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 1y59_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML 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 0.000 176.102 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 4.145 124.059 119.914 0.000 0.000 2.427 17 V HA 0.701 4.822 4.120 0.001 0.000 0.286 17 V C 1.174 177.271 176.094 0.005 0.000 1.034 17 V CA 0.540 62.837 62.300 -0.005 0.000 0.893 17 V CB 1.307 33.132 31.823 0.004 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.452 18 G N 3.450 112.247 108.800 -0.004 0.000 2.153 18 G HA2 -0.157 3.804 3.960 0.001 0.000 0.252 18 G HA3 -0.157 3.804 3.960 0.001 0.000 0.252 18 G C 0.494 175.407 174.900 0.021 0.000 0.994 18 G CA 0.286 45.384 45.100 -0.004 0.000 0.698 18 G HN 1.290 nan 8.290 nan 0.000 0.521 19 G N -0.654 108.157 108.800 0.019 0.000 2.695 19 G HA2 0.856 4.816 3.960 0.001 0.000 0.213 19 G HA3 0.856 4.816 3.960 0.001 0.000 0.213 19 G C -0.320 174.641 174.900 0.102 0.000 1.406 19 G CA -0.320 44.800 45.100 0.035 0.000 1.049 19 G HN 1.364 nan 8.290 nan 0.000 0.573 20 Y N -3.274 117.005 120.300 -0.034 0.000 2.588 20 Y HA 0.654 5.204 4.550 0.001 0.000 0.343 20 Y C -0.222 175.650 175.900 -0.047 0.000 1.065 20 Y CA -1.416 56.663 58.100 -0.035 0.000 1.038 20 Y CB 0.519 38.962 38.460 -0.028 0.000 1.297 20 Y HN 0.420 nan 8.280 nan 0.000 0.467 21 T N 1.702 116.304 114.554 0.079 0.000 2.817 21 T HA 0.058 4.409 4.350 0.001 0.000 0.295 21 T C 0.853 175.568 174.700 0.025 0.000 0.958 21 T CA -0.127 61.968 62.100 -0.009 0.000 1.157 21 T CB 0.288 69.180 68.868 0.041 0.000 0.898 21 T HN 0.926 nan 8.240 nan 0.000 0.536 22 c N 2.666 121.183 118.600 -0.138 0.000 2.429 22 c HA 0.335 4.905 4.570 0.001 0.000 0.277 22 c C 1.689 175.799 174.090 0.034 0.000 1.262 22 c CA 0.454 56.725 56.329 -0.097 0.000 1.733 22 c CB -1.639 40.750 42.510 -0.202 0.000 2.010 22 c HN 1.254 nan 8.230 nan 0.000 0.483 23 G N -0.581 108.221 108.800 0.004 0.000 2.906 23 G HA2 0.409 4.369 3.960 0.001 0.000 0.686 23 G HA3 0.409 4.369 3.960 0.001 0.000 0.686 23 G C -0.494 174.404 174.900 -0.003 0.000 1.170 23 G CA -0.491 44.619 45.100 0.018 0.000 0.775 23 G HN 1.002 nan 8.290 nan 0.000 0.630 24 A N 1.601 124.428 122.820 0.012 0.000 2.548 24 A HA 0.543 4.863 4.320 0.001 0.000 0.247 24 A C 1.364 178.952 177.584 0.007 0.000 1.067 24 A CA 1.196 53.243 52.037 0.018 0.000 0.757 24 A CB -0.490 18.528 19.000 0.031 0.000 0.996 24 A HN 2.190 nan 8.150 nan 0.000 0.504 25 N N 0.270 118.970 118.700 0.000 0.000 2.741 25 N HA -0.227 4.513 4.740 0.001 0.000 0.250 25 N C 0.740 176.229 175.510 -0.034 0.000 1.115 25 N CA 1.249 54.292 53.050 -0.011 0.000 0.724 25 N CB -1.614 36.877 38.487 0.008 0.000 1.090 25 N HN 0.952 nan 8.380 nan 0.000 0.558 26 T N -4.273 110.252 114.554 -0.049 0.000 3.113 26 T HA 0.199 4.549 4.350 0.001 0.000 0.256 26 T C 0.583 175.227 174.700 -0.094 0.000 1.131 26 T CA 0.404 62.479 62.100 -0.042 0.000 1.074 26 T CB 0.437 69.297 68.868 -0.013 0.000 0.944 26 T HN 0.060 nan 8.240 nan 0.000 0.516 27 V N 3.554 123.348 119.914 -0.200 0.000 2.271 27 V HA 0.303 4.424 4.120 0.001 0.000 0.259 27 V C -1.702 174.078 176.094 -0.523 0.000 1.030 27 V CA -1.588 60.445 62.300 -0.445 0.000 0.957 27 V CB 1.061 32.586 31.823 -0.496 0.000 1.186 27 V HN 0.203 nan 8.190 nan 0.000 0.471 28 P HA -0.092 nan 4.420 nan 0.000 0.233 28 P C 0.964 178.224 177.300 -0.067 0.000 1.167 28 P CA 0.865 63.893 63.100 -0.120 0.000 0.770 28 P CB 0.075 31.773 31.700 -0.002 0.000 0.837 29 Y N -1.198 119.128 120.300 0.044 0.000 2.511 29 Y HA 0.346 4.897 4.550 0.000 0.000 0.279 29 Y C 1.183 177.122 175.900 0.065 0.000 1.157 29 Y CA -0.995 57.136 58.100 0.053 0.000 1.300 29 Y CB -1.258 37.229 38.460 0.045 0.000 1.052 29 Y HN -0.140 nan 8.280 nan 0.000 0.529 30 Q N 2.779 122.446 119.800 -0.222 0.000 2.296 30 Q HA 0.419 4.759 4.340 0.001 0.000 0.262 30 Q C -0.451 175.633 176.000 0.140 0.000 0.981 30 Q CA -0.512 55.272 55.803 -0.030 0.000 0.905 30 Q CB 1.238 29.855 28.738 -0.202 0.000 1.186 30 Q HN 0.340 nan 8.270 nan 0.000 0.399 31 V N 1.039 121.075 119.914 0.204 0.000 2.919 31 V HA 0.814 4.935 4.120 0.001 0.000 0.316 31 V C -0.548 175.712 176.094 0.278 0.000 1.077 31 V CA -0.747 61.674 62.300 0.203 0.000 0.977 31 V CB 1.931 33.819 31.823 0.109 0.000 1.039 31 V HN 0.750 nan 8.190 nan 0.000 0.441 32 S N 2.988 118.753 115.700 0.108 0.000 2.437 32 S HA 0.673 5.144 4.470 0.001 0.000 0.305 32 S C -0.603 173.879 174.600 -0.198 0.000 1.109 32 S CA -0.745 57.430 58.200 -0.041 0.000 1.099 32 S CB 0.449 63.421 63.200 -0.380 0.000 1.004 32 S HN 0.767 nan 8.310 nan 0.000 0.475 33 L N 5.399 126.386 121.223 -0.394 0.000 2.276 33 L HA 0.504 4.844 4.340 0.001 0.000 0.286 33 L C 0.714 177.158 176.870 -0.711 0.000 1.061 33 L CA -0.605 53.869 54.840 -0.611 0.000 0.807 33 L CB 0.721 42.227 42.059 -0.921 0.000 1.177 33 L HN 0.680 nan 8.230 nan 0.000 0.429 38 G N 0.532 109.076 108.800 -0.427 0.000 2.195 38 G HA2 -0.071 3.890 3.960 0.001 0.000 0.224 38 G HA3 -0.071 3.890 3.960 0.001 0.000 0.224 38 G C -0.206 174.655 174.900 -0.065 0.000 0.990 38 G CA 0.597 45.575 45.100 -0.204 0.000 0.639 38 G HN 1.969 nan 8.290 nan 0.000 0.514 39 Y N -2.378 117.895 120.300 -0.044 0.000 2.620 39 Y HA 0.680 5.231 4.550 0.001 0.000 0.331 39 Y C -0.422 175.485 175.900 0.011 0.000 1.173 39 Y CA -1.386 56.696 58.100 -0.031 0.000 1.076 39 Y CB 0.088 38.532 38.460 -0.027 0.000 1.336 39 Y HN 0.446 nan 8.280 nan 0.000 0.459 40 H N 2.605 121.682 119.070 0.011 0.000 2.886 40 H HA 0.309 4.865 4.556 0.000 0.000 0.329 40 H C -0.070 175.363 175.328 0.175 0.000 1.044 40 H CA 0.568 56.566 56.048 -0.083 0.000 1.456 40 H CB 0.555 30.202 29.762 -0.191 0.000 1.464 40 H HN 0.677 nan 8.280 nan 0.000 0.573 41 F N 0.847 120.450 119.950 -0.579 0.000 2.880 41 F HA 0.438 4.965 4.527 0.000 0.000 0.346 41 F C -0.606 174.952 175.800 -0.404 0.000 1.054 41 F CA -0.740 57.066 58.000 -0.325 0.000 1.151 41 F CB -0.013 38.953 39.000 -0.056 0.000 1.066 41 F HN 0.467 nan 8.300 nan 0.000 0.566 42 c N 0.719 118.654 118.600 -1.107 0.000 3.307 42 c HA 0.741 5.311 4.570 0.001 0.000 0.333 42 c C 0.693 174.578 174.090 -0.341 0.000 1.291 42 c CA -0.634 55.373 56.329 -0.537 0.000 1.273 42 c CB 1.120 43.374 42.510 -0.427 0.000 1.580 42 c HN 0.702 nan 8.230 nan 0.000 0.481 43 G N 0.142 108.955 108.800 0.023 0.000 2.557 43 G HA2 0.761 4.722 3.960 0.001 0.000 0.292 43 G HA3 0.761 4.722 3.960 0.001 0.000 0.292 43 G C -0.132 174.788 174.900 0.034 0.000 1.237 43 G CA 0.323 45.512 45.100 0.147 0.000 0.978 43 G HN 1.422 nan 8.290 nan 0.000 0.498 44 G N -1.902 106.957 108.800 0.097 0.000 2.559 44 G HA2 0.527 4.487 3.960 0.001 0.000 0.291 44 G HA3 0.527 4.487 3.960 0.001 0.000 0.291 44 G C -1.375 173.612 174.900 0.145 0.000 1.424 44 G CA -0.324 44.828 45.100 0.086 0.000 0.786 44 G HN 0.848 nan 8.290 nan 0.000 0.485 45 S N -0.556 115.235 115.700 0.152 0.000 2.532 45 S HA 0.504 4.975 4.470 0.001 0.000 0.299 45 S C -0.788 173.915 174.600 0.172 0.000 1.105 45 S CA -0.484 57.839 58.200 0.204 0.000 1.018 45 S CB 1.696 65.004 63.200 0.180 0.000 1.021 45 S HN 0.709 nan 8.310 nan 0.000 0.483 46 L N 4.759 126.099 121.223 0.195 0.000 2.361 46 L HA 0.426 4.767 4.340 0.001 0.000 0.278 46 L C 0.556 177.511 