nan 8.370 nan 0.000 0.331 72 N N 1.100 119.903 118.700 0.171 0.000 2.416 72 N HA 0.025 4.769 4.740 0.007 0.000 0.265 72 N C 1.134 176.639 175.510 -0.007 0.000 1.195 72 N CA -0.006 53.111 53.050 0.112 0.000 0.943 72 N CB 0.405 38.935 38.487 0.072 0.000 1.115 72 N HN 0.418 nan 8.380 nan 0.000 0.481 73 I N 0.431 120.896 120.570 -0.176 0.000 3.176 73 I HA 0.004 4.178 4.170 0.007 0.000 0.275 73 I C 0.724 176.739 176.117 -0.170 0.000 1.298 73 I CA 0.715 61.800 61.300 -0.358 0.000 1.445 73 I CB -0.154 37.352 38.000 -0.824 0.000 1.075 73 I HN 0.372 nan 8.210 nan 0.000 0.482 74 N N 0.442 119.097 118.700 -0.076 0.000 2.254 74 N HA 0.223 4.967 4.740 0.007 0.000 0.190 74 N C -0.415 175.098 175.510 0.004 0.000 1.107 74 N CA -0.018 53.015 53.050 -0.029 0.000 0.869 74 N CB 1.395 39.877 38.487 -0.008 0.000 0.983 74 N HN 0.127 nan 8.380 nan 0.000 0.487 75 V N 1.662 121.585 119.914 0.015 0.000 2.638 75 V HA 0.254 4.378 4.120 0.007 0.000 0.306 75 V C -0.021 176.097 176.094 0.040 0.000 1.052 75 V CA -0.788 61.529 62.300 0.028 0.000 0.885 75 V CB 2.522 34.360 31.823 0.026 0.000 0.999 75 V HN -0.243 nan 8.190 nan 0.000 0.424 76 V N 4.300 124.237 119.914 0.038 0.000 2.415 76 V HA 0.182 4.306 4.120 0.007 0.000 0.267 76 V C 0.969 177.063 176.094 0.000 0.000 1.042 76 V CA 0.348 62.659 62.300 0.018 0.000 1.000 76 V CB 0.634 32.452 31.823 -0.008 0.000 1.015 76 V HN 1.031 nan 8.190 nan 0.000 0.478 77 E N 3.387 123.587 120.200 -0.000 0.000 2.473 77 E HA 0.286 4.640 4.350 0.007 0.000 0.204 77 E C 1.565 178.157 176.600 -0.013 0.000 0.994 77 E CA 0.631 57.032 56.400 0.002 0.000 0.945 77 E CB 0.883 30.595 29.700 0.021 0.000 0.990 77 E HN 1.017 nan 8.360 nan 0.000 0.493 78 G N 1.611 110.389 108.800 -0.036 0.000 2.229 78 G HA2 -0.206 3.758 3.960 0.007 0.000 0.189 78 G HA3 -0.206 3.758 3.960 0.007 0.000 0.189 78 G C 0.534 175.403 174.900 -0.051 0.000 1.000 78 G CA -0.039 45.032 45.100 -0.048 0.000 0.663 78 G HN 0.217 nan 8.290 nan 0.000 0.493 79 N N 0.443 119.121 118.700 -0.037 0.000 2.187 79 N HA 0.332 5.076 4.740 0.007 0.000 0.212 79 N C 0.017 175.506 175.510 -0.035 0.000 1.152 79 N CA -0.186 52.847 53.050 -0.027 0.000 0.872 79 N CB 0.639 39.127 38.487 0.001 0.000 1.025 79 N HN 0.422 nan 8.380 nan 0.000 0.514 80 E N 1.141 121.291 120.200 -0.083 0.000 2.383 80 E HA 0.158 4.512 4.350 0.007 0.000 0.264 80 E C -0.350 176.149 176.600 -0.168 0.000 1.050 80 E CA 0.344 56.682 56.400 -0.102 0.000 0.896 80 E CB 0.664 30.210 29.700 -0.256 0.000 0.982 80 E HN 0.140 nan 8.360 nan 0.000 0.424 81 Q N 1.890 121.666 119.800 -0.039 0.000 2.321 81 Q HA 0.406 4.750 4.340 0.007 0.000 0.270 81 Q C -1.000 175.123 176.000 0.205 0.000 1.032 81 Q CA -0.311 55.476 55.803 -0.027 0.000 0.784 81 Q CB 1.681 30.428 28.738 0.014 0.000 1.264 81 Q HN 0.493 nan 8.270 nan 0.000 0.448 82 F N 3.732 123.662 119.950 -0.032 0.000 2.411 82 F HA 0.567 5.098 4.527 0.006 0.000 0.352 82 F C 0.020 175.795 175.800 -0.041 0.000 1.123 82 F CA -0.977 56.998 58.000 -0.042 0.000 1.044 82 F CB 1.081 40.054 39.000 -0.046 0.000 1.135 82 F HN 0.282 nan 8.300 nan 0.000 0.461 83 I N 2.409 123.060 120.570 0.135 0.000 2.512 83 I HA 0.168 4.342 4.170 0.007 0.000 0.287 83 I C -0.367 175.750 176.117 -0.000 0.000 1.069 83 I CA -0.515 60.813 61.300 0.047 0.000 1.056 83 I CB 2.132 40.142 38.000 0.017 0.000 1.229 83 I HN 0.419 nan 8.210 nan 0.000 0.429 84 S N 3.821 119.513 115.700 -0.014 0.000 2.572 84 S HA 0.412 4.886 4.470 0.007 0.000 0.279 84 S C 0.437 175.002 174.600 -0.059 0.000 1.341 84 S CA -0.620 57.556 58.200 -0.040 0.000 1.043 84 S CB 1.087 64.266 63.200 -0.036 0.000 0.887 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 2.121 124.904 122.820 -0.063 0.000 2.440 85 A HA 0.353 4.677 4.320 0.007 0.000 0.251 85 A C 1.276 178.813 177.584 -0.080 0.000 1.089 85 A CA -0.162 51.828 52.037 -0.080 0.000 0.779 85 A CB 0.083 19.053 19.000 -0.049 0.000 1.022 85 A HN 0.923 nan 8.150 nan 0.000 0.492 86 S N 1.118 116.747 115.700 -0.118 0.000 2.470 86 S HA 0.181 4.655 4.470 0.007 0.000 0.222 86 S C 0.452 175.011 174.600 -0.067 0.000 1.024 86 S CA 0.609 58.752 58.200 -0.095 0.000 0.931 86 S CB -0.293 62.832 63.200 -0.125 0.000 0.791 86 S HN 0.944 nan 8.310 nan 0.000 0.513 87 K N -0.434 119.918 120.400 -0.081 0.000 2.587 87 K HA 0.617 4.941 4.320 0.007 0.000 0.276 87 K C -1.732 174.889 176.600 0.035 0.000 0.956 87 K CA -0.692 55.592 56.287 -0.005 0.000 0.857 87 K CB 1.296 33.800 32.500 0.006 0.000 1.431 87 K HN -0.074 nan 8.250 nan 0.000 0.420 88 S N 1.206 116.986 115.700 0.133 0.000 2.513 88 S HA 0.625 5.099 4.470 0.007 0.000 0.299 88 S C -0.806 173.918 174.600 0.207 0.000 1.087 88 S CA -0.823 57.500 58.200 0.206 0.000 1.012 88 S CB 0.791 64.179 63.200 0.315 0.000 1.044 88 S HN 0.492 nan 8.310 nan 0.000 0.485 89 I N 2.465 123.187 120.570 0.253 0.000 2.468 89 I HA 0.343 4.517 4.170 0.007 0.000 0.284 89 I C -0.782 175.514 176.117 0.298 0.000 1.038 89 I CA -0.708 60.742 61.300 0.249 0.000 1.083 89 I CB 1.703 39.863 38.000 0.267 0.000 1.223 89 I HN 0.247 nan 8.210 nan 0.000 0.443 90 V N 5.267 125.283 119.914 0.170 0.000 2.607 90 V HA 0.158 4.282 4.120 0.007 0.000 0.289 90 V C 0.601 176.774 176.094 0.131 0.000 1.053 90 V CA -0.489 61.875 62.300 0.107 0.000 0.996 90 V CB 1.208 33.008 31.823 -0.039 0.000 0.995 90 V HN 0.614 nan 8.190 nan 0.000 0.476 91 H N 7.719 126.719 119.070 -0.117 0.000 3.064 91 H HA 0.007 4.568 4.556 0.008 0.000 0.329 91 H C -1.435 173.782 175.328 -0.185 0.000 1.020 91 H CA -0.781 54.986 56.048 -0.469 0.000 1.402 91 H CB 1.585 30.933 