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 1xuh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 17 V N 5.609 125.517 119.914 -0.009 0.000 2.432 17 V HA 0.211 nan 4.120 nan 0.000 0.275 17 V C 0.408 176.504 176.094 0.003 0.000 1.043 17 V CA -1.203 61.092 62.300 -0.009 0.000 0.925 17 V CB -0.054 31.770 31.823 0.002 0.000 0.985 17 V HN 0.862 9.060 8.190 0.013 0.000 0.466 18 G N 6.080 114.877 108.800 -0.005 0.000 2.143 18 G HA2 -0.336 nan 3.960 nan 0.000 0.248 18 G HA3 -0.336 nan 3.960 nan 0.000 0.248 18 G C -0.443 174.467 174.900 0.017 0.000 0.991 18 G CA 0.281 45.380 45.100 -0.002 0.000 0.689 18 G HN 0.640 8.923 8.290 -0.011 0.000 0.522 19 G N -1.007 107.798 108.800 0.008 0.000 2.695 19 G HA2 0.421 nan 3.960 nan 0.000 0.213 19 G HA3 0.421 nan 3.960 nan 0.000 0.213 19 G C -1.829 173.118 174.900 0.078 0.000 1.406 19 G CA -1.516 43.588 45.100 0.007 0.000 1.049 19 G HN -0.447 7.796 8.290 -0.015 0.037 0.573 20 Y N -6.416 113.868 120.300 -0.027 0.000 2.615 20 Y HA 0.355 nan 4.550 nan 0.000 0.341 20 Y C -1.155 174.723 175.900 -0.037 0.000 1.089 20 Y CA -2.099 55.985 58.100 -0.027 0.000 1.049 20 Y CB 0.746 39.192 38.460 -0.023 0.000 1.296 20 Y HN 0.234 8.160 8.280 -0.589 0.000 0.470 21 T N 3.489 118.116 114.554 0.121 0.000 2.867 21 T HA -0.190 nan 4.350 nan 0.000 0.297 21 T C 0.245 174.992 174.700 0.079 0.000 0.989 21 T CA 1.829 63.951 62.100 0.036 0.000 1.159 21 T CB -0.576 68.330 68.868 0.064 0.000 0.928 21 T HN 0.178 8.528 8.240 0.184 0.000 0.538 22 c N 4.101 122.660 118.600 -0.067 0.000 2.446 22 c HA -0.054 nan 4.570 nan 0.000 0.277 22 c C 0.190 174.314 174.090 0.057 0.000 1.275 22 c CA 0.664 56.978 56.329 -0.026 0.000 1.727 22 c CB -0.224 42.197 42.510 -0.148 0.000 2.010 22 c HN 0.578 8.722 8.230 -0.143 0.000 0.486 23 G N -2.163 106.650 108.800 0.022 0.000 3.055 23 G HA2 -0.235 nan 3.960 nan 0.000 0.685 23 G HA3 -0.235 nan 3.960 nan 0.000 0.685 23 G C -1.966 172.936 174.900 0.003 0.000 1.212 23 G CA -0.685 44.430 45.100 0.026 0.000 0.822 23 G HN -0.520 7.768 8.290 -0.004 0.000 0.610 24 A N 4.502 127.333 122.820 0.018 0.000 2.573 24 A HA -0.229 nan 4.320 nan 0.000 0.250 24 A C 0.320 177.910 177.584 0.010 0.000 1.049 24 A CA 1.101 53.153 52.037 0.024 0.000 0.767 24 A CB -0.571 18.449 19.000 0.032 0.000 0.965 24 A HN 0.358 8.523 8.150 0.025 0.000 0.514 25 N N 0.571 119.274 118.700 0.004 0.000 2.696 25 N HA -0.324 nan 4.740 nan 0.000 0.249 25 N C 0.241 175.731 175.510 -0.033 0.000 1.090 25 N CA 1.030 54.072 53.050 -0.012 0.000 0.716 25 N CB -1.643 36.849 38.487 0.009 0.000 1.020 25 N HN 0.394 8.785 8.380 0.018 0.000 0.548 26 T N -6.627 107.898 114.554 -0.048 0.000 3.081 26 T HA -0.045 nan 4.350 nan 0.000 0.255 26 T C 0.130 174.770 174.700 -0.099 0.000 1.113 26 T CA 1.528 63.603 62.100 -0.041 0.000 1.082 26 T CB 0.577 69.438 68.868 -0.012 0.000 0.939 26 T HN -0.143 8.035 8.240 -0.049 0.033 0.506 27 V N 3.366 123.156 119.914 -0.208 0.000 2.233 27 V HA 0.515 nan 4.120 nan 0.000 0.261 27 V C -0.971 174.819 176.094 -0.508 0.000 1.076 27 V CA -3.342 58.678 62.300 -0.467 0.000 1.001 27 V CB -0.929 30.591 31.823 -0.504 0.000 1.206 27 V HN 0.050 8.090 8.190 -0.180 0.041 0.468 28 P HA -0.017 nan 4.420 nan 0.000 0.234 28 P C 0.095 177.362 177.300 -0.055 0.000 1.167 28 P CA 1.708 64.743 63.100 -0.107 0.000 0.763 28 P CB -0.192 31.507 31.700 -0.002 0.000 0.835 29 Y N -5.231 115.095 120.300 0.044 0.000 2.466 29 Y HA 0.181 nan 4.550 nan 0.000 0.272 29 Y C -0.848 175.091 175.900 0.064 0.000 1.169 29 Y CA -2.975 55.157 58.100 0.053 0.000 1.285 29 Y CB -1.599 36.888 38.460 0.046 0.000 1.078 29 Y HN -0.407 7.385 8.280 -0.714 0.059 0.523 30 Q N 1.383 121.089 119.800 -0.157 0.000 2.314 30 Q HA 0.209 nan 4.340 nan 0.000 0.258 30 Q C -1.603 174.482 176.000 0.142 0.000 0.954 30 Q CA 0.176 55.967 55.803 -0.021 0.000 0.890 30 Q CB 0.892 29.499 28.738 -0.219 0.000 1.210 30 Q HN -0.637 7.357 8.270 -0.342 0.071 0.410 31 V N 5.538 125.580 119.914 0.213 0.000 2.864 31 V HA 0.492 nan 4.120 nan 0.000 0.314 31 V C -1.674 174.601 176.094 0.302 0.000 1.073 31 V CA -2.101 60.328 62.300 0.215 0.000 0.956 31 V CB 3.674 35.580 31.823 0.139 0.000 1.023 31 V HN -0.221 8.091 8.190 0.204 0.000 0.435 32 S N 2.089 117.884 115.700 0.157 0.000 2.449 32 S HA 0.555 nan 4.470 nan 0.000 0.310 32 S C -1.391 173.148 174.600 -0.102 0.000 1.096 32 S CA -2.290 55.947 58.200 0.061 0.000 1.095 32 S CB 1.386 64.396 63.200 -0.317 0.000 1.007 32 S HN 0.425 8.678 8.310 0.085 0.109 0.474 33 L N 6.531 127.586 121.223 -0.279 0.000 2.276 33 L HA 0.555 nan 4.340 nan 0.000 0.286 33 L C -1.801 174.747 176.870 -0.537 0.000 1.061 33 L CA -0.559 54.001 54.840 -0.467 0.000 0.807 33 L CB 0.440 42.045 42.059 -0.756 0.000 1.177 33 L HN 0.776 8.818 8.230 -0.314 0.000 0.429 38 G N 0.537 109.061 108.800 -0.459 0.000 2.195 38 G HA2 -0.278 nan 3.960 nan 0.000 0.224 38 G HA3 -0.278 nan 3.960 nan 0.000 0.224 38 G C -1.668 173.139 174.900 -0.155 0.000 0.990 38 G CA 0.272 45.208 45.100 -0.275 0.000 0.639 38 G HN 0.109 8.457 8.290 -0.343 -0.264 0.514 39 Y N -7.507 112.771 120.300 -0.037 0.000 2.702 39 Y HA 0.205 nan 4.550 nan 0.000 0.336 39 Y C -2.585 173.334 175.900 0.031 0.000 1.203 39 Y CA -3.083 54.999 58.100 -0.029 0.000 1.072 39 Y CB 0.994 39.436 38.460 -0.030 0.000 1.327 39 Y HN -1.150 6.734 8.280 -0.773 -0.068 0.456 40 H N 1.758 120.839 119.070 0.018 0.000 2.848 40 H HA -0.200 nan 4.556 nan 0.000 0.341 40 H C -0.544 174.901 175.328 0.194 0.000 1.060 40 H CA 0.755 56.769 56.048 -0.058 0.000 1.444 40 H CB 0.236 29.900 29.762 -0.162 0.000 1.446 40 H HN 0.149 8.541 8.280 0.187 0.000 0.583 41 F N 1.971 121.653 119.950 -0.446 0.000 2.876 41 F HA 0.310 nan 4.527 nan 0.000 0.344 41 F C -1.897 173.663 175.800 -0.400 0.000 1.029 41 F CA -0.377 57.472 58.000 -0.253 0.000 1.154 41 F CB 1.343 40.346 39.000 0.005 0.000 1.040 41 F HN -0.134 7.631 8.300 -0.893 0.000 0.576 42 c N -1.616 116.255 118.600 -1.215 0.000 3.311 42 c HA 0.431 nan 4.570 nan 0.000 0.325 42 c C -1.349 172.515 174.090 -0.376 0.000 1.352 42 c CA -0.224 55.730 56.329 -0.625 0.000 1.308 42 c CB 4.380 46.552 42.510 -0.562 0.000 1.619 42 c HN -0.803 6.471 8.230 -1.592 0.000 0.469 43 G N -0.666 108.124 108.800 -0.017 0.000 2.552 43 G HA2 0.755 nan 3.960 nan 0.000 0.318 43 G HA3 0.755 nan 3.960 nan 0.000 0.318 43 G C -2.354 172.576 174.900 0.051 0.000 1.240 43 G CA -1.477 43.719 45.100 0.161 0.000 1.002 43 G HN 0.901 9.071 8.290 -0.019 0.108 0.493 44 G N -3.966 104.898 108.800 0.106 0.000 2.548 44 G HA2 0.470 nan 3.960 nan 0.000 0.301 44 G HA3 0.470 nan 3.960 nan 0.000 0.301 44 G C -2.892 172.098 174.900 0.148 0.000 1.349 44 G CA 0.229 45.385 45.100 0.093 0.000 0.792 44 G HN -0.650 7.737 8.290 0.162 0.000 0.481 45 S N -1.131 114.662 115.700 0.154 0.000 2.571 45 S HA 0.674 nan 4.470 nan 0.000 0.284 45 S C -1.972 172.733 174.600 0.176 0.000 1.128 45 S CA -0.779 57.544 58.200 0.204 0.000 0.970 45 S CB 3.210 66.514 63.200 0.174 0.000 1.039 45 S HN 0.277 8.666 8.310 0.131 0.000 0.485 46 L N 5.807 127.148 121.223 0.196 0.000 2.319 46 L HA 0.495 nan 4.340 nan 0.000 0.280 46 L C -0.877 176.079 176.870 0.142 0.000 1.099 46 L CA -0.245 54.692 54.840 0.162 0.000 0.828 46 L CB 1.144 43.295 42.059 0.154 