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 3a8a_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.100 176.117 -0.028 0.000 1.063 19 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 19 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 20 V N 4.089 124.001 119.914 -0.003 0.000 2.427 20 V HA 0.683 4.853 4.120 0.084 0.000 0.286 20 V C 1.149 177.248 176.094 0.007 0.000 1.034 20 V CA 0.536 62.832 62.300 -0.006 0.000 0.893 20 V CB 1.299 33.123 31.823 0.002 0.000 0.982 20 V HN 1.144 nan 8.190 nan 0.000 0.452 21 G N 3.544 112.343 108.800 -0.002 0.000 2.160 21 G HA2 -0.154 3.857 3.960 0.084 0.000 0.251 21 G HA3 -0.154 3.857 3.960 0.084 0.000 0.251 21 G C 0.487 175.403 174.900 0.025 0.000 1.008 21 G CA 0.291 45.390 45.100 -0.001 0.000 0.724 21 G HN 1.283 nan 8.290 nan 0.000 0.514 22 G N -0.663 108.156 108.800 0.032 0.000 2.695 22 G HA2 0.857 4.867 3.960 0.084 0.000 0.213 22 G HA3 0.857 4.867 3.960 0.084 0.000 0.213 22 G C -0.289 174.695 174.900 0.140 0.000 1.406 22 G CA -0.400 44.744 45.100 0.074 0.000 1.049 22 G HN 1.361 nan 8.290 nan 0.000 0.573 23 Y N -3.267 117.013 120.300 -0.034 0.000 2.588 23 Y HA 0.656 5.259 4.550 0.089 0.000 0.343 23 Y C -0.234 175.639 175.900 -0.046 0.000 1.065 23 Y CA -1.300 56.779 58.100 -0.034 0.000 1.038 23 Y CB 0.742 39.185 38.460 -0.028 0.000 1.297 23 Y HN 0.402 nan 8.280 nan 0.000 0.467 24 T N 1.850 116.428 114.554 0.040 0.000 2.784 24 T HA 0.047 4.447 4.350 0.084 0.000 0.291 24 T C 0.829 175.504 174.700 -0.043 0.000 0.942 24 T CA -0.166 61.908 62.100 -0.044 0.000 1.161 24 T CB 0.203 69.084 68.868 0.021 0.000 0.885 24 T HN 0.913 nan 8.240 nan 0.000 0.534 25 c N 2.818 121.295 118.600 -0.206 0.000 2.429 25 c HA 0.312 4.932 4.570 0.084 0.000 0.277 25 c C 1.714 175.799 174.090 -0.009 0.000 1.262 25 c CA 0.477 56.706 56.329 -0.166 0.000 1.733 25 c CB -1.658 40.703 42.510 -0.248 0.000 2.010 25 c HN 1.255 nan 8.230 nan 0.000 0.483 26 G N -0.666 108.121 108.800 -0.022 0.000 2.784 26 G HA2 0.392 4.402 3.960 0.084 0.000 0.686 26 G HA3 0.392 4.402 3.960 0.084 0.000 0.686 26 G C -0.479 174.413 174.900 -0.012 0.000 1.156 26 G CA -0.482 44.620 45.100 0.004 0.000 0.757 26 G HN 1.063 nan 8.290 nan 0.000 0.642 27 A N 1.442 124.266 122.820 0.007 0.000 2.545 27 A HA 0.548 4.919 4.320 0.084 0.000 0.253 27 A C 1.360 178.947 177.584 0.005 0.000 1.074 27 A CA 1.179 53.225 52.037 0.015 0.000 0.760 27 A CB -0.598 18.419 19.000 0.028 0.000 1.005 27 A HN 2.185 nan 8.150 nan 0.000 0.506 28 N N 0.358 119.057 118.700 -0.001 0.000 2.741 28 N HA -0.233 4.558 4.740 0.084 0.000 0.251 28 N C 0.767 176.256 175.510 -0.036 0.000 1.112 28 N CA 1.271 54.314 53.050 -0.013 0.000 0.750 28 N CB -1.670 36.821 38.487 0.008 0.000 1.119 28 N HN 0.952 nan 8.380 nan 0.000 0.561 29 T N -4.048 110.475 114.554 -0.052 0.000 3.113 29 T HA 0.196 4.596 4.350 0.084 0.000 0.256 29 T C 0.556 175.197 174.700 -0.099 0.000 1.131 29 T CA 0.467 62.539 62.100 -0.046 0.000 1.074 29 T CB 0.410 69.266 68.868 -0.019 0.000 0.944 29 T HN 0.062 nan 8.240 nan 0.000 0.516 30 V N 3.579 123.371 119.914 -0.204 0.000 2.271 30 V HA 0.310 4.481 4.120 0.084 0.000 0.259 30 V C -1.711 174.067 176.094 -0.527 0.000 1.030 30 V CA -1.608 60.422 62.300 -0.449 0.000 0.957 30 V CB 1.161 32.689 31.823 -0.491 0.000 1.186 30 V HN 0.189 nan 8.190 nan 0.000 0.471 31 P HA -0.098 nan 4.420 nan 0.000 0.233 31 P C 0.969 178.230 177.300 -0.065 0.000 1.167 31 P CA 0.933 63.962 63.100 -0.118 0.000 0.770 31 P CB 0.068 31.772 31.700 0.008 0.000 0.837 32 Y N -1.286 119.040 120.300 0.044 0.000 2.482 32 Y HA 0.369 4.972 4.550 0.089 0.000 0.270 32 Y C 1.141 177.081 175.900 0.066 0.000 1.152 32 Y CA -1.046 57.086 58.100 0.054 0.000 1.292 32 Y CB -1.282 37.206 38.460 0.046 0.000 1.070 32 Y HN -0.155 nan 8.280 nan 0.000 0.528 33 Q N 2.844 122.504 119.800 -0.233 0.000 2.297 33 Q HA 0.401 4.792 4.340 0.084 0.000 0.267 33 Q C -0.432 175.652 176.000 0.140 0.000 1.006 33 Q CA -0.439 55.337 55.803 -0.046 0.000 0.896 33 Q CB 1.130 29.729 28.738 -0.232 0.000 1.186 33 Q HN 0.359 nan 8.270 nan 0.000 0.392 34 V N 1.136 121.176 119.914 0.210 0.000 2.919 34 V HA 0.815 4.985 4.120 0.084 0.000 0.316 34 V C -0.565 175.711 176.094 0.303 0.000 1.077 34 V CA -0.752 61.681 62.300 0.222 0.000 0.977 34 V CB 1.987 33.882 31.823 0.120 0.000 1.039 34 V HN 0.734 nan 8.190 nan 0.000 0.441 35 S N 2.948 118.728 115.700 0.133 0.000 2.451 35 S HA 0.693 5.214 4.470 0.084 0.000 0.301 35 S C -0.632 173.865 174.600 -0.172 0.000 1.116 35 S CA -0.748 57.450 58.200 -0.003 0.000 1.093 35 S CB 0.474 63.461 63.200 -0.356 0.000 1.017 35 S HN 0.767 nan 8.310 nan 0.000 0.482 36 L N 5.185 126.181 121.223 -0.378 0.000 2.276 36 L HA 0.518 4.909 4.340 0.084 0.000 0.286 36 L C 0.407 176.851 176.870 -0.710 0.000 1.061 36 L CA -0.638 53.849 54.840 -0.588 0.000 0.807 36 L CB 0.876 42.409 42.059 -0.878 0.000 1.177 36 L HN 0.628 nan 8.230 nan 0.000 0.429 37 N N 1.602 120.109 118.700 -0.322 0.000 2.346 37 N HA 0.269 5.059 4.740 0.084 0.000 0.289 37 N C -0.654 174.782 175.510 -0.123 0.000 1.027 37 N CA -0.263 52.652 53.050 -0.225 0.000 0.864 37 N CB 2.176 40.473 38.487 -0.317 0.000 1.370 37 N HN 0.596 nan 8.380 nan 0.000 0.481 38 S N 1.430 116.947 115.700 -0.305 0.000 2.558 38 S HA 0.437 4.957 4.470 0.084 0.000 0.238 38 S C 0.891 175.086 174.600 -0.676 0.000 1.183 38 S CA 0.122 58.036 58.200 -0.477 0.000 1.185 38 S CB -0.063 62.777 63.200 -0.600 0.000 1.003 38 S HN 0.923 nan 8.310 nan 0.000 0.478 39 G N 0.695 109.228 108.800 -0.445 0.000 2.213 39 G HA2 -0.151 3.859 3.960 0.084 0.000 0.226 39 G HA3 -0.151 3.859 3.960 0.084 0.000 0.226 39 G C -0.216 174.637 174.900 -0.078 0.000 0.992 39 G CA 0.266 45.233 45.100 -0.222 0.000 0.632 39 G HN 1.457 nan 8.290 nan 0.000 0.511 40 Y N -2.465 117.811 120.300 -0.040 0.000 2.620 40 Y HA 0.669 5.271 4.550 0.087 0.000 0.331 40 Y C -0.389 175.519 175.900 0.013 0.000 1.173 40 Y CA -1.405 56.678 58.100 -0.029 0.000 1.076 40 Y CB 0.054 38.498 38.460 -0.026 0.000 1.336 40 Y HN 0.450 nan 8.280 nan 0.000 0.459 41 H N 2.638 121.724 119.070 0.027 0.000 2.964 41 H HA 0.275 4.876 4.556 0.076 0.000 0.328 41 H C -0.032 175.402 175.328 0.177 0.000 1.030 41 H CA 0.675 56.683 56.048 -0.067 0.000 1.445 41 H CB 0.513 30.166 29.762 -0.181 0.000 1.449 41 H HN 0.679 nan 8.280 nan 0.000 0.581 42 F N 0.997 120.582 119.950 -0.609 0.000 2.880 42 F HA 0.440 5.027 4.527 0.100 0.000 0.346 42 F C -0.605 174.962 175.800 -0.389 0.000 1.054 42 F CA -0.717 57.089 58.000 -0.322 0.000 1.151 42 F CB 0.015 38.992 39.000 -0.038 0.000 1.066 42 F HN 0.485 nan 8.300 nan 0.000 0.566 43 c N 0.618 118.542 118.600 -1.127 0.000 3.307 43 c HA 0.725 5.345 4.570 0.084 0.000 0.333 43 c C 0.622 174.527 174.090 -0.310 0.000 1.291 43 c CA -0.620 55.392 56.329 -0.530 0.000 1.273 43 c CB 1.117 43.358 42.510 -0.449 0.000 1.580 43 c HN 0.710 nan 8.230 nan 0.000 0.481 44 G N 0.093 108.912 108.800 0.031 0.000 2.535 44 G HA2 0.792 4.803 3.960 0.084 0.000 0.303 44 G HA3 0.792 4.803 3.960 0.084 0.000 0.303 44 G C -0.172 174.761 174.900 0.054 0.000 1.237 44 G CA 0.285 45.483 45.100 0.163 0.000 0.986 44 G HN 1.462 nan 8.290 nan 0.000 0.494 45 G N -1.851 107.015 108.800 0.111 0.000 2.559 45 G HA2 0.522 4.532 3.960 0.084 0.000 0.291 45 G HA3 0.522 4.532 3.960 0.084 0.000 0.291 45 G C -1.380 173.612 174.900 0.154 0.000 1.424 45 G CA -0.331 44.827 45.100 0.097 0.000 0.786 45 G HN 0.864 nan 8.290 nan 0.000 0.485 46 S N -0.504 115.292 115.700 0.160 0.000 2.561 46 S HA 0.496 5.016 4.470 0.084 0.000 0.303 46 S C -0.760 173.948 174.600 0.181 0.000 1.110 46 S CA -0.483 57.844 58.200 0.212 0.000 1.034 46 S CB 1.668 64.979 63.200 0.185 0.000 1.010 46 S HN 0.740 nan 8.310 nan 0.000 0.482 47 L N 5.042 126.388 121.223 0.205 0.000 2.361 47 L HA 0.426 4.817 4.340 0.084 0.000 0.278 