29.762 -0.689 0.000 1.379 91 H HN 0.411 nan 8.280 nan 0.000 0.594 92 P HA -0.104 nan 4.420 nan 0.000 0.218 92 P C 0.639 177.936 177.300 -0.005 0.000 1.146 92 P CA 1.065 64.040 63.100 -0.209 0.000 0.813 92 P CB 0.381 31.919 31.700 -0.269 0.000 0.778 93 S N -2.052 113.777 115.700 0.215 0.000 2.575 93 S HA 0.104 4.578 4.470 0.007 0.000 0.237 93 S C 0.199 174.906 174.600 0.178 0.000 0.975 93 S CA -0.658 57.660 58.200 0.197 0.000 0.960 93 S CB -0.854 62.466 63.200 0.200 0.000 0.822 93 S HN 0.193 nan 8.310 nan 0.000 0.472 94 Y N 3.531 123.874 120.300 0.071 0.000 2.632 94 Y HA 0.148 4.701 4.550 0.006 0.000 0.329 94 Y C 0.217 176.110 175.900 -0.011 0.000 1.174 94 Y CA 0.060 58.160 58.100 0.001 0.000 1.469 94 Y CB 0.298 38.758 38.460 0.001 0.000 1.242 94 Y HN 0.093 nan 8.280 nan 0.000 0.540 95 N N 3.946 122.290 118.700 -0.593 0.000 2.443 95 N HA 0.052 4.796 4.740 0.007 0.000 0.269 95 N C 0.085 175.045 175.510 -0.917 0.000 0.985 95 N CA 0.087 52.768 53.050 -0.615 0.000 0.921 95 N CB 1.624 39.938 38.487 -0.289 0.000 1.195 95 N HN 0.817 nan 8.380 nan 0.000 0.492 96 S N 2.724 117.877 115.700 -0.911 0.000 2.489 96 S HA -0.023 4.451 4.470 0.007 0.000 0.228 96 S C 1.109 175.528 174.600 -0.302 0.000 0.995 96 S CA 0.513 58.359 58.200 -0.591 0.000 0.934 96 S CB -0.183 62.871 63.200 -0.243 0.000 0.771 96 S HN 0.651 nan 8.310 nan 0.000 0.522 97 N N 1.541 120.067 118.700 -0.290 0.000 2.173 97 N HA -0.043 4.701 4.740 0.007 0.000 0.184 97 N C 1.746 177.090 175.510 -0.277 0.000 1.025 97 N CA 1.570 54.483 53.050 -0.229 0.000 0.852 97 N CB -0.175 38.204 38.487 -0.180 0.000 0.998 97 N HN 0.690 nan 8.380 nan 0.000 0.427 98 T N -1.473 112.912 114.554 -0.282 0.000 3.044 98 T HA 0.250 4.604 4.350 0.007 0.000 0.250 98 T C 0.933 175.423 174.700 -0.350 0.000 1.081 98 T CA -0.135 61.786 62.100 -0.297 0.000 1.040 98 T CB -0.033 68.720 68.868 -0.192 0.000 0.962 98 T HN 0.160 nan 8.240 nan 0.000 0.506 99 L N 0.025 121.078 121.223 -0.282 0.000 4.429 99 L HA -0.181 4.163 4.340 0.007 0.000 0.422 99 L C 0.174 177.077 176.870 0.055 0.000 1.149 99 L CA 0.151 54.939 54.840 -0.086 0.000 0.972 99 L CB -2.329 39.598 42.059 -0.220 0.000 2.059 99 L HN 0.381 nan 8.230 nan 0.000 0.870 100 N N 2.203 120.889 118.700 -0.024 0.000 2.483 100 N HA 0.088 4.832 4.740 0.007 0.000 0.264 100 N C 0.671 176.238 175.510 0.096 0.000 1.197 100 N CA 0.666 53.742 53.050 0.043 0.000 0.927 100 N CB 0.265 38.748 38.487 -0.006 0.000 1.065 100 N HN 0.247 nan 8.380 nan 0.000 0.461 101 N N 1.154 119.904 118.700 0.083 0.000 2.756 101 N HA -0.218 4.526 4.740 0.007 0.000 0.248 101 N C -1.317 174.168 175.510 -0.042 0.000 1.062 101 N CA 0.410 53.404 53.050 -0.092 0.000 0.696 101 N CB -1.081 37.261 38.487 -0.241 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.356 121.771 120.400 0.024 0.000 2.551 102 D HA 0.432 5.076 4.640 0.007 0.000 0.223 102 D C -0.008 176.178 176.300 -0.190 0.000 1.144 102 D CA 0.020 54.023 54.000 0.004 0.000 1.025 102 D CB -0.210 40.718 40.800 0.213 0.000 1.085 102 D HN 0.515 nan 8.370 nan 0.000 0.506 103 I N 1.938 122.318 120.570 -0.318 0.000 2.752 103 I HA 0.433 4.607 4.170 0.007 0.000 0.295 103 I C -1.832 174.234 176.117 -0.084 0.000 1.219 103 I CA -0.854 60.300 61.300 -0.244 0.000 1.030 103 I CB 1.784 39.499 38.000 -0.474 0.000 1.259 103 I HN 0.151 nan 8.210 nan 0.000 0.423 104 M N 7.696 127.347 119.600 0.086 0.000 2.421 104 M HA 0.514 4.998 4.480 0.007 0.000 0.287 104 M C -2.296 174.170 176.300 0.276 0.000 1.183 104 M CA -0.622 54.812 55.300 0.223 0.000 0.916 104 M CB 2.257 34.918 32.600 0.101 0.000 1.701 104 M HN 0.535 nan 8.290 nan 0.000 0.470 105 L N 4.794 126.219 121.223 0.336 0.000 2.309 105 L HA 0.625 4.970 4.340 0.007 0.000 0.282 105 L C -1.016 176.077 176.870 0.372 0.000 1.036 105 L CA -0.644 54.390 54.840 0.323 0.000 0.806 105 L CB 1.923 44.090 42.059 0.180 0.000 1.220 105 L HN 0.663 nan 8.230 nan 0.000 0.429 106 I N 3.250 124.015 120.570 0.325 0.000 2.436 106 I HA 0.328 4.502 4.170 0.007 0.000 0.289 106 I C -0.281 175.774 176.117 -0.104 0.000 1.010 106 I CA -0.591 60.786 61.300 0.129 0.000 1.098 106 I CB 1.930 39.977 38.000 0.078 0.000 1.266 106 I HN 0.497 nan 8.210 nan 0.000 0.434 107 K N 6.825 126.938 120.400 -0.479 0.000 2.156 107 K HA 0.559 4.884 4.320 0.007 0.000 0.271 107 K C -0.850 175.450 176.600 -0.500 0.000 0.995 107 K CA -0.596 55.076 56.287 -1.025 0.000 0.890 107 K CB 1.049 32.687 32.500 -1.436 0.000 1.073 107 K HN 0.545 nan 8.250 nan 0.000 0.454 108 L N 4.797 125.758 121.223 -0.437 0.000 2.397 108 L HA 0.147 4.491 4.340 0.007 0.000 0.271 108 L C 1.385 178.127 176.870 -0.214 0.000 1.148 108 L CA -0.177 54.522 54.840 -0.235 0.000 0.825 108 L CB 0.813 42.779 42.059 -0.156 0.000 1.117 108 L HN 0.724 nan 8.230 nan 0.000 0.456 109 K N 0.882 121.200 120.400 -0.136 0.000 2.209 109 K HA -0.079 4.245 4.320 0.007 0.000 0.204 109 K C 0.507 177.056 176.600 -0.085 0.000 1.048 109 K CA 1.040 57.266 56.287 -0.103 0.000 0.940 109 K CB 0.081 32.541 32.500 -0.066 0.000 0.729 109 K HN 0.775 nan 8.250 nan 0.000 0.451 110 S N -0.963 114.693 115.700 -0.074 0.000 2.569 110 S HA 0.634 5.108 4.470 0.007 0.000 0.280 110 S C -0.755 173.814 174.600 -0.052 0.000 1.111 110 S CA -1.204 56.964 58.200 -0.053 0.000 0.887 110 S CB 2.065 65.246 63.200 -0.031 0.000 1.095 110 S HN 0.113 nan 8.310 nan 0.000 0.476 111 A N 1.461 124.260 122.820 -0.035 0.000 2.488 111 A HA 0.646 4.971 4.320 0.007 0.000 0.249 111 A C 0.836 178.416 177.584 -0.006 0.000 1.083 111 A CA -0.028 51.998 52.037 -0.019 0.000 0.768 