0.000 1.150 46 L HN 0.413 8.794 8.230 0.251 0.000 0.442 47 I N 0.808 121.460 120.570 0.135 0.000 4.057 47 I HA 0.189 nan 4.170 nan 0.000 0.334 47 I C -1.013 175.166 176.117 0.104 0.000 1.308 47 I CA -0.182 61.177 61.300 0.099 0.000 1.125 47 I CB 0.268 38.316 38.000 0.080 0.000 1.034 47 I HN 0.434 8.742 8.210 0.164 0.000 0.401 48 N N -1.196 117.588 118.700 0.139 0.000 3.533 48 N HA 0.113 nan 4.740 nan 0.000 0.229 48 N C 0.441 176.028 175.510 0.129 0.000 1.418 48 N CA -0.532 52.592 53.050 0.124 0.000 0.880 48 N CB 1.086 39.651 38.487 0.129 0.000 1.415 48 N HN -0.747 7.732 8.380 0.165 0.000 0.491 49 S N -1.678 114.080 115.700 0.097 0.000 2.520 49 S HA -0.368 nan 4.470 nan 0.000 0.249 49 S C 0.889 175.513 174.600 0.040 0.000 0.983 49 S CA 2.818 61.057 58.200 0.066 0.000 0.958 49 S CB -0.620 62.609 63.200 0.049 0.000 0.750 49 S HN 0.592 8.955 8.310 0.088 0.000 0.527 50 Q N -1.948 117.888 119.800 0.060 0.000 2.185 50 Q HA 0.155 nan 4.340 nan 0.000 0.234 50 Q C -1.007 174.807 176.000 -0.310 0.000 0.819 50 Q CA -0.087 55.647 55.803 -0.114 0.000 0.961 50 Q CB 2.279 30.950 28.738 -0.112 0.000 1.140 50 Q HN -0.800 7.467 8.270 0.153 0.095 0.492 51 W N -1.513 119.793 121.300 0.010 0.000 2.839 51 W HA 0.338 nan 4.660 nan 0.000 0.334 51 W C -1.995 174.536 176.519 0.021 0.000 1.064 51 W CA -0.274 57.074 57.345 0.006 0.000 1.236 51 W CB 3.397 32.848 29.460 -0.014 0.000 1.405 51 W HN -0.183 8.114 8.180 0.196 0.000 0.478 52 V N 3.700 123.773 119.914 0.264 0.000 2.628 52 V HA 0.762 nan 4.120 nan 0.000 0.306 52 V C -2.275 173.943 176.094 0.206 0.000 1.045 52 V CA -1.496 60.916 62.300 0.188 0.000 0.905 52 V CB 3.222 35.111 31.823 0.110 0.000 0.997 52 V HN 0.867 9.217 8.190 0.267 0.000 0.436 53 V N 7.091 127.102 119.914 0.162 0.000 2.483 53 V HA 0.836 nan 4.120 nan 0.000 0.295 53 V C -2.406 173.756 176.094 0.112 0.000 1.035 53 V CA -2.333 60.055 62.300 0.146 0.000 0.896 53 V CB 2.504 34.404 31.823 0.128 0.000 0.986 53 V HN 0.595 8.874 8.190 0.148 0.000 0.447 54 S N 7.142 122.897 115.700 0.093 0.000 2.998 54 S HA 0.466 nan 4.470 nan 0.000 0.321 54 S C -2.355 172.251 174.600 0.011 0.000 1.171 54 S CA -1.861 56.365 58.200 0.044 0.000 0.882 54 S CB 3.158 66.365 63.200 0.011 0.000 1.301 54 S HN 0.963 9.340 8.310 0.112 0.000 0.629 55 A N -0.568 122.217 122.820 -0.059 0.000 2.303 55 A HA 0.370 nan 4.320 nan 0.000 0.317 55 A C 0.580 178.062 177.584 -0.169 0.000 1.149 55 A CA -1.344 50.630 52.037 -0.104 0.000 0.822 55 A CB 1.167 20.072 19.000 -0.159 0.000 1.131 55 A HN 0.168 8.264 8.150 -0.090 0.000 0.493 56 A N 3.535 126.196 122.820 -0.264 0.000 2.015 56 A HA -0.183 nan 4.320 nan 0.000 0.219 56 A C 1.763 179.108 177.584 -0.399 0.000 1.163 56 A CA 3.016 54.762 52.037 -0.485 0.000 0.646 56 A CB -0.479 17.813 19.000 -1.181 0.000 0.806 56 A HN 0.677 8.690 8.150 -0.233 -0.003 0.448 57 H N -3.826 115.103 119.070 -0.234 0.000 2.559 57 H HA -0.068 nan 4.556 nan 0.000 0.273 57 H C 0.413 175.796 175.328 0.091 0.000 1.000 57 H CA 1.711 57.776 56.048 0.028 0.000 1.195 57 H CB -0.877 28.963 29.762 0.129 0.000 1.368 57 H HN 0.125 8.711 8.280 -0.058 -0.341 0.592 58 c N -0.924 117.529 118.600 -0.244 0.000 2.697 58 c HA 0.032 nan 4.570 nan 0.000 0.267 58 c C 0.102 174.271 174.090 0.132 0.000 1.278 58 c CA 0.188 56.498 56.329 -0.031 0.000 1.708 58 c CB -1.425 41.028 42.510 -0.095 0.000 1.860 58 c HN -0.265 7.599 8.230 -0.305 0.183 0.589 59 Y N 2.190 122.486 120.300 -0.007 0.000 2.811 59 Y HA -0.337 nan 4.550 nan 0.000 0.334 59 Y C -1.439 174.453 175.900 -0.013 0.000 1.247 59 Y CA 1.677 59.781 58.100 0.007 0.000 1.526 59 Y CB 0.240 38.682 38.460 -0.031 0.000 1.284 59 Y HN -0.513 7.677 8.280 0.137 0.172 0.586 60 K N 7.367 127.103 120.400 -1.106 0.000 2.555 60 K HA 0.204 nan 4.320 nan 0.000 0.279 60 K C -1.893 174.162 176.600 -0.908 0.000 0.986 60 K CA -1.430 54.290 56.287 -0.945 0.000 0.880 60 K CB 3.489 35.571 32.500 -0.697 0.000 1.474 60 K HN 0.086 7.768 8.250 -0.947 0.000 0.433 61 S N -0.044 115.330 115.700 -0.543 0.000 2.462 61 S HA 0.096 nan 4.470 nan 0.000 0.294 61 S C 0.130 174.603 174.600 -0.211 0.000 1.144 61 S CA 0.081 58.121 58.200 -0.266 0.000 1.088 61 S CB 0.100 63.225 63.200 -0.124 0.000 1.009 61 S HN 0.188 8.220 8.310 -0.463 0.000 0.484 62 G N 5.216 113.932 108.800 -0.141 0.000 2.173 62 G HA2 -0.313 nan 3.960 nan 0.000 0.174 62 G HA3 -0.313 nan 3.960 nan 0.000 0.174 62 G C -1.239 173.590 174.900 -0.119 0.000 1.025 62 G CA -0.379 44.646 45.100 -0.124 0.000 0.706 62 G HN 0.419 8.646 8.290 -0.106 0.000 0.499 63 I N 0.170 120.693 120.570 -0.078 0.000 2.529 63 I HA -0.081 nan 4.170 nan 0.000 0.284 63 I C -1.584 174.508 176.117 -0.042 0.000 1.082 63 I CA 0.111 61.402 61.300 -0.015 0.000 1.406 63 I CB 0.607 38.630 38.000 0.039 0.000 1.405 63 I HN -0.396 7.768 8.210 -0.076 0.000 0.548 64 Q N 5.933 125.698 119.800 -0.059 0.000 2.331 64 Q HA 0.641 nan 4.340 nan 0.000 0.267 64 Q C -1.693 174.252 176.000 -0.092 0.000 1.006 64 Q CA -1.342 54.412 55.803 -0.083 0.000 0.818 64 Q CB 3.526 32.183 28.738 -0.134 0.000 1.276 64 Q HN 0.239 8.479 8.270 -0.050 0.000 0.450 65 V N 7.371 127.254 119.914 -0.052 0.000 2.383 65 V HA 0.421 nan 4.120 nan 0.000 0.275 65 V C -1.485 174.613 176.094 0.007 0.000 1.036 65 V CA -0.430 61.851 62.300 -0.031 0.000 0.889 65 V CB 0.493 32.312 31.823 -0.007 0.000 0.985 65 V HN 1.095 9.266 8.190 -0.032 0.000 0.459 66 R N 6.685 127.179 120.500 -0.010 0.000 2.288 66 R HA 0.705 nan 4.340 nan 0.000 0.326 66 R C -0.931 175.447 176.300 0.130 0.000 0.959 66 R CA -1.194 54.952 56.100 0.077 0.000 0.834 66 R CB 1.000 31.210 30.300 -0.152 0.000 1.157 66 R HN 0.683 8.923 8.270 -0.050 0.000 0.470 70 E N 0.284 120.589 120.200 0.174 0.000 2.313 70 E HA 0.019 nan 4.350 nan 0.000 0.276 70 E C -1.106 175.668 176.600 0.289 0.000 1.031 70 E CA 0.620 57.144 56.400 0.206 0.000 0.857 70 E CB 0.881 30.667 29.700 0.142 0.000 1.040 70 E HN -0.465 7.971 8.360 0.197 0.043 0.408 71 D N 3.187 123.723 120.400 0.226 0.000 3.206 71 D HA 0.070 nan 4.640 nan 0.000 0.267 71 D C -1.030 175.470 176.300 0.333 0.000 1.506 71 D CA 1.123 55.284 54.000 0.268 0.000 1.173 71 D CB 2.039 42.922 40.800 0.138 0.000 1.141 71 D HN 0.195 8.656 8.370 0.153 0.000 0.350 72 N N 0.332 119.135 118.700 0.172 0.000 2.411 72 N HA 0.177 nan 4.740 nan 0.000 0.259 72 N C 2.095 177.602 175.510 -0.004 0.000 1.103 72 N CA -0.407 52.712 53.050 0.115 0.000 0.954 72 N CB 0.706 39.239 38.487 0.076 0.000 1.085 72 N HN -0.628 8.098 8.380 0.130 -0.268 0.485 73 I N 0.668 121.131 120.570 -0.178 0.000 3.444 73 I HA -0.154 nan 4.170 nan 0.000 0.287 73 I C -0.291 175.721 176.117 -0.175 0.000 1.302 73 I CA 1.311 62.409 61.300 -0.335 0.000 1.368 73 I CB -0.851 36.701 38.000 -0.746 0.000 1.048 73 I HN 0.623 8.730 8.210 -0.171 0.000 0.487 74 N N -1.985 116.667 118.700 -0.081 0.000 2.197 74 N HA 0.141 nan 4.740 nan 0.000 0.201 74 N C -0.657 174.853 175.510 -0.001 0.000 1.148 74 N CA 0.247 53.275 53.050 -0.037 0.000 0.883 74 N CB 2.272 40.747 38.487 -0.020 0.000 1.012 74 N HN -0.090 8.511 8.380 -0.061 -0.257 0.507 75 V N -0.038 119.884 119.914 0.014 0.000 2.531 75 V HA 0.071 nan 4.120 nan 0.000 0.301 75 V C -0.979 175.144 176.094 0.048 0.000 1.034 75 V CA -0.844 61.474 62.300 0.030 