47 L C 0.598 177.558 176.870 0.149 0.000 1.113 47 L CA 0.310 55.251 54.840 0.169 0.000 0.849 47 L CB 0.098 42.255 42.059 0.162 0.000 1.155 47 L HN 0.820 nan 8.230 nan 0.000 0.452 48 I N 0.960 121.614 120.570 0.140 0.000 4.035 48 I HA 0.430 4.650 4.170 0.084 0.000 0.321 48 I C -0.014 176.163 176.117 0.100 0.000 1.289 48 I CA -0.163 61.196 61.300 0.099 0.000 1.236 48 I CB 0.019 38.063 38.000 0.074 0.000 1.076 48 I HN 0.673 nan 8.210 nan 0.000 0.418 49 N N 0.021 118.808 118.700 0.145 0.000 3.364 49 N HA 0.117 4.908 4.740 0.084 0.000 0.294 49 N C 0.457 176.047 175.510 0.134 0.000 1.562 49 N CA -0.040 53.089 53.050 0.132 0.000 0.862 49 N CB 0.470 39.039 38.487 0.136 0.000 1.691 49 N HN -0.089 nan 8.380 nan 0.000 0.572 50 S N -1.556 114.208 115.700 0.106 0.000 2.469 50 S HA -0.128 4.393 4.470 0.084 0.000 0.238 50 S C 0.768 175.395 174.600 0.046 0.000 0.998 50 S CA 1.094 59.337 58.200 0.071 0.000 0.957 50 S CB -0.490 62.742 63.200 0.052 0.000 0.764 50 S HN 0.617 nan 8.310 nan 0.000 0.514 51 Q N -1.343 118.500 119.800 0.072 0.000 2.214 51 Q HA 0.281 4.672 4.340 0.084 0.000 0.229 51 Q C -1.072 174.755 176.000 -0.288 0.000 0.835 51 Q CA -0.136 55.605 55.803 -0.104 0.000 0.953 51 Q CB 0.629 29.292 28.738 -0.126 0.000 1.131 51 Q HN 0.625 nan 8.270 nan 0.000 0.501 52 W N 0.274 121.578 121.300 0.006 0.000 2.883 52 W HA 0.537 5.242 4.660 0.075 0.000 0.335 52 W C -0.937 175.592 176.519 0.017 0.000 1.083 52 W CA -0.622 56.724 57.345 0.001 0.000 1.233 52 W CB 1.507 30.954 29.460 -0.021 0.000 1.412 52 W HN -0.364 nan 8.180 nan 0.000 0.490 53 V N 3.808 123.884 119.914 0.269 0.000 2.604 53 V HA 0.567 4.737 4.120 0.084 0.000 0.305 53 V C -0.344 175.872 176.094 0.202 0.000 1.043 53 V CA -1.179 61.233 62.300 0.187 0.000 0.888 53 V CB 1.689 33.579 31.823 0.111 0.000 0.995 53 V HN 0.348 nan 8.190 nan 0.000 0.429 54 V N 1.909 121.920 119.914 0.160 0.000 2.427 54 V HA 0.938 5.109 4.120 0.084 0.000 0.286 54 V C -0.117 176.044 176.094 0.111 0.000 1.034 54 V CA 0.047 62.433 62.300 0.144 0.000 0.893 54 V CB 1.228 33.129 31.823 0.130 0.000 0.982 54 V HN 0.858 nan 8.190 nan 0.000 0.452 55 S N 2.997 118.751 115.700 0.090 0.000 2.903 55 S HA 0.899 5.420 4.470 0.084 0.000 0.314 55 S C -0.204 174.394 174.600 -0.004 0.000 1.177 55 S CA -0.121 58.102 58.200 0.038 0.000 0.859 55 S CB 1.667 64.874 63.200 0.011 0.000 1.265 55 S HN 1.776 nan 8.310 nan 0.000 0.584 56 A N 0.593 123.364 122.820 -0.081 0.000 2.310 56 A HA 0.734 5.105 4.320 0.084 0.000 0.299 56 A C 1.173 178.625 177.584 -0.219 0.000 1.147 56 A CA 0.159 52.104 52.037 -0.153 0.000 0.818 56 A CB 0.366 19.216 19.000 -0.251 0.000 1.096 56 A HN 1.330 nan 8.150 nan 0.000 0.495 57 A N 1.107 123.735 122.820 -0.321 0.000 1.972 57 A HA -0.165 4.205 4.320 0.084 0.000 0.219 57 A C 1.742 179.088 177.584 -0.396 0.000 1.169 57 A CA 1.779 53.496 52.037 -0.533 0.000 0.635 57 A CB -0.983 17.245 19.000 -1.286 0.000 0.810 57 A HN 1.089 nan 8.150 nan 0.000 0.446 58 H N -2.092 116.841 119.070 -0.228 0.000 2.559 58 H HA -0.017 4.592 4.556 0.088 0.000 0.273 58 H C 1.323 176.714 175.328 0.106 0.000 1.000 58 H CA 1.235 57.313 56.048 0.050 0.000 1.195 58 H CB -0.605 29.247 29.762 0.150 0.000 1.368 58 H HN 0.412 nan 8.280 nan 0.000 0.592 59 c N 0.923 119.399 118.600 -0.207 0.000 2.626 59 c HA 0.055 4.676 4.570 0.084 0.000 0.266 59 c C 0.891 175.063 174.090 0.137 0.000 1.317 59 c CA -0.680 55.654 56.329 0.008 0.000 1.716 59 c CB -2.076 40.403 42.510 -0.053 0.000 1.819 59 c HN 0.580 nan 8.230 nan 0.000 0.578 60 Y N 4.291 124.597 120.300 0.010 0.000 2.810 60 Y HA 0.275 4.875 4.550 0.083 0.000 0.332 60 Y C 0.464 176.364 175.900 -0.000 0.000 1.243 60 Y CA 0.540 58.654 58.100 0.023 0.000 1.537 60 Y CB -0.029 38.435 38.460 0.007 0.000 1.265 60 Y HN 0.511 nan 8.280 nan 0.000 0.572 61 K N 2.611 122.326 120.400 -1.141 0.000 2.615 61 K HA 0.587 4.958 4.320 0.084 0.000 0.291 61 