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 3gy2_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 0.000 176.092 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 17 V N 4.226 124.133 119.914 -0.011 0.000 2.427 17 V HA 0.676 4.800 4.120 0.006 0.000 0.286 17 V C 1.146 177.242 176.094 0.004 0.000 1.034 17 V CA 0.571 62.865 62.300 -0.010 0.000 0.893 17 V CB 1.276 33.099 31.823 0.001 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.595 112.392 108.800 -0.005 0.000 2.160 18 G HA2 -0.153 3.811 3.960 0.006 0.000 0.251 18 G HA3 -0.153 3.811 3.960 0.006 0.000 0.251 18 G C 0.482 175.395 174.900 0.022 0.000 1.008 18 G CA 0.256 45.353 45.100 -0.004 0.000 0.724 18 G HN 1.277 nan 8.290 nan 0.000 0.514 19 G N -0.680 108.135 108.800 0.025 0.000 2.695 19 G HA2 0.861 4.825 3.960 0.006 0.000 0.213 19 G HA3 0.861 4.825 3.960 0.006 0.000 0.213 19 G C -0.291 174.684 174.900 0.125 0.000 1.406 19 G CA -0.396 44.739 45.100 0.059 0.000 1.049 19 G HN 1.359 nan 8.290 nan 0.000 0.573 20 Y N -3.317 116.961 120.300 -0.037 0.000 2.615 20 Y HA 0.664 5.217 4.550 0.004 0.000 0.341 20 Y C -0.215 175.657 175.900 -0.047 0.000 1.089 20 Y CA -1.305 56.773 58.100 -0.036 0.000 1.049 20 Y CB 0.722 39.164 38.460 -0.029 0.000 1.296 20 Y HN 0.406 nan 8.280 nan 0.000 0.470 21 T N 1.767 116.342 114.554 0.035 0.000 2.817 21 T HA 0.054 4.407 4.350 0.006 0.000 0.295 21 T C 0.817 175.488 174.700 -0.050 0.000 0.958 21 T CA -0.184 61.885 62.100 -0.052 0.000 1.157 21 T CB 0.226 69.109 68.868 0.023 0.000 0.898 21 T HN 0.911 nan 8.240 nan 0.000 0.536 22 c N 2.815 121.280 118.600 -0.226 0.000 2.429 22 c HA 0.307 4.881 4.570 0.006 0.000 0.277 22 c C 1.706 175.798 174.090 0.004 0.000 1.262 22 c CA 0.489 56.712 56.329 -0.176 0.000 1.733 22 c CB -1.651 40.708 42.510 -0.252 0.000 2.010 22 c HN 1.250 nan 8.230 nan 0.000 0.483 23 G N -0.683 108.109 108.800 -0.013 0.000 2.906 23 G HA2 0.395 4.359 3.960 0.006 0.000 0.686 23 G HA3 0.395 4.359 3.960 0.006 0.000 0.686 23 G C -0.461 174.436 174.900 -0.005 0.000 1.170 23 G CA -0.486 44.622 45.100 0.013 0.000 0.775 23 G HN 1.060 nan 8.290 nan 0.000 0.630 24 A N 1.511 124.340 122.820 0.014 0.000 2.545 24 A HA 0.523 4.847 4.320 0.006 0.000 0.253 24 A C 1.373 178.963 177.584 0.010 0.000 1.074 24 A CA 1.263 53.314 52.037 0.023 0.000 0.760 24 A CB -0.611 18.409 19.000 0.033 0.000 1.005 24 A HN 2.188 nan 8.150 nan 0.000 0.506 25 N N 0.320 119.023 118.700 0.005 0.000 2.741 25 N HA -0.227 4.517 4.740 0.006 0.000 0.251 25 N C 0.761 176.251 175.510 -0.032 0.000 1.112 25 N CA 1.224 54.269 53.050 -0.008 0.000 0.750 25 N CB -1.637 36.857 38.487 0.011 0.000 1.119 25 N HN 0.954 nan 8.380 nan 0.000 0.561 26 T N -4.163 110.362 114.554 -0.049 0.000 3.113 26 T HA 0.196 4.549 4.350 0.006 0.000 0.256 26 T C 0.581 175.221 174.700 -0.100 0.000 1.131 26 T CA 0.444 62.518 62.100 -0.044 0.000 1.074 26 T CB 0.451 69.308 68.868 -0.017 0.000 0.944 26 T HN 0.056 nan 8.240 nan 0.000 0.516 27 V N 3.617 123.405 119.914 -0.210 0.000 2.271 27 V HA 0.303 4.427 4.120 0.006 0.000 0.259 27 V C -1.719 174.035 176.094 -0.566 0.000 1.030 27 V CA -1.631 60.385 62.300 -0.472 0.000 0.957 27 V CB 1.172 32.684 31.823 -0.517 0.000 1.186 27 V HN 0.182 nan 8.190 nan 0.000 0.471 28 P HA -0.108 nan 4.420 nan 0.000 0.230 28 P C 0.927 178.187 177.300 -0.068 0.000 1.158 28 P CA 1.031 64.058 63.100 -0.122 0.000 0.769 28 P CB 0.054 31.761 31.700 0.012 0.000 0.807 29 Y N -1.465 118.862 120.300 0.045 0.000 2.462 29 Y HA 0.395 4.948 4.550 0.005 0.000 0.261 29 Y C 1.127 177.067 175.900 0.067 0.000 1.146 29 Y CA -1.086 57.047 58.100 0.055 0.000 1.283 29 Y CB -1.235 37.252 38.460 0.046 0.000 1.090 29 Y HN -0.160 nan 8.280 nan 0.000 0.526 30 Q N 2.933 122.573 119.800 -0.267 0.000 2.286 30 Q HA 0.402 4.745 4.340 0.006 0.000 0.267 30 Q C -0.435 175.648 176.000 0.138 0.000 1.028 30 Q CA -0.475 55.291 55.803 -0.063 0.000 0.901 30 Q CB 1.120 29.700 28.738 -0.262 0.000 1.183 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.188 121.230 119.914 0.214 0.000 2.881 31 V HA 0.802 4.926 4.120 0.006 0.000 0.316 31 V C -0.487 175.808 176.094 0.335 0.000 1.070 31 V CA -0.784 61.656 62.300 0.233 0.000 0.976 31 V CB 1.952 33.851 31.823 0.126 0.000 1.038 31 V HN 0.733 nan 8.190 nan 0.000 0.446 32 S N 2.903 118.706 115.700 0.171 0.000 2.451 32 S HA 0.680 5.154 4.470 0.006 0.000 0.301 32 S C -0.600 173.906 174.600 -0.156 0.000 1.116 32 S CA -0.742 57.489 58.200 0.052 0.000 1.093 32 S CB 0.424 63.440 63.200 -0.306 0.000 1.017 32 S HN 0.753 nan 8.310 nan 0.000 0.482 33 L N 5.457 126.449 121.223 -0.385 0.000 2.276 33 L HA 0.502 4.846 4.340 0.006 0.000 0.286 33 L C 0.719 177.160 176.870 -0.715 0.000 1.061 33 L CA -0.607 53.868 54.840 -0.609 0.000 0.807 33 L CB 0.762 42.247 42.059 -0.955 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 38 G N 0.544 109.039 108.800 -0.507 0.000 2.195 38 G HA2 -0.068 3.896 3.960 0.006 0.000 0.224 38 G HA3 -0.068 3.896 3.960 0.006 0.000 0.224 38 G C -0.195 174.627 174.900 -0.130 0.000 0.990 38 G CA 0.625 45.559 45.100 -0.276 0.000 0.639 38 G HN 1.959 nan 8.290 nan 0.000 0.514 39 Y N -2.718 117.561 120.300 -0.035 0.000 2.687 39 Y HA 0.647 5.200 4.550 0.006 0.000 0.338 39 Y C -0.405 175.510 175.900 0.026 0.000 1.189 39 Y CA -1.288 56.798 58.100 -0.024 0.000 1.097 39 Y CB 0.020 38.467 38.460 -0.021 0.000 1.342 39 Y HN 0.448 nan 8.280 nan 0.000 0.461 40 H N 2.420 121.519 119.070 0.047 0.000 2.886 40 H HA 0.303 4.862 4.556 0.006 0.000 0.329 40 H C -0.033 175.423 175.328 0.214 0.000 1.044 40 H CA 0.588 56.610 56.048 -0.044 0.000 1.456 40 H CB 0.536 30.212 29.762 -0.145 0.000 1.464 40 H HN 0.664 nan 8.280 nan 0.000 0.573 41 F N 0.948 120.560 119.950 -0.565 0.000 2.880 41 F HA 0.440 4.971 4.527 0.007 0.000 0.346 41 F C -0.604 174.975 175.800 -0.368 0.000 1.054 41 F CA -0.730 57.101 58.000 -0.282 0.000 1.151 41 F CB -0.013 38.983 39.000 -0.006 0.000 1.066 41 F HN 0.478 nan 8.300 nan 0.000 0.566 42 c N 0.640 118.508 118.600 -1.219 0.000 3.307 42 c HA 0.730 5.304 4.570 0.006 0.000 0.333 42 c C 0.645 174.522 174.090 -0.356 0.000 1.291 42 c CA -0.622 55.363 56.329 -0.574 0.000 1.273 42 c CB 1.124 43.352 42.510 -0.470 0.000 1.580 42 c HN 0.705 nan 8.230 nan 0.000 0.481 43 G N 0.128 108.944 108.800 0.027 0.000 2.535 43 G HA2 0.762 4.726 3.960 0.006 0.000 0.303 43 G HA3 0.762 4.726 3.960 0.006 0.000 0.303 43 G C -0.168 174.762 174.900 0.050 0.000 1.237 43 G CA 0.317 45.519 45.100 0.169 0.000 0.986 43 G HN 1.431 nan 8.290 nan 0.000 0.494 44 G N -1.797 107.069 108.800 0.110 0.000 2.608 44 G HA2 0.529 4.492 3.960 0.006 0.000 0.291 44 G HA3 0.529 4.492 3.960 0.006 0.000 0.291 44 G C -1.350 173.643 174.900 0.155 0.000 1.425 44 G CA -0.341 44.816 45.100 0.095 0.000 0.787 44 G HN 0.845 nan 8.290 nan 0.000 0.484 45 S N -0.488 115.310 115.700 0.164 0.000 2.561 45 S HA 0.490 4.963 4.470 0.006 0.000 0.303 45 S C -0.749 173.963 174.600 0.188 0.000 1.110 45 S CA -0.488 57.846 58.200 0.224 0.000 1.034 45 S CB 1.683 64.999 63.200 0.194 0.000 1.010 45 S HN 0.736 nan 8.310 nan 0.000 0.482 46 L N 4.913 126.265 121.223 0.214 0.000 2.361 46 L HA 0.431 4.775 4.340 0.006 0.000 0.278 46 L C 0.557 177.519 176.870 0.154 0.000 1.113 46 L CA 0.319 