0.000 0.865 75 V CB 2.590 34.430 31.823 0.029 0.000 0.995 75 V HN -0.764 7.571 8.190 0.008 -0.141 0.424 76 V N 6.244 126.190 119.914 0.054 0.000 2.488 76 V HA 0.034 nan 4.120 nan 0.000 0.277 76 V C -0.271 175.833 176.094 0.017 0.000 1.046 76 V CA 0.165 62.494 62.300 0.048 0.000 0.986 76 V CB 0.088 31.933 31.823 0.037 0.000 0.989 76 V HN 0.251 8.469 8.190 0.048 0.000 0.475 77 E N 6.695 126.900 120.200 0.008 0.000 2.641 77 E HA 0.188 nan 4.350 nan 0.000 0.224 77 E C 0.139 176.735 176.600 -0.007 0.000 0.951 77 E CA -0.111 56.293 56.400 0.008 0.000 1.102 77 E CB 1.173 30.887 29.700 0.024 0.000 1.091 77 E HN 0.333 9.136 8.360 -0.004 -0.446 0.507 78 G N -0.700 108.082 108.800 -0.030 0.000 2.278 78 G HA2 -0.346 nan 3.960 nan 0.000 0.210 78 G HA3 -0.346 nan 3.960 nan 0.000 0.210 78 G C -0.018 174.851 174.900 -0.052 0.000 1.000 78 G CA 0.437 45.512 45.100 -0.042 0.000 0.635 78 G HN -0.205 8.093 8.290 -0.041 -0.033 0.495 79 N N -0.309 118.368 118.700 -0.038 0.000 2.214 79 N HA 0.072 nan 4.740 nan 0.000 0.214 79 N C -1.603 173.878 175.510 -0.047 0.000 1.132 79 N CA -0.322 52.708 53.050 -0.034 0.000 0.856 79 N CB 0.990 39.476 38.487 -0.002 0.000 1.020 79 N HN 0.295 8.664 8.380 -0.018 0.000 0.509 80 E N -0.623 119.513 120.200 -0.108 0.000 2.283 80 E HA 0.103 nan 4.350 nan 0.000 0.271 80 E C -1.221 175.233 176.600 -0.243 0.000 1.031 80 E CA -1.011 55.314 56.400 -0.126 0.000 0.868 80 E CB 0.637 30.238 29.700 -0.165 0.000 1.094 80 E HN -0.528 7.739 8.360 -0.155 0.000 0.401 81 Q N 1.919 121.660 119.800 -0.098 0.000 2.310 81 Q HA 0.327 nan 4.340 nan 0.000 0.270 81 Q C -1.380 174.711 176.000 0.151 0.000 1.025 81 Q CA -1.301 54.450 55.803 -0.087 0.000 0.772 81 Q CB 3.165 31.895 28.738 -0.015 0.000 1.253 81 Q HN 0.240 8.432 8.270 0.048 0.107 0.450 82 F N 3.065 122.999 119.950 -0.028 0.000 2.404 82 F HA 0.713 nan 4.527 nan 0.000 0.354 82 F C -0.258 175.521 175.800 -0.036 0.000 1.122 82 F CA -2.582 55.396 58.000 -0.037 0.000 1.080 82 F CB 0.556 39.532 39.000 -0.041 0.000 1.131 82 F HN 0.237 8.497 8.300 -0.067 0.000 0.471 83 I N 3.355 124.007 120.570 0.136 0.000 2.686 83 I HA 0.182 nan 4.170 nan 0.000 0.295 83 I C -1.636 174.487 176.117 0.010 0.000 1.114 83 I CA -1.196 60.134 61.300 0.051 0.000 1.038 83 I CB 3.996 42.009 38.000 0.022 0.000 1.238 83 I HN 0.838 9.121 8.210 0.121 0.000 0.420 84 S N 4.335 120.028 115.700 -0.011 0.000 2.616 84 S HA 0.498 nan 4.470 nan 0.000 0.277 84 S C -0.874 173.696 174.600 -0.051 0.000 1.234 84 S CA -0.191 57.990 58.200 -0.031 0.000 1.028 84 S CB 1.653 64.835 63.200 -0.030 0.000 0.988 84 S HN 0.396 8.701 8.310 -0.007 0.000 0.522 85 A N 2.732 125.520 122.820 -0.054 0.000 2.409 85 A HA 0.157 nan 4.320 nan 0.000 0.262 85 A C -0.578 176.963 177.584 -0.072 0.000 1.113 85 A CA -0.127 51.868 52.037 -0.070 0.000 0.790 85 A CB 0.042 19.017 19.000 -0.041 0.000 1.046 85 A HN -0.220 7.903 8.150 -0.046 0.000 0.496 86 S N 3.158 118.794 115.700 -0.106 0.000 2.483 86 S HA 0.088 nan 4.470 nan 0.000 0.221 86 S C 0.340 174.905 174.600 -0.059 0.000 1.030 86 S CA 0.685 58.834 58.200 -0.084 0.000 0.925 86 S CB 0.905 64.040 63.200 -0.108 0.000 0.795 86 S HN 0.736 8.844 8.310 -0.156 0.108 0.511 87 K N -0.432 119.926 120.400 -0.070 0.000 2.568 87 K HA 0.279 nan 4.320 nan 0.000 0.273 87 K C -2.369 174.254 176.600 0.038 0.000 0.951 87 K CA -0.563 55.723 56.287 -0.002 0.000 0.854 87 K CB 2.707 35.217 32.500 0.017 0.000 1.424 87 K HN -0.797 7.378 8.250 -0.124 0.000 0.427 88 S N 0.265 116.036 115.700 0.117 0.000 2.532 88 S HA 0.709 nan 4.470 nan 0.000 0.299 88 S C -1.120 173.594 174.600 0.191 0.000 1.105 88 S CA -0.303 58.006 58.200 0.181 0.000 1.018 88 S CB 1.972 65.328 63.200 0.259 0.000 1.021 88 S HN 0.251 8.633 8.310 0.120 0.000 0.483 89 I N 7.357 128.064 120.570 0.228 0.000 2.420 89 I HA 0.154 nan 4.170 nan 0.000 0.282 89 I C -1.490 174.782 176.117 0.259 0.000 1.019 89 I CA -0.673 60.762 61.300 0.226 0.000 1.130 89 I CB 2.006 40.164 38.000 0.264 0.000 1.262 89 I HN 0.839 9.208 8.210 0.266 0.000 0.454 90 V N 7.367 127.350 119.914 0.115 0.000 2.775 90 V HA -0.044 nan 4.120 nan 0.000 0.299 90 V C -0.141 175.986 176.094 0.054 0.000 1.062 90 V CA -0.804 61.521 62.300 0.042 0.000 1.063 90 V CB 0.129 31.879 31.823 -0.122 0.000 0.994 90 V HN 0.295 8.509 8.190 0.040 0.000 0.483 91 H N 7.853 126.822 119.070 -0.169 0.000 3.167 91 H HA -0.030 nan 4.556 nan 0.000 0.306 91 H C 1.000 176.209 175.328 -0.199 0.000 0.965 91 H CA 0.382 56.144 56.048 -0.477 0.000 1.408 91 H CB 1.522 30.938 29.762 -0.575 0.000 1.406 91 H HN 0.126 8.389 8.280 -0.029 0.000 0.576 92 P HA -0.207 nan 4.420 nan 0.000 0.218 92 P C -0.400 176.851 177.300 -0.082 0.000 1.146 92 P CA 1.955 64.894 63.100 -0.268 0.000 0.820 92 P CB 0.220 31.746 31.700 -0.290 0.000 0.778 93 S N -3.247 112.520 115.700 0.111 0.000 2.754 93 S HA 0.125 nan 4.470 nan 0.000 0.247 93 S C -1.089 173.610 174.600 0.165 0.000 1.031 93 S CA -0.421 57.874 58.200 0.158 0.000 1.014 93 S CB 0.986 64.290 63.200 0.173 0.000 0.918 93 S HN -0.454 8.016 8.310 0.366 0.059 0.519 94 Y N 4.422 124.764 120.300 0.070 0.000 2.620 94 Y HA -0.292 nan 4.550 nan 0.000 0.330 94 Y C -1.596 174.295 175.900 -0.015 0.000 1.186 94 Y CA 1.176 59.279 58.100 0.006 0.000 1.467 94 Y CB 0.465 38.923 38.460 -0.003 0.000 1.262 94 Y HN -0.716 7.664 8.280 0.277 0.066 0.550 95 N N 7.746 126.026 118.700 -0.699 0.000 2.443 95 N HA 0.201 nan 4.740 nan 0.000 0.269 95 N C 0.101 175.020 175.510 -0.985 0.000 0.985 95 N CA -1.356 51.318 53.050 -0.627 0.000 0.921 95 N CB 1.810 40.102 38.487 -0.324 0.000 1.195 95 N HN 0.002 8.051 8.380 -0.551 0.000 0.492 96 S N 5.990 121.192 115.700 -0.830 0.000 2.527 96 S HA -0.012 nan 4.470 nan 0.000 0.222 96 S C 0.784 175.204 174.600 -0.300 0.000 0.985 96 S CA 2.253 60.125 58.200 -0.547 0.000 0.921 96 S CB -0.214 62.896 63.200 -0.150 0.000 0.772 96 S HN 0.551 8.510 8.310 -0.585 0.000 0.529 97 N N 1.118 119.646 118.700 -0.286 0.000 2.290 97 N HA -0.027 nan 4.740 nan 0.000 0.179 97 N C 0.945 176.283 175.510 -0.286 0.000 1.016 97 N CA 2.471 55.385 53.050 -0.227 0.000 0.871 97 N CB 0.684 39.067 38.487 -0.173 0.000 0.987 97 N HN 0.208 8.644 8.380 -0.311 -0.243 0.431 98 T N -5.615 108.753 114.554 -0.310 0.000 3.014 98 T HA 0.177 nan 4.350 nan 0.000 0.250 98 T C 0.187 174.646 174.700 -0.402 0.000 1.060 98 T CA -0.465 61.431 62.100 -0.339 0.000 1.040 98 T CB 1.488 70.221 68.868 -0.226 0.000 0.971 98 T HN -0.622 7.647 8.240 -0.308 -0.213 0.497 99 L N -1.478 119.542 121.223 -0.338 0.000 3.730 99 L HA -0.437 nan 4.340 nan 0.000 0.410 99 L C -1.530 175.329 176.870 -0.020 0.000 1.234 99 L CA 0.400 55.140 54.840 -0.167 0.000 0.911 99 L CB -2.665 39.247 42.059 -0.246 0.000 1.942 99 L HN 0.042 8.043 8.230 -0.383 0.000 0.860 100 N N -0.185 118.468 118.700 -0.079 0.000 2.472 100 N HA 0.040 nan 4.740 nan 0.000 0.277 100 N C -0.688 174.855 175.510 0.054 0.000 1.081 100 N CA -0.020 53.036 53.050 0.010 0.000 0.973 100 N CB 1.736 40.208 38.487 -0.025 0.000 1.105 100 N HN -0.771 7.477 8.380 -0.194 0.015 0.470 101 N N 1.242 119.986 118.700 0.072 0.000 2.780 101 N HA -0.406 nan 4.740 nan 0.000 0.247 101 N C -1.521 174.006 175.510 0.028 0.000 1.076 101 N CA 0.854 53.866 53.050 -0.063 0.000 0.688 101 