K C -1.259 174.816 176.600 -0.876 0.000 1.017 61 K CA -0.702 54.904 56.287 -1.136 0.000 0.882 61 K CB 0.687 32.782 32.500 -0.674 0.000 1.522 61 K HN 0.566 nan 8.250 nan 0.000 0.412 62 S N -0.595 114.785 115.700 -0.533 0.000 2.632 62 S HA 0.563 5.084 4.470 0.084 0.000 0.267 62 S C 0.887 175.367 174.600 -0.201 0.000 1.276 62 S CA 0.115 58.171 58.200 -0.239 0.000 0.998 62 S CB 0.705 63.842 63.200 -0.104 0.000 0.953 62 S HN 1.689 nan 8.310 nan 0.000 0.547 63 G N 0.654 109.382 108.800 -0.121 0.000 2.256 63 G HA2 -0.201 3.810 3.960 0.084 0.000 0.272 63 G HA3 -0.201 3.810 3.960 0.084 0.000 0.272 63 G C -0.196 174.637 174.900 -0.111 0.000 1.076 63 G CA 0.024 45.057 45.100 -0.111 0.000 0.882 63 G HN 0.808 nan 8.290 nan 0.000 0.497 64 I N 0.142 120.669 120.570 -0.072 0.000 2.395 64 I HA 0.284 4.504 4.170 0.084 0.000 0.289 64 I C 0.702 176.788 176.117 -0.052 0.000 1.023 64 I CA -0.202 61.087 61.300 -0.018 0.000 1.350 64 I CB 1.497 39.521 38.000 0.040 0.000 1.409 64 I HN 0.283 nan 8.210 nan 0.000 0.507 65 Q N 5.811 125.563 119.800 -0.079 0.000 2.307 65 Q HA 0.435 4.826 4.340 0.084 0.000 0.262 65 Q C -1.407 174.518 176.000 -0.124 0.000 0.961 65 Q CA -0.708 55.031 55.803 -0.105 0.000 0.882 65 Q CB 2.013 30.659 28.738 -0.153 0.000 1.264 65 Q HN 0.490 nan 8.270 nan 0.000 0.446 66 V N 5.046 124.912 119.914 -0.079 0.000 2.461 66 V HA 0.372 4.542 4.120 0.084 0.000 0.275 66 V C -0.067 176.010 176.094 -0.027 0.000 1.047 66 V CA -0.254 62.009 62.300 -0.062 0.000 0.955 66 V CB 1.165 32.973 31.823 -0.026 0.000 0.988 66 V HN 0.722 nan 8.190 nan 0.000 0.471 67 R N 5.397 125.869 120.500 -0.046 0.000 2.337 67 R HA 0.561 4.951 4.340 0.084 0.000 0.319 67 R C -1.322 175.043 176.300 0.108 0.000 0.954 67 R CA -0.745 55.385 56.100 0.050 0.000 0.840 67 R CB 1.256 31.460 30.300 -0.159 0.000 1.164 67 R HN 0.425 nan 8.270 nan 0.000 0.472 68 L N 0.783 122.103 121.223 0.162 0.000 2.352 68 L HA 0.482 4.873 4.340 0.084 0.000 0.269 68 L C 1.480 178.426 176.870 0.126 0.000 1.034 68 L CA -0.068 54.849 54.840 0.128 0.000 0.806 68 L CB 0.917 43.033 42.059 0.095 0.000 1.244 68 L HN 0.942 nan 8.230 nan 0.000 0.447 69 G N 0.635 109.499 108.800 0.106 0.000 2.179 69 G HA2 -0.215 3.796 3.960 0.084 0.000 0.257 69 G HA3 -0.215 3.796 3.960 0.084 0.000 0.257 69 G C 0.290 175.258 174.900 0.112 0.000 1.010 69 G CA -0.039 45.111 45.100 0.083 0.000 0.736 69 G HN 0.578 nan 8.290 nan 0.000 0.513 70 E N -0.332 119.974 120.200 0.178 0.000 2.331 70 E HA 0.387 4.788 4.350 0.084 0.000 0.272 70 E C 0.753 177.542 176.600 0.314 0.000 1.036 70 E CA -0.088 56.437 56.400 0.209 0.000 0.864 70 E CB 1.660 31.429 29.700 0.116 0.000 1.035 70 E HN 0.332 nan 8.360 nan 0.000 0.408 71 D N 1.116 121.664 120.400 0.247 0.000 3.136 71 D HA -0.062 4.628 4.640 0.084 0.000 0.254 71 D C 0.016 176.523 176.300 0.344 0.000 1.563 71 D CA -0.040 54.129 54.000 0.283 0.000 1.225 71 D CB 0.256 41.139 40.800 0.138 0.000 1.079 71 D HN 0.227 nan 8.370 nan 0.000 0.314 72 N N 1.192 120.000 118.700 0.181 0.000 2.405 72 N HA 0.046 4.837 4.740 0.084 0.000 0.260 72 N C 1.176 176.698 175.510 0.020 0.000 1.152 72 N CA -0.024 53.102 53.050 0.126 0.000 0.948 72 N CB 0.533 39.068 38.487 0.080 0.000 1.111 72 N HN 0.411 nan 8.380 nan 0.000 0.485 73 I N 0.620 121.113 120.570 -0.128 0.000 3.176 73 I HA -0.012 4.209 4.170 0.084 0.000 0.275 73 I C 0.497 176.524 176.117 -0.149 0.000 1.298 73 I CA 0.835 61.950 61.300 -0.308 0.000 1.445 73 I CB -0.195 37.367 38.000 -0.730 0.000 1.075 73 I HN 0.332 nan 8.210 nan 0.000 0.482 74 N N -0.014 118.648 118.700 -0.063 0.000 2.205 74 N HA 0.263 5.054 4.740 0.084 0.000 0.201 74 N C -0.713 174.803 175.510 0.010 0.000 1.128 74 N CA -0.134 52.903 53.050 -0.022 0.000 0.867 74 N CB 1.272 39.754 38.487 -0.007 0.000 0.996 74 N HN 0.096 nan 8.380 nan 0.000 0.503 75 V N 1.395 121.323 119.914 0.023 0.000 2.686 75 V HA 0.271 4.442 4.120 0.084 0.000 