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 1btz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.102 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 3.829 123.742 119.914 -0.001 0.000 2.435 17 V HA 0.335 nan 4.120 nan 0.000 0.290 17 V C 0.101 176.203 176.094 0.012 0.000 1.030 17 V CA -1.689 60.609 62.300 -0.003 0.000 0.881 17 V CB 0.685 32.512 31.823 0.006 0.000 0.983 17 V HN 1.026 9.124 8.190 0.023 0.105 0.445 18 G N 6.607 115.410 108.800 0.004 0.000 2.176 18 G HA2 -0.356 nan 3.960 nan 0.000 0.252 18 G HA3 -0.356 nan 3.960 nan 0.000 0.252 18 G C -0.866 174.055 174.900 0.036 0.000 1.024 18 G CA 0.500 45.604 45.100 0.006 0.000 0.755 18 G HN 0.733 9.021 8.290 -0.004 0.000 0.507 19 G N -0.725 108.101 108.800 0.042 0.000 2.782 19 G HA2 0.575 nan 3.960 nan 0.000 0.201 19 G HA3 0.575 nan 3.960 nan 0.000 0.201 19 G C -1.678 173.315 174.900 0.154 0.000 1.374 19 G CA -1.132 44.019 45.100 0.086 0.000 1.039 19 G HN -0.538 7.760 8.290 0.013 0.000 0.576 20 Y N -6.697 113.585 120.300 -0.029 0.000 2.625 20 Y HA 0.361 nan 4.550 nan 0.000 0.338 20 Y C -1.755 174.121 175.900 -0.041 0.000 1.123 20 Y CA -2.565 55.517 58.100 -0.030 0.000 1.046 20 Y CB 0.672 39.118 38.460 -0.024 0.000 1.299 20 Y HN 0.146 8.221 8.280 -0.342 0.000 0.464 21 T N 2.381 116.948 114.554 0.022 0.000 2.799 21 T HA -0.045 nan 4.350 nan 0.000 0.296 21 T C 0.366 175.028 174.700 -0.063 0.000 0.947 21 T CA 0.912 62.978 62.100 -0.057 0.000 1.141 21 T CB -0.897 67.980 68.868 0.015 0.000 0.891 21 T HN 0.011 8.332 8.240 0.135 0.000 0.533 22 c N 5.758 124.238 118.600 -0.200 0.000 2.432 22 c HA -0.102 nan 4.570 nan 0.000 0.277 22 c C 0.520 174.598 174.090 -0.019 0.000 1.249 22 c CA 1.098 57.334 56.329 -0.155 0.000 1.725 22 c CB -0.028 42.345 42.510 -0.228 0.000 2.028 22 c HN 0.259 8.335 8.230 -0.257 0.000 0.477 23 G N -3.803 104.979 108.800 -0.030 0.000 2.770 23 G HA2 -0.216 nan 3.960 nan 0.000 0.686 23 G HA3 -0.216 nan 3.960 nan 0.000 0.686 23 G C -2.583 172.307 174.900 -0.018 0.000 1.180 23 G CA -0.964 44.135 45.100 -0.001 0.000 0.767 23 G HN -0.521 7.733 8.290 -0.061 0.000 0.646 24 A N 2.116 124.937 122.820 0.002 0.000 2.526 24 A HA -0.141 nan 4.320 nan 0.000 0.267 24 A C -0.430 177.152 177.584 -0.003 0.000 1.095 24 A CA 1.141 53.183 52.037 0.009 0.000 0.775 24 A CB -0.669 18.344 19.000 0.022 0.000 1.036 24 A HN 0.209 8.365 8.150 0.010 0.000 0.510 25 N N -0.499 118.193 118.700 -0.014 0.000 2.776 25 N HA -0.281 nan 4.740 nan 0.000 0.250 25 N C 0.333 175.814 175.510 -0.048 0.000 1.112 25 N CA 1.550 54.584 53.050 -0.027 0.000 0.733 25 N CB -1.236 37.249 38.487 -0.004 0.000 1.097 25 N HN 0.144 8.515 8.380 -0.014 0.000 0.558 26 T N -7.819 106.698 114.554 -0.062 0.000 3.100 26 T HA 0.049 nan 4.350 nan 0.000 0.253 26 T C 0.317 174.956 174.700 -0.102 0.000 1.118 26 T CA 1.338 63.407 62.100 -0.052 0.000 1.058 26 T CB 0.683 69.537 68.868 -0.024 0.000 0.953 26 T HN -0.366 7.807 8.240 -0.067 0.027 0.515 27 V N 3.050 122.839 119.914 -0.210 0.000 2.233 27 V HA 0.474 nan 4.120 nan 0.000 0.261 27 V C -1.469 174.292 176.094 -0.555 0.000 1.076 27 V CA -3.518 58.516 62.300 -0.443 0.000 1.001 27 V CB -0.761 30.779 31.823 -0.470 0.000 1.206 27 V HN 0.024 8.057 8.190 -0.192 0.041 0.468 28 P HA 0.006 nan 4.420 nan 0.000 0.237 28 P C -0.032 177.205 177.300 -0.105 0.000 1.178 28 P CA 1.661 64.670 63.100 -0.153 0.000 0.766 28 P CB -0.229 31.457 31.700 -0.022 0.000 0.876 29 Y N -5.100 115.219 120.300 0.032 0.000 2.457 29 Y HA 0.254 nan 4.550 nan 0.000 0.263 29 Y C -0.923 175.009 175.900 0.054 0.000 1.164 29 Y CA -3.403 54.722 58.100 0.043 0.000 1.274 29 Y CB -1.446 37.035 38.460 0.035 0.000 1.097 29 Y HN -0.464 7.103 8.280 -1.060 0.077 0.523 30 Q N 2.512 122.186 119.800 -0.210 0.000 2.286 30 Q HA 0.063 nan 4.340 nan 0.000 0.267 30 Q C -1.236 174.844 176.000 0.133 0.000 1.028 30 Q CA 0.238 56.015 55.803 -0.044 0.000 0.901 30 Q CB 0.172 28.775 28.738 -0.226 0.000 1.183 30 Q HN -0.554 7.382 8.270 -0.453 0.062 0.392 31 V N 1.500 121.532 119.914 0.197 0.000 2.881 31 V HA 0.872 nan 4.120 nan 0.000 0.316 31 V C -1.824 174.444 176.094 0.290 0.000 1.070 31 V CA -3.654 58.770 62.300 0.206 0.000 0.976 31 V CB 2.587 34.478 31.823 0.113 0.000 1.038 31 V HN 0.258 8.459 8.190 0.185 0.100 0.446 32 S N 0.314 116.106 115.700 0.153 0.000 2.451 32 S HA 0.661 nan 4.470 nan 0.000 0.301 32 S C -0.995 173.517 174.600 -0.145 0.000 1.116 32 S CA -1.828 56.397 58.200 0.041 0.000 1.093 32 S CB 1.607 64.614 63.200 -0.321 0.000 1.017 32 S HN 0.434 8.687 8.310 0.082 0.107 0.482 33 L N 6.111 127.110 121.223 -0.373 0.000 2.264 33 L HA 0.566 nan 4.340 nan 0.000 0.289 33 L C -1.711 174.706 176.870 -0.754 0.000 1.044 33 L CA -0.795 53.677 54.840 -0.612 0.000 0.807 33 L CB 0.262 41.746 42.059 -0.958 0.000 1.192 33 L HN 0.784 8.763 8.230 -0.418 0.000 0.425 38 G N -0.780 107.809 108.800 -0.351 0.000 2.238 38 G HA2 -0.233 nan 3.960 nan 0.000 0.217 38 G HA3 -0.233 nan 3.960 nan 0.000 0.217 38 G C -1.858 173.010 174.900 -0.053 0.000 0.996 38 G CA -0.080 44.915 45.100 -0.174 0.000 0.632 38 G HN 0.038 8.510 8.290 -0.289 -0.355 0.503 39 Y N -7.376 112.905 120.300 -0.031 0.000 2.662 39 Y HA 0.220 nan 4.550 nan 0.000 0.334 39 Y C -2.465 173.444 175.900 0.014 0.000 1.185 39 Y CA -2.732 55.351 58.100 -0.027 0.000 1.074 39 Y CB 0.662 39.108 38.460 -0.024 0.000 1.330 39 Y HN -0.928 6.918 8.280 -0.733 -0.006 0.458 40 H N 2.267 121.321 119.070 -0.027 0.000 3.004 40 H HA -0.182 nan 4.556 nan 0.000 0.316 40 H C -0.237 175.155 175.328 0.107 0.000 1.014 40 H CA 0.205 56.184 56.048 -0.114 0.000 1.454 40 H CB -0.108 29.554 29.762 -0.166 0.000 1.472 40 H HN 0.247 8.624 8.280 0.162 0.000 0.571 41 F N 2.703 122.321 119.950 -0.555 0.000 2.767 41 F HA 0.357 nan 4.527 nan 0.000 0.323 41 F C -1.427 174.161 175.800 -0.353 0.000 1.091 41 F CA -0.714 57.114 58.000 -0.287 0.000 1.192 41 F CB 1.138 40.074 39.000 -0.108 0.000 1.056 41 F HN 0.017 7.728 8.300 -0.981 0.000 0.571 42 c N -1.527 116.498 118.600 -0.959 0.000 3.253 42 c HA 0.253 nan 4.570 nan 0.000 0.342 42 c C -1.443 172.466 174.090 -0.302 0.000 1.306 42 c CA 0.042 56.107 56.329 -0.439 0.000 1.207 42 c CB 4.060 46.377 42.510 -0.322 0.000 1.479 42 c HN -0.802 6.519 8.230 -1.516 0.000 0.469 43 G N -0.829 108.002 108.800 0.053 0.000 2.613 43 G HA2 0.799 nan 3.960 nan 0.000 0.303 43 G HA3 0.799 nan 3.960 nan 0.000 0.303 43 G C -2.431 172.509 174.900 0.067 0.000 1.312 43 G CA -1.535 43.676 45.100 0.185 0.000 1.036 43 G HN 0.780 9.108 8.290 0.064 0.000 0.513 44 G N -3.986 104.882 108.800 0.114 0.000 2.506 44 G HA2 0.459 nan 3.960 nan 0.000 0.292 44 G HA3 0.459 nan 3.960 nan 0.000 0.292 44 G C -2.842 172.145 174.900 0.146 0.000 1.425 44 G CA 0.458 45.615 45.100 0.095 0.000 0.788 44 G HN -0.650 7.740 8.290 0.166 0.000 0.490 45 S N -0.537 115.253 115.700 0.150 0.000 2.502 45 S HA 0.716 nan 4.470 nan 0.000 0.304 45 S C -1.611 173.091 174.600 0.170 0.000 1.097 45 S CA -0.889 57.431 58.200 0.201 0.000 1.045 45 S CB 2.749 66.050 63.200 0.169 0.000 1.019 45 S HN 0.662 9.047 8.310 0.125 0.000 0.481 46 L N 5.960 127.300 121.223 0.195 0.000 2.369 46 L HA 0.343 nan 4.340 nan 0.000 0.279 46 L C -0.855 176.098 176.870 0.140 0.000 1.108 