N CB -0.797 37.580 38.487 -0.184 0.000 0.957 101 N HN 0.720 9.162 8.380 0.103 0.000 0.551 102 D N -0.459 120.003 120.400 0.103 0.000 2.597 102 D HA 0.000 nan 4.640 nan 0.000 0.228 102 D C -1.567 174.669 176.300 -0.107 0.000 1.120 102 D CA 0.105 54.172 54.000 0.112 0.000 1.083 102 D CB -0.570 40.371 40.800 0.235 0.000 1.116 102 D HN 0.016 8.441 8.370 0.093 0.000 0.487 103 I N 1.464 121.905 120.570 -0.215 0.000 2.842 103 I HA 0.646 nan 4.170 nan 0.000 0.297 103 I C -3.165 172.933 176.117 -0.032 0.000 1.380 103 I CA -0.828 60.374 61.300 -0.162 0.000 1.018 103 I CB 3.898 41.676 38.000 -0.370 0.000 1.311 103 I HN -0.173 7.867 8.210 -0.228 0.033 0.439 104 M N 5.215 124.879 119.600 0.106 0.000 2.520 104 M HA 0.674 nan 4.480 nan 0.000 0.280 104 M C -3.000 173.451 176.300 0.251 0.000 1.232 104 M CA -0.841 54.582 55.300 0.205 0.000 0.892 104 M CB 4.882 37.544 32.600 0.103 0.000 1.728 104 M HN 0.315 8.661 8.290 0.094 0.000 0.475 105 L N 2.350 123.752 121.223 0.299 0.000 2.365 105 L HA 0.872 nan 4.340 nan 0.000 0.273 105 L C -2.060 175.019 176.870 0.348 0.000 1.000 105 L CA -1.305 53.722 54.840 0.312 0.000 0.819 105 L CB 3.373 45.541 42.059 0.183 0.000 1.284 105 L HN 0.263 8.691 8.230 0.330 0.000 0.418 106 I N 2.719 123.479 120.570 0.316 0.000 2.499 106 I HA 0.388 nan 4.170 nan 0.000 0.288 106 I C -2.395 173.646 176.117 -0.126 0.000 1.048 106 I CA -0.994 60.371 61.300 0.108 0.000 1.062 106 I CB 3.684 41.727 38.000 0.072 0.000 1.238 106 I HN 0.814 9.247 8.210 0.371 0.000 0.426 107 K N 6.743 126.878 120.400 -0.442 0.000 2.183 107 K HA 0.570 nan 4.320 nan 0.000 0.274 107 K C -1.239 175.081 176.600 -0.467 0.000 1.009 107 K CA -1.677 54.065 56.287 -0.909 0.000 0.888 107 K CB 2.242 34.042 32.500 -1.166 0.000 1.078 107 K HN 0.437 8.525 8.250 -0.269 0.000 0.459 108 L N 5.937 126.918 121.223 -0.403 0.000 2.397 108 L HA 0.020 nan 4.340 nan 0.000 0.271 108 L C 0.452 177.208 176.870 -0.190 0.000 1.148 108 L CA 0.163 54.874 54.840 -0.216 0.000 0.825 108 L CB 0.111 42.083 42.059 -0.145 0.000 1.117 108 L HN 0.738 8.541 8.230 -0.519 0.115 0.456 109 K N 2.501 122.829 120.400 -0.121 0.000 2.147 109 K HA -0.293 nan 4.320 nan 0.000 0.205 109 K C -0.409 176.145 176.600 -0.076 0.000 1.049 109 K CA 2.557 58.790 56.287 -0.091 0.000 0.936 109 K CB 0.360 32.825 32.500 -0.058 0.000 0.722 109 K HN 0.858 9.048 8.250 -0.101 0.000 0.446 110 S N -3.996 111.663 115.700 -0.068 0.000 2.546 110 S HA 0.096 nan 4.470 nan 0.000 0.274 110 S C -1.631 172.939 174.600 -0.050 0.000 1.121 110 S CA -1.219 56.952 58.200 -0.049 0.000 0.887 110 S CB 2.494 65.677 63.200 -0.030 0.000 1.094 110 S HN -0.744 7.494 8.310 -0.071 0.029 0.474 111 A N 1.879 124.677 122.820 -0.038 0.000 2.511 111 A HA -0.076 nan 4.320 nan 0.000 0.242 111 A C -0.197 177.381 177.584 -0.009 0.000 1.069 111 A CA 0.357 52.381 52.037 -0.022 0.000 0.763 111 A CB 0.029 19.026 19.000 -0.004 0.000 1.001 111 A HN 0.229 8.360 8.150 -0.032 0.000 0.498 112 A N 2.928 125.750 122.820 0.002 0.000 2.406 112 A HA 0.027 nan 4.320 nan 0.000 0.243 112 A C -0.609 176.984 177.584 0.015 0.000 1.082 112 A CA -0.152 51.893 52.037 0.013 0.000 0.786 112 A CB 0.571 19.589 19.000 0.030 0.000 1.029 112 A HN 0.255 8.314 8.150 0.002 0.091 0.495 113 S N 0.963 116.670 115.700 0.011 0.000 2.430 113 S HA 0.078 nan 4.470 nan 0.000 0.289 113 S C -0.929 173.683 174.600 0.020 0.000 1.143 113 S CA -0.298 57.908 58.200 0.011 0.000 1.067 113 S CB 0.359 63.560 63.200 0.002 0.000 0.964 113 S HN 0.006 8.674 8.310 0.008 -0.353 0.485 114 L N 5.128 126.366 121.223 0.026 0.000 2.439 114 L HA 0.202 nan 4.340 nan 0.000 0.261 114 L C -0.616 176.271 176.870 0.027 0.000 1.153 114 L CA 0.080 54.941 54.840 0.034 0.000 0.808 114 L CB 0.793 42.877 42.059 0.041 0.000 1.126 114 L HN 0.276 8.520 8.230 0.025 0.000 0.460 115 N N 1.293 120.011 118.700 0.031 0.000 3.505 115 N HA 0.094 nan 4.740 nan 0.000 0.349 115 N C -0.822 174.706 175.510 0.029 0.000 1.491 115 N CA -0.547 52.517 53.050 0.024 0.000 0.859 115 N CB 0.510 39.007 38.487 0.016 0.000 2.068 115 N HN 0.626 9.029 8.380 0.039 0.000 0.500 116 S N -0.151 115.563 115.700 0.024 0.000 2.383 116 S HA -0.044 nan 4.470 nan 0.000 0.227 116 S C 0.512 175.128 174.600 0.026 0.000 1.026 116 S CA 2.029 60.244 58.200 0.025 0.000 0.981 116 S CB 0.275 63.486 63.200 0.019 0.000 0.818 116 S HN 0.162 8.483 8.310 0.019 0.000 0.472 117 R N -2.508 118.006 120.500 0.022 0.000 2.280 117 R HA 0.009 nan 4.340 nan 0.000 0.195 117 R C -1.896 174.421 176.300 0.029 0.000 0.935 117 R CA 0.388 56.501 56.100 0.021 0.000 1.033 117 R CB 0.879 31.189 30.300 0.017 0.000 0.964 117 R HN -0.317 7.964 8.270 0.019 0.000 0.489 118 V N -2.030 117.907 119.914 0.038 0.000 2.447 118 V HA 0.288 nan 4.120 nan 0.000 0.292 118 V C -2.288 173.846 176.094 0.067 0.000 1.021 118 V CA -1.538 60.794 62.300 0.054 0.000 0.850 118 V CB 1.755 33.606 31.823 0.047 0.000 1.005 118 V HN -0.861 7.350 8.190 0.036 0.000 0.426 119 A N 7.115 129.993 122.820 0.097 0.000 2.539 119 A HA 0.679 nan 4.320 nan 0.000 0.296 119 A C -2.637 175.040 177.584 0.155 0.000 1.073 119 A CA -1.126 50.979 52.037 0.114 0.000 0.700 119 A CB 2.911 21.984 19.000 0.123 0.000 1.296 119 A HN -0.046 8.080 8.150 0.110 0.090 0.405 120 S N -0.361 115.414 115.700 0.125 0.000 2.713 120 S HA 0.358 nan 4.470 nan 0.000 0.283 120 S C -0.806 173.842 174.600 0.080 0.000 1.161 120 S CA -0.918 57.356 58.200 0.124 0.000 0.999 120 S CB 2.112 65.366 63.200 0.089 0.000 1.039 120 S HN -0.104 8.264 8.310 0.098 0.000 0.548 121 I N 0.477 121.045 120.570 -0.004 0.000 2.493 121 I HA 0.146 nan 4.170 nan 0.000 0.298 121 I C -1.278 174.779 176.117 -0.101 0.000 0.998 121 I CA -1.646 59.550 61.300 -0.173 0.000 1.137 121 I CB 2.898 40.578 38.000 -0.533 0.000 1.310 121 I HN 0.029 8.256 8.210 0.028 0.000 0.445 122 S N 7.742 123.385 115.700 -0.095 0.000 2.564 122 S HA 0.078 nan 4.470 nan 0.000 0.278 122 S C -0.892 173.678 174.600 -0.049 0.000 1.333 122 S CA 0.498 58.666 58.200 -0.053 0.000 1.048 122 S CB 0.663 63.837 63.200 -0.043 0.000 0.900 122 S HN 0.443 8.682 8.310 -0.118 0.000 0.505 123 L N 2.746 123.956 121.223 -0.022 0.000 2.418 123 L HA 0.151 nan 4.340 nan 0.000 0.265 123 L C -1.476 175.391 176.870 -0.004 0.000 1.143 123 L CA -2.599 52.239 54.840 -0.002 0.000 0.809 123 L CB -0.298 41.767 42.059 0.011 0.000 1.124 123 L HN 0.119 8.339 8.230 -0.018 0.000 0.456 124 P HA 0.052 nan 4.420 nan 0.000 0.275 124 P C -1.323 175.978 177.300 0.002 0.000 1.228 124 P CA -0.345 62.754 63.100 -0.001 0.000 0.786 124 P CB 0.662 32.364 31.700 0.003 0.000 0.927 128 c N 0.927 119.507 118.600 -0.034 0.000 2.520 128 c HA 0.142 nan 4.570 nan 0.000 0.376 128 c C 0.031 174.068 174.090 -0.089 0.000 1.268 128 c CA -0.259 56.037 56.329 -0.054 0.000 2.414 128 c CB 0.537 43.020 42.510 -0.045 0.000 2.521 128 c HN -0.030 8.182 8.230 -0.030 0.000 0.618 129 A N 2.353 125.085 122.820 -0.148 0.000 2.302 129 A HA 0.350 nan 4.320 nan 0.000 0.285 129 A C -0.618 176.860 177.584 -0.177 0.000 1.105 129 A CA -0.569 51.369 52.037 -0.166 0.000 0.816 129 A CB 1.034 19.902 19.000 -0.220 0.000 1.067 129 A HN 0.121 8.158 8.150 -0.187 0.000 0.489 133 G N 0.774 109.524 108.800 -0.084 0.000 2.299 133 G HA2 -0.320 nan 3.960 nan 0.000 