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 1c9t_1_D 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 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 4.947 124.876 119.914 0.024 0.000 2.470 17 V HA 0.465 4.585 4.120 0.000 0.000 0.276 17 V C 1.274 177.394 176.094 0.043 0.000 1.040 17 V CA 0.847 63.160 62.300 0.023 0.000 1.008 17 V CB 0.746 32.587 31.823 0.030 0.000 0.990 17 V HN 1.113 nan 8.190 nan 0.000 0.477 18 G N 3.748 112.567 108.800 0.031 0.000 2.326 18 G HA2 -0.036 3.925 3.960 0.000 0.000 0.286 18 G HA3 -0.036 3.925 3.960 0.000 0.000 0.286 18 G C 0.268 175.206 174.900 0.064 0.000 1.096 18 G CA 0.026 45.153 45.100 0.045 0.000 1.003 18 G HN 1.322 nan 8.290 nan 0.000 0.503 19 G N -0.743 108.082 108.800 0.042 0.000 3.175 19 G HA2 0.972 4.932 3.960 0.000 0.000 0.255 19 G HA3 0.972 4.932 3.960 0.000 0.000 0.255 19 G C -0.549 174.402 174.900 0.084 0.000 1.352 19 G CA -0.513 44.612 45.100 0.042 0.000 1.037 19 G HN 1.380 nan 8.290 nan 0.000 0.556 20 Y N -2.092 118.201 120.300 -0.012 0.000 2.536 20 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 20 Y C 0.035 175.915 175.900 -0.032 0.000 1.000 20 Y CA -1.315 56.775 58.100 -0.018 0.000 1.051 20 Y CB 0.903 39.354 38.460 -0.015 0.000 1.259 20 Y HN 0.437 nan 8.280 nan 0.000 0.468 21 T N 1.754 116.343 114.554 0.059 0.000 2.888 21 T HA 0.054 4.404 4.350 0.000 0.000 0.301 21 T C 0.799 175.496 174.700 -0.006 0.000 1.001 21 T CA -0.345 61.734 62.100 -0.035 0.000 1.147 21 T CB 0.521 69.406 68.868 0.027 0.000 0.931 21 T HN 0.951 nan 8.240 nan 0.000 0.541 22 c N 2.508 121.007 118.600 -0.168 0.000 2.440 22 c HA 0.328 4.898 4.570 0.000 0.000 0.278 22 c C 1.865 175.966 174.090 0.019 0.000 1.295 22 c CA 0.229 56.504 56.329 -0.089 0.000 1.738 22 c CB -1.742 40.643 42.510 -0.209 0.000 1.987 22 c HN 1.316 nan 8.230 nan 0.000 0.492 23 G N -0.321 108.472 108.800 -0.012 0.000 2.901 23 G HA2 0.273 4.233 3.960 0.000 0.000 0.654 23 G HA3 0.273 4.233 3.960 0.000 0.000 0.654 23 G C 0.577 175.480 174.900 0.006 0.000 1.550 23 G CA 0.189 45.297 45.100 0.014 0.000 0.978 23 G HN 1.778 nan 8.290 nan 0.000 0.566 24 A N 0.184 123.012 122.820 0.013 0.000 5.110 24 A HA -0.194 4.126 4.320 0.000 0.000 0.349 24 A C 1.062 178.646 177.584 -0.001 0.000 1.690 24 A CA 2.940 54.983 52.037 0.011 0.000 0.696 24 A CB -1.174 17.833 19.000 0.012 0.000 1.479 24 A HN 2.853 nan 8.150 nan 0.000 0.403 25 N N -2.117 116.576 118.700 -0.011 0.000 3.321 25 N HA 0.341 5.081 4.740 0.000 0.000 0.217 25 N C -0.195 175.292 175.510 -0.039 0.000 1.405 25 N CA 0.986 54.017 53.050 -0.032 0.000 0.799 25 N CB 0.567 39.043 38.487 -0.017 0.000 1.619 25 N HN 1.148 nan 8.380 nan 0.000 0.648 26 T N -2.017 112.499 114.554 -0.064 0.000 3.043 26 T HA 0.255 4.605 4.350 0.000 0.000 0.272 26 T C 0.177 174.804 174.700 -0.122 0.000 0.990 26 T CA 0.048 62.120 62.100 -0.047 0.000 0.897 26 T CB 0.099 68.966 68.868 -0.001 0.000 1.111 26 T HN 0.008 nan 8.240 nan 0.000 0.529 27 V N 1.963 121.725 119.914 -0.254 0.000 2.468 27 V HA 0.346 4.466 4.120 0.000 0.000 0.256 27 V C -2.131 173.616 176.094 -0.578 0.000 0.998 27 V CA -1.578 60.373 62.300 -0.581 0.000 1.114 27 V CB 0.737 32.238 31.823 -0.537 0.000 1.378 27 V HN 0.073 nan 8.190 nan 0.000 0.573 28 P HA -0.155 nan 4.420 nan 0.000 0.218 28 P C 1.335 178.567 177.300 -0.112 0.000 1.148 28 P CA 1.357 64.368 63.100 -0.150 0.000 0.822 28 P CB -0.061 31.628 31.700 -0.019 0.000 0.784 29 Y N -1.331 118.975 120.300 0.011 0.000 2.578 29 Y HA 0.238 4.788 4.550 0.000 0.000 0.297 29 Y C 1.005 176.916 175.900 0.019 0.000 1.176 29 Y CA -0.868 57.242 58.100 0.017 0.000 1.315 29 Y CB -1.522 36.948 38.460 0.016 0.000 1.031 29 Y HN -0.087 nan 8.280 nan 0.000 0.524 30 Q N 2.368 122.033 119.800 -0.225 0.000 2.327 30 Q HA 0.489 4.829 4.340 0.000 0.000 0.254 30 Q C -0.622 175.421 176.000 0.071 0.000 0.952 30 Q CA -0.378 55.377 55.803 -0.080 0.000 0.884 30 Q CB 1.489 30.064 28.738 -0.271 0.000 1.224 30 Q HN 0.346 nan 8.270 nan 0.000 0.422 31 V N 0.145 120.143 119.914 0.141 0.000 3.049 31 V HA 0.785 4.905 4.120 0.000 0.000 0.309 31 V C -1.074 175.130 176.094 0.183 0.000 1.148 31 V CA -0.640 61.742 62.300 0.137 0.000 0.990 31 V CB 2.023 33.869 31.823 0.039 0.000 1.039 31 V HN 0.741 nan 8.190 nan 0.000 0.430 32 S N 3.868 119.607 115.700 0.064 0.000 2.437 32 S HA 0.707 5.177 4.470 0.000 0.000 0.305 32 S C -0.601 173.840 174.600 -0.265 0.000 1.109 32 S CA -0.713 57.456 58.200 -0.051 0.000 1.099 32 S CB 0.598 63.650 63.200 -0.247 0.000 1.004 32 S HN 0.819 nan 8.310 nan 0.000 0.475 33 L N 5.623 126.553 121.223 -0.488 0.000 2.265 33 L HA 0.459 4.799 4.340 0.000 0.000 0.288 33 L C 0.730 177.245 176.870 -0.592 0.000 1.058 33 L CA -0.592 53.904 54.840 -0.573 0.000 0.809 33 L CB 0.817 42.354 42.059 -0.869 0.000 1.179 33 L HN 0.703 nan 8.230 nan 0.000 0.429 38 G N 0.913 109.629 108.800 -0.141 0.000 2.317 38 G HA2 -0.166 3.794 3.960 0.000 0.000 0.227 38 G HA3 -0.166 3.794 3.960 0.000 0.000 0.227 38 G C -0.182 174.794 174.900 0.127 0.000 1.042 38 G CA 0.771 45.880 45.100 0.015 0.000 0.623 38 G HN 1.961 nan 8.290 nan 0.000 0.509 39 Y N -1.696 118.631 120.300 0.045 0.000 2.638 39 Y HA 0.761 5.311 4.550 0.000 0.000 0.335 39 Y C -0.279 175.702 175.900 0.135 0.000 1.155 39 Y CA -1.285 56.850 58.100 0.059 0.000 1.046 39 Y CB 0.261 38.736 38.460 0.025 0.000 1.303 39 Y HN 0.440 nan 8.280 nan 0.000 0.460 40 H N 1.829 120.958 119.070 0.098 0.000 2.886 40 H HA 0.283 4.839 4.556 0.000 0.000 0.329 40 H C -0.160 175.259 175.328 0.153 0.000 1.044 40 H CA 0.574 56.610 56.048 -0.019 0.000 1.456 40 H CB 0.498 30.183 29.762 -0.129 0.000 1.464 40 H HN 0.681 nan 8.280 nan 0.000 0.573 41 F N 1.157 120.805 119.950 -0.504 0.000 2.925 41 F HA 0.440 4.967 4.527 0.000 0.000 0.355 41 F C -0.693 174.940 175.800 -0.277 0.000 1.073 41 F CA -0.601 57.262 58.000 -0.228 0.000 1.127 41 F CB 0.028 38.898 39.000 -0.216 0.000 1.123 41 F HN 0.471 nan 8.300 nan 0.000 0.551 42 c N 0.211 118.057 118.600 -1.256 0.000 3.259 42 c HA 0.781 5.351 4.570 0.000 0.000 0.344 42 c C 0.562 174.282 174.090 -0.617 0.000 1.401 42 c CA -0.472 55.408 56.329 -0.748 0.000 1.219 42 c CB 1.170 43.233 42.510 -0.746 0.000 1.521 42 c HN 0.684 nan 8.230 nan 0.000 0.455 43 G N -0.575 108.102 108.800 -0.205 0.000 3.075 43 G HA2 0.892 4.852 3.960 0.000 0.000 0.253 43 G HA3 0.892 4.852 3.960 0.000 0.000 0.253 43 G C -0.464 174.399 174.900 -0.061 0.000 1.353 43 G CA 0.001 45.097 45.100 -0.007 0.000 1.051 43 G HN 1.627 nan 8.290 nan 0.000 0.553 44 G N -1.820 106.995 108.800 0.024 0.000 2.466 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 44 G C -1.316 173.640 174.900 0.093 0.000 1.460 44 G CA -0.264 44.852 45.100 0.026 0.000 0.791 44 G HN 0.902 nan 8.290 nan 0.000 0.505 45 S N -0.652 115.111 115.700 0.106 0.000 2.503 45 S HA 0.592 5.062 4.470 0.000 0.000 0.301 45 S C -0.714 173.967 174.600 0.134 0.000 1.087 45 S CA -0.575 57.721 58.200 0.160 0.000 1.042 45 S CB 1.791 65.065 63.200 0.124 0.000 1.043 45 S HN 0.764 nan 8.310 nan 0.000 0.489 46 L N 3.816 125.137 121.223 0.162 0.000 2.283 46 L HA 0.434 4.774 4.340 0.000 0.000 0.287 46 L C 0.483 177.422 176.870 0.114 0.000 1.073 46 L CA 0.306 55.225 54.840 0.132 0.000 0.822 46 L CB -0.260 