46 L CA -0.045 54.891 54.840 0.160 0.000 0.852 46 L CB 0.764 42.915 42.059 0.153 0.000 1.169 46 L HN 0.596 8.867 8.230 0.253 0.111 0.452 47 I N 2.486 123.130 120.570 0.123 0.000 4.057 47 I HA 0.226 nan 4.170 nan 0.000 0.334 47 I C -0.760 175.409 176.117 0.086 0.000 1.308 47 I CA -0.025 61.324 61.300 0.082 0.000 1.125 47 I CB 0.357 38.392 38.000 0.058 0.000 1.034 47 I HN 0.224 8.524 8.210 0.149 0.000 0.401 48 N N -1.217 117.558 118.700 0.125 0.000 3.339 48 N HA 0.084 nan 4.740 nan 0.000 0.275 48 N C -0.585 175.000 175.510 0.124 0.000 1.514 48 N CA -0.646 52.474 53.050 0.117 0.000 0.879 48 N CB 0.844 39.408 38.487 0.129 0.000 1.557 48 N HN -0.858 7.613 8.380 0.152 0.000 0.524 49 S N -3.392 112.368 115.700 0.100 0.000 2.515 49 S HA -0.295 nan 4.470 nan 0.000 0.231 49 S C 0.926 175.555 174.600 0.049 0.000 0.987 49 S CA 2.702 60.944 58.200 0.069 0.000 0.936 49 S CB -0.128 63.101 63.200 0.049 0.000 0.766 49 S HN 0.351 8.718 8.310 0.095 0.000 0.528 50 Q N -0.901 118.939 119.800 0.068 0.000 2.164 50 Q HA 0.229 nan 4.340 nan 0.000 0.226 50 Q C -1.626 174.252 176.000 -0.202 0.000 0.813 50 Q CA -0.166 55.588 55.803 -0.081 0.000 0.978 50 Q CB 2.632 31.284 28.738 -0.144 0.000 1.149 50 Q HN 0.072 8.743 8.270 0.157 -0.307 0.489 51 W N -2.317 118.985 121.300 0.004 0.000 2.883 51 W HA 0.374 nan 4.660 nan 0.000 0.335 51 W C -1.888 174.639 176.519 0.013 0.000 1.083 51 W CA -0.610 56.734 57.345 -0.001 0.000 1.233 51 W CB 3.243 32.689 29.460 -0.023 0.000 1.412 51 W HN -0.511 7.931 8.180 0.251 -0.111 0.490 52 V N 2.500 122.564 119.914 0.250 0.000 2.628 52 V HA 0.743 nan 4.120 nan 0.000 0.306 52 V C -1.733 174.473 176.094 0.187 0.000 1.045 52 V CA -1.528 60.874 62.300 0.171 0.000 0.905 52 V CB 2.748 34.631 31.823 0.100 0.000 0.997 52 V HN 0.834 9.178 8.190 0.257 0.000 0.436 53 V N 5.770 125.771 119.914 0.144 0.000 2.581 53 V HA 0.802 nan 4.120 nan 0.000 0.303 53 V C -1.801 174.352 176.094 0.099 0.000 1.041 53 V CA -1.988 60.390 62.300 0.130 0.000 0.907 53 V CB 2.239 34.129 31.823 0.111 0.000 0.994 53 V HN 0.602 8.872 8.190 0.133 0.000 0.442 54 S N 4.175 119.920 115.700 0.076 0.000 2.973 54 S HA 0.426 nan 4.470 nan 0.000 0.317 54 S C -2.302 172.289 174.600 -0.016 0.000 1.196 54 S CA -1.695 56.521 58.200 0.027 0.000 0.894 54 S CB 2.962 66.164 63.200 0.004 0.000 1.292 54 S HN 0.320 8.685 8.310 0.092 0.000 0.614 55 A N -0.261 122.499 122.820 -0.100 0.000 2.310 55 A HA 0.319 nan 4.320 nan 0.000 0.299 55 A C 0.743 178.189 177.584 -0.230 0.000 1.147 55 A CA -1.277 50.650 52.037 -0.184 0.000 0.818 55 A CB 0.983 19.772 19.000 -0.351 0.000 1.096 55 A HN 0.217 8.294 8.150 -0.120 0.000 0.495 56 A N 4.774 127.409 122.820 -0.309 0.000 1.972 56 A HA -0.227 nan 4.320 nan 0.000 0.219 56 A C 1.773 179.142 177.584 -0.358 0.000 1.169 56 A CA 3.068 54.834 52.037 -0.452 0.000 0.635 56 A CB -0.616 17.764 19.000 -1.034 0.000 0.810 56 A HN 0.661 8.630 8.150 -0.305 -0.001 0.446 57 H N -3.843 115.070 119.070 -0.263 0.000 2.545 57 H HA -0.099 nan 4.556 nan 0.000 0.282 57 H C 0.616 175.997 175.328 0.087 0.000 1.020 57 H CA 1.865 57.923 56.048 0.016 0.000 1.243 57 H CB -0.661 29.167 29.762 0.110 0.000 1.377 57 H HN 0.224 8.678 8.280 -0.227 -0.310 0.581 58 c N -0.837 117.659 118.600 -0.173 0.000 2.626 58 c HA -0.011 nan 4.570 nan 0.000 0.266 58 c C 0.171 174.339 174.090 0.129 0.000 1.317 58 c CA 0.493 56.831 56.329 0.015 0.000 1.716 58 c CB -1.587 40.898 42.510 -0.041 0.000 1.819 58 c HN -0.081 7.804 8.230 -0.264 0.186 0.578 59 Y N 3.254 123.566 120.300 0.020 0.000 2.712 59 Y HA -0.279 nan 4.550 nan 0.000 0.333 59 Y C -1.434 174.462 175.900 -0.007 0.000 1.225 59 Y CA 1.505 59.621 58.100 0.027 0.000 1.499 59 Y CB 0.290 38.756 38.460 0.009 0.000 1.288 59 Y HN -0.253 7.951 8.280 0.171 0.178 0.575 60 K N 6.044 125.730 120.400 -1.190 0.000 2.658 60 K HA 0.163 nan 4.320 nan 0.000 0.293 60 K C -2.165 173.913 176.600 -0.871 0.000 1.026 60 K CA -1.356 54.292 56.287 -1.065 0.000 0.871 60 K CB 2.248 34.348 32.500 -0.668 0.000 1.524 60 K HN 0.028 7.696 8.250 -0.971 0.000 0.400 61 S N -0.412 114.991 115.700 -0.494 0.000 2.554 61 S HA 0.080 nan 4.470 nan 0.000 0.278 61 S C 0.978 175.464 174.600 -0.189 0.000 1.242 61 S CA 0.812 58.872 58.200 -0.234 0.000 1.051 61 S CB 0.232 63.369 63.200 -0.104 0.000 0.986 61 S HN 0.148 8.208 8.310 -0.418 0.000 0.502 62 G N 3.387 112.117 108.800 -0.116 0.000 2.473 62 G HA2 -0.227 nan 3.960 nan 0.000 0.289 62 G HA3 -0.227 nan 3.960 nan 0.000 0.289 62 G C -1.192 173.651 174.900 -0.096 0.000 1.084 62 G CA 0.011 45.054 45.100 -0.095 0.000 1.215 62 G HN 0.233 8.471 8.290 -0.086 0.000 0.527 63 I N 0.466 121.004 120.570 -0.052 0.000 2.359 63 I HA 0.160 nan 4.170 nan 0.000 0.294 63 I C -1.788 174.311 176.117 -0.029 0.000 0.987 63 I CA -0.727 60.582 61.300 0.015 0.000 1.225 63 I CB 1.343 39.387 38.000 0.073 0.000 1.366 63 I HN -0.446 7.735 8.210 -0.049 0.000 0.466 64 Q N 6.754 126.522 119.800 -0.053 0.000 3.018 64 Q HA 0.887 nan 4.340 nan 0.000 0.209 64 Q C -1.681 174.262 176.000 -0.095 0.000 1.036 64 Q CA -1.664 54.093 55.803 -0.077 0.000 0.886 64 Q CB 4.025 32.693 28.738 -0.116 0.000 2.058 64 Q HN 0.762 9.002 8.270 -0.050 0.000 0.452 65 R N -3.490 117.007 120.500 -0.005 0.000 3.321 65 R HA 0.393 nan 4.340 nan 0.000 0.285 65 R C -1.393 174.990 176.300 0.139 0.000 1.149 65 R CA 0.123 56.290 56.100 0.113 0.000 1.191 65 R CB 2.016 32.261 30.300 -0.092 0.000 1.276 65 R HN 0.574 8.812 8.270 -0.053 0.000 0.429 70 E N 0.200 120.514 120.200 0.189 0.000 2.301 70 E HA 0.130 nan 4.350 nan 0.000 0.275 70 E C -1.315 175.483 176.600 0.330 0.000 1.030 70 E CA 0.278 56.816 56.400 0.230 0.000 0.852 70 E CB 1.121 30.912 29.700 0.151 0.000 1.060 70 E HN -0.379 8.087 8.360 0.224 0.029 0.401 71 D N 2.788 123.341 120.400 0.254 0.000 3.061 71 D HA 0.106 nan 4.640 nan 0.000 0.243 71 D C -0.821 175.683 176.300 0.340 0.000 1.572 71 D CA 0.773 54.940 54.000 0.278 0.000 1.269 71 D CB 2.380 43.260 40.800 0.133 0.000 1.023 71 D HN 0.056 8.528 8.370 0.169 0.000 0.280 72 N N 1.134 119.943 118.700 0.181 0.000 2.416 72 N HA 0.025 nan 4.740 nan 0.000 0.265 72 N C 2.272 177.795 175.510 0.022 0.000 1.195 72 N CA 0.322 53.448 53.050 0.126 0.000 0.943 72 N CB 0.223 38.757 38.487 0.078 0.000 1.115 72 N HN -0.518 8.156 8.380 0.133 -0.213 0.481 73 I N 0.839 121.326 120.570 -0.139 0.000 3.334 73 I HA -0.277 nan 4.170 nan 0.000 0.282 73 I C -0.137 175.886 176.117 -0.157 0.000 1.313 73 I CA 1.677 62.784 61.300 -0.321 0.000 1.396 73 I CB -0.908 36.659 38.000 -0.722 0.000 1.054 73 I HN 0.476 8.617 8.210 -0.116 0.000 0.495 74 N N -2.285 116.376 118.700 -0.065 0.000 2.184 74 N HA 0.140 nan 4.740 nan 0.000 0.206 74 N C -0.756 174.758 175.510 0.008 0.000 1.151 74 N CA 0.308 53.343 53.050 -0.026 0.000 0.878 74 N CB 1.985 40.465 38.487 -0.011 0.000 1.014 74 N HN -0.155 8.463 8.380 -0.043 -0.264 0.512 75 V N 0.433 120.361 119.914 0.023 0.000 2.531 75 V HA 0.079 nan 4.120 nan 0.000 0.301 75 V C -1.017 175.108 176.094 0.052 0.000 1.034 75 V CA -0.860 61.462 62.300 0.036 0.000 0.865 75 V CB 2.686 34.528 31.823 0.032 0.000 0.995 75 V HN -0.808 7.510 8.190 0.019 -0.116 0.424 76 V N 6.864 126.813 119.914 0.058 0.000 2.439 76 V HA -0.087 nan 4.120 