0.237 133 G HA3 -0.320 nan 3.960 nan 0.000 0.237 133 G C 0.187 175.040 174.900 -0.078 0.000 1.027 133 G CA 0.071 45.129 45.100 -0.070 0.000 0.619 133 G HN 0.322 8.452 8.290 -0.092 0.104 0.513 134 T N 4.309 118.804 114.554 -0.099 0.000 2.928 134 T HA -0.156 nan 4.350 nan 0.000 0.305 134 T C -0.741 173.901 174.700 -0.097 0.000 1.035 134 T CA 1.328 63.370 62.100 -0.097 0.000 1.145 134 T CB 0.227 69.021 68.868 -0.123 0.000 0.963 134 T HN -0.402 7.706 8.240 -0.110 0.066 0.545 135 Q N 3.382 123.144 119.800 -0.063 0.000 2.261 135 Q HA 0.561 nan 4.340 nan 0.000 0.252 135 Q C -0.822 175.153 176.000 -0.042 0.000 0.915 135 Q CA -0.022 55.755 55.803 -0.042 0.000 0.915 135 Q CB 1.432 30.166 28.738 -0.007 0.000 1.204 135 Q HN 0.202 8.441 8.270 -0.051 0.000 0.421 136 c N 0.589 119.166 118.600 -0.038 0.000 2.971 136 c HA 0.737 nan 4.570 nan 0.000 0.310 136 c C -1.669 172.427 174.090 0.011 0.000 1.285 136 c CA -1.521 54.791 56.329 -0.029 0.000 1.593 136 c CB 3.990 46.459 42.510 -0.068 0.000 2.076 136 c HN 0.525 8.732 8.230 -0.038 0.000 0.472 137 L N 0.674 121.915 121.223 0.031 0.000 2.313 137 L HA 0.869 nan 4.340 nan 0.000 0.283 137 L C -2.329 174.566 176.870 0.041 0.000 1.013 137 L CA -1.147 53.724 54.840 0.051 0.000 0.816 137 L CB 2.865 44.975 42.059 0.086 0.000 1.236 137 L HN 0.371 8.619 8.230 0.030 0.000 0.419 138 I N 6.728 127.307 120.570 0.015 0.000 2.530 138 I HA 0.685 nan 4.170 nan 0.000 0.297 138 I C -1.867 174.229 176.117 -0.035 0.000 1.011 138 I CA -1.215 60.099 61.300 0.023 0.000 1.107 138 I CB 2.324 40.351 38.000 0.045 0.000 1.285 138 I HN 0.898 9.111 8.210 0.005 0.000 0.436 139 S N 3.819 119.491 115.700 -0.048 0.000 2.550 139 S HA 0.761 nan 4.470 nan 0.000 0.270 139 S C -1.080 173.400 174.600 -0.199 0.000 1.145 139 S CA -1.658 56.436 58.200 -0.176 0.000 0.852 139 S CB 3.523 66.579 63.200 -0.240 0.000 1.119 139 S HN -0.047 8.269 8.310 0.011 0.000 0.465 140 G N -1.054 107.547 108.800 -0.332 0.000 2.349 140 G HA2 0.331 nan 3.960 nan 0.000 0.294 140 G HA3 0.331 nan 3.960 nan 0.000 0.294 140 G C -2.365 172.317 174.900 -0.363 0.000 1.380 140 G CA 0.619 45.536 45.100 -0.306 0.000 0.811 140 G HN 0.349 8.407 8.290 -0.387 0.000 0.519 141 W N -0.140 121.136 121.300 -0.040 0.000 2.937 141 W HA 0.363 nan 4.660 nan 0.000 0.435 141 W C -0.361 176.208 176.519 0.083 0.000 0.912 141 W CA -1.428 55.861 57.345 -0.094 0.000 2.209 141 W CB 0.250 29.460 29.460 -0.416 0.000 1.144 141 W HN 0.424 8.777 8.180 0.288 0.000 0.762 142 G N -0.476 108.479 108.800 0.258 0.000 2.535 142 G HA2 0.162 nan 3.960 nan 0.000 0.303 142 G HA3 0.162 nan 3.960 nan 0.000 0.303 142 G C -1.631 173.231 174.900 -0.064 0.000 1.237 142 G CA -1.055 44.190 45.100 0.242 0.000 0.986 142 G HN -0.698 7.735 8.290 0.132 -0.064 0.494 143 N N -0.287 118.192 118.700 -0.368 0.000 2.353 143 N HA -0.145 nan 4.740 nan 0.000 0.248 143 N C 1.143 176.497 175.510 -0.259 0.000 1.240 143 N CA 0.882 53.558 53.050 -0.623 0.000 0.862 143 N CB 0.999 39.164 38.487 -0.536 0.000 1.086 143 N HN 0.017 8.273 8.380 -0.206 0.000 0.453 144 T N -0.425 113.999 114.554 -0.217 0.000 3.001 144 T HA 0.115 nan 4.350 nan 0.000 0.251 144 T C -0.167 174.490 174.700 -0.072 0.000 1.040 144 T CA 0.020 62.058 62.100 -0.104 0.000 0.985 144 T CB 1.325 70.152 68.868 -0.069 0.000 1.011 144 T HN 0.268 8.341 8.240 -0.278 0.000 0.509 145 K N 2.331 122.679 120.400 -0.087 0.000 2.235 145 K HA 0.407 nan 4.320 nan 0.000 0.266 145 K C 0.291 176.869 176.600 -0.037 0.000 0.980 145 K CA -2.441 53.817 56.287 -0.048 0.000 0.849 145 K CB 0.912 33.389 32.500 -0.039 0.000 1.098 145 K HN -0.833 7.563 8.250 -0.138 -0.229 0.445 146 S N 2.657 118.348 115.700 -0.015 0.000 2.357 146 S HA -0.220 nan 4.470 nan 0.000 0.221 146 S C -0.004 174.600 174.600 0.006 0.000 1.031 146 S CA 2.238 60.438 58.200 -0.000 0.000 0.982 146 S CB 0.298 63.503 63.200 0.008 0.000 0.853 146 S HN 0.262 8.565 8.310 -0.012 0.000 0.458 147 S N 1.846 117.549 115.700 0.006 0.000 2.505 147 S HA 0.140 nan 4.470 nan 0.000 0.280 147 S C -0.811 173.794 174.600 0.009 0.000 1.197 147 S CA -0.584 57.622 58.200 0.011 0.000 1.138 147 S CB 0.288 63.495 63.200 0.012 0.000 1.010 147 S HN -0.458 7.854 8.310 0.003 0.000 0.480 148 G N 2.425 111.231 108.800 0.010 0.000 2.347 148 G HA2 -0.199 nan 3.960 nan 0.000 0.341 148 G HA3 -0.199 nan 3.960 nan 0.000 0.341 148 G C -2.736 172.166 174.900 0.003 0.000 1.287 148 G CA -0.614 44.493 45.100 0.012 0.000 0.984 148 G HN -0.382 7.915 8.290 0.011 0.000 0.526 149 T N -0.589 113.974 114.554 0.015 0.000 2.879 149 T HA 0.425 nan 4.350 nan 0.000 0.290 149 T C -1.499 173.213 174.700 0.020 0.000 0.993 149 T CA -0.363 61.746 62.100 0.015 0.000 0.975 149 T CB 2.264 71.200 68.868 0.113 0.000 0.981 149 T HN -0.242 8.014 8.240 0.026 0.000 0.439 150 S N 3.673 119.335 115.700 -0.063 0.000 2.653 150 S HA 0.257 nan 4.470 nan 0.000 0.268 150 S C -2.293 172.264 174.600 -0.072 0.000 1.153 150 S CA 0.234 58.441 58.200 0.012 0.000 1.036 150 S CB 1.592 64.796 63.200 0.005 0.000 1.103 150 S HN 0.732 9.302 8.310 -0.212 -0.387 0.466 151 Y N 6.218 126.551 120.300 0.055 0.000 2.326 151 Y HA 0.299 nan 4.550 nan 0.000 0.337 151 Y C -1.311 174.632 175.900 0.072 0.000 1.023 151 Y CA -2.404 55.739 58.100 0.073 0.000 1.143 151 Y CB 0.340 38.848 38.460 0.080 0.000 1.183 151 Y HN 0.124 8.617 8.280 0.355 0.000 0.485 152 P HA 0.168 nan 4.420 nan 0.000 0.276 152 P C -1.685 175.745 177.300 0.216 0.000 1.244 152 P CA -0.475 62.725 63.100 0.167 0.000 0.801 152 P CB 2.208 33.978 31.700 0.117 0.000 1.006 153 D N -0.756 119.748 120.400 0.174 0.000 2.392 153 D HA 0.056 nan 4.640 nan 0.000 0.206 153 D C -1.444 175.008 176.300 0.252 0.000 1.046 153 D CA 0.587 54.680 54.000 0.155 0.000 0.865 153 D CB 0.904 41.755 40.800 0.085 0.000 0.969 153 D HN 0.562 9.015 8.370 0.138 0.000 0.509 154 V N -8.224 111.846 119.914 0.260 0.000 2.850 154 V HA 0.541 nan 4.120 nan 0.000 0.315 154 V C -0.938 175.238 176.094 0.137 0.000 1.064 154 V CA -3.501 58.959 62.300 0.267 0.000 0.979 154 V CB 3.020 34.915 31.823 0.121 0.000 1.039 154 V HN -0.805 7.502 8.190 0.195 0.000 0.452 155 L N 1.557 122.722 121.223 -0.096 0.000 2.499 155 L HA 0.074 nan 4.340 nan 0.000 0.273 155 L C -0.302 176.350 176.870 -0.364 0.000 1.195 155 L CA 0.623 55.094 54.840 -0.615 0.000 0.882 155 L CB 0.487 42.170 42.059 -0.626 0.000 1.133 155 L HN -0.196 8.260 8.230 0.084 -0.176 0.483 156 K N 4.514 124.673 120.400 -0.402 0.000 2.156 156 K HA 0.621 nan 4.320 nan 0.000 0.254 156 K C -1.744 174.613 176.600 -0.407 0.000 0.950 156 K CA -1.479 54.615 56.287 -0.321 0.000 0.849 156 K CB 2.283 34.657 32.500 -0.210 0.000 1.100 156 K HN -0.079 7.860 8.250 -0.518 0.000 0.434 157 c N 1.196 119.449 118.600 -0.579 0.000 2.634 157 c HA 0.962 nan 4.570 nan 0.000 0.313 157 c C -2.024 171.679 174.090 -0.646 0.000 1.198 157 c CA -0.827 55.116 56.329 -0.643 0.000 1.605 157 c CB 3.243 45.253 42.510 -0.834 0.000 2.196 157 c HN 0.559 8.367 8.230 -0.703 0.000 0.486 158 L N 1.332 122.395 121.223 -0.267 0.000 2.464 158 L HA 0.398 nan 4.340 nan 0.000 0.266 158 L C -2.712 174.209 176.870 0.085 0.000 0.965 158 L CA 0.215 55.032 54.840 -0.038 0.000 0.833 158 L CB 4.244 46.315 42.059 0.020 0.000 1.296 158 L HN 0.843 8.962 8.230 -0.185 