55.264 54.840 0.175 0.000 0.849 46 L CB 0.131 42.291 42.059 0.168 0.000 1.155 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 1.686 122.342 120.570 0.143 0.000 4.181 47 I HA 0.355 4.528 4.170 0.006 0.000 0.331 47 I C 0.322 176.500 176.117 0.102 0.000 1.312 47 I CA -0.156 61.204 61.300 0.099 0.000 1.146 47 I CB -0.295 37.750 38.000 0.074 0.000 1.074 47 I HN 0.723 nan 8.210 nan 0.000 0.402 48 N N 0.134 118.924 118.700 0.150 0.000 3.378 48 N HA 0.086 4.830 4.740 0.006 0.000 0.294 48 N C 0.298 175.892 175.510 0.140 0.000 1.544 48 N CA 0.044 53.176 53.050 0.137 0.000 0.872 48 N CB 0.802 39.372 38.487 0.139 0.000 1.670 48 N HN -0.065 nan 8.380 nan 0.000 0.551 49 S N -1.075 114.693 115.700 0.112 0.000 2.469 49 S HA -0.142 4.332 4.470 0.006 0.000 0.238 49 S C 0.965 175.594 174.600 0.049 0.000 0.998 49 S CA 1.057 59.302 58.200 0.075 0.000 0.957 49 S CB -0.428 62.806 63.200 0.056 0.000 0.764 49 S HN 0.617 nan 8.310 nan 0.000 0.514 50 Q N -1.334 118.508 119.800 0.070 0.000 2.164 50 Q HA 0.293 4.637 4.340 0.006 0.000 0.226 50 Q C -1.177 174.637 176.000 -0.310 0.000 0.813 50 Q CA -0.214 55.517 55.803 -0.121 0.000 0.978 50 Q CB 0.654 29.287 28.738 -0.176 0.000 1.149 50 Q HN 0.619 nan 8.270 nan 0.000 0.489 51 W N 0.419 121.723 121.300 0.007 0.000 2.883 51 W HA 0.543 5.206 4.660 0.006 0.000 0.335 51 W C -0.907 175.622 176.519 0.017 0.000 1.083 51 W CA -0.635 56.710 57.345 0.001 0.000 1.233 51 W CB 1.537 30.984 29.460 -0.023 0.000 1.412 51 W HN -0.347 nan 8.180 nan 0.000 0.490 52 V N 3.679 123.755 119.914 0.270 0.000 2.604 52 V HA 0.551 4.675 4.120 0.006 0.000 0.305 52 V C -0.485 175.734 176.094 0.207 0.000 1.043 52 V CA -1.100 61.313 62.300 0.190 0.000 0.888 52 V CB 1.770 33.659 31.823 0.111 0.000 0.995 52 V HN 0.282 nan 8.190 nan 0.000 0.429 53 V N 3.381 123.393 119.914 0.164 0.000 2.472 53 V HA 0.759 4.883 4.120 0.006 0.000 0.290 53 V C 0.177 176.338 176.094 0.112 0.000 1.037 53 V CA 0.029 62.417 62.300 0.147 0.000 0.908 53 V CB 1.492 33.394 31.823 0.132 0.000 0.985 53 V HN 0.942 nan 8.190 nan 0.000 0.454 54 S N 2.363 118.117 115.700 0.089 0.000 2.903 54 S HA 0.870 5.344 4.470 0.006 0.000 0.314 54 S C -0.563 174.027 174.600 -0.016 0.000 1.177 54 S CA 0.058 58.278 58.200 0.033 0.000 0.859 54 S CB 1.727 64.932 63.200 0.009 0.000 1.265 54 S HN 1.177 nan 8.310 nan 0.000 0.584 55 A N 0.660 123.417 122.820 -0.104 0.000 2.327 55 A HA 0.725 5.048 4.320 0.006 0.000 0.283 55 A C 1.207 178.639 177.584 -0.254 0.000 1.127 55 A CA 0.182 52.103 52.037 -0.195 0.000 0.810 55 A CB 0.310 19.097 19.000 -0.356 0.000 1.066 55 A HN 1.337 nan 8.150 nan 0.000 0.492 56 A N 1.160 123.765 122.820 -0.357 0.000 1.978 56 A HA -0.178 4.146 4.320 0.006 0.000 0.220 56 A C 1.757 179.089 177.584 -0.420 0.000 1.170 56 A CA 1.817 53.517 52.037 -0.561 0.000 0.636 56 A CB -1.016 17.178 19.000 -1.342 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -2.199 116.718 119.070 -0.254 0.000 2.559 57 H HA -0.015 4.544 4.556 0.005 0.000 0.273 57 H C 1.287 176.683 175.328 0.113 0.000 1.000 57 H CA 1.201 57.278 56.048 0.048 0.000 1.195 57 H CB -0.549 29.305 29.762 0.154 0.000 1.368 57 H HN 0.409 nan 8.280 nan 0.000 0.592 58 c N 0.975 119.456 118.600 -0.198 0.000 2.626 58 c HA 0.068 4.641 4.570 0.006 0.000 0.266 58 c C 0.931 175.120 174.090 0.165 0.000 1.317 58 c CA -0.644 55.709 56.329 0.040 0.000 1.716 58 c CB -2.155 40.334 42.510 -0.035 0.000 1.819 58 c HN 0.596 nan 8.230 nan 0.000 0.578 59 Y N 4.094 124.409 120.300 0.024 0.000 2.717 59 Y HA 0.261 4.814 4.550 0.006 0.000 0.330 59 Y C 0.461 176.362 175.900 0.002 0.000 1.217 59 Y CA 0.729 58.848 58.100 0.031 0.000 1.506 59 Y CB 0.008 38.475 38.460 0.011 0.000 1.268 59 Y HN 0.478 nan 8.280 nan 0.000 0.561 60 K N 3.064 122.753 120.400 -1.185 0.000 2.597 60 K HA 0.534 4.858 4.320 0.006 0.000 0.282 60 K C -1.224 174.824 176.600 -0.921 0.000 0.975 60 K CA -0.731 54.840 56.287 -1.193 0.000 0.867 60 K CB 0.877 32.945 32.500 -0.720 0.000 1.465 60 K HN 0.577 nan 8.250 nan 0.000 0.417 61 S N -0.205 115.149 115.700 -0.577 0.000 2.614 61 S HA 0.511 4.985 4.470 0.006 0.000 0.265 61 S C 0.984 175.464 174.600 -0.201 0.000 1.303 61 S CA 0.172 58.228 58.200 -0.240 0.000 1.000 61 S CB 0.602 63.755 63.200 -0.079 0.000 0.935 61 S HN 1.683 nan 8.310 nan 0.000 0.551 62 G N 0.450 109.180 108.800 -0.116 0.000 2.221 62 G HA2 -0.216 3.748 3.960 0.006 0.000 0.265 62 G HA3 -0.216 3.748 3.960 0.006 0.000 0.265 62 G C -0.112 174.720 174.900 -0.113 0.000 1.041 62 G CA 0.092 45.128 45.100 -0.107 0.000 0.807 62 G HN 0.798 nan 8.290 nan 0.000 0.502 63 I N 0.158 120.680 120.570 -0.081 0.000 2.496 63 I HA 0.228 4.402 4.170 0.006 0.000 0.285 63 I C 0.779 176.862 176.117 -0.057 0.000 1.080 63 I CA -0.010 61.275 61.300 -0.024 0.000 1.404 63 I CB 1.363 39.387 38.000 0.040 0.000 1.403 63 I HN 0.286 nan 8.210 nan 0.000 0.539 64 Q N 5.824 125.572 119.800 -0.086 0.000 2.307 64 Q HA 0.418 4.761 4.340 0.006 0.000 0.262 64 Q C -1.421 174.496 176.000 -0.138 0.000 0.961 64 Q CA -0.696 55.037 55.803 -0.118 0.000 0.882 64 Q CB 1.913 30.543 28.738 -0.180 0.000 1.264 64 Q HN 0.480 nan 8.270 nan 0.000 0.446 65 V N 5.106 124.967 119.914 -0.089 0.000 2.461 65 V HA 0.363 4.487 4.120 0.006 0.000 0.275 65 V C -0.042 176.026 176.094 -0.043 0.000 1.047 65 V CA -0.249 62.008 62.300 -0.071 0.000 0.955 65 V CB 1.192 32.998 31.823 -0.028 0.000 0.988 65 V HN 0.726 nan 8.190 nan 0.000 0.471 66 R N 5.124 125.584 120.500 -0.066 0.000 2.288 66 R HA 0.608 4.952 4.340 0.006 0.000 0.326 66 R C -1.169 175.191 176.300 0.100 0.000 0.959 66 R CA -0.567 55.544 56.100 0.019 0.000 0.834 66 R CB 1.229 31.404 30.300 -0.209 0.000 1.157 66 R HN 0.508 nan 8.270 nan 0.000 0.470 70 E N 0.606 120.912 120.200 0.176 0.000 2.331 70 E HA 0.357 4.710 4.350 0.006 0.000 0.272 70 E C 0.096 176.886 176.600 0.316 0.000 1.036 70 E CA -0.171 56.345 56.400 0.194 0.000 0.864 70 E CB 2.522 32.259 29.700 0.061 0.000 1.035 70 E HN 0.217 nan 8.360 nan 0.000 0.408 71 D N 1.171 121.716 120.400 0.242 0.000 3.061 71 D HA -0.067 4.577 4.640 0.006 0.000 0.243 71 D C 0.021 176.527 176.300 0.344 0.000 1.572 71 D CA -0.061 54.117 54.000 0.297 0.000 1.269 71 D CB 0.223 41.112 40.800 0.148 0.000 1.023 71 D HN 0.230 nan 8.370 nan 0.000 0.280 72 N N 1.170 119.971 118.700 0.169 0.000 2.405 72 N HA 0.042 4.786 4.740 0.006 0.000 0.260 72 N C 1.133 176.634 175.510 -0.016 0.000 1.152 72 N CA -0.003 53.111 53.050 0.107 0.000 0.948 72 N CB 0.474 39.002 38.487 0.069 0.000 1.111 72 N HN 0.422 nan 8.380 nan 0.000 0.485 73 I N 0.443 120.897 120.570 -0.192 0.000 3.444 73 I HA 0.024 4.198 4.170 0.006 0.000 0.287 73 I C 0.724 176.736 176.117 -0.176 0.000 1.302 73 I CA 0.642 61.722 61.300 -0.367 0.000 1.368 73 I CB -0.154 37.353 38.000 -0.821 0.000 1.048 73 I HN 0.371 nan 8.210 nan 0.000 0.487 74 N N 0.482 119.132 118.700 -0.082 0.000 2.236 74 N HA 0.225 4.969 4.740 0.006 0.000 0.196 74 N C -0.452 175.060 175.510 0.002 0.000 1.114 74 N CA -0.011 53.020 53.050 -0.031 0.000 0.859 74 N CB 1.389 39.870 38.487 -0.010 0.000 0.982 74 N HN 0.127 nan 8.380 nan 0.000 0.493 75 V N 1.625 121.546 119.914 0.012 0.000 2.686 75 V HA 0.243 4.367 4.120 0.006 0.000 0.306 75 V C -0.042 176.074 176.094 0.037 0.000 1.065 