111 A CB -0.702 18.297 19.000 -0.002 0.000 1.017 111 A HN 1.693 nan 8.150 nan 0.000 0.496 112 A N 2.820 125.643 122.820 0.004 0.000 2.483 112 A HA 0.467 4.791 4.320 0.007 0.000 0.238 112 A C 0.758 178.353 177.584 0.019 0.000 1.070 112 A CA 0.020 52.067 52.037 0.017 0.000 0.770 112 A CB -0.072 18.948 19.000 0.034 0.000 1.008 112 A HN 0.941 nan 8.150 nan 0.000 0.497 113 S N 1.444 117.153 115.700 0.015 0.000 2.448 113 S HA 0.382 4.856 4.470 0.007 0.000 0.279 113 S C -0.217 174.397 174.600 0.023 0.000 1.195 113 S CA -0.182 58.026 58.200 0.014 0.000 1.051 113 S CB -0.134 63.069 63.200 0.004 0.000 0.948 113 S HN 0.474 nan 8.310 nan 0.000 0.493 114 L N 4.430 125.669 121.223 0.028 0.000 2.257 114 L HA 0.508 4.852 4.340 0.007 0.000 0.290 114 L C 0.392 177.280 176.870 0.030 0.000 1.044 114 L CA -0.447 54.415 54.840 0.036 0.000 0.810 114 L CB 0.714 42.800 42.059 0.044 0.000 1.193 114 L HN 0.530 nan 8.230 nan 0.000 0.425 115 N N -0.112 118.606 118.700 0.030 0.000 3.628 115 N HA 0.268 5.012 4.740 0.007 0.000 0.321 115 N C 0.780 176.311 175.510 0.035 0.000 1.482 115 N CA -0.456 52.612 53.050 0.030 0.000 0.637 115 N CB 0.627 39.127 38.487 0.022 0.000 3.164 115 N HN 0.256 nan 8.380 nan 0.000 0.551 116 S N 0.087 115.805 115.700 0.029 0.000 2.423 116 S HA 0.067 4.541 4.470 0.007 0.000 0.231 116 S C 1.437 176.056 174.600 0.031 0.000 1.014 116 S CA 1.097 59.316 58.200 0.032 0.000 0.965 116 S CB -0.086 63.129 63.200 0.025 0.000 0.785 116 S HN 0.257 nan 8.310 nan 0.000 0.495 117 R N 0.037 120.552 120.500 0.025 0.000 2.223 117 R HA 0.176 4.520 4.340 0.007 0.000 0.198 117 R C -0.390 175.926 176.300 0.026 0.000 0.984 117 R CA 0.428 56.540 56.100 0.020 0.000 1.018 117 R CB 0.403 30.713 30.300 0.017 0.000 0.945 117 R HN 0.142 nan 8.270 nan 0.000 0.479 118 V N 1.072 121.008 119.914 0.037 0.000 2.409 118 V HA 0.638 4.762 4.120 0.007 0.000 0.290 118 V C -0.710 175.424 176.094 0.068 0.000 1.017 118 V CA -0.781 61.550 62.300 0.052 0.000 0.841 118 V CB 1.455 33.307 31.823 0.048 0.000 1.003 118 V HN 0.194 nan 8.190 nan 0.000 0.426 119 A N 3.413 126.291 122.820 0.098 0.000 2.574 119 A HA 0.873 5.197 4.320 0.007 0.000 0.297 119 A C -0.147 177.536 177.584 0.164 0.000 1.062 119 A CA -0.394 51.712 52.037 0.116 0.000 0.686 119 A CB 1.932 21.003 19.000 0.118 0.000 1.285 119 A HN 0.985 nan 8.150 nan 0.000 0.403 120 S N 0.505 116.283 115.700 0.130 0.000 2.603 120 S HA 0.610 5.085 4.470 0.007 0.000 0.268 120 S C -0.085 174.574 174.600 0.098 0.000 1.317 120 S CA -0.242 58.034 58.200 0.127 0.000 1.012 120 S CB 0.841 64.094 63.200 0.088 0.000 0.926 120 S HN 1.267 nan 8.310 nan 0.000 0.539 121 I N 1.421 122.004 120.570 0.023 0.000 2.412 121 I HA 0.397 4.571 4.170 0.007 0.000 0.296 121 I C -0.030 176.030 176.117 -0.096 0.000 0.987 121 I CA -0.150 61.055 61.300 -0.158 0.000 1.180 121 I CB 1.609 39.257 38.000 -0.588 0.000 1.340 121 I HN 0.788 nan 8.210 nan 0.000 0.455 122 S N 6.910 122.558 115.700 -0.087 0.000 2.560 122 S HA 0.317 4.791 4.470 0.007 0.000 0.284 122 S C 0.037 174.604 174.600 -0.056 0.000 1.327 122 S CA -0.407 57.761 58.200 -0.053 0.000 1.055 122 S CB 0.081 63.255 63.200 -0.044 0.000 0.868 122 S HN 0.472 nan 8.310 nan 0.000 0.506 123 L N 4.528 125.735 121.223 -0.027 0.000 2.452 123 L HA 0.295 4.639 4.340 0.007 0.000 0.267 123 L C -1.817 175.046 176.870 -0.011 0.000 1.188 123 L CA -1.892 52.943 54.840 -0.008 0.000 0.821 123 L CB -0.054 42.009 42.059 0.007 0.000 1.102 123 L HN 0.384 nan 8.230 nan 0.000 0.470 124 P HA 0.126 nan 4.420 nan 0.000 0.272 124 P C -0.470 176.826 177.300 -0.006 0.000 1.223 124 P CA -0.284 62.810 63.100 -0.010 0.000 0.784 124 P CB 0.726 32.422 31.700 -0.007 0.000 0.923 128 c N 2.761 121.332 118.600 -0.049 0.000 2.642 128 c HA 0.627 5.201 4.570 0.007 0.000 0.420 128 c C 1.661 175.684 174.090 -0.112 0.000 1.349 128 c CA 0.432 56.715 56.329 -0.077 0.000 1.821 128 c CB -1.174 41.296 42.510 -0.067 0.000 2.637 128 c HN 1.118 nan 8.230 nan 0.000 0.605 129 A N 4.282 126.997 122.820 -0.174 0.000 2.366 129 A HA 0.534 4.858 4.320 0.007 0.000 0.249 129 A C 0.554 178.018 177.584 -0.201 0.000 1.084 129 A CA -0.014 51.908 52.037 -0.192 0.000 0.794 129 A CB 0.247 19.096 19.000 -0.252 0.000 1.034 129 A HN 0.894 nan 8.150 nan 0.000 0.491 133 G N 0.815 109.574 108.800 -0.068 0.000 2.259 133 G HA2 -0.072 3.892 3.960 0.007 0.000 0.217 133 G HA3 -0.072 3.892 3.960 0.007 0.000 0.217 133 G C 0.523 175.386 174.900 -0.061 0.000 1.001 133 G CA 0.438 45.504 45.100 -0.057 0.000 0.627 133 G HN 1.650 nan 8.290 nan 0.000 0.501 134 T N 3.509 118.015 114.554 -0.080 0.000 2.888 134 T HA 0.433 4.787 4.350 0.007 0.000 0.301 134 T C 0.324 174.980 174.700 -0.073 0.000 1.001 134 T CA 0.179 62.232 62.100 -0.078 0.000 1.147 134 T CB 1.159 69.965 68.868 -0.104 0.000 0.931 134 T HN 0.279 nan 8.240 nan 0.000 0.541 135 Q N 1.674 121.447 119.800 -0.046 0.000 2.314 135 Q HA 0.353 4.697 4.340 0.007 0.000 0.258 135 Q C -0.397 175.585 176.000 -0.029 0.000 0.954 135 Q CA -0.077 55.709 55.803 -0.029 0.000 0.890 135 Q CB 1.016 29.754 28.738 0.000 0.000 1.210 135 Q HN 0.720 nan 8.270 nan 0.000 0.410 136 c N 1.787 120.373 118.600 -0.024 0.000 2.971 136 c HA 0.621 5.195 4.570 0.007 0.000 0.310 136 c C -0.509 173.589 174.090 0.014 0.000 1.285 136 c CA -0.889 55.428 56.329 -0.020 0.000 1.593 136 c CB 1.474 43.952 42.510 -0.053 0.000 2.076 136 c HN 0.765 nan 8.230 nan 0.000 0.472 137 L N 2.320 123.560 121.223 0.029 0.000 2.305 137 L HA 0.715 5.059 4.340 0.007 0.000 0.284 137 L C -0.815 176.068 176.870 0.022 0.000 