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 3nkk_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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.238 124.152 119.914 0.000 0.000 2.427 17 V HA 0.678 4.798 4.120 -0.001 0.000 0.286 17 V C 1.149 177.247 176.094 0.006 0.000 1.034 17 V CA 0.582 62.880 62.300 -0.004 0.000 0.893 17 V CB 1.274 33.099 31.823 0.004 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.612 112.410 108.800 -0.004 0.000 2.160 18 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.251 18 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.251 18 G C 0.484 175.396 174.900 0.020 0.000 1.008 18 G CA 0.237 45.335 45.100 -0.004 0.000 0.724 18 G HN 1.275 nan 8.290 nan 0.000 0.514 19 G N -0.666 108.149 108.800 0.025 0.000 2.641 19 G HA2 0.852 4.812 3.960 -0.001 0.000 0.239 19 G HA3 0.852 4.812 3.960 -0.001 0.000 0.239 19 G C -0.292 174.682 174.900 0.123 0.000 1.402 19 G CA -0.324 44.809 45.100 0.056 0.000 1.046 19 G HN 1.357 nan 8.290 nan 0.000 0.565 20 Y N -3.241 117.037 120.300 -0.037 0.000 2.588 20 Y HA 0.671 5.220 4.550 -0.001 0.000 0.343 20 Y C -0.215 175.656 175.900 -0.049 0.000 1.065 20 Y CA -1.438 56.639 58.100 -0.037 0.000 1.038 20 Y CB 0.579 39.021 38.460 -0.031 0.000 1.297 20 Y HN 0.402 nan 8.280 nan 0.000 0.467 21 T N 1.830 116.411 114.554 0.046 0.000 2.799 21 T HA 0.078 4.428 4.350 -0.001 0.000 0.296 21 T C 0.831 175.513 174.700 -0.031 0.000 0.947 21 T CA -0.176 61.900 62.100 -0.041 0.000 1.141 21 T CB 0.196 69.076 68.868 0.020 0.000 0.891 21 T HN 0.924 nan 8.240 nan 0.000 0.533 22 c N 2.774 121.258 118.600 -0.194 0.000 2.429 22 c HA 0.331 4.901 4.570 -0.001 0.000 0.277 22 c C 1.701 175.791 174.090 0.000 0.000 1.262 22 c CA 0.467 56.706 56.329 -0.150 0.000 1.733 22 c CB -1.631 40.735 42.510 -0.239 0.000 2.010 22 c HN 1.248 nan 8.230 nan 0.000 0.483 23 G N -0.669 108.119 108.800 -0.019 0.000 2.770 23 G HA2 0.400 4.359 3.960 -0.001 0.000 0.686 23 G HA3 0.400 4.359 3.960 -0.001 0.000 0.686 23 G C -0.497 174.395 174.900 -0.013 0.000 1.180 23 G CA -0.487 44.616 45.100 0.004 0.000 0.767 23 G HN 1.039 nan 8.290 nan 0.000 0.646 24 A N 1.404 124.228 122.820 0.006 0.000 2.545 24 A HA 0.550 4.869 4.320 -0.001 0.000 0.253 24 A C 1.360 178.945 177.584 0.002 0.000 1.074 24 A CA 1.187 53.233 52.037 0.014 0.000 0.760 24 A CB -0.576 18.439 19.000 0.026 0.000 1.005 24 A HN 2.178 nan 8.150 nan 0.000 0.506 25 N N 0.304 119.001 118.700 -0.004 0.000 2.741 25 N HA -0.231 4.509 4.740 -0.001 0.000 0.251 25 N C 0.761 176.248 175.510 -0.039 0.000 1.112 25 N CA 1.257 54.297 53.050 -0.016 0.000 0.750 25 N CB -1.638 36.851 38.487 0.004 0.000 1.119 25 N HN 0.955 nan 8.380 nan 0.000 0.561 26 T N -4.026 110.495 114.554 -0.055 0.000 3.113 26 T HA 0.205 4.554 4.350 -0.001 0.000 0.256 26 T C 0.536 175.173 174.700 -0.104 0.000 1.131 26 T CA 0.430 62.500 62.100 -0.049 0.000 1.074 26 T CB 0.420 69.275 68.868 -0.022 0.000 0.944 26 T HN 0.058 nan 8.240 nan 0.000 0.516 27 V N 3.572 123.360 119.914 -0.209 0.000 2.313 27 V HA 0.314 4.434 4.120 -0.001 0.000 0.262 27 V C -1.751 174.016 176.094 -0.545 0.000 1.011 27 V CA -1.593 60.430 62.300 -0.461 0.000 0.858 27 V CB 1.231 32.757 31.823 -0.495 0.000 1.104 27 V HN 0.185 nan 8.190 nan 0.000 0.456 28 P HA -0.079 nan 4.420 nan 0.000 0.233 28 P C 0.947 178.205 177.300 -0.070 0.000 1.167 28 P CA 0.823 63.845 63.100 -0.130 0.000 0.770 28 P CB 0.088 31.786 31.700 -0.003 0.000 0.837 29 Y N -1.201 119.125 120.300 0.044 0.000 2.482 29 Y HA 0.357 4.907 4.550 -0.001 0.000 0.270 29 Y C 1.155 177.095 175.900 0.067 0.000 1.152 29 Y CA -1.016 57.116 58.100 0.054 0.000 1.292 29 Y CB -1.284 37.203 38.460 0.046 0.000 1.070 29 Y HN -0.155 nan 8.280 nan 0.000 0.528 30 Q N 2.832 122.501 119.800 -0.219 0.000 2.297 30 Q HA 0.403 4.742 4.340 -0.001 0.000 0.267 30 Q C -0.419 175.667 176.000 0.144 0.000 1.006 30 Q CA -0.456 55.330 55.803 -0.029 0.000 0.896 30 Q CB 1.132 29.747 28.738 -0.205 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.109 121.149 119.914 0.211 0.000 2.919 31 V HA 0.813 4.932 4.120 -0.001 0.000 0.316 31 V C -0.530 175.742 176.094 0.297 0.000 1.077 31 V CA -0.773 61.658 62.300 0.218 0.000 0.977 31 V CB 1.961 33.857 31.823 0.122 0.000 1.039 31 V HN 0.732 nan 8.190 nan 0.000 0.441 32 S N 2.776 118.554 115.700 0.131 0.000 2.451 32 S HA 0.685 5.154 4.470 -0.001 0.000 0.301 32 S C -0.634 173.869 174.600 -0.161 0.000 1.116 32 S CA -0.750 57.448 58.200 -0.003 0.000 1.093 32 S CB 0.478 63.464 63.200 -0.356 0.000 1.017 32 S HN 0.762 nan 8.310 nan 0.000 0.482 33 L N 5.379 126.381 121.223 -0.369 0.000 2.276 33 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 33 L C 0.697 177.163 176.870 -0.673 0.000 1.061 33 L CA -0.622 53.874 54.840 -0.573 0.000 0.807 33 L CB 0.772 42.300 42.059 -0.886 0.000 1.177 33 L HN 0.664 nan 8.230 nan 0.000 0.429 38 G N 0.529 109.046 108.800 -0.472 0.000 2.213 38 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.226 38 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.226 38 G C -0.204 174.628 174.900 -0.115 0.000 0.992 38 G CA 0.618 45.562 45.100 -0.260 0.000 0.632 38 G HN 1.958 nan 8.290 nan 0.000 0.511 39 Y N -2.465 117.811 120.300 -0.039 0.000 2.687 39 Y HA 0.661 5.210 4.550 -0.001 0.000 0.338 39 Y C -0.420 175.490 175.900 0.015 0.000 1.189 39 Y CA -1.367 56.716 58.100 -0.028 0.000 1.097 39 Y CB 0.015 38.460 38.460 -0.025 0.000 1.342 39 Y HN 0.459 nan 8.280 nan 0.000 0.461 40 H N 2.520 121.606 119.070 0.026 0.000 2.964 40 H HA 0.304 4.859 4.556 -0.001 0.000 0.328 40 H C -0.027 175.405 175.328 0.174 0.000 1.030 40 H CA 0.623 56.629 56.048 -0.070 0.000 1.445 40 H CB 0.531 30.180 29.762 -0.188 0.000 1.449 40 H HN 0.675 nan 8.280 nan 0.000 0.581 41 F N 0.991 120.577 119.950 -0.606 0.000 2.880 41 F HA 0.440 4.966 4.527 -0.001 0.000 0.346 41 F C -0.646 174.913 175.800 -0.402 0.000 1.054 41 F CA -0.714 57.087 58.000 -0.332 0.000 1.151 41 F CB 0.014 38.989 39.000 -0.040 0.000 1.066 41 F HN 0.485 nan 8.300 nan 0.000 0.566 42 c N 0.670 118.566 118.600 -1.174 0.000 3.307 42 c HA 0.725 5.294 4.570 -0.001 0.000 0.333 42 c C 0.650 174.553 174.090 -0.312 0.000 1.291 42 c CA -0.596 55.408 56.329 -0.542 0.000 1.273 42 c CB 1.107 43.339 42.510 -0.464 0.000 1.580 42 c HN 0.714 nan 8.230 nan 0.000 0.481 43 G N 0.183 109.006 108.800 0.039 0.000 2.535 43 G HA2 0.799 4.758 3.960 -0.001 0.000 0.303 43 G HA3 0.799 4.758 3.960 -0.001 0.000 0.303 43 G C -0.130 174.804 174.900 0.057 0.000 1.237 43 G CA 0.287 45.487 45.100 0.166 0.000 0.986 43 G HN 1.483 nan 8.290 nan 0.000 0.494 44 G N -1.983 106.885 108.800 0.114 0.000 2.495 44 G HA2 0.515 4.474 3.960 -0.001 0.000 0.294 44 G HA3 0.515 4.474 3.960 -0.001 0.000 0.294 44 G C -1.406 173.588 174.900 0.157 0.000 1.397 44 G CA -0.313 44.848 45.100 0.101 0.000 0.790 44 G HN 0.891 nan 8.290 nan 0.000 0.486 45 S N -0.495 115.302 115.700 0.162 0.000 2.594 45 S HA 0.499 4.968 4.470 -0.001 0.000 0.296 45 S C -0.741 173.968 174.600 0.181 0.000 1.124 45 S CA -0.481 57.847 58.200 0.214 0.000 1.011 45 S CB 1.660 64.969 63.200 0.182 0.000 1.016 45 S HN 0.751 nan 8.310 nan 0.000 0.485 46 L N 4.976 126.322 121.223 0.205 0.000 2.361 46 L HA 0.416 4.755 4.340 -0.001 0.000 0.278 46 L C 0.593 177.552 176.870 0.148 0.000 1.113 46 L CA 0.375 55.316 54.840 0.169 0.000 