75 V CA -0.795 61.520 62.300 0.026 0.000 0.894 75 V CB 2.504 34.342 31.823 0.024 0.000 1.004 75 V HN -0.247 nan 8.190 nan 0.000 0.424 76 V N 4.297 124.233 119.914 0.036 0.000 2.415 76 V HA 0.179 4.303 4.120 0.006 0.000 0.267 76 V C 0.971 177.064 176.094 -0.001 0.000 1.042 76 V CA 0.373 62.683 62.300 0.016 0.000 1.000 76 V CB 0.619 32.435 31.823 -0.011 0.000 1.015 76 V HN 1.035 nan 8.190 nan 0.000 0.478 77 E N 3.376 123.575 120.200 -0.002 0.000 2.473 77 E HA 0.290 4.644 4.350 0.006 0.000 0.204 77 E C 1.552 178.144 176.600 -0.013 0.000 0.994 77 E CA 0.628 57.029 56.400 0.001 0.000 0.945 77 E CB 0.895 30.608 29.700 0.020 0.000 0.990 77 E HN 1.013 nan 8.360 nan 0.000 0.493 78 G N 1.587 110.365 108.800 -0.036 0.000 2.229 78 G HA2 -0.200 3.763 3.960 0.006 0.000 0.189 78 G HA3 -0.200 3.763 3.960 0.006 0.000 0.189 78 G C 0.508 175.377 174.900 -0.051 0.000 1.000 78 G CA -0.051 45.020 45.100 -0.049 0.000 0.663 78 G HN 0.212 nan 8.290 nan 0.000 0.493 79 N N 0.317 118.995 118.700 -0.038 0.000 2.177 79 N HA 0.315 5.059 4.740 0.006 0.000 0.218 79 N C 0.039 175.528 175.510 -0.034 0.000 1.182 79 N CA -0.213 52.821 53.050 -0.026 0.000 0.882 79 N CB 0.653 39.141 38.487 0.001 0.000 1.052 79 N HN 0.417 nan 8.380 nan 0.000 0.519 80 E N 1.157 121.309 120.200 -0.080 0.000 2.383 80 E HA 0.149 4.503 4.350 0.006 0.000 0.264 80 E C -0.361 176.141 176.600 -0.165 0.000 1.050 80 E CA 0.400 56.740 56.400 -0.100 0.000 0.896 80 E CB 0.647 30.194 29.700 -0.254 0.000 0.982 80 E HN 0.134 nan 8.360 nan 0.000 0.424 81 Q N 1.892 121.672 119.800 -0.034 0.000 2.321 81 Q HA 0.393 4.737 4.340 0.006 0.000 0.270 81 Q C -1.018 175.113 176.000 0.217 0.000 1.032 81 Q CA -0.294 55.498 55.803 -0.019 0.000 0.784 81 Q CB 1.650 30.399 28.738 0.019 0.000 1.264 81 Q HN 0.493 nan 8.270 nan 0.000 0.448 82 F N 3.766 123.696 119.950 -0.032 0.000 2.411 82 F HA 0.568 5.098 4.527 0.006 0.000 0.352 82 F C 0.056 175.832 175.800 -0.041 0.000 1.123 82 F CA -0.977 56.998 58.000 -0.042 0.000 1.044 82 F CB 1.079 40.051 39.000 -0.046 0.000 1.135 82 F HN 0.285 nan 8.300 nan 0.000 0.461 83 I N 2.438 123.088 120.570 0.132 0.000 2.512 83 I HA 0.163 4.337 4.170 0.006 0.000 0.287 83 I C -0.385 175.730 176.117 -0.003 0.000 1.069 83 I CA -0.495 60.832 61.300 0.045 0.000 1.056 83 I CB 2.125 40.135 38.000 0.016 0.000 1.229 83 I HN 0.422 nan 8.210 nan 0.000 0.429 84 S N 3.823 119.513 115.700 -0.016 0.000 2.572 84 S HA 0.429 4.903 4.470 0.006 0.000 0.279 84 S C 0.426 174.989 174.600 -0.061 0.000 1.341 84 S CA -0.623 57.551 58.200 -0.042 0.000 1.043 84 S CB 1.120 64.298 63.200 -0.038 0.000 0.887 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 2.062 124.843 122.820 -0.065 0.000 2.440 85 A HA 0.370 4.693 4.320 0.006 0.000 0.251 85 A C 1.258 178.794 177.584 -0.081 0.000 1.089 85 A CA -0.182 51.806 52.037 -0.082 0.000 0.779 85 A CB 0.096 19.065 19.000 -0.052 0.000 1.022 85 A HN 0.919 nan 8.150 nan 0.000 0.492 86 S N 1.126 116.754 115.700 -0.119 0.000 2.470 86 S HA 0.185 4.659 4.470 0.006 0.000 0.222 86 S C 0.448 175.007 174.600 -0.069 0.000 1.024 86 S CA 0.580 58.722 58.200 -0.095 0.000 0.931 86 S CB -0.273 62.853 63.200 -0.124 0.000 0.791 86 S HN 0.932 nan 8.310 nan 0.000 0.513 87 K N 0.614 120.963 120.400 -0.086 0.000 2.587 87 K HA 0.552 4.875 4.320 0.006 0.000 0.276 87 K C -1.543 175.075 176.600 0.031 0.000 0.956 87 K CA -0.674 55.607 56.287 -0.010 0.000 0.857 87 K CB 1.402 33.904 32.500 0.003 0.000 1.431 87 K HN 0.116 nan 8.250 nan 0.000 0.420 88 S N 1.555 117.332 115.700 0.128 0.000 2.542 88 S HA 0.719 5.193 4.470 0.006 0.000 0.293 88 S C -0.458 174.266 174.600 0.207 0.000 1.089 88 S CA -0.861 57.459 58.200 0.200 0.000 0.961 88 S CB 0.827 64.204 63.200 0.295 0.000 1.062 88 S HN 0.584 nan 8.310 nan 0.000 0.483 89 I N 2.460 123.180 120.570 0.251 0.000 2.468 89 I HA 0.329 4.502 4.170 0.006 0.000 0.284 89 I C -0.854 175.441 176.117 0.297 0.000 1.038 89 I CA -0.941 60.508 61.300 0.249 0.000 1.083 89 I CB 1.947 40.109 38.000 0.270 0.000 1.223 89 I HN 0.426 nan 8.210 nan 0.000 0.443 90 V N 5.296 125.310 119.914 0.167 0.000 2.607 90 V HA 0.131 4.254 4.120 0.006 0.000 0.289 90 V C 0.654 176.828 176.094 0.132 0.000 1.053 90 V CA -0.429 61.935 62.300 0.107 0.000 0.996 90 V CB 1.128 32.928 31.823 -0.039 0.000 0.995 90 V HN 0.612 nan 8.190 nan 0.000 0.476 91 H N 7.810 126.812 119.070 -0.114 0.000 3.064 91 H HA -0.001 4.560 4.556 0.008 0.000 0.329 91 H C -1.421 173.793 175.328 -0.189 0.000 1.020 91 H CA -0.742 55.022 56.048 -0.473 0.000 1.402 91 H CB 1.533 30.885 29.762 -0.683 0.000 1.379 91 H HN 0.416 nan 8.280 nan 0.000 0.594 92 P HA -0.105 nan 4.420 nan 0.000 0.218 92 P C 0.630 177.924 177.300 -0.010 0.000 1.146 92 P CA 1.077 64.048 63.100 -0.215 0.000 0.813 92 P CB 0.381 31.915 31.700 -0.277 0.000 0.778 93 S N -2.111 113.718 115.700 0.216 0.000 2.602 93 S HA 0.104 4.577 4.470 0.006 0.000 0.240 93 S C 0.205 174.914 174.600 0.181 0.000 0.992 93 S CA -0.660 57.660 58.200 0.201 0.000 0.971 93 S CB -0.829 62.493 63.200 0.203 0.000 0.855 93 S HN 0.191 nan 8.310 nan 0.000 0.481 94 Y N 3.541 123.885 120.300 0.073 0.000 2.632 94 Y HA 0.134 4.687 4.550 0.005 0.000 0.329 94 Y C 0.230 176.124 175.900 -0.011 0.000 1.174 94 Y CA 0.113 58.213 58.100 -0.000 0.000 1.469 94 Y CB 0.306 38.766 38.460 -0.000 0.000 1.242 94 Y HN 0.096 nan 8.280 nan 0.000 0.540 95 N N 3.903 122.251 118.700 -0.588 0.000 2.443 95 N HA 0.055 4.798 4.740 0.006 0.000 0.269 95 N C 0.058 175.019 175.510 -0.914 0.000 0.985 95 N CA 0.086 52.766 53.050 -0.616 0.000 0.921 95 N CB 1.637 39.951 38.487 -0.288 0.000 1.195 95 N HN 0.818 nan 8.380 nan 0.000 0.492 96 S N 2.710 117.870 115.700 -0.902 0.000 2.489 96 S HA -0.021 4.453 4.470 0.006 0.000 0.228 96 S C 1.100 175.522 174.600 -0.298 0.000 0.995 96 S CA 0.507 58.354 58.200 -0.589 0.000 0.934 96 S CB -0.183 62.867 63.200 -0.249 0.000 0.771 96 S HN 0.654 nan 8.310 nan 0.000 0.522 97 N N 1.476 120.004 118.700 -0.286 0.000 2.207 97 N HA -0.035 4.709 4.740 0.006 0.000 0.182 97 N C 1.698 177.045 175.510 -0.271 0.000 1.020 97 N CA 1.524 54.439 53.050 -0.225 0.000 0.858 97 N CB -0.122 38.260 38.487 -0.176 0.000 0.991 97 N HN 0.692 nan 8.380 nan 0.000 0.427 98 T N -1.661 112.726 114.554 -0.279 0.000 3.022 98 T HA 0.266 4.620 4.350 0.006 0.000 0.250 98 T C 0.902 175.394 174.700 -0.348 0.000 1.060 98 T CA -0.179 61.743 62.100 -0.297 0.000 1.013 98 T CB 0.040 68.793 68.868 -0.191 0.000 0.982 98 T HN 0.140 nan 8.240 nan 0.000 0.508 99 L N 0.041 121.101 121.223 -0.272 0.000 4.429 99 L HA -0.178 4.165 4.340 0.006 0.000 0.422 99 L C 0.154 177.062 176.870 0.063 0.000 1.149 99 L CA 0.147 54.945 54.840 -0.070 0.000 0.972 99 L CB -2.336 39.602 42.059 -0.202 0.000 2.059 99 L HN 0.380 nan 8.230 nan 0.000 0.870 100 N N 2.236 120.926 118.700 -0.017 0.000 2.483 100 N HA 0.081 4.825 4.740 0.006 0.000 0.264 100 N C 0.682 176.251 175.510 0.099 0.000 1.197 100 N CA 0.715 53.793 53.050 0.047 0.000 0.927 100 N CB 0.253 38.738 38.487 -0.003 0.000 1.065 100 N HN 0.249 nan 8.380 nan 0.000 0.461 101 N N 1.156 119.906 118.700 0.085 0.000 2.756 101 N HA -0.218 4.526 4.740 0.006 0.000 0.248 101 N C -1.313 174.164 175.510 -0.054 0.000 1.062 101 N CA 0.402 53.393 53.050 -0.097 0.000 