176.870 0.141 0.000 1.113 46 L CA 0.336 55.272 54.840 0.161 0.000 0.849 46 L CB 0.158 42.311 42.059 0.155 0.000 1.155 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 0.868 121.517 120.570 0.133 0.000 4.187 47 I HA 0.450 4.621 4.170 0.001 0.000 0.326 47 I C -0.071 176.103 176.117 0.096 0.000 1.302 47 I CA -0.186 61.169 61.300 0.092 0.000 1.196 47 I CB 0.075 38.117 38.000 0.070 0.000 1.095 47 I HN 0.674 nan 8.210 nan 0.000 0.411 48 N N -0.191 118.593 118.700 0.139 0.000 3.308 48 N HA 0.135 4.875 4.740 0.001 0.000 0.276 48 N C 0.433 176.022 175.510 0.131 0.000 1.533 48 N CA -0.091 53.035 53.050 0.126 0.000 0.878 48 N CB 0.530 39.095 38.487 0.129 0.000 1.566 48 N HN -0.093 nan 8.380 nan 0.000 0.546 49 S N -1.576 114.185 115.700 0.102 0.000 2.507 49 S HA -0.116 4.354 4.470 0.001 0.000 0.235 49 S C 0.718 175.343 174.600 0.042 0.000 0.988 49 S CA 1.044 59.284 58.200 0.067 0.000 0.944 49 S CB -0.489 62.740 63.200 0.048 0.000 0.762 49 S HN 0.620 nan 8.310 nan 0.000 0.526 50 Q N -1.206 118.633 119.800 0.065 0.000 2.189 50 Q HA 0.310 4.650 4.340 0.001 0.000 0.223 50 Q C -1.175 174.655 176.000 -0.283 0.000 0.828 50 Q CA -0.204 55.534 55.803 -0.108 0.000 0.967 50 Q CB 0.650 29.308 28.738 -0.133 0.000 1.139 50 Q HN 0.631 nan 8.270 nan 0.000 0.497 51 W N -0.018 121.283 121.300 0.002 0.000 3.022 51 W HA 0.549 5.209 4.660 -0.000 0.000 0.335 51 W C -1.011 175.515 176.519 0.012 0.000 1.133 51 W CA -0.666 56.677 57.345 -0.003 0.000 1.219 51 W CB 1.490 30.936 29.460 -0.023 0.000 1.409 51 W HN -0.373 nan 8.180 nan 0.000 0.507 52 V N 3.174 123.253 119.914 0.275 0.000 2.604 52 V HA 0.551 4.672 4.120 0.001 0.000 0.305 52 V C -0.627 175.583 176.094 0.192 0.000 1.043 52 V CA -1.094 61.316 62.300 0.183 0.000 0.888 52 V CB 1.831 33.718 31.823 0.107 0.000 0.995 52 V HN 0.290 nan 8.190 nan 0.000 0.429 53 V N 3.461 123.464 119.914 0.148 0.000 2.427 53 V HA 0.719 4.840 4.120 0.001 0.000 0.286 53 V C 0.186 176.338 176.094 0.096 0.000 1.034 53 V CA 0.181 62.558 62.300 0.128 0.000 0.893 53 V CB 1.708 33.601 31.823 0.115 0.000 0.982 53 V HN 0.964 nan 8.190 nan 0.000 0.452 54 S N 2.751 118.493 115.700 0.071 0.000 2.840 54 S HA 0.870 5.340 4.470 0.001 0.000 0.307 54 S C -0.527 174.056 174.600 -0.028 0.000 1.180 54 S CA 0.028 58.239 58.200 0.018 0.000 0.846 54 S CB 1.752 64.947 63.200 -0.008 0.000 1.233 54 S HN 1.089 nan 8.310 nan 0.000 0.548 55 A N 0.724 123.479 122.820 -0.107 0.000 2.331 55 A HA 0.705 5.026 4.320 0.001 0.000 0.283 55 A C 1.222 178.633 177.584 -0.287 0.000 1.142 55 A CA 0.191 52.109 52.037 -0.198 0.000 0.812 55 A CB 0.244 19.067 19.000 -0.296 0.000 1.074 55 A HN 1.314 nan 8.150 nan 0.000 0.497 56 A N 1.313 123.888 122.820 -0.409 0.000 1.978 56 A HA -0.189 4.131 4.320 0.001 0.000 0.220 56 A C 1.766 179.005 177.584 -0.575 0.000 1.170 56 A CA 1.859 53.517 52.037 -0.631 0.000 0.636 56 A CB -0.981 17.238 19.000 -1.302 0.000 0.810 56 A HN 1.101 nan 8.150 nan 0.000 0.448 57 H N -2.136 116.605 119.070 -0.548 0.000 2.559 57 H HA 0.002 4.558 4.556 0.001 0.000 0.273 57 H C 1.267 176.568 175.328 -0.046 0.000 1.000 57 H CA 1.182 57.059 56.048 -0.285 0.000 1.195 57 H CB -0.615 28.828 29.762 -0.531 0.000 1.368 57 H HN 0.407 nan 8.280 nan 0.000 0.592 58 c N 1.193 119.595 118.600 -0.331 0.000 2.626 58 c HA 0.057 4.627 4.570 0.001 0.000 0.266 58 c C 0.861 174.999 174.090 0.080 0.000 1.317 58 c CA -0.684 55.606 56.329 -0.065 0.000 1.716 58 c CB -2.283 40.171 42.510 -0.093 0.000 1.819 58 c HN 0.573 nan 8.230 nan 0.000 0.578 59 Y N 4.167 124.434 120.300 -0.054 0.000 2.712 59 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 59 Y C 0.460 176.337 175.900 -0.038 0.000 1.225 59 Y CA 0.478 58.562 58.100 -0.026 0.000 1.499 59 Y CB 0.052 38.483 38.460 -0.048 0.000 1.288 59 Y HN 0.506 nan 8.280 nan 0.000 0.575 60 K N 2.470 122.213 120.400 -1.095 0.000 2.607 60 K HA 0.602 4.922 4.320 0.001 0.000 0.287 60 K C -1.355 174.732 176.600 -0.855 0.000 0.996 60 K CA -0.769 54.858 56.287 -1.101 0.000 0.876 60 K CB 0.687 32.797 32.500 -0.650 0.000 1.496 60 K HN 0.547 nan 8.250 nan 0.000 0.415 61 S N -0.665 114.707 115.700 -0.547 0.000 2.669 61 S HA 0.613 5.084 4.470 0.001 0.000 0.270 61 S C 0.896 175.372 174.600 -0.207 0.000 1.225 61 S CA -0.097 57.950 58.200 -0.255 0.000 0.991 61 S CB 0.828 63.962 63.200 -0.111 0.000 0.987 61 S HN 1.590 nan 8.310 nan 0.000 0.552 62 G N 0.042 108.765 108.800 -0.129 0.000 2.198 62 G HA2 -0.213 3.747 3.960 0.001 0.000 0.257 62 G HA3 -0.213 3.747 3.960 0.001 0.000 0.257 62 G C -0.162 174.668 174.900 -0.117 0.000 1.042 62 G CA -0.037 44.992 45.100 -0.118 0.000 0.791 62 G HN 0.728 nan 8.290 nan 0.000 0.502 63 I N 0.235 120.755 120.570 -0.083 0.000 2.441 63 I HA 0.262 4.432 4.170 0.001 0.000 0.287 63 I C 0.738 176.818 176.117 -0.063 0.000 1.049 63 I CA -0.116 61.165 61.300 -0.032 0.000 1.381 63 I CB 1.427 39.440 38.000 0.022 0.000 1.409 63 I HN 0.247 nan 8.210 nan 0.000 0.523 64 Q N 5.666 125.413 119.800 -0.090 0.000 2.307 64 Q HA 0.422 4.762 4.340 0.001 0.000 0.262 64 Q C -1.370 174.551 176.000 -0.132 0.000 0.961 64 Q CA -0.700 55.034 55.803 -0.114 0.000 0.882 64 Q CB 1.951 30.590 28.738 -0.164 0.000 1.264 64 Q HN 0.486 nan 8.270 nan 0.000 0.446 65 V N 5.116 124.978 119.914 -0.086 0.000 2.461 65 V HA 0.353 4.473 4.120 0.001 0.000 0.275 65 V C -0.046 176.028 176.094 -0.034 0.000 1.047 65 V CA -0.227 62.032 62.300 -0.069 0.000 0.955 65 V CB 1.141 32.945 31.823 -0.032 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.471 66 R N 5.251 125.720 120.500 -0.052 0.000 2.288 66 R HA 0.616 4.956 4.340 0.001 0.000 0.326 66 R C -1.164 175.198 176.300 0.102 0.000 0.959 66 R CA -0.567 55.561 56.100 0.046 0.000 0.834 66 R CB 1.230 31.433 30.300 -0.162 0.000 1.157 66 R HN 0.512 nan 8.270 nan 0.000 0.470 70 E N 0.600 120.905 120.200 0.174 0.000 2.331 70 E HA 0.379 4.730 4.350 0.001 0.000 0.272 70 E C 0.067 176.852 176.600 0.309 0.000 1.036 70 E CA -0.177 56.348 56.400 0.209 0.000 0.864 70 E CB 2.521 32.302 29.700 0.136 0.000 1.035 70 E HN 0.210 nan 8.360 nan 0.000 0.408 71 D N 1.011 121.561 120.400 0.250 0.000 3.061 71 D HA -0.058 4.582 4.640 0.001 0.000 0.243 71 D C -0.010 176.499 176.300 0.349 0.000 1.572 71 D CA -0.110 54.060 54.000 0.283 0.000 1.269 71 D CB 0.216 41.099 40.800 0.138 0.000 1.023 71 D HN 0.226 nan 8.370 nan 0.000 0.280 72 N N 1.197 120.012 118.700 0.192 0.000 2.416 72 N HA 0.035 4.776 4.740 0.001 0.000 0.265 72 N C 1.161 176.696 175.510 0.041 0.000 1.195 72 N CA 0.013 53.146 53.050 0.137 0.000 0.943 72 N CB 0.434 38.974 38.487 0.089 0.000 1.115 72 N HN 0.428 nan 8.380 nan 0.000 0.481 73 I N 0.333 120.846 120.570 -0.095 0.000 3.176 73 I HA 0.043 4.213 4.170 0.001 0.000 0.275 73 I C 0.554 176.594 176.117 -0.128 0.000 1.298 73 I CA 0.560 61.700 61.300 -0.268 0.000 1.445 73 I CB -0.068 37.524 38.000 -0.679 0.000 1.075 73 I HN 0.192 nan 8.210 nan 0.000 0.482 74 N N 0.779 119.451 118.700 -0.047 0.000 2.205 74 N HA 0.259 4.999 4.740 0.001 0.000 0.201 74 N C -0.399 175.121 175.510 0.017 0.000 1.128 74 N CA 0.280 53.322 53.050 -0.013 0.000 0.867 74 N CB 1.714 40.202 38.487 0.001 0.000 0.996 74 N HN 0.177 nan 8.380 nan 0.000 0.503 75 V N 1.149 121.081 119.914 0.030 0.000 2.686 75 V HA 0.307 4.427 4.120 