nan 0.000 0.271 76 V C -0.096 176.007 176.094 0.014 0.000 1.040 76 V CA 0.614 62.942 62.300 0.045 0.000 1.002 76 V CB -0.816 31.028 31.823 0.034 0.000 1.000 76 V HN 0.339 8.561 8.190 0.054 0.000 0.477 77 E N 6.395 126.600 120.200 0.008 0.000 2.447 77 E HA 0.176 nan 4.350 nan 0.000 0.204 77 E C 0.372 176.963 176.600 -0.014 0.000 0.977 77 E CA -0.862 55.541 56.400 0.005 0.000 0.950 77 E CB 1.037 30.750 29.700 0.021 0.000 0.975 77 E HN 0.417 9.251 8.360 0.005 -0.471 0.496 78 G N -0.541 108.236 108.800 -0.039 0.000 2.421 78 G HA2 -0.084 nan 3.960 nan 0.000 0.188 78 G HA3 -0.084 nan 3.960 nan 0.000 0.188 78 G C -0.459 174.403 174.900 -0.063 0.000 1.001 78 G CA -0.157 44.912 45.100 -0.052 0.000 0.693 78 G HN -0.231 8.297 8.290 -0.053 -0.269 0.479 79 N N 0.163 118.833 118.700 -0.050 0.000 2.235 79 N HA 0.141 nan 4.740 nan 0.000 0.209 79 N C -1.013 174.458 175.510 -0.066 0.000 1.122 79 N CA 0.141 53.164 53.050 -0.045 0.000 0.845 79 N CB 0.482 38.962 38.487 -0.012 0.000 1.004 79 N HN 0.267 8.627 8.380 -0.032 0.000 0.499 80 E N -0.919 119.199 120.200 -0.137 0.000 2.319 80 E HA 0.156 nan 4.350 nan 0.000 0.268 80 E C -1.390 175.029 176.600 -0.302 0.000 1.050 80 E CA -0.456 55.822 56.400 -0.203 0.000 0.878 80 E CB 0.907 30.382 29.700 -0.376 0.000 1.066 80 E HN -0.513 7.677 8.360 -0.169 0.069 0.406 81 Q N 0.982 120.672 119.800 -0.184 0.000 2.274 81 Q HA 0.254 nan 4.340 nan 0.000 0.268 81 Q C -1.725 174.324 176.000 0.081 0.000 1.015 81 Q CA -0.956 54.773 55.803 -0.123 0.000 0.775 81 Q CB 2.927 31.648 28.738 -0.029 0.000 1.256 81 Q HN 0.318 8.566 8.270 -0.037 0.000 0.442 82 F N 3.956 123.889 119.950 -0.029 0.000 2.375 82 F HA 0.753 nan 4.527 nan 0.000 0.361 82 F C -0.648 175.130 175.800 -0.038 0.000 1.117 82 F CA -2.537 55.440 58.000 -0.038 0.000 1.037 82 F CB 0.708 39.683 39.000 -0.041 0.000 1.192 82 F HN 0.353 8.631 8.300 -0.037 0.000 0.452 83 I N 5.157 125.803 120.570 0.128 0.000 2.533 83 I HA 0.170 nan 4.170 nan 0.000 0.290 83 I C -1.451 174.671 176.117 0.008 0.000 1.056 83 I CA -1.332 59.996 61.300 0.047 0.000 1.057 83 I CB 4.096 42.107 38.000 0.019 0.000 1.240 83 I HN 0.844 9.126 8.210 0.119 0.000 0.423 84 S N 4.865 120.559 115.700 -0.010 0.000 2.579 84 S HA 0.041 nan 4.470 nan 0.000 0.275 84 S C -0.663 173.907 174.600 -0.051 0.000 1.345 84 S CA 0.006 58.187 58.200 -0.032 0.000 1.031 84 S CB 0.855 64.037 63.200 -0.030 0.000 0.892 84 S HN 0.369 8.677 8.310 -0.004 0.000 0.529 85 A N 4.148 126.936 122.820 -0.054 0.000 2.409 85 A HA 0.229 nan 4.320 nan 0.000 0.262 85 A C -0.723 176.817 177.584 -0.074 0.000 1.113 85 A CA -0.098 51.897 52.037 -0.071 0.000 0.790 85 A CB 0.305 19.279 19.000 -0.042 0.000 1.046 85 A HN -0.154 7.969 8.150 -0.045 0.000 0.496 86 S N 3.022 118.656 115.700 -0.110 0.000 2.456 86 S HA -0.004 nan 4.470 nan 0.000 0.224 86 S C 0.508 175.068 174.600 -0.067 0.000 1.035 86 S CA 0.976 59.121 58.200 -0.092 0.000 0.940 86 S CB 1.080 64.206 63.200 -0.123 0.000 0.799 86 S HN 0.756 8.861 8.310 -0.162 0.108 0.508 87 K N -0.689 119.663 120.400 -0.080 0.000 2.587 87 K HA 0.208 nan 4.320 nan 0.000 0.276 87 K C -2.748 173.873 176.600 0.035 0.000 0.956 87 K CA -0.416 55.868 56.287 -0.005 0.000 0.857 87 K CB 2.318 34.826 32.500 0.014 0.000 1.431 87 K HN -0.823 7.342 8.250 -0.142 0.000 0.420 88 S N 0.459 116.233 115.700 0.124 0.000 2.482 88 S HA 0.793 nan 4.470 nan 0.000 0.303 88 S C -1.036 173.688 174.600 0.206 0.000 1.091 88 S CA -0.767 57.550 58.200 0.196 0.000 1.057 88 S CB 1.647 65.028 63.200 0.300 0.000 1.031 88 S HN 0.166 8.555 8.310 0.131 0.000 0.485 89 I N 6.510 127.227 120.570 0.245 0.000 2.448 89 I HA 0.151 nan 4.170 nan 0.000 0.281 89 I C -1.746 174.531 176.117 0.267 0.000 1.027 89 I CA -0.700 60.745 61.300 0.241 0.000 1.111 89 I CB 2.447 40.617 38.000 0.282 0.000 1.236 89 I HN 0.878 9.253 8.210 0.276 0.000 0.452 90 V N 7.319 127.317 119.914 0.141 0.000 2.775 90 V HA 0.001 nan 4.120 nan 0.000 0.299 90 V C -0.145 175.999 176.094 0.083 0.000 1.062 90 V CA -0.892 61.456 62.300 0.081 0.000 1.063 90 V CB 0.187 31.977 31.823 -0.055 0.000 0.994 90 V HN 0.279 8.511 8.190 0.070 0.000 0.483 91 H N 7.361 126.354 119.070 -0.128 0.000 3.115 91 H HA -0.052 nan 4.556 nan 0.000 0.324 91 H C 0.924 176.130 175.328 -0.202 0.000 1.007 91 H CA 0.592 56.361 56.048 -0.465 0.000 1.385 91 H CB 1.381 30.802 29.762 -0.568 0.000 1.351 91 H HN -0.096 8.179 8.280 -0.009 0.000 0.592 92 P HA -0.120 nan 4.420 nan 0.000 0.219 92 P C -0.428 176.874 177.300 0.002 0.000 1.146 92 P CA 1.796 64.770 63.100 -0.210 0.000 0.808 92 P CB 0.269 31.827 31.700 -0.237 0.000 0.779 93 S N -2.381 113.475 115.700 0.259 0.000 2.601 93 S HA 0.109 nan 4.470 nan 0.000 0.244 93 S C -1.133 173.572 174.600 0.176 0.000 1.001 93 S CA -0.500 57.821 58.200 0.202 0.000 0.984 93 S CB 0.574 63.882 63.200 0.179 0.000 0.842 93 S HN -0.249 8.464 8.310 0.717 0.028 0.474 94 Y N 4.448 124.794 120.300 0.077 0.000 2.632 94 Y HA -0.283 nan 4.550 nan 0.000 0.329 94 Y C -1.432 174.463 175.900 -0.008 0.000 1.174 94 Y CA 1.039 59.144 58.100 0.008 0.000 1.469 94 Y CB 0.353 38.817 38.460 0.008 0.000 1.242 94 Y HN -0.841 7.565 8.280 0.315 0.063 0.540 95 N N 8.088 126.407 118.700 -0.634 0.000 2.518 95 N HA 0.235 nan 4.740 nan 0.000 0.254 95 N C -0.003 174.960 175.510 -0.911 0.000 0.979 95 N CA -1.215 51.463 53.050 -0.620 0.000 0.930 95 N CB 1.326 39.639 38.487 -0.290 0.000 1.152 95 N HN -0.010 8.138 8.380 -0.386 0.000 0.505 96 S N 5.847 120.976 115.700 -0.952 0.000 2.474 96 S HA -0.133 nan 4.470 nan 0.000 0.235 96 S C 0.904 175.327 174.600 -0.295 0.000 0.997 96 S CA 2.423 60.276 58.200 -0.578 0.000 0.949 96 S CB -0.112 62.953 63.200 -0.225 0.000 0.766 96 S HN 0.571 8.413 8.310 -0.780 0.000 0.517 97 N N 1.324 119.856 118.700 -0.279 0.000 2.251 97 N HA 0.012 nan 4.740 nan 0.000 0.181 97 N C 1.316 176.680 175.510 -0.244 0.000 1.019 97 N CA 1.891 54.814 53.050 -0.213 0.000 0.862 97 N CB 0.377 38.765 38.487 -0.166 0.000 0.992 97 N HN 0.043 8.432 8.380 -0.313 -0.197 0.429 98 T N -4.884 109.522 114.554 -0.247 0.000 3.044 98 T HA 0.140 nan 4.350 nan 0.000 0.250 98 T C 0.694 175.230 174.700 -0.273 0.000 1.081 98 T CA -0.430 61.524 62.100 -0.244 0.000 1.040 98 T CB 1.052 69.824 68.868 -0.159 0.000 0.962 98 T HN -0.365 8.029 8.240 -0.245 -0.301 0.506 99 L N -1.668 119.414 121.223 -0.236 0.000 4.429 99 L HA -0.427 nan 4.340 nan 0.000 0.422 99 L C -1.298 175.612 176.870 0.066 0.000 1.149 99 L CA 0.467 55.270 54.840 -0.061 0.000 0.972 99 L CB -2.350 39.580 42.059 -0.216 0.000 2.059 99 L HN 0.324 8.334 8.230 -0.279 0.053 0.870 100 N N 0.405 119.102 118.700 -0.005 0.000 2.497 100 N HA -0.111 nan 4.740 nan 0.000 0.268 100 N C -0.328 175.244 175.510 0.104 0.000 1.171 100 N CA 0.918 53.997 53.050 0.049 0.000 0.948 100 N CB 0.629 39.115 38.487 -0.001 0.000 1.069 100 N HN -0.742 7.523 8.380 -0.097 0.057 0.460 101 N N 0.242 119.008 118.700 0.109 0.000 2.816 101 N HA -0.457 nan 4.740 nan 0.000 0.247 101 N C -1.502 174.002 175.510 -0.010 0.000 1.100 101 N CA 1.271 54.318 53.050 -0.004 0.000 0.687 101 N CB -1.276 37.113 38.487 -0.163 0.000 1.003 101 N HN 0.558 9.017 8.380 0.131 0.000 0.554 102 D N -0.138 120.290 120.400 0.045 0.000 2.508 102 D HA 0.038 