41.875 42.059 0.127 0.000 1.186 46 L HN 0.801 nan 8.230 nan 0.000 0.436 47 I N 4.268 124.905 120.570 0.110 0.000 2.716 47 I HA 0.025 4.195 4.170 0.000 0.000 0.259 47 I C 0.310 176.474 176.117 0.079 0.000 1.172 47 I CA 0.300 61.647 61.300 0.078 0.000 1.478 47 I CB -0.096 37.949 38.000 0.076 0.000 1.104 47 I HN 0.825 nan 8.210 nan 0.000 0.439 48 N N -1.478 117.291 118.700 0.115 0.000 3.452 48 N HA -0.074 4.666 4.740 0.000 0.000 0.231 48 N C 0.438 176.018 175.510 0.118 0.000 1.264 48 N CA 0.303 53.415 53.050 0.104 0.000 0.928 48 N CB 0.845 39.390 38.487 0.097 0.000 1.547 48 N HN -0.062 nan 8.380 nan 0.000 0.509 49 S N 0.936 116.687 115.700 0.086 0.000 2.565 49 S HA -0.408 4.062 4.470 0.000 0.000 0.310 49 S C 1.218 175.849 174.600 0.052 0.000 1.244 49 S CA 2.328 60.567 58.200 0.065 0.000 1.170 49 S CB -0.697 62.536 63.200 0.054 0.000 1.179 49 S HN 0.778 nan 8.310 nan 0.000 0.441 50 Q N -1.167 118.680 119.800 0.078 0.000 2.352 50 Q HA 0.257 4.597 4.340 0.000 0.000 0.212 50 Q C -0.678 175.227 176.000 -0.157 0.000 0.888 50 Q CA -0.221 55.561 55.803 -0.035 0.000 0.934 50 Q CB 0.484 29.190 28.738 -0.054 0.000 1.093 50 Q HN 0.695 nan 8.270 nan 0.000 0.523 51 W N -0.186 121.110 121.300 -0.007 0.000 2.689 51 W HA 0.541 5.201 4.660 0.000 0.000 0.340 51 W C -0.924 175.595 176.519 -0.000 0.000 1.060 51 W CA -0.613 56.726 57.345 -0.011 0.000 1.218 51 W CB 1.453 30.896 29.460 -0.028 0.000 1.410 51 W HN -0.389 nan 8.180 nan 0.000 0.528 52 V N 3.499 123.550 119.914 0.229 0.000 2.577 52 V HA 0.394 4.514 4.120 0.000 0.000 0.303 52 V C -0.755 175.441 176.094 0.169 0.000 1.042 52 V CA -1.153 61.235 62.300 0.147 0.000 0.872 52 V CB 1.421 33.281 31.823 0.061 0.000 0.998 52 V HN 0.344 nan 8.190 nan 0.000 0.423 53 V N 4.309 124.306 119.914 0.139 0.000 2.539 53 V HA 0.885 5.005 4.120 0.000 0.000 0.292 53 V C 0.098 176.241 176.094 0.081 0.000 1.045 53 V CA 0.640 63.018 62.300 0.130 0.000 0.945 53 V CB 1.881 33.773 31.823 0.115 0.000 0.993 53 V HN 1.069 nan 8.190 nan 0.000 0.464 54 S N 3.802 119.538 115.700 0.061 0.000 2.727 54 S HA 0.764 5.234 4.470 0.000 0.000 0.278 54 S C -0.618 173.947 174.600 -0.059 0.000 1.186 54 S CA -0.085 58.111 58.200 -0.008 0.000 0.836 54 S CB 1.411 64.585 63.200 -0.043 0.000 1.186 54 S HN 1.593 nan 8.310 nan 0.000 0.499 55 A N 1.075 123.807 122.820 -0.147 0.000 2.450 55 A HA 0.623 4.943 4.320 0.000 0.000 0.255 55 A C 1.361 178.767 177.584 -0.297 0.000 1.096 55 A CA 0.409 52.294 52.037 -0.253 0.000 0.778 55 A CB -0.139 18.589 19.000 -0.454 0.000 1.031 55 A HN 1.434 nan 8.150 nan 0.000 0.494 56 A N 1.780 124.401 122.820 -0.331 0.000 1.978 56 A HA -0.171 4.149 4.320 0.000 0.000 0.220 56 A C 1.750 179.073 177.584 -0.435 0.000 1.170 56 A CA 1.737 53.514 52.037 -0.435 0.000 0.636 56 A CB -0.903 17.617 19.000 -0.798 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.448 57 H N -2.541 116.299 119.070 -0.383 0.000 2.556 57 H HA 0.040 4.596 4.556 0.000 0.000 0.268 57 H C 1.138 176.499 175.328 0.055 0.000 0.996 57 H CA 1.060 57.036 56.048 -0.119 0.000 1.157 57 H CB -0.544 29.214 29.762 -0.006 0.000 1.355 57 H HN 0.389 nan 8.280 nan 0.000 0.597 58 c N 1.082 119.556 118.600 -0.210 0.000 2.697 58 c HA 0.096 4.666 4.570 0.000 0.000 0.267 58 c C 0.764 174.966 174.090 0.186 0.000 1.278 58 c CA -0.655 55.684 56.329 0.017 0.000 1.708 58 c CB -2.151 40.262 42.510 -0.161 0.000 1.860 58 c HN 0.567 nan 8.230 nan 0.000 0.589 59 Y N 2.931 123.243 120.300 0.021 0.000 2.610 59 Y HA 0.290 4.840 4.550 0.000 0.000 0.332 59 Y C 0.373 176.289 175.900 0.027 0.000 1.201 59 Y CA 0.987 59.108 58.100 0.035 0.000 1.465 59 Y CB 0.119 38.585 38.460 0.010 0.000 1.283 59 Y HN 0.221 nan 8.280 nan 0.000 0.563 60 K N 3.031 122.922 120.400 -0.848 0.000 2.551 60 K HA 0.288 4.608 4.320 0.000 0.000 0.269 60 K C -1.216 174.899 176.600 -0.807 0.000 0.949 60 K CA -0.911 54.984 56.287 -0.654 0.000 0.849 60 K CB 1.869 34.038 32.500 -0.552 0.000 1.411 60 K HN 0.679 nan 8.250 nan 0.000 0.432 61 S N 0.169 115.602 115.700 -0.445 0.000 2.510 61 S HA 0.371 4.841 4.470 0.000 0.000 0.279 61 S C 0.666 175.132 174.600 -0.223 0.000 1.284 61 S CA 0.033 58.076 58.200 -0.262 0.000 1.059 61 S CB 0.606 63.748 63.200 -0.096 0.000 0.901 61 S HN 0.907 nan 8.310 nan 0.000 0.491 62 G N 3.329 112.026 108.800 -0.172 0.000 2.387 62 G HA2 -0.206 3.754 3.960 0.000 0.000 0.270 62 G HA3 -0.206 3.754 3.960 0.000 0.000 0.270 62 G C -0.218 174.605 174.900 -0.128 0.000 0.957 62 G CA -0.251 44.776 45.100 -0.122 0.000 1.352 62 G HN 0.839 nan 8.290 nan 0.000 0.457 63 I N 0.583 121.083 120.570 -0.117 0.000 2.499 63 I HA 0.330 4.500 4.170 0.000 0.000 0.296 63 I C 0.693 176.785 176.117 -0.041 0.000 0.992 63 I CA -0.368 60.900 61.300 -0.053 0.000 1.297 63 I CB 1.402 39.391 38.000 -0.019 0.000 1.410 63 I HN 0.349 nan 8.210 nan 0.000 0.507 64 Q N 4.524 124.310 119.800 -0.023 0.000 2.333 64 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 64 Q C -1.214 174.741 176.000 -0.075 0.000 1.007 64 Q CA -0.730 55.056 55.803 -0.027 0.000 0.810 64 Q CB 2.895 31.644 28.738 0.018 0.000 1.264 64 Q HN 0.400 nan 8.270 nan 0.000 0.452 65 V N 3.255 123.117 119.914 -0.087 0.000 2.432 65 V HA 0.328 4.448 4.120 0.000 0.000 0.275 65 V C 0.067 176.048 176.094 -0.189 0.000 1.043 65 V CA -0.403 61.819 62.300 -0.129 0.000 0.925 65 V CB 0.942 32.711 31.823 -0.091 0.000 0.985 65 V HN 0.621 nan 8.190 nan 0.000 0.466 66 R N 4.610 124.938 120.500 -0.287 0.000 2.265 66 R HA 0.636 4.976 4.340 0.000 0.000 0.328 66 R C -1.168 174.996 176.300 -0.227 0.000 0.969 66 R CA -0.566 55.266 56.100 -0.446 0.000 0.832 66 R CB 1.221 31.099 30.300 -0.704 0.000 1.139 66 R HN 0.502 nan 8.270 nan 0.000 0.457 70 E N 0.195 120.472 120.200 0.127 0.000 2.343 70 E HA 0.347 4.697 4.350 0.000 0.000 0.269 70 E C 0.238 177.030 176.600 0.320 0.000 1.047 70 E CA -0.193 56.310 56.400 0.173 0.000 0.874 70 E CB 2.656 32.406 29.700 0.083 0.000 1.033 70 E HN 0.327 nan 8.360 nan 0.000 0.409 71 D N 0.990 121.538 120.400 0.247 0.000 3.234 71 D HA -0.047 4.593 4.640 0.000 0.000 0.281 71 D C -0.145 176.350 176.300 0.325 0.000 1.405 71 D CA -0.086 54.052 54.000 0.229 0.000 1.115 71 D CB 0.478 41.346 40.800 0.114 0.000 1.198 71 D HN 0.254 nan 8.370 nan 0.000 0.388 72 N N 0.631 119.436 118.700 0.176 0.000 2.408 72 N HA 0.171 4.911 4.740 0.000 0.000 0.280 72 N C -0.276 175.209 175.510 -0.041 0.000 1.002 72 N CA -0.376 52.744 53.050 0.118 0.000 0.907 72 N CB 1.452 39.982 38.487 0.071 0.000 1.161 72 N HN 0.211 nan 8.380 nan 0.000 0.488 73 I N 1.242 121.669 120.570 -0.239 0.000 3.731 73 I HA 0.349 4.519 4.170 0.000 0.000 0.316 73 I C 0.026 176.023 176.117 -0.199 0.000 1.395 73 I CA 0.004 61.047 61.300 -0.428 0.000 1.294 73 I CB -0.670 36.764 38.000 -0.942 0.000 1.238 73 I HN 0.476 nan 8.210 nan 0.000 0.437 74 N N -0.913 117.740 118.700 -0.078 0.000 2.065 74 N HA 0.226 4.966 4.740 0.000 0.000 0.266 74 N C -0.325 175.196 175.510 0.019 0.000 1.109 74 N CA -0.133 52.906 53.050 -0.017 0.000 0.763 74 N CB 1.049 39.528 38.487 -0.013 0.000 1.660 74 N HN 0.123 nan 8.380 nan 0.000 0.603 75 V N 1.770 121.696 119.914 0.021 0.000 2.630 75 V HA 0.355 4.475 4.120 0.000 0.000 0.305 75 V C 0.276 176.399 176.094 0.049 0.000 1.046 75 V CA -0.859 