0.001 0.000 0.306 75 V C -0.040 176.084 176.094 0.050 0.000 1.065 75 V CA -0.892 61.431 62.300 0.039 0.000 0.894 75 V CB 2.701 34.545 31.823 0.035 0.000 1.004 75 V HN -0.291 nan 8.190 nan 0.000 0.424 76 V N 4.388 124.329 119.914 0.045 0.000 2.415 76 V HA 0.190 4.311 4.120 0.001 0.000 0.267 76 V C 0.995 177.092 176.094 0.006 0.000 1.042 76 V CA 0.294 62.610 62.300 0.025 0.000 1.000 76 V CB 0.571 32.397 31.823 0.004 0.000 1.015 76 V HN 1.024 nan 8.190 nan 0.000 0.478 77 E N 3.414 123.617 120.200 0.006 0.000 2.460 77 E HA 0.275 4.625 4.350 0.001 0.000 0.200 77 E C 1.605 178.199 176.600 -0.011 0.000 1.011 77 E CA 0.640 57.044 56.400 0.006 0.000 0.912 77 E CB 0.775 30.490 29.700 0.025 0.000 0.953 77 E HN 1.009 nan 8.360 nan 0.000 0.494 78 G N 1.312 110.092 108.800 -0.034 0.000 2.229 78 G HA2 -0.162 3.798 3.960 0.001 0.000 0.189 78 G HA3 -0.162 3.798 3.960 0.001 0.000 0.189 78 G C 0.566 175.436 174.900 -0.051 0.000 1.000 78 G CA -0.194 44.879 45.100 -0.046 0.000 0.663 78 G HN 0.114 nan 8.290 nan 0.000 0.493 79 N N 0.735 119.410 118.700 -0.041 0.000 2.177 79 N HA 0.191 4.932 4.740 0.001 0.000 0.218 79 N C -0.030 175.452 175.510 -0.048 0.000 1.182 79 N CA 0.145 53.175 53.050 -0.034 0.000 0.882 79 N CB 0.819 39.304 38.487 -0.005 0.000 1.052 79 N HN 0.518 nan 8.380 nan 0.000 0.519 80 E N 1.091 121.229 120.200 -0.102 0.000 2.366 80 E HA 0.199 4.549 4.350 0.001 0.000 0.266 80 E C -0.161 176.311 176.600 -0.212 0.000 1.051 80 E CA 0.296 56.608 56.400 -0.145 0.000 0.884 80 E CB 0.894 30.402 29.700 -0.321 0.000 1.006 80 E HN 0.057 nan 8.360 nan 0.000 0.417 81 Q N 1.510 121.254 119.800 -0.094 0.000 2.321 81 Q HA 0.408 4.748 4.340 0.001 0.000 0.270 81 Q C -1.258 174.838 176.000 0.159 0.000 1.032 81 Q CA -0.677 55.088 55.803 -0.064 0.000 0.784 81 Q CB 1.356 30.090 28.738 -0.006 0.000 1.264 81 Q HN 0.361 nan 8.270 nan 0.000 0.448 82 F N 3.299 123.229 119.950 -0.034 0.000 2.402 82 F HA 0.559 5.087 4.527 0.000 0.000 0.355 82 F C -0.080 175.694 175.800 -0.044 0.000 1.123 82 F CA -1.256 56.718 58.000 -0.044 0.000 1.021 82 F CB 0.674 39.645 39.000 -0.047 0.000 1.160 82 F HN 0.333 nan 8.300 nan 0.000 0.451 83 I N 1.942 122.585 120.570 0.122 0.000 2.534 83 I HA 0.235 4.405 4.170 0.001 0.000 0.288 83 I C -0.099 176.014 176.117 -0.007 0.000 1.077 83 I CA -0.571 60.752 61.300 0.038 0.000 1.051 83 I CB 2.116 40.122 38.000 0.010 0.000 1.234 83 I HN 0.321 nan 8.210 nan 0.000 0.425 84 S N 3.831 119.518 115.700 -0.022 0.000 2.562 84 S HA 0.382 4.852 4.470 0.001 0.000 0.281 84 S C 0.420 174.983 174.600 -0.062 0.000 1.333 84 S CA -0.602 57.572 58.200 -0.044 0.000 1.052 84 S CB 1.018 64.194 63.200 -0.041 0.000 0.884 84 S HN 0.680 nan 8.310 nan 0.000 0.506 85 A N 2.243 125.023 122.820 -0.066 0.000 2.440 85 A HA 0.364 4.684 4.320 0.001 0.000 0.251 85 A C 1.262 178.797 177.584 -0.081 0.000 1.089 85 A CA -0.168 51.820 52.037 -0.081 0.000 0.779 85 A CB 0.108 19.074 19.000 -0.056 0.000 1.022 85 A HN 0.924 nan 8.150 nan 0.000 0.492 86 S N 1.267 116.899 115.700 -0.114 0.000 2.470 86 S HA 0.207 4.678 4.470 0.001 0.000 0.222 86 S C 0.520 175.079 174.600 -0.068 0.000 1.024 86 S CA 0.614 58.758 58.200 -0.094 0.000 0.931 86 S CB -0.017 63.113 63.200 -0.118 0.000 0.791 86 S HN 0.777 nan 8.310 nan 0.000 0.513 87 K N 0.237 120.590 120.400 -0.078 0.000 2.557 87 K HA 0.531 4.851 4.320 0.001 0.000 0.261 87 K C -1.847 174.773 176.600 0.033 0.000 0.932 87 K CA -0.335 55.945 56.287 -0.012 0.000 0.829 87 K CB 2.018 34.510 32.500 -0.013 0.000 1.358 87 K HN 0.102 nan 8.250 nan 0.000 0.430 88 S N 2.784 118.551 115.700 0.112 0.000 2.526 88 S HA 0.619 5.090 4.470 0.001 0.000 0.293 88 S C -0.877 173.832 174.600 0.181 0.000 1.092 88 S CA -0.685 57.620 58.200 0.176 0.000 0.980 88 S CB 0.933 64.282 63.200 0.249 0.000 1.048 88 S HN 0.468 nan 8.310 nan 0.000 0.483 89 I N 2.552 123.248 120.570 0.209 0.000 2.493 89 I HA 0.280 4.451 4.170 0.001 0.000 0.279 89 I C -0.631 175.633 176.117 0.244 0.000 1.045 89 I CA -0.683 60.740 61.300 0.205 0.000 1.106 89 I CB 1.546 39.677 38.000 0.218 0.000 1.216 89 I HN 0.262 nan 8.210 nan 0.000 0.459 90 V N 5.106 125.092 119.914 0.120 0.000 2.715 90 V HA 0.025 4.146 4.120 0.001 0.000 0.299 90 V C 0.832 176.995 176.094 0.116 0.000 1.054 90 V CA -0.213 62.123 62.300 0.060 0.000 1.077 90 V CB 0.696 32.462 31.823 -0.095 0.000 0.972 90 V HN 0.614 nan 8.190 nan 0.000 0.484 91 H N 7.928 126.937 119.070 -0.101 0.000 3.064 91 H HA 0.005 4.562 4.556 0.001 0.000 0.329 91 H C -1.399 173.831 175.328 -0.163 0.000 1.020 91 H CA -0.835 54.977 56.048 -0.393 0.000 1.402 91 H CB 1.534 30.914 29.762 -0.635 0.000 1.379 91 H HN 0.426 nan 8.280 nan 0.000 0.594 92 P HA -0.100 nan 4.420 nan 0.000 0.218 92 P C 0.708 177.988 177.300 -0.033 0.000 1.148 92 P CA 1.040 64.019 63.100 -0.203 0.000 0.822 92 P CB 0.353 31.900 31.700 -0.255 0.000 0.784 93 S N -2.072 113.698 115.700 0.116 0.000 2.572 93 S HA 0.076 4.546 4.470 0.001 0.000 0.228 93 S C 0.295 175.002 174.600 0.177 0.000 0.963 93 S CA -0.615 57.688 58.200 0.173 0.000 0.939 93 S CB -0.862 62.457 63.200 0.198 0.000 0.804 93 S HN 0.101 nan 8.310 nan 0.000 0.480 94 Y N 4.078 124.418 120.300 0.067 0.000 2.717 94 Y HA 0.126 4.676 4.550 0.001 0.000 0.330 94 Y C 0.204 176.102 175.900 -0.004 0.000 1.217 94 Y CA -0.299 57.797 58.100 -0.006 0.000 1.506 94 Y CB 0.154 38.595 38.460 -0.031 0.000 1.268 94 Y HN 0.078 nan 8.280 nan 0.000 0.561 95 N N 3.824 122.164 118.700 -0.600 0.000 2.479 95 N HA 0.071 4.812 4.740 0.001 0.000 0.261 95 N C 0.217 175.239 175.510 -0.813 0.000 0.979 95 N CA 0.307 53.023 53.050 -0.557 0.000 0.930 95 N CB 1.393 39.735 38.487 -0.241 0.000 1.172 95 N HN 0.782 nan 8.380 nan 0.000 0.499 96 S N 2.086 117.315 115.700 -0.786 0.000 2.481 96 S HA -0.097 4.373 4.470 0.001 0.000 0.231 96 S C 1.339 175.903 174.600 -0.060 0.000 0.996 96 S CA 0.644 58.597 58.200 -0.412 0.000 0.942 96 S CB 0.042 63.165 63.200 -0.129 0.000 0.768 96 S HN 0.739 nan 8.310 nan 0.000 0.520 97 E N 1.544 121.653 120.200 -0.152 0.000 2.112 97 E HA -0.113 4.238 4.350 0.001 0.000 0.190 97 E C 1.742 178.195 176.600 -0.246 0.000 0.979 97 E CA 1.545 57.849 56.400 -0.160 0.000 0.814 97 E CB -0.060 29.555 29.700 -0.142 0.000 0.762 97 E HN 0.810 nan 8.360 nan 0.000 0.460 98 T N -3.277 111.146 114.554 -0.218 0.000 3.001 98 T HA 0.014 4.365 4.350 0.001 0.000 0.251 98 T C 0.119 174.676 174.700 -0.237 0.000 1.040 98 T CA -0.184 61.747 62.100 -0.282 0.000 0.985 98 T CB 0.012 68.776 68.868 -0.173 0.000 1.011 98 T HN 0.190 nan 8.240 nan 0.000 0.509 99 Y N 0.871 120.996 120.300 -0.292 0.000 4.079 99 Y HA -0.167 4.383 4.550 0.001 0.000 0.223 99 Y C 0.464 176.394 175.900 0.050 0.000 1.155 99 Y CA -0.368 57.689 58.100 -0.072 0.000 1.805 99 Y CB -2.917 35.472 38.460 -0.118 0.000 1.571 99 Y HN 0.425 nan 8.280 nan 0.000 0.654 100 N N 2.610 121.380 118.700 0.116 0.000 2.483 100 N HA 0.101 4.842 4.740 0.001 0.000 0.264 100 N C 0.328 175.911 175.510 0.123 0.000 1.197 100 N CA 0.841 53.956 53.050 0.109 0.000 0.927 100 N CB 0.127 38.639 38.487 0.042 0.000 1.065 100 N HN 0.287 nan 8.380 nan 0.000 0.461 101 N N 1.232 119.992 118.700 0.099 0.000 2.756 101 N HA -0.223 4.517 4.740 0.001 0.000 0.248 101 N C -1.299 174.171 175.510 -0.066 0.000 