nan 4.640 nan 0.000 0.224 102 D C -1.922 174.270 176.300 -0.181 0.000 1.171 102 D CA -0.112 53.869 54.000 -0.032 0.000 1.006 102 D CB -0.535 40.364 40.800 0.165 0.000 1.073 102 D HN -0.167 8.250 8.370 0.079 0.000 0.513 103 I N 1.381 121.789 120.570 -0.270 0.000 2.752 103 I HA 0.406 nan 4.170 nan 0.000 0.295 103 I C -3.048 173.042 176.117 -0.044 0.000 1.219 103 I CA -1.263 59.922 61.300 -0.192 0.000 1.030 103 I CB 4.038 41.780 38.000 -0.429 0.000 1.259 103 I HN -0.221 7.778 8.210 -0.288 0.038 0.423 104 M N 5.829 125.489 119.600 0.100 0.000 2.470 104 M HA 0.726 nan 4.480 nan 0.000 0.285 104 M C -2.705 173.758 176.300 0.270 0.000 1.213 104 M CA -0.842 54.588 55.300 0.216 0.000 0.901 104 M CB 4.707 37.373 32.600 0.110 0.000 1.718 104 M HN 0.093 8.434 8.290 0.084 0.000 0.469 105 L N 1.891 123.308 121.223 0.322 0.000 2.317 105 L HA 0.787 nan 4.340 nan 0.000 0.281 105 L C -1.474 175.601 176.870 0.341 0.000 1.024 105 L CA -1.063 53.961 54.840 0.307 0.000 0.810 105 L CB 2.534 44.712 42.059 0.199 0.000 1.240 105 L HN 0.631 9.089 8.230 0.380 0.000 0.427 106 I N 1.659 122.407 120.570 0.297 0.000 2.418 106 I HA 0.410 nan 4.170 nan 0.000 0.287 106 I C -1.925 174.127 176.117 -0.109 0.000 1.008 106 I CA -1.075 60.292 61.300 0.112 0.000 1.104 106 I CB 2.548 40.590 38.000 0.069 0.000 1.264 106 I HN 0.804 9.211 8.210 0.327 0.000 0.438 107 K N 7.196 127.303 120.400 -0.488 0.000 2.172 107 K HA 0.565 nan 4.320 nan 0.000 0.276 107 K C -1.195 175.121 176.600 -0.474 0.000 1.013 107 K CA -1.450 54.240 56.287 -0.995 0.000 0.913 107 K CB 2.171 33.825 32.500 -1.411 0.000 1.055 107 K HN 0.501 8.558 8.250 -0.321 0.000 0.461 108 L N 4.865 125.852 121.223 -0.393 0.000 2.418 108 L HA 0.136 nan 4.340 nan 0.000 0.265 108 L C 0.838 177.591 176.870 -0.194 0.000 1.143 108 L CA -0.206 54.508 54.840 -0.211 0.000 0.809 108 L CB 0.229 42.205 42.059 -0.138 0.000 1.124 108 L HN 0.662 8.487 8.230 -0.496 0.107 0.456 109 K N 1.840 122.167 120.400 -0.121 0.000 2.148 109 K HA -0.282 nan 4.320 nan 0.000 0.204 109 K C -0.143 176.410 176.600 -0.078 0.000 1.050 109 K CA 2.989 59.220 56.287 -0.093 0.000 0.942 109 K CB 0.372 32.836 32.500 -0.059 0.000 0.724 109 K HN 0.502 8.693 8.250 -0.097 0.000 0.446 110 S N -4.651 111.009 115.700 -0.066 0.000 2.599 110 S HA 0.154 nan 4.470 nan 0.000 0.287 110 S C -1.713 172.858 174.600 -0.047 0.000 1.105 110 S CA -1.077 57.095 58.200 -0.047 0.000 0.899 110 S CB 2.193 65.375 63.200 -0.029 0.000 1.100 110 S HN -0.752 7.517 8.310 -0.067 0.000 0.482 111 A N 1.459 124.261 122.820 -0.031 0.000 2.407 111 A HA 0.063 nan 4.320 nan 0.000 0.248 111 A C -1.042 176.537 177.584 -0.008 0.000 1.082 111 A CA 0.088 52.115 52.037 -0.017 0.000 0.785 111 A CB 0.523 19.522 19.000 -0.001 0.000 1.020 111 A HN 0.191 8.326 8.150 -0.025 0.000 0.489 112 A N 1.246 124.067 122.820 0.002 0.000 2.332 112 A HA 0.104 nan 4.320 nan 0.000 0.258 112 A C -0.793 176.797 177.584 0.010 0.000 1.087 112 A CA -0.937 51.105 52.037 0.009 0.000 0.802 112 A CB 0.834 19.848 19.000 0.022 0.000 1.042 112 A HN 0.209 8.258 8.150 0.005 0.104 0.489 113 S N 0.305 116.008 115.700 0.005 0.000 2.410 113 S HA 0.085 nan 4.470 nan 0.000 0.304 113 S C -0.540 174.067 174.600 0.012 0.000 1.095 113 S CA -0.592 57.612 58.200 0.006 0.000 1.089 113 S CB 0.518 63.716 63.200 -0.003 0.000 0.968 113 S HN 0.024 8.664 8.310 -0.000 -0.330 0.480 114 L N 5.961 127.196 121.223 0.019 0.000 2.371 114 L HA 0.228 nan 4.340 nan 0.000 0.272 114 L C -0.595 176.287 176.870 0.021 0.000 1.124 114 L CA 0.078 54.934 54.840 0.027 0.000 0.816 114 L CB 0.553 42.633 42.059 0.035 0.000 1.129 114 L HN 0.238 8.479 8.230 0.019 0.000 0.448 115 N N 3.502 122.216 118.700 0.022 0.000 3.588 115 N HA 0.160 nan 4.740 nan 0.000 0.340 115 N C -1.010 174.512 175.510 0.021 0.000 1.609 115 N CA -0.501 52.559 53.050 0.017 0.000 0.811 115 N CB 1.003 39.495 38.487 0.009 0.000 2.184 115 N HN 0.512 8.909 8.380 0.029 0.000 0.577 116 S N -1.715 113.995 115.700 0.017 0.000 2.470 116 S HA -0.003 nan 4.470 nan 0.000 0.225 116 S C 0.487 175.098 174.600 0.017 0.000 1.006 116 S CA 2.187 60.398 58.200 0.019 0.000 0.934 116 S CB 0.332 63.541 63.200 0.015 0.000 0.778 116 S HN 0.108 8.426 8.310 0.012 0.000 0.517 117 R N -0.956 119.551 120.500 0.012 0.000 2.290 117 R HA 0.087 nan 4.340 nan 0.000 0.197 117 R C -0.759 175.548 176.300 0.012 0.000 0.913 117 R CA 0.401 56.506 56.100 0.007 0.000 1.040 117 R CB 1.497 31.799 30.300 0.004 0.000 0.992 117 R HN -0.241 8.288 8.270 0.011 -0.253 0.500 118 V N 0.448 120.375 119.914 0.023 0.000 2.409 118 V HA 0.189 nan 4.120 nan 0.000 0.290 118 V C -2.437 173.689 176.094 0.053 0.000 1.017 118 V CA -1.301 61.021 62.300 0.036 0.000 0.841 118 V CB 1.750 33.592 31.823 0.032 0.000 1.003 118 V HN -0.515 7.883 8.190 0.022 -0.195 0.426 119 A N 7.100 129.968 122.820 0.080 0.000 2.515 119 A HA 0.608 nan 4.320 nan 0.000 0.298 119 A C -2.670 175.004 177.584 0.150 0.000 1.059 119 A CA -1.276 50.822 52.037 0.102 0.000 0.698 119 A CB 2.872 21.936 19.000 0.106 0.000 1.289 119 A HN 0.009 8.100 8.150 0.086 0.111 0.404 120 S N -0.006 115.766 115.700 0.120 0.000 2.617 120 S HA 0.214 nan 4.470 nan 0.000 0.269 120 S C -0.840 173.816 174.600 0.094 0.000 1.292 120 S CA -0.507 57.766 58.200 0.122 0.000 1.010 120 S CB 0.831 64.081 63.200 0.084 0.000 0.944 120 S HN -0.130 8.235 8.310 0.091 0.000 0.536 121 I N 0.773 121.351 120.570 0.013 0.000 2.498 121 I HA 0.131 nan 4.170 nan 0.000 0.301 121 I C -0.946 175.112 176.117 -0.099 0.000 0.984 121 I CA -1.766 59.435 61.300 -0.165 0.000 1.204 121 I CB 2.336 40.000 38.000 -0.561 0.000 1.362 121 I HN 0.257 8.491 8.210 0.040 0.000 0.471 122 S N 7.293 122.937 115.700 -0.094 0.000 2.562 122 S HA 0.058 nan 4.470 nan 0.000 0.281 122 S C -0.966 173.599 174.600 -0.059 0.000 1.333 122 S CA 0.736 58.901 58.200 -0.059 0.000 1.052 122 S CB 0.679 63.851 63.200 -0.046 0.000 0.884 122 S HN 0.443 8.689 8.310 -0.107 0.000 0.506 123 L N 2.650 123.854 121.223 -0.032 0.000 2.395 123 L HA 0.236 nan 4.340 nan 0.000 0.269 123 L C -1.242 175.620 176.870 -0.013 0.000 1.133 123 L CA -2.592 52.239 54.840 -0.014 0.000 0.812 123 L CB 0.125 42.182 42.059 -0.004 0.000 1.125 123 L HN 0.126 8.340 8.230 -0.026 0.000 0.452 124 P HA 0.083 nan 4.420 nan 0.000 0.274 124 P C -1.469 175.828 177.300 -0.005 0.000 1.237 124 P CA -0.441 62.654 63.100 -0.010 0.000 0.793 124 P CB 0.524 32.220 31.700 -0.008 0.000 0.977 128 c N 2.218 120.795 118.600 -0.039 0.000 2.652 128 c HA 0.058 nan 4.570 nan 0.000 0.412 128 c C 0.062 174.096 174.090 -0.095 0.000 1.294 128 c CA -0.133 56.159 56.329 -0.062 0.000 2.127 128 c CB 0.050 42.529 42.510 -0.052 0.000 2.691 128 c HN 0.062 8.272 8.230 -0.033 0.000 0.615 129 A N 3.204 125.933 122.820 -0.152 0.000 2.316 129 A HA 0.225 nan 4.320 nan 0.000 0.284 129 A C -0.781 176.699 177.584 -0.174 0.000 1.115 129 A CA -0.390 51.549 52.037 -0.164 0.000 0.812 129 A CB 0.793 19.667 19.000 -0.210 0.000 1.064 129 A HN 0.035 8.069 8.150 -0.193 0.000 0.489 133 G N 1.563 110.326 108.800 -0.062 0.000 2.279 133 G HA2 -0.250 nan 3.960 nan 0.000 0.223 133 G HA3 -0.250 nan 3.960 nan 0.000 0.223 133 G C 0.242 175.107 174.900 -0.058 0.000 1.015 133 G CA -0.123 44.945 45.100 -0.052 