0.696 101 N CB -1.082 37.250 38.487 -0.259 0.000 0.946 101 N HN 0.646 nan 8.380 nan 0.000 0.548 102 D N 1.359 121.771 120.400 0.020 0.000 2.608 102 D HA 0.421 5.065 4.640 0.006 0.000 0.224 102 D C 0.002 176.187 176.300 -0.192 0.000 1.123 102 D CA 0.045 54.041 54.000 -0.006 0.000 1.030 102 D CB -0.216 40.706 40.800 0.203 0.000 1.093 102 D HN 0.514 nan 8.370 nan 0.000 0.497 103 I N 2.308 122.688 120.570 -0.317 0.000 2.752 103 I HA 0.419 4.593 4.170 0.006 0.000 0.295 103 I C -1.566 174.502 176.117 -0.082 0.000 1.219 103 I CA -0.904 60.253 61.300 -0.239 0.000 1.030 103 I CB 1.446 39.169 38.000 -0.461 0.000 1.259 103 I HN 0.184 nan 8.210 nan 0.000 0.423 104 M N 6.669 126.317 119.600 0.081 0.000 2.470 104 M HA 0.563 5.047 4.480 0.006 0.000 0.285 104 M C -2.288 174.178 176.300 0.277 0.000 1.213 104 M CA -0.776 54.660 55.300 0.226 0.000 0.901 104 M CB 2.269 34.937 32.600 0.114 0.000 1.718 104 M HN 0.402 nan 8.290 nan 0.000 0.469 105 L N 3.256 124.681 121.223 0.338 0.000 2.322 105 L HA 0.686 5.029 4.340 0.006 0.000 0.279 105 L C -0.996 176.092 176.870 0.364 0.000 1.036 105 L CA -0.709 54.323 54.840 0.321 0.000 0.807 105 L CB 1.936 44.109 42.059 0.192 0.000 1.226 105 L HN 0.700 nan 8.230 nan 0.000 0.433 106 I N 3.153 123.915 120.570 0.319 0.000 2.418 106 I HA 0.322 4.496 4.170 0.006 0.000 0.287 106 I C -0.300 175.747 176.117 -0.117 0.000 1.008 106 I CA -0.579 60.794 61.300 0.121 0.000 1.104 106 I CB 1.939 39.982 38.000 0.072 0.000 1.264 106 I HN 0.497 nan 8.210 nan 0.000 0.438 107 K N 6.815 126.915 120.400 -0.500 0.000 2.172 107 K HA 0.574 4.898 4.320 0.006 0.000 0.276 107 K C -0.908 175.386 176.600 -0.509 0.000 1.013 107 K CA -0.580 55.078 56.287 -1.049 0.000 0.913 107 K CB 1.062 32.698 32.500 -1.439 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.720 125.674 121.223 -0.447 0.000 2.371 108 L HA 0.183 4.527 4.340 0.006 0.000 0.272 108 L C 1.363 178.105 176.870 -0.213 0.000 1.124 108 L CA -0.276 54.421 54.840 -0.238 0.000 0.816 108 L CB 0.973 42.937 42.059 -0.159 0.000 1.129 108 L HN 0.729 nan 8.230 nan 0.000 0.448 109 K N 0.810 121.130 120.400 -0.135 0.000 2.209 109 K HA -0.076 4.248 4.320 0.006 0.000 0.204 109 K C 0.518 177.067 176.600 -0.084 0.000 1.048 109 K CA 1.024 57.249 56.287 -0.102 0.000 0.940 109 K CB 0.097 32.557 32.500 -0.066 0.000 0.729 109 K HN 0.775 nan 8.250 nan 0.000 0.451 110 S N -1.053 114.602 115.700 -0.074 0.000 2.595 110 S HA 0.637 5.111 4.470 0.006 0.000 0.281 110 S C -0.814 173.755 174.600 -0.051 0.000 1.117 110 S CA -1.202 56.966 58.200 -0.052 0.000 0.873 110 S CB 2.047 65.228 63.200 -0.031 0.000 1.108 110 S HN 0.101 nan 8.310 nan 0.000 0.477 111 A N 1.270 124.070 122.820 -0.033 0.000 2.450 111 A HA 0.672 4.996 4.320 0.006 0.000 0.255 111 A C 0.805 178.386 177.584 -0.005 0.000 1.096 111 A CA -0.076 51.950 52.037 -0.018 0.000 0.778 111 A CB -0.679 18.321 19.000 -0.001 0.000 1.031 111 A HN 1.673 nan 8.150 nan 0.000 0.494 112 A N 2.575 125.398 122.820 0.005 0.000 2.483 112 A HA 0.447 4.771 4.320 0.006 0.000 0.238 112 A C 0.879 178.474 177.584 0.020 0.000 1.070 112 A CA 0.465 52.512 52.037 0.018 0.000 0.770 112 A CB 0.016 19.036 19.000 0.034 0.000 1.008 112 A HN 1.336 nan 8.150 nan 0.000 0.497 113 S N 1.643 117.353 115.700 0.016 0.000 2.448 113 S HA 0.456 4.930 4.470 0.006 0.000 0.279 113 S C -0.309 174.305 174.600 0.023 0.000 1.195 113 S CA -0.482 57.727 58.200 0.014 0.000 1.051 113 S CB -0.703 62.500 63.200 0.004 0.000 0.948 113 S HN 0.472 nan 8.310 nan 0.000 0.493 114 L N 6.173 127.412 121.223 0.028 0.000 2.275 114 L HA 0.576 4.920 4.340 0.006 0.000 0.288 114 L C 0.731 177.619 176.870 0.029 0.000 1.046 114 L CA -0.452 54.410 54.840 0.035 0.000 0.805 114 L CB 0.909 42.994 42.059 0.043 0.000 1.193 114 L HN 0.750 nan 8.230 nan 0.000 0.426 115 N N 0.087 118.806 118.700 0.031 0.000 3.635 115 N HA 0.145 4.889 4.740 0.006 0.000 0.347 115 N C 0.343 175.873 175.510 0.033 0.000 1.596 115 N CA -0.653 52.415 53.050 0.029 0.000 0.778 115 N CB 1.413 39.912 38.487 0.021 0.000 2.436 115 N HN 0.356 nan 8.380 nan 0.000 0.569 116 S N 0.371 116.088 115.700 0.028 0.000 2.419 116 S HA -0.036 4.438 4.470 0.006 0.000 0.233 116 S C 1.450 176.068 174.600 0.031 0.000 1.016 116 S CA 1.233 59.452 58.200 0.031 0.000 0.974 116 S CB -0.173 63.043 63.200 0.026 0.000 0.786 116 S HN 0.310 nan 8.310 nan 0.000 0.492 117 R N 0.064 120.579 120.500 0.025 0.000 2.246 117 R HA 0.169 4.513 4.340 0.006 0.000 0.199 117 R C -0.376 175.940 176.300 0.026 0.000 0.984 117 R CA 0.427 56.539 56.100 0.020 0.000 1.015 117 R CB 0.347 30.657 30.300 0.017 0.000 0.930 117 R HN 0.154 nan 8.270 nan 0.000 0.475 118 V N 1.042 120.978 119.914 0.037 0.000 2.482 118 V HA 0.636 4.760 4.120 0.006 0.000 0.295 118 V C -0.726 175.408 176.094 0.068 0.000 1.026 118 V CA -0.800 61.531 62.300 0.052 0.000 0.856 118 V CB 1.487 33.340 31.823 0.049 0.000 1.001 118 V HN 0.200 nan 8.190 nan 0.000 0.424 119 A N 3.388 126.268 122.820 0.098 0.000 2.549 119 A HA 0.882 5.205 4.320 0.006 0.000 0.297 119 A C -0.152 177.530 177.584 0.164 0.000 1.061 119 A CA -0.396 51.710 52.037 0.116 0.000 0.690 119 A CB 1.940 21.011 19.000 0.119 0.000 1.287 119 A HN 0.991 nan 8.150 nan 0.000 0.402 120 S N 0.476 116.253 115.700 0.129 0.000 2.603 120 S HA 0.609 5.083 4.470 0.006 0.000 0.268 120 S C -0.085 174.574 174.600 0.099 0.000 1.317 120 S CA -0.254 58.021 58.200 0.126 0.000 1.012 120 S CB 0.844 64.097 63.200 0.088 0.000 0.926 120 S HN 1.233 nan 8.310 nan 0.000 0.539 121 I N 1.436 122.020 120.570 0.024 0.000 2.412 121 I HA 0.392 4.566 4.170 0.006 0.000 0.296 121 I C -0.020 176.040 176.117 -0.096 0.000 0.987 121 I CA -0.163 61.043 61.300 -0.156 0.000 1.180 121 I CB 1.568 39.219 38.000 -0.582 0.000 1.340 121 I HN 0.786 nan 8.210 nan 0.000 0.455 122 S N 6.907 122.555 115.700 -0.088 0.000 2.560 122 S HA 0.314 4.788 4.470 0.006 0.000 0.284 122 S C 0.055 174.622 174.600 -0.056 0.000 1.327 122 S CA -0.408 57.760 58.200 -0.053 0.000 1.055 122 S CB 0.088 63.262 63.200 -0.044 0.000 0.868 122 S HN 0.472 nan 8.310 nan 0.000 0.506 123 L N 4.551 125.758 121.223 -0.027 0.000 2.452 123 L HA 0.304 4.648 4.340 0.006 0.000 0.267 123 L C -1.805 175.058 176.870 -0.012 0.000 1.188 123 L CA -1.893 52.941 54.840 -0.008 0.000 0.821 123 L CB 0.028 42.092 42.059 0.007 0.000 1.102 123 L HN 0.386 nan 8.230 nan 0.000 0.470 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -0.600 176.696 177.300 -0.006 0.000 1.231 124 P CA -0.366 62.727 63.100 -0.011 0.000 0.790 124 P CB 0.813 32.508 31.700 -0.009 0.000 0.951 128 c N 2.504 121.071 118.600 -0.054 0.000 2.644 128 c HA 0.750 5.323 4.570 0.006 0.000 0.417 128 c C 1.563 175.584 174.090 -0.116 0.000 1.304 128 c CA 0.320 56.599 56.329 -0.084 0.000 2.035 128 c CB -0.562 41.902 42.510 -0.076 0.000 2.673 128 c HN 1.113 nan 8.230 nan 0.000 0.602 129 A N 3.587 126.300 122.820 -0.180 0.000 2.304 129 A HA 0.590 4.914 4.320 0.006 0.000 0.271 129 A C 0.445 177.908 177.584 -0.202 0.000 1.091 129 A CA -0.076 51.846 52.037 -0.192 0.000 0.812 129 A CB 0.284 19.137 19.000 -0.245 0.000 1.056 129 A HN 0.893 nan 8.150 nan 0.000 0.489 133 G N 0.721 109.482 108.800 -0.064 0.000 2.258 133 G HA2 -0.091 3.873 3.960 0.006 0.000 0.233 133 G HA3 -0.091 3.873 3.960 0.006 0.000 0.233 133 G C 0.542 175.407 174.900 -0.059 0.000 1.006 133 G CA 0.535 45.602 45.100 -0.054 0.000 0.620 133 G HN 1.718 nan 8.290 nan 0.000 0.511 134 T N 3.446 117.954 114.554 -0.077 0.000 2.888 134 T HA 0.426 4.780 4.350 0.006 0.000 0.301 134 T C 0.332 174.991 174.700 -0.069 0.000 1.001 134 T CA 0.196 62.252 62.100 -0.075 0.000 1.147 134 T CB 1.160 69.967 68.868 -0.101 0.000 0.931 134 T HN 0.295 nan 8.240 nan 0.000 0.541 135 Q N 1.645 121.418 119.800 -0.044 0.000 2.288 135 Q HA 0.372 4.716 4.340 0.006 0.000 0.254 135 Q C -0.399 175.585 176.000 -0.026 0.000 0.932 135 Q CA -0.107 55.680 55.803 -0.027 0.000 0.902 135 Q CB 1.088 29.827 28.738 0.001 0.000 1.203 135 Q HN 0.725 nan 8.270 nan 0.000 0.415 136 c N 1.735 120.323 118.600 -0.020 0.000 2.971 136 c HA 0.638 5.211 4.570 0.006 0.000 0.310 136 c C -0.563 173.537 174.090 0.017 0.000 1.285 136 c CA -0.872 55.447 56.329 -0.017 0.000 1.593 136 c CB 1.534 44.014 42.510 -0.050 0.000 2.076 136 c HN 0.773 nan 8.230 nan 0.000 0.472 137 L N 2.208 123.450 121.223 0.031 0.000 2.305 137 L HA 0.727 5.070 4.340 0.006 0.000 0.284 137 L C -0.865 176.022 176.870 0.028 0.000 1.013 137 L CA 0.008 54.883 54.840 0.057 0.000 0.819 137 L CB 0.419 42.536 42.059 0.097 0.000 1.227 137 L HN 0.577 nan 8.230 nan 0.000 0.417 138 I N 4.226 124.794 120.570 -0.002 0.000 2.441 138 I HA 0.653 4.827 4.170 0.006 0.000 0.295 138 I C -0.267 175.816 176.117 -0.057 0.000 0.994 138 I CA -0.359 60.928 61.300 -0.022 0.000 1.144 138 I CB 1.958 39.939 38.000 -0.032 0.000 1.314 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 3.208 118.866 115.700 -0.069 0.000 2.579 139 S HA 1.003 5.477 4.470 0.006 0.000 0.272 139 S C -0.555 173.917 174.600 -0.214 0.000 1.141 139 S CA -0.702 57.379 58.200 -0.198 0.000 0.843 139 S CB 2.473 65.514 63.200 -0.266 0.000 1.122 139 S HN 1.146 nan 8.310 nan 0.000 0.468 140 G N -0.342 108.227 108.800 -0.386 0.000 2.316 140 G HA2 0.381 4.344 3.960 0.006 0.000 0.296 140 G HA3 0.381 4.344 3.960 0.006 0.000 0.296 140 G C -1.466 173.169 174.900 -0.442 0.000 1.399 140 G CA -0.786 44.106 45.100 -0.348 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.202 122.452 121.300 -0.084 0.000 3.067 141 W HA 0.402 5.068 4.660 0.010 0.000 0.417 141 W C 1.053 177.582 176.519 0.017 0.000 1.029 141 W CA -0.112 57.141 57.345 -0.154 0.000 1.992 141 W CB 0.878 30.040 29.460 -0.496 0.000 1.122 141 W HN 0.814 nan 8.180 nan 0.000 0.681 142 G N 1.162 110.098 108.800 0.227 0.000 2.621 142 G HA2 -0.060 3.904 3.960 0.006 0.000 0.271 142 G HA3 -0.060 3.904 3.960 0.006 0.000 0.271 142 G C 0.095 174.908 174.900 -0.145 0.000 1.236 142 G CA -0.405 44.820 45.100 0.208 0.000 0.958 142 G HN -0.053 nan 8.290 nan 0.000 0.512 143 N N -0.819 117.579 118.700 -0.504 0.000 2.353 143 N HA -0.033 4.711 4.740 0.006 0.000 0.248 143 N C 1.500 176.831 175.510 -0.298 0.000 1.240 143 N CA 0.850 53.454 53.050 -0.744 0.000 0.862 143 N CB 0.876 39.027 38.487 -0.559 0.000 1.086 143 N HN 0.482 nan 8.380 nan 0.000 0.453 144 T N -0.907 113.503 114.554 -0.240 0.000 3.069 144 T HA 0.240 4.593 4.350 0.006 0.000 0.252 144 T C 0.177 174.829 174.700 -0.081 0.000 1.053 144 T CA -0.012 62.018 62.100 -0.117 0.000 0.964 144 T CB 0.221 69.041 68.868 -0.080 0.000 1.005 144 T HN 0.181 nan 8.240 nan 0.000 0.532 145 K N 1.973 122.316 120.400 -0.094 0.000 2.221 145 K HA 0.477 4.800 4.320 0.006 0.000 0.258 145 K C 1.005 177.584 176.600 -0.034 0.000 0.944 145 K CA -0.273 55.984 56.287 -0.050 0.000 0.823 145 K CB 1.938 34.415 32.500 -0.039 0.000 1.113 145 K HN 0.224 nan 8.250 nan 0.000 0.431 146 S N -0.087 115.605 115.700 -0.012 0.000 2.446 146 S HA 0.058 4.531 4.470 0.006 0.000 0.225 146 S C 0.589 175.195 174.600 0.010 0.000 1.016 146 S CA 0.112 58.314 58.200 0.004 0.000 0.943 146 S CB 0.240 63.446 63.200 0.010 0.000 0.786 146 S HN 0.335 nan 8.310 nan 0.000 0.508 147 S N 1.102 116.805 115.700 0.006 0.000 2.552 147 S HA 0.719 5.193 4.470 0.006 0.000 0.314 147 S C 0.329 174.936 174.600 0.011 0.000 1.099 147 S CA -0.163 58.044 58.200 0.012 0.000 1.070 147 S CB 1.018 64.225 63.200 0.011 0.000 0.998 147 S HN 1.062 nan 8.310 nan 0.000 0.474 148 G N 2.686 111.497 108.800 0.018 0.000 2.615 148 G HA2 -0.105 3.858 3.960 0.006 0.000 0.218 148 G HA3 -0.105 3.858 3.960 0.006 0.000 0.218 148 G C -0.732 174.181 174.900 0.021 0.000 1.339 148 G CA -0.521 44.594 45.100 0.024 0.000 0.884 148 G HN 0.829 nan 8.290 nan 0.000 0.559 149 T N 0.025 114.598 114.554 0.033 0.000 3.011 149 T HA 0.659 5.013 4.350 0.006 0.000 0.303 149 T C -0.682 174.047 174.700 0.049 0.000 0.997 149 T CA 0.415 62.541 62.100 0.045 0.000 1.007 149 T CB 1.599 70.561 68.868 0.157 0.000 1.017 149 T HN 1.509 nan 8.240 nan 0.000 0.443 150 S N 2.685 118.359 115.700 -0.043 0.000 2.668 150 S HA 0.604 5.078 4.470 0.006 0.000 0.277 150 S C -1.741 172.801 174.600 -0.097 0.000 1.170 150 S CA -0.588 57.621 58.200 0.014 0.000 0.994 150 S CB 0.551 63.753 63.200 0.004 0.000 1.051 150 S HN 0.570 nan 8.310 nan 0.000 0.484 151 Y N 4.981 125.314 120.300 0.054 0.000 2.328 151 Y HA 0.475 5.030 4.550 0.008 0.000 0.337 151 Y C -1.706 174.236 175.900 0.069 0.000 1.008 151 Y CA -1.604 56.539 58.100 0.072 0.000 1.129 151 Y CB 1.325 39.835 38.460 0.083 0.000 1.185 151 Y HN 0.506 nan 8.280 nan 0.000 0.476 152 P HA 0.085 nan 4.420 nan 0.000 0.276 152 P C -0.464 176.959 177.300 0.206 0.000 1.244 152 P CA -0.320 62.865 63.100 0.142 0.000 0.801 152 P CB 1.612 33.365 31.700 0.089 0.000 1.006 153 D N 0.110 120.609 120.400 0.164 0.000 2.201 153 D HA -0.041 4.603 4.640 0.006 0.000 0.209 153 D C 0.936 177.394 176.300 0.263 0.000 0.961 153 D CA 0.728 54.816 54.000 0.148 0.000 0.861 153 D CB -1.009 39.844 40.800 0.089 0.000 0.997 153 D HN 0.256 nan 8.370 nan 0.000 0.486 154 V N -1.213 118.851 119.914 0.249 0.000 2.973 154 V HA 0.456 4.580 4.120 0.006 0.000 0.314 154 V C 0.118 176.299 176.094 0.144 0.000 1.066 154 V CA -1.471 60.991 62.300 0.269 0.000 1.021 154 V CB 1.415 33.307 31.823 0.116 0.000 1.076 154 V HN 0.065 nan 8.190 nan 0.000 0.462 155 L N 3.087 124.278 121.223 -0.053 0.000 2.410 155 L HA 0.407 4.751 4.340 0.006 0.000 0.273 155 L C 0.219 176.806 176.870 -0.471 0.000 1.152 155 L CA 0.595 54.999 54.840 -0.726 0.000 0.855 155 L CB -0.056 41.545 42.059 -0.763 0.000 1.129 155 L HN 0.735 nan 8.230 nan 0.000 0.463 156 K N 3.942 124.034 120.400 -0.515 0.000 2.118 156 K HA 0.539 4.863 4.320 0.006 0.000 0.254 156 K C -1.064 175.255 176.600 -0.469 0.000 0.961 156 K CA -0.429 55.620 56.287 -0.396 0.000 0.876 156 K CB 1.679 34.022 32.500 -0.261 0.000 1.077 156 K HN 0.626 nan 8.250 nan 0.000 0.440 157 c N 1.507 119.737 118.600 -0.616 0.000 2.802 157 c HA 0.666 5.239 4.570 0.006 0.000 0.307 157 c C -1.168 172.609 174.090 -0.521 0.000 1.222 157 c CA -0.824 55.099 56.329 -0.677 0.000 1.580 157 c CB 1.477 43.328 42.510 -1.097 0.000 2.119 157 c HN 0.744 nan 8.230 nan 0.000 0.479 158 L N 2.620 123.747 121.223 -0.159 0.000 2.505 158 L HA 0.515 4.859 4.340 0.006 0.000 0.266 158 L C -0.885 176.091 176.870 0.175 0.000 0.954 158 L CA -0.171 54.723 54.840 0.090 0.000 0.852 158 L CB 1.168 43.277 42.059 0.083 0.000 1.282 158 L HN 0.611 nan 8.230 nan 0.000 0.403 159 K N 3.960 124.531 