1.062 101 N CA 0.418 53.413 53.050 -0.091 0.000 0.696 101 N CB -1.058 37.302 38.487 -0.213 0.000 0.946 101 N HN 0.649 nan 8.380 nan 0.000 0.548 102 D N 1.332 121.736 120.400 0.007 0.000 2.551 102 D HA 0.442 5.082 4.640 0.001 0.000 0.223 102 D C 0.006 176.177 176.300 -0.215 0.000 1.144 102 D CA 0.087 54.055 54.000 -0.054 0.000 1.025 102 D CB -0.180 40.677 40.800 0.095 0.000 1.085 102 D HN 0.502 nan 8.370 nan 0.000 0.506 103 I N 2.438 122.815 120.570 -0.323 0.000 2.775 103 I HA 0.397 4.567 4.170 0.001 0.000 0.295 103 I C -1.596 174.461 176.117 -0.100 0.000 1.287 103 I CA -0.872 60.284 61.300 -0.240 0.000 1.029 103 I CB 1.511 39.255 38.000 -0.426 0.000 1.282 103 I HN 0.210 nan 8.210 nan 0.000 0.426 104 M N 6.793 126.423 119.600 0.049 0.000 2.470 104 M HA 0.591 5.072 4.480 0.001 0.000 0.285 104 M C -2.327 174.111 176.300 0.231 0.000 1.213 104 M CA -0.769 54.634 55.300 0.172 0.000 0.901 104 M CB 2.381 35.020 32.600 0.065 0.000 1.718 104 M HN 0.437 nan 8.290 nan 0.000 0.469 105 L N 3.313 124.702 121.223 0.277 0.000 2.317 105 L HA 0.687 5.027 4.340 0.001 0.000 0.281 105 L C -1.054 176.011 176.870 0.324 0.000 1.024 105 L CA -0.725 54.277 54.840 0.270 0.000 0.810 105 L CB 2.066 44.205 42.059 0.133 0.000 1.240 105 L HN 0.702 nan 8.230 nan 0.000 0.427 106 I N 3.063 123.820 120.570 0.311 0.000 2.447 106 I HA 0.343 4.513 4.170 0.001 0.000 0.287 106 I C -0.334 175.743 176.117 -0.066 0.000 1.023 106 I CA -0.612 60.767 61.300 0.131 0.000 1.083 106 I CB 1.978 40.018 38.000 0.067 0.000 1.245 106 I HN 0.504 nan 8.210 nan 0.000 0.434 107 K N 6.632 126.771 120.400 -0.434 0.000 2.143 107 K HA 0.578 4.898 4.320 0.001 0.000 0.272 107 K C -0.889 175.427 176.600 -0.473 0.000 1.001 107 K CA -0.593 55.114 56.287 -0.967 0.000 0.915 107 K CB 1.119 32.847 32.500 -1.287 0.000 1.047 107 K HN 0.550 nan 8.250 nan 0.000 0.458 108 L N 4.790 125.757 121.223 -0.427 0.000 2.349 108 L HA 0.154 4.494 4.340 0.001 0.000 0.275 108 L C 1.576 178.318 176.870 -0.213 0.000 1.115 108 L CA -0.134 54.565 54.840 -0.236 0.000 0.820 108 L CB 1.097 43.057 42.059 -0.165 0.000 1.135 108 L HN 0.807 nan 8.230 nan 0.000 0.445 109 K N 1.793 122.110 120.400 -0.139 0.000 2.147 109 K HA -0.094 4.226 4.320 0.001 0.000 0.205 109 K C 0.460 177.007 176.600 -0.089 0.000 1.049 109 K CA 1.114 57.337 56.287 -0.107 0.000 0.936 109 K CB 0.271 32.727 32.500 -0.072 0.000 0.722 109 K HN 0.741 nan 8.250 nan 0.000 0.446 110 S N -0.891 114.762 115.700 -0.079 0.000 2.549 110 S HA 0.659 5.129 4.470 0.001 0.000 0.280 110 S C -0.715 173.849 174.600 -0.059 0.000 1.109 110 S CA -0.906 57.260 58.200 -0.058 0.000 0.905 110 S CB 1.884 65.062 63.200 -0.036 0.000 1.081 110 S HN 0.256 nan 8.310 nan 0.000 0.477 111 A N 1.647 124.440 122.820 -0.044 0.000 2.511 111 A HA 0.609 4.929 4.320 0.001 0.000 0.242 111 A C 0.870 178.444 177.584 -0.016 0.000 1.069 111 A CA 0.026 52.045 52.037 -0.030 0.000 0.763 111 A CB -0.718 18.275 19.000 -0.012 0.000 1.001 111 A HN 1.720 nan 8.150 nan 0.000 0.498 112 A N 2.735 125.552 122.820 -0.005 0.000 2.483 112 A HA 0.477 4.797 4.320 0.001 0.000 0.238 112 A C 0.841 178.431 177.584 0.010 0.000 1.070 112 A CA 0.303 52.345 52.037 0.008 0.000 0.770 112 A CB -0.208 18.806 19.000 0.024 0.000 1.008 112 A HN 1.615 nan 8.150 nan 0.000 0.497 113 S N 2.532 118.236 115.700 0.007 0.000 2.400 113 S HA 0.462 4.932 4.470 0.001 0.000 0.295 113 S C -0.186 174.423 174.600 0.015 0.000 1.113 113 S CA -0.540 57.664 58.200 0.007 0.000 1.064 113 S CB -0.086 63.113 63.200 -0.002 0.000 0.990 113 S HN 0.488 nan 8.310 nan 0.000 0.502 114 L N 4.233 125.469 121.223 0.022 0.000 2.380 114 L HA 0.418 4.759 4.340 0.001 0.000 0.273 114 L C 0.408 177.293 176.870 0.025 0.000 1.138 114 L CA -0.245 54.613 54.840 0.030 0.000 0.832 114 L CB 0.037 42.118 42.059 0.036 0.000 1.124 114 L HN 0.882 nan 8.230 nan 0.000 0.454 115 N N -0.875 117.842 118.700 0.028 0.000 3.364 115 N HA 0.143 4.883 4.740 0.001 0.000 0.294 115 N C 0.226 175.753 175.510 0.028 0.000 1.562 115 N CA -0.245 52.819 53.050 0.022 0.000 0.862 115 N CB 0.521 39.016 38.487 0.013 0.000 1.691 115 N HN 0.282 nan 8.380 nan 0.000 0.572 116 S N -1.061 114.653 115.700 0.023 0.000 2.447 116 S HA -0.018 4.452 4.470 0.001 0.000 0.233 116 S C 1.056 175.672 174.600 0.026 0.000 1.006 116 S CA 0.485 58.700 58.200 0.026 0.000 0.957 116 S CB -0.412 62.800 63.200 0.021 0.000 0.773 116 S HN 0.546 nan 8.310 nan 0.000 0.507 117 R N 0.122 120.635 120.500 0.022 0.000 2.312 117 R HA 0.334 4.674 4.340 0.001 0.000 0.205 117 R C -0.694 175.622 176.300 0.027 0.000 0.904 117 R CA 0.149 56.261 56.100 0.019 0.000 1.052 117 R CB 0.679 30.988 30.300 0.016 0.000 1.014 117 R HN 0.276 nan 8.270 nan 0.000 0.503 118 V N 1.191 121.127 119.914 0.036 0.000 2.501 118 V HA 0.528 4.648 4.120 0.001 0.000 0.277 118 V C -0.844 175.288 176.094 0.063 0.000 1.004 118 V CA -0.724 61.605 62.300 0.049 0.000 0.862 118 V CB 1.325 33.172 31.823 0.041 0.000 1.035 118 V HN 0.175 nan 8.190 nan 0.000 0.448 119 A N 3.121 125.995 122.820 0.090 0.000 2.539 119 A HA 0.935 5.256 4.320 0.001 0.000 0.296 119 A C -0.023 177.653 177.584 0.154 0.000 1.073 119 A CA -0.361 51.741 52.037 0.108 0.000 0.700 119 A CB 2.013 21.082 19.000 0.114 0.000 1.296 119 A HN 0.917 nan 8.150 nan 0.000 0.405 120 S N 0.388 116.162 115.700 0.123 0.000 2.617 120 S HA 0.649 5.120 4.470 0.001 0.000 0.269 120 S C -0.180 174.474 174.600 0.090 0.000 1.292 120 S CA -0.277 57.992 58.200 0.115 0.000 1.010 120 S CB 0.913 64.161 63.200 0.080 0.000 0.944 120 S HN 1.250 nan 8.310 nan 0.000 0.536 121 I N 1.186 121.766 120.570 0.016 0.000 2.441 121 I HA 0.453 4.623 4.170 0.001 0.000 0.295 121 I C -0.061 176.002 176.117 -0.089 0.000 0.994 121 I CA -0.166 61.045 61.300 -0.148 0.000 1.144 121 I CB 1.858 39.550 38.000 -0.512 0.000 1.314 121 I HN 0.779 nan 8.210 nan 0.000 0.445 122 S N 6.596 122.245 115.700 -0.085 0.000 2.572 122 S HA 0.417 4.887 4.470 0.001 0.000 0.279 122 S C -0.054 174.516 174.600 -0.050 0.000 1.341 122 S CA -0.461 57.709 58.200 -0.051 0.000 1.043 122 S CB 0.263 63.437 63.200 -0.042 0.000 0.887 122 S HN 0.474 nan 8.310 nan 0.000 0.516 123 L N 4.177 125.385 121.223 -0.024 0.000 2.436 123 L HA 0.326 4.666 4.340 0.001 0.000 0.265 123 L C -1.934 174.930 176.870 -0.010 0.000 1.168 123 L CA -2.005 52.831 54.840 -0.007 0.000 0.815 123 L CB 0.125 42.188 42.059 0.006 0.000 1.109 123 L HN 0.378 nan 8.230 nan 0.000 0.462 124 P HA 0.108 nan 4.420 nan 0.000 0.272 124 P C -0.473 176.824 177.300 -0.006 0.000 1.223 124 P CA -0.374 62.720 63.100 -0.010 0.000 0.784 124 P CB 0.624 32.320 31.700 -0.006 0.000 0.923 128 c N 1.909 120.480 118.600 -0.049 0.000 2.656 128 c HA 0.823 5.394 4.570 0.001 0.000 0.391 128 c C 1.448 175.476 174.090 -0.103 0.000 1.300 128 c CA 0.309 56.592 56.329 -0.077 0.000 2.302 128 c CB -0.077 42.388 42.510 -0.074 0.000 2.655 128 c HN 1.129 nan 8.230 nan 0.000 0.656 129 A N 2.011 124.735 122.820 -0.161 0.000 2.293 129 A HA 0.669 4.989 4.320 0.001 0.000 0.302 129 A C 0.354 177.834 177.584 -0.174 0.000 1.119 129 A CA -0.186 51.751 52.037 -0.168 0.000 0.823 129 A CB 0.417 19.288 19.000 -0.215 0.000 1.097 129 A HN 1.078 nan 8.150 nan 0.000 0.491 133 G N 0.495 109.261 108.800 -0.056 0.000 2.217 133 G HA2 -0.102 3.859 3.960 0.001 0.000 0.246 133 G HA3 -0.102 3.859 3.960 0.001 0.000 0.246 133 G C 0.524 175.392 174.900 -0.053 0.000 0.990 133 G CA 0.712 45.782 45.100 -0.049 0.000 0.627 133 G HN 1.700 nan 8.290 nan 0.000 0.522 134 T N 2.921 117.434 114.554 -0.069 0.000 2.916 134 T HA 0.442 4.793 4.350 0.001 0.000 0.303 134 T C 0.368 175.031 174.700 -0.061 0.000 1.025 134 T CA 0.110 62.171 62.100 -0.066 0.000 1.142 134 T CB 1.196 70.011 68.868 -0.088 0.000 0.947 134 T HN 0.296 nan 8.240 nan 0.000 0.544 135 Q N 1.401 121.178 119.800 -0.038 0.000 2.259 135 Q HA 0.412 4.752 4.340 0.001 0.000 0.249 135 Q C -0.547 175.441 176.000 -0.020 0.000 0.914 135 Q CA -0.197 55.593 55.803 -0.022 0.000 0.904 135 Q CB 1.236 29.977 28.738 0.005 0.000 1.213 135 Q HN 0.707 nan 8.270 nan 0.000 0.428 136 c N 1.738 120.330 118.600 -0.014 0.000 2.889 136 c HA 0.618 5.188 4.570 0.001 0.000 0.307 136 c C -0.564 173.538 174.090 0.019 0.000 1.251 136 c CA -0.877 55.446 56.329 -0.011 0.000 1.593 136 c CB 1.485 43.973 42.510 -0.037 0.000 2.104 136 c HN 0.765 nan 8.230 nan 0.000 0.476 137 L N 2.459 123.701 121.223 0.031 0.000 2.305 137 L HA 0.730 5.070 4.340 0.001 0.000 0.284 137 L C -0.821 176.067 176.870 0.030 0.000 1.013 137 L CA -0.005 54.866 54.840 0.051 0.000 0.819 137 L CB 0.419 42.531 42.059 0.087 0.000 1.227 137 L HN 0.582 nan 8.230 nan 0.000 0.417 138 I N 4.190 124.760 120.570 0.000 0.000 2.474 138 I HA 0.645 4.815 4.170 0.001 0.000 0.294 138 I C -0.342 175.746 176.117 -0.048 0.000 1.005 138 I CA -0.382 60.912 61.300 -0.010 0.000 1.113 138 I CB 1.983 39.973 38.000 -0.016 0.000 1.289 138 I HN 0.722 nan 8.210 nan 0.000 0.436 139 S N 3.194 118.862 115.700 -0.054 0.000 2.579 139 S HA 1.006 5.477 4.470 0.001 0.000 0.272 139 S C -0.535 173.962 174.600 -0.171 0.000 1.141 139 S CA -0.730 57.366 58.200 -0.173 0.000 0.843 139 S CB 2.506 65.563 63.200 -0.237 0.000 1.122 139 S HN 1.144 nan 8.310 nan 0.000 0.468 140 G N -0.283 108.330 108.800 -0.313 0.000 2.313 140 G HA2 0.381 4.341 3.960 0.001 0.000 0.296 140 G HA3 0.381 4.341 3.960 0.001 0.000 0.296 140 G C -1.427 173.256 174.900 -0.361 0.000 1.356 140 G CA -0.804 44.131 45.100 -0.276 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.552 141 W N 1.244 122.502 121.300 -0.070 0.000 3.194 141 W HA 0.395 5.055 4.660 0.000 0.000 0.408 141 W C 1.086 177.635 176.519 0.050 0.000 1.072 141 W CA -0.104 57.164 57.345 -0.130 0.000 1.953 141 W CB 0.736 29.921 29.460 -0.459 0.000 1.091 141 W HN 0.799 nan 8.180 nan 0.000 0.699 142 G N 1.211 110.175 108.800 0.274 0.000 2.653 142 G HA2 -0.070 3.891 3.960 0.001 0.000 0.265 142 G HA3 -0.070 3.891 3.960 0.001 0.000 0.265 142 G C 0.070 175.011 174.900 0.068 0.000 1.237 142 G CA -0.404 44.878 45.100 0.304 0.000 0.946 142 G HN -0.042 nan 8.290 nan 0.000 0.522 143 N N -0.919 117.674 118.700 -0.179 0.000 2.353 143 N HA -0.004 4.737 4.740 0.001 0.000 0.248 143 N C 1.441 176.810 175.510 -0.234 0.000 1.240 143 N CA 0.822 53.528 53.050 -0.573 0.000 0.862 143 N CB 0.925 39.110 38.487 -0.503 0.000 1.086 143 N HN 0.478 nan 8.380 nan 0.000 0.453 144 T N -1.529 112.893 114.554 -0.220 0.000 3.054 144 T HA 0.318 4.669 4.350 0.001 0.000 0.255 144 T C 0.552 175.201 174.700 -0.083 0.000 1.035 144 T CA 0.061 62.096 62.100 -0.108 0.000 0.941 144 T CB -0.186 68.637 68.868 -0.076 0.000 1.026 144 T HN 0.580 nan 8.240 nan 0.000 0.533 145 K N 0.537 120.875 120.400 -0.104 0.000 2.259 145 K HA 0.783 5.103 4.320 0.001 0.000 0.249 145 K C 0.890 177.466 176.600 -0.040 0.000 0.942 145 K CA -0.256 55.995 56.287 -0.059 0.000 0.816 145 K CB 1.571 34.039 32.500 -0.054 0.000 1.155 145 K HN 0.002 nan 8.250 nan 0.000 0.428 146 S N -0.254 115.435 115.700 -0.018 0.000 2.458 146 S HA 0.240 4.710 4.470 0.001 0.000 0.223 146 S C 0.917 175.519 174.600 0.003 0.000 1.019 146 S CA 1.310 59.509 58.200 -0.001 0.000 0.937 146 S CB -0.114 63.089 63.200 0.005 0.000 0.788 146 S HN 1.326 nan 8.310 nan 0.000 0.511 147 S N -0.247 115.453 115.700 -0.001 0.000 2.561 147 S HA 0.673 5.143 4.470 0.001 0.000 0.303 147 S C 0.425 175.026 174.600 0.000 0.000 1.110 147 S CA -0.266 57.937 58.200 0.004 0.000 1.034 147 S CB 1.029 64.233 63.200 0.006 0.000 1.010 147 S HN 1.175 nan 8.310 nan 0.000 0.482 148 G N 1.200 110.005 108.800 0.007 0.000 2.632 148 G HA2 0.178 4.138 3.960 0.001 0.000 0.224 148 G HA3 0.178 4.138 3.960 0.001 0.000 0.224 148 G C -0.272 174.624 174.900 -0.007 0.000 1.341 148 G CA -0.055 45.050 45.100 0.008 0.000 0.880 148 G HN 1.564 nan 8.290 nan 0.000 0.566 149 T N -0.017 114.533 114.554 -0.006 0.000 3.109 149 T HA 0.651 5.002 4.350 0.001 0.000 0.311 149 T C -0.740 173.939 174.700 -0.035 0.000 1.011 149 T CA 0.459 62.543 62.100 -0.027 0.000 1.026 149 T CB 1.571 70.491 68.868 0.087 0.000 1.047 149 T HN 1.547 nan 8.240 nan 0.000 0.448 150 S N 2.620 118.219 115.700 -0.169 0.000 2.649 150 S HA 0.621 5.091 4.470 0.001 0.000 0.274 150 S C -1.903 172.564 174.600 -0.221 0.000 1.176 150 S CA -0.575 57.576 58.200 -0.082 0.000 0.988 150 S CB 0.604 63.781 63.200 -0.039 0.000 1.071 150 S HN 0.557 nan 8.310 nan 0.000 0.478 151 Y N 4.723 125.056 120.300 0.055 0.000 2.331 151 Y HA 0.521 5.071 4.550 0.001 0.000 0.338 151 Y C -1.742 174.200 175.900 0.070 0.000 0.992 151 Y CA -1.508 56.635 58.100 0.071 0.000 1.121 151 Y CB 1.443 39.951 38.460 0.080 0.000 1.184 151 Y HN 0.502 nan 8.280 nan 0.000 0.469 152 P HA 0.213 nan 4.420 nan 0.000 0.279 152 P C -0.565 176.870 177.300 0.226 0.000 1.252 152 P CA -0.324 62.871 63.100 0.158 0.000 0.811 152 P CB 1.914 33.674 31.700 0.100 0.000 1.035 153 D N -0.615 119.894 120.400 0.183 0.000 2.338 153 D HA 0.039 4.679 4.640 0.001 0.000 0.208 153 D C 0.736 177.218 176.300 0.303 0.000 0.997 153 D CA 0.636 54.746 54.000 0.184 0.000 0.880 153 D CB 0.266 41.127 40.800 0.101 0.000 0.980 153 D HN 0.246 nan 8.370 nan 0.000 0.509 154 V N -0.310 119.753 119.914 0.248 0.000 2.837 154 V HA 0.416 4.537 4.120 0.001 0.000 0.310 154 V C 0.202 176.327 176.094 0.052 0.000 1.059 154 V CA -1.259 61.182 62.300 0.236 0.000 1.004 154 V CB 1.609 33.493 31.823 0.103 0.000 1.045 154 V HN -0.127 nan 8.190 nan 0.000 0.465 155 L N 3.170 124.293 121.223 -0.167 0.000 2.453 155 L HA 0.389 4.729 4.340 0.001 0.000 0.272 155 L C 0.216 176.813 176.870 -0.454 0.000 1.182 155 L CA 0.667 55.061 54.840 -0.744 0.000 0.858 155 L CB -0.026 41.561 42.059 -0.787 0.000 1.120 155 L HN 0.746 nan 8.230 nan 0.000 0.474 156 K N 4.065 124.174 120.400 -0.485 0.000 2.156 156 K HA 0.536 4.856 4.320 0.001 0.000 0.254 156 K C -1.140 175.203 176.600 -0.428 0.000 0.950 156 K CA -0.438 55.628 56.287 -0.369 0.000 0.849 156 K CB 1.716 34.070 32.500 -0.243 0.000 1.100 156 K HN 0.594 nan 8.250 nan 0.000 0.434 157 c N 1.815 120.070 118.600 -0.574 0.000 2.712 157 c HA 0.666 5.237 4.570 0.001 0.000 0.308 157 c C -1.048 172.703 174.090 -0.566 0.000 1.201 157 c CA -0.815 55.128 56.329 -0.643 0.000 1.554 157 c CB 1.347 43.286 42.510 -0.952 0.000 2.117 157 c HN 0.759 nan 8.230 nan 0.000 0.480 158 L N 2.515 123.607 121.223 -0.219 0.000 2.464 158 L HA 0.713 5.053 4.340 0.001 0.000 0.266 158 L C -0.176 176.764 176.870 0.117 0.000 0.965 158 L CA -0.140 54.705 54.840 0.009 0.000 0.833 158 L CB 1.131 43.218 42.059 0.046 0.000 1.296 158 L HN 