1.013 137 L CA 0.038 54.910 54.840 0.053 0.000 0.819 137 L CB 0.336 42.451 42.059 0.094 0.000 1.227 137 L HN 0.572 nan 8.230 nan 0.000 0.417 138 I N 4.262 124.827 120.570 -0.010 0.000 2.441 138 I HA 0.649 4.823 4.170 0.007 0.000 0.295 138 I C -0.253 175.824 176.117 -0.066 0.000 0.994 138 I CA -0.337 60.944 61.300 -0.032 0.000 1.144 138 I CB 1.944 39.916 38.000 -0.045 0.000 1.314 138 I HN 0.742 nan 8.210 nan 0.000 0.445 139 S N 3.204 118.857 115.700 -0.079 0.000 2.579 139 S HA 1.003 5.477 4.470 0.007 0.000 0.272 139 S C -0.560 173.907 174.600 -0.222 0.000 1.141 139 S CA -0.686 57.390 58.200 -0.207 0.000 0.843 139 S CB 2.442 65.478 63.200 -0.274 0.000 1.122 139 S HN 1.151 nan 8.310 nan 0.000 0.468 140 G N -0.303 108.260 108.800 -0.394 0.000 2.313 140 G HA2 0.375 4.340 3.960 0.007 0.000 0.296 140 G HA3 0.375 4.340 3.960 0.007 0.000 0.296 140 G C -1.453 173.168 174.900 -0.466 0.000 1.356 140 G CA -0.786 44.093 45.100 -0.369 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.552 141 W N 1.230 122.468 121.300 -0.103 0.000 3.067 141 W HA 0.403 5.069 4.660 0.010 0.000 0.417 141 W C 1.054 177.542 176.519 -0.052 0.000 1.029 141 W CA -0.090 57.146 57.345 -0.181 0.000 1.992 141 W CB 0.832 29.985 29.460 -0.512 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.133 110.012 108.800 0.133 0.000 2.621 142 G HA2 -0.055 3.909 3.960 0.007 0.000 0.271 142 G HA3 -0.055 3.909 3.960 0.007 0.000 0.271 142 G C 0.104 174.772 174.900 -0.387 0.000 1.236 142 G CA -0.429 44.687 45.100 0.026 0.000 0.958 142 G HN -0.056 nan 8.290 nan 0.000 0.512 143 N N -0.752 117.486 118.700 -0.770 0.000 2.293 143 N HA -0.054 4.690 4.740 0.007 0.000 0.253 143 N C 1.504 176.829 175.510 -0.308 0.000 1.248 143 N CA 0.896 53.494 53.050 -0.754 0.000 0.845 143 N CB 0.814 39.029 38.487 -0.453 0.000 1.073 143 N HN 0.493 nan 8.380 nan 0.000 0.464 144 T N -0.744 113.677 114.554 -0.223 0.000 3.069 144 T HA 0.229 4.583 4.350 0.007 0.000 0.252 144 T C 0.144 174.806 174.700 -0.065 0.000 1.053 144 T CA -0.023 62.012 62.100 -0.110 0.000 0.964 144 T CB 0.190 69.013 68.868 -0.075 0.000 1.005 144 T HN 0.210 nan 8.240 nan 0.000 0.532 145 K N 1.845 122.205 120.400 -0.067 0.000 2.221 145 K HA 0.458 4.782 4.320 0.007 0.000 0.258 145 K C 0.928 177.519 176.600 -0.014 0.000 0.944 145 K CA -0.239 56.032 56.287 -0.027 0.000 0.823 145 K CB 2.022 34.515 32.500 -0.011 0.000 1.113 145 K HN 0.220 nan 8.250 nan 0.000 0.431 146 S N 0.161 115.862 115.700 0.001 0.000 2.414 146 S HA 0.016 4.490 4.470 0.007 0.000 0.227 146 S C 0.696 175.307 174.600 0.019 0.000 1.022 146 S CA 0.218 58.426 58.200 0.013 0.000 0.958 146 S CB 0.176 63.386 63.200 0.017 0.000 0.797 146 S HN 0.368 nan 8.310 nan 0.000 0.493 147 S N 1.307 117.017 115.700 0.017 0.000 2.474 147 S HA 0.704 5.178 4.470 0.007 0.000 0.321 147 S C 0.447 175.061 174.600 0.023 0.000 1.080 147 S CA -0.177 58.036 58.200 0.021 0.000 1.106 147 S CB 0.895 64.106 63.200 0.018 0.000 0.984 147 S HN 1.028 nan 8.310 nan 0.000 0.464 148 G N 2.936 111.755 108.800 0.031 0.000 2.632 148 G HA2 -0.131 3.833 3.960 0.007 0.000 0.224 148 G HA3 -0.131 3.833 3.960 0.007 0.000 0.224 148 G C -0.678 174.250 174.900 0.047 0.000 1.341 148 G CA -0.491 44.633 45.100 0.040 0.000 0.880 148 G HN 0.819 nan 8.290 nan 0.000 0.566 149 T N -0.065 114.527 114.554 0.063 0.000 2.991 149 T HA 0.665 5.019 4.350 0.007 0.000 0.303 149 T C -0.672 174.091 174.700 0.104 0.000 1.015 149 T CA 0.413 62.572 62.100 0.097 0.000 1.007 149 T CB 1.669 70.646 68.868 0.181 0.000 1.034 149 T HN 1.510 nan 8.240 nan 0.000 0.446 150 S N 2.530 118.265 115.700 0.059 0.000 2.668 150 S HA 0.589 5.063 4.470 0.007 0.000 0.277 150 S C -1.737 172.878 174.600 0.025 0.000 1.170 150 S CA -0.591 57.662 58.200 0.088 0.000 0.994 150 S CB 0.553 63.777 63.200 0.040 0.000 1.051 150 S HN 0.587 nan 8.310 nan 0.000 0.484 151 Y N 4.889 125.221 120.300 0.053 0.000 2.320 151 Y HA 0.477 5.032 4.550 0.009 0.000 0.334 151 Y C -1.598 174.342 175.900 0.066 0.000 1.055 151 Y CA -1.499 56.642 58.100 0.069 0.000 1.143 151 Y CB 1.269 39.776 38.460 0.078 0.000 1.193 151 Y HN 0.519 nan 8.280 nan 0.000 0.477 152 P HA 0.095 nan 4.420 nan 0.000 0.276 152 P C -0.542 176.878 177.300 0.199 0.000 1.244 152 P CA -0.359 62.821 63.100 0.133 0.000 0.801 152 P CB 1.567 33.311 31.700 0.074 0.000 1.006 153 D N 0.167 120.661 120.400 0.157 0.000 2.162 153 D HA -0.050 4.594 4.640 0.007 0.000 0.205 153 D C 1.010 177.462 176.300 0.254 0.000 0.964 153 D CA 0.772 54.859 54.000 0.145 0.000 0.847 153 D CB -1.093 39.762 40.800 0.092 0.000 0.988 153 D HN 0.269 nan 8.370 nan 0.000 0.480 154 V N -1.478 118.581 119.914 0.240 0.000 2.966 154 V HA 0.456 4.580 4.120 0.007 0.000 0.317 154 V C 0.086 176.260 176.094 0.133 0.000 1.070 154 V CA -1.500 60.957 62.300 0.262 0.000 1.008 154 V CB 1.401 33.291 31.823 0.111 0.000 1.070 154 V HN 0.060 nan 8.190 nan 0.000 0.457 155 L N 2.937 124.124 121.223 -0.060 0.000 2.410 155 L HA 0.404 4.748 4.340 0.007 0.000 0.273 155 L C 0.205 176.796 176.870 -0.465 0.000 1.152 155 L CA 0.594 55.010 54.840 -0.707 0.000 0.855 155 L CB -0.060 41.552 42.059 -0.746 0.000 1.129 155 L HN 0.733 nan 8.230 nan 0.000 0.463 156 K N 4.074 124.165 120.400 -0.514 0.000 2.156 156 K HA 0.531 4.855 4.320 0.007 0.000 0.250 156 K C -1.094 175.224 176.600 -0.471 0.000 0.955 156 K CA -0.448 55.598 56.287 -0.401 0.000 0.855 156 K CB 1.711 34.050 32.500 -0.268 0.000 1.101 156 K HN 0.608 nan 8.250 nan 0.000 0.434 157 c N 1.695 119.922 118.600 -0.621 0.000 2.802 157 c HA 0.664 5.238 4.570 0.007 