61.461 62.300 0.034 0.000 0.934 75 V CB 2.286 34.127 31.823 0.030 0.000 1.003 75 V HN -0.140 nan 8.190 nan 0.000 0.451 76 V N 3.796 123.741 119.914 0.053 0.000 2.266 76 V HA 0.073 4.193 4.120 0.000 0.000 0.240 76 V C 0.782 176.907 176.094 0.053 0.000 1.225 76 V CA 0.080 62.420 62.300 0.066 0.000 1.237 76 V CB -0.661 31.194 31.823 0.052 0.000 1.343 76 V HN 0.795 nan 8.190 nan 0.000 0.496 77 E N 3.901 124.134 120.200 0.056 0.000 2.148 77 E HA 0.263 4.613 4.350 0.000 0.000 0.308 77 E C 1.434 178.063 176.600 0.048 0.000 1.278 77 E CA 0.670 57.100 56.400 0.050 0.000 1.368 77 E CB 0.236 29.970 29.700 0.057 0.000 1.229 77 E HN 0.820 nan 8.360 nan 0.000 0.494 78 G N 3.365 112.191 108.800 0.044 0.000 5.059 78 G HA2 -0.346 3.614 3.960 0.000 0.000 0.336 78 G HA3 -0.346 3.614 3.960 0.000 0.000 0.336 78 G C 0.487 175.416 174.900 0.047 0.000 1.364 78 G CA 0.031 45.155 45.100 0.040 0.000 1.020 78 G HN 0.489 nan 8.290 nan 0.000 0.807 79 N N 2.901 121.629 118.700 0.048 0.000 2.416 79 N HA 0.438 5.178 4.740 0.000 0.000 0.265 79 N C -0.606 174.944 175.510 0.068 0.000 1.195 79 N CA 0.556 53.637 53.050 0.051 0.000 0.943 79 N CB 1.482 39.994 38.487 0.042 0.000 1.115 79 N HN 0.537 nan 8.380 nan 0.000 0.481 80 E N 1.728 121.984 120.200 0.093 0.000 2.283 80 E HA 0.230 4.580 4.350 0.000 0.000 0.258 80 E C -1.384 175.337 176.600 0.200 0.000 0.893 80 E CA -0.395 56.106 56.400 0.169 0.000 0.798 80 E CB 1.034 30.869 29.700 0.225 0.000 1.242 80 E HN 0.326 nan 8.360 nan 0.000 0.414 81 Q N 3.443 123.338 119.800 0.157 0.000 2.414 81 Q HA 0.357 4.697 4.340 0.000 0.000 0.256 81 Q C -1.163 174.911 176.000 0.123 0.000 0.974 81 Q CA -0.567 55.330 55.803 0.156 0.000 0.723 81 Q CB 1.149 29.921 28.738 0.057 0.000 1.281 81 Q HN 0.379 nan 8.270 nan 0.000 0.470 82 F N 3.263 123.196 119.950 -0.027 0.000 2.334 82 F HA 0.481 5.008 4.527 0.000 0.000 0.367 82 F C 0.101 175.879 175.800 -0.037 0.000 1.115 82 F CA -0.678 57.300 58.000 -0.036 0.000 1.116 82 F CB 0.551 39.528 39.000 -0.038 0.000 1.230 82 F HN 0.302 nan 8.300 nan 0.000 0.484 83 I N 2.345 122.962 120.570 0.079 0.000 2.465 83 I HA 0.328 4.498 4.170 0.000 0.000 0.291 83 I C -0.126 175.990 176.117 -0.001 0.000 1.014 83 I CA -0.714 60.603 61.300 0.029 0.000 1.093 83 I CB 1.951 39.947 38.000 -0.007 0.000 1.267 83 I HN 0.390 nan 8.210 nan 0.000 0.431 84 S N 3.872 119.567 115.700 -0.008 0.000 2.585 84 S HA 0.507 4.977 4.470 0.000 0.000 0.273 84 S C 0.171 174.735 174.600 -0.060 0.000 1.339 84 S CA -0.793 57.390 58.200 -0.028 0.000 1.028 84 S CB 1.288 64.473 63.200 -0.026 0.000 0.906 84 S HN 0.709 nan 8.310 nan 0.000 0.528 85 A N 1.516 124.295 122.820 -0.069 0.000 2.276 85 A HA 0.530 4.850 4.320 0.000 0.000 0.300 85 A C 1.152 178.678 177.584 -0.096 0.000 1.235 85 A CA -0.613 51.366 52.037 -0.097 0.000 0.867 85 A CB 0.688 19.635 19.000 -0.088 0.000 1.137 85 A HN 0.743 nan 8.150 nan 0.000 0.527 86 S N 1.772 117.393 115.700 -0.133 0.000 2.325 86 S HA 0.006 4.476 4.470 0.000 0.000 0.213 86 S C 0.719 175.266 174.600 -0.088 0.000 1.031 86 S CA 1.317 59.450 58.200 -0.112 0.000 0.984 86 S CB -0.246 62.868 63.200 -0.143 0.000 0.939 86 S HN 0.661 nan 8.310 nan 0.000 0.438 87 K N 1.464 121.785 120.400 -0.133 0.000 2.244 87 K HA 0.503 4.823 4.320 0.000 0.000 0.260 87 K C -1.249 175.343 176.600 -0.013 0.000 0.951 87 K CA -0.058 56.201 56.287 -0.046 0.000 0.826 87 K CB 1.918 34.404 32.500 -0.024 0.000 1.108 87 K HN 0.003 nan 8.250 nan 0.000 0.433 88 S N 3.045 118.807 115.700 0.103 0.000 2.528 88 S HA 0.424 4.894 4.470 0.000 0.000 0.303 88 S C -0.248 174.518 174.600 0.277 0.000 1.123 88 S CA -0.692 57.623 58.200 0.191 0.000 1.138 88 S CB -0.242 63.087 63.200 0.215 0.000 0.984 88 S HN 0.409 nan 8.310 nan 0.000 0.474 89 I N 3.352 124.088 120.570 0.278 0.000 2.291 89 I HA 0.264 4.434 4.170 0.000 0.000 0.290 89 I C -0.021 176.304 176.117 0.347 0.000 1.050 89 I CA -0.522 60.955 61.300 0.295 0.000 1.245 89 I CB 0.918 39.110 38.000 0.321 0.000 1.405 89 I HN 0.215 nan 8.210 nan 0.000 0.478 90 V N 5.702 125.750 119.914 0.223 0.000 2.834 90 V HA 0.081 4.201 4.120 0.000 0.000 0.301 90 V C 0.604 176.805 176.094 0.177 0.000 1.066 90 V CA -0.563 61.830 62.300 0.156 0.000 1.052 90 V CB 1.160 32.968 31.823 -0.024 0.000 1.021 90 V HN 0.592 nan 8.190 nan 0.000 0.480 91 H N 7.246 126.258 119.070 -0.096 0.000 2.929 91 H HA 0.095 4.651 4.556 0.000 0.000 0.317 91 H C -1.533 173.703 175.328 -0.154 0.000 1.031 91 H CA -1.496 54.304 56.048 -0.414 0.000 1.466 91 H CB 1.611 30.957 29.762 -0.693 0.000 1.482 91 H HN 0.407 nan 8.280 nan 0.000 0.561 92 P HA -0.073 nan 4.420 nan 0.000 0.234 92 P C 0.119 177.412 177.300 -0.012 0.000 1.162 92 P CA 0.690 63.700 63.100 -0.151 0.000 0.759 92 P CB 0.419 31.996 31.700 -0.205 0.000 0.813 93 S N -2.572 113.261 115.700 0.222 0.000 2.893 93 S HA 0.077 4.547 4.470 0.000 0.000 0.258 93 S C 0.095 174.784 174.600 0.149 0.000 1.034 93 S CA -0.581 57.729 58.200 0.184 0.000 1.167 93 S CB -0.482 62.848 63.200 0.216 0.000 1.137 93 S HN 0.228 nan 8.310 nan 0.000 0.650 94 Y N 3.735 124.082 120.300 0.079 0.000 2.721 94 Y HA 0.164 4.714 4.550 0.000 0.000 0.329 94 Y C 0.194 176.082 175.900 -0.019 0.000 1.211 94 Y CA 0.243 58.333 58.100 -0.017 0.000 1.512 94 Y CB 0.305 38.752 38.460 -0.021 0.000 1.249 94 Y HN 0.095 nan 8.280 nan 0.000 0.549 95 N N 4.383 122.737 118.700 -0.576 0.000 2.469 95 N HA 0.021 4.761 4.740 0.000 0.000 0.253 95 N C 0.470 175.442 175.510 -0.897 0.000 0.970 95 N CA 0.284 52.968 53.050 -0.611 0.000 0.940 95 N CB 1.365 39.684 38.487 -0.280 0.000 1.128 95 N HN 0.919 nan 8.380 nan 0.000 0.503 96 S N 3.374 118.488 115.700 -0.976 0.000 2.465 96 S HA -0.138 4.332 4.470 0.000 0.000 0.241 96 S C 1.088 175.529 174.600 -0.265 0.000 1.000 96 S CA 0.906 58.775 58.200 -0.551 0.000 0.964 96 S CB -0.016 63.038 63.200 -0.242 0.000 0.763 96 S HN 0.545 nan 8.310 nan 0.000 0.512 97 N N 1.881 120.419 118.700 -0.270 0.000 2.240 97 N HA 0.011 4.751 4.740 0.000 0.000 0.187 97 N C 2.058 177.418 175.510 -0.250 0.000 1.042 97 N CA 2.009 54.933 53.050 -0.210 0.000 0.861 97 N CB -1.119 37.267 38.487 -0.169 0.000 1.026 97 N HN 0.698 nan 8.380 nan 0.000 0.441 98 T N -0.706 113.705 114.554 -0.239 0.000 3.035 98 T HA 0.090 4.440 4.350 0.000 0.000 0.268 98 T C 0.816 175.342 174.700 -0.290 0.000 1.109 98 T CA 0.195 62.143 62.100 -0.253 0.000 1.119 98 T CB -0.435 68.338 68.868 -0.157 0.000 0.900 98 T HN 0.255 nan 8.240 nan 0.000 0.503 99 L N 0.247 121.347 121.223 -0.205 0.000 3.717 99 L HA -0.152 4.188 4.340 0.000 0.000 0.411 99 L C -0.039 176.879 176.870 0.080 0.000 1.233 99 L CA 0.009 54.832 54.840 -0.027 0.000 0.917 99 L CB -2.381 39.528 42.059 -0.250 0.000 1.902 99 L HN 0.407 nan 8.230 nan 0.000 0.894 100 N N 1.763 120.485 118.700 0.036 0.000 2.479 100 N HA 0.295 5.035 4.740 0.000 0.000 0.285 100 N C 0.637 176.206 175.510 0.099 0.000 1.075 100 N CA 0.075 53.168 53.050 0.073 0.000 0.967 100 N CB 0.569 39.070 38.487 0.022 0.000 1.137 100 N HN 0.247 nan 8.380 nan 0.000 0.472 101 N N 1.287 120.032 118.700 0.075 0.000 2.783 101 N HA -0.219 4.521 4.740 0.000 0.000 0.247 101 N C -1.326 174.101 175.510 -0.138 0.000 1.089 101 N CA 0.427 53.402 53.050 -0.125 0.000 0.690 101 N CB -1.159 37.188 38.487 -0.233 