0.763 nan 8.230 nan 0.000 0.405 159 K N 3.416 123.952 120.400 0.228 0.000 2.234 159 K HA 0.952 5.272 4.320 0.001 0.000 0.282 159 K C -0.497 176.243 176.600 0.233 0.000 1.039 159 K CA 0.115 56.519 56.287 0.195 0.000 0.928 159 K CB 1.189 33.808 32.500 0.198 0.000 1.039 159 K HN 1.310 nan 8.250 nan 0.000 0.470 160 A N 3.770 126.658 122.820 0.115 0.000 2.517 160 A HA 0.813 5.134 4.320 0.001 0.000 0.297 160 A C -3.183 174.335 177.584 -0.110 0.000 1.050 160 A CA -1.498 50.534 52.037 -0.008 0.000 0.694 160 A CB 1.911 20.912 19.000 0.002 0.000 1.277 160 A HN 0.548 nan 8.150 nan 0.000 0.400 161 P HA 0.490 nan 4.420 nan 0.000 0.284 161 P C -0.446 176.787 177.300 -0.112 0.000 1.258 161 P CA -0.392 62.620 63.100 -0.146 0.000 0.824 161 P CB 0.863 32.467 31.700 -0.159 0.000 1.038 162 I N 2.175 122.707 120.570 -0.064 0.000 2.598 162 I HA 0.027 4.197 4.170 0.001 0.000 0.284 162 I C 0.895 177.006 176.117 -0.010 0.000 1.140 162 I CA 0.029 61.324 61.300 -0.008 0.000 1.420 162 I CB -0.149 37.777 38.000 -0.123 0.000 1.387 162 I HN 0.118 nan 8.210 nan 0.000 0.553 163 L N 5.855 127.105 121.223 0.047 0.000 2.399 163 L HA 0.264 4.604 4.340 0.001 0.000 0.266 163 L C 0.776 177.672 176.870 0.043 0.000 1.114 163 L CA -0.567 54.290 54.840 0.028 0.000 0.804 163 L CB 1.087 43.168 42.059 0.037 0.000 1.146 163 L HN 0.678 nan 8.230 nan 0.000 0.451 164 S N -0.433 115.281 115.700 0.023 0.000 2.573 164 S HA -0.013 4.457 4.470 0.001 0.000 0.277 164 S C 0.532 175.162 174.600 0.051 0.000 1.346 164 S CA -0.737 57.478 58.200 0.026 0.000 1.034 164 S CB 0.827 64.037 63.200 0.016 0.000 0.879 164 S HN 0.572 nan 8.310 nan 0.000 0.528 165 D N 1.715 122.145 120.400 0.051 0.000 2.149 165 D HA -0.119 4.521 4.640 0.001 0.000 0.198 165 D C 2.311 178.646 176.300 0.059 0.000 0.990 165 D CA 1.846 55.886 54.000 0.068 0.000 0.839 165 D CB -0.605 40.231 40.800 0.060 0.000 0.948 165 D HN 0.756 nan 8.370 nan 0.000 0.460 166 S N 0.393 116.117 115.700 0.041 0.000 2.382 166 S HA -0.169 4.301 4.470 0.001 0.000 0.228 166 S C 2.139 176.758 174.600 0.031 0.000 1.027 166 S CA 1.655 59.875 58.200 0.034 0.000 0.991 166 S CB -0.460 62.753 63.200 0.022 0.000 0.823 166 S HN 0.286 nan 8.310 nan 0.000 0.469 167 S N 0.805 116.522 115.700 0.027 0.000 2.368 167 S HA -0.131 4.339 4.470 0.001 0.000 0.224 167 S C 2.163 176.778 174.600 0.025 0.000 1.029 167 S CA 0.823 59.032 58.200 0.016 0.000 0.988 167 S CB -1.378 61.829 63.200 0.011 0.000 0.838 167 S HN 0.689 nan 8.310 nan 0.000 0.462 168 c N 2.174 120.811 118.600 0.061 0.000 2.436 168 c HA 0.029 4.599 4.570 0.001 0.000 0.277 168 c C 2.760 176.933 174.090 0.138 0.000 1.241 168 c CA 1.389 57.784 56.329 0.110 0.000 1.721 168 c CB -1.247 41.338 42.510 0.125 0.000 2.043 168 c HN 0.676 nan 8.230 nan 0.000 0.472 169 K N 0.378 120.843 120.400 0.109 0.000 2.155 169 K HA -0.062 4.259 4.320 0.001 0.000 0.203 169 K C 2.228 178.873 176.600 0.075 0.000 1.052 169 K CA 1.515 57.871 56.287 0.116 0.000 0.948 169 K CB -0.179 32.375 32.500 0.090 0.000 0.728 169 K HN 0.436 nan 8.250 nan 0.000 0.448 170 S N 0.954 116.673 115.700 0.031 0.000 2.382 170 S HA -0.131 4.339 4.470 0.001 0.000 0.228 170 S C 2.068 176.631 174.600 -0.063 0.000 1.027 170 S CA 1.201 59.397 58.200 -0.006 0.000 0.991 170 S CB -0.124 63.068 63.200 -0.013 0.000 0.823 170 S HN 0.428 nan 8.310 nan 0.000 0.469 171 A N 0.108 122.846 122.820 -0.136 0.000 1.930 171 A HA 0.035 4.355 4.320 0.001 0.000 0.217 171 A C 0.428 177.698 177.584 -0.524 0.000 1.175 171 A CA 0.955 52.753 52.037 -0.398 0.000 0.627 171 A CB -0.299 18.364 19.000 -0.561 0.000 0.815 171 A HN 0.546 nan 8.150 nan 0.000 0.443 172 Y N -0.555 119.777 120.300 0.054 0.000 2.511 172 Y HA 0.343 4.894 4.550 0.001 0.000 0.356 172 Y C -2.747 173.211 175.900 0.097 0.000 1.002 172 Y CA -3.420 54.745 58.100 0.108 0.000 1.127 172 Y CB 0.117 38.692 38.460 0.192 0.000 1.137 172 Y HN 0.088 nan 8.280 nan 0.000 0.652 173 P HA 0.094 nan 4.420 nan 0.000 0.264 173 P C 1.128 178.496 177.300 0.113 0.000 1.193 173 P CA 1.630 64.795 63.100 0.108 0.000 0.763 173 P CB 0.890 32.627 31.700 0.061 0.000 0.810 174 G N 2.980 111.838 108.800 0.095 0.000 2.225 174 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 174 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 174 G C 0.812 175.759 174.900 0.078 0.000 0.988 174 G CA 0.180 45.321 45.100 0.069 0.000 0.625 174 G HN 0.569 nan 8.290 nan 0.000 0.527 175 Q N -0.605 119.278 119.800 0.139 0.000 2.280 175 Q HA 0.361 4.702 4.340 0.001 0.000 0.228 175 Q C 0.503 176.633 176.000 0.215 0.000 0.857 175 Q CA -0.057 55.827 55.803 0.136 0.000 0.939 175 Q CB 0.994 29.841 28.738 0.182 0.000 1.114 175 Q HN 0.489 nan 8.270 nan 0.000 0.514 176 I N 2.423 123.124 120.570 0.218 0.000 2.331 176 I HA 0.161 4.331 4.170 0.001 0.000 0.292 176 I C 0.814 177.019 176.117 0.146 0.000 0.998 176 I CA 0.051 61.475 61.300 0.208 0.000 1.267 176 I CB 0.923 39.034 38.000 0.185 0.000 1.386 176 I HN 0.037 nan 8.210 nan 0.000 0.476 177 T N 1.188 115.828 114.554 0.145 0.000 2.937 177 T HA 0.268 4.619 4.350 0.001 0.000 0.283 177 T C 1.225 175.990 174.700 0.109 0.000 1.012 177 T CA -0.138 62.026 62.100 0.107 0.000 0.997 177 T CB 1.358 70.283 68.868 0.095 0.000 1.136 177 T HN 0.571 nan 8.240 nan 0.000 0.551 178 S N 0.360 116.108 115.700 0.080 0.000 2.474 178 S HA -0.103 4.368 4.470 0.001 0.000 0.235 178 S C 1.165 175.815 174.600 0.084 0.000 0.997 178 S CA 0.442 58.684 58.200 0.069 0.000 0.949 178 S CB -0.777 62.443 63.200 0.032 0.000 0.766 178 S HN 0.697 nan 8.310 nan 0.000 0.517 179 N N 1.103 119.867 118.700 0.106 0.000 2.434 179 N HA 0.286 5.026 4.740 0.001 0.000 0.196 179 N C -0.187 175.466 175.510 0.239 0.000 1.183 179 N CA 0.429 53.581 53.050 0.169 0.000 0.849 179 N CB -0.053 38.552 38.487 0.198 0.000 0.992 179 N HN 0.565 nan 8.380 nan 0.000 0.460 180 M N 0.028 119.756 119.600 0.214 0.000 2.572 180 M HA 0.467 4.947 4.480 0.001 0.000 0.299 180 M C -1.159 175.295 176.300 0.256 0.000 1.205 180 M CA -1.028 54.383 55.300 0.186 0.000 0.876 180 M CB 2.556 35.243 32.600 0.146 0.000 1.728 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -1.128 118.878 119.950 0.093 0.000 2.643 181 F HA 0.856 5.383 4.527 0.000 0.000 0.314 181 F C -1.494 174.366 175.800 0.099 0.000 1.096 181 F CA -1.181 56.867 58.000 0.080 0.000 0.953 181 F CB 0.908 39.952 39.000 0.072 0.000 1.345 181 F HN 0.481 nan 8.300 nan 0.000 0.468 182 c N 2.022 120.769 118.600 0.245 0.000 2.391 182 c HA 0.928 5.498 4.570 0.001 0.000 0.339 182 c C -0.020 174.253 174.090 0.305 0.000 1.205 182 c CA -0.183 56.242 56.329 0.159 0.000 1.937 182 c CB 0.645 43.222 42.510 0.112 0.000 2.341 182 c HN 1.032 nan 8.230 nan 0.000 0.516 183 A N 2.430 125.416 122.820 0.275 0.000 2.499 183 A HA 0.647 4.968 4.320 0.001 0.000 0.280 183 A C -1.497 176.143 177.584 0.094 0.000 1.135 183 A CA -0.339 51.785 52.037 0.146 0.000 0.744 183 A CB 0.285 19.295 19.000 0.016 0.000 1.213 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 2.854 123.188 120.300 0.056 0.000 2.367 184 Y HA 0.317 4.868 4.550 0.001 0.000 0.342 184 Y C 1.256 177.173 175.900 0.028 0.000 0.979 184 Y CA -0.488 57.635 58.100 0.038 0.000 1.161 184 Y CB 1.284 39.764 38.460 0.034 0.000 1.155 184 Y HN 0.650 nan 8.280 nan 0.000 