0.000 0.405 159 K N 7.211 127.732 120.400 0.203 0.000 2.248 159 K HA 0.459 nan 4.320 nan 0.000 0.281 159 K C -1.248 175.480 176.600 0.215 0.000 1.054 159 K CA -0.122 56.276 56.287 0.185 0.000 0.903 159 K CB 0.850 33.472 32.500 0.205 0.000 1.077 159 K HN 0.346 8.757 8.250 0.269 0.000 0.474 160 A N 5.716 128.594 122.820 0.097 0.000 2.520 160 A HA 0.488 nan 4.320 nan 0.000 0.298 160 A C -3.109 174.399 177.584 -0.127 0.000 1.051 160 A CA -2.795 49.233 52.037 -0.015 0.000 0.690 160 A CB 2.016 21.005 19.000 -0.019 0.000 1.281 160 A HN 0.581 8.760 8.150 0.047 0.000 0.402 161 P HA 0.542 nan 4.420 nan 0.000 0.281 161 P C -1.159 176.040 177.300 -0.168 0.000 1.249 161 P CA -1.043 61.946 63.100 -0.184 0.000 0.810 161 P CB 0.929 32.518 31.700 -0.185 0.000 1.008 162 I N 0.498 120.976 120.570 -0.153 0.000 2.588 162 I HA 0.060 nan 4.170 nan 0.000 0.283 162 I C -0.218 175.848 176.117 -0.084 0.000 1.119 162 I CA 0.825 62.043 61.300 -0.136 0.000 1.419 162 I CB 0.186 38.009 38.000 -0.294 0.000 1.394 162 I HN 0.294 8.406 8.210 -0.162 0.000 0.562 163 L N 6.243 127.457 121.223 -0.014 0.000 2.352 163 L HA 0.321 nan 4.340 nan 0.000 0.269 163 L C -0.517 176.358 176.870 0.008 0.000 1.034 163 L CA -1.316 53.517 54.840 -0.012 0.000 0.806 163 L CB 1.062 43.125 42.059 0.008 0.000 1.244 163 L HN 0.416 8.683 8.230 0.060 0.000 0.447 164 S N -0.178 115.522 115.700 -0.000 0.000 2.558 164 S HA -0.156 nan 4.470 nan 0.000 0.288 164 S C 0.669 175.288 174.600 0.033 0.000 1.318 164 S CA 0.163 58.368 58.200 0.008 0.000 1.056 164 S CB 0.978 64.181 63.200 0.004 0.000 0.853 164 S HN 0.200 8.504 8.310 -0.010 0.000 0.505 165 D N 4.628 125.051 120.400 0.039 0.000 2.178 165 D HA -0.193 nan 4.640 nan 0.000 0.201 165 D C 2.173 178.504 176.300 0.051 0.000 0.980 165 D CA 3.432 57.467 54.000 0.058 0.000 0.842 165 D CB -0.442 40.391 40.800 0.056 0.000 0.948 165 D HN 0.655 9.041 8.370 0.027 0.000 0.472 166 S N -1.197 114.523 115.700 0.034 0.000 2.368 166 S HA -0.215 nan 4.470 nan 0.000 0.225 166 S C 2.046 176.662 174.600 0.027 0.000 1.030 166 S CA 3.619 61.836 58.200 0.029 0.000 0.999 166 S CB -0.386 62.825 63.200 0.018 0.000 0.844 166 S HN 0.091 8.417 8.310 0.027 0.000 0.459 167 S N 1.925 117.638 115.700 0.022 0.000 2.453 167 S HA -0.096 nan 4.470 nan 0.000 0.231 167 S C 2.087 176.701 174.600 0.024 0.000 1.005 167 S CA 2.739 60.947 58.200 0.012 0.000 0.949 167 S CB -0.336 62.867 63.200 0.006 0.000 0.774 167 S HN -0.502 7.820 8.310 0.021 0.000 0.510 168 c N 3.309 121.942 118.600 0.056 0.000 2.462 168 c HA -0.238 nan 4.570 nan 0.000 0.278 168 c C 1.492 175.658 174.090 0.128 0.000 1.253 168 c CA 3.933 60.322 56.329 0.101 0.000 1.713 168 c CB -1.233 41.346 42.510 0.114 0.000 2.049 168 c HN 0.076 8.237 8.230 0.055 0.103 0.477 169 K N -1.450 119.011 120.400 0.101 0.000 2.296 169 K HA -0.268 nan 4.320 nan 0.000 0.200 169 K C 1.550 178.192 176.600 0.071 0.000 1.048 169 K CA 2.784 59.136 56.287 0.109 0.000 0.966 169 K CB -0.077 32.474 32.500 0.085 0.000 0.754 169 K HN 0.258 8.558 8.250 0.083 0.000 0.466 170 S N -1.227 114.491 115.700 0.029 0.000 2.387 170 S HA -0.140 nan 4.470 nan 0.000 0.226 170 S C 0.828 175.395 174.600 -0.054 0.000 1.026 170 S CA 2.510 60.708 58.200 -0.003 0.000 0.972 170 S CB 0.182 63.374 63.200 -0.013 0.000 0.814 170 S HN -0.119 8.207 8.310 0.028 0.000 0.477 171 A N -0.885 121.863 122.820 -0.121 0.000 2.015 171 A HA -0.087 nan 4.320 nan 0.000 0.219 171 A C -0.037 177.243 177.584 -0.507 0.000 1.163 171 A CA 1.966 53.798 52.037 -0.342 0.000 0.646 171 A CB 0.643 19.383 19.000 -0.433 0.000 0.806 171 A HN -0.716 7.388 8.150 -0.077 0.000 0.448 172 Y N -5.247 115.087 120.300 0.057 0.000 2.584 172 Y HA 0.381 nan 4.550 nan 0.000 0.358 172 Y C -2.751 173.210 175.900 0.101 0.000 1.028 172 Y CA -3.862 54.305 58.100 0.112 0.000 1.148 172 Y CB -0.272 38.305 38.460 0.194 0.000 1.126 172 Y HN -0.612 7.685 8.280 0.051 0.013 0.658 173 P HA -0.160 nan 4.420 nan 0.000 0.261 173 P C 0.330 177.700 177.300 0.115 0.000 1.183 173 P CA 1.165 64.331 63.100 0.111 0.000 0.761 173 P CB -0.135 31.605 31.700 0.066 0.000 0.785 174 G N 4.475 113.334 108.800 0.098 0.000 2.187 174 G HA2 -0.401 nan 3.960 nan 0.000 0.261 174 G HA3 -0.401 nan 3.960 nan 0.000 0.261 174 G C 0.138 175.091 174.900 0.089 0.000 1.000 174 G CA 0.900 46.047 45.100 0.077 0.000 0.718 174 G HN 0.599 8.944 8.290 0.092 0.000 0.519 175 Q N -2.369 117.522 119.800 0.152 0.000 2.316 175 Q HA 0.053 nan 4.340 nan 0.000 0.235 175 Q C -0.095 176.034 176.000 0.214 0.000 0.863 175 Q CA -0.159 55.739 55.803 0.158 0.000 0.939 175 Q CB 1.558 30.444 28.738 0.246 0.000 1.108 175 Q HN -0.440 7.907 8.270 0.196 0.040 0.522 176 I N -0.008 120.692 120.570 0.216 0.000 2.441 176 I HA -0.030 nan 4.170 nan 0.000 0.287 176 I C 0.076 176.270 176.117 0.129 0.000 1.049 176 I CA -1.104 60.310 61.300 0.190 0.000 1.381 176 I CB -0.647 37.453 38.000 0.167 0.000 1.409 176 I HN -0.275 8.051 8.210 0.194 0.000 0.523 177 T N 1.531 116.157 114.554 0.120 0.000 2.919 177 T HA 0.485 nan 4.350 nan 0.000 0.282 177 T C 1.146 175.897 174.700 0.085 0.000 1.020 177 T CA -2.015 60.135 62.100 0.084 0.000 0.994 177 T CB 2.809 71.716 68.868 0.066 0.000 1.180 177 T HN -0.354 7.973 8.240 0.145 0.000 0.566 178 S N -0.520 115.217 115.700 0.061 0.000 2.442 178 S HA -0.255 nan 4.470 nan 0.000 0.236 178 S C 0.832 175.475 174.600 0.072 0.000 1.007 178 S CA 2.440 60.672 58.200 0.054 0.000 0.965 178 S CB -0.315 62.898 63.200 0.022 0.000 0.773 178 S HN 0.279 8.616 8.310 0.046 0.000 0.504 179 N N -0.334 118.419 118.700 0.088 0.000 2.322 179 N HA 0.118 nan 4.740 nan 0.000 0.216 179 N C -1.615 174.005 175.510 0.182 0.000 1.144 179 N CA -0.101 53.032 53.050 0.137 0.000 0.830 179 N CB 0.390 38.980 38.487 0.171 0.000 1.034 179 N HN -0.660 7.710 8.380 0.084 0.059 0.484 180 M N -0.802 118.892 119.600 0.157 0.000 2.446 180 M HA 0.432 nan 4.480 nan 0.000 0.294 180 M C -2.341 174.056 176.300 0.162 0.000 1.158 180 M CA -0.100 55.262 55.300 0.103 0.000 0.899 180 M CB 4.827 37.485 32.600 0.095 0.000 1.687 180 M HN -0.791 7.503 8.290 0.151 0.086 0.455 181 F N -3.807 116.192 119.950 0.082 0.000 2.629 181 F HA 0.600 nan 4.527 nan 0.000 0.316 181 F C -2.383 173.476 175.800 0.098 0.000 1.081 181 F CA -2.906 55.135 58.000 0.068 0.000 0.954 181 F CB 2.973 42.005 39.000 0.052 0.000 1.337 181 F HN 0.185 8.300 8.300 -0.310 0.000 0.474 182 c N 0.051 118.833 118.600 0.304 0.000 2.366 182 c HA 0.799 nan 4.570 nan 0.000 0.345 182 c C -1.368 172.940 174.090 0.362 0.000 1.209 182 c CA -0.849 55.629 56.329 0.248 0.000 2.050 182 c CB 1.663 44.259 42.510 0.143 0.000 2.359 182 c HN 0.841 9.264 8.230 0.322 0.000 0.527 183 A N 3.082 126.081 122.820 0.298 0.000 2.476 183 A HA 0.574 nan 4.320 nan 0.000 0.280 183 A C -2.513 175.113 177.584 0.069 0.000 1.081 183 A CA -0.068 52.017 52.037 0.080 0.000 0.753 183 A CB 2.372 21.273 19.000 -0.165 0.000 1.248 183 A HN 0.332 8.740 8.150 0.431 0.000 0.424 184 Y N 2.593 122.925 120.300 0.053 0.000 2.335 184 Y HA 0.044 nan 4.550 nan 0.000 0.339 184 Y C 0.923 176.839 175.900 0.027 0.000 0.987 184 Y CA -1.294 56.827 58.100 0.035 0.000 1.140 184 Y CB 1.302 39.781 38.460 0.031 0.000 1.173 184 Y HN 0.103 8.494 8.280 0.184 0.000 0.486 185 L N 