0.000 0.991 101 N HN 0.696 nan 8.380 nan 0.000 0.552 102 D N 1.324 121.696 120.400 -0.047 0.000 2.498 102 D HA 0.427 5.067 4.640 0.000 0.000 0.229 102 D C -0.087 176.061 176.300 -0.254 0.000 1.188 102 D CA 0.133 54.084 54.000 -0.083 0.000 1.028 102 D CB -0.075 40.786 40.800 0.103 0.000 1.087 102 D HN 0.445 nan 8.370 nan 0.000 0.510 103 I N 2.929 123.288 120.570 -0.352 0.000 2.692 103 I HA 0.385 4.555 4.170 0.000 0.000 0.293 103 I C -1.736 174.328 176.117 -0.088 0.000 1.200 103 I CA -0.817 60.313 61.300 -0.283 0.000 1.036 103 I CB 1.533 39.218 38.000 -0.525 0.000 1.258 103 I HN 0.235 nan 8.210 nan 0.000 0.421 104 M N 7.895 127.539 119.600 0.072 0.000 2.484 104 M HA 0.567 5.047 4.480 0.000 0.000 0.289 104 M C -2.279 174.195 176.300 0.291 0.000 1.206 104 M CA -0.641 54.788 55.300 0.216 0.000 0.892 104 M CB 2.334 35.000 32.600 0.110 0.000 1.712 104 M HN 0.503 nan 8.290 nan 0.000 0.462 105 L N 4.827 126.277 121.223 0.379 0.000 2.346 105 L HA 0.632 4.972 4.340 0.000 0.000 0.276 105 L C -1.151 175.940 176.870 0.368 0.000 1.006 105 L CA -0.741 54.319 54.840 0.367 0.000 0.817 105 L CB 2.186 44.417 42.059 0.286 0.000 1.272 105 L HN 0.696 nan 8.230 nan 0.000 0.421 106 I N 3.220 123.958 120.570 0.280 0.000 2.406 106 I HA 0.334 4.504 4.170 0.000 0.000 0.290 106 I C -0.317 175.651 176.117 -0.248 0.000 0.999 106 I CA -0.547 60.779 61.300 0.043 0.000 1.124 106 I CB 2.055 40.062 38.000 0.011 0.000 1.289 106 I HN 0.483 nan 8.210 nan 0.000 0.441 107 K N 7.385 127.418 120.400 -0.612 0.000 2.265 107 K HA 0.547 4.867 4.320 0.000 0.000 0.267 107 K C -1.041 175.255 176.600 -0.506 0.000 0.994 107 K CA -0.598 55.056 56.287 -1.054 0.000 0.860 107 K CB 1.031 32.655 32.500 -1.459 0.000 1.099 107 K HN 0.560 nan 8.250 nan 0.000 0.448 108 L N 5.117 126.104 121.223 -0.394 0.000 2.380 108 L HA 0.109 4.449 4.340 0.000 0.000 0.273 108 L C 1.673 178.430 176.870 -0.189 0.000 1.138 108 L CA -0.128 54.582 54.840 -0.217 0.000 0.832 108 L CB 0.842 42.813 42.059 -0.146 0.000 1.124 108 L HN 0.810 nan 8.230 nan 0.000 0.454 109 K N 1.692 122.014 120.400 -0.130 0.000 2.089 109 K HA -0.137 4.183 4.320 0.000 0.000 0.210 109 K C 0.287 176.839 176.600 -0.081 0.000 1.048 109 K CA 1.323 57.553 56.287 -0.096 0.000 0.926 109 K CB 0.195 32.658 32.500 -0.062 0.000 0.714 109 K HN 0.657 nan 8.250 nan 0.000 0.448 110 S N -0.565 115.094 115.700 -0.067 0.000 2.536 110 S HA 0.587 5.057 4.470 0.000 0.000 0.298 110 S C -1.115 173.456 174.600 -0.048 0.000 1.083 110 S CA -0.785 57.387 58.200 -0.046 0.000 0.995 110 S CB 1.932 65.117 63.200 -0.025 0.000 1.058 110 S HN 0.400 nan 8.310 nan 0.000 0.488 111 A N 1.723 124.523 122.820 -0.033 0.000 2.450 111 A HA 0.637 4.957 4.320 0.000 0.000 0.255 111 A C 0.583 178.164 177.584 -0.006 0.000 1.096 111 A CA -0.347 51.678 52.037 -0.021 0.000 0.778 111 A CB -0.275 18.724 19.000 -0.001 0.000 1.031 111 A HN 1.076 nan 8.150 nan 0.000 0.494 112 A N 2.591 125.410 122.820 -0.000 0.000 2.445 112 A HA 0.488 4.808 4.320 0.000 0.000 0.242 112 A C 0.904 178.500 177.584 0.021 0.000 1.075 112 A CA 0.269 52.313 52.037 0.011 0.000 0.777 112 A CB -0.141 18.869 19.000 0.016 0.000 1.013 112 A HN 1.802 nan 8.150 nan 0.000 0.493 113 S N 2.854 118.567 115.700 0.023 0.000 2.494 113 S HA 0.424 4.894 4.470 0.000 0.000 0.312 113 S C -0.042 174.575 174.600 0.029 0.000 1.121 113 S CA -0.534 57.680 58.200 0.025 0.000 1.068 113 S CB -0.582 62.632 63.200 0.024 0.000 1.141 113 S HN 0.488 nan 8.310 nan 0.000 0.527 114 L N 3.918 125.160 121.223 0.032 0.000 2.452 114 L HA 0.410 4.750 4.340 0.000 0.000 0.267 114 L C 0.655 177.544 176.870 0.032 0.000 1.188 114 L CA -0.180 54.682 54.840 0.037 0.000 0.821 114 L CB -0.017 42.066 42.059 0.040 0.000 1.102 114 L HN 0.953 nan 8.230 nan 0.000 0.470 115 N N -1.177 117.543 118.700 0.034 0.000 3.321 115 N HA -0.081 4.659 4.740 0.000 0.000 0.318 115 N C 0.056 175.585 175.510 0.031 0.000 1.340 115 N CA -0.016 53.051 53.050 0.029 0.000 0.824 115 N CB -0.062 38.440 38.487 0.025 0.000 1.780 115 N HN 0.320 nan 8.380 nan 0.000 0.393 116 S N -1.075 114.641 115.700 0.026 0.000 2.447 116 S HA 0.016 4.486 4.470 0.000 0.000 0.233 116 S C 1.315 175.929 174.600 0.023 0.000 1.006 116 S CA 0.530 58.745 58.200 0.025 0.000 0.957 116 S CB -0.179 63.034 63.200 0.021 0.000 0.773 116 S HN 0.485 nan 8.310 nan 0.000 0.507 117 R N 1.270 121.784 120.500 0.023 0.000 2.033 117 R HA 0.297 4.637 4.340 0.000 0.000 0.219 117 R C 0.512 176.823 176.300 0.019 0.000 1.223 117 R CA 0.544 56.655 56.100 0.019 0.000 0.971 117 R CB -1.087 29.226 30.300 0.022 0.000 0.855 117 R HN 0.350 nan 8.270 nan 0.000 0.452 118 V N 1.801 121.731 119.914 0.027 0.000 2.406 118 V HA 0.590 4.710 4.120 0.000 0.000 0.272 118 V C 0.037 176.161 176.094 0.051 0.000 1.043 118 V CA -0.695 61.626 62.300 0.035 0.000 0.915 118 V CB 0.957 32.802 31.823 0.036 0.000 0.988 118 V HN 0.417 nan 8.190 nan 0.000 0.466 119 A N 3.813 126.677 122.820 0.073 0.000 2.498 119 A HA 0.858 5.178 4.320 0.000 0.000 0.298 119 A C -0.031 177.638 177.584 0.141 0.000 1.075 119 A CA -0.487 51.606 52.037 0.094 0.000 0.714 119 A CB 1.871 20.927 19.000 0.093 0.000 1.299 119 A HN 0.932 nan 8.150 nan 0.000 0.407 120 S N 0.517 116.284 115.700 0.112 0.000 2.617 120 S HA 0.626 5.096 4.470 0.000 0.000 0.269 120 S C -0.062 174.589 174.600 0.085 0.000 1.292 120 S CA -0.321 57.944 58.200 0.109 0.000 1.010 120 S CB 0.872 64.115 63.200 0.071 0.000 0.944 120 S HN 1.297 nan 8.310 nan 0.000 0.536 121 I N 1.053 121.625 120.570 0.003 0.000 2.498 121 I HA 0.484 4.654 4.170 0.000 0.000 0.301 121 I C -0.161 175.888 176.117 -0.114 0.000 0.984 121 I CA -0.325 60.863 61.300 -0.187 0.000 1.204 121 I CB 1.760 39.422 38.000 -0.563 0.000 1.362 121 I HN 0.769 nan 8.210 nan 0.000 0.471 122 S N 6.588 122.221 115.700 -0.110 0.000 2.565 122 S HA 0.491 4.961 4.470 0.000 0.000 0.274 122 S C -0.096 174.466 174.600 -0.063 0.000 1.309 122 S CA -0.604 57.557 58.200 -0.065 0.000 1.043 122 S CB 0.495 63.666 63.200 -0.050 0.000 0.939 122 S HN 0.506 nan 8.310 nan 0.000 0.504 123 L N 4.462 125.664 121.223 -0.036 0.000 2.436 123 L HA 0.342 4.682 4.340 0.000 0.000 0.265 123 L C -1.708 175.151 176.870 -0.018 0.000 1.168 123 L CA -1.803 53.027 54.840 -0.018 0.000 0.815 123 L CB 0.387 42.444 42.059 -0.004 0.000 1.109 123 L HN 0.396 nan 8.230 nan 0.000 0.462 124 P HA 0.164 nan 4.420 nan 0.000 0.276 124 P C -0.761 176.534 177.300 -0.008 0.000 1.244 124 P CA -0.339 62.753 63.100 -0.014 0.000 0.801 124 P CB 1.228 32.922 31.700 -0.010 0.000 1.006 128 c N 2.550 121.119 118.600 -0.052 0.000 2.662 128 c HA 0.624 5.194 4.570 0.000 0.000 0.420 128 c C 1.493 175.515 174.090 -0.113 0.000 1.314 128 c CA -0.489 55.790 56.329 -0.082 0.000 1.963 128 c CB -0.897 41.568 42.510 -0.076 0.000 2.686 128 c HN 0.976 nan 8.230 nan 0.000 0.609 129 A N 3.905 126.622 122.820 -0.172 0.000 2.450 129 A HA 0.458 4.778 4.320 0.000 0.000 0.255 129 A C 0.651 178.125 177.584 -0.183 0.000 1.096 129 A CA 0.042 51.969 52.037 -0.184 0.000 0.778 129 A CB 0.135 18.988 19.000 -0.245 0.000 1.031 129 A HN 0.936 nan 8.150 nan 0.000 0.494 133 G N 0.310 109.078 108.800 -0.055 0.000 2.259 133 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 133 