120.400 0.285 0.000 2.258 159 K HA 0.820 5.143 4.320 0.006 0.000 0.284 159 K C -0.844 175.901 176.600 0.243 0.000 1.051 159 K CA -0.204 56.211 56.287 0.213 0.000 0.923 159 K CB 1.329 33.941 32.500 0.187 0.000 1.046 159 K HN 0.726 nan 8.250 nan 0.000 0.474 160 A N 4.793 127.683 122.820 0.116 0.000 2.488 160 A HA 0.532 4.856 4.320 0.006 0.000 0.298 160 A C -2.780 174.732 177.584 -0.120 0.000 1.044 160 A CA -1.549 50.478 52.037 -0.016 0.000 0.693 160 A CB 1.443 20.434 19.000 -0.014 0.000 1.272 160 A HN 0.423 nan 8.150 nan 0.000 0.402 161 P HA 0.439 nan 4.420 nan 0.000 0.282 161 P C -0.376 176.847 177.300 -0.129 0.000 1.249 161 P CA -0.237 62.767 63.100 -0.160 0.000 0.806 161 P CB 0.817 32.416 31.700 -0.168 0.000 0.984 162 I N 2.325 122.847 120.570 -0.080 0.000 2.648 162 I HA 0.022 4.196 4.170 0.006 0.000 0.284 162 I C 0.924 177.030 176.117 -0.017 0.000 1.153 162 I CA 0.064 61.351 61.300 -0.021 0.000 1.426 162 I CB -0.073 37.835 38.000 -0.152 0.000 1.381 162 I HN 0.139 nan 8.210 nan 0.000 0.571 163 L N 5.313 126.567 121.223 0.052 0.000 2.375 163 L HA 0.310 4.653 4.340 0.006 0.000 0.268 163 L C 0.663 177.561 176.870 0.046 0.000 1.058 163 L CA -0.641 54.217 54.840 0.029 0.000 0.803 163 L CB 1.406 43.488 42.059 0.039 0.000 1.212 163 L HN 0.692 nan 8.230 nan 0.000 0.451 164 S N -1.026 114.689 115.700 0.024 0.000 2.568 164 S HA -0.070 4.404 4.470 0.006 0.000 0.282 164 S C 0.630 175.262 174.600 0.053 0.000 1.338 164 S CA -0.361 57.855 58.200 0.027 0.000 1.045 164 S CB 0.956 64.166 63.200 0.016 0.000 0.873 164 S HN 0.764 nan 8.310 nan 0.000 0.516 165 D N 2.024 122.456 120.400 0.054 0.000 2.149 165 D HA -0.182 4.462 4.640 0.006 0.000 0.198 165 D C 2.141 178.480 176.300 0.064 0.000 0.990 165 D CA 2.050 56.093 54.000 0.072 0.000 0.839 165 D CB -0.385 40.452 40.800 0.061 0.000 0.948 165 D HN 0.691 nan 8.370 nan 0.000 0.460 166 S N -0.602 115.125 115.700 0.045 0.000 2.368 166 S HA -0.210 4.264 4.470 0.006 0.000 0.225 166 S C 2.180 176.804 174.600 0.040 0.000 1.030 166 S CA 1.641 59.865 58.200 0.039 0.000 0.999 166 S CB -0.963 62.253 63.200 0.026 0.000 0.844 166 S HN 0.360 nan 8.310 nan 0.000 0.459 167 S N 0.622 116.344 115.700 0.036 0.000 2.402 167 S HA -0.105 4.369 4.470 0.006 0.000 0.229 167 S C 2.130 176.756 174.600 0.044 0.000 1.021 167 S CA 0.757 58.974 58.200 0.029 0.000 0.974 167 S CB -1.346 61.866 63.200 0.021 0.000 0.800 167 S HN 0.685 nan 8.310 nan 0.000 0.484 168 c N 2.212 120.858 118.600 0.075 0.000 2.436 168 c HA 0.043 4.616 4.570 0.006 0.000 0.277 168 c C 2.738 176.920 174.090 0.154 0.000 1.241 168 c CA 1.262 57.665 56.329 0.122 0.000 1.721 168 c CB -1.194 41.392 42.510 0.126 0.000 2.043 168 c HN 0.666 nan 8.230 nan 0.000 0.472 169 K N 0.293 120.765 120.400 0.120 0.000 2.097 169 K HA -0.131 4.193 4.320 0.006 0.000 0.206 169 K C 2.374 179.030 176.600 0.093 0.000 1.049 169 K CA 1.585 57.946 56.287 0.124 0.000 0.933 169 K CB -0.361 32.194 32.500 0.092 0.000 0.717 169 K HN 0.510 nan 8.250 nan 0.000 0.442 170 S N 0.608 116.340 115.700 0.052 0.000 2.382 170 S HA -0.114 4.360 4.470 0.006 0.000 0.228 170 S C 2.021 176.605 174.600 -0.026 0.000 1.027 170 S CA 1.145 59.355 58.200 0.017 0.000 0.991 170 S CB -0.127 63.077 63.200 0.006 0.000 0.823 170 S HN 0.376 nan 8.310 nan 0.000 0.469 171 A N -0.589 122.192 122.820 -0.065 0.000 1.968 171 A HA 0.169 4.493 4.320 0.006 0.000 0.217 171 A C 0.455 177.780 177.584 -0.432 0.000 1.169 171 A CA 0.777 52.648 52.037 -0.276 0.000 0.638 171 A CB -0.326 18.462 19.000 -0.354 0.000 0.812 171 A HN 0.662 nan 8.150 nan 0.000 0.446 172 Y N -0.514 119.822 120.300 0.060 0.000 2.584 172 Y HA 0.319 4.871 4.550 0.004 0.000 0.358 172 Y C -2.701 173.268 175.900 0.115 0.000 1.028 172 Y CA -2.693 55.480 58.100 0.121 0.000 1.148 172 Y CB 0.656 39.237 38.460 0.202 0.000 1.126 172 Y HN 0.093 nan 8.280 nan 0.000 0.658 173 P HA 0.014 nan 4.420 nan 0.000 0.262 173 P C 1.009 178.388 177.300 0.133 0.000 1.182 173 P CA 1.602 64.776 63.100 0.122 0.000 0.761 173 P CB 0.708 32.452 31.700 0.073 0.000 0.795 174 G N 2.891 111.755 108.800 0.107 0.000 2.155 174 G HA2 -0.318 3.646 3.960 0.006 0.000 0.257 174 G HA3 -0.318 3.646 3.960 0.006 0.000 0.257 174 G C 0.632 175.583 174.900 0.084 0.000 0.983 174 G CA 0.442 45.588 45.100 0.078 0.000 0.676 174 G HN 0.590 nan 8.290 nan 0.000 0.528 175 Q N -1.142 118.749 119.800 0.152 0.000 2.245 175 Q HA 0.352 4.696 4.340 0.006 0.000 0.250 175 Q C 0.644 176.788 176.000 0.239 0.000 0.830 175 Q CA -0.192 55.708 55.803 0.161 0.000 0.950 175 Q CB 1.105 29.991 28.738 0.246 0.000 1.124 175 Q HN 0.481 nan 8.270 nan 0.000 0.502 176 I N 2.903 123.612 120.570 0.231 0.000 2.301 176 I HA 0.150 4.323 4.170 0.006 0.000 0.292 176 I C 0.817 177.020 176.117 0.143 0.000 1.046 176 I CA 0.132 61.557 61.300 0.209 0.000 1.282 176 I CB 0.421 38.527 38.000 0.177 0.000 1.409 176 I HN 0.099 nan 8.210 nan 0.000 0.484 177 T N 1.657 116.294 114.554 0.139 0.000 2.884 177 T HA 0.228 4.582 4.350 0.006 0.000 0.277 177 T C 1.267 176.026 174.700 0.098 0.000 0.976 177 T CA -0.204 61.955 62.100 0.098 0.000 0.956 177 T CB 1.118 70.035 68.868 0.083 0.000 1.113 177 T HN 0.565 nan 8.240 nan 0.000 0.554 178 S N 0.090 115.831 115.700 0.069 0.000 2.547 178 S HA -0.043 4.431 4.470 0.006 0.000 0.235 178 S C 0.984 175.628 174.600 0.073 0.000 0.980 178 S CA 0.135 58.371 58.200 0.060 0.000 0.941 178 S CB -0.631 62.583 63.200 0.024 0.000 0.763 178 S HN 0.699 nan 8.310 nan 0.000 0.532 179 N N 0.776 119.537 118.700 0.101 0.000 2.235 179 N HA 0.377 5.121 4.740 0.006 0.000 0.209 179 N C -0.454 175.190 175.510 0.223 0.000 1.122 179 N CA 0.234 53.378 53.050 0.157 0.000 0.845 179 N CB 0.314 38.913 38.487 0.186 0.000 1.004 179 N HN 0.519 nan 8.380 nan 0.000 0.499 180 M N 0.285 120.000 119.600 0.192 0.000 2.572 180 M HA 0.470 4.954 4.480 0.006 0.000 0.299 180 M C -1.260 175.169 176.300 0.214 0.000 1.205 180 M CA -1.026 54.359 55.300 0.143 0.000 0.876 180 M CB 2.584 35.250 32.600 0.109 0.000 1.728 180 M HN -0.043 nan 8.290 nan 0.000 0.458 181 F N -0.964 119.029 119.950 0.071 0.000 2.626 181 F HA 0.839 5.367 4.527 0.001 0.000 0.311 181 F C -1.453 174.393 175.800 0.076 0.000 1.088 181 F CA -1.227 56.810 58.000 0.062 0.000 0.949 181 F CB 0.832 39.870 39.000 0.063 0.000 1.322 181 F HN 0.485 nan 8.300 nan 0.000 0.461 182 c N 2.191 120.937 118.600 0.243 0.000 2.370 182 c HA 0.906 5.479 4.570 0.006 0.000 0.354 182 c C 0.103 174.392 174.090 0.332 0.000 1.218 182 c CA -0.055 56.367 56.329 0.156 0.000 2.154 182 c CB 0.466 43.043 42.510 0.112 0.000 2.391 182 c HN 1.018 nan 8.230 nan 0.000 0.540 183 A N 2.655 125.662 122.820 0.311 0.000 2.499 183 A HA 0.633 4.957 4.320 0.006 0.000 0.280 183 A C -1.440 176.199 177.584 0.092 0.000 1.135 183 A CA -0.343 51.793 52.037 0.166 0.000 0.744 183 A CB 0.280 19.308 19.000 0.047 0.000 1.213 183 A HN 0.804 nan 8.150 nan 0.000 0.434 184 Y N 2.962 123.297 120.300 0.059 0.000 2.367 184 Y HA 0.296 4.849 4.550 0.005 0.000 0.342 184 Y C 1.314 177.231 175.900 0.028 0.000 0.979 184 Y CA -0.440 57.683 58.100 0.039 0.000 1.161 184 Y CB 1.222 39.702 38.460 0.033 0.000 1.155 184 Y HN 0.659 nan 8.280 nan 0.000 0.503 185 L N 2.314 123.611 121.223 0.123 0.000 2.191 185 L HA -0.182 