0.000 0.307 157 c C -1.110 172.657 174.090 -0.539 0.000 1.222 157 c CA -0.816 55.099 56.329 -0.690 0.000 1.580 157 c CB 1.402 43.240 42.510 -1.120 0.000 2.119 157 c HN 0.748 nan 8.230 nan 0.000 0.479 158 L N 2.719 123.840 121.223 -0.170 0.000 2.505 158 L HA 0.513 4.857 4.340 0.007 0.000 0.266 158 L C -0.886 176.087 176.870 0.173 0.000 0.954 158 L CA -0.168 54.724 54.840 0.088 0.000 0.852 158 L CB 1.139 43.246 42.059 0.079 0.000 1.282 158 L HN 0.613 nan 8.230 nan 0.000 0.403 159 K N 4.025 124.597 120.400 0.287 0.000 2.258 159 K HA 0.835 5.159 4.320 0.007 0.000 0.284 159 K C -0.841 175.902 176.600 0.239 0.000 1.051 159 K CA -0.254 56.160 56.287 0.211 0.000 0.923 159 K CB 1.413 34.025 32.500 0.187 0.000 1.046 159 K HN 0.726 nan 8.250 nan 0.000 0.474 160 A N 4.572 127.460 122.820 0.114 0.000 2.520 160 A HA 0.539 4.863 4.320 0.007 0.000 0.298 160 A C -2.801 174.711 177.584 -0.121 0.000 1.051 160 A CA -1.532 50.496 52.037 -0.015 0.000 0.690 160 A CB 1.479 20.470 19.000 -0.015 0.000 1.281 160 A HN 0.424 nan 8.150 nan 0.000 0.402 161 P HA 0.444 nan 4.420 nan 0.000 0.282 161 P C -0.401 176.820 177.300 -0.132 0.000 1.249 161 P CA -0.232 62.771 63.100 -0.162 0.000 0.806 161 P CB 0.794 32.394 31.700 -0.168 0.000 0.984 162 I N 2.295 122.813 120.570 -0.087 0.000 2.648 162 I HA 0.033 4.207 4.170 0.007 0.000 0.284 162 I C 0.907 177.010 176.117 -0.024 0.000 1.153 162 I CA 0.015 61.295 61.300 -0.033 0.000 1.426 162 I CB -0.043 37.855 38.000 -0.171 0.000 1.381 162 I HN 0.133 nan 8.210 nan 0.000 0.571 163 L N 5.365 126.616 121.223 0.046 0.000 2.379 163 L HA 0.301 4.645 4.340 0.007 0.000 0.269 163 L C 0.675 177.570 176.870 0.042 0.000 1.084 163 L CA -0.630 54.225 54.840 0.026 0.000 0.802 163 L CB 1.430 43.512 42.059 0.038 0.000 1.175 163 L HN 0.694 nan 8.230 nan 0.000 0.448 164 S N -0.557 115.156 115.700 0.022 0.000 2.563 164 S HA -0.022 4.452 4.470 0.007 0.000 0.284 164 S C 0.554 175.184 174.600 0.051 0.000 1.331 164 S CA -0.635 57.580 58.200 0.024 0.000 1.047 164 S CB 0.759 63.968 63.200 0.014 0.000 0.859 164 S HN 0.589 nan 8.310 nan 0.000 0.514 165 D N 1.700 122.131 120.400 0.053 0.000 2.149 165 D HA -0.102 4.542 4.640 0.007 0.000 0.198 165 D C 2.046 178.384 176.300 0.063 0.000 0.990 165 D CA 1.571 55.614 54.000 0.072 0.000 0.839 165 D CB -0.586 40.253 40.800 0.064 0.000 0.948 165 D HN 0.619 nan 8.370 nan 0.000 0.460 166 S N -0.192 115.535 115.700 0.044 0.000 2.359 166 S HA -0.152 4.322 4.470 0.007 0.000 0.224 166 S C 2.138 176.762 174.600 0.039 0.000 1.035 166 S CA 1.685 59.908 58.200 0.038 0.000 1.018 166 S CB -0.110 63.105 63.200 0.025 0.000 0.876 166 S HN 0.102 nan 8.310 nan 0.000 0.448 167 S N 0.003 115.724 115.700 0.035 0.000 2.383 167 S HA -0.122 4.352 4.470 0.007 0.000 0.227 167 S C 2.120 176.745 174.600 0.042 0.000 1.026 167 S CA 1.049 59.265 58.200 0.027 0.000 0.981 167 S CB -0.832 62.381 63.200 0.021 0.000 0.818 167 S HN 0.764 nan 8.310 nan 0.000 0.472 168 c N 2.173 120.817 118.600 0.074 0.000 2.432 168 c HA -0.065 4.509 4.570 0.007 0.000 0.277 168 c C 2.511 176.694 174.090 0.154 0.000 1.249 168 c CA 1.036 57.438 56.329 0.122 0.000 1.725 168 c CB -1.073 41.513 42.510 0.127 0.000 2.028 168 c HN 0.542 nan 8.230 nan 0.000 0.477 169 K N 0.279 120.751 120.400 0.120 0.000 2.097 169 K HA -0.129 4.195 4.320 0.007 0.000 0.205 169 K C 2.382 179.038 176.600 0.093 0.000 1.050 169 K CA 1.581 57.942 56.287 0.124 0.000 0.938 169 K CB -0.378 32.177 32.500 0.092 0.000 0.718 169 K HN 0.528 nan 8.250 nan 0.000 0.442 170 S N 0.757 116.488 115.700 0.051 0.000 2.382 170 S HA -0.146 4.328 4.470 0.007 0.000 0.228 170 S C 2.060 176.644 174.600 -0.026 0.000 1.027 170 S CA 1.231 59.441 58.200 0.016 0.000 0.991 170 S CB -0.160 63.043 63.200 0.004 0.000 0.823 170 S HN 0.366 nan 8.310 nan 0.000 0.469 171 A N -0.527 122.253 122.820 -0.067 0.000 1.930 171 A HA 0.151 4.476 4.320 0.007 0.000 0.217 171 A C 0.551 177.883 177.584 -0.420 0.000 1.175 171 A CA 0.840 52.709 52.037 -0.279 0.000 0.627 171 A CB -0.382 18.405 19.000 -0.356 0.000 0.815 171 A HN 0.682 nan 8.150 nan 0.000 0.443 172 Y N -0.489 119.848 120.300 0.061 0.000 2.584 172 Y HA 0.320 4.873 4.550 0.005 0.000 0.358 172 Y C -2.702 173.268 175.900 0.116 0.000 1.028 172 Y CA -2.653 55.520 58.100 0.122 0.000 1.148 172 Y CB 0.711 39.293 38.460 0.203 0.000 1.126 172 Y HN 0.108 nan 8.280 nan 0.000 0.658 173 P HA 0.038 nan 4.420 nan 0.000 0.264 173 P C 0.999 178.378 177.300 0.132 0.000 1.183 173 P CA 1.472 64.646 63.100 0.123 0.000 0.763 173 P CB 0.774 32.518 31.700 0.074 0.000 0.807 174 G N 2.816 111.680 108.800 0.106 0.000 2.168 174 G HA2 -0.317 3.647 3.960 0.007 0.000 0.263 174 G HA3 -0.317 3.647 3.960 0.007 0.000 0.263 174 G C 0.637 175.587 174.900 0.083 0.000 0.977 174 G CA 0.413 45.559 45.100 0.077 0.000 0.659 174 G HN 0.592 nan 8.290 nan 0.000 0.533 175 Q N -1.106 118.784 119.800 0.150 0.000 2.245 175 Q HA 0.349 4.693 4.340 0.007 0.000 0.250 175 Q C 0.626 176.767 176.000 0.235 0.000 0.830 175 Q CA -0.200 55.697 55.803 0.156 0.000 0.950 175 Q CB 1.106 29.985 28.738 0.234 0.000 1.124 175 Q HN 0.482 nan 8.270 nan 0.000 0.502 176 I N 2.977 123.684 120.570 0.229 0.000 2.301 176 I HA 0.138 4.313 4.170 0.007 0.000 0.292 176 I C 0.847 177.049 176.117 0.142 0.000 1.046 176 I CA 0.141 61.566 61.300 0.208 0.000 1.282 176 I CB 0.382 38.488 38.000 0.178 0.000 1.409 176 I HN 0.094 nan 8.210 nan 0.000 0.484 177 T N 1.695 116.331 114.554 0.138 0.000 2.849 177 T HA 0.208 4.562 4.350 0.007 0.000 0.276 177 T C 1.296 176.054 174.700 0.097 0.000 