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 133 G C 0.566 175.438 174.900 -0.046 0.000 1.001 133 G CA 0.523 45.601 45.100 -0.038 0.000 0.627 133 G HN 1.746 nan 8.290 nan 0.000 0.501 134 T N 1.923 116.434 114.554 -0.072 0.000 2.934 134 T HA 0.366 4.716 4.350 0.000 0.000 0.306 134 T C 0.306 174.966 174.700 -0.067 0.000 1.042 134 T CA 0.617 62.673 62.100 -0.074 0.000 1.145 134 T CB 1.357 70.161 68.868 -0.108 0.000 0.982 134 T HN 0.456 nan 8.240 nan 0.000 0.544 135 Q N 1.698 121.473 119.800 -0.042 0.000 2.274 135 Q HA 0.407 4.747 4.340 0.000 0.000 0.256 135 Q C -1.008 174.974 176.000 -0.031 0.000 0.927 135 Q CA -0.584 55.203 55.803 -0.026 0.000 0.939 135 Q CB 0.437 29.177 28.738 0.003 0.000 1.201 135 Q HN 0.784 nan 8.270 nan 0.000 0.426 136 c N 2.702 121.280 118.600 -0.037 0.000 2.771 136 c HA 0.650 5.220 4.570 0.000 0.000 0.333 136 c C -0.966 173.120 174.090 -0.005 0.000 1.267 136 c CA -0.959 55.349 56.329 -0.035 0.000 1.721 136 c CB 1.220 43.687 42.510 -0.071 0.000 2.222 136 c HN 0.803 nan 8.230 nan 0.000 0.485 137 L N 2.093 123.323 121.223 0.011 0.000 2.316 137 L HA 0.677 5.017 4.340 0.000 0.000 0.280 137 L C -0.744 176.137 176.870 0.018 0.000 1.006 137 L CA -0.087 54.777 54.840 0.040 0.000 0.836 137 L CB 0.276 42.384 42.059 0.082 0.000 1.221 137 L HN 0.574 nan 8.230 nan 0.000 0.418 138 I N 3.892 124.457 120.570 -0.009 0.000 2.498 138 I HA 0.670 4.840 4.170 0.000 0.000 0.301 138 I C -0.027 176.070 176.117 -0.034 0.000 0.984 138 I CA -0.339 60.954 61.300 -0.011 0.000 1.204 138 I CB 1.835 39.830 38.000 -0.008 0.000 1.362 138 I HN 0.761 nan 8.210 nan 0.000 0.471 139 S N 2.928 118.605 115.700 -0.038 0.000 2.556 139 S HA 0.966 5.436 4.470 0.000 0.000 0.271 139 S C -0.630 173.878 174.600 -0.154 0.000 1.135 139 S CA -0.644 57.468 58.200 -0.147 0.000 0.858 139 S CB 2.257 65.331 63.200 -0.209 0.000 1.114 139 S HN 1.129 nan 8.310 nan 0.000 0.468 140 G N 0.052 108.692 108.800 -0.266 0.000 2.349 140 G HA2 0.445 4.405 3.960 0.000 0.000 0.294 140 G HA3 0.445 4.405 3.960 0.000 0.000 0.294 140 G C -1.402 173.335 174.900 -0.272 0.000 1.380 140 G CA -0.714 44.262 45.100 -0.206 0.000 0.811 140 G HN 0.635 nan 8.290 nan 0.000 0.519 141 W N 1.039 122.310 121.300 -0.049 0.000 2.991 141 W HA 0.371 5.031 4.660 0.000 0.000 0.391 141 W C 1.093 177.598 176.519 -0.022 0.000 1.054 141 W CA -0.109 57.157 57.345 -0.132 0.000 1.856 141 W CB 0.911 30.135 29.460 -0.393 0.000 1.132 141 W HN 0.802 nan 8.180 nan 0.000 0.601 142 G N 1.315 110.278 108.800 0.271 0.000 2.684 142 G HA2 -0.084 3.876 3.960 0.000 0.000 0.255 142 G HA3 -0.084 3.876 3.960 0.000 0.000 0.255 142 G C 0.169 175.198 174.900 0.215 0.000 1.219 142 G CA -0.335 44.978 45.100 0.355 0.000 0.901 142 G HN -0.026 nan 8.290 nan 0.000 0.548 143 N N -1.010 117.707 118.700 0.028 0.000 2.294 143 N HA -0.050 4.690 4.740 0.000 0.000 0.248 143 N C 1.611 177.025 175.510 -0.161 0.000 1.242 143 N CA 0.953 53.731 53.050 -0.452 0.000 0.848 143 N CB 0.829 38.958 38.487 -0.597 0.000 1.084 143 N HN 0.475 nan 8.380 nan 0.000 0.457 144 T N -0.316 114.143 114.554 -0.158 0.000 3.023 144 T HA 0.175 4.525 4.350 0.000 0.000 0.249 144 T C 0.559 175.222 174.700 -0.063 0.000 1.050 144 T CA 0.206 62.263 62.100 -0.071 0.000 1.088 144 T CB 0.159 69.002 68.868 -0.042 0.000 0.946 144 T HN 0.336 nan 8.240 nan 0.000 0.480 145 K N 2.277 122.621 120.400 -0.094 0.000 2.218 145 K HA 0.353 4.673 4.320 0.000 0.000 0.276 145 K C 1.253 177.823 176.600 -0.049 0.000 1.022 145 K CA 0.100 56.350 56.287 -0.062 0.000 0.946 145 K CB 1.301 33.762 32.500 -0.065 0.000 1.000 145 K HN 0.300 nan 8.250 nan 0.000 0.468 146 S N 0.685 116.373 115.700 -0.020 0.000 2.362 146 S HA -0.049 4.421 4.470 0.000 0.000 0.221 146 S C 0.652 175.249 174.600 -0.004 0.000 1.032 146 S CA 0.333 58.531 58.200 -0.003 0.000 0.973 146 S CB 0.208 63.413 63.200 0.009 0.000 0.849 146 S HN 0.376 nan 8.310 nan 0.000 0.465 147 S N 1.310 117.006 115.700 -0.007 0.000 2.566 147 S HA 0.725 5.195 4.470 0.000 0.000 0.324 147 S C 0.095 174.688 174.600 -0.012 0.000 1.081 147 S CA -0.194 58.004 58.200 -0.003 0.000 1.105 147 S CB 0.834 64.036 63.200 0.003 0.000 0.981 147 S HN 1.120 nan 8.310 nan 0.000 0.464 148 G N 2.213 111.005 108.800 -0.014 0.000 2.570 148 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 148 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 148 G C -0.506 174.359 174.900 -0.058 0.000 1.257 148 G CA -0.665 44.423 45.100 -0.020 0.000 0.846 148 G HN 0.907 nan 8.290 nan 0.000 0.627 149 T N -1.604 112.917 114.554 -0.054 0.000 2.749 149 T HA 0.694 5.044 4.350 0.000 0.000 0.287 149 T C 0.194 174.814 174.700 -0.133 0.000 0.970 149 T CA 0.119 62.134 62.100 -0.142 0.000 0.980 149 T CB 1.840 70.723 68.868 0.025 0.000 0.924 149 T HN 1.733 nan 8.240 nan 0.000 0.456 150 S N 2.998 118.542 115.700 -0.260 0.000 2.279 150 S HA 0.344 4.814 4.470 0.000 0.000 0.176 150 S C -1.241 173.258 174.600 -0.168 0.000 1.554 150 S CA -0.756 57.369 58.200 -0.124 0.000 1.242 150 S CB -0.253 62.903 63.200 -0.074 0.000 1.163 150 S HN 0.646 nan 8.310 nan 0.000 0.449 151 Y N 4.551 124.875 120.300 0.039 0.000 2.539 151 Y HA 0.297 4.847 4.550 0.000 0.000 0.352 151 Y C -1.382 174.545 175.900 0.044 0.000 1.004 151 Y CA -1.683 56.444 58.100 0.046 0.000 1.278 151 Y CB 0.200 38.689 38.460 0.048 0.000 1.136 151 Y HN 0.455 nan 8.280 nan 0.000 0.528 152 P HA 0.004 nan 4.420 nan 0.000 0.270 152 P C -0.353 177.055 177.300 0.180 0.000 1.223 152 P CA 0.024 63.207 63.100 0.140 0.000 0.785 152 P CB 1.494 33.257 31.700 0.106 0.000 0.923 153 D N -0.606 119.882 120.400 0.146 0.000 2.277 153 D HA -0.000 4.640 4.640 0.000 0.000 0.209 153 D C 0.555 177.004 176.300 0.248 0.000 0.970 153 D CA 0.639 54.717 54.000 0.129 0.000 0.874 153 D CB 0.108 40.954 40.800 0.078 0.000 0.982 153 D HN 0.260 nan 8.370 nan 0.000 0.504 154 V N -0.583 119.476 119.914 0.242 0.000 2.834 154 V HA 0.437 4.557 4.120 0.000 0.000 0.313 154 V C 0.029 176.169 176.094 0.078 0.000 1.060 154 V CA -1.358 61.087 62.300 0.242 0.000 0.989 154 V CB 1.609 33.490 31.823 0.097 0.000 1.041 154 V HN -0.099 nan 8.190 nan 0.000 0.459 155 L N 3.118 124.226 121.223 -0.191 0.000 2.455 155 L HA 0.396 4.736 4.340 0.000 0.000 0.272 155 L C 0.178 176.788 176.870 -0.434 0.000 1.174 155 L CA 0.718 55.113 54.840 -0.741 0.000 0.869 155 L CB -0.012 41.574 42.059 -0.789 0.000 1.130 155 L HN 0.727 nan 8.230 nan 0.000 0.474 156 K N 3.999 124.130 120.400 -0.448 0.000 2.203 156 K HA 0.519 4.839 4.320 0.000 0.000 0.251 156 K C -1.092 175.236 176.600 -0.454 0.000 0.944 156 K CA -0.425 55.642 56.287 -0.368 0.000 0.829 156 K CB 1.717 34.078 32.500 -0.231 0.000 1.125 156 K HN 0.591 nan 8.250 nan 0.000 0.430 157 c N 1.810 120.000 118.600 -0.682 0.000 2.614 157 c HA 0.679 5.249 4.570 0.000 0.000 0.320 157 c C -0.947 172.799 174.090 -0.573 0.000 1.200 157 c CA -0.811 55.093 56.329 -0.708 0.000 1.700 157 c CB 1.233 43.131 42.510 -1.019 0.000 2.275 157 c HN 0.724 nan 8.230 nan 0.000 0.492 158 L N 3.150 124.274 121.223 -0.165 0.000 2.516 158 L HA 0.514 4.854 4.340 0.000 0.000 0.267 158 L C -1.010 175.946 176.870 0.144 0.000 0.957 158 L CA -0.246 54.636 54.840 0.070 0.000 0.860 158 L CB 1.060 43.156 42.059 0.062 0.000 1.265 158 L HN 0.491 nan 8.230 nan 0.000 