0.849 46 L CB 0.119 42.276 42.059 0.162 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.904 121.557 120.570 0.139 0.000 4.187 47 I HA 0.442 4.611 4.170 -0.001 0.000 0.326 47 I C -0.031 176.144 176.117 0.098 0.000 1.302 47 I CA -0.188 61.171 61.300 0.098 0.000 1.196 47 I CB 0.078 38.121 38.000 0.072 0.000 1.095 47 I HN 0.667 nan 8.210 nan 0.000 0.411 48 N N 0.108 118.894 118.700 0.143 0.000 3.277 48 N HA 0.111 4.851 4.740 -0.001 0.000 0.278 48 N C 0.434 176.026 175.510 0.137 0.000 1.544 48 N CA -0.023 53.106 53.050 0.131 0.000 0.869 48 N CB 0.534 39.100 38.487 0.132 0.000 1.584 48 N HN -0.085 nan 8.380 nan 0.000 0.564 49 S N -1.448 114.318 115.700 0.109 0.000 2.469 49 S HA -0.132 4.338 4.470 -0.001 0.000 0.238 49 S C 0.751 175.382 174.600 0.052 0.000 0.998 49 S CA 1.136 59.380 58.200 0.074 0.000 0.957 49 S CB -0.489 62.743 63.200 0.054 0.000 0.764 49 S HN 0.630 nan 8.310 nan 0.000 0.514 50 Q N -1.274 118.573 119.800 0.080 0.000 2.189 50 Q HA 0.296 4.636 4.340 -0.001 0.000 0.223 50 Q C -1.159 174.685 176.000 -0.259 0.000 0.828 50 Q CA -0.195 55.553 55.803 -0.091 0.000 0.967 50 Q CB 0.643 29.304 28.738 -0.128 0.000 1.139 50 Q HN 0.625 nan 8.270 nan 0.000 0.497 51 W N 0.193 121.497 121.300 0.007 0.000 2.998 51 W HA 0.541 5.200 4.660 -0.001 0.000 0.335 51 W C -0.961 175.569 176.519 0.018 0.000 1.110 51 W CA -0.629 56.717 57.345 0.002 0.000 1.230 51 W CB 1.482 30.930 29.460 -0.021 0.000 1.405 51 W HN -0.360 nan 8.180 nan 0.000 0.493 52 V N 3.459 123.538 119.914 0.274 0.000 2.680 52 V HA 0.577 4.697 4.120 -0.001 0.000 0.309 52 V C -0.883 175.334 176.094 0.204 0.000 1.052 52 V CA -1.161 61.254 62.300 0.191 0.000 0.908 52 V CB 1.902 33.794 31.823 0.115 0.000 1.001 52 V HN 0.317 nan 8.190 nan 0.000 0.431 53 V N 3.936 123.946 119.914 0.161 0.000 2.513 53 V HA 0.842 4.961 4.120 -0.001 0.000 0.299 53 V C -0.038 176.123 176.094 0.112 0.000 1.035 53 V CA 0.429 62.817 62.300 0.146 0.000 0.889 53 V CB 1.959 33.863 31.823 0.135 0.000 0.988 53 V HN 1.030 nan 8.190 nan 0.000 0.440 54 S N 4.385 120.139 115.700 0.090 0.000 2.840 54 S HA 0.886 5.355 4.470 -0.001 0.000 0.307 54 S C -0.412 174.183 174.600 -0.007 0.000 1.180 54 S CA -0.013 58.209 58.200 0.038 0.000 0.846 54 S CB 1.724 64.933 63.200 0.015 0.000 1.233 54 S HN 1.418 nan 8.310 nan 0.000 0.548 55 A N 0.644 123.412 122.820 -0.087 0.000 2.327 55 A HA 0.716 5.035 4.320 -0.001 0.000 0.283 55 A C 1.233 178.685 177.584 -0.221 0.000 1.127 55 A CA 0.189 52.127 52.037 -0.165 0.000 0.810 55 A CB 0.226 19.046 19.000 -0.301 0.000 1.066 55 A HN 1.338 nan 8.150 nan 0.000 0.492 56 A N 1.093 123.718 122.820 -0.326 0.000 1.978 56 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 56 A C 1.749 179.103 177.584 -0.382 0.000 1.170 56 A CA 1.816 53.532 52.037 -0.535 0.000 0.636 56 A CB -0.997 17.209 19.000 -1.323 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.448 57 H N -2.104 116.835 119.070 -0.219 0.000 2.559 57 H HA -0.009 4.547 4.556 -0.001 0.000 0.273 57 H C 1.296 176.690 175.328 0.110 0.000 1.000 57 H CA 1.195 57.275 56.048 0.054 0.000 1.195 57 H CB -0.626 29.225 29.762 0.149 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 1.054 119.545 118.600 -0.182 0.000 2.626 58 c HA 0.051 4.621 4.570 -0.001 0.000 0.266 58 c C 0.883 175.061 174.090 0.147 0.000 1.317 58 c CA -0.667 55.681 56.329 0.031 0.000 1.716 58 c CB -2.171 40.322 42.510 -0.029 0.000 1.819 58 c HN 0.582 nan 8.230 nan 0.000 0.578 59 Y N 4.229 124.542 120.300 0.022 0.000 2.717 59 Y HA 0.336 4.886 4.550 -0.001 0.000 0.330 59 Y C 0.419 176.318 175.900 -0.002 0.000 1.217 59 Y CA 0.387 58.504 58.100 0.028 0.000 1.506 59 Y CB -0.006 38.463 38.460 0.014 0.000 1.268 59 Y HN 0.510 nan 8.280 nan 0.000 0.561 60 K N 2.572 122.295 120.400 -1.129 0.000 2.615 60 K HA 0.594 4.914 4.320 -0.001 0.000 0.291 60 K C -1.289 174.818 176.600 -0.821 0.000 1.017 60 K CA -0.700 54.902 56.287 -1.143 0.000 0.882 60 K CB 0.665 32.754 32.500 -0.686 0.000 1.522 60 K HN 0.581 nan 8.250 nan 0.000 0.412 61 S N -0.698 114.699 115.700 -0.505 0.000 2.669 61 S HA 0.588 5.058 4.470 -0.001 0.000 0.270 61 S C 0.889 175.373 174.600 -0.193 0.000 1.225 61 S CA 0.037 58.104 58.200 -0.222 0.000 0.991 61 S CB 0.727 63.869 63.200 -0.098 0.000 0.987 61 S HN 1.701 nan 8.310 nan 0.000 0.552 62 G N 0.263 108.994 108.800 -0.117 0.000 2.225 62 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.264 62 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.264 62 G C -0.193 174.642 174.900 -0.109 0.000 1.060 62 G CA 0.070 45.104 45.100 -0.111 0.000 0.833 62 G HN 0.787 nan 8.290 nan 0.000 0.498 63 I N 0.118 120.648 120.570 -0.067 0.000 2.395 63 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 63 I C 0.691 176.780 176.117 -0.046 0.000 1.023 63 I CA -0.215 61.078 61.300 -0.010 0.000 1.350 63 I CB 1.506 39.536 38.000 0.051 0.000 1.409 63 I HN 0.270 nan 8.210 nan 0.000 0.507 64 Q N 5.747 125.503 119.800 -0.073 0.000 2.307 64 Q HA 0.429 4.768 4.340 -0.001 0.000 0.262 64 Q C -1.377 174.558 176.000 -0.108 0.000 0.961 64 Q CA -0.714 55.029 55.803 -0.099 0.000 0.882 64 Q CB 1.973 30.618 28.738 -0.155 0.000 1.264 64 Q HN 0.493 nan 8.270 nan 0.000 0.446 65 V N 5.103 124.978 119.914 -0.065 0.000 2.461 65 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 65 V C -0.033 176.058 176.094 -0.004 0.000 1.047 65 V CA -0.199 62.074 62.300 -0.046 0.000 0.955 65 V CB 1.084 32.898 31.823 -0.016 0.000 0.988 65 V HN 0.719 nan 8.190 nan 0.000 0.471 66 R N 5.581 126.071 120.500 -0.016 0.000 2.275 66 R HA 0.599 4.938 4.340 -0.001 0.000 0.326 66 R C -0.863 175.508 176.300 0.118 0.000 0.973 66 R CA -0.475 55.678 56.100 0.088 0.000 0.854 66 R CB 1.195 31.449 30.300 -0.076 0.000 1.156 66 R HN 0.596 nan 8.270 nan 0.000 0.487 70 E N 0.530 120.831 120.200 0.167 0.000 2.301 70 E HA 0.365 4.714 4.350 -0.001 0.000 0.275 70 E C 0.067 176.849 176.600 0.304 0.000 1.030 70 E CA -0.208 56.314 56.400 0.203 0.000 0.852 70 E CB 2.572 32.351 29.700 0.131 0.000 1.060 70 E HN 0.219 nan 8.360 nan 0.000 0.401 71 D N 1.130 121.674 120.400 0.240 0.000 3.061 71 D HA -0.062 4.577 4.640 -0.001 0.000 0.243 71 D C 0.009 176.510 176.300 0.335 0.000 1.572 71 D CA -0.066 54.100 54.000 0.277 0.000 1.269 71 D CB 0.235 41.116 40.800 0.134 0.000 1.023 71 D HN 0.232 nan 8.370 nan 0.000 0.280 72 N N 1.161 119.967 118.700 0.177 0.000 2.405 72 N HA 0.042 4.781 4.740 -0.001 0.000 0.260 72 N C 1.165 176.690 175.510 0.024 0.000 1.152 72 N CA -0.004 53.121 53.050 0.125 0.000 0.948 72 N CB 0.492 39.027 38.487 0.080 0.000 1.111 72 N HN 0.423 nan 8.380 nan 0.000 0.485 73 I N 0.378 120.879 120.570 -0.115 0.000 3.176 73 I HA 0.043 4.212 4.170 -0.001 0.000 0.275 73 I C 0.657 176.688 176.117 -0.142 0.000 1.298 73 I CA 0.521 61.649 61.300 -0.287 0.000 1.445 73 I CB -0.086 37.488 38.000 -0.710 0.000 1.075 73 I HN 0.194 nan 8.210 nan 0.000 0.482 74 N N 0.816 119.480 118.700 -0.060 0.000 2.236 74 N HA 0.235 4.975 4.740 -0.001 0.000 0.196 74 N C -0.294 175.221 175.510 0.009 0.000 1.114 74 N CA 0.319 53.356 53.050 -0.022 0.000 0.859 74 N CB 1.443 39.927 38.487 -0.006 0.000 0.982 74 N HN 0.187 nan 8.380 nan 0.000 0.493 75 V N 1.036 120.964 119.914 0.023 0.000 2.638 75 V HA 0.314 4.433 4.120 -0.001 0.000 0.306 75 V C -0.061 176.064 176.094 0.053 0.000 1.052 75 V CA -0.909 61.413 62.300 