0.306 75 V C -0.214 175.909 176.094 0.048 0.000 1.065 75 V CA -0.914 61.407 62.300 0.035 0.000 0.894 75 V CB 2.234 34.075 31.823 0.031 0.000 1.004 75 V HN -0.257 nan 8.190 nan 0.000 0.424 76 V N 4.408 124.350 119.914 0.047 0.000 2.415 76 V HA 0.197 4.368 4.120 0.084 0.000 0.267 76 V C 0.951 177.049 176.094 0.007 0.000 1.042 76 V CA 0.310 62.628 62.300 0.030 0.000 1.000 76 V CB 0.606 32.433 31.823 0.007 0.000 1.015 76 V HN 1.032 nan 8.190 nan 0.000 0.478 77 E N 3.336 123.539 120.200 0.005 0.000 2.473 77 E HA 0.301 4.702 4.350 0.084 0.000 0.204 77 E C 1.558 178.152 176.600 -0.010 0.000 0.994 77 E CA 0.624 57.028 56.400 0.006 0.000 0.945 77 E CB 0.927 30.641 29.700 0.024 0.000 0.990 77 E HN 1.010 nan 8.360 nan 0.000 0.493 78 G N 1.339 110.120 108.800 -0.032 0.000 2.260 78 G HA2 -0.161 3.849 3.960 0.084 0.000 0.179 78 G HA3 -0.161 3.849 3.960 0.084 0.000 0.179 78 G C 0.574 175.444 174.900 -0.049 0.000 1.002 78 G CA -0.225 44.849 45.100 -0.044 0.000 0.677 78 G HN 0.113 nan 8.290 nan 0.000 0.486 79 N N 0.742 119.418 118.700 -0.040 0.000 2.177 79 N HA 0.189 4.980 4.740 0.084 0.000 0.218 79 N C -0.027 175.457 175.510 -0.042 0.000 1.182 79 N CA 0.091 53.122 53.050 -0.031 0.000 0.882 79 N CB 0.880 39.365 38.487 -0.003 0.000 1.052 79 N HN 0.505 nan 8.380 nan 0.000 0.519 80 E N 1.139 121.283 120.200 -0.092 0.000 2.383 80 E HA 0.167 4.568 4.350 0.084 0.000 0.264 80 E C -0.175 176.309 176.600 -0.194 0.000 1.050 80 E CA 0.413 56.736 56.400 -0.128 0.000 0.896 80 E CB 0.822 30.346 29.700 -0.294 0.000 0.982 80 E HN 0.057 nan 8.360 nan 0.000 0.424 81 Q N 1.723 121.477 119.800 -0.076 0.000 2.292 81 Q HA 0.367 4.757 4.340 0.084 0.000 0.270 81 Q C -1.271 174.825 176.000 0.160 0.000 1.024 81 Q CA -0.633 55.138 55.803 -0.055 0.000 0.768 81 Q CB 1.242 29.980 28.738 0.000 0.000 1.250 81 Q HN 0.362 nan 8.270 nan 0.000 0.447 82 F N 3.441 123.372 119.950 -0.031 0.000 2.388 82 F HA 0.543 5.104 4.527 0.056 0.000 0.358 82 F C 0.004 175.779 175.800 -0.041 0.000 1.122 82 F CA -1.256 56.719 58.000 -0.041 0.000 1.056 82 F CB 0.628 39.601 39.000 -0.044 0.000 1.155 82 F HN 0.335 nan 8.300 nan 0.000 0.461 83 I N 2.126 122.776 120.570 0.134 0.000 2.478 83 I HA 0.240 4.461 4.170 0.084 0.000 0.287 83 I C -0.128 175.990 176.117 0.001 0.000 1.042 83 I CA -0.574 60.753 61.300 0.046 0.000 1.067 83 I CB 2.043 40.053 38.000 0.016 0.000 1.233 83 I HN 0.324 nan 8.210 nan 0.000 0.431 84 S N 3.852 119.543 115.700 -0.014 0.000 2.572 84 S HA 0.402 4.923 4.470 0.084 0.000 0.279 84 S C 0.426 174.992 174.600 -0.057 0.000 1.341 84 S CA -0.643 57.534 58.200 -0.038 0.000 1.043 84 S CB 1.076 64.255 63.200 -0.036 0.000 0.887 84 S HN 0.693 nan 8.310 nan 0.000 0.516 85 A N 2.075 124.859 122.820 -0.060 0.000 2.440 85 A HA 0.388 4.759 4.320 0.084 0.000 0.251 85 A C 1.262 178.801 177.584 -0.075 0.000 1.089 85 A CA -0.201 51.791 52.037 -0.076 0.000 0.779 85 A CB 0.110 19.081 19.000 -0.050 0.000 1.022 85 A HN 0.921 nan 8.150 nan 0.000 0.492 86 S N 1.225 116.859 115.700 -0.109 0.000 2.470 86 S HA 0.207 4.728 4.470 0.084 0.000 0.222 86 S C 0.528 175.090 174.600 -0.064 0.000 1.024 86 S CA 0.626 58.773 58.200 -0.089 0.000 0.931 86 S CB -0.007 63.124 63.200 -0.115 0.000 0.791 86 S HN 0.785 nan 8.310 nan 0.000 0.513 87 K N 0.218 120.572 120.400 -0.078 0.000 2.557 87 K HA 0.511 4.881 4.320 0.084 0.000 0.261 87 K C -1.857 174.761 176.600 0.031 0.000 0.932 87 K CA -0.328 55.952 56.287 -0.012 0.000 0.829 87 K CB 2.009 34.502 32.500 -0.012 0.000 1.358 87 K HN 0.109 nan 8.250 nan 0.000 0.430 88 S N 2.793 118.564 115.700 0.119 0.000 2.513 88 S HA 0.614 5.135 4.470 0.084 0.000 0.299 88 S C -0.783 173.931 174.600 0.190 0.000 1.087 88 S CA -0.696 57.617 58.200 0.187 0.000 1.012 88 S CB 0.909 64.275 63.200 0.278 0.000 1.044 88 S HN 0.455 nan 8.310 nan 0.000 0.485 89 I N 2.645 123.353 120.570 0.230 0.000 2.448 89 I HA 0.300 4.520 4.170 0.084 0.000 