0.403 159 K N 3.931 124.478 120.400 0.245 0.000 2.249 159 K HA 0.861 5.181 4.320 0.000 0.000 0.280 159 K C -0.613 176.095 176.600 0.180 0.000 1.033 159 K CA -0.178 56.218 56.287 0.183 0.000 0.946 159 K CB 1.563 34.171 32.500 0.180 0.000 1.005 159 K HN 0.774 nan 8.250 nan 0.000 0.469 160 A N 4.219 127.071 122.820 0.054 0.000 2.577 160 A HA 0.552 4.872 4.320 0.000 0.000 0.297 160 A C -2.815 174.689 177.584 -0.133 0.000 1.060 160 A CA -1.158 50.812 52.037 -0.112 0.000 0.697 160 A CB 1.885 20.756 19.000 -0.214 0.000 1.281 160 A HN 0.430 nan 8.150 nan 0.000 0.402 161 P HA 0.583 nan 4.420 nan 0.000 0.280 161 P C -0.710 176.522 177.300 -0.113 0.000 1.272 161 P CA -0.536 62.499 63.100 -0.108 0.000 0.819 161 P CB 1.045 32.706 31.700 -0.065 0.000 1.122 162 I N 1.160 121.678 120.570 -0.087 0.000 2.325 162 I HA 0.169 4.339 4.170 0.000 0.000 0.291 162 I C 0.820 176.921 176.117 -0.028 0.000 1.019 162 I CA -0.632 60.632 61.300 -0.061 0.000 1.302 162 I CB 0.315 38.200 38.000 -0.193 0.000 1.401 162 I HN 0.087 nan 8.210 nan 0.000 0.485 163 L N 5.129 126.368 121.223 0.027 0.000 2.466 163 L HA 0.271 4.611 4.340 0.000 0.000 0.257 163 L C 0.750 177.641 176.870 0.035 0.000 1.189 163 L CA -0.604 54.252 54.840 0.027 0.000 0.813 163 L CB 0.532 42.617 42.059 0.044 0.000 1.118 163 L HN 0.610 nan 8.230 nan 0.000 0.471 164 S N -1.272 114.444 115.700 0.027 0.000 2.549 164 S HA -0.023 4.447 4.470 0.000 0.000 0.279 164 S C 0.574 175.202 174.600 0.047 0.000 1.321 164 S CA -0.605 57.610 58.200 0.026 0.000 1.054 164 S CB 1.185 64.396 63.200 0.018 0.000 0.899 164 S HN 0.736 nan 8.310 nan 0.000 0.497 165 D N 2.978 123.407 120.400 0.048 0.000 2.220 165 D HA -0.217 4.423 4.640 0.000 0.000 0.198 165 D C 1.931 178.269 176.300 0.063 0.000 1.001 165 D CA 2.111 56.151 54.000 0.066 0.000 0.875 165 D CB -0.199 40.633 40.800 0.053 0.000 0.921 165 D HN 0.672 nan 8.370 nan 0.000 0.454 166 S N -1.081 114.647 115.700 0.047 0.000 2.338 166 S HA -0.145 4.325 4.470 0.000 0.000 0.218 166 S C 2.208 176.835 174.600 0.046 0.000 1.032 166 S CA 1.218 59.444 58.200 0.042 0.000 0.999 166 S CB -0.736 62.481 63.200 0.029 0.000 0.905 166 S HN 0.183 nan 8.310 nan 0.000 0.439 167 S N 0.964 116.689 115.700 0.042 0.000 2.383 167 S HA -0.146 4.324 4.470 0.000 0.000 0.229 167 S C 2.162 176.795 174.600 0.056 0.000 1.030 167 S CA 1.019 59.241 58.200 0.038 0.000 1.002 167 S CB -1.059 62.162 63.200 0.034 0.000 0.829 167 S HN 0.701 nan 8.310 nan 0.000 0.467 168 c N 2.200 120.851 118.600 0.084 0.000 2.418 168 c HA -0.092 4.479 4.570 0.000 0.000 0.280 168 c C 2.578 176.766 174.090 0.163 0.000 1.223 168 c CA 1.082 57.491 56.329 0.134 0.000 1.736 168 c CB -1.095 41.490 42.510 0.125 0.000 2.056 168 c HN 0.548 nan 8.230 nan 0.000 0.459 169 K N 0.839 121.314 120.400 0.126 0.000 2.152 169 K HA -0.140 4.180 4.320 0.000 0.000 0.206 169 K C 2.185 178.845 176.600 0.101 0.000 1.048 169 K CA 1.893 58.256 56.287 0.127 0.000 0.933 169 K CB -0.208 32.348 32.500 0.093 0.000 0.721 169 K HN 0.760 nan 8.250 nan 0.000 0.447 170 S N 0.784 116.522 115.700 0.062 0.000 2.368 170 S HA -0.080 4.390 4.470 0.000 0.000 0.224 170 S C 2.290 176.881 174.600 -0.015 0.000 1.029 170 S CA 0.828 59.044 58.200 0.026 0.000 0.988 170 S CB -0.235 62.973 63.200 0.013 0.000 0.838 170 S HN 0.297 nan 8.310 nan 0.000 0.462 171 A N 0.769 123.558 122.820 -0.052 0.000 1.902 171 A HA 0.121 4.441 4.320 0.000 0.000 0.217 171 A C 0.677 178.015 177.584 -0.409 0.000 1.181 171 A CA 0.765 52.641 52.037 -0.269 0.000 0.623 171 A CB -0.630 18.156 19.000 -0.356 0.000 0.818 171 A HN 0.668 nan 8.150 nan 0.000 0.443 172 Y N 0.371 120.710 120.300 0.065 0.000 2.747 172 Y HA 0.296 4.846 4.550 0.000 0.000 0.362 172 Y C -2.396 173.572 175.900 0.113 0.000 1.026 172 Y CA -3.044 55.129 58.100 0.122 0.000 1.135 172 Y CB 0.378 38.959 38.460 0.203 0.000 1.175 172 Y HN 0.159 nan 8.280 nan 0.000 0.643 173 P HA -0.149 nan 4.420 nan 0.000 0.255 173 P C 1.134 178.507 177.300 0.123 0.000 1.151 173 P CA 2.215 65.384 63.100 0.116 0.000 0.767 173 P CB 0.707 32.450 31.700 0.072 0.000 0.736 174 G N 4.151 113.016 108.800 0.109 0.000 2.623 174 G HA2 -0.408 3.552 3.960 0.000 0.000 0.241 174 G HA3 -0.408 3.552 3.960 0.000 0.000 0.241 174 G C 1.197 176.163 174.900 0.110 0.000 1.114 174 G CA 0.656 45.811 45.100 0.091 0.000 0.682 174 G HN 0.521 nan 8.290 nan 0.000 0.524 175 Q N -0.093 119.798 119.800 0.151 0.000 2.234 175 Q HA 0.035 4.375 4.340 0.000 0.000 0.206 175 Q C 1.038 177.179 176.000 0.236 0.000 0.980 175 Q CA 0.765 56.668 55.803 0.167 0.000 0.869 175 Q CB -0.021 28.857 28.738 0.234 0.000 0.912 175 Q HN 0.562 nan 8.270 nan 0.000 0.436 176 I N 2.805 123.521 120.570 0.243 0.000 2.421 176 I HA -0.009 4.161 4.170 0.000 0.000 0.291 176 I C 1.022 177.228 176.117 0.148 0.000 1.089 176 I CA 0.481 61.904 61.300 0.206 0.000 1.354 176 I CB -0.339 37.763 38.000 0.169 0.000 1.413 176 I HN 0.125 nan 8.210 nan 0.000 0.513 177 T N 2.032 116.674 114.554 0.147 0.000 2.849 177 T HA 0.232 4.582 4.350 0.000 0.000 0.276 177 T C 1.278 176.038 174.700 0.101 0.000 0.971 177 T CA -0.208 61.956 62.100 0.107 0.000 0.949 177 T CB 0.949 69.876 68.868 0.098 0.000 1.093 177 T HN 0.560 nan 8.240 nan 0.000 0.545 178 S N -0.019 115.725 115.700 0.074 0.000 2.555 178 S HA -0.006 4.464 4.470 0.000 0.000 0.230 178 S C 1.035 175.681 174.600 0.076 0.000 0.978 178 S CA -0.030 58.207 58.200 0.062 0.000 0.934 178 S CB -0.518 62.698 63.200 0.027 0.000 0.766 178 S HN 0.687 nan 8.310 nan 0.000 0.533 179 N N 0.914 119.677 118.700 0.104 0.000 2.251 179 N HA 0.382 5.122 4.740 0.000 0.000 0.217 179 N C -0.402 175.237 175.510 0.214 0.000 1.124 179 N CA 0.232 53.380 53.050 0.164 0.000 0.843 179 N CB 0.213 38.824 38.487 0.207 0.000 1.024 179 N HN 0.518 nan 8.380 nan 0.000 0.501 180 M N 0.351 120.059 119.600 0.179 0.000 2.572 180 M HA 0.479 4.959 4.480 0.000 0.000 0.299 180 M C -1.351 175.067 176.300 0.196 0.000 1.205 180 M CA -1.051 54.326 55.300 0.128 0.000 0.876 180 M CB 2.630 35.293 32.600 0.104 0.000 1.728 180 M HN -0.038 nan 8.290 nan 0.000 0.458 181 F N -0.593 119.380 119.950 0.039 0.000 2.628 181 F HA 0.730 5.257 4.527 0.000 0.000 0.309 181 F C -1.579 174.247 175.800 0.043 0.000 1.108 181 F CA -1.271 56.749 58.000 0.035 0.000 0.971 181 F CB 0.585 39.606 39.000 0.035 0.000 1.279 181 F HN 0.503 nan 8.300 nan 0.000 0.441 182 c N 2.721 121.476 118.600 0.257 0.000 2.405 182 c HA 0.920 5.490 4.570 0.000 0.000 0.365 182 c C 0.234 174.490 174.090 0.275 0.000 1.233 182 c CA 0.093 56.520 56.329 0.163 0.000 2.230 182 c CB 0.446 43.026 42.510 0.117 0.000 2.443 182 c HN 1.093 nan 8.230 nan 0.000 0.556 183 A N 2.416 125.365 122.820 0.215 0.000 2.547 183 A HA 0.595 4.915 4.320 0.000 0.000 0.279 183 A C -1.379 176.205 177.584 -0.000 0.000 1.088 183 A CA -0.397 51.687 52.037 0.080 0.000 0.796 183 A CB 0.209 19.180 19.000 -0.049 0.000 1.308 183 A HN 0.800 nan 8.150 nan 0.000 0.415 184 Y N 2.851 123.187 120.300 0.060 0.000 2.365 184 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 184 Y C 1.388 177.310 175.900 0.037 0.000 1.016 184 Y CA -0.402 57.724 58.100 0.042 0.000 1.196 184 Y CB 1.064 39.545 38.460 0.035 0.000 1.167 184 Y HN 0.664 nan 8.280 nan 0.000 0.509 185 L N 1.722 123.028 