4.162 4.340 0.006 0.000 0.212 185 L C 2.275 179.188 176.870 0.072 0.000 1.103 185 L CA 1.150 56.031 54.840 0.068 0.000 0.769 185 L CB -0.169 41.910 42.059 0.034 0.000 0.908 185 L HN 0.739 nan 8.230 nan 0.000 0.438 186 E N 1.223 121.486 120.200 0.104 0.000 2.409 186 E HA -0.037 4.317 4.350 0.006 0.000 0.198 186 E C 0.866 177.501 176.600 0.058 0.000 1.024 186 E CA 0.784 57.225 56.400 0.068 0.000 0.861 186 E CB -0.184 29.553 29.700 0.062 0.000 0.788 186 E HN 0.322 nan 8.360 nan 0.000 0.521 187 G N 1.827 110.683 108.800 0.093 0.000 3.399 187 G HA2 -0.235 3.729 3.960 0.006 0.000 0.685 187 G HA3 -0.235 3.729 3.960 0.006 0.000 0.685 187 G C -0.757 174.170 174.900 0.044 0.000 0.952 187 G CA -0.048 45.096 45.100 0.073 0.000 0.793 187 G HN 0.250 nan 8.290 nan 0.000 0.492 188 K N 0.510 120.925 120.400 0.026 0.000 7.036 188 K HA -0.012 4.311 4.320 0.006 0.000 0.759 188 K C -0.503 176.213 176.600 0.192 0.000 2.417 188 K CA 1.442 57.764 56.287 0.059 0.000 1.750 188 K CB -0.211 32.230 32.500 -0.098 0.000 1.984 188 K HN 1.089 nan 8.250 nan 0.000 0.300 189 D N 0.058 120.544 120.400 0.142 0.000 2.710 189 D HA 0.270 4.914 4.640 0.006 0.000 0.276 189 D C -0.860 175.510 176.300 0.117 0.000 1.267 189 D CA 0.159 54.251 54.000 0.154 0.000 0.772 189 D CB 1.361 42.231 40.800 0.117 0.000 1.299 189 D HN 0.318 nan 8.370 nan 0.000 0.421 190 S N -0.300 115.487 115.700 0.145 0.000 2.655 190 S HA 0.756 5.230 4.470 0.006 0.000 0.265 190 S C 0.153 174.794 174.600 0.069 0.000 1.240 190 S CA -0.405 57.863 58.200 0.113 0.000 0.986 190 S CB 1.423 64.733 63.200 0.184 0.000 0.985 190 S HN 0.719 nan 8.310 nan 0.000 0.562 191 c N -0.430 118.209 118.600 0.066 0.000 3.314 191 c HA 0.475 5.048 4.570 0.006 0.000 0.344 191 c C -1.374 172.778 174.090 0.103 0.000 1.461 191 c CA -0.592 55.771 56.329 0.056 0.000 1.249 191 c CB 0.650 43.165 42.510 0.009 0.000 1.632 191 c HN 1.053 nan 8.230 nan 0.000 0.452 192 Q N 0.992 120.863 119.800 0.118 0.000 2.398 192 Q HA 0.369 4.712 4.340 0.006 0.000 0.329 192 Q C 1.109 177.297 176.000 0.313 0.000 1.079 192 Q CA 2.046 57.976 55.803 0.210 0.000 1.041 192 Q CB -0.006 28.872 28.738 0.234 0.000 1.084 192 Q HN 1.568 nan 8.270 nan 0.000 0.386 193 G N 2.376 111.396 108.800 0.365 0.000 2.234 193 G HA2 -0.255 3.709 3.960 0.006 0.000 0.235 193 G HA3 -0.255 3.709 3.960 0.006 0.000 0.235 193 G C 0.462 175.636 174.900 0.456 0.000 0.997 193 G CA 0.161 45.554 45.100 0.489 0.000 0.623 193 G HN 0.659 nan 8.290 nan 0.000 0.514 194 D N 1.068 121.646 120.400 0.296 0.000 2.348 194 D HA 0.182 4.826 4.640 0.006 0.000 0.211 194 D C 1.349 177.771 176.300 0.203 0.000 0.998 194 D CA 0.709 54.847 54.000 0.230 0.000 0.873 194 D CB 0.095 40.985 40.800 0.150 0.000 0.925 194 D HN 0.371 nan 8.370 nan 0.000 0.524 195 S N -0.462 115.367 115.700 0.215 0.000 2.558 195 S HA 0.286 4.760 4.470 0.006 0.000 0.293 195 S C 1.571 176.209 174.600 0.063 0.000 1.292 195 S CA 0.811 59.127 58.200 0.194 0.000 1.063 195 S CB 0.968 64.392 63.200 0.374 0.000 0.831 195 S HN 0.478 nan 8.310 nan 0.000 0.499 196 G N 2.104 110.918 108.800 0.024 0.000 2.241 196 G HA2 -0.189 3.775 3.960 0.006 0.000 0.244 196 G HA3 -0.189 3.775 3.960 0.006 0.000 0.244 196 G C 0.438 175.376 174.900 0.064 0.000 0.998 196 G CA -0.022 45.069 45.100 -0.016 0.000 0.621 196 G HN 1.119 nan 8.290 nan 0.000 0.519 197 G N 0.795 109.661 108.800 0.109 0.000 2.621 197 G HA2 0.626 4.590 3.960 0.006 0.000 0.271 197 G HA3 0.626 4.590 3.960 0.006 0.000 0.271 197 G C -2.075 172.911 174.900 0.144 0.000 1.236 197 G CA -0.321 44.857 45.100 0.130 0.000 0.958 197 G HN 0.351 nan 8.290 nan 0.000 0.512 198 P HA 0.335 nan 4.420 nan 0.000 0.282 198 P C -0.835 176.527 177.300 0.103 0.000 1.249 198 P CA -0.407 62.789 63.100 0.161 0.000 0.806 198 P CB 1.890 33.772 31.700 0.304 0.000 0.984 199 V N 3.461 123.411 119.914 0.061 0.000 2.376 199 V HA 0.234 4.358 4.120 0.006 0.000 0.287 199 V C 0.219 176.321 176.094 0.012 0.000 1.015 199 V CA -0.655 61.637 62.300 -0.014 0.000 0.834 199 V CB 1.782 33.544 31.823 -0.102 0.000 1.001 199 V HN 0.270 nan 8.190 nan 0.000 0.428 200 V N 4.199 124.115 119.914 0.004 0.000 2.459 200 V HA 0.511 4.635 4.120 0.006 0.000 0.295 200 V C -0.279 175.797 176.094 -0.029 0.000 1.029 200 V CA -0.300 61.974 62.300 -0.043 0.000 0.874 200 V CB 1.781 33.554 31.823 -0.084 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.438 201 c N 2.587 121.156 118.600 -0.052 0.000 2.431 201 c HA 0.517 5.091 4.570 0.006 0.000 0.321 201 c C 0.875 174.936 174.090 -0.049 0.000 1.202 201 c CA -0.851 55.448 56.329 -0.051 0.000 1.398 201 c CB 0.617 43.078 42.510 -0.082 0.000 2.047 201 c HN 1.009 nan 8.230 nan 0.000 0.465 202 S N 1.263 116.944 115.700 -0.032 0.000 3.549 202 S HA -0.123 4.350 4.470 0.006 0.000 0.366 202 S C 1.224 175.805 174.600 -0.031 0.000 1.012 202 S CA 1.666 59.850 58.200 -0.027 0.000 1.141 202 S CB -1.504 61.676 63.200 -0.033 0.000 0.910 202 S HN 2.478 nan 8.310 nan 0.000 0.471 203 G N -0.859 107.920 108.800 -0.034 0.000 2.148 203 G HA2 -0.315 3.649 3.960 0.006 0.000 0.254 203 G HA3 -0.315 3.649 3.960 0.006 0.000 0.254 203 G C -0.014 174.832 174.900 -0.090 0.000 0.981 203 G CA 0.820 45.890 45.100 -0.049 0.000 0.670 203 G HN 0.576 nan 8.290 nan 0.000 0.528 210 Q N 1.997 121.816 119.800 0.032 0.000 2.339 210 Q HA 0.489 4.832 4.340 0.006 0.000 0.205 210 Q C 0.592 176.770 176.000 0.297 0.000 0.925 210 Q CA 0.962 56.809 55.803 0.072 0.000 0.898 210 Q CB 1.371 30.068 28.738 -0.068 0.000 1.013 210 Q HN 0.781 nan 8.270 nan 0.000 0.504 211 G N -0.160 108.825 108.800 0.308 0.000 2.672 211 G HA2 0.672 4.636 3.960 0.006 0.000 0.292 211 G HA3 0.672 4.636 3.960 0.006 0.000 0.292 211 G C -1.351 173.675 174.900 0.211 0.000 1.375 211 G CA -0.555 44.773 45.100 0.380 0.000 0.890 211 G HN 0.027 nan 8.290 nan 0.000 0.476 212 I N 0.624 121.317 120.570 0.204 0.000 2.498 212 I HA 0.251 4.424 4.170 0.006 0.000 0.290 212 I C -0.019 176.246 176.117 0.246 0.000 1.032 212 I CA -1.061 60.345 61.300 0.177 0.000 1.073 212 I CB 2.426 40.489 38.000 0.104 0.000 1.251 212 I HN 0.147 nan 8.210 nan 0.000 0.426 213 V N 5.155 125.235 119.914 0.277 0.000 2.475 213 V HA -0.037 4.086 4.120 0.006 0.000 0.292 213 V C 0.850 176.996 176.094 0.087 0.000 1.003 213 V CA 0.801 63.232 62.300 0.218 0.000 1.120 213 V CB 0.703 32.660 31.823 0.222 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.156 120.797 115.700 -0.098 0.000 3.066 214 S HA 0.346 4.820 4.470 0.006 0.000 0.235 214 S C 0.043 174.760 174.600 0.195 0.000 0.995 214 S CA 0.096 58.381 58.200 0.142 0.000 0.835 214 S CB 0.511 63.784 63.200 0.121 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N -0.263 120.868 121.300 -0.280 0.000 2.826 215 W HA 0.604 5.273 4.660 0.015 0.000 0.410 215 W C -0.586 175.740 176.519 -0.321 0.000 1.128 215 W CA -0.445 56.737 57.345 -0.271 0.000 1.176 215 W CB 0.309 29.609 29.460 -0.266 0.000 1.475 215 W HN 0.646 nan 8.180 nan 0.000 0.588 216 G N 0.423 109.257 108.800 0.057 0.000 2.340 216 G HA2 0.409 4.372 3.960 0.006 0.000 0.298 216 G HA3 0.409 4.372 3.960 0.006 0.000 0.298 216 G C -1.734 173.305 174.900 0.230 0.000 1.498 216 G CA -0.647 44.388 45.100 -0.110 0.000 0.847 216 G HN 0.538 nan 8.290 nan 0.000 0.594 220 c N 0.901 