0.000 0.621 133 G HN 0.294 8.439 8.290 -0.067 0.105 0.506 134 T N 4.028 118.536 114.554 -0.077 0.000 2.867 134 T HA -0.159 nan 4.350 nan 0.000 0.297 134 T C -1.035 173.621 174.700 -0.073 0.000 0.989 134 T CA 1.259 63.313 62.100 -0.077 0.000 1.159 134 T CB 0.035 68.839 68.868 -0.107 0.000 0.928 134 T HN -0.472 7.633 8.240 -0.090 0.082 0.538 135 Q N 5.569 125.341 119.800 -0.047 0.000 2.293 135 Q HA 0.475 nan 4.340 nan 0.000 0.251 135 Q C -1.205 174.776 176.000 -0.031 0.000 0.930 135 Q CA 0.103 55.888 55.803 -0.030 0.000 0.893 135 Q CB 1.636 30.373 28.738 -0.003 0.000 1.215 135 Q HN 0.186 8.433 8.270 -0.039 0.000 0.425 136 c N 3.034 121.619 118.600 -0.024 0.000 2.889 136 c HA 0.767 nan 4.570 nan 0.000 0.307 136 c C -1.580 172.517 174.090 0.011 0.000 1.251 136 c CA -1.576 54.739 56.329 -0.023 0.000 1.593 136 c CB 3.885 46.361 42.510 -0.056 0.000 2.104 136 c HN 0.436 8.548 8.230 -0.022 0.105 0.476 137 L N 1.252 122.490 121.223 0.025 0.000 2.296 137 L HA 0.838 nan 4.340 nan 0.000 0.286 137 L C -2.207 174.677 176.870 0.024 0.000 1.023 137 L CA -1.090 53.779 54.840 0.048 0.000 0.812 137 L CB 2.182 44.289 42.059 0.080 0.000 1.223 137 L HN 0.604 8.845 8.230 0.019 0.000 0.421 138 I N 8.000 128.572 120.570 0.003 0.000 2.474 138 I HA 0.622 nan 4.170 nan 0.000 0.294 138 I C -1.873 174.217 176.117 -0.045 0.000 1.005 138 I CA -1.061 60.234 61.300 -0.007 0.000 1.113 138 I CB 2.224 40.224 38.000 0.000 0.000 1.289 138 I HN 1.113 9.329 8.210 0.011 0.000 0.436 139 S N 4.911 120.576 115.700 -0.057 0.000 2.588 139 S HA 0.816 nan 4.470 nan 0.000 0.275 139 S C -0.996 173.497 174.600 -0.178 0.000 1.130 139 S CA -2.122 55.974 58.200 -0.173 0.000 0.855 139 S CB 3.562 66.623 63.200 -0.232 0.000 1.116 139 S HN -0.060 8.246 8.310 -0.006 0.000 0.472 140 G N -1.200 107.416 108.800 -0.306 0.000 2.325 140 G HA2 0.270 nan 3.960 nan 0.000 0.297 140 G HA3 0.270 nan 3.960 nan 0.000 0.297 140 G C -1.927 172.792 174.900 -0.301 0.000 1.448 140 G CA 0.551 45.503 45.100 -0.248 0.000 0.838 140 G HN 0.260 8.320 8.290 -0.384 0.000 0.579 141 W N 0.981 122.226 121.300 -0.093 0.000 3.269 141 W HA 0.313 nan 4.660 nan 0.000 0.413 141 W C -0.340 176.180 176.519 0.001 0.000 1.057 141 W CA -0.872 56.382 57.345 -0.152 0.000 1.953 141 W CB -0.186 28.993 29.460 -0.469 0.000 1.053 141 W HN 0.583 8.913 8.180 0.249 0.000 0.753 142 G N -1.214 107.701 108.800 0.193 0.000 2.557 142 G HA2 -0.020 nan 3.960 nan 0.000 0.292 142 G HA3 -0.020 nan 3.960 nan 0.000 0.292 142 G C -1.057 173.786 174.900 -0.095 0.000 1.237 142 G CA -0.991 44.216 45.100 0.179 0.000 0.978 142 G HN -0.447 8.008 8.290 0.099 -0.105 0.498 143 N N 0.039 118.502 118.700 -0.395 0.000 2.357 143 N HA -0.174 nan 4.740 nan 0.000 0.257 143 N C 1.299 176.651 175.510 -0.263 0.000 1.250 143 N CA 0.849 53.516 53.050 -0.638 0.000 0.862 143 N CB 0.853 38.990 38.487 -0.584 0.000 1.066 143 N HN 0.146 8.368 8.380 -0.263 0.000 0.468 144 T N 1.256 115.678 114.554 -0.221 0.000 3.060 144 T HA 0.087 nan 4.350 nan 0.000 0.249 144 T C -0.067 174.588 174.700 -0.075 0.000 1.079 144 T CA 0.294 62.330 62.100 -0.106 0.000 1.013 144 T CB 1.046 69.871 68.868 -0.070 0.000 0.975 144 T HN 0.424 8.498 8.240 -0.277 0.000 0.518 145 K N 2.781 123.128 120.400 -0.088 0.000 2.164 145 K HA 0.289 nan 4.320 nan 0.000 0.258 145 K C -0.838 175.741 176.600 -0.034 0.000 0.951 145 K CA -0.673 55.586 56.287 -0.047 0.000 0.844 145 K CB 1.299 33.776 32.500 -0.037 0.000 1.099 145 K HN -0.734 7.643 8.250 -0.140 -0.211 0.435 146 S N 1.821 117.513 115.700 -0.013 0.000 2.501 146 S HA -0.073 nan 4.470 nan 0.000 0.220 146 S C -0.685 173.920 174.600 0.008 0.000 0.997 146 S CA 1.349 59.549 58.200 0.001 0.000 0.919 146 S CB 0.613 63.818 63.200 0.008 0.000 0.778 146 S HN 0.387 8.691 8.310 -0.010 0.000 0.523 147 S N -0.286 115.418 115.700 0.006 0.000 2.672 147 S HA 0.145 nan 4.470 nan 0.000 0.291 147 S C -1.553 173.054 174.600 0.012 0.000 1.145 147 S CA 0.036 58.244 58.200 0.013 0.000 1.013 147 S CB 2.544 65.751 63.200 0.013 0.000 1.017 147 S HN -0.569 7.708 8.310 0.001 0.034 0.487 148 G N 1.246 110.059 108.800 0.021 0.000 2.698 148 G HA2 -0.266 nan 3.960 nan 0.000 0.225 148 G HA3 -0.266 nan 3.960 nan 0.000 0.225 148 G C -2.482 172.432 174.900 0.023 0.000 1.345 148 G CA -0.518 44.598 45.100 0.027 0.000 0.871 148 G HN -0.116 8.189 8.290 0.025 0.000 0.540 149 T N -3.982 110.594 114.554 0.038 0.000 2.952 149 T HA 0.376 nan 4.350 nan 0.000 0.305 149 T C -1.698 173.030 174.700 0.046 0.000 1.064 149 T CA -1.286 60.839 62.100 0.042 0.000 1.008 149 T CB 2.922 71.902 68.868 0.187 0.000 1.078 149 T HN -0.381 7.886 8.240 0.046 0.000 0.459 150 S N 2.281 117.952 115.700 -0.048 0.000 2.653 150 S HA 0.272 nan 4.470 nan 0.000 0.268 150 S C -2.312 172.238 174.600 -0.084 0.000 1.153 150 S CA -0.226 57.989 58.200 0.025 0.000 1.036 150 S CB 1.456 64.661 63.200 0.008 0.000 1.103 150 S HN 0.742 9.315 8.310 -0.218 -0.394 0.466 151 Y N 6.331 126.663 120.300 0.054 0.000 2.341 151 Y HA 0.220 nan 4.550 nan 0.000 0.340 151 Y C -1.476 174.466 175.900 0.069 0.000 0.997 151 Y CA -2.888 55.255 58.100 0.071 0.000 1.149 151 Y CB 0.324 38.832 38.460 0.079 0.000 1.171 151 Y HN 0.054 8.563 8.280 0.381 0.000 0.494 152 P HA 0.094 nan 4.420 nan 0.000 0.274 152 P C -1.392 176.031 177.300 0.204 0.000 1.231 152 P CA -0.467 62.723 63.100 0.150 0.000 0.790 152 P CB 0.798 32.556 31.700 0.096 0.000 0.951 153 D N -0.862 119.634 120.400 0.160 0.000 2.327 153 D HA 0.075 nan 4.640 nan 0.000 0.205 153 D C -0.829 175.619 176.300 0.246 0.000 0.989 153 D CA 1.642 55.730 54.000 0.147 0.000 0.873 153 D CB 0.875 41.726 40.800 0.084 0.000 0.955 153 D HN 0.513 8.957 8.370 0.125 0.000 0.515 154 V N -8.156 111.902 119.914 0.240 0.000 2.881 154 V HA 0.516 nan 4.120 nan 0.000 0.316 154 V C -0.555 175.591 176.094 0.088 0.000 1.070 154 V CA -3.458 58.987 62.300 0.242 0.000 0.976 154 V CB 2.781 34.668 31.823 0.106 0.000 1.038 154 V HN -0.832 7.460 8.190 0.171 0.000 0.446 155 L N 3.362 124.500 121.223 -0.141 0.000 2.499 155 L HA 0.104 nan 4.340 nan 0.000 0.273 155 L C -0.562 176.062 176.870 -0.409 0.000 1.195 155 L CA 1.057 55.496 54.840 -0.668 0.000 0.882 155 L CB 1.189 42.797 42.059 -0.752 0.000 1.133 155 L HN -0.065 8.360 8.230 0.044 -0.169 0.483 156 K N 5.067 125.207 120.400 -0.434 0.000 2.203 156 K HA 0.668 nan 4.320 nan 0.000 0.251 156 K C -1.554 174.799 176.600 -0.412 0.000 0.944 156 K CA -2.007 54.073 56.287 -0.345 0.000 0.829 156 K CB 2.404 34.771 32.500 -0.222 0.000 1.125 156 K HN -0.305 7.625 8.250 -0.532 0.000 0.430 157 c N 0.663 118.917 118.600 -0.577 0.000 2.614 157 c HA 0.961 nan 4.570 nan 0.000 0.320 157 c C -1.944 171.831 174.090 -0.524 0.000 1.200 157 c CA -0.733 55.219 56.329 -0.627 0.000 1.700 157 c CB 2.964 44.904 42.510 -0.949 0.000 2.275 157 c HN 0.822 8.540 8.230 -0.682 0.103 0.492 158 L N 0.845 121.966 121.223 -0.170 0.000 2.472 158 L HA 0.419 nan 4.340 nan 0.000 0.260 158 L C -2.857 174.107 176.870 0.156 0.000 0.963 158 L CA -0.215 54.669 54.840 0.073 0.000 0.829 158 L CB 4.450 46.553 42.059 0.074 0.000 1.348 158 L HN 0.927 9.081 8.230 -0.127 0.000 0.408 159 K N 5.402 125.947 120.400 0.241 0.000 2.206 159 K HA 0.671 nan 4.320 nan 0.000 0.264 159 