121.223 0.140 0.000 2.187 185 L HA -0.210 4.130 4.340 0.000 0.000 0.213 185 L C 2.356 179.278 176.870 0.086 0.000 1.100 185 L CA 1.412 56.303 54.840 0.085 0.000 0.765 185 L CB -0.096 41.996 42.059 0.056 0.000 0.904 185 L HN 0.760 nan 8.230 nan 0.000 0.437 186 E N 0.432 120.702 120.200 0.117 0.000 2.072 186 E HA -0.043 4.307 4.350 0.000 0.000 0.191 186 E C 0.674 177.320 176.600 0.077 0.000 0.985 186 E CA 0.705 57.151 56.400 0.077 0.000 0.801 186 E CB 0.219 29.954 29.700 0.059 0.000 0.750 186 E HN 0.368 nan 8.360 nan 0.000 0.452 187 G N 1.217 110.091 108.800 0.125 0.000 3.444 187 G HA2 -0.153 3.807 3.960 0.000 0.000 0.685 187 G HA3 -0.153 3.807 3.960 0.000 0.000 0.685 187 G C -1.118 173.838 174.900 0.093 0.000 1.145 187 G CA -0.272 44.894 45.100 0.110 0.000 0.973 187 G HN 0.245 nan 8.290 nan 0.000 0.525 188 K N 0.483 120.978 120.400 0.158 0.000 7.012 188 K HA 0.009 4.329 4.320 0.000 0.000 0.677 188 K C -0.356 176.384 176.600 0.234 0.000 2.516 188 K CA 1.670 58.086 56.287 0.214 0.000 1.841 188 K CB -0.034 32.648 32.500 0.302 0.000 1.900 188 K HN 1.259 nan 8.250 nan 0.000 0.293 189 D N 0.039 120.532 120.400 0.154 0.000 2.926 189 D HA 0.176 4.816 4.640 0.000 0.000 0.272 189 D C -0.984 175.377 176.300 0.102 0.000 1.172 189 D CA 0.190 54.265 54.000 0.126 0.000 0.731 189 D CB 0.976 41.837 40.800 0.102 0.000 1.282 189 D HN 0.357 nan 8.370 nan 0.000 0.430 190 S N 0.019 115.786 115.700 0.113 0.000 2.634 190 S HA 0.731 5.201 4.470 0.000 0.000 0.261 190 S C 0.124 174.759 174.600 0.057 0.000 1.271 190 S CA -0.464 57.792 58.200 0.094 0.000 0.985 190 S CB 1.346 64.626 63.200 0.133 0.000 0.968 190 S HN 0.769 nan 8.310 nan 0.000 0.568 191 c N -0.141 118.501 118.600 0.070 0.000 3.321 191 c HA 0.463 5.033 4.570 0.000 0.000 0.329 191 c C -1.376 172.796 174.090 0.136 0.000 1.394 191 c CA -0.580 55.794 56.329 0.076 0.000 1.291 191 c CB 1.143 43.680 42.510 0.044 0.000 1.606 191 c HN 1.010 nan 8.230 nan 0.000 0.463 192 Q N 1.207 121.102 119.800 0.159 0.000 2.687 192 Q HA 0.361 4.701 4.340 0.000 0.000 0.341 192 Q C 1.042 177.276 176.000 0.390 0.000 1.074 192 Q CA 2.234 58.187 55.803 0.250 0.000 1.115 192 Q CB -0.192 28.698 28.738 0.253 0.000 0.996 192 Q HN 1.537 nan 8.270 nan 0.000 0.397 193 G N 2.619 111.626 108.800 0.344 0.000 2.253 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 193 G C 0.457 175.580 174.900 0.371 0.000 0.997 193 G CA 0.039 45.380 45.100 0.402 0.000 0.640 193 G HN 0.590 nan 8.290 nan 0.000 0.496 194 D N 1.032 121.587 120.400 0.258 0.000 2.350 194 D HA 0.255 4.895 4.640 0.000 0.000 0.213 194 D C 1.320 177.699 176.300 0.133 0.000 1.031 194 D CA 0.532 54.647 54.000 0.192 0.000 0.861 194 D CB 0.291 41.176 40.800 0.142 0.000 0.926 194 D HN 0.308 nan 8.370 nan 0.000 0.520 195 S N -0.560 115.216 115.700 0.128 0.000 2.558 195 S HA 0.263 4.733 4.470 0.000 0.000 0.291 195 S C 1.558 176.136 174.600 -0.037 0.000 1.306 195 S CA 0.958 59.205 58.200 0.077 0.000 1.056 195 S CB 0.762 64.058 63.200 0.160 0.000 0.836 195 S HN 0.484 nan 8.310 nan 0.000 0.504 196 G N 2.242 111.005 108.800 -0.062 0.000 2.205 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 196 G C 0.468 175.369 174.900 0.000 0.000 0.980 196 G CA 0.115 45.168 45.100 -0.079 0.000 0.632 196 G HN 1.138 nan 8.290 nan 0.000 0.533 197 G N 0.720 109.548 108.800 0.047 0.000 2.667 197 G HA2 0.555 4.515 3.960 0.000 0.000 0.250 197 G HA3 0.555 4.515 3.960 0.000 0.000 0.250 197 G C -1.729 173.235 174.900 0.107 0.000 1.212 197 G CA -0.132 45.018 45.100 0.083 0.000 0.874 197 G HN 0.371 nan 8.290 nan 0.000 0.561 198 P HA 0.318 nan 4.420 nan 0.000 0.281 198 P C -0.848 176.510 177.300 0.096 0.000 1.249 198 P CA -0.433 62.745 63.100 0.130 0.000 0.810 198 P CB 2.001 33.844 31.700 0.238 0.000 1.008 199 V N 3.392 123.338 119.914 0.054 0.000 2.380 199 V HA 0.122 4.242 4.120 0.000 0.000 0.272 199 V C 0.164 176.256 176.094 -0.003 0.000 1.011 199 V CA -0.623 61.672 62.300 -0.009 0.000 0.826 199 V CB 1.622 33.406 31.823 -0.065 0.000 1.040 199 V HN 0.265 nan 8.190 nan 0.000 0.441 200 V N 3.597 123.505 119.914 -0.009 0.000 2.465 200 V HA 0.404 4.524 4.120 0.000 0.000 0.279 200 V C 0.038 176.109 176.094 -0.038 0.000 1.045 200 V CA -0.266 62.004 62.300 -0.050 0.000 0.938 200 V CB 1.426 33.208 31.823 -0.069 0.000 0.986 200 V HN 0.902 nan 8.190 nan 0.000 0.467 201 c N 3.010 121.576 118.600 -0.057 0.000 2.381 201 c HA 0.510 5.080 4.570 0.000 0.000 0.328 201 c C 0.725 174.783 174.090 -0.052 0.000 1.190 201 c CA -0.848 55.447 56.329 -0.057 0.000 1.369 201 c CB 0.265 42.721 42.510 -0.090 0.000 2.029 201 c HN 1.042 nan 8.230 nan 0.000 0.448 202 S N 1.447 117.126 115.700 -0.034 0.000 3.706 202 S HA -0.107 4.363 4.470 0.000 0.000 0.363 202 S C 1.255 175.836 174.600 -0.033 0.000 0.999 202 S CA 1.477 59.660 58.200 -0.029 0.000 1.143 202 S CB -1.535 61.644 63.200 -0.035 0.000 0.902 202 S HN 2.436 nan 8.310 nan 0.000 0.476 203 G N -0.752 108.028 108.800 -0.033 0.000 2.189 203 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 203 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 203 G C 0.139 174.986 174.900 -0.088 0.000 0.975 203 G CA 1.041 46.112 45.100 -0.048 0.000 0.644 203 G HN 0.601 nan 8.290 nan 0.000 0.537 210 Q N 2.010 121.821 119.800 0.019 0.000 2.204 210 Q HA 0.482 4.822 4.340 0.000 0.000 0.198 210 Q C 0.691 176.852 176.000 0.269 0.000 0.946 210 Q CA 1.103 56.946 55.803 0.067 0.000 0.859 210 Q CB 0.950 29.656 28.738 -0.053 0.000 0.946 210 Q HN 0.767 nan 8.270 nan 0.000 0.474 211 G N -0.282 108.701 108.800 0.305 0.000 2.690 211 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 211 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 211 G C -1.357 173.649 174.900 0.178 0.000 1.403 211 G CA -0.650 44.661 45.100 0.352 0.000 0.864 211 G HN 0.021 nan 8.290 nan 0.000 0.480 212 I N 0.724 121.382 120.570 0.146 0.000 2.433 212 I HA 0.267 4.437 4.170 0.000 0.000 0.292 212 I C 0.140 176.354 176.117 0.161 0.000 1.001 212 I CA -1.104 60.271 61.300 0.125 0.000 1.119 212 I CB 2.250 40.279 38.000 0.049 0.000 1.289 212 I HN 0.129 nan 8.210 nan 0.000 0.438 213 V N 5.264 125.303 119.914 0.209 0.000 2.539 213 V HA -0.063 4.057 4.120 0.000 0.000 0.300 213 V C 0.782 176.842 176.094 -0.057 0.000 1.019 213 V CA 0.846 63.180 62.300 0.057 0.000 1.160 213 V CB 0.501 32.392 31.823 0.114 0.000 0.901 213 V HN 0.981 nan 8.190 nan 0.000 0.481 214 S N 4.894 120.450 115.700 -0.240 0.000 3.386 214 S HA 0.419 4.889 4.470 0.000 0.000 0.181 214 S C -0.032 174.608 174.600 0.067 0.000 0.763 214 S CA -0.039 58.187 58.200 0.044 0.000 0.847 214 S CB 0.545 63.794 63.200 0.081 0.000 0.980 214 S HN 0.870 nan 8.310 nan 0.000 0.676 215 W N 0.315 121.440 121.300 -0.291 0.000 3.179 215 W HA 0.703 5.363 4.660 -0.000 0.000 0.372 215 W C -0.178 176.157 176.519 -0.306 0.000 1.137 215 W CA -0.376 56.812 57.345 -0.263 0.000 1.100 215 W CB 0.271 29.584 29.460 -0.245 0.000 1.503 215 W HN 0.732 nan 8.180 nan 0.000 0.601 216 G N 0.090 108.925 108.800 0.058 0.000 2.324 216 G HA2 0.389 4.349 3.960 0.000 0.000 0.293 216 G HA3 0.389 4.349 3.960 0.000 0.000 0.293 216 G C -1.752 173.287 174.900 0.232 0.000 1.297 216 G CA -0.658 44.392 45.100 -0.083 0.000 0.853 216 G HN 0.552 nan 8.290 nan 0.000 0.535 