0.036 0.000 0.885 75 V CB 2.683 34.525 31.823 0.032 0.000 0.999 75 V HN -0.305 nan 8.190 nan 0.000 0.424 76 V N 4.264 124.210 119.914 0.054 0.000 2.387 76 V HA 0.198 4.318 4.120 -0.001 0.000 0.260 76 V C 0.980 177.080 176.094 0.011 0.000 1.054 76 V CA 0.267 62.592 62.300 0.042 0.000 0.967 76 V CB 0.562 32.402 31.823 0.029 0.000 1.036 76 V HN 1.025 nan 8.190 nan 0.000 0.481 77 E N 3.427 123.631 120.200 0.007 0.000 2.460 77 E HA 0.272 4.621 4.350 -0.001 0.000 0.200 77 E C 1.617 178.209 176.600 -0.013 0.000 1.011 77 E CA 0.641 57.044 56.400 0.005 0.000 0.912 77 E CB 0.758 30.472 29.700 0.022 0.000 0.953 77 E HN 1.005 nan 8.360 nan 0.000 0.494 78 G N 1.301 110.078 108.800 -0.038 0.000 2.229 78 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.189 78 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.189 78 G C 0.620 175.483 174.900 -0.060 0.000 1.000 78 G CA -0.165 44.904 45.100 -0.053 0.000 0.663 78 G HN 0.115 nan 8.290 nan 0.000 0.493 79 N N 0.756 119.426 118.700 -0.050 0.000 2.187 79 N HA 0.181 4.920 4.740 -0.001 0.000 0.212 79 N C 0.093 175.568 175.510 -0.059 0.000 1.152 79 N CA 0.178 53.203 53.050 -0.042 0.000 0.872 79 N CB 0.743 39.223 38.487 -0.012 0.000 1.025 79 N HN 0.539 nan 8.380 nan 0.000 0.514 80 E N 1.086 121.216 120.200 -0.115 0.000 2.390 80 E HA 0.172 4.521 4.350 -0.001 0.000 0.261 80 E C -0.172 176.283 176.600 -0.242 0.000 1.076 80 E CA 0.340 56.642 56.400 -0.163 0.000 0.905 80 E CB 0.822 30.333 29.700 -0.315 0.000 0.984 80 E HN 0.064 nan 8.360 nan 0.000 0.427 81 Q N 1.486 121.210 119.800 -0.126 0.000 2.321 81 Q HA 0.407 4.747 4.340 -0.001 0.000 0.270 81 Q C -1.259 174.810 176.000 0.114 0.000 1.032 81 Q CA -0.665 55.080 55.803 -0.097 0.000 0.784 81 Q CB 1.353 30.078 28.738 -0.021 0.000 1.264 81 Q HN 0.358 nan 8.270 nan 0.000 0.448 82 F N 3.321 123.253 119.950 -0.030 0.000 2.388 82 F HA 0.547 5.073 4.527 -0.001 0.000 0.358 82 F C -0.121 175.655 175.800 -0.040 0.000 1.122 82 F CA -1.227 56.748 58.000 -0.040 0.000 1.056 82 F CB 0.679 39.653 39.000 -0.043 0.000 1.155 82 F HN 0.336 nan 8.300 nan 0.000 0.461 83 I N 2.123 122.773 120.570 0.134 0.000 2.512 83 I HA 0.244 4.414 4.170 -0.001 0.000 0.287 83 I C -0.125 175.993 176.117 0.001 0.000 1.069 83 I CA -0.521 60.807 61.300 0.046 0.000 1.056 83 I CB 2.046 40.056 38.000 0.017 0.000 1.229 83 I HN 0.315 nan 8.210 nan 0.000 0.429 84 S N 3.779 119.470 115.700 -0.015 0.000 2.572 84 S HA 0.447 4.917 4.470 -0.001 0.000 0.279 84 S C 0.411 174.977 174.600 -0.055 0.000 1.341 84 S CA -0.636 57.541 58.200 -0.038 0.000 1.043 84 S CB 1.163 64.341 63.200 -0.037 0.000 0.887 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 1.964 124.749 122.820 -0.058 0.000 2.440 85 A HA 0.374 4.693 4.320 -0.001 0.000 0.251 85 A C 1.272 178.811 177.584 -0.075 0.000 1.089 85 A CA -0.198 51.794 52.037 -0.074 0.000 0.779 85 A CB 0.091 19.063 19.000 -0.047 0.000 1.022 85 A HN 0.917 nan 8.150 nan 0.000 0.492 86 S N 1.323 116.956 115.700 -0.111 0.000 2.470 86 S HA 0.182 4.651 4.470 -0.001 0.000 0.222 86 S C 0.549 175.108 174.600 -0.067 0.000 1.024 86 S CA 0.715 58.860 58.200 -0.091 0.000 0.931 86 S CB -0.028 63.101 63.200 -0.117 0.000 0.791 86 S HN 0.791 nan 8.310 nan 0.000 0.513 87 K N 0.222 120.573 120.400 -0.082 0.000 2.557 87 K HA 0.495 4.814 4.320 -0.001 0.000 0.261 87 K C -1.851 174.762 176.600 0.023 0.000 0.932 87 K CA -0.334 55.943 56.287 -0.017 0.000 0.829 87 K CB 1.977 34.468 32.500 -0.015 0.000 1.358 87 K HN 0.109 nan 8.250 nan 0.000 0.430 88 S N 2.905 118.670 115.700 0.108 0.000 2.513 88 S HA 0.614 5.084 4.470 -0.001 0.000 0.299 88 S C -0.720 173.992 174.600 0.187 0.000 1.087 88 S CA -0.699 57.605 58.200 0.174 0.000 1.012 88 S CB 0.908 64.256 63.200 0.247 0.000 1.044 88 S HN 0.462 nan 8.310 nan 0.000 0.485 89 I N 2.660 123.366 120.570 0.228 0.000 2.493 89 I HA 0.281 4.450 4.170 -0.001 0.000 0.279 89 I C -0.661 175.621 176.117 0.275 0.000 1.045 89 I CA -0.677 60.762 61.300 0.232 0.000 1.106 89 I CB 1.494 39.646 38.000 0.253 0.000 1.216 89 I HN 0.257 nan 8.210 nan 0.000 0.459 90 V N 5.121 125.126 119.914 0.152 0.000 2.686 90 V HA 0.037 4.157 4.120 -0.001 0.000 0.295 90 V C 0.820 176.994 176.094 0.133 0.000 1.055 90 V CA -0.277 62.081 62.300 0.096 0.000 1.050 90 V CB 0.728 32.526 31.823 -0.043 0.000 0.984 90 V HN 0.601 nan 8.190 nan 0.000 0.482 91 H N 8.000 127.018 119.070 -0.087 0.000 3.064 91 H HA 0.002 4.558 4.556 -0.001 0.000 0.329 91 H C -1.395 173.847 175.328 -0.142 0.000 1.020 91 H CA -0.853 54.965 56.048 -0.383 0.000 1.402 91 H CB 1.508 30.886 29.762 -0.641 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA -0.090 nan 4.420 nan 0.000 0.219 92 P C 0.701 178.017 177.300 0.026 0.000 1.146 92 P CA 0.947 63.959 63.100 -0.147 0.000 0.808 92 P CB 0.404 31.987 31.700 -0.194 0.000 0.779 93 S N -2.014 113.826 115.700 0.232 0.000 2.568 93 S HA 0.077 4.547 4.470 -0.001 0.000 0.232 93 S C 0.293 175.000 174.600 0.180 0.000 0.975 93 S CA -0.605 57.718 58.200 0.206 0.000 0.949 93 S CB -0.801 62.523 63.200 0.207 0.000 0.829 93 S HN 0.104 nan 8.310 nan 0.000 0.479 94 Y N 4.143 124.486 120.300 0.072 0.000 2.717 94 Y HA 0.166 4.716 4.550 0.001 0.000 0.330 94 Y C 0.172 176.065 175.900 -0.012 0.000 1.217 94 Y CA -0.405 57.694 58.100 -0.002 0.000 1.506 94 Y CB 0.149 38.609 38.460 -0.000 0.000 1.268 94 Y HN 0.070 nan 8.280 nan 0.000 0.561 95 N N 3.774 122.141 118.700 -0.556 0.000 2.479 95 N HA 0.075 4.814 4.740 -0.001 0.000 0.261 95 N C 0.190 175.153 175.510 -0.913 0.000 0.979 95 N CA 0.263 52.962 53.050 -0.586 0.000 0.930 95 N CB 1.403 39.723 38.487 -0.279 0.000 1.172 95 N HN 0.769 nan 8.380 nan 0.000 0.499 96 S N 3.085 118.233 115.700 -0.921 0.000 2.481 96 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 96 S C 1.136 175.556 174.600 -0.301 0.000 0.996 96 S CA 0.415 58.246 58.200 -0.614 0.000 0.942 96 S CB 0.064 63.109 63.200 -0.257 0.000 0.768 96 S HN 0.503 nan 8.310 nan 0.000 0.520 97 N N 2.230 120.761 118.700 -0.280 0.000 2.173 97 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 97 N C 1.963 177.315 175.510 -0.263 0.000 1.025 97 N CA 2.066 54.984 53.050 -0.219 0.000 0.852 97 N CB -0.811 37.572 38.487 -0.172 0.000 0.998 97 N HN 0.794 nan 8.380 nan 0.000 0.427 98 T N -1.374 113.019 114.554 -0.269 0.000 3.065 98 T HA 0.245 4.594 4.350 -0.001 0.000 0.252 98 T C 1.092 175.597 174.700 -0.326 0.000 1.099 98 T CA -0.051 61.879 62.100 -0.284 0.000 1.063 98 T CB 0.018 68.772 68.868 -0.190 0.000 0.948 98 T HN 0.196 nan 8.240 nan 0.000 0.506 99 L N -0.193 120.874 121.223 -0.260 0.000 4.429 99 L HA -0.179 4.160 4.340 -0.001 0.000 0.422 99 L C 0.175 177.076 176.870 0.052 0.000 1.149 99 L CA 0.165 54.963 54.840 -0.070 0.000 0.972 99 L CB -2.475 39.487 42.059 -0.162 0.000 2.059 99 L HN 0.371 nan 8.230 nan 0.000 0.870 100 N N 2.254 120.941 118.700 -0.021 0.000 2.483 100 N HA 0.086 4.826 4.740 -0.001 0.000 0.264 100 N C 0.714 176.281 175.510 0.095 0.000 1.197 100 N CA 0.733 53.807 53.050 0.041 0.000 0.927 100 N CB 0.245 38.729 38.487 -0.005 0.000 1.065 100 N HN 0.254 nan 8.380 nan 0.000 0.461 101 N N 1.022 119.771 118.700 0.082 0.000 2.756 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.248 101 N C -1.299 174.174 175.510 -0.061 0.000 1.062 101 N CA 0.400 53.401 53.050 -0.082 0.000 0.696 101 N CB -1.124 37.226 38.487 -0.229 0.000 0.946 101 N HN 0.644 nan 8.380 nan 0.000 0.548 102 D N 1.359 121.769 120.400 0.018 0.000 2.551 102 D HA 0.441 5.080 4.640 -0.001 0.000 0.223 102 D C 0.062 176.249 176.300 -0.188 0.000 1.144 102 D CA 0.101 54.095 54.000 -0.010 0.000 1.025 102 D CB -0.194 40.723 40.800 0.195 0.000 1.085 102 D HN 0.507 nan 8.370 nan 0.000 0.506 103 I N 2.164 122.548 120.570 -0.311 0.000 2.918 103 I HA 0.460 4.630 4.170 -0.001 0.000 0.301 103 I C -1.671 174.393 176.117 -0.087 0.000 1.312 103 I CA -0.936 60.224 61.300 -0.234 0.000 1.007 103 I CB 1.513 39.249 38.000 -0.441 0.000 1.281 103 I HN 0.247 nan 8.210 nan 0.000 0.440 104 M N 6.272 125.927 119.600 0.091 0.000 2.490 104 M HA 0.505 4.985 4.480 -0.001 0.000 0.286 104 M C -2.407 174.052 176.300 0.265 0.000 1.185 104 M CA -0.747 54.692 55.300 0.232 0.000 0.912 104 M CB 2.025 34.686 32.600 0.101 0.000 1.744 104 M HN 0.393 nan 8.290 nan 0.000 0.494 105 L N 3.290 124.706 121.223 0.322 0.000 2.322 105 L HA 0.723 5.063 4.340 -0.001 0.000 0.279 105 L C -0.997 176.077 176.870 0.340 0.000 1.036 105 L CA -0.742 54.279 54.840 0.303 0.000 0.807 105 L CB 1.954 44.118 42.059 0.175 0.000 1.226 105 L HN 0.685 nan 8.230 nan 0.000 0.433 106 I N 2.970 123.727 120.570 0.312 0.000 2.466 106 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 106 I C -0.372 175.685 176.117 -0.101 0.000 1.026 106 I CA -0.602 60.770 61.300 0.121 0.000 1.078 106 I CB 1.983 40.026 38.000 0.072 0.000 1.249 106 I HN 0.492 nan 8.210 nan 0.000 0.429 107 K N 6.824 126.941 120.400 -0.473 0.000 2.156 107 K HA 0.581 4.900 4.320 -0.001 0.000 0.271 107 K C -0.921 175.385 176.600 -0.490 0.000 0.995 107 K CA -0.585 55.105 56.287 -0.995 0.000 0.890 107 K CB 1.099 32.761 32.500 -1.396 0.000 1.073 107 K HN 0.555 nan 8.250 nan 0.000 0.454 108 L N 4.747 125.712 121.223 -0.431 0.000 2.371 108 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 108 L C 1.372 178.119 176.870 -0.206 0.000 1.124 108 L CA -0.246 54.455 54.840 -0.231 0.000 0.816 108 L CB 0.939 42.905 42.059 -0.155 0.000 1.129 108 L HN 0.730 nan 8.230 nan 0.000 0.448 109 K N 0.805 121.126 120.400 -0.131 0.000 2.147 109 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 109 K C 0.493 177.044 176.600 -0.082 0.000 1.049 109 K CA 1.056 57.284 56.287 -0.099 0.000 0.936 109 K CB 0.089 32.550 32.500 -0.065 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -1.006 114.651 115.700 -0.072 0.000 2.595 110 S HA 0.647 5.117 4.470 -0.001 0.000 0.281 110 S C -0.787 173.782 174.600 -0.051 0.000 1.117 110 S CA -1.215 56.953 58.200 -0.052 0.000 0.873 110 S CB 2.053 65.234 63.200 -0.031 0.000 1.108 110 S HN 0.108 nan 8.310 nan 0.000 0.477 111 A N 1.260 124.059 122.820 -0.035 0.000 2.440 111 A HA 0.683 5.002 4.320 -0.001 0.000 0.251 111 A C 0.782 178.361 177.584 -0.009 0.000 1.089 111 A CA -0.085 51.940 52.037 -0.021 0.000 0.779 111 A CB -0.587 18.411 19.000 -0.004 0.000 1.022 111 A HN 1.676 nan 8.150 nan 0.000 0.492 112 A N 2.500 125.321 122.820 0.002 0.000 2.445 112 A HA 0.477 4.796 4.320 -0.001 0.000 0.242 112 A C 0.695 178.287 177.584 0.014 0.000 1.075 112 A CA -0.012 52.032 52.037 0.012 0.000 0.777 112 A CB -0.068 18.948 19.000 0.027 0.000 1.013 112 A HN 0.933 nan 8.150 nan 0.000 0.493 113 S N 1.813 117.518 115.700 0.008 0.000 2.416 113 S HA 0.369 4.839 4.470 -0.001 0.000 0.287 113 S C -0.068 174.541 174.600 0.015 0.000 1.139 113 S CA -0.247 57.958 58.200 0.008 0.000 1.058 113 S CB -0.182 63.017 63.200 -0.002 0.000 0.967 113 S HN 0.487 nan 8.310 nan 0.000 0.495 114 L N 4.753 125.990 121.223 0.022 0.000 2.349 114 L HA 0.457 4.797 4.340 -0.001 0.000 0.275 114 L C 0.347 177.231 176.870 0.024 0.000 1.115 114 L CA -0.439 54.419 54.840 0.030 0.000 0.820 114 L CB 0.258 42.340 42.059 0.038 0.000 1.135 114 L HN 0.702 nan 8.230 nan 0.000 0.445 115 N N -0.492 118.224 118.700 0.026 0.000 3.344 115 N HA 0.195 4.935 4.740 -0.001 0.000 0.296 115 N C -0.136 175.390 175.510 0.027 0.000 1.571 115 N CA -0.811 52.252 53.050 0.021 0.000 0.844 115 N CB 0.823 39.317 38.487 0.012 0.000 1.718 115 N HN 0.154 nan 8.380 nan 0.000 0.589 116 S N -1.070 114.643 115.700 0.022 0.000 2.474 116 S HA 0.032 4.502 4.470 -0.001 0.000 0.235 116 S C 1.179 175.793 174.600 0.024 0.000 0.997 116 S CA 0.749 58.964 58.200 0.025 0.000 0.949 116 S CB -0.386 62.826 63.200 0.020 0.000 0.766 116 S HN 0.421 nan 8.310 nan 0.000 0.517 117 R N -0.056 120.455 120.500 0.019 0.000 2.265 117 R HA 0.211 4.551 4.340 -0.001 0.000 0.194 117 R C -0.530 175.781 176.300 0.019 0.000 0.931 117 R CA 0.295 56.403 56.100 0.013 0.000 1.032 117 R CB 0.661 30.966 30.300 0.010 0.000 0.980 117 R HN 0.107 nan 8.270 nan 0.000 0.497 118 V N 1.120 121.052 119.914 0.030 0.000 2.419 118 V HA 0.646 4.765 4.120 -0.001 0.000 0.287 118 V C -0.818 175.312 176.094 0.060 0.000 1.017 118 V CA -0.771 61.555 62.300 0.044 0.000 0.844 118 V CB 1.422 33.268 31.823 0.038 0.000 1.011 118 V HN 0.185 nan 8.190 nan 0.000 0.429 119 A N 3.324 126.197 122.820 0.089 0.000 2.549 119 A HA 0.857 5.177 4.320 -0.001 0.000 0.297 119 A C -0.254 177.422 177.584 0.155 0.000 1.061 119 A CA -0.524 51.578 52.037 0.108 0.000 0.690 119 A CB 1.896 20.961 19.000 0.109 0.000 1.287 119 A HN 0.585 nan 8.150 nan 0.000 0.402 120 S N -0.026 115.748 115.700 0.124 0.000 2.593 120 S HA 0.490 4.960 4.470 -0.001 0.000 0.269 120 S C -0.110 174.550 174.600 0.100 0.000 1.334 120 S CA -0.015 58.257 58.200 0.119 0.000 1.015 120 S CB 0.774 64.022 63.200 0.080 0.000 0.912 120 S HN 0.801 nan 8.310 nan 0.000 0.541 121 I N 1.263 121.848 120.570 0.025 0.000 2.441 121 I HA 0.336 4.505 4.170 -0.001 0.000 0.295 121 I C -0.095 175.969 176.117 -0.089 0.000 0.994 121 I CA -0.034 61.181 61.300 -0.141 0.000 1.144 121 I CB 1.553 39.238 38.000 -0.525 0.000 1.314 121 I HN 0.506 nan 8.210 nan 0.000 0.445 122 S N 6.796 122.446 115.700 -0.083 0.000 2.560 122 S HA 0.352 4.822 4.470 -0.001 0.000 0.284 122 S C 0.015 174.584 174.600 -0.051 0.000 1.327 122 S CA -0.399 57.771 58.200 -0.050 0.000 1.055 122 S CB 0.117 63.292 63.200 -0.041 0.000 0.868 122 S HN 0.470 nan 8.310 nan 0.000 0.506 123 L N 4.584 125.793 121.223 -0.024 0.000 2.436 123 L HA 0.322 4.662 4.340 -0.001 0.000 0.265 123 L C -1.876 174.988 176.870 -0.009 0.000 1.168 123 L CA -1.993 52.843 54.840 -0.007 0.000 0.815 123 L CB 0.071 42.135 42.059 0.008 0.000 1.109 123 L HN 0.375 nan 8.230 nan 0.000 0.462 124 P HA 0.113 nan 4.420 nan 0.000 0.274 124 P C -0.569 176.728 177.300 -0.005 0.000 1.231 124 P CA -0.375 62.720 63.100 -0.008 0.000 0.790 124 P CB 0.739 32.436 31.700 -0.005 0.000 0.951 128 c N 2.156 120.726 118.600 -0.050 0.000 2.652 128 c HA 0.793 5.362 4.570 -0.001 0.000 0.412 128 c C 1.404 175.428 174.090 -0.109 0.000 1.294 128 c CA 0.214 56.496 56.329 -0.078 0.000 2.127 128 c CB -0.309 42.158 42.510 -0.071 0.000 2.691 128 c HN 1.095 nan 8.230 nan 0.000 0.615 129 A N 3.316 126.034 122.820 -0.171 0.000 2.327 129 A HA 0.595 4.915 4.320 -0.001 0.000 0.283 129 A C 0.399 177.860 177.584 -0.204 0.000 1.127 129 A CA -0.108 51.819 52.037 -0.185 0.000 0.810 129 A CB 0.336 19.202 19.000 -0.224 0.000 1.066 129 A HN 0.905 nan 8.150 nan 0.000 0.492 133 G N 0.639 109.404 108.800 -0.058 0.000 2.234 133 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.235 133 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.235 