K C -1.611 175.114 176.600 0.209 0.000 0.967 159 K CA -0.917 55.480 56.287 0.183 0.000 0.844 159 K CB 1.872 34.477 32.500 0.174 0.000 1.099 159 K HN 0.365 8.793 8.250 0.296 0.000 0.441 160 A N 3.882 126.763 122.820 0.102 0.000 2.520 160 A HA 0.601 nan 4.320 nan 0.000 0.298 160 A C -3.293 174.227 177.584 -0.107 0.000 1.051 160 A CA -2.746 49.286 52.037 -0.009 0.000 0.690 160 A CB 2.284 21.279 19.000 -0.008 0.000 1.281 160 A HN 0.551 8.733 8.150 0.054 0.000 0.402 161 P HA 0.487 nan 4.420 nan 0.000 0.277 161 P C -1.163 176.067 177.300 -0.117 0.000 1.240 161 P CA -0.972 62.041 63.100 -0.144 0.000 0.798 161 P CB 0.957 32.569 31.700 -0.146 0.000 0.979 162 I N -0.061 120.456 120.570 -0.089 0.000 2.556 162 I HA 0.062 nan 4.170 nan 0.000 0.284 162 I C -0.087 176.010 176.117 -0.034 0.000 1.114 162 I CA 0.557 61.825 61.300 -0.053 0.000 1.418 162 I CB 0.230 38.118 38.000 -0.187 0.000 1.394 162 I HN 0.199 8.348 8.210 -0.102 0.000 0.552 163 L N 7.246 128.486 121.223 0.028 0.000 2.379 163 L HA 0.268 nan 4.340 nan 0.000 0.269 163 L C -0.397 176.493 176.870 0.032 0.000 1.084 163 L CA -0.829 54.023 54.840 0.020 0.000 0.802 163 L CB 0.504 42.587 42.059 0.040 0.000 1.175 163 L HN 0.347 8.641 8.230 0.107 0.000 0.448 164 S N 0.094 115.804 115.700 0.018 0.000 2.576 164 S HA -0.164 nan 4.470 nan 0.000 0.272 164 S C 0.483 175.110 174.600 0.045 0.000 1.352 164 S CA 0.095 58.307 58.200 0.020 0.000 1.021 164 S CB 1.334 64.540 63.200 0.011 0.000 0.887 164 S HN 0.044 8.359 8.310 0.009 0.000 0.542 165 D N 1.629 122.056 120.400 0.045 0.000 2.219 165 D HA -0.143 nan 4.640 nan 0.000 0.205 165 D C 1.894 178.229 176.300 0.058 0.000 0.970 165 D CA 2.971 57.010 54.000 0.064 0.000 0.851 165 D CB -0.337 40.496 40.800 0.054 0.000 0.943 165 D HN 0.606 8.994 8.370 0.031 0.000 0.488 166 S N -0.880 114.844 115.700 0.041 0.000 2.356 166 S HA -0.226 nan 4.470 nan 0.000 0.223 166 S C 2.190 176.811 174.600 0.035 0.000 1.032 166 S CA 3.750 61.971 58.200 0.035 0.000 1.005 166 S CB -0.434 62.780 63.200 0.023 0.000 0.867 166 S HN 0.149 8.466 8.310 0.033 0.012 0.449 167 S N 2.165 117.884 115.700 0.032 0.000 2.356 167 S HA -0.260 nan 4.470 nan 0.000 0.223 167 S C 1.920 176.543 174.600 0.039 0.000 1.032 167 S CA 3.354 61.570 58.200 0.025 0.000 1.005 167 S CB -0.710 62.502 63.200 0.020 0.000 0.867 167 S HN -0.584 7.744 8.310 0.030 0.000 0.449 168 c N 3.126 121.769 118.600 0.073 0.000 2.413 168 c HA -0.345 nan 4.570 nan 0.000 0.277 168 c C 1.851 176.030 174.090 0.148 0.000 1.228 168 c CA 4.233 60.637 56.329 0.124 0.000 1.731 168 c CB -1.557 41.033 42.510 0.134 0.000 2.042 168 c HN -0.191 8.082 8.230 0.071 0.000 0.468 169 K N -1.515 118.953 120.400 0.115 0.000 2.211 169 K HA -0.341 nan 4.320 nan 0.000 0.203 169 K C 1.717 178.364 176.600 0.079 0.000 1.050 169 K CA 2.966 59.321 56.287 0.113 0.000 0.945 169 K CB -0.227 32.325 32.500 0.086 0.000 0.732 169 K HN 0.177 8.487 8.250 0.100 0.000 0.451 170 S N -1.990 113.734 115.700 0.040 0.000 2.436 170 S HA -0.067 nan 4.470 nan 0.000 0.228 170 S C 1.476 176.051 174.600 -0.042 0.000 1.014 170 S CA 2.154 60.358 58.200 0.008 0.000 0.950 170 S CB 0.335 63.536 63.200 0.002 0.000 0.784 170 S HN -0.200 8.047 8.310 0.040 0.087 0.504 171 A N 0.276 123.042 122.820 -0.091 0.000 1.930 171 A HA -0.106 nan 4.320 nan 0.000 0.217 171 A C 0.166 177.456 177.584 -0.491 0.000 1.175 171 A CA 2.263 54.113 52.037 -0.311 0.000 0.627 171 A CB 0.809 19.573 19.000 -0.395 0.000 0.815 171 A HN -0.100 8.024 8.150 -0.042 0.000 0.443 172 Y N -5.208 115.124 120.300 0.052 0.000 2.658 172 Y HA 0.467 nan 4.550 nan 0.000 0.362 172 Y C -2.411 173.546 175.900 0.094 0.000 1.017 172 Y CA -4.084 54.078 58.100 0.103 0.000 1.134 172 Y CB -0.258 38.301 38.460 0.166 0.000 1.144 172 Y HN -0.408 7.929 8.280 0.095 0.000 0.655 173 P HA -0.153 nan 4.420 nan 0.000 0.264 173 P C 0.415 177.786 177.300 0.119 0.000 1.193 173 P CA 1.030 64.193 63.100 0.105 0.000 0.763 173 P CB -0.088 31.647 31.700 0.059 0.000 0.810 174 G N 4.171 113.030 108.800 0.099 0.000 2.175 174 G HA2 -0.393 nan 3.960 nan 0.000 0.265 174 G HA3 -0.393 nan 3.960 nan 0.000 0.265 174 G C 0.110 175.066 174.900 0.093 0.000 0.979 174 G CA 0.803 45.950 45.100 0.080 0.000 0.663 174 G HN 0.542 8.887 8.290 0.091 0.000 0.533 175 Q N -2.362 117.532 119.800 0.157 0.000 2.316 175 Q HA 0.085 nan 4.340 nan 0.000 0.235 175 Q C -0.377 175.743 176.000 0.199 0.000 0.863 175 Q CA -0.191 55.707 55.803 0.158 0.000 0.939 175 Q CB 1.638 30.522 28.738 0.243 0.000 1.108 175 Q HN -0.428 7.921 8.270 0.202 0.042 0.522 176 I N 0.915 121.604 120.570 0.198 0.000 2.312 176 I HA 0.007 nan 4.170 nan 0.000 0.291 176 I C -0.826 175.366 176.117 0.125 0.000 1.031 176 I CA -1.865 59.542 61.300 0.178 0.000 1.293 176 I CB -1.183 36.916 38.000 0.165 0.000 1.403 176 I HN -0.165 8.151 8.210 0.177 0.000 0.484 177 T N 3.104 117.728 114.554 0.116 0.000 2.884 177 T HA 0.433 nan 4.350 nan 0.000 0.277 177 T C 1.273 176.023 174.700 0.085 0.000 0.976 177 T CA -1.600 60.550 62.100 0.083 0.000 0.956 177 T CB 1.911 70.820 68.868 0.068 0.000 1.113 177 T HN -0.440 7.883 8.240 0.139 0.000 0.554 178 S N -2.646 113.090 115.700 0.060 0.000 2.555 178 S HA -0.181 nan 4.470 nan 0.000 0.230 178 S C 0.675 175.319 174.600 0.073 0.000 0.978 178 S CA 2.043 60.277 58.200 0.056 0.000 0.934 178 S CB -0.161 63.053 63.200 0.023 0.000 0.766 178 S HN 0.253 8.589 8.310 0.042 0.000 0.533 179 N N 0.060 118.816 118.700 0.093 0.000 2.251 179 N HA 0.128 nan 4.740 nan 0.000 0.217 179 N C -1.525 174.110 175.510 0.209 0.000 1.124 179 N CA -0.353 52.786 53.050 0.148 0.000 0.843 179 N CB 0.952 39.538 38.487 0.164 0.000 1.024 179 N HN -0.696 7.652 8.380 0.090 0.086 0.501 180 M N -0.140 119.568 119.600 0.179 0.000 2.464 180 M HA 0.521 nan 4.480 nan 0.000 0.308 180 M C -2.245 174.172 176.300 0.195 0.000 1.127 180 M CA -0.082 55.299 55.300 0.136 0.000 0.913 180 M CB 4.568 37.234 32.600 0.110 0.000 1.689 180 M HN -0.681 7.624 8.290 0.162 0.083 0.445 181 F N -3.582 116.425 119.950 0.094 0.000 2.613 181 F HA 0.608 nan 4.527 nan 0.000 0.314 181 F C -2.451 173.411 175.800 0.105 0.000 1.075 181 F CA -2.671 55.378 58.000 0.082 0.000 0.945 181 F CB 3.136 42.179 39.000 0.072 0.000 1.310 181 F HN 0.542 8.665 8.300 -0.295 0.000 0.467 182 c N 0.364 119.131 118.600 0.278 0.000 2.341 182 c HA 0.749 nan 4.570 nan 0.000 0.338 182 c C -1.336 172.960 174.090 0.343 0.000 1.257 182 c CA -0.910 55.536 56.329 0.195 0.000 1.883 182 c CB 1.326 43.918 42.510 0.136 0.000 2.334 182 c HN 0.873 9.305 8.230 0.337 0.000 0.524 183 A N 4.045 127.064 122.820 0.331 0.000 2.522 183 A HA 0.593 nan 4.320 nan 0.000 0.285 183 A C -2.395 175.262 177.584 0.123 0.000 1.198 183 A CA -0.372 51.778 52.037 0.189 0.000 0.742 183 A CB 2.009 21.043 19.000 0.058 0.000 1.176 183 A HN 0.299 8.686 8.150 0.396 0.000 0.444 184 Y N 2.273 122.609 120.300 0.060 0.000 2.341 184 Y HA -0.026 nan 4.550 nan 0.000 0.340 184 Y C 0.988 176.905 175.900 0.029 0.000 0.997 184 Y CA -1.354 56.770 58.100 0.040 0.000 1.149 184 Y CB 1.141 39.621 38.460 0.034 0.000 1.171 184 Y HN 0.097 8.484 8.280 0.178 0.000 0.494 185 L N 4.670 125.967 121.223 0.123 0.000 2.362 185 L HA -0.295 nan 4.340 nan 0.000 0.219 185 L C 