0.503 185 L N 2.117 123.415 121.223 0.126 0.000 2.275 185 L HA -0.160 4.181 4.340 0.001 0.000 0.215 185 L C 2.284 179.199 176.870 0.076 0.000 1.119 185 L CA 1.408 56.291 54.840 0.072 0.000 0.790 185 L CB -0.460 41.620 42.059 0.035 0.000 0.919 185 L HN 0.904 nan 8.230 nan 0.000 0.443 186 E N 0.765 121.029 120.200 0.106 0.000 2.418 186 E HA 0.227 4.578 4.350 0.001 0.000 0.197 186 E C 1.225 177.858 176.600 0.055 0.000 1.026 186 E CA 0.676 57.116 56.400 0.067 0.000 0.862 186 E CB -0.419 29.317 29.700 0.061 0.000 0.799 186 E HN 0.543 nan 8.360 nan 0.000 0.518 187 G N 0.579 109.429 108.800 0.084 0.000 3.405 187 G HA2 -0.018 3.942 3.960 0.001 0.000 0.676 187 G HA3 -0.018 3.942 3.960 0.001 0.000 0.676 187 G C -0.097 174.823 174.900 0.033 0.000 1.039 187 G CA -0.172 44.964 45.100 0.061 0.000 0.855 187 G HN 0.809 nan 8.290 nan 0.000 0.443 188 K N 0.409 120.825 120.400 0.026 0.000 6.703 188 K HA 0.007 4.327 4.320 0.001 0.000 0.800 188 K C -0.574 176.132 176.600 0.177 0.000 2.378 188 K CA 1.321 57.646 56.287 0.063 0.000 1.724 188 K CB -0.304 32.170 32.500 -0.044 0.000 2.267 188 K HN 1.082 nan 8.250 nan 0.000 0.261 189 D N 0.209 120.688 120.400 0.132 0.000 2.710 189 D HA 0.338 4.978 4.640 0.001 0.000 0.276 189 D C -0.854 175.518 176.300 0.120 0.000 1.267 189 D CA 0.172 54.260 54.000 0.146 0.000 0.772 189 D CB 1.376 42.244 40.800 0.113 0.000 1.299 189 D HN 0.304 nan 8.370 nan 0.000 0.421 190 S N -0.375 115.414 115.700 0.148 0.000 2.655 190 S HA 0.744 5.214 4.470 0.001 0.000 0.265 190 S C 0.094 174.745 174.600 0.086 0.000 1.240 190 S CA -0.435 57.840 58.200 0.125 0.000 0.986 190 S CB 1.332 64.646 63.200 0.191 0.000 0.985 190 S HN 0.713 nan 8.310 nan 0.000 0.562 191 c N -0.312 118.345 118.600 0.094 0.000 3.314 191 c HA 0.462 5.032 4.570 0.001 0.000 0.344 191 c C -0.994 173.184 174.090 0.147 0.000 1.461 191 c CA -0.518 55.865 56.329 0.090 0.000 1.249 191 c CB 1.319 43.856 42.510 0.045 0.000 1.632 191 c HN 1.000 nan 8.230 nan 0.000 0.452 192 Q N 0.654 120.554 119.800 0.167 0.000 2.304 192 Q HA 0.333 4.674 4.340 0.001 0.000 0.315 192 Q C 1.072 177.276 176.000 0.340 0.000 1.075 192 Q CA 2.064 58.015 55.803 0.247 0.000 0.988 192 Q CB 0.378 29.270 28.738 0.258 0.000 1.146 192 Q HN 1.834 nan 8.270 nan 0.000 0.383 193 G N 4.592 113.604 108.800 0.353 0.000 2.234 193 G HA2 -0.221 3.739 3.960 0.001 0.000 0.235 193 G HA3 -0.221 3.739 3.960 0.001 0.000 0.235 193 G C 0.436 175.589 174.900 0.421 0.000 0.997 193 G CA 0.294 45.653 45.100 0.431 0.000 0.623 193 G HN 0.671 nan 8.290 nan 0.000 0.514 194 D N 1.038 121.618 120.400 0.300 0.000 2.333 194 D HA 0.173 4.814 4.640 0.001 0.000 0.208 194 D C 1.402 177.828 176.300 0.209 0.000 0.984 194 D CA 0.737 54.880 54.000 0.240 0.000 0.873 194 D CB 0.057 40.961 40.800 0.173 0.000 0.935 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.489 115.340 115.700 0.214 0.000 2.558 195 S HA 0.268 4.739 4.470 0.001 0.000 0.291 195 S C 1.582 176.217 174.600 0.058 0.000 1.306 195 S CA 0.843 59.154 58.200 0.185 0.000 1.056 195 S CB 0.892 64.251 63.200 0.265 0.000 0.836 195 S HN 0.480 nan 8.310 nan 0.000 0.504 196 G N 2.086 110.905 108.800 0.032 0.000 2.253 196 G HA2 -0.202 3.759 3.960 0.001 0.000 0.251 196 G HA3 -0.202 3.759 3.960 0.001 0.000 0.251 196 G C 0.442 175.383 174.900 0.067 0.000 0.998 196 G CA 0.047 45.142 45.100 -0.007 0.000 0.621 196 G HN 1.125 nan 8.290 nan 0.000 0.524 197 G N 0.691 109.560 108.800 0.115 0.000 2.588 197 G HA2 0.634 4.594 3.960 0.001 0.000 0.281 197 G HA3 0.634 4.594 3.960 0.001 0.000 0.281 197 G C -2.070 172.920 174.900 0.150 0.000 1.236 197 G CA -0.368 44.814 45.100 0.137 0.000 0.969 197 G HN 0.333 nan 8.290 nan 0.000 0.504 198 P HA 0.318 nan 4.420 nan 0.000 0.282 198 P C -0.797 176.574 177.300 0.119 0.000 1.249 198 P CA -0.374 62.827 63.100 0.168 0.000 0.806 198 P CB 1.815 33.696 31.700 0.302 0.000 0.984 199 V N 3.586 123.549 119.914 0.082 0.000 2.376 199 V HA 0.229 4.349 4.120 0.001 0.000 0.287 199 V C 0.210 176.322 176.094 0.029 0.000 1.015 199 V CA -0.659 61.651 62.300 0.017 0.000 0.834 199 V CB 1.784 33.576 31.823 -0.052 0.000 1.001 199 V HN 0.263 nan 8.190 nan 0.000 0.428 200 V N 4.180 124.103 119.914 0.015 0.000 2.417 200 V HA 0.492 4.612 4.120 0.001 0.000 0.291 200 V C -0.276 175.805 176.094 -0.021 0.000 1.024 200 V CA -0.297 61.983 62.300 -0.033 0.000 0.861 200 V CB 1.717 33.495 31.823 -0.074 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.436 201 c N 2.795 121.368 118.600 -0.045 0.000 2.397 201 c HA 0.537 5.107 4.570 0.001 0.000 0.325 201 c C 0.831 174.892 174.090 -0.048 0.000 1.201 201 c CA -0.833 55.467 56.329 -0.047 0.000 1.377 201 c CB 0.418 42.882 42.510 -0.077 0.000 2.038 201 c HN 1.022 nan 8.230 nan 0.000 0.457 202 S N 1.181 116.862 115.700 -0.031 0.000 3.641 202 S HA -0.119 4.351 4.470 0.001 0.000 0.346 202 S C 1.201 175.782 174.600 -0.032 0.000 1.074 202 S CA 1.646 59.829 58.200 -0.028 0.000 1.026 202 S CB -1.562 61.617 63.200 -0.035 0.000 0.908 202 S HN 2.521 nan 8.310 nan 0.000 0.479 203 G N -0.831 107.947 108.800 -0.036 0.000 2.159 203 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 203 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 203 G C -0.021 174.829 174.900 -0.083 0.000 0.977 203 G CA 0.833 45.904 45.100 -0.049 0.000 0.652 203 G HN 0.587 nan 8.290 nan 0.000 0.531 210 Q N 1.870 121.691 119.800 0.035 0.000 2.391 210 Q HA 0.491 4.831 4.340 0.001 0.000 0.211 210 Q C 0.640 176.802 176.000 0.270 0.000 0.908 210 Q CA 0.841 56.685 55.803 0.068 0.000 0.920 210 Q CB 1.696 30.393 28.738 -0.069 0.000 1.056 210 Q HN 0.732 nan 8.270 nan 0.000 0.523 211 G N 0.165 109.144 108.800 0.298 0.000 2.672 211 G HA2 0.678 4.638 3.960 0.001 0.000 0.292 211 G HA3 0.678 4.638 3.960 0.001 0.000 0.292 211 G C -1.307 173.724 174.900 0.218 0.000 1.375 211 G CA -0.573 44.755 45.100 0.380 0.000 0.890 211 G HN 0.016 nan 8.290 nan 0.000 0.476 212 I N 0.599 121.297 120.570 0.213 0.000 2.498 212 I HA 0.257 4.428 4.170 0.001 0.000 0.290 212 I C -0.006 176.260 176.117 0.249 0.000 1.032 212 I CA -1.099 60.312 61.300 0.184 0.000 1.073 212 I CB 2.410 40.478 38.000 0.114 0.000 1.251 212 I HN 0.138 nan 8.210 nan 0.000 0.426 213 V N 5.025 125.103 119.914 0.274 0.000 2.475 213 V HA -0.036 4.084 4.120 0.001 0.000 0.292 213 V C 0.838 177.017 176.094 0.142 0.000 1.003 213 V CA 0.805 63.241 62.300 0.225 0.000 1.120 213 V CB 0.617 32.579 31.823 0.231 0.000 0.937 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.172 120.875 115.700 0.005 0.000 3.142 214 S HA 0.360 4.830 4.470 0.001 0.000 0.223 214 S C -0.006 174.800 174.600 0.343 0.000 0.939 214 S CA 0.047 58.396 58.200 0.248 0.000 0.826 214 S CB 0.553 63.887 63.200 0.223 0.000 0.823 214 S HN 0.878 nan 8.310 nan 0.000 0.612 215 W N -0.175 121.040 121.300 -0.142 0.000 2.923 215 W HA 0.636 5.296 4.660 0.000 0.000 0.373 215 W C -0.348 176.001 176.519 -0.282 0.000 1.205 215 W CA -0.425 56.810 57.345 -0.182 0.000 1.180 215 W CB 0.267 29.581 29.460 -0.244 0.000 1.477 215 W HN 0.593 nan 8.180 nan 0.000 0.581 216 G N 0.142 108.958 108.800 0.027 0.000 2.341 216 G HA2 0.431 4.392 3.960 0.001 0.000 0.299 216 G HA3 0.431 4.392 3.960 0.001 0.000 0.299 216 G C -1.965 173.031 174.900 0.159 0.000 1.274 216 G CA 