133 G C 0.552 175.419 174.900 -0.055 0.000 0.997 133 G CA 0.597 45.666 45.100 -0.051 0.000 0.623 133 G HN 1.772 nan 8.290 nan 0.000 0.514 134 T N 3.326 117.836 114.554 -0.073 0.000 2.902 134 T HA 0.405 4.755 4.350 -0.001 0.000 0.301 134 T C 0.327 174.988 174.700 -0.064 0.000 1.012 134 T CA 0.256 62.313 62.100 -0.073 0.000 1.151 134 T CB 1.134 69.941 68.868 -0.102 0.000 0.946 134 T HN 0.305 nan 8.240 nan 0.000 0.542 135 Q N 1.686 121.462 119.800 -0.041 0.000 2.286 135 Q HA 0.369 4.709 4.340 -0.001 0.000 0.257 135 Q C -0.465 175.523 176.000 -0.020 0.000 0.941 135 Q CA -0.115 55.675 55.803 -0.022 0.000 0.912 135 Q CB 1.103 29.842 28.738 0.001 0.000 1.192 135 Q HN 0.734 nan 8.270 nan 0.000 0.410 136 c N 1.935 120.528 118.600 -0.012 0.000 2.971 136 c HA 0.641 5.210 4.570 -0.001 0.000 0.310 136 c C -0.603 173.501 174.090 0.024 0.000 1.285 136 c CA -0.888 55.436 56.329 -0.009 0.000 1.593 136 c CB 1.515 44.001 42.510 -0.039 0.000 2.076 136 c HN 0.767 nan 8.230 nan 0.000 0.472 137 L N 2.178 123.422 121.223 0.036 0.000 2.325 137 L HA 0.739 5.079 4.340 -0.001 0.000 0.281 137 L C -0.888 176.002 176.870 0.034 0.000 1.004 137 L CA -0.035 54.841 54.840 0.060 0.000 0.823 137 L CB 0.498 42.615 42.059 0.097 0.000 1.236 137 L HN 0.588 nan 8.230 nan 0.000 0.415 138 I N 4.137 124.711 120.570 0.007 0.000 2.441 138 I HA 0.662 4.831 4.170 -0.001 0.000 0.295 138 I C -0.309 175.781 176.117 -0.045 0.000 0.994 138 I CA -0.381 60.914 61.300 -0.009 0.000 1.144 138 I CB 1.985 39.975 38.000 -0.016 0.000 1.314 138 I HN 0.733 nan 8.210 nan 0.000 0.445 139 S N 3.182 118.850 115.700 -0.053 0.000 2.579 139 S HA 1.002 5.471 4.470 -0.001 0.000 0.272 139 S C -0.555 173.940 174.600 -0.175 0.000 1.141 139 S CA -0.719 57.378 58.200 -0.172 0.000 0.843 139 S CB 2.463 65.521 63.200 -0.237 0.000 1.122 139 S HN 1.148 nan 8.310 nan 0.000 0.468 140 G N -0.188 108.417 108.800 -0.326 0.000 2.313 140 G HA2 0.389 4.348 3.960 -0.001 0.000 0.296 140 G HA3 0.389 4.348 3.960 -0.001 0.000 0.296 140 G C -1.446 173.233 174.900 -0.369 0.000 1.356 140 G CA -0.804 44.129 45.100 -0.278 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.552 141 W N 1.252 122.517 121.300 -0.059 0.000 3.067 141 W HA 0.403 5.062 4.660 -0.001 0.000 0.417 141 W C 1.037 177.589 176.519 0.055 0.000 1.029 141 W CA -0.133 57.137 57.345 -0.126 0.000 1.992 141 W CB 0.842 30.020 29.460 -0.470 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.141 110.104 108.800 0.273 0.000 2.621 142 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.271 142 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.271 142 G C 0.075 175.004 174.900 0.048 0.000 1.236 142 G CA -0.434 44.843 45.100 0.294 0.000 0.958 142 G HN -0.057 nan 8.290 nan 0.000 0.512 143 N N -0.674 117.897 118.700 -0.214 0.000 2.356 143 N HA -0.038 4.702 4.740 -0.001 0.000 0.252 143 N C 1.552 176.922 175.510 -0.233 0.000 1.241 143 N CA 0.814 53.520 53.050 -0.573 0.000 0.861 143 N CB 0.917 39.103 38.487 -0.502 0.000 1.075 143 N HN 0.492 nan 8.380 nan 0.000 0.461 144 T N -0.589 113.836 114.554 -0.214 0.000 3.069 144 T HA 0.208 4.558 4.350 -0.001 0.000 0.252 144 T C 0.267 174.917 174.700 -0.082 0.000 1.053 144 T CA 0.127 62.163 62.100 -0.106 0.000 0.964 144 T CB 0.191 69.016 68.868 -0.072 0.000 1.005 144 T HN 0.211 nan 8.240 nan 0.000 0.532 145 K N 1.772 122.109 120.400 -0.105 0.000 2.207 145 K HA 0.456 4.775 4.320 -0.001 0.000 0.255 145 K C 0.836 177.410 176.600 -0.044 0.000 0.941 145 K CA -0.200 56.049 56.287 -0.062 0.000 0.825 145 K CB 2.001 34.467 32.500 -0.058 0.000 1.119 145 K HN 0.222 nan 8.250 nan 0.000 0.430 146 S N -0.265 115.424 115.700 -0.019 0.000 2.486 146 S HA 0.075 4.544 4.470 -0.001 0.000 0.220 146 S C 0.513 175.115 174.600 0.004 0.000 1.011 146 S CA 0.003 58.202 58.200 -0.002 0.000 0.921 146 S CB 0.281 63.485 63.200 0.007 0.000 0.785 146 S HN 0.345 nan 8.310 nan 0.000 0.517 147 S N 0.967 116.667 115.700 -0.001 0.000 2.756 147 S HA 0.730 5.199 4.470 -0.001 0.000 0.303 147 S C 0.119 174.720 174.600 0.001 0.000 1.135 147 S CA -0.186 58.017 58.200 0.005 0.000 1.066 147 S CB 1.014 64.219 63.200 0.007 0.000 1.008 147 S HN 1.094 nan 8.310 nan 0.000 0.482 148 G N 2.324 111.127 108.800 0.005 0.000 2.526 148 G HA2 0.020 3.980 3.960 -0.001 0.000 0.250 148 G HA3 0.020 3.980 3.960 -0.001 0.000 0.250 148 G C -0.925 173.970 174.900 -0.008 0.000 1.289 148 G CA -0.657 44.446 45.100 0.006 0.000 0.947 148 G HN 0.790 nan 8.290 nan 0.000 0.517 149 T N -0.085 114.465 114.554 -0.006 0.000 3.071 149 T HA 0.689 5.038 4.350 -0.001 0.000 0.311 149 T C -0.692 173.990 174.700 -0.031 0.000 1.042 149 T CA 0.291 62.375 62.100 -0.027 0.000 1.028 149 T CB 1.636 70.559 68.868 0.091 0.000 1.068 149 T HN 1.549 nan 8.240 nan 0.000 0.451 150 S N 2.423 118.029 115.700 -0.156 0.000 2.649 150 S HA 0.587 5.057 4.470 -0.001 0.000 0.274 150 S C -1.868 172.615 174.600 -0.195 0.000 1.176 150 S CA -0.603 57.554 58.200 -0.072 0.000 0.988 150 S CB 0.528 63.705 63.200 -0.038 0.000 1.071 150 S HN 0.565 nan 8.310 nan 0.000 0.478 151 Y N 4.884 125.216 120.300 0.053 0.000 2.331 151 Y HA 0.492 5.042 4.550 -0.001 0.000 0.338 151 Y C -1.629 174.313 175.900 0.070 0.000 0.976 151 Y CA -1.524 56.619 58.100 0.071 0.000 1.137 151 Y CB 1.224 39.733 38.460 0.081 0.000 1.172 151 Y HN 0.506 nan 8.280 nan 0.000 0.478 152 P HA 0.155 nan 4.420 nan 0.000 0.276 152 P C -0.429 176.997 177.300 0.210 0.000 1.244 152 P CA -0.254 62.940 63.100 0.156 0.000 0.801 152 P CB 1.797 33.560 31.700 0.106 0.000 1.006 153 D N -0.518 119.982 120.400 0.167 0.000 2.216 153 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 153 D C 0.867 177.336 176.300 0.281 0.000 0.960 153 D CA 0.925 55.020 54.000 0.159 0.000 0.861 153 D CB 0.159 41.015 40.800 0.094 0.000 0.985 153 D HN 0.277 nan 8.370 nan 0.000 0.493 154 V N -0.257 119.800 119.914 0.239 0.000 2.973 154 V HA 0.413 4.532 4.120 -0.001 0.000 0.314 154 V C 0.067 176.198 176.094 0.061 0.000 1.066 154 V CA -1.215 61.226 62.300 0.234 0.000 1.021 154 V CB 1.679 33.560 31.823 0.098 0.000 1.076 154 V HN -0.115 nan 8.190 nan 0.000 0.462 155 L N 3.174 124.305 121.223 -0.153 0.000 2.410 155 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 155 L C 0.201 176.788 176.870 -0.471 0.000 1.152 155 L CA 0.569 54.962 54.840 -0.746 0.000 0.855 155 L CB -0.013 41.582 42.059 -0.773 0.000 1.129 155 L HN 0.750 nan 8.230 nan 0.000 0.463 156 K N 3.997 124.096 120.400 -0.500 0.000 2.156 156 K HA 0.549 4.869 4.320 -0.001 0.000 0.250 156 K C -1.062 175.270 176.600 -0.446 0.000 0.955 156 K CA -0.429 55.627 56.287 -0.384 0.000 0.855 156 K CB 1.688 34.039 32.500 -0.248 0.000 1.101 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.495 119.742 118.600 -0.589 0.000 2.802 157 c HA 0.673 5.243 4.570 -0.001 0.000 0.307 157 c C -1.134 172.640 174.090 -0.526 0.000 1.222 157 c CA -0.806 55.126 56.329 -0.661 0.000 1.580 157 c CB 1.467 43.331 42.510 -1.076 0.000 2.119 157 c HN 0.756 nan 8.230 nan 0.000 0.479 158 L N 2.647 123.769 121.223 -0.168 0.000 2.505 158 L HA 0.516 4.856 4.340 -0.001 0.000 0.266 158 L C -0.938 176.034 176.870 0.171 0.000 0.954 158 L CA -0.173 54.717 54.840 0.084 0.000 0.852 158 L CB 1.169 43.277 42.059 0.081 0.000 1.282 158 L HN 0.622 nan 8.230 nan 0.000 0.403 159 K N 4.019 124.584 120.400 0.274 0.000 2.227 159 K HA 