0.281 89 I C -0.624 175.653 176.117 0.267 0.000 1.027 89 I CA -0.716 60.721 61.300 0.227 0.000 1.111 89 I CB 1.537 39.687 38.000 0.249 0.000 1.236 89 I HN 0.250 nan 8.210 nan 0.000 0.452 90 V N 5.224 125.221 119.914 0.138 0.000 2.686 90 V HA 0.043 4.213 4.120 0.084 0.000 0.295 90 V C 0.810 176.982 176.094 0.130 0.000 1.055 90 V CA -0.282 62.068 62.300 0.083 0.000 1.050 90 V CB 0.774 32.563 31.823 -0.057 0.000 0.984 90 V HN 0.613 nan 8.190 nan 0.000 0.482 91 H N 7.934 126.947 119.070 -0.095 0.000 3.064 91 H HA -0.005 4.601 4.556 0.083 0.000 0.329 91 H C -1.395 173.837 175.328 -0.160 0.000 1.020 91 H CA -0.778 55.025 56.048 -0.409 0.000 1.402 91 H CB 1.482 30.858 29.762 -0.642 0.000 1.379 91 H HN 0.425 nan 8.280 nan 0.000 0.594 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.590 177.887 177.300 -0.004 0.000 1.145 92 P CA 0.985 63.972 63.100 -0.189 0.000 0.795 92 P CB 0.408 31.964 31.700 -0.240 0.000 0.775 93 S N -2.108 113.716 115.700 0.206 0.000 2.602 93 S HA 0.095 4.616 4.470 0.084 0.000 0.240 93 S C 0.170 174.876 174.600 0.178 0.000 0.992 93 S CA -0.598 57.719 58.200 0.196 0.000 0.971 93 S CB -0.735 62.584 63.200 0.199 0.000 0.855 93 S HN 0.085 nan 8.310 nan 0.000 0.481 94 Y N 4.163 124.506 120.300 0.071 0.000 2.721 94 Y HA 0.182 4.785 4.550 0.089 0.000 0.329 94 Y C 0.154 176.047 175.900 -0.011 0.000 1.211 94 Y CA -0.402 57.698 58.100 0.000 0.000 1.512 94 Y CB 0.120 38.581 38.460 0.000 0.000 1.249 94 Y HN 0.091 nan 8.280 nan 0.000 0.549 95 N N 3.788 122.150 118.700 -0.563 0.000 2.479 95 N HA 0.074 4.864 4.740 0.084 0.000 0.261 95 N C 0.225 175.190 175.510 -0.908 0.000 0.979 95 N CA 0.276 52.970 53.050 -0.593 0.000 0.930 95 N CB 1.422 39.741 38.487 -0.280 0.000 1.172 95 N HN 0.762 nan 8.380 nan 0.000 0.499 96 S N 2.773 117.929 115.700 -0.907 0.000 2.481 96 S HA -0.032 4.488 4.470 0.084 0.000 0.231 96 S C 1.100 175.523 174.600 -0.295 0.000 0.996 96 S CA 0.568 58.409 58.200 -0.599 0.000 0.942 96 S CB -0.182 62.867 63.200 -0.253 0.000 0.768 96 S HN 0.647 nan 8.310 nan 0.000 0.520 97 N N 1.540 120.072 118.700 -0.280 0.000 2.173 97 N HA -0.045 4.746 4.740 0.084 0.000 0.184 97 N C 1.805 177.154 175.510 -0.267 0.000 1.025 97 N CA 1.588 54.506 53.050 -0.220 0.000 0.852 97 N CB -0.222 38.161 38.487 -0.173 0.000 0.998 97 N HN 0.696 nan 8.380 nan 0.000 0.427 98 T N -1.353 113.037 114.554 -0.274 0.000 3.065 98 T HA 0.232 4.633 4.350 0.084 0.000 0.252 98 T C 0.960 175.454 174.700 -0.345 0.000 1.099 98 T CA -0.080 61.843 62.100 -0.295 0.000 1.063 98 T CB -0.093 68.659 68.868 -0.194 0.000 0.948 98 T HN 0.181 nan 8.240 nan 0.000 0.506 99 L N -0.188 120.872 121.223 -0.271 0.000 4.429 99 L HA -0.181 4.210 4.340 0.084 0.000 0.422 99 L C 0.181 177.079 176.870 0.047 0.000 1.149 99 L CA 0.175 54.966 54.840 -0.081 0.000 0.972 99 L CB -2.500 39.452 42.059 -0.179 0.000 2.059 99 L HN 0.371 nan 8.230 nan 0.000 0.870 100 N N 2.310 120.995 118.700 -0.025 0.000 2.454 100 N HA 0.071 4.862 4.740 0.084 0.000 0.260 100 N C 0.715 176.277 175.510 0.086 0.000 1.218 100 N CA 0.783 53.855 53.050 0.037 0.000 0.904 100 N CB 0.228 38.710 38.487 -0.008 0.000 1.065 100 N HN 0.260 nan 8.380 nan 0.000 0.462 101 N N 1.093 119.838 118.700 0.075 0.000 2.780 101 N HA -0.218 4.573 4.740 0.084 0.000 0.247 101 N C -1.303 174.175 175.510 -0.052 0.000 1.076 101 N CA 0.398 53.394 53.050 -0.090 0.000 0.688 101 N CB -1.122 37.228 38.487 -0.228 0.000 0.957 101 N HN 0.646 nan 8.380 nan 0.000 0.551 102 D N 1.362 121.773 120.400 0.018 0.000 2.608 102 D HA 0.427 5.118 4.640 0.084 0.000 0.224 102 D C 0.003 176.198 176.300 -0.174 0.000 1.123 102 D CA 0.068 54.070 54.000 0.004 0.000 1.030 102 D CB -0.205 40.715 40.800 0.200 0.000 1.093 102 D HN 0.505 nan 8.370 nan 0.000 0.497 103 I N 1.887 122.277 120.570 -0.299 0.000 2.752 103 I HA 0.426 4.647 4.170 0.084 0.000 0.295 103 I C -1.775 174.294 176.117 -0.079 0.000 1.219 