0.971 177 T CA -0.184 61.974 62.100 0.097 0.000 0.949 177 T CB 1.096 70.013 68.868 0.081 0.000 1.093 177 T HN 0.577 nan 8.240 nan 0.000 0.545 178 S N 0.174 115.915 115.700 0.068 0.000 2.547 178 S HA -0.056 4.418 4.470 0.007 0.000 0.235 178 S C 0.997 175.642 174.600 0.075 0.000 0.980 178 S CA 0.217 58.453 58.200 0.060 0.000 0.941 178 S CB -0.642 62.573 63.200 0.024 0.000 0.763 178 S HN 0.708 nan 8.310 nan 0.000 0.532 179 N N 0.732 119.493 118.700 0.102 0.000 2.235 179 N HA 0.380 5.124 4.740 0.007 0.000 0.209 179 N C -0.472 175.169 175.510 0.219 0.000 1.122 179 N CA 0.224 53.369 53.050 0.158 0.000 0.845 179 N CB 0.337 38.934 38.487 0.184 0.000 1.004 179 N HN 0.518 nan 8.380 nan 0.000 0.499 180 M N 0.317 120.030 119.600 0.189 0.000 2.518 180 M HA 0.463 4.947 4.480 0.007 0.000 0.300 180 M C -1.284 175.142 176.300 0.210 0.000 1.175 180 M CA -1.023 54.360 55.300 0.137 0.000 0.890 180 M CB 2.578 35.243 32.600 0.108 0.000 1.710 180 M HN -0.043 nan 8.290 nan 0.000 0.453 181 F N -0.894 119.098 119.950 0.070 0.000 2.626 181 F HA 0.836 5.365 4.527 0.002 0.000 0.311 181 F C -1.400 174.443 175.800 0.071 0.000 1.088 181 F CA -1.233 56.804 58.000 0.061 0.000 0.949 181 F CB 0.806 39.844 39.000 0.064 0.000 1.322 181 F HN 0.477 nan 8.300 nan 0.000 0.461 182 c N 2.208 120.958 118.600 0.250 0.000 2.370 182 c HA 0.899 5.473 4.570 0.007 0.000 0.354 182 c C 0.137 174.436 174.090 0.349 0.000 1.218 182 c CA -0.035 56.394 56.329 0.166 0.000 2.154 182 c CB 0.455 43.034 42.510 0.115 0.000 2.391 182 c HN 1.019 nan 8.230 nan 0.000 0.540 183 A N 2.635 125.653 122.820 0.329 0.000 2.499 183 A HA 0.631 4.955 4.320 0.007 0.000 0.280 183 A C -1.438 176.205 177.584 0.098 0.000 1.135 183 A CA -0.343 51.802 52.037 0.180 0.000 0.744 183 A CB 0.270 19.309 19.000 0.065 0.000 1.213 183 A HN 0.800 nan 8.150 nan 0.000 0.434 184 Y N 2.839 123.174 120.300 0.059 0.000 2.341 184 Y HA 0.309 4.861 4.550 0.004 0.000 0.340 184 Y C 1.298 177.215 175.900 0.027 0.000 0.997 184 Y CA -0.458 57.665 58.100 0.038 0.000 1.149 184 Y CB 1.278 39.758 38.460 0.032 0.000 1.171 184 Y HN 0.652 nan 8.280 nan 0.000 0.494 185 L N 2.265 123.562 121.223 0.123 0.000 2.191 185 L HA -0.181 4.163 4.340 0.007 0.000 0.212 185 L C 2.244 179.156 176.870 0.070 0.000 1.103 185 L CA 1.244 56.123 54.840 0.066 0.000 0.769 185 L CB -0.211 41.867 42.059 0.032 0.000 0.908 185 L HN 0.758 nan 8.230 nan 0.000 0.438 186 E N 1.091 121.353 120.200 0.104 0.000 2.338 186 E HA -0.037 4.318 4.350 0.007 0.000 0.197 186 E C 0.860 177.494 176.600 0.058 0.000 1.007 186 E CA 0.629 57.071 56.400 0.069 0.000 0.849 186 E CB -0.162 29.577 29.700 0.066 0.000 0.774 186 E HN 0.319 nan 8.360 nan 0.000 0.506 187 G N 1.837 110.692 108.800 0.092 0.000 3.399 187 G HA2 -0.238 3.726 3.960 0.007 0.000 0.685 187 G HA3 -0.238 3.726 3.960 0.007 0.000 0.685 187 G C -0.767 174.161 174.900 0.047 0.000 0.952 187 G CA -0.106 45.038 45.100 0.073 0.000 0.793 187 G HN 0.264 nan 8.290 nan 0.000 0.492 188 K N 0.502 120.921 120.400 0.032 0.000 7.036 188 K HA -0.021 4.303 4.320 0.007 0.000 0.759 188 K C -0.482 176.235 176.600 0.195 0.000 2.417 188 K CA 1.504 57.832 56.287 0.069 0.000 1.750 188 K CB -0.180 32.280 32.500 -0.066 0.000 1.984 188 K HN 1.071 nan 8.250 nan 0.000 0.300 189 D N 0.096 120.581 120.400 0.142 0.000 2.694 189 D HA 0.244 4.888 4.640 0.007 0.000 0.260 189 D C -0.851 175.516 176.300 0.112 0.000 1.250 189 D CA 0.124 54.214 54.000 0.150 0.000 0.763 189 D CB 1.371 42.239 40.800 0.113 0.000 1.311 189 D HN 0.316 nan 8.370 nan 0.000 0.420 190 S N -0.206 115.579 115.700 0.142 0.000 2.634 190 S HA 0.706 5.180 4.470 0.007 0.000 0.261 190 S C 0.208 174.844 174.600 0.059 0.000 1.271 190 S CA -0.403 57.861 58.200 0.106 0.000 0.985 190 S CB 1.351 64.659 63.200 0.179 0.000 0.968 190 S HN 0.692 nan 8.310 nan 0.000 0.568 191 c N -0.202 118.428 118.600 0.049 0.000 3.293 191 c HA 0.484 5.058 4.570 0.007 0.000 0.362 191 c C -1.250 172.885 174.090 0.076 0.000 1.539 191 c CA -0.594 55.758 56.329 0.038 0.000 1.201 191 c CB 0.716 43.221 42.510 -0.008 0.000 1.770 191 c HN 1.056 nan 8.230 nan 0.000 0.440 192 Q N 0.909 120.763 119.800 0.091 0.000 2.368 192 Q HA 0.350 4.694 4.340 0.007 0.000 0.331 192 Q C 1.129 177.277 176.000 0.247 0.000 1.086 192 Q CA 2.104 58.015 55.803 0.179 0.000 1.031 192 Q CB -0.029 28.834 28.738 0.209 0.000 1.125 192 Q HN 1.553 nan 8.270 nan 0.000 0.389 193 G N 2.347 111.353 108.800 0.343 0.000 2.217 193 G HA2 -0.261 3.703 3.960 0.007 0.000 0.246 193 G HA3 -0.261 3.703 3.960 0.007 0.000 0.246 193 G C 0.445 175.613 174.900 0.446 0.000 0.990 193 G CA 0.190 45.585 45.100 0.491 0.000 0.627 193 G HN 0.670 nan 8.290 nan 0.000 0.522 194 D N 0.957 121.521 120.400 0.273 0.000 2.348 194 D HA 0.189 4.833 4.640 0.007 0.000 0.211 194 D C 1.369 177.786 176.300 0.195 0.000 0.998 194 D CA 0.676 54.804 54.000 0.213 0.000 0.873 194 D CB 0.097 40.975 40.800 0.131 0.000 0.925 194 D HN 0.360 nan 8.370 nan 0.000 0.524 195 S N -0.423 115.403 115.700 0.210 0.000 2.573 195 S HA 0.252 4.726 4.470 0.007 0.000 0.297 195 S C 1.576 176.215 174.600 0.065 0.000 1.280 195 S CA 0.918 59.231 58.200 0.189 0.000 1.061 195 S CB 0.814 64.217 63.200 0.338 0.000 0.812 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.159 110.975 108.800 0.027 0.000 2.253 196 G HA2 -0.197 3.767 3.960 0.007 0.000 0.251 196 G HA3 -0.197 3.767 3.960 0.007 0.000 0.251 196 G C 0.443 175.382 174.900 0.064 0.000 0.998 196 G CA 0.040 45.133 45.100 -0.013 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.524 197 G N 