1.206 178.120 176.870 0.072 0.000 1.134 185 L CA 2.354 57.236 54.840 0.070 0.000 0.807 185 L CB -0.558 41.523 42.059 0.037 0.000 0.927 185 L HN 0.579 8.869 8.230 0.099 0.000 0.447 186 E N -2.646 117.618 120.200 0.107 0.000 2.435 186 E HA -0.085 nan 4.350 nan 0.000 0.195 186 E C 0.797 177.435 176.600 0.062 0.000 1.029 186 E CA -0.036 56.407 56.400 0.071 0.000 0.865 186 E CB -0.311 29.427 29.700 0.064 0.000 0.833 186 E HN 0.084 8.500 8.360 0.158 0.039 0.510 187 G N 1.245 110.104 108.800 0.098 0.000 3.285 187 G HA2 -0.437 nan 3.960 nan 0.000 0.685 187 G HA3 -0.437 nan 3.960 nan 0.000 0.685 187 G C -0.885 174.041 174.900 0.043 0.000 0.938 187 G CA -0.042 45.105 45.100 0.077 0.000 0.778 187 G HN -0.399 7.812 8.290 0.151 0.170 0.515 188 K N 1.628 122.046 120.400 0.029 0.000 7.396 188 K HA -0.593 nan 4.320 nan 0.000 0.647 188 K C -2.221 174.476 176.600 0.162 0.000 2.584 188 K CA 0.897 57.226 56.287 0.069 0.000 1.938 188 K CB 0.159 32.671 32.500 0.020 0.000 1.962 188 K HN 0.203 8.497 8.250 0.073 0.000 0.295 189 D N -1.375 119.101 120.400 0.128 0.000 2.807 189 D HA 0.300 nan 4.640 nan 0.000 0.279 189 D C -1.494 174.869 176.300 0.104 0.000 1.247 189 D CA -0.249 53.832 54.000 0.136 0.000 0.749 189 D CB 4.335 45.196 40.800 0.102 0.000 1.264 189 D HN 0.155 8.580 8.370 0.093 0.000 0.421 190 S N -0.824 114.951 115.700 0.125 0.000 2.645 190 S HA 0.595 nan 4.470 nan 0.000 0.266 190 S C -1.089 173.542 174.600 0.052 0.000 1.258 190 S CA -0.523 57.734 58.200 0.096 0.000 0.990 190 S CB 1.090 64.380 63.200 0.150 0.000 0.967 190 S HN 0.143 8.555 8.310 0.170 0.000 0.556 191 c N -1.071 117.562 118.600 0.054 0.000 3.293 191 c HA 0.296 nan 4.570 nan 0.000 0.362 191 c C -1.543 172.601 174.090 0.091 0.000 1.539 191 c CA -0.631 55.725 56.329 0.046 0.000 1.201 191 c CB 2.868 45.381 42.510 0.005 0.000 1.770 191 c HN -0.088 8.373 8.230 0.075 -0.186 0.440 192 Q N 2.136 122.002 119.800 0.109 0.000 2.247 192 Q HA -0.180 nan 4.340 nan 0.000 0.288 192 Q C 0.734 176.919 176.000 0.307 0.000 1.079 192 Q CA 2.218 58.142 55.803 0.202 0.000 0.932 192 Q CB -0.421 28.452 28.738 0.225 0.000 1.133 192 Q HN 0.773 9.088 8.270 0.076 0.000 0.377 193 G N 4.636 113.641 108.800 0.341 0.000 2.201 193 G HA2 -0.406 nan 3.960 nan 0.000 0.212 193 G HA3 -0.406 nan 3.960 nan 0.000 0.212 193 G C 0.315 175.459 174.900 0.405 0.000 0.994 193 G CA 0.762 46.129 45.100 0.445 0.000 0.644 193 G HN 0.734 9.198 8.290 0.290 0.000 0.508 194 D N 1.032 121.593 120.400 0.269 0.000 2.360 194 D HA 0.120 nan 4.640 nan 0.000 0.210 194 D C -0.063 176.354 176.300 0.195 0.000 1.047 194 D CA 0.801 54.930 54.000 0.216 0.000 0.854 194 D CB 0.420 41.306 40.800 0.145 0.000 0.936 194 D HN 0.117 8.565 8.370 0.233 0.062 0.514 195 S N -0.828 114.995 115.700 0.205 0.000 2.558 195 S HA -0.147 nan 4.470 nan 0.000 0.291 195 S C 1.223 175.860 174.600 0.062 0.000 1.306 195 S CA 2.296 60.602 58.200 0.176 0.000 1.056 195 S CB -0.075 63.299 63.200 0.291 0.000 0.836 195 S HN -0.202 8.206 8.310 0.236 0.044 0.504 196 G N 4.679 113.493 108.800 0.023 0.000 2.225 196 G HA2 -0.433 nan 3.960 nan 0.000 0.254 196 G HA3 -0.433 nan 3.960 nan 0.000 0.254 196 G C -0.507 174.434 174.900 0.069 0.000 0.988 196 G CA 0.400 45.498 45.100 -0.003 0.000 0.625 196 G HN 0.630 8.957 8.290 0.061 0.000 0.527 197 G N 0.514 109.381 108.800 0.112 0.000 2.634 197 G HA2 0.253 nan 3.960 nan 0.000 0.255 197 G HA3 0.253 nan 3.960 nan 0.000 0.255 197 G C -2.583 172.399 174.900 0.137 0.000 1.205 197 G CA -1.953 43.224 45.100 0.128 0.000 0.884 197 G HN -0.498 7.776 8.290 0.122 0.090 0.549 198 P HA 0.182 nan 4.420 nan 0.000 0.279 198 P C -1.744 175.614 177.300 0.097 0.000 1.239 198 P CA -0.357 62.830 63.100 0.145 0.000 0.789 198 P CB 0.710 32.565 31.700 0.258 0.000 0.933 199 V N 2.329 122.278 119.914 0.058 0.000 2.350 199 V HA 0.366 nan 4.120 nan 0.000 0.285 199 V C -1.128 174.970 176.094 0.007 0.000 1.014 199 V CA -0.865 61.428 62.300 -0.010 0.000 0.831 199 V CB 1.005 32.770 31.823 -0.096 0.000 1.000 199 V HN 0.093 8.330 8.190 0.078 0.000 0.433 200 V N 7.493 127.405 119.914 -0.004 0.000 2.417 200 V HA 0.673 nan 4.120 nan 0.000 0.291 200 V C -1.521 174.552 176.094 -0.035 0.000 1.024 200 V CA -1.459 60.815 62.300 -0.043 0.000 0.861 200 V CB 2.249 34.033 31.823 -0.064 0.000 0.985 200 V HN 0.343 8.542 8.190 0.015 0.000 0.436 201 c N 8.216 126.784 118.600 -0.054 0.000 2.364 201 c HA 0.592 nan 4.570 nan 0.000 0.324 201 c C 0.014 174.073 174.090 -0.052 0.000 1.234 201 c CA -1.598 54.698 56.329 -0.056 0.000 1.417 201 c CB 1.878 44.334 42.510 -0.090 0.000 2.101 201 c HN 0.730 8.920 8.230 -0.065 0.000 0.466 202 S N 5.416 121.095 115.700 -0.035 0.000 3.614 202 S HA -0.377 nan 4.470 nan 0.000 0.360 202 S C 0.367 174.948 174.600 -0.032 0.000 1.023 202 S CA 1.356 59.538 58.200 -0.029 0.000 1.114 202 S CB -1.983 61.196 63.200 -0.035 0.000 0.907 202 S HN 1.125 9.419 8.310 -0.025 0.000 0.470 203 G N -4.500 104.280 108.800 -0.033 0.000 2.189 203 G HA2 -0.531 nan 3.960 nan 0.000 0.267 203 G HA3 -0.531 nan 3.960 nan 0.000 0.267 203 G C -1.145 173.705 174.900 -0.083 0.000 0.975 203 G CA 0.504 45.576 45.100 -0.047 0.000 0.644 203 G HN 0.380 8.656 8.290 -0.024 0.000 0.537 210 Q N 1.341 121.154 119.800 0.022 0.000 2.350 210 Q HA 0.293 nan 4.340 nan 0.000 0.225 210 Q C -0.668 175.487 176.000 0.258 0.000 0.878 210 Q CA -0.205 55.638 55.803 0.067 0.000 0.935 210 Q CB 2.795 31.499 28.738 -0.057 0.000 1.099 210 Q HN 0.611 8.884 8.270 0.005 0.000 0.527 211 G N -2.843 106.121 108.800 0.273 0.000 2.695 211 G HA2 0.623 nan 3.960 nan 0.000 0.290 211 G HA3 0.623 nan 3.960 nan 0.000 0.290 211 G C -3.191 171.818 174.900 0.181 0.000 1.410 211 G CA -0.548 44.751 45.100 0.332 0.000 0.844 211 G HN -0.350 8.036 8.290 0.159 0.000 0.478 212 I N -0.486 120.190 120.570 0.176 0.000 2.533 212 I HA 0.377 nan 4.170 nan 0.000 0.290 212 I C -0.764 175.493 176.117 0.232 0.000 1.056 212 I CA -1.348 60.048 61.300 0.159 0.000 1.057 212 I CB 4.150 42.204 38.000 0.090 0.000 1.240 212 I HN -0.354 7.953 8.210 0.162 0.000 0.423 213 V N 6.821 126.891 119.914 0.260 0.000 2.493 213 V HA -0.192 nan 4.120 nan 0.000 0.292 213 V C -0.836 175.308 176.094 0.083 0.000 1.016 213 V CA 1.913 64.327 62.300 0.190 0.000 1.097 213 V CB -1.693 30.252 31.823 0.203 0.000 0.947 213 V HN 0.288 8.610 8.190 0.219 0.000 0.479 214 S N 8.117 123.777 115.700 -0.066 0.000 3.249 214 S HA 0.527 nan 4.470 nan 0.000 0.237 214 S C -1.182 173.517 174.600 0.166 0.000 1.007 214 S CA 0.441 58.728 58.200 0.146 0.000 0.811 214 S CB 2.134 65.408 63.200 0.122 0.000 0.832 214 S HN 0.009 8.086 8.310 -0.388 0.000 0.573 215 W N -2.983 118.168 121.300 -0.248 0.000 2.923 215 W HA 0.333 nan 4.660 nan 0.000 0.373 215 W C -2.763 173.582 176.519 -0.291 0.000 1.205 215 W CA -0.834 56.366 57.345 -0.242 0.000 1.180 215 W CB 2.358 31.677 29.460 -0.235 0.000 1.477 215 W HN -0.343 7.560 8.180 -0.462 0.000 0.581 216 G N -3.257 105.526 108.800 -0.027 0.000 2.356 216 G HA2 0.042 nan 3.960 nan 0.000 0.294 216 G HA3 0.042 nan 3.960 nan 0.000 0.294 216 G C -2.341 172.668 174.900 0.183 0.000 1.423 216 G CA 0.294 45.246 45.100 -0.246 0.000 0.806 216 G HN -0.059 8.431 8.290 0.333 0.000 0.527 220 c N 2.254 120.884 