0.850 5.170 4.320 -0.001 0.000 0.280 159 K C -0.842 175.908 176.600 0.249 0.000 1.041 159 K CA -0.274 56.139 56.287 0.211 0.000 0.905 159 K CB 1.481 34.093 32.500 0.186 0.000 1.068 159 K HN 0.729 nan 8.250 nan 0.000 0.470 160 A N 4.343 127.245 122.820 0.136 0.000 2.547 160 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 160 A C -2.826 174.702 177.584 -0.095 0.000 1.056 160 A CA -1.471 50.579 52.037 0.022 0.000 0.688 160 A CB 1.552 20.563 19.000 0.019 0.000 1.282 160 A HN 0.435 nan 8.150 nan 0.000 0.400 161 P HA 0.506 nan 4.420 nan 0.000 0.286 161 P C -0.478 176.751 177.300 -0.118 0.000 1.261 161 P CA -0.340 62.671 63.100 -0.147 0.000 0.821 161 P CB 0.877 32.481 31.700 -0.159 0.000 1.013 162 I N 2.180 122.709 120.570 -0.069 0.000 2.648 162 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 162 I C 0.868 176.977 176.117 -0.014 0.000 1.153 162 I CA -0.030 61.263 61.300 -0.012 0.000 1.426 162 I CB -0.022 37.901 38.000 -0.129 0.000 1.381 162 I HN 0.121 nan 8.210 nan 0.000 0.571 163 L N 5.147 126.399 121.223 0.048 0.000 2.375 163 L HA 0.327 4.666 4.340 -0.001 0.000 0.268 163 L C 0.662 177.557 176.870 0.042 0.000 1.058 163 L CA -0.672 54.183 54.840 0.026 0.000 0.803 163 L CB 1.468 43.548 42.059 0.035 0.000 1.212 163 L HN 0.691 nan 8.230 nan 0.000 0.451 164 S N -1.033 114.680 115.700 0.022 0.000 2.573 164 S HA -0.066 4.404 4.470 -0.001 0.000 0.277 164 S C 0.631 175.260 174.600 0.049 0.000 1.346 164 S CA -0.357 57.858 58.200 0.025 0.000 1.034 164 S CB 0.978 64.187 63.200 0.014 0.000 0.879 164 S HN 0.758 nan 8.310 nan 0.000 0.528 165 D N 1.682 122.112 120.400 0.050 0.000 2.149 165 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 165 D C 2.020 178.356 176.300 0.060 0.000 0.990 165 D CA 1.875 55.914 54.000 0.066 0.000 0.839 165 D CB -0.319 40.514 40.800 0.055 0.000 0.948 165 D HN 0.579 nan 8.370 nan 0.000 0.460 166 S N -1.214 114.511 115.700 0.042 0.000 2.356 166 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 166 S C 2.125 176.746 174.600 0.035 0.000 1.032 166 S CA 1.770 59.991 58.200 0.035 0.000 1.005 166 S CB -0.485 62.728 63.200 0.023 0.000 0.867 166 S HN 0.251 nan 8.310 nan 0.000 0.449 167 S N -0.041 115.678 115.700 0.031 0.000 2.382 167 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 167 S C 2.104 176.726 174.600 0.035 0.000 1.027 167 S CA 1.097 59.310 58.200 0.023 0.000 0.991 167 S CB -0.769 62.441 63.200 0.016 0.000 0.823 167 S HN 0.762 nan 8.310 nan 0.000 0.469 168 c N 1.927 120.568 118.600 0.068 0.000 2.453 168 c HA 0.013 4.582 4.570 -0.001 0.000 0.277 168 c C 2.481 176.658 174.090 0.145 0.000 1.262 168 c CA 0.849 57.246 56.329 0.115 0.000 1.718 168 c CB -1.017 41.569 42.510 0.127 0.000 2.031 168 c HN 0.531 nan 8.230 nan 0.000 0.480 169 K N 0.265 120.734 120.400 0.115 0.000 2.148 169 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 169 K C 2.350 179.002 176.600 0.087 0.000 1.050 169 K CA 1.501 57.860 56.287 0.119 0.000 0.942 169 K CB -0.319 32.236 32.500 0.091 0.000 0.724 169 K HN 0.500 nan 8.250 nan 0.000 0.446 170 S N 0.601 116.330 115.700 0.047 0.000 2.402 170 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 170 S C 1.994 176.577 174.600 -0.028 0.000 1.021 170 S CA 1.076 59.285 58.200 0.014 0.000 0.974 170 S CB -0.086 63.116 63.200 0.003 0.000 0.800 170 S HN 0.362 nan 8.310 nan 0.000 0.484 171 A N -0.439 122.339 122.820 -0.071 0.000 1.929 171 A HA 0.179 4.498 4.320 -0.001 0.000 0.216 171 A C 0.426 177.776 177.584 -0.390 0.000 1.176 171 A CA 0.793 52.666 52.037 -0.273 0.000 0.628 171 A CB -0.335 18.437 19.000 -0.380 0.000 0.816 171 A HN 0.628 nan 8.150 nan 0.000 0.444 172 Y N 0.118 120.457 120.300 0.065 0.000 2.562 172 Y HA 0.302 4.851 4.550 -0.002 0.000 0.363 172 Y C -2.610 173.357 175.900 0.112 0.000 0.991 172 Y CA -3.430 54.744 58.100 0.124 0.000 1.121 172 Y CB 0.462 39.046 38.460 0.206 0.000 1.159 172 Y HN 0.140 nan 8.280 nan 0.000 0.651 173 P HA 0.059 nan 4.420 nan 0.000 0.265 173 P C 1.077 178.453 177.300 0.128 0.000 1.193 173 P CA 1.409 64.582 63.100 0.123 0.000 0.765 173 P CB 1.062 32.806 31.700 0.073 0.000 0.823 174 G N 2.870 111.731 108.800 0.102 0.000 2.162 174 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 174 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 174 G C 0.712 175.658 174.900 0.076 0.000 0.976 174 G CA 0.299 45.443 45.100 0.073 0.000 0.655 174 G HN 0.596 nan 8.290 nan 0.000 0.533 175 Q N -1.031 118.852 119.800 0.139 0.000 2.280 175 Q HA 0.314 4.654 4.340 -0.001 0.000 0.244 175 Q C 0.568 176.693 176.000 0.208 0.000 0.847 175 Q CA -0.100 55.783 55.803 0.134 0.000 0.945 175 Q CB 1.050 29.902 28.738 0.190 0.000 1.115 175 Q HN 0.496 nan 8.270 nan 0.000 0.513 176 I N 3.112 123.811 120.570 0.216 0.000 2.301 176 I HA 0.123 4.292 4.170 -0.001 0.000 0.292 176 I C 0.889 177.090 176.117 0.139 0.000 1.046 176 I CA 0.169 61.592 61.300 0.205 0.000 1.282 176 I CB 0.504 38.613 38.000 0.182 0.000 1.409 176 I HN 0.054 nan 8.210 nan 0.000 0.484 177 T N 1.646 116.280 114.554 0.134 0.000 2.862 177 T HA 0.216 4.566 4.350 -0.001 0.000 0.276 177 T C 1.296 176.054 174.700 0.098 0.000 0.974 177 T CA -0.199 61.958 62.100 0.095 0.000 0.966 177 T CB 1.151 70.065 68.868 0.078 0.000 1.072 177 T HN 0.578 nan 8.240 nan 0.000 0.538 178 S N 0.284 116.026 115.700 0.070 0.000 2.537 178 S HA -0.069 4.401 4.470 -0.001 0.000 0.240 178 S C 0.987 175.633 174.600 0.077 0.000 0.981 178 S CA 0.259 58.496 58.200 0.061 0.000 0.948 178 S CB -0.650 62.566 63.200 0.027 0.000 0.759 178 S HN 0.721 nan 8.310 nan 0.000 0.531 179 N N 0.816 119.579 118.700 0.105 0.000 2.251 179 N HA 0.374 5.114 4.740 -0.001 0.000 0.217 179 N C -0.495 175.146 175.510 0.219 0.000 1.124 179 N CA 0.223 53.370 53.050 0.161 0.000 0.843 179 N CB 0.317 38.918 38.487 0.190 0.000 1.024 179 N HN 0.521 nan 8.380 nan 0.000 0.501 180 M N 0.363 120.080 119.600 0.196 0.000 2.501 180 M HA 0.459 4.938 4.480 -0.001 0.000 0.293 180 M C -1.274 175.164 176.300 0.230 0.000 1.192 180 M CA -1.011 54.384 55.300 0.158 0.000 0.886 180 M CB 2.564 35.242 32.600 0.131 0.000 1.710 180 M HN -0.037 nan 8.290 nan 0.000 0.457 181 F N -0.822 119.176 119.950 0.080 0.000 2.613 181 F HA 0.856 5.382 4.527 -0.002 0.000 0.314 181 F C -1.365 174.483 175.800 0.080 0.000 1.075 181 F CA -1.175 56.866 58.000 0.069 0.000 0.945 181 F CB 0.855 39.895 39.000 0.067 0.000 1.310 181 F HN 0.479 nan 8.300 nan 0.000 0.467 182 c N 2.135 120.875 118.600 0.234 0.000 2.370 182 c HA 0.910 5.479 4.570 -0.001 0.000 0.354 182 c C 0.104 174.383 174.090 0.315 0.000 1.218 182 c CA -0.098 56.324 56.329 0.155 0.000 2.154 182 c CB 0.535 43.110 42.510 0.109 0.000 2.391 182 c HN 1.028 nan 8.230 nan 0.000 0.540 183 A N 2.347 125.340 122.820 0.289 0.000 2.530 183 A HA 0.628 4.947 4.320 -0.001 0.000 0.279 183 A C -1.500 176.137 177.584 0.089 0.000 1.109 183 A CA -0.341 51.790 52.037 0.158 0.000 0.763 183 A CB 0.269 19.300 19.000 0.053 0.000 1.257 183 A HN 0.792 nan 8.150 nan 0.000 0.424 184 Y N 3.079 123.412 120.300 0.055 0.000 2.385 184 Y HA 0.312 4.862 4.550 -0.001 0.000 0.341 184 Y C 1.267 177.182 175.900 0.024 0.000 0.965 184 Y CA -0.508 57.613 58.100 0.036 0.000 1.180 184 Y CB 1.238 39.717 38.460 0.032 0.000 1.139 184 Y HN 0.661 nan 8.280 nan 0.000 0.502 185 L N 2.216 123.506 121.223 0.111 0.000 2.265 185 L HA -0.186 