0.739 109.603 108.800 0.108 0.000 2.621 197 G HA2 0.625 4.589 3.960 0.007 0.000 0.271 197 G HA3 0.625 4.589 3.960 0.007 0.000 0.271 197 G C -2.046 172.938 174.900 0.139 0.000 1.236 197 G CA -0.324 44.852 45.100 0.127 0.000 0.958 197 G HN 0.346 nan 8.290 nan 0.000 0.512 198 P HA 0.335 nan 4.420 nan 0.000 0.282 198 P C -0.832 176.526 177.300 0.097 0.000 1.249 198 P CA -0.403 62.791 63.100 0.157 0.000 0.806 198 P CB 1.870 33.755 31.700 0.308 0.000 0.984 199 V N 3.357 123.304 119.914 0.055 0.000 2.376 199 V HA 0.234 4.358 4.120 0.007 0.000 0.287 199 V C 0.206 176.307 176.094 0.011 0.000 1.015 199 V CA -0.667 61.622 62.300 -0.018 0.000 0.834 199 V CB 1.822 33.581 31.823 -0.106 0.000 1.001 199 V HN 0.266 nan 8.190 nan 0.000 0.428 200 V N 4.215 124.131 119.914 0.004 0.000 2.417 200 V HA 0.503 4.627 4.120 0.007 0.000 0.291 200 V C -0.277 175.799 176.094 -0.029 0.000 1.024 200 V CA -0.292 61.983 62.300 -0.042 0.000 0.861 200 V CB 1.743 33.521 31.823 -0.076 0.000 0.985 200 V HN 1.003 nan 8.190 nan 0.000 0.436 201 c N 2.649 121.217 118.600 -0.052 0.000 2.431 201 c HA 0.525 5.099 4.570 0.007 0.000 0.321 201 c C 0.871 174.931 174.090 -0.050 0.000 1.202 201 c CA -0.856 55.442 56.329 -0.052 0.000 1.398 201 c CB 0.559 43.018 42.510 -0.085 0.000 2.047 201 c HN 1.005 nan 8.230 nan 0.000 0.465 202 S N 1.285 116.966 115.700 -0.033 0.000 3.614 202 S HA -0.120 4.354 4.470 0.007 0.000 0.360 202 S C 1.226 175.807 174.600 -0.032 0.000 1.023 202 S CA 1.667 59.850 58.200 -0.028 0.000 1.114 202 S CB -1.496 61.684 63.200 -0.034 0.000 0.907 202 S HN 2.482 nan 8.310 nan 0.000 0.470 203 G N -0.908 107.872 108.800 -0.034 0.000 2.148 203 G HA2 -0.316 3.648 3.960 0.007 0.000 0.254 203 G HA3 -0.316 3.648 3.960 0.007 0.000 0.254 203 G C -0.010 174.836 174.900 -0.089 0.000 0.981 203 G CA 0.858 45.929 45.100 -0.048 0.000 0.670 203 G HN 0.566 nan 8.290 nan 0.000 0.528 210 Q N 2.269 122.091 119.800 0.035 0.000 2.392 210 Q HA 0.491 4.835 4.340 0.007 0.000 0.219 210 Q C 0.598 176.781 176.000 0.305 0.000 0.895 210 Q CA 0.816 56.667 55.803 0.080 0.000 0.929 210 Q CB 1.759 30.458 28.738 -0.064 0.000 1.077 210 Q HN 0.754 nan 8.270 nan 0.000 0.532 211 G N 0.184 109.170 108.800 0.310 0.000 2.672 211 G HA2 0.679 4.643 3.960 0.007 0.000 0.292 211 G HA3 0.679 4.643 3.960 0.007 0.000 0.292 211 G C -1.333 173.684 174.900 0.195 0.000 1.375 211 G CA -0.555 44.765 45.100 0.367 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.636 121.317 120.570 0.186 0.000 2.498 212 I HA 0.256 4.430 4.170 0.007 0.000 0.290 212 I C -0.026 176.233 176.117 0.237 0.000 1.032 212 I CA -1.079 60.320 61.300 0.165 0.000 1.073 212 I CB 2.429 40.487 38.000 0.097 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 5.103 125.178 119.914 0.268 0.000 2.493 213 V HA -0.024 4.100 4.120 0.007 0.000 0.292 213 V C 0.831 176.983 176.094 0.096 0.000 1.016 213 V CA 0.772 63.209 62.300 0.228 0.000 1.097 213 V CB 0.734 32.692 31.823 0.226 0.000 0.947 213 V HN 0.976 nan 8.190 nan 0.000 0.479 214 S N 5.131 120.779 115.700 -0.088 0.000 3.066 214 S HA 0.349 4.824 4.470 0.007 0.000 0.235 214 S C -0.001 174.712 174.600 0.188 0.000 0.995 214 S CA 0.064 58.350 58.200 0.143 0.000 0.835 214 S CB 0.527 63.795 63.200 0.114 0.000 0.814 214 S HN 0.884 nan 8.310 nan 0.000 0.594 215 W N -0.260 120.870 121.300 -0.284 0.000 2.895 215 W HA 0.609 5.278 4.660 0.016 0.000 0.377 215 W C -0.547 175.777 176.519 -0.326 0.000 1.191 215 W CA -0.461 56.719 57.345 -0.276 0.000 1.179 215 W CB 0.296 29.592 29.460 -0.274 0.000 1.469 215 W HN 0.602 nan 8.180 nan 0.000 0.577 216 G N 0.339 109.173 108.800 0.057 0.000 2.328 216 G HA2 0.437 4.401 3.960 0.007 0.000 0.295 216 G HA3 0.437 4.401 3.960 0.007 0.000 0.295 216 G C -1.830 173.212 174.900 0.238 0.000 1.413 216 G CA -0.642 44.399 45.100 -0.099 0.000 0.817 216 G HN 0.537 nan 8.290 nan 0.000 0.546 220 c N 0.834 119.469 118.600 0.060 0.000 3.471 220 c HA 0.808 5.382 4.570 0.007 0.000 0.191 220 c C -0.567 173.553 174.090 0.049 0.000 1.480 220 c CA -0.722 55.639 56.329 0.052 0.000 1.281 220 c CB -0.680 41.852 42.510 0.036 0.000 1.898 220 c HN 0.640 nan 8.230 nan 0.000 0.533 221 Q N 0.310 120.139 119.800 0.049 0.000 2.896 221 Q HA 0.132 4.476 4.340 0.007 0.000 0.241 221 Q C -1.064 174.952 176.000 0.026 0.000 0.999 221 Q CA -0.364 55.459 55.803 0.034 0.000 0.912 221 Q CB 0.851 29.610 28.738 0.035 0.000 2.012 221 Q HN 0.638 nan 8.270 nan 0.000 0.489 222 K N 1.880 122.289 120.400 0.015 0.000 2.484 222 K HA 0.042 4.366 4.320 0.007 0.000 0.280 222 K C 0.108 176.695 176.600 -0.022 0.000 1.013 222 K CA 0.515 56.806 56.287 0.007 0.000 1.029 222 K CB 0.205 32.707 32.500 0.003 0.000 0.902 222 K HN 0.583 nan 8.250 nan 0.000 0.481 223 N N 2.239 120.921 118.700 -0.029 0.000 2.753 223 N HA -0.156 4.588 4.740 0.007 0.000 0.251 223 N C -1.266 174.131 175.510 -0.188 0.000 1.097 223 N CA 1.026 54.024 53.050 -0.086 0.000 0.786 223 N CB -0.440 37.997 38.487 -0.084 0.000 1.137 223 N HN 0.566 nan 8.380 nan 0.000 0.566 224 K N -0.046 120.282 120.400 -0.120 0.000 2.842 224 K HA 0.315 4.639 4.320 0.007 0.000 0.176 224 K C -2.409 174.229 176.600 0.063 0.000 1.080 224 K CA -1.185 55.020 56.287 -0.137 0.000 0.954 224 K CB 1.951 34.438 32.500 -0.021 0.000 1.203 224 K HN 0.143 nan 8.250 nan 0.000 0.611 225 P HA 0.066 nan 4.420 nan 0.000 0.274 225 P C 0.464 177.807 177.300 0.071 0.000 1.256 225 P CA -0.190 62.972 63.100 0.103 0.000 0.795 225 P CB 0.779 32.531 31.700 0.086 0.000 1.038 226 G N -0.201 108.604 108.800 0.010 0.000 2.491 226 G HA2 0.369 