118.600 0.050 0.000 3.370 220 c HA 0.201 nan 4.570 nan 0.000 0.190 220 c C -1.453 172.662 174.090 0.042 0.000 1.647 220 c CA -1.079 55.275 56.329 0.041 0.000 1.277 220 c CB -1.373 41.154 42.510 0.028 0.000 2.037 220 c HN 0.300 8.558 8.230 0.048 0.000 0.537 221 Q N -1.432 118.396 119.800 0.047 0.000 2.964 221 Q HA 0.050 nan 4.340 nan 0.000 0.215 221 Q C -1.681 174.337 176.000 0.030 0.000 1.019 221 Q CA -0.362 55.462 55.803 0.035 0.000 0.990 221 Q CB 2.129 30.889 28.738 0.037 0.000 2.131 221 Q HN -0.028 8.275 8.270 0.054 0.000 0.522 222 K N 4.047 124.459 120.400 0.020 0.000 2.451 222 K HA -0.214 nan 4.320 nan 0.000 0.280 222 K C -0.149 176.447 176.600 -0.007 0.000 1.020 222 K CA 0.784 57.080 56.287 0.015 0.000 1.008 222 K CB -0.223 32.283 32.500 0.009 0.000 0.917 222 K HN 0.286 8.547 8.250 0.018 0.000 0.478 223 N N 2.390 121.084 118.700 -0.009 0.000 2.753 223 N HA -0.432 nan 4.740 nan 0.000 0.251 223 N C -1.474 173.969 175.510 -0.112 0.000 1.097 223 N CA 1.857 54.878 53.050 -0.049 0.000 0.786 223 N CB -0.445 38.003 38.487 -0.064 0.000 1.137 223 N HN 0.688 8.963 8.380 0.014 0.114 0.566 224 K N -1.437 118.923 120.400 -0.065 0.000 2.842 224 K HA 0.445 nan 4.320 nan 0.000 0.176 224 K C -2.585 174.053 176.600 0.063 0.000 1.080 224 K CA -2.812 53.426 56.287 -0.081 0.000 0.954 224 K CB 0.134 32.625 32.500 -0.014 0.000 1.203 224 K HN -0.246 7.945 8.250 -0.012 0.052 0.611 225 P HA 0.003 nan 4.420 nan 0.000 0.272 225 P C -0.224 177.104 177.300 0.046 0.000 1.240 225 P CA -0.428 62.730 63.100 0.097 0.000 0.791 225 P CB 1.014 32.767 31.700 0.088 0.000 0.978 226 G N -2.078 106.707 108.800 -0.025 0.000 2.544 226 G HA2 0.102 nan 3.960 nan 0.000 0.242 226 G HA3 0.102 nan 3.960 nan 0.000 0.242 226 G C -1.329 173.219 174.900 -0.587 0.000 1.247 226 G CA -0.562 44.333 45.100 -0.343 0.000 0.840 226 G HN -0.240 8.163 8.290 0.080 -0.065 0.578 227 V N 1.815 121.085 119.914 -1.072 0.000 2.581 227 V HA 0.721 nan 4.120 nan 0.000 0.303 227 V C -0.965 174.435 176.094 -1.156 0.000 1.041 227 V CA -1.061 60.609 62.300 -1.049 0.000 0.907 227 V CB 1.660 32.517 31.823 -1.610 0.000 0.994 227 V HN 0.357 7.858 8.190 -1.148 0.000 0.442 228 Y N 2.973 122.888 120.300 -0.642 0.000 2.492 228 Y HA 0.357 nan 4.550 nan 0.000 0.346 228 Y C -0.370 175.255 175.900 -0.458 0.000 0.997 228 Y CA -2.054 55.673 58.100 -0.621 0.000 1.025 228 Y CB 4.239 42.070 38.460 -1.048 0.000 1.263 228 Y HN 0.836 8.776 8.280 -0.567 0.000 0.454 229 T N 5.475 120.005 114.554 -0.039 0.000 2.888 229 T HA -0.114 nan 4.350 nan 0.000 0.301 229 T C -0.574 174.248 174.700 0.203 0.000 1.001 229 T CA 1.551 63.698 62.100 0.079 0.000 1.147 229 T CB -0.249 68.645 68.868 0.043 0.000 0.931 229 T HN 0.351 8.595 8.240 0.006 0.000 0.541 230 K N 7.716 128.330 120.400 0.358 0.000 2.220 230 K HA 0.064 nan 4.320 nan 0.000 0.283 230 K C 1.246 178.114 176.600 0.447 0.000 1.098 230 K CA -0.616 55.965 56.287 0.489 0.000 0.928 230 K CB -0.098 32.651 32.500 0.415 0.000 1.214 230 K HN 0.145 8.486 8.250 0.333 0.109 0.442 231 V N 4.694 124.838 119.914 0.384 0.000 2.469 231 V HA -0.403 nan 4.120 nan 0.000 0.251 231 V C 1.504 177.777 176.094 0.299 0.000 1.064 231 V CA 3.812 66.325 62.300 0.355 0.000 1.066 231 V CB -0.870 31.084 31.823 0.219 0.000 0.667 231 V HN 0.139 8.560 8.190 0.385 0.000 0.461 232 c N -2.618 116.089 118.600 0.179 0.000 2.419 232 c HA -0.204 nan 4.570 nan 0.000 0.283 232 c C 2.099 176.222 174.090 0.055 0.000 1.373 232 c CA 1.901 58.286 56.329 0.093 0.000 1.781 232 c CB -2.020 40.513 42.510 0.037 0.000 1.886 232 c HN 0.375 8.708 8.230 0.171 0.000 0.520 233 N N 1.833 120.541 118.700 0.014 0.000 2.457 233 N HA -0.118 nan 4.740 nan 0.000 0.180 233 N C 0.699 176.011 175.510 -0.331 0.000 1.050 233 N CA 1.815 54.731 53.050 -0.223 0.000 0.906 233 N CB -0.139 38.084 38.487 -0.440 0.000 0.968 233 N HN -0.387 8.017 8.380 0.098 0.035 0.445 234 Y N -3.747 116.638 120.300 0.142 0.000 2.467 234 Y HA 0.080 nan 4.550 nan 0.000 0.250 234 Y C 0.365 176.420 175.900 0.257 0.000 1.155 234 Y CA 0.338 58.589 58.100 0.252 0.000 1.249 234 Y CB 0.541 39.191 38.460 0.318 0.000 1.146 234 Y HN -0.133 8.144 8.280 0.278 0.170 0.524 235 V N 0.145 120.202 119.914 0.239 0.000 2.392 235 V HA -0.515 nan 4.120 nan 0.000 0.249 235 V C 1.373 177.526 176.094 0.097 0.000 1.059 235 V CA 4.599 66.982 62.300 0.140 0.000 1.051 235 V CB -1.004 30.866 31.823 0.080 0.000 0.658 235 V HN -0.548 7.751 8.190 0.182 0.000 0.455 236 S N -0.310 115.456 115.700 0.110 0.000 2.387 236 S HA -0.312 nan 4.470 nan 0.000 0.226 236 S C 1.347 176.011 174.600 0.107 0.000 1.026 236 S CA 3.483 61.730 58.200 0.077 0.000 0.972 236 S CB -0.226 63.019 63.200 0.075 0.000 0.814 236 S HN -0.058 8.324 8.310 0.119 0.000 0.477 237 W N 3.178 124.514 121.300 0.059 0.000 2.381 237 W HA -0.248 nan 4.660 nan 0.000 0.301 237 W C 1.365 177.886 176.519 0.003 0.000 1.205 237 W CA 3.117 60.497 57.345 0.059 0.000 1.285 237 W CB 0.127 29.692 29.460 0.176 0.000 1.133 237 W HN -0.839 7.584 8.180 0.404 0.000 0.521 238 I N -0.234 120.203 120.570 -0.222 0.000 2.127 238 I HA -0.767 nan 4.170 nan 0.000 0.241 238 I C 1.797 177.645 176.117 -0.447 0.000 1.075 238 I CA 4.555 65.560 61.300 -0.492 0.000 1.334 238 I CB -0.296 37.612 38.000 -0.154 0.000 1.040 238 I HN 0.425 8.757 8.210 0.202 0.000 0.405 239 K N -1.200 119.053 120.400 -0.245 0.000 2.057 239 K HA -0.424 nan 4.320 nan 0.000 0.207 239 K C 2.809 179.258 176.600 -0.251 0.000 1.049 239 K CA 3.703 59.856 56.287 -0.223 0.000 0.931 239 K CB -0.344 32.086 32.500 -0.118 0.000 0.714 239 K HN -0.188 7.980 8.250 -0.137 0.000 0.440 240 Q N -1.263 118.402 119.800 -0.226 0.000 2.079 240 Q HA -0.244 nan 4.340 nan 0.000 0.200 240 Q C 2.725 178.558 176.000 -0.278 0.000 0.974 240 Q CA 3.526 59.215 55.803 -0.189 0.000 0.840 240 Q CB -0.123 28.550 28.738 -0.109 0.000 0.898 240 Q HN -0.034 8.116 8.270 -0.199 0.000 0.430 241 T N 2.974 117.245 114.554 -0.472 0.000 2.737 241 T HA -0.240 nan 4.350 nan 0.000 0.265 241 T C 2.494 176.863 174.700 -0.553 0.000 1.038 241 T CA 4.580 66.372 62.100 -0.514 0.000 1.144 241 T CB -0.516 67.860 68.868 -0.819 0.000 0.866 241 T HN -0.082 7.804 8.240 -0.591 0.000 0.434 242 I N 1.691 121.795 120.570 -0.777 0.000 2.208 242 I HA -0.511 nan 4.170 nan 0.000 0.245 242 I C 1.561 177.494 176.117 -0.306 0.000 1.097 242 I CA 3.985 64.778 61.300 -0.845 0.000 1.363 242 I CB -0.482 37.002 38.000 -0.861 0.000 1.051 242 I HN -0.158 7.582 8.210 -0.782 0.000 0.413 243 A N -2.043 120.635 122.820 -0.237 0.000 2.070 243 A HA -0.203 nan 4.320 nan 0.000 0.220 243 A C 0.910 178.462 177.584 -0.054 0.000 1.159 243 A CA 2.572 54.542 52.037 -0.111 0.000 0.656 243 A CB -0.364 18.575 19.000 -0.102 0.000 0.800 243 A HN -0.145 7.829 8.150 -0.294 0.000 0.453 244 S N -4.456 111.208 115.700 -0.060 0.000 2.650 244 S HA 0.085 nan 4.470 nan 0.000 0.240 244 S C -1.173 173.451 174.600 0.040 0.000 1.007 244 S CA -0.061 58.132 58.200 -0.011 0.000 0.984 244 S CB 0.756 63.939 63.200 -0.029 0.000 0.910 244 S HN -0.428 7.648 8.310 -0.120 0.162 0.509 245 N N 0.000 118.762 118.700 0.104 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.679 38.487 0.321 0.000 1.341 245 N HN 0.000 8.444 8.380 0.106 0.000 0.667