4.154 4.340 -0.001 0.000 0.215 185 L C 2.291 179.201 176.870 0.067 0.000 1.117 185 L CA 1.151 56.027 54.840 0.060 0.000 0.782 185 L CB -0.133 41.942 42.059 0.026 0.000 0.914 185 L HN 0.716 nan 8.230 nan 0.000 0.441 186 E N 1.230 121.490 120.200 0.100 0.000 2.347 186 E HA -0.030 4.320 4.350 -0.001 0.000 0.196 186 E C 0.861 177.494 176.600 0.056 0.000 1.008 186 E CA 0.827 57.267 56.400 0.066 0.000 0.852 186 E CB -0.094 29.643 29.700 0.062 0.000 0.783 186 E HN 0.308 nan 8.360 nan 0.000 0.505 187 G N 1.819 110.669 108.800 0.084 0.000 3.439 187 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.684 187 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.684 187 G C -0.755 174.169 174.900 0.041 0.000 1.005 187 G CA -0.144 44.995 45.100 0.064 0.000 0.837 187 G HN 0.223 nan 8.290 nan 0.000 0.470 188 K N 0.500 120.914 120.400 0.023 0.000 6.958 188 K HA -0.028 4.292 4.320 -0.001 0.000 0.778 188 K C -0.586 176.120 176.600 0.177 0.000 2.415 188 K CA 1.396 57.713 56.287 0.050 0.000 1.749 188 K CB -0.253 32.184 32.500 -0.106 0.000 2.102 188 K HN 1.084 nan 8.250 nan 0.000 0.285 189 D N 0.171 120.652 120.400 0.135 0.000 2.710 189 D HA 0.271 4.911 4.640 -0.001 0.000 0.276 189 D C -0.769 175.602 176.300 0.119 0.000 1.267 189 D CA 0.176 54.266 54.000 0.150 0.000 0.772 189 D CB 1.384 42.253 40.800 0.115 0.000 1.299 189 D HN 0.324 nan 8.370 nan 0.000 0.421 190 S N -0.246 115.542 115.700 0.147 0.000 2.634 190 S HA 0.722 5.191 4.470 -0.001 0.000 0.261 190 S C 0.184 174.831 174.600 0.079 0.000 1.271 190 S CA -0.395 57.877 58.200 0.120 0.000 0.985 190 S CB 1.316 64.626 63.200 0.183 0.000 0.968 190 S HN 0.712 nan 8.310 nan 0.000 0.568 191 c N -0.596 118.054 118.600 0.083 0.000 3.293 191 c HA 0.507 5.076 4.570 -0.001 0.000 0.362 191 c C -1.337 172.829 174.090 0.127 0.000 1.539 191 c CA -0.518 55.857 56.329 0.076 0.000 1.201 191 c CB 0.771 43.302 42.510 0.035 0.000 1.770 191 c HN 1.019 nan 8.230 nan 0.000 0.440 192 Q N 0.711 120.596 119.800 0.142 0.000 2.283 192 Q HA 0.398 4.737 4.340 -0.001 0.000 0.301 192 Q C 1.065 177.265 176.000 0.333 0.000 1.063 192 Q CA 2.319 58.257 55.803 0.225 0.000 0.952 192 Q CB 0.127 29.008 28.738 0.238 0.000 1.166 192 Q HN 1.581 nan 8.270 nan 0.000 0.381 193 G N 2.547 111.557 108.800 0.350 0.000 2.241 193 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 193 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 193 G C 0.535 175.685 174.900 0.417 0.000 0.998 193 G CA 0.205 45.564 45.100 0.432 0.000 0.621 193 G HN 0.650 nan 8.290 nan 0.000 0.519 194 D N 1.076 121.653 120.400 0.296 0.000 2.323 194 D HA 0.169 4.809 4.640 -0.001 0.000 0.209 194 D C 1.396 177.821 176.300 0.210 0.000 0.973 194 D CA 0.781 54.923 54.000 0.238 0.000 0.874 194 D CB -0.026 40.875 40.800 0.169 0.000 0.930 194 D HN 0.367 nan 8.370 nan 0.000 0.521 195 S N -0.233 115.600 115.700 0.221 0.000 2.715 195 S HA 0.171 4.640 4.470 -0.001 0.000 0.318 195 S C 1.586 176.223 174.600 0.062 0.000 1.242 195 S CA 0.979 59.297 58.200 0.197 0.000 1.044 195 S CB 0.445 63.815 63.200 0.283 0.000 0.760 195 S HN 0.520 nan 8.310 nan 0.000 0.501 196 G N 2.364 111.181 108.800 0.029 0.000 2.225 196 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.254 196 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.254 196 G C 0.437 175.381 174.900 0.073 0.000 0.988 196 G CA 0.087 45.184 45.100 -0.005 0.000 0.625 196 G HN 1.151 nan 8.290 nan 0.000 0.527 197 G N 0.615 109.487 108.800 0.119 0.000 2.621 197 G HA2 0.627 4.586 3.960 -0.001 0.000 0.271 197 G HA3 0.627 4.586 3.960 -0.001 0.000 0.271 197 G C -2.058 172.931 174.900 0.148 0.000 1.236 197 G CA -0.356 44.827 45.100 0.138 0.000 0.958 197 G HN 0.329 nan 8.290 nan 0.000 0.512 198 P HA 0.329 nan 4.420 nan 0.000 0.282 198 P C -0.826 176.537 177.300 0.106 0.000 1.249 198 P CA -0.398 62.798 63.100 0.160 0.000 0.806 198 P CB 1.875 33.751 31.700 0.294 0.000 0.984 199 V N 3.578 123.530 119.914 0.063 0.000 2.349 199 V HA 0.237 4.357 4.120 -0.001 0.000 0.284 199 V C 0.194 176.298 176.094 0.016 0.000 1.014 199 V CA -0.638 61.660 62.300 -0.004 0.000 0.826 199 V CB 1.784 33.554 31.823 -0.088 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.431 200 V N 4.153 124.071 119.914 0.007 0.000 2.459 200 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 200 V C -0.310 175.771 176.094 -0.022 0.000 1.029 200 V CA -0.315 61.962 62.300 -0.037 0.000 0.874 200 V CB 1.822 33.597 31.823 -0.079 0.000 0.985 200 V HN 0.987 nan 8.190 nan 0.000 0.438 201 c N 2.613 121.186 118.600 -0.044 0.000 2.397 201 c HA 0.526 5.096 4.570 -0.001 0.000 0.325 201 c C 0.882 174.947 174.090 -0.042 0.000 1.201 201 c CA -0.829 55.474 56.329 -0.042 0.000 1.377 201 c CB 0.558 43.026 42.510 -0.070 0.000 2.038 201 c HN 1.012 nan 8.230 nan 0.000 0.457 202 S N 1.271 116.956 115.700 -0.026 0.000 3.581 202 S HA -0.128 4.342 4.470 -0.001 0.000 0.354 202 S C 1.219 175.803 174.600 -0.027 0.000 1.059 202 S CA 1.695 59.882 58.200 -0.022 0.000 1.060 202 S CB -1.483 61.700 63.200 -0.029 0.000 0.908 202 S HN 2.478 nan 8.310 nan 0.000 0.475 203 G N -0.729 108.053 108.800 -0.029 0.000 2.143 203 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.248 203 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.248 203 G C -0.031 174.820 174.900 -0.082 0.000 0.991 203 G CA 0.846 45.919 45.100 -0.044 0.000 0.689 203 G HN 0.587 nan 8.290 nan 0.000 0.522 210 Q N 2.175 121.996 119.800 0.035 0.000 2.391 210 Q HA 0.494 4.834 4.340 -0.001 0.000 0.211 210 Q C 0.627 176.797 176.000 0.284 0.000 0.908 210 Q CA 0.848 56.696 55.803 0.076 0.000 0.920 210 Q CB 1.681 30.384 28.738 -0.058 0.000 1.056 210 Q HN 0.748 nan 8.270 nan 0.000 0.523 211 G N 0.169 109.147 108.800 0.297 0.000 2.672 211 G HA2 0.676 4.636 3.960 -0.001 0.000 0.292 211 G HA3 0.676 4.636 3.960 -0.001 0.000 0.292 211 G C -1.335 173.684 174.900 0.198 0.000 1.375 211 G CA -0.571 44.744 45.100 0.359 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.597 121.283 120.570 0.193 0.000 2.498 212 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 212 I C -0.007 176.256 176.117 0.244 0.000 1.032 212 I CA -1.100 60.306 61.300 0.175 0.000 1.073 212 I CB 2.426 40.491 38.000 0.108 0.000 1.251 212 I HN 0.143 nan 8.210 nan 0.000 0.426 213 V N 5.020 125.097 119.914 0.271 0.000 2.475 213 V HA -0.035 4.084 4.120 -0.001 0.000 0.292 213 V C 0.849 177.017 176.094 0.124 0.000 1.003 213 V CA 0.804 63.236 62.300 0.222 0.000 1.120 213 V CB 0.658 32.617 31.823 0.226 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.184 120.855 115.700 -0.047 0.000 3.066 214 S HA 0.347 4.817 4.470 -0.001 0.000 0.235 214 S C 0.022 174.712 174.600 0.150 0.000 0.995 214 S CA 0.073 58.364 58.200 0.151 0.000 0.835 214 S CB 0.533 63.807 63.200 0.125 0.000 0.814 214 S HN 0.883 nan 8.310 nan 0.000 0.594 215 W N -0.208 120.920 121.300 -0.286 0.000 2.895 215 W HA 0.606 5.266 4.660 -0.001 0.000 0.377 215 W C -0.675 175.661 176.519 -0.306 0.000 1.191 215 W CA -0.484 56.695 57.345 -0.277 0.000 1.179 215 W CB 0.346 29.639 29.460 -0.278 0.000 1.469 215 W HN 0.674 nan 8.180 nan 0.000 0.577 216 G N 0.613 109.455 108.800 0.071 0.000 2.384 216 G HA2 0.398 4.358 3.960 -0.001 0.000 0.300 216 G HA3 0.398 4.358 3.960 -0.001 0.000 0.300 216 G C -1.578 173.446 174.900 0.207 0.000 1.582 216 G CA -0.667 44.397 45.100 -0.060 