4.333 3.960 0.007 0.000 0.238 226 G HA3 0.369 4.333 3.960 0.007 0.000 0.238 226 G C -0.519 174.003 174.900 -0.631 0.000 1.277 226 G CA -0.274 44.647 45.100 -0.298 0.000 0.851 226 G HN 0.339 nan 8.290 nan 0.000 0.573 227 V N 2.123 121.314 119.914 -1.205 0.000 2.513 227 V HA 0.489 4.613 4.120 0.007 0.000 0.299 227 V C -0.974 174.274 176.094 -1.409 0.000 1.035 227 V CA -0.668 60.856 62.300 -1.292 0.000 0.889 227 V CB 1.182 31.794 31.823 -2.017 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.440 228 Y N 0.652 120.509 120.300 -0.739 0.000 2.462 228 Y HA 0.481 5.034 4.550 0.004 0.000 0.346 228 Y C 0.750 176.328 175.900 -0.536 0.000 0.976 228 Y CA -0.848 56.826 58.100 -0.710 0.000 1.044 228 Y CB 1.979 39.723 38.460 -1.193 0.000 1.230 228 Y HN 0.564 nan 8.280 nan 0.000 0.455 229 T N 2.663 117.174 114.554 -0.071 0.000 2.888 229 T HA 0.051 4.405 4.350 0.007 0.000 0.301 229 T C 0.082 174.921 174.700 0.233 0.000 1.001 229 T CA -0.426 61.719 62.100 0.076 0.000 1.147 229 T CB 0.165 69.062 68.868 0.048 0.000 0.931 229 T HN 0.395 nan 8.240 nan 0.000 0.541 230 K N 3.815 124.449 120.400 0.391 0.000 2.171 230 K HA 0.217 4.541 4.320 0.007 0.000 0.274 230 K C 1.024 177.905 176.600 0.469 0.000 1.110 230 K CA -0.319 56.287 56.287 0.532 0.000 0.952 230 K CB -0.180 32.574 32.500 0.423 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.204 123.372 119.914 0.424 0.000 2.469 231 V HA -0.350 3.774 4.120 0.007 0.000 0.251 231 V C 2.292 178.570 176.094 0.307 0.000 1.064 231 V CA 1.892 64.429 62.300 0.395 0.000 1.066 231 V CB -0.944 31.030 31.823 0.253 0.000 0.667 231 V HN 1.003 nan 8.190 nan 0.000 0.461 232 c N 0.414 119.118 118.600 0.174 0.000 2.410 232 c HA -0.097 4.477 4.570 0.007 0.000 0.281 232 c C 2.301 176.405 174.090 0.024 0.000 1.318 232 c CA 0.637 57.012 56.329 0.077 0.000 1.776 232 c CB -1.688 40.834 42.510 0.020 0.000 1.942 232 c HN 0.574 nan 8.230 nan 0.000 0.508 233 N N 0.275 118.941 118.700 -0.056 0.000 2.512 233 N HA -0.003 4.741 4.740 0.007 0.000 0.183 233 N C 0.771 176.018 175.510 -0.438 0.000 1.073 233 N CA 1.120 53.974 53.050 -0.326 0.000 0.911 233 N CB -0.416 37.716 38.487 -0.592 0.000 0.964 233 N HN 0.769 nan 8.380 nan 0.000 0.447 234 Y N -1.222 119.165 120.300 0.144 0.000 2.481 234 Y HA 0.268 4.821 4.550 0.005 0.000 0.247 234 Y C 1.789 177.856 175.900 0.278 0.000 1.151 234 Y CA -0.292 57.967 58.100 0.264 0.000 1.238 234 Y CB 0.219 38.870 38.460 0.318 0.000 1.179 234 Y HN -0.202 nan 8.280 nan 0.000 0.524 235 V N -0.786 119.273 119.914 0.240 0.000 2.343 235 V HA -0.302 3.822 4.120 0.007 0.000 0.247 235 V C 2.458 178.620 176.094 0.113 0.000 1.051 235 V CA 2.327 64.716 62.300 0.149 0.000 1.036 235 V CB -0.644 31.226 31.823 0.078 0.000 0.654 235 V HN 0.460 nan 8.190 nan 0.000 0.451 236 S N -1.239 114.535 115.700 0.123 0.000 2.359 236 S HA -0.289 4.185 4.470 0.007 0.000 0.224 236 S C 1.682 176.360 174.600 0.130 0.000 1.035 236 S CA 2.177 60.434 58.200 0.095 0.000 1.018 236 S CB -0.494 62.762 63.200 0.093 0.000 0.876 236 S HN 0.747 nan 8.310 nan 0.000 0.448 237 W N 1.751 123.087 121.300 0.059 0.000 2.358 237 W HA -0.021 4.642 4.660 0.006 0.000 0.303 237 W C 1.733 178.252 176.519 0.001 0.000 1.208 237 W CA 1.369 58.750 57.345 0.060 0.000 1.274 237 W CB -0.552 29.021 29.460 0.188 0.000 1.138 237 W HN 0.315 nan 8.180 nan 0.000 0.515 238 I N 0.971 121.475 120.570 -0.111 0.000 2.179 238 I HA -0.357 3.817 4.170 0.007 0.000 0.242 238 I C 2.464 178.297 176.117 -0.473 0.000 1.088 238 I CA 1.853 62.876 61.300 -0.461 0.000 1.357 238 I CB -0.633 37.283 38.000 -0.141 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.294 120.544 120.400 -0.251 0.000 2.057 239 K HA -0.216 4.108 4.320 0.007 0.000 0.207 239 K C 2.197 178.639 176.600 -0.264 0.000 1.049 239 K CA 1.436 57.586 56.287 -0.229 0.000 0.931 239 K CB -0.188 32.243 32.500 -0.115 0.000 0.714 239 K HN 0.378 nan 8.250 nan 0.000 0.440 240 Q N -0.120 119.542 119.800 -0.229 0.000 2.119 240 Q HA -0.102 4.242 4.340 0.007 0.000 0.201 240 Q C 2.048 177.872 176.000 -0.293 0.000 0.972 240 Q CA 1.622 57.309 55.803 -0.194 0.000 0.847 240 Q CB 0.015 28.693 28.738 -0.100 0.000 0.903 240 Q HN 0.289 nan 8.270 nan 0.000 0.433 241 T N 1.127 115.377 114.554 -0.507 0.000 2.708 241 T HA -0.111 4.243 4.350 0.007 0.000 0.266 241 T C 1.832 176.168 174.700 -0.606 0.000 1.037 241 T CA 0.989 62.729 62.100 -0.601 0.000 1.146 241 T CB -0.190 68.067 68.868 -1.017 0.000 0.865 241 T HN 0.204 nan 8.240 nan 0.000 0.435 242 I N 1.419 121.499 120.570 -0.817 0.000 2.264 242 I HA -0.204 3.970 4.170 0.007 0.000 0.248 242 I C 2.844 178.766 176.117 -0.324 0.000 1.111 242 I CA 1.113 61.888 61.300 -0.875 0.000 1.382 242 I CB -0.443 37.009 38.000 -0.914 0.000 1.060 242 I HN 0.197 nan 8.210 nan 0.000 0.418 243 A N -0.745 121.926 122.820 -0.248 0.000 2.070 243 A HA -0.116 4.208 4.320 0.007 0.000 0.220 243 A C 2.188 179.736 177.584 -0.060 0.000 1.159 243 A CA 1.777 53.745 52.037 -0.116 0.000 0.656 243 A CB -0.257 18.680 19.000 -0.105 0.000 0.800 243 A HN 0.383 nan 8.150 nan 0.000 0.453 244 S N -0.555 115.101 115.700 -0.074 0.000 2.730 244 S HA 0.238 4.712 4.470 0.007 0.000 0.244 244 S C 0.136 174.754 174.600 0.031 0.000 1.022 244 S CA -0.619 57.569 58.200 -0.020 0.000 1.014 244 S CB 0.011 63.191 63.200 -0.034 0.000 0.963 244 S HN 0.583 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.754 118.700 0.090 0.000 1.763 245 N HA 0.000 4.744 4.740 0.007 0.000 0.220 245 N CA 0.000 53.188 53.050 0.229 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