103 I CA -0.858 60.307 61.300 -0.225 0.000 1.030 103 I CB 1.817 39.559 38.000 -0.430 0.000 1.259 103 I HN 0.138 nan 8.210 nan 0.000 0.423 104 M N 7.397 127.044 119.600 0.080 0.000 2.470 104 M HA 0.539 5.069 4.480 0.084 0.000 0.285 104 M C -2.277 174.183 176.300 0.267 0.000 1.213 104 M CA -0.634 54.792 55.300 0.210 0.000 0.901 104 M CB 2.354 35.014 32.600 0.099 0.000 1.718 104 M HN 0.527 nan 8.290 nan 0.000 0.469 105 L N 4.209 125.622 121.223 0.317 0.000 2.325 105 L HA 0.651 5.042 4.340 0.084 0.000 0.278 105 L C -1.080 175.998 176.870 0.346 0.000 1.023 105 L CA -0.677 54.346 54.840 0.305 0.000 0.811 105 L CB 2.072 44.241 42.059 0.183 0.000 1.249 105 L HN 0.650 nan 8.230 nan 0.000 0.431 106 I N 2.825 123.584 120.570 0.314 0.000 2.466 106 I HA 0.333 4.554 4.170 0.084 0.000 0.289 106 I C -0.384 175.668 176.117 -0.110 0.000 1.026 106 I CA -0.609 60.763 61.300 0.120 0.000 1.078 106 I CB 2.041 40.083 38.000 0.070 0.000 1.249 106 I HN 0.498 nan 8.210 nan 0.000 0.429 107 K N 6.769 126.889 120.400 -0.467 0.000 2.172 107 K HA 0.577 4.947 4.320 0.084 0.000 0.276 107 K C -0.892 175.422 176.600 -0.478 0.000 1.013 107 K CA -0.581 55.127 56.287 -0.965 0.000 0.913 107 K CB 1.072 32.788 32.500 -1.307 0.000 1.055 107 K HN 0.541 nan 8.250 nan 0.000 0.461 108 L N 4.679 125.646 121.223 -0.426 0.000 2.371 108 L HA 0.180 4.570 4.340 0.084 0.000 0.272 108 L C 1.366 178.113 176.870 -0.205 0.000 1.124 108 L CA -0.273 54.429 54.840 -0.230 0.000 0.816 108 L CB 0.917 42.882 42.059 -0.156 0.000 1.129 108 L HN 0.720 nan 8.230 nan 0.000 0.448 109 K N 0.806 121.128 120.400 -0.130 0.000 2.147 109 K HA -0.071 4.299 4.320 0.084 0.000 0.205 109 K C 0.494 177.046 176.600 -0.080 0.000 1.049 109 K CA 1.022 57.250 56.287 -0.098 0.000 0.936 109 K CB 0.095 32.556 32.500 -0.064 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -0.885 114.772 115.700 -0.071 0.000 2.569 110 S HA 0.642 5.163 4.470 0.084 0.000 0.280 110 S C -0.732 173.837 174.600 -0.052 0.000 1.111 110 S CA -1.221 56.949 58.200 -0.051 0.000 0.887 110 S CB 2.086 65.267 63.200 -0.031 0.000 1.095 110 S HN 0.117 nan 8.310 nan 0.000 0.476 111 A N 1.434 124.232 122.820 -0.036 0.000 2.477 111 A HA 0.668 5.039 4.320 0.084 0.000 0.246 111 A C 0.811 178.389 177.584 -0.009 0.000 1.078 111 A CA -0.066 51.957 52.037 -0.023 0.000 0.770 111 A CB -0.612 18.385 19.000 -0.005 0.000 1.011 111 A HN 1.680 nan 8.150 nan 0.000 0.494 112 A N 2.291 125.111 122.820 0.001 0.000 2.445 112 A HA 0.460 4.830 4.320 0.084 0.000 0.242 112 A C 0.847 178.440 177.584 0.015 0.000 1.075 112 A CA 0.450 52.494 52.037 0.013 0.000 0.777 112 A CB 0.035 19.051 19.000 0.028 0.000 1.013 112 A HN 1.360 nan 8.150 nan 0.000 0.493 113 S N 1.818 117.525 115.700 0.011 0.000 2.416 113 S HA 0.445 4.966 4.470 0.084 0.000 0.287 113 S C -0.222 174.389 174.600 0.019 0.000 1.139 113 S CA -0.528 57.678 58.200 0.011 0.000 1.058 113 S CB -0.771 62.430 63.200 0.001 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.495 114 L N 5.831 127.069 121.223 0.024 0.000 2.305 114 L HA 0.489 4.880 4.340 0.084 0.000 0.281 114 L C 0.261 177.147 176.870 0.027 0.000 1.085 114 L CA -0.595 54.265 54.840 0.032 0.000 0.813 114 L CB 0.556 42.639 42.059 0.040 0.000 1.157 114 L HN 0.798 nan 8.230 nan 0.000 0.436 115 N N -0.758 117.960 118.700 0.029 0.000 3.344 115 N HA 0.189 4.979 4.740 0.084 0.000 0.296 115 N C 0.369 175.897 175.510 0.029 0.000 1.571 115 N CA -0.268 52.797 53.050 0.024 0.000 0.844 115 N CB 0.509 39.005 38.487 0.016 0.000 1.718 115 N HN 0.309 nan 8.380 nan 0.000 0.589 116 S N -0.792 114.923 115.700 0.025 0.000 2.419 116 S HA -0.085 4.436 4.470 0.084 0.000 0.233 116 S C 1.237 175.854 174.600 0.028 0.000 1.016 116 S CA 0.725 58.942 58.200 0.027 0.000 0.974 116 S CB -0.416 62.797 63.200 0.021 0.000 0.786 116 S HN 0.560 nan 8.310 nan 0.000 0.492 117 R N -0.035 120.479 120.500 0.023 0.000 2.290 117 R HA 