0.000 0.875 216 G HN 0.538 nan 8.290 nan 0.000 0.628 220 c N -1.387 117.249 118.600 0.059 0.000 3.482 220 c HA 0.840 5.409 4.570 -0.001 0.000 0.208 220 c C -0.829 173.290 174.090 0.048 0.000 1.306 220 c CA -0.815 55.546 56.329 0.053 0.000 1.254 220 c CB -0.371 42.166 42.510 0.046 0.000 1.832 220 c HN 0.911 nan 8.230 nan 0.000 0.554 221 Q N 0.404 120.232 119.800 0.047 0.000 2.938 221 Q HA 0.173 4.512 4.340 -0.001 0.000 0.230 221 Q C -1.373 174.642 176.000 0.025 0.000 1.008 221 Q CA -0.332 55.491 55.803 0.033 0.000 0.925 221 Q CB 0.928 29.686 28.738 0.034 0.000 2.116 221 Q HN 0.830 nan 8.270 nan 0.000 0.515 222 K N 1.320 121.729 120.400 0.015 0.000 2.484 222 K HA 0.011 4.330 4.320 -0.001 0.000 0.280 222 K C 0.005 176.593 176.600 -0.020 0.000 1.013 222 K CA 1.122 57.413 56.287 0.007 0.000 1.029 222 K CB -0.017 32.485 32.500 0.004 0.000 0.902 222 K HN 0.692 nan 8.250 nan 0.000 0.481 223 N N 1.857 120.539 118.700 -0.029 0.000 2.753 223 N HA -0.169 4.570 4.740 -0.001 0.000 0.251 223 N C -1.219 174.186 175.510 -0.175 0.000 1.097 223 N CA 0.717 53.718 53.050 -0.082 0.000 0.786 223 N CB -0.263 38.176 38.487 -0.080 0.000 1.137 223 N HN 0.480 nan 8.380 nan 0.000 0.566 224 K N -0.146 120.184 120.400 -0.117 0.000 2.842 224 K HA 0.284 4.603 4.320 -0.001 0.000 0.176 224 K C -2.545 174.080 176.600 0.042 0.000 1.080 224 K CA -1.255 54.948 56.287 -0.141 0.000 0.954 224 K CB 1.379 33.864 32.500 -0.025 0.000 1.203 224 K HN 0.136 nan 8.250 nan 0.000 0.611 225 P HA 0.080 nan 4.420 nan 0.000 0.275 225 P C 0.444 177.781 177.300 0.061 0.000 1.266 225 P CA -0.221 62.933 63.100 0.090 0.000 0.793 225 P CB 0.776 32.520 31.700 0.074 0.000 1.074 226 G N -0.470 108.331 108.800 0.002 0.000 2.491 226 G HA2 0.405 4.365 3.960 -0.001 0.000 0.242 226 G HA3 0.405 4.365 3.960 -0.001 0.000 0.242 226 G C -0.563 173.983 174.900 -0.590 0.000 1.266 226 G CA -0.298 44.630 45.100 -0.288 0.000 0.844 226 G HN 0.326 nan 8.290 nan 0.000 0.571 227 V N 1.944 121.168 119.914 -1.149 0.000 2.555 227 V HA 0.516 4.635 4.120 -0.001 0.000 0.302 227 V C -1.011 174.284 176.094 -1.333 0.000 1.038 227 V CA -0.706 60.852 62.300 -1.236 0.000 0.887 227 V CB 1.177 31.838 31.823 -1.936 0.000 0.991 227 V HN 0.650 nan 8.190 nan 0.000 0.434 228 Y N 0.493 120.383 120.300 -0.683 0.000 2.477 228 Y HA 0.483 5.033 4.550 -0.001 0.000 0.347 228 Y C 0.692 176.308 175.900 -0.473 0.000 0.981 228 Y CA -0.861 56.851 58.100 -0.646 0.000 1.033 228 Y CB 2.003 39.811 38.460 -1.086 0.000 1.245 228 Y HN 0.563 nan 8.280 nan 0.000 0.455 229 T N 2.964 117.498 114.554 -0.034 0.000 2.888 229 T HA 0.049 4.399 4.350 -0.001 0.000 0.301 229 T C 0.085 174.938 174.700 0.255 0.000 1.001 229 T CA -0.419 61.741 62.100 0.101 0.000 1.147 229 T CB 0.187 69.096 68.868 0.068 0.000 0.931 229 T HN 0.372 nan 8.240 nan 0.000 0.541 230 K N 3.952 124.589 120.400 0.394 0.000 2.183 230 K HA 0.195 4.514 4.320 -0.001 0.000 0.272 230 K C 1.030 177.893 176.600 0.438 0.000 1.113 230 K CA -0.313 56.282 56.287 0.513 0.000 0.949 230 K CB 0.006 32.757 32.500 0.419 0.000 1.365 230 K HN 0.396 nan 8.250 nan 0.000 0.420 231 V N 3.144 123.295 119.914 0.395 0.000 2.469 231 V HA -0.355 3.765 4.120 -0.001 0.000 0.251 231 V C 2.362 178.628 176.094 0.287 0.000 1.064 231 V CA 1.949 64.467 62.300 0.364 0.000 1.066 231 V CB -0.964 31.002 31.823 0.239 0.000 0.667 231 V HN 0.980 nan 8.190 nan 0.000 0.461 232 c N 0.533 119.230 118.600 0.162 0.000 2.409 232 c HA -0.108 4.462 4.570 -0.001 0.000 0.284 232 c C 2.279 176.382 174.090 0.021 0.000 1.354 232 c CA 0.710 57.083 56.329 0.073 0.000 1.787 232 c CB -1.705 40.816 42.510 0.018 0.000 1.900 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N 0.171 118.839 118.700 -0.053 0.000 2.512 233 N HA 0.013 4.752 4.740 -0.001 0.000 0.183 233 N C 0.719 175.952 175.510 -0.462 0.000 1.073 233 N CA 1.059 53.920 53.050 -0.315 0.000 0.911 233 N CB -0.403 37.761 38.487 -0.538 0.000 0.964 233 N HN 0.773 nan 8.380 nan 0.000 0.447 234 Y N -1.207 119.169 120.300 0.127 0.000 2.481 234 Y HA 0.265 4.814 4.550 -0.001 0.000 0.247 234 Y C 1.790 177.844 175.900 0.257 0.000 1.151 234 Y CA -0.288 57.953 58.100 0.235 0.000 1.238 234 Y CB 0.225 38.850 38.460 0.275 0.000 1.179 234 Y HN -0.202 nan 8.280 nan 0.000 0.524 235 V N -0.060 119.989 119.914 0.226 0.000 2.343 235 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 235 V C 2.323 178.486 176.094 0.115 0.000 1.051 235 V CA 2.454 64.842 62.300 0.146 0.000 1.036 235 V CB -0.838 31.031 31.823 0.076 0.000 0.654 235 V HN 0.575 nan 8.190 nan 0.000 0.451 236 S N -0.939 114.834 115.700 0.121 0.000 2.383 236 S HA -0.280 4.190 4.470 -0.001 0.000 0.227 236 S C 1.695 176.376 174.600 0.135 0.000 1.026 236 S CA 1.423 59.679 58.200 0.094 0.000 0.981 236 S CB -0.857 62.391 63.200 0.079 0.000 0.818 236 S HN 0.739 nan 8.310 nan 0.000 0.472 237 W N 2.358 123.693 121.300 0.059 0.000 2.355 237 W HA 0.063 4.724 4.660 0.001 0.000 0.309 237 W C 1.745 178.266 176.519 0.005 0.000 1.206 237 W CA 1.080 58.463 57.345 0.064 0.000 1.284 237 W CB -0.462 29.114 29.460 0.192 0.000 1.145 237 W HN 0.250 nan 8.180 nan 0.000 0.502 238 I N 0.940 121.467 120.570 -0.072 0.000 2.179 238 I HA -0.354 3.815 4.170 -0.001 0.000 0.242 238 I C 2.455 178.318 176.117 -0.424 0.000 1.088 238 I CA 1.850 62.910 61.300 -0.400 0.000 1.357 238 I CB -0.644 37.292 38.000 -0.107 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.322 120.587 120.400 -0.225 0.000 2.026 239 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 239 K C 2.204 178.659 176.600 -0.242 0.000 1.048 239 K CA 1.474 57.635 56.287 -0.210 0.000 0.929 239 K CB -0.200 32.237 32.500 -0.105 0.000 0.713 239 K HN 0.369 nan 8.250 nan 0.000 0.439 240 Q N -0.080 119.596 119.800 -0.208 0.000 2.084 240 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 240 Q C 2.110 177.944 176.000 -0.276 0.000 0.978 240 Q CA 1.789 57.484 55.803 -0.180 0.000 0.844 240 Q CB -0.058 28.623 28.738 -0.095 0.000 0.898 240 Q HN 0.290 nan 8.270 nan 0.000 0.426 241 T N 1.126 115.397 114.554 -0.471 0.000 2.708 241 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 241 T C 1.834 176.191 174.700 -0.573 0.000 1.037 241 T CA 1.059 62.820 62.100 -0.566 0.000 1.146 241 T CB -0.212 68.082 68.868 -0.956 0.000 0.865 241 T HN 0.201 nan 8.240 nan 0.000 0.435 242 I N 1.371 121.482 120.570 -0.764 0.000 2.208 242 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 242 I C 2.839 178.772 176.117 -0.307 0.000 1.097 242 I CA 1.114 61.922 61.300 -0.819 0.000 1.363 242 I CB -0.430 37.037 38.000 -0.888 0.000 1.051 242 I HN 0.194 nan 8.210 nan 0.000 0.413 243 A N -0.729 121.952 122.820 -0.232 0.000 2.070 243 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 243 A C 2.217 179.767 177.584 -0.057 0.000 1.159 243 A CA 1.833 53.804 52.037 -0.110 0.000 0.656 243 A CB -0.277 18.664 19.000 -0.099 0.000 0.800 243 A HN 0.389 nan 8.150 nan 0.000 0.453 244 S N -0.596 115.062 115.700 -0.069 0.000 2.629 244 S HA 0.220 4.690 4.470 -0.001 0.000 0.236 244 S C 0.249 174.868 174.600 0.031 0.000 1.010 244 S CA -0.611 57.578 58.200 -0.019 0.000 0.981 244 S CB 0.034 63.216 63.200 -0.030 0.000 0.919 244 S HN 0.577 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.181 53.050 0.219 0.000 0.885 245 N CB 0.000 38.674 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667