5.012 126.310 121.223 0.126 0.000 2.201 185 L HA -0.309 nan 4.340 nan 0.000 0.212 185 L C 1.227 178.142 176.870 0.076 0.000 1.105 185 L CA 2.495 57.378 54.840 0.072 0.000 0.775 185 L CB -0.356 41.724 42.059 0.036 0.000 0.913 185 L HN 0.487 8.781 8.230 0.107 0.000 0.440 186 E N -2.557 117.706 120.200 0.104 0.000 2.516 186 E HA -0.149 nan 4.350 nan 0.000 0.199 186 E C 0.313 176.949 176.600 0.060 0.000 1.069 186 E CA -0.223 56.218 56.400 0.068 0.000 0.876 186 E CB -0.829 28.907 29.700 0.061 0.000 0.843 186 E HN 0.070 8.503 8.360 0.146 0.015 0.530 187 G N 0.587 109.441 108.800 0.089 0.000 3.277 187 G HA2 -0.466 nan 3.960 nan 0.000 0.684 187 G HA3 -0.466 nan 3.960 nan 0.000 0.684 187 G C -0.863 174.071 174.900 0.057 0.000 0.923 187 G CA 0.002 45.148 45.100 0.076 0.000 0.779 187 G HN -0.491 7.678 8.290 0.127 0.197 0.508 188 K N 1.133 121.561 120.400 0.046 0.000 7.314 188 K HA -0.582 nan 4.320 nan 0.000 0.694 188 K C -2.385 174.325 176.600 0.182 0.000 2.568 188 K CA 0.808 57.144 56.287 0.082 0.000 1.889 188 K CB 0.247 32.742 32.500 -0.009 0.000 2.060 188 K HN 0.286 8.591 8.250 0.091 0.000 0.284 189 D N -0.912 119.569 120.400 0.135 0.000 2.742 189 D HA 0.335 nan 4.640 nan 0.000 0.262 189 D C -1.301 175.063 176.300 0.108 0.000 1.240 189 D CA -0.505 53.580 54.000 0.142 0.000 0.752 189 D CB 3.925 44.790 40.800 0.109 0.000 1.290 189 D HN -0.133 8.294 8.370 0.095 0.000 0.420 190 S N -0.485 115.295 115.700 0.134 0.000 2.617 190 S HA 0.271 nan 4.470 nan 0.000 0.259 190 S C -1.156 173.474 174.600 0.050 0.000 1.301 190 S CA 0.236 58.496 58.200 0.100 0.000 0.984 190 S CB 1.143 64.428 63.200 0.142 0.000 0.954 190 S HN 0.133 8.557 8.310 0.190 0.000 0.572 191 c N -1.677 116.952 118.600 0.049 0.000 3.293 191 c HA 0.302 nan 4.570 nan 0.000 0.362 191 c C -1.530 172.609 174.090 0.082 0.000 1.539 191 c CA -0.809 55.545 56.329 0.041 0.000 1.201 191 c CB 3.151 45.664 42.510 0.005 0.000 1.770 191 c HN -0.447 7.946 8.230 0.067 -0.124 0.440 192 Q N 1.219 121.080 119.800 0.101 0.000 2.364 192 Q HA -0.124 nan 4.340 nan 0.000 0.267 192 Q C 0.635 176.783 176.000 0.246 0.000 0.999 192 Q CA 1.395 57.303 55.803 0.176 0.000 0.886 192 Q CB 0.852 29.701 28.738 0.185 0.000 1.243 192 Q HN 0.664 8.976 8.270 0.070 0.000 0.415 193 G N 5.780 114.758 108.800 0.297 0.000 2.258 193 G HA2 -0.410 nan 3.960 nan 0.000 0.233 193 G HA3 -0.410 nan 3.960 nan 0.000 0.233 193 G C 0.536 175.651 174.900 0.358 0.000 1.006 193 G CA 1.116 46.451 45.100 0.392 0.000 0.620 193 G HN 0.605 9.051 8.290 0.260 0.000 0.511 194 D N 1.958 122.503 120.400 0.241 0.000 2.346 194 D HA 0.068 nan 4.640 nan 0.000 0.206 194 D C 0.181 176.576 176.300 0.158 0.000 1.001 194 D CA 1.131 55.246 54.000 0.192 0.000 0.871 194 D CB 0.482 41.359 40.800 0.127 0.000 0.943 194 D HN -0.184 8.222 8.370 0.206 0.088 0.518 195 S N -0.041 115.757 115.700 0.163 0.000 2.953 195 S HA -0.360 nan 4.470 nan 0.000 0.348 195 S C 1.149 175.769 174.600 0.032 0.000 1.215 195 S CA 2.132 60.425 58.200 0.154 0.000 1.019 195 S CB -0.877 62.453 63.200 0.217 0.000 0.726 195 S HN -0.327 8.056 8.310 0.188 0.040 0.503 196 G N 5.688 114.506 108.800 0.030 0.000 2.199 196 G HA2 -0.420 nan 3.960 nan 0.000 0.254 196 G HA3 -0.420 nan 3.960 nan 0.000 0.254 196 G C -0.001 174.940 174.900 0.068 0.000 0.982 196 G CA 0.228 45.329 45.100 0.002 0.000 0.632 196 G HN 0.708 8.952 8.290 0.099 0.105 0.529 197 G N 1.356 110.218 108.800 0.105 0.000 2.616 197 G HA2 0.273 nan 3.960 nan 0.000 0.268 197 G HA3 0.273 nan 3.960 nan 0.000 0.268 197 G C -2.599 172.391 174.900 0.151 0.000 1.213 197 G CA -2.050 43.127 45.100 0.128 0.000 0.926 197 G HN -0.034 8.239 8.290 0.109 0.081 0.523 198 P HA 0.258 nan 4.420 nan 0.000 0.278 198 P C -1.841 175.554 177.300 0.158 0.000 1.238 198 P CA -0.522 62.688 63.100 0.184 0.000 0.794 198 P CB 0.870 32.748 31.700 0.297 0.000 0.955 199 V N 1.593 121.586 119.914 0.132 0.000 2.409 199 V HA 0.386 nan 4.120 nan 0.000 0.290 199 V C -1.333 174.796 176.094 0.059 0.000 1.017 199 V CA -0.723 61.625 62.300 0.079 0.000 0.841 199 V CB 1.707 33.563 31.823 0.054 0.000 1.003 199 V HN -0.173 8.100 8.190 0.138 0.000 0.426 200 V N 7.405 127.340 119.914 0.034 0.000 2.448 200 V HA 0.695 nan 4.120 nan 0.000 0.295 200 V C -1.439 174.644 176.094 -0.018 0.000 1.025 200 V CA -1.404 60.888 62.300 -0.014 0.000 0.859 200 V CB 2.487 34.288 31.823 -0.036 0.000 0.988 200 V HN 0.665 8.887 8.190 0.054 0.000 0.431 201 c N 7.365 125.937 118.600 -0.046 0.000 2.397 201 c HA 0.539 nan 4.570 nan 0.000 0.325 201 c C 0.249 174.307 174.090 -0.053 0.000 1.201 201 c CA -1.865 54.430 56.329 -0.057 0.000 1.377 201 c CB 1.984 44.432 42.510 -0.103 0.000 2.038 201 c HN 0.359 8.557 8.230 -0.053 0.000 0.457 202 S N 4.692 120.370 115.700 -0.037 0.000 3.682 202 S HA -0.435 nan 4.470 nan 0.000 0.354 202 S C 0.134 174.715 174.600 -0.032 0.000 1.034 202 S CA 0.927 59.108 58.200 -0.031 0.000 1.084 202 S CB -0.958 62.218 63.200 -0.039 0.000 0.903 202 S HN 1.131 9.425 8.310 -0.027 0.000 0.470 203 G N -4.777 104.004 108.800 -0.032 0.000 2.155 203 G HA2 -0.445 nan 3.960 nan 0.000 0.257 203 G HA3 -0.445 nan 3.960 nan 0.000 0.257 203 G C -0.841 174.014 174.900 -0.076 0.000 0.983 203 G CA 0.507 45.581 45.100 -0.044 0.000 0.676 203 G HN 0.423 8.675 8.290 -0.026 0.023 0.528 210 Q N 1.192 121.029 119.800 0.061 0.000 2.378 210 Q HA 0.257 nan 4.340 nan 0.000 0.216 210 Q C -0.613 175.590 176.000 0.338 0.000 0.892 210 Q CA -0.127 55.745 55.803 0.114 0.000 0.931 210 Q CB 2.386 31.106 28.738 -0.030 0.000 1.086 210 Q HN 0.545 8.842 8.270 0.045 0.000 0.528 211 G N -2.892 106.103 108.800 0.325 0.000 2.672 211 G HA2 0.584 nan 3.960 nan 0.000 0.292 211 G HA3 0.584 nan 3.960 nan 0.000 0.292 211 G C -3.148 171.885 174.900 0.221 0.000 1.375 211 G CA -0.557 44.764 45.100 0.369 0.000 0.890 211 G HN -0.464 7.950 8.290 0.207 0.000 0.476 212 I N 0.004 120.683 120.570 0.182 0.000 2.466 212 I HA 0.329 nan 4.170 nan 0.000 0.289 212 I C -0.566 175.651 176.117 0.166 0.000 1.026 212 I CA -1.350 60.044 61.300 0.157 0.000 1.078 212 I CB 3.877 41.936 38.000 0.097 0.000 1.249 212 I HN -0.339 8.031 8.210 0.135 -0.078 0.429 213 V N 7.800 127.826 119.914 0.188 0.000 2.452 213 V HA -0.239 nan 4.120 nan 0.000 0.286 213 V C -0.775 175.348 176.094 0.048 0.000 0.995 213 V CA 1.977 64.320 62.300 0.071 0.000 1.116 213 V CB -2.144 29.755 31.823 0.126 0.000 0.954 213 V HN 0.443 8.748 8.190 0.191 0.000 0.473 214 S N 8.862 124.477 115.700 -0.140 0.000 3.142 214 S HA 0.545 nan 4.470 nan 0.000 0.223 214 S C -1.079 173.518 174.600 -0.004 0.000 0.939 214 S CA 0.457 58.688 58.200 0.053 0.000 0.826 214 S CB 1.864 65.101 63.200 0.061 0.000 0.823 214 S HN 0.059 8.080 8.310 -0.482 0.000 0.612 215 W N -2.438 118.645 121.300 -0.361 0.000 2.937 215 W HA 0.296 nan 4.660 nan 0.000 0.360 215 W C -2.832 173.487 176.519 -0.333 0.000 1.215 215 W CA -0.858 56.290 57.345 -0.329 0.000 1.183 215 W CB 2.160 31.421 29.460 -0.332 0.000 1.458 215 W HN -0.006 7.827 8.180 -0.579 0.000 0.574 216 G N -1.266 107.519 108.800 -0.025 0.000 2.588 216 G HA2 0.308 nan 3.960 nan 0.000 0.281 216 G HA3 0.308 nan 3.960 nan 0.000 0.281 216 G C -2.032 172.987 174.900 0.199 0.000 1.223 216 G CA -0.097 44.912 45.100 -0.151 0.000 0.871 