0.015 45.037 45.100 -0.129 0.000 0.853 216 G HN 0.763 nan 8.290 nan 0.000 0.493 220 c N 1.004 119.636 118.600 0.052 0.000 3.206 220 c HA 0.791 5.361 4.570 0.001 0.000 0.206 220 c C -0.496 173.622 174.090 0.046 0.000 1.836 220 c CA -0.616 55.742 56.329 0.049 0.000 1.382 220 c CB -0.873 41.659 42.510 0.038 0.000 2.405 220 c HN 0.599 nan 8.230 nan 0.000 0.516 221 Q N 0.891 120.719 119.800 0.046 0.000 2.896 221 Q HA 0.100 4.441 4.340 0.001 0.000 0.241 221 Q C -1.025 174.993 176.000 0.030 0.000 0.999 221 Q CA -0.401 55.422 55.803 0.034 0.000 0.912 221 Q CB 0.767 29.524 28.738 0.032 0.000 2.012 221 Q HN 0.701 nan 8.270 nan 0.000 0.489 222 K N 1.942 122.354 120.400 0.019 0.000 2.484 222 K HA 0.037 4.357 4.320 0.001 0.000 0.280 222 K C -0.026 176.569 176.600 -0.009 0.000 1.013 222 K CA 0.533 56.828 56.287 0.013 0.000 1.029 222 K CB 0.208 32.713 32.500 0.007 0.000 0.902 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 1.873 120.564 118.700 -0.016 0.000 2.741 223 N HA -0.161 4.579 4.740 0.001 0.000 0.251 223 N C -1.361 174.072 175.510 -0.127 0.000 1.112 223 N CA 1.319 54.333 53.050 -0.059 0.000 0.750 223 N CB -0.773 37.674 38.487 -0.067 0.000 1.119 223 N HN 0.697 nan 8.380 nan 0.000 0.561 224 K N 0.143 120.500 120.400 -0.073 0.000 2.827 224 K HA 0.257 4.578 4.320 0.001 0.000 0.186 224 K C -2.484 174.151 176.600 0.059 0.000 1.093 224 K CA -1.059 55.172 56.287 -0.092 0.000 0.993 224 K CB 2.110 34.602 32.500 -0.013 0.000 1.199 224 K HN 0.022 nan 8.250 nan 0.000 0.598 225 P HA 0.045 nan 4.420 nan 0.000 0.274 225 P C 0.275 177.619 177.300 0.072 0.000 1.256 225 P CA -0.215 62.942 63.100 0.096 0.000 0.795 225 P CB 0.726 32.475 31.700 0.082 0.000 1.038 226 G N -0.192 108.618 108.800 0.017 0.000 2.491 226 G HA2 0.403 4.363 3.960 0.001 0.000 0.242 226 G HA3 0.403 4.363 3.960 0.001 0.000 0.242 226 G C -0.553 174.017 174.900 -0.550 0.000 1.266 226 G CA -0.345 44.599 45.100 -0.261 0.000 0.844 226 G HN 0.341 nan 8.290 nan 0.000 0.571 227 V N 1.726 120.994 119.914 -1.076 0.000 2.459 227 V HA 0.495 4.615 4.120 0.001 0.000 0.295 227 V C -0.999 174.344 176.094 -1.251 0.000 1.029 227 V CA -0.696 60.905 62.300 -1.165 0.000 0.874 227 V CB 1.031 31.763 31.823 -1.818 0.000 0.985 227 V HN 0.647 nan 8.190 nan 0.000 0.438 228 Y N 0.615 120.531 120.300 -0.640 0.000 2.462 228 Y HA 0.492 5.042 4.550 0.000 0.000 0.346 228 Y C 0.736 176.395 175.900 -0.402 0.000 0.976 228 Y CA -0.875 56.867 58.100 -0.598 0.000 1.044 228 Y CB 1.988 39.805 38.460 -1.071 0.000 1.230 228 Y HN 0.555 nan 8.280 nan 0.000 0.455 229 T N 2.866 117.433 114.554 0.022 0.000 2.888 229 T HA 0.048 4.398 4.350 0.001 0.000 0.301 229 T C 0.061 174.937 174.700 0.294 0.000 1.001 229 T CA -0.476 61.709 62.100 0.142 0.000 1.147 229 T CB 0.235 69.157 68.868 0.091 0.000 0.931 229 T HN 0.406 nan 8.240 nan 0.000 0.541 230 K N 3.958 124.608 120.400 0.416 0.000 2.150 230 K HA 0.211 4.532 4.320 0.001 0.000 0.261 230 K C 0.964 177.824 176.600 0.433 0.000 1.127 230 K CA -0.326 56.264 56.287 0.505 0.000 0.989 230 K CB -0.093 32.651 32.500 0.407 0.000 1.475 230 K HN 0.391 nan 8.250 nan 0.000 0.391 231 V N 3.146 123.295 119.914 0.392 0.000 2.469 231 V HA -0.344 3.777 4.120 0.001 0.000 0.251 231 V C 2.330 178.592 176.094 0.280 0.000 1.064 231 V CA 1.877 64.397 62.300 0.366 0.000 1.066 231 V CB -1.034 30.931 31.823 0.238 0.000 0.667 231 V HN 0.984 nan 8.190 nan 0.000 0.461 232 c N 0.356 119.049 118.600 0.154 0.000 2.419 232 c HA -0.080 4.491 4.570 0.001 0.000 0.281 232 c C 2.270 176.369 174.090 0.014 0.000 1.336 232 c CA 0.594 56.961 56.329 0.065 0.000 1.770 232 c CB -1.637 40.879 42.510 0.009 0.000 1.929 232 c HN 0.573 nan 8.230 nan 0.000 0.509 233 N N 0.211 118.869 118.700 -0.070 0.000 2.512 233 N HA 0.017 4.757 4.740 0.001 0.000 0.183 233 N C 0.701 175.932 175.510 -0.465 0.000 1.073 233 N CA 1.023 53.882 53.050 -0.319 0.000 0.911 233 N CB -0.398 37.766 38.487 -0.538 0.000 0.964 233 N HN 0.764 nan 8.380 nan 0.000 0.447 234 Y N -1.228 119.144 120.300 0.120 0.000 2.481 234 Y HA 0.271 4.822 4.550 0.000 0.000 0.247 234 Y C 1.784 177.836 175.900 0.254 0.000 1.151 234 Y CA -0.285 57.949 58.100 0.224 0.000 1.238 234 Y CB 0.233 38.850 38.460 0.263 0.000 1.179 234 Y HN -0.200 nan 8.280 nan 0.000 0.524 235 V N -0.838 119.213 119.914 0.228 0.000 2.343 235 V HA -0.269 3.852 4.120 0.001 0.000 0.247 235 V C 2.107 178.273 176.094 0.120 0.000 1.051 235 V CA 2.384 64.775 62.300 0.150 0.000 1.036 235 V CB -0.608 31.263 31.823 0.080 0.000 0.654 235 V HN 0.355 nan 8.190 nan 0.000 0.451 236 S N -1.221 114.551 115.700 0.121 0.000 2.370 236 S HA -0.275 4.195 4.470 0.001 0.000 0.226 236 S C 1.514 176.195 174.600 0.135 0.000 1.033 236 S CA 1.965 60.222 58.200 0.096 0.000 1.011 236 S CB -0.506 62.747 63.200 0.087 0.000 0.852 236 S HN 0.801 nan 8.310 nan 0.000 0.457 237 W N 2.302 123.639 121.300 0.062 0.000 2.358 237 W HA -0.063 4.598 4.660 0.001 0.000 0.303 237 W C 1.662 178.187 176.519 0.011 0.000 1.208 237 W CA 0.980 58.364 57.345 0.066 0.000 1.274 237 W CB -0.504 29.072 29.460 0.194 0.000 1.138 237 W HN 0.193 nan 8.180 nan 0.000 0.515 238 I N 0.930 121.485 120.570 -0.025 0.000 2.127 238 I HA -0.361 3.809 4.170 0.001 0.000 0.241 238 I C 2.435 178.300 176.117 -0.421 0.000 1.075 238 I CA 1.882 62.958 61.300 -0.374 0.000 1.334 238 I CB -0.663 37.284 38.000 -0.089 0.000 1.040 238 I HN -0.056 nan 8.210 nan 0.000 0.405 239 K N 0.341 120.607 120.400 -0.224 0.000 2.057 239 K HA -0.202 4.118 4.320 0.001 0.000 0.207 239 K C 2.186 178.637 176.600 -0.249 0.000 1.049 239 K CA 1.372 57.530 56.287 -0.214 0.000 0.931 239 K CB -0.178 32.258 32.500 -0.108 0.000 0.714 239 K HN 0.401 nan 8.250 nan 0.000 0.440 240 Q N -0.091 119.578 119.800 -0.218 0.000 2.119 240 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 240 Q C 2.073 177.899 176.000 -0.290 0.000 0.972 240 Q CA 1.605 57.293 55.803 -0.191 0.000 0.847 240 Q CB -0.044 28.633 28.738 -0.102 0.000 0.903 240 Q HN 0.286 nan 8.270 nan 0.000 0.433 241 T N 1.979 116.235 114.554 -0.497 0.000 2.708 241 T HA -0.137 4.213 4.350 0.001 0.000 0.266 241 T C 1.989 176.338 174.700 -0.585 0.000 1.037 241 T CA 1.511 63.258 62.100 -0.589 0.000 1.146 241 T CB -0.331 67.927 68.868 -1.018 0.000 0.865 241 T HN 0.471 nan 8.240 nan 0.000 0.435 242 I N 0.346 120.435 120.570 -0.802 0.000 2.394 242 I HA 0.043 4.213 4.170 0.001 0.000 0.251 242 I C 2.609 178.489 176.117 -0.395 0.000 1.136 242 I CA 1.322 62.011 61.300 -1.018 0.000 1.425 242 I CB -0.584 36.599 38.000 -1.362 0.000 1.079 242 I HN 0.114 nan 8.210 nan 0.000 0.425 243 A N 0.699 123.352 122.820 -0.279 0.000 2.066 243 A HA -0.003 4.318 4.320 0.001 0.000 0.218 243 A C 2.231 179.775 177.584 -0.067 0.000 1.157 243 A CA 1.556 53.517 52.037 -0.126 0.000 0.670 243 A CB -0.515 18.420 19.000 -0.109 0.000 0.804 243 A HN 0.514 nan 8.150 nan 0.000 0.453 244 S N -0.341 115.307 115.700 -0.087 0.000 2.557 244 S HA 0.202 4.673 4.470 0.001 0.000 0.223 244 S C 0.071 174.681 174.600 0.018 0.000 0.969 244 S CA -0.288 57.891 58.200 -0.035 0.000 0.927 244 S CB -0.153 63.015 63.200 -0.053 0.000 0.806 244 S HN 0.686 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.671 38.487 0.307 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667