0.350 4.741 4.340 0.084 0.000 0.197 117 R C -0.669 175.646 176.300 0.025 0.000 0.913 117 R CA 0.169 56.280 56.100 0.018 0.000 1.040 117 R CB 0.667 30.975 30.300 0.014 0.000 0.992 117 R HN 0.264 nan 8.270 nan 0.000 0.500 118 V N 1.169 121.104 119.914 0.035 0.000 2.419 118 V HA 0.635 4.806 4.120 0.084 0.000 0.287 118 V C -0.810 175.322 176.094 0.064 0.000 1.017 118 V CA -0.767 61.562 62.300 0.049 0.000 0.844 118 V CB 1.390 33.239 31.823 0.043 0.000 1.011 118 V HN 0.179 nan 8.190 nan 0.000 0.429 119 A N 3.413 126.288 122.820 0.091 0.000 2.549 119 A HA 0.893 5.263 4.320 0.084 0.000 0.297 119 A C -0.092 177.586 177.584 0.156 0.000 1.061 119 A CA -0.394 51.709 52.037 0.109 0.000 0.690 119 A CB 1.962 21.028 19.000 0.110 0.000 1.287 119 A HN 0.948 nan 8.150 nan 0.000 0.402 120 S N 0.506 116.280 115.700 0.124 0.000 2.603 120 S HA 0.621 5.142 4.470 0.084 0.000 0.268 120 S C -0.099 174.558 174.600 0.096 0.000 1.317 120 S CA -0.240 58.033 58.200 0.122 0.000 1.012 120 S CB 0.834 64.085 63.200 0.085 0.000 0.926 120 S HN 1.221 nan 8.310 nan 0.000 0.539 121 I N 1.257 121.841 120.570 0.024 0.000 2.412 121 I HA 0.419 4.640 4.170 0.084 0.000 0.296 121 I C -0.019 176.044 176.117 -0.090 0.000 0.987 121 I CA -0.152 61.061 61.300 -0.145 0.000 1.180 121 I CB 1.734 39.415 38.000 -0.531 0.000 1.340 121 I HN 0.788 nan 8.210 nan 0.000 0.455 122 S N 6.674 122.322 115.700 -0.086 0.000 2.562 122 S HA 0.375 4.896 4.470 0.084 0.000 0.281 122 S C -0.024 174.545 174.600 -0.052 0.000 1.333 122 S CA -0.431 57.739 58.200 -0.051 0.000 1.052 122 S CB 0.195 63.370 63.200 -0.042 0.000 0.884 122 S HN 0.464 nan 8.310 nan 0.000 0.506 123 L N 4.413 125.621 121.223 -0.025 0.000 2.436 123 L HA 0.337 4.728 4.340 0.084 0.000 0.265 123 L C -1.771 175.093 176.870 -0.010 0.000 1.168 123 L CA -1.918 52.918 54.840 -0.007 0.000 0.815 123 L CB 0.110 42.173 42.059 0.007 0.000 1.109 123 L HN 0.399 nan 8.230 nan 0.000 0.462 124 P HA 0.082 nan 4.420 nan 0.000 0.274 124 P C 0.107 177.404 177.300 -0.005 0.000 1.237 124 P CA -0.321 62.774 63.100 -0.009 0.000 0.793 124 P CB 0.804 32.501 31.700 -0.006 0.000 0.977 125 T N -2.998 111.548 114.554 -0.013 0.000 3.014 125 T HA 0.170 4.571 4.350 0.084 0.000 0.250 125 T C 0.721 175.412 174.700 -0.014 0.000 1.060 125 T CA 0.148 62.242 62.100 -0.011 0.000 1.040 125 T CB -0.258 68.602 68.868 -0.013 0.000 0.971 125 T HN 0.597 nan 8.240 nan 0.000 0.497 126 S N -0.382 115.305 115.700 -0.022 0.000 2.607 126 S HA 0.599 5.120 4.470 0.084 0.000 0.273 126 S C -0.416 174.160 174.600 -0.040 0.000 1.148 126 S CA -1.054 57.130 58.200 -0.028 0.000 0.833 126 S CB 0.903 64.085 63.200 -0.031 0.000 1.130 126 S HN 0.344 nan 8.310 nan 0.000 0.470 127 c N 2.127 120.698 118.600 -0.048 0.000 2.676 127 c HA 0.714 5.335 4.570 0.084 0.000 0.416 127 c C 1.527 175.554 174.090 -0.105 0.000 1.299 127 c CA 0.056 56.340 56.329 -0.075 0.000 2.048 127 c CB -0.594 41.874 42.510 -0.069 0.000 2.713 127 c HN 1.063 nan 8.230 nan 0.000 0.624 128 A N 2.924 125.645 122.820 -0.165 0.000 2.272 128 A HA 0.614 4.984 4.320 0.084 0.000 0.275 128 A C 0.253 177.726 177.584 -0.185 0.000 1.096 128 A CA -0.094 51.833 52.037 -0.182 0.000 0.822 128 A CB 0.227 19.081 19.000 -0.243 0.000 1.088 128 A HN 0.873 nan 8.150 nan 0.000 0.495 129 S N -0.555 115.054 115.700 -0.152 0.000 2.578 129 S HA 0.636 5.156 4.470 0.084 0.000 0.301 129 S C 0.265 174.790 174.600 -0.125 0.000 1.091 129 S CA -0.058 58.070 58.200 -0.120 0.000 1.032 129 S CB 1.593 64.746 63.200 -0.078 0.000 1.064 129 S HN 1.330 nan 8.310 nan 0.000 0.508 130 A N 0.789 123.553 122.820 -0.094 0.000 2.565 130 A HA 0.468 4.838 4.320 0.084 0.000 0.237 130 A C 1.500 179.047 177.584 -0.062 0.000 1.053 130 A CA 0.661 52.656 52.037 -0.069 0.000 0.755 130 A CB -1.111 17.867 19.000 -0.037 0.000 0.980 130 A HN 1.865 nan 8.150 nan 0.000 0.506 131 G N 1.669 110.431 108.800 -0.063 0.000 2.234 131 G HA