216 G HN 0.003 8.437 8.290 0.240 0.000 0.492 220 c N 2.467 121.097 118.600 0.050 0.000 3.236 220 c HA 0.203 nan 4.570 nan 0.000 0.208 220 c C -1.579 172.537 174.090 0.044 0.000 1.879 220 c CA -0.782 55.572 56.329 0.042 0.000 1.262 220 c CB -1.414 41.110 42.510 0.025 0.000 2.186 220 c HN 0.315 8.572 8.230 0.045 0.000 0.552 221 Q N -1.313 118.517 119.800 0.049 0.000 2.896 221 Q HA 0.050 nan 4.340 nan 0.000 0.241 221 Q C -2.459 173.561 176.000 0.034 0.000 0.999 221 Q CA -0.192 55.633 55.803 0.037 0.000 0.912 221 Q CB 2.915 31.675 28.738 0.038 0.000 2.012 221 Q HN -0.145 8.159 8.270 0.056 0.000 0.489 222 K N 1.978 122.391 120.400 0.023 0.000 2.412 222 K HA -0.281 nan 4.320 nan 0.000 0.281 222 K C -0.179 176.419 176.600 -0.004 0.000 1.027 222 K CA 1.587 57.885 56.287 0.018 0.000 0.989 222 K CB 0.157 32.665 32.500 0.013 0.000 0.935 222 K HN 0.013 8.275 8.250 0.019 0.000 0.475 223 N N 2.096 120.790 118.700 -0.009 0.000 2.909 223 N HA -0.429 nan 4.740 nan 0.000 0.242 223 N C -1.499 173.943 175.510 -0.113 0.000 0.975 223 N CA 2.121 55.140 53.050 -0.051 0.000 0.921 223 N CB -0.336 38.113 38.487 -0.063 0.000 1.112 223 N HN 0.796 9.077 8.380 0.013 0.107 0.581 224 K N -1.241 119.119 120.400 -0.067 0.000 2.606 224 K HA 0.443 nan 4.320 nan 0.000 0.196 224 K C -2.232 174.402 176.600 0.058 0.000 1.048 224 K CA -2.791 53.450 56.287 -0.077 0.000 1.017 224 K CB 0.299 32.796 32.500 -0.005 0.000 1.413 224 K HN -0.780 7.399 8.250 -0.014 0.063 0.568 225 P HA 0.139 nan 4.420 nan 0.000 0.274 225 P C -0.462 176.884 177.300 0.077 0.000 1.260 225 P CA -0.804 62.359 63.100 0.105 0.000 0.793 225 P CB 0.862 32.616 31.700 0.090 0.000 1.048 226 G N -2.224 106.606 108.800 0.049 0.000 2.467 226 G HA2 0.095 nan 3.960 nan 0.000 0.257 226 G HA3 0.095 nan 3.960 nan 0.000 0.257 226 G C -1.235 173.406 174.900 -0.432 0.000 1.227 226 G CA -0.556 44.400 45.100 -0.240 0.000 0.835 226 G HN -0.477 7.909 8.290 0.159 0.000 0.556 227 V N 2.061 121.399 119.914 -0.960 0.000 2.547 227 V HA 0.737 nan 4.120 nan 0.000 0.299 227 V C -0.971 174.440 176.094 -1.138 0.000 1.040 227 V CA -1.212 60.484 62.300 -1.006 0.000 0.913 227 V CB 1.368 32.172 31.823 -1.698 0.000 0.992 227 V HN 0.749 8.213 8.190 -1.038 0.103 0.449 228 Y N 3.344 123.253 120.300 -0.651 0.000 2.477 228 Y HA 0.395 nan 4.550 nan 0.000 0.347 228 Y C -0.426 175.161 175.900 -0.523 0.000 0.981 228 Y CA -2.154 55.554 58.100 -0.653 0.000 1.033 228 Y CB 4.040 41.825 38.460 -1.124 0.000 1.245 228 Y HN 0.732 8.675 8.280 -0.561 0.000 0.455 229 T N 5.017 119.511 114.554 -0.099 0.000 2.870 229 T HA -0.038 nan 4.350 nan 0.000 0.300 229 T C -0.417 174.375 174.700 0.153 0.000 0.989 229 T CA 0.988 63.113 62.100 0.041 0.000 1.139 229 T CB -0.033 68.857 68.868 0.037 0.000 0.920 229 T HN 0.460 8.674 8.240 -0.042 0.000 0.537 230 K N 7.510 128.093 120.400 0.305 0.000 2.184 230 K HA 0.160 nan 4.320 nan 0.000 0.259 230 K C 0.995 177.849 176.600 0.423 0.000 1.119 230 K CA -0.941 55.616 56.287 0.450 0.000 0.991 230 K CB -0.210 32.525 32.500 0.391 0.000 1.522 230 K HN 0.084 8.411 8.250 0.292 0.098 0.405 231 V N 4.289 124.438 119.914 0.393 0.000 2.392 231 V HA -0.446 nan 4.120 nan 0.000 0.249 231 V C 1.480 177.752 176.094 0.296 0.000 1.059 231 V CA 3.981 66.507 62.300 0.377 0.000 1.051 231 V CB -0.895 31.075 31.823 0.244 0.000 0.658 231 V HN 0.195 8.622 8.190 0.396 0.000 0.455 232 c N -1.943 116.765 118.600 0.180 0.000 2.401 232 c HA -0.288 nan 4.570 nan 0.000 0.286 232 c C 2.192 176.308 174.090 0.043 0.000 1.332 232 c CA 2.196 58.581 56.329 0.092 0.000 1.795 232 c CB -2.021 40.515 42.510 0.043 0.000 1.922 232 c HN 0.330 8.669 8.230 0.182 0.000 0.520 233 N N 1.564 120.247 118.700 -0.028 0.000 2.550 233 N HA -0.140 nan 4.740 nan 0.000 0.186 233 N C 0.638 175.901 175.510 -0.412 0.000 1.110 233 N CA 1.687 54.572 53.050 -0.275 0.000 0.912 233 N CB -0.314 37.871 38.487 -0.503 0.000 0.968 233 N HN -0.182 8.205 8.380 0.048 0.022 0.448 234 Y N -3.466 116.909 120.300 0.126 0.000 2.500 234 Y HA 0.088 nan 4.550 nan 0.000 0.246 234 Y C 0.664 176.700 175.900 0.228 0.000 1.146 234 Y CA 0.463 58.696 58.100 0.221 0.000 1.230 234 Y CB 0.986 39.609 38.460 0.272 0.000 1.214 234 Y HN 0.057 8.249 8.280 0.172 0.192 0.526 235 V N 1.608 121.660 119.914 0.229 0.000 2.324 235 V HA -0.622 nan 4.120 nan 0.000 0.250 235 V C 1.483 177.635 176.094 0.097 0.000 1.060 235 V CA 5.076 67.458 62.300 0.137 0.000 1.042 235 V CB -1.189 30.681 31.823 0.078 0.000 0.650 235 V HN -0.341 7.954 8.190 0.176 0.000 0.450 236 S N -1.151 114.614 115.700 0.108 0.000 2.356 236 S HA -0.324 nan 4.470 nan 0.000 0.223 236 S C 1.214 175.881 174.600 0.112 0.000 1.032 236 S CA 3.763 62.014 58.200 0.084 0.000 1.005 236 S CB -0.178 63.071 63.200 0.082 0.000 0.867 236 S HN 0.029 8.396 8.310 0.110 0.009 0.449 237 W N 1.553 122.897 121.300 0.073 0.000 2.363 237 W HA -0.235 nan 4.660 nan 0.000 0.296 237 W C 1.286 177.825 176.519 0.034 0.000 1.212 237 W CA 2.924 60.322 57.345 0.088 0.000 1.260 237 W CB 0.069 29.670 29.460 0.235 0.000 1.131 237 W HN -0.264 8.161 8.180 0.408 0.000 0.530 238 I N -0.434 120.068 120.570 -0.113 0.000 2.133 238 I HA -0.736 nan 4.170 nan 0.000 0.238 238 I C 1.744 177.607 176.117 -0.424 0.000 1.074 238 I CA 4.503 65.557 61.300 -0.410 0.000 1.342 238 I CB -0.209 37.715 38.000 -0.127 0.000 1.053 238 I HN 0.391 8.715 8.210 0.197 0.004 0.404 239 K N -1.090 119.171 120.400 -0.230 0.000 2.059 239 K HA -0.510 nan 4.320 nan 0.000 0.212 239 K C 2.484 178.938 176.600 -0.244 0.000 1.050 239 K CA 3.856 60.017 56.287 -0.210 0.000 0.927 239 K CB -0.435 32.001 32.500 -0.107 0.000 0.714 239 K HN -0.033 8.141 8.250 -0.126 0.000 0.447 240 Q N -1.648 118.022 119.800 -0.216 0.000 2.079 240 Q HA -0.271 nan 4.340 nan 0.000 0.200 240 Q C 2.285 178.116 176.000 -0.281 0.000 0.974 240 Q CA 3.365 59.054 55.803 -0.190 0.000 0.840 240 Q CB -0.008 28.667 28.738 -0.104 0.000 0.898 240 Q HN -0.105 8.062 8.270 -0.173 0.000 0.430 241 T N 1.502 115.770 114.554 -0.476 0.000 2.777 241 T HA -0.242 nan 4.350 nan 0.000 0.266 241 T C 2.672 177.032 174.700 -0.567 0.000 1.040 241 T CA 4.517 66.300 62.100 -0.529 0.000 1.141 241 T CB -0.516 67.831 68.868 -0.868 0.000 0.868 241 T HN -0.299 7.585 8.240 -0.594 0.000 0.444 242 I N -1.351 118.735 120.570 -0.807 0.000 2.394 242 I HA -0.315 nan 4.170 nan 0.000 0.251 242 I C 1.360 177.230 176.117 -0.411 0.000 1.136 242 I CA 3.306 63.969 61.300 -1.060 0.000 1.425 242 I CB -0.813 36.403 38.000 -1.307 0.000 1.079 242 I HN 0.045 7.791 8.210 -0.773 0.000 0.425 243 A N -0.127 122.530 122.820 -0.271 0.000 2.014 243 A HA -0.093 nan 4.320 nan 0.000 0.218 243 A C 0.799 178.347 177.584 -0.061 0.000 1.163 243 A CA 2.316 54.281 52.037 -0.119 0.000 0.652 243 A CB -0.008 18.930 19.000 -0.104 0.000 0.808 243 A HN -0.212 7.748 8.150 -0.316 0.000 0.449 244 S N -3.235 112.419 115.700 -0.076 0.000 2.562 244 S HA 0.210 nan 4.470 nan 0.000 0.246 244 S C -0.751 173.868 174.600 0.031 0.000 1.056 244 S CA -0.409 57.781 58.200 -0.017 0.000 1.042 244 S CB 0.634 63.818 63.200 -0.027 0.000 0.822 244 S HN -0.487 7.607 8.310 -0.141 0.131 0.465 245 N N 0.000 118.756 118.700 0.093 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 8.378 8.380 0.095 0.059 0.667