220 c N 0.199 118.833 118.600 0.055 0.000 3.246 220 c HA 0.814 5.384 4.570 0.000 0.000 0.204 220 c C -0.304 173.817 174.090 0.051 0.000 1.879 220 c CA -0.318 56.040 56.329 0.049 0.000 1.318 220 c CB -0.352 42.180 42.510 0.037 0.000 2.288 220 c HN 0.674 nan 8.230 nan 0.000 0.530 221 Q N 0.865 120.700 119.800 0.058 0.000 2.927 221 Q HA 0.160 4.500 4.340 0.000 0.000 0.217 221 Q C -0.833 175.192 176.000 0.041 0.000 1.015 221 Q CA -0.212 55.618 55.803 0.045 0.000 1.037 221 Q CB 0.798 29.563 28.738 0.044 0.000 2.023 221 Q HN 0.492 nan 8.270 nan 0.000 0.513 222 K N 1.899 122.317 120.400 0.030 0.000 2.485 222 K HA 0.073 4.393 4.320 0.000 0.000 0.277 222 K C -0.204 176.396 176.600 0.001 0.000 0.990 222 K CA 0.510 56.811 56.287 0.024 0.000 0.994 222 K CB 0.248 32.758 32.500 0.016 0.000 0.906 222 K HN 0.706 nan 8.250 nan 0.000 0.488 223 N N 1.598 120.296 118.700 -0.003 0.000 2.713 223 N HA -0.169 4.571 4.740 0.000 0.000 0.251 223 N C -1.284 174.156 175.510 -0.116 0.000 1.117 223 N CA 1.166 54.188 53.050 -0.046 0.000 0.770 223 N CB -0.476 37.979 38.487 -0.054 0.000 1.137 223 N HN 0.522 nan 8.380 nan 0.000 0.566 224 K N -0.388 119.974 120.400 -0.063 0.000 2.752 224 K HA 0.379 4.699 4.320 0.000 0.000 0.199 224 K C -2.610 174.052 176.600 0.104 0.000 1.069 224 K CA -1.332 54.915 56.287 -0.067 0.000 1.033 224 K CB 1.881 34.381 32.500 -0.000 0.000 1.229 224 K HN 0.046 nan 8.250 nan 0.000 0.572 225 P HA 0.122 nan 4.420 nan 0.000 0.276 225 P C 0.415 177.762 177.300 0.077 0.000 1.244 225 P CA -0.334 62.837 63.100 0.118 0.000 0.801 225 P CB 0.749 32.511 31.700 0.103 0.000 1.006 226 G N 0.526 109.332 108.800 0.010 0.000 2.398 226 G HA2 0.373 4.333 3.960 0.000 0.000 0.246 226 G HA3 0.373 4.333 3.960 0.000 0.000 0.246 226 G C -0.575 174.069 174.900 -0.427 0.000 1.289 226 G CA -0.197 44.773 45.100 -0.217 0.000 0.869 226 G HN 0.341 nan 8.290 nan 0.000 0.543 227 V N 2.492 121.843 119.914 -0.938 0.000 2.483 227 V HA 0.521 4.641 4.120 0.000 0.000 0.295 227 V C -0.698 174.688 176.094 -1.180 0.000 1.035 227 V CA -0.455 61.224 62.300 -1.035 0.000 0.896 227 V CB 0.930 31.706 31.823 -1.745 0.000 0.986 227 V HN 0.673 nan 8.190 nan 0.000 0.447 228 Y N 0.488 120.327 120.300 -0.768 0.000 2.576 228 Y HA 0.475 5.025 4.550 0.000 0.000 0.346 228 Y C 0.595 176.130 175.900 -0.608 0.000 1.018 228 Y CA -1.025 56.633 58.100 -0.738 0.000 1.050 228 Y CB 1.878 39.705 38.460 -1.056 0.000 1.280 228 Y HN 0.479 nan 8.280 nan 0.000 0.474 229 T N 1.906 116.378 114.554 -0.136 0.000 2.814 229 T HA 0.108 4.458 4.350 0.000 0.000 0.297 229 T C -0.028 174.802 174.700 0.217 0.000 0.956 229 T CA -0.657 61.467 62.100 0.040 0.000 1.123 229 T CB 0.182 69.061 68.868 0.018 0.000 0.902 229 T HN 0.345 nan 8.240 nan 0.000 0.528 230 K N 3.688 124.315 120.400 0.378 0.000 2.079 230 K HA 0.110 4.430 4.320 0.000 0.000 0.255 230 K C 1.130 177.986 176.600 0.427 0.000 1.114 230 K CA -0.279 56.299 56.287 0.485 0.000 1.056 230 K CB -0.207 32.507 32.500 0.357 0.000 1.176 230 K HN 0.403 nan 8.250 nan 0.000 0.353 231 V N 2.910 123.045 119.914 0.369 0.000 2.469 231 V HA -0.364 3.756 4.120 0.000 0.000 0.251 231 V C 2.341 178.598 176.094 0.270 0.000 1.064 231 V CA 1.962 64.457 62.300 0.325 0.000 1.066 231 V CB -0.854 31.093 31.823 0.206 0.000 0.667 231 V HN 0.981 nan 8.190 nan 0.000 0.461 232 c N 0.689 119.388 118.600 0.166 0.000 2.411 232 c HA -0.124 4.446 4.570 0.000 0.000 0.279 232 c C 2.356 176.469 174.090 0.039 0.000 1.288 232 c CA 0.959 57.336 56.329 0.079 0.000 1.764 232 c CB -1.599 40.925 42.510 0.023 0.000 1.974 232 c HN 0.583 nan 8.230 nan 0.000 0.498 233 N N 0.350 119.037 118.700 -0.022 0.000 2.512 233 N HA 0.008 4.748 4.740 0.000 0.000 0.183 233 N C 0.849 176.152 175.510 -0.346 0.000 1.073 233 N CA 1.117 54.026 53.050 -0.235 0.000 0.911 233 N CB -0.472 37.755 38.487 -0.433 0.000 0.964 233 N HN 0.794 nan 8.380 nan 0.000 0.447 234 Y N -1.054 119.313 120.300 0.111 0.000 2.467 234 Y HA 0.245 4.795 4.550 0.000 0.000 0.250 234 Y C 1.824 177.860 175.900 0.226 0.000 1.155 234 Y CA -0.329 57.889 58.100 0.197 0.000 1.249 234 Y CB 0.135 38.725 38.460 0.217 0.000 1.146 234 Y HN -0.205 nan 8.280 nan 0.000 0.524 235 V N -0.568 119.483 119.914 0.228 0.000 2.282 235 V HA -0.351 3.769 4.120 0.000 0.000 0.249 235 V C 2.127 178.289 176.094 0.113 0.000 1.057 235 V CA 2.453 64.837 62.300 0.140 0.000 1.032 235 V CB -0.842 31.023 31.823 0.071 0.000 0.645 235 V HN 0.392 nan 8.190 nan 0.000 0.447 236 S N -1.334 114.439 115.700 0.120 0.000 2.351 236 S HA -0.277 4.193 4.470 0.000 0.000 0.220 236 S C 1.493 176.170 174.600 0.128 0.000 1.035 236 S CA 1.893 60.149 58.200 0.094 0.000 1.031 236 S CB -0.602 62.652 63.200 0.091 0.000 0.928 236 S HN 0.764 nan 8.310 nan 0.000 0.433 237 W N 2.638 123.976 121.300 0.064 0.000 2.317 237 W HA -0.183 4.477 4.660 0.000 0.000 0.318 237 W C 1.759 178.287 176.519 0.015 0.000 1.227 237 W CA 1.350 58.740 57.345 0.075 0.000 1.269 237 W CB -0.715 28.873 29.460 0.214 0.000 1.155 237 W HN 0.210 nan 8.180 nan 0.000 0.484 238 I N 0.769 121.338 120.570 -0.000 0.000 2.091 238 I HA -0.423 3.747 4.170 0.000 0.000 0.239 238 I C 2.504 178.364 176.117 -0.428 0.000 1.061 238 I CA 2.138 63.243 61.300 -0.325 0.000 1.317 238 I CB -0.912 37.057 38.000 -0.051 0.000 1.031 238 I HN -0.026 nan 8.210 nan 0.000 0.401 239 K N 0.101 120.363 120.400 -0.230 0.000 2.063 239 K HA -0.286 4.034 4.320 0.000 0.000 0.208 239 K C 2.202 178.641 176.600 -0.269 0.000 1.048 239 K CA 1.772 57.924 56.287 -0.224 0.000 0.928 239 K CB -0.211 32.220 32.500 -0.114 0.000 0.713 239 K HN 0.195 nan 8.250 nan 0.000 0.442 240 Q N 0.534 120.183 119.800 -0.251 0.000 2.079 240 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 240 Q C 1.806 177.602 176.000 -0.342 0.000 0.974 240 Q CA 2.076 57.742 55.803 -0.229 0.000 0.840 240 Q CB -0.330 28.330 28.738 -0.131 0.000 0.898 240 Q HN 0.202 nan 8.270 nan 0.000 0.430 241 T N 0.745 114.955 114.554 -0.573 0.000 2.720 241 T HA -0.133 4.217 4.350 0.000 0.000 0.268 241 T C 1.734 176.039 174.700 -0.658 0.000 1.037 241 T CA 1.551 63.261 62.100 -0.650 0.000 1.144 241 T CB -0.265 67.967 68.868 -1.060 0.000 0.864 241 T HN 0.266 nan 8.240 nan 0.000 0.444 242 I N 1.189 121.251 120.570 -0.846 0.000 2.252 242 I HA -0.136 4.034 4.170 0.000 0.000 0.245 242 I C 2.869 178.760 176.117 -0.376 0.000 1.102 242 I CA 1.059 61.786 61.300 -0.954 0.000 1.385 242 I CB -0.402 37.042 38.000 -0.927 0.000 1.064 242 I HN 0.188 nan 8.210 nan 0.000 0.414 243 A N -0.094 122.559 122.820 -0.277 0.000 2.015 243 A HA -0.133 4.187 4.320 0.000 0.000 0.219 243 A C 2.355 179.893 177.584 -0.076 0.000 1.163 243 A CA 1.968 53.924 52.037 -0.136 0.000 0.646 243 A CB -0.413 18.515 19.000 -0.120 0.000 0.806 243 A HN 0.432 nan 8.150 nan 0.000 0.448 244 S N -0.196 115.448 115.700 -0.092 0.000 2.503 244 S HA 0.114 4.584 4.470 0.000 0.000 0.215 244 S C 0.740 175.353 174.600 0.022 0.000 1.003 244 S CA -0.353 57.826 58.200 -0.035 0.000 0.910 244 S CB 0.024 63.196 63.200 -0.048 0.000 0.790 244 S HN 0.587 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.742 118.700 0.069 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.167 53.050 0.196 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667