119.536 118.600 0.058 0.000 3.471 220 c HA 0.805 5.378 4.570 0.006 0.000 0.191 220 c C -0.563 173.556 174.090 0.048 0.000 1.480 220 c CA -0.690 55.669 56.329 0.051 0.000 1.281 220 c CB -0.702 41.829 42.510 0.035 0.000 1.898 220 c HN 0.627 nan 8.230 nan 0.000 0.533 221 Q N 0.238 120.067 119.800 0.049 0.000 2.896 221 Q HA 0.136 4.479 4.340 0.006 0.000 0.241 221 Q C -1.119 174.897 176.000 0.027 0.000 0.999 221 Q CA -0.356 55.467 55.803 0.034 0.000 0.912 221 Q CB 0.832 29.590 28.738 0.035 0.000 2.012 221 Q HN 0.585 nan 8.270 nan 0.000 0.489 222 K N 1.907 122.316 120.400 0.015 0.000 2.484 222 K HA 0.020 4.344 4.320 0.006 0.000 0.280 222 K C 0.088 176.676 176.600 -0.020 0.000 1.013 222 K CA 0.485 56.776 56.287 0.008 0.000 1.029 222 K CB 0.201 32.703 32.500 0.004 0.000 0.902 222 K HN 0.581 nan 8.250 nan 0.000 0.481 223 N N 2.288 120.972 118.700 -0.026 0.000 2.741 223 N HA -0.160 4.583 4.740 0.006 0.000 0.251 223 N C -1.240 174.163 175.510 -0.179 0.000 1.112 223 N CA 1.035 54.037 53.050 -0.081 0.000 0.750 223 N CB -0.404 38.035 38.487 -0.080 0.000 1.119 223 N HN 0.539 nan 8.380 nan 0.000 0.561 224 K N -0.181 120.151 120.400 -0.113 0.000 2.842 224 K HA 0.308 4.632 4.320 0.006 0.000 0.176 224 K C -2.428 174.215 176.600 0.071 0.000 1.080 224 K CA -1.147 55.064 56.287 -0.128 0.000 0.954 224 K CB 1.991 34.477 32.500 -0.024 0.000 1.203 224 K HN 0.133 nan 8.250 nan 0.000 0.611 225 P HA 0.072 nan 4.420 nan 0.000 0.274 225 P C 0.466 177.808 177.300 0.069 0.000 1.256 225 P CA -0.190 62.974 63.100 0.107 0.000 0.795 225 P CB 0.771 32.525 31.700 0.090 0.000 1.038 226 G N -0.294 108.513 108.800 0.011 0.000 2.491 226 G HA2 0.376 4.340 3.960 0.006 0.000 0.242 226 G HA3 0.376 4.340 3.960 0.006 0.000 0.242 226 G C -0.519 174.005 174.900 -0.626 0.000 1.266 226 G CA -0.285 44.636 45.100 -0.298 0.000 0.844 226 G HN 0.332 nan 8.290 nan 0.000 0.571 227 V N 2.136 121.333 119.914 -1.194 0.000 2.459 227 V HA 0.481 4.605 4.120 0.006 0.000 0.295 227 V C -0.958 174.299 176.094 -1.395 0.000 1.029 227 V CA -0.663 60.867 62.300 -1.285 0.000 0.874 227 V CB 1.119 31.734 31.823 -2.015 0.000 0.985 227 V HN 0.638 nan 8.190 nan 0.000 0.438 228 Y N 0.691 120.548 120.300 -0.738 0.000 2.462 228 Y HA 0.478 5.030 4.550 0.004 0.000 0.346 228 Y C 0.757 176.348 175.900 -0.515 0.000 0.976 228 Y CA -0.838 56.842 58.100 -0.700 0.000 1.044 228 Y CB 1.980 39.730 38.460 -1.182 0.000 1.230 228 Y HN 0.564 nan 8.280 nan 0.000 0.455 229 T N 2.716 117.240 114.554 -0.051 0.000 2.888 229 T HA 0.051 4.405 4.350 0.006 0.000 0.301 229 T C 0.076 174.934 174.700 0.263 0.000 1.001 229 T CA -0.427 61.732 62.100 0.098 0.000 1.147 229 T CB 0.175 69.082 68.868 0.065 0.000 0.931 229 T HN 0.396 nan 8.240 nan 0.000 0.541 230 K N 3.823 124.472 120.400 0.415 0.000 2.183 230 K HA 0.220 4.544 4.320 0.006 0.000 0.272 230 K C 1.025 177.905 176.600 0.467 0.000 1.113 230 K CA -0.325 56.286 56.287 0.540 0.000 0.949 230 K CB -0.163 32.591 32.500 0.424 0.000 1.365 230 K HN 0.391 nan 8.250 nan 0.000 0.420 231 V N 3.215 123.385 119.914 0.427 0.000 2.469 231 V HA -0.352 3.771 4.120 0.006 0.000 0.251 231 V C 2.301 178.577 176.094 0.304 0.000 1.064 231 V CA 1.914 64.454 62.300 0.401 0.000 1.066 231 V CB -0.942 31.035 31.823 0.256 0.000 0.667 231 V HN 1.005 nan 8.190 nan 0.000 0.461 232 c N 0.436 119.135 118.600 0.166 0.000 2.409 232 c HA -0.098 4.476 4.570 0.006 0.000 0.284 232 c C 2.284 176.383 174.090 0.016 0.000 1.354 232 c CA 0.633 57.004 56.329 0.071 0.000 1.787 232 c CB -1.710 40.807 42.510 0.012 0.000 1.900 232 c HN 0.577 nan 8.230 nan 0.000 0.520 233 N N 0.214 118.871 118.700 -0.071 0.000 2.512 233 N HA 0.002 4.746 4.740 0.006 0.000 0.183 233 N C 0.766 176.009 175.510 -0.444 0.000 1.073 233 N CA 1.106 53.951 53.050 -0.341 0.000 0.911 233 N CB -0.403 37.708 38.487 -0.627 0.000 0.964 233 N HN 0.765 nan 8.380 nan 0.000 0.447 234 Y N -1.241 119.147 120.300 0.145 0.000 2.500 234 Y HA 0.268 4.821 4.550 0.005 0.000 0.246 234 Y C 1.809 177.876 175.900 0.277 0.000 1.146 234 Y CA -0.297 57.962 58.100 0.266 0.000 1.230 234 Y CB 0.196 38.845 38.460 0.316 0.000 1.214 234 Y HN -0.206 nan 8.280 nan 0.000 0.526 235 V N -0.715 119.345 119.914 0.243 0.000 2.332 235 V HA -0.311 3.812 4.120 0.006 0.000 0.248 235 V C 2.468 178.630 176.094 0.114 0.000 1.055 235 V CA 2.362 64.752 62.300 0.150 0.000 1.038 235 V CB -0.665 31.205 31.823 0.078 0.000 0.651 235 V HN 0.464 nan 8.190 nan 0.000 0.450 236 S N -1.287 114.488 115.700 0.124 0.000 2.359 236 S HA -0.287 4.186 4.470 0.006 0.000 0.224 236 S C 1.680 176.360 174.600 0.132 0.000 1.035 236 S CA 2.147 60.405 58.200 0.097 0.000 1.018 236 S CB -0.497 62.760 63.200 0.094 0.000 0.876 236 S HN 0.745 nan 8.310 nan 0.000 0.448 237 W N 1.774 123.110 121.300 0.061 0.000 2.358 237 W HA -0.027 4.637 4.660 0.005 0.000 0.303 237 W C 1.741 178.260 176.519 -0.001 0.000 1.208 237 W CA 1.405 58.786 57.345 0.060 0.000 1.274 237 W CB -0.563 29.009 29.460 0.186 0.000 1.138 237 W HN 0.313 nan 8.180 nan 0.000 0.515 238 I N 0.956 121.458 120.570 -0.113 0.000 2.163 238 I HA -0.357 3.817 4.170 0.006 0.000 0.243 238 I C 2.458 178.291 176.117 -0.474 0.000 1.085 238 I CA 1.847 62.872 61.300 -0.459 0.000 1.347 238 I CB -0.625 37.291 38.000 -0.139 0.000 1.044 238 I HN -0.051 nan 8.210 nan 0.000 0.408 239 K N 0.327 120.576 120.400 -0.253 0.000 2.057 239 K HA -0.192 4.131 4.320 0.006 0.000 0.207 239 K C 2.171 178.612 176.600 -0.264 0.000 1.049 239 K CA 1.321 57.469 56.287 -0.232 0.000 0.931 239 K CB -0.168 32.262 32.500 -0.117 0.000 0.714 239 K HN 0.420 nan 8.250 nan 0.000 0.440 240 Q N -0.071 119.592 119.800 -0.228 0.000 2.119 240 Q HA -0.101 4.243 4.340 0.006 0.000 0.201 240 Q C 2.067 177.893 176.000 -0.290 0.000 0.972 240 Q CA 1.501 57.189 55.803 -0.191 0.000 0.847 240 Q CB -0.120 28.559 28.738 -0.098 0.000 0.903 240 Q HN 0.293 nan 8.270 nan 0.000 0.433 241 T N 1.590 115.844 114.554 -0.501 0.000 2.708 241 T HA -0.105 4.249 4.350 0.006 0.000 0.266 241 T C 1.928 176.265 174.700 -0.605 0.000 1.037 241 T CA 0.952 62.694 62.100 -0.598 0.000 1.146 241 T CB -0.193 68.067 68.868 -1.013 0.000 0.865 241 T HN 0.192 nan 8.240 nan 0.000 0.435 242 I N 1.408 121.493 120.570 -0.809 0.000 2.208 242 I HA -0.199 3.974 4.170 0.006 0.000 0.245 242 I C 2.843 178.765 176.117 -0.325 0.000 1.097 242 I CA 1.100 61.880 61.300 -0.866 0.000 1.363 242 I CB -0.441 37.009 38.000 -0.916 0.000 1.051 242 I HN 0.193 nan 8.210 nan 0.000 0.413 243 A N -0.753 121.918 122.820 -0.248 0.000 2.070 243 A HA -0.123 4.201 4.320 0.006 0.000 0.220 243 A C 2.174 179.720 177.584 -0.062 0.000 1.159 243 A CA 1.824 53.791 52.037 -0.117 0.000 0.656 243 A CB -0.263 18.673 19.000 -0.106 0.000 0.800 243 A HN 0.388 nan 8.150 nan 0.000 0.453 244 S N -0.621 115.034 115.700 -0.075 0.000 2.730 244 S HA 0.237 4.711 4.470 0.006 0.000 0.244 244 S C 0.111 174.729 174.600 0.031 0.000 1.022 244 S CA -0.629 57.559 58.200 -0.020 0.000 1.014 244 S CB 0.023 63.203 63.200 -0.033 0.000 0.963 244 S HN 0.582 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.753 118.700 0.089 0.000 1.763 245 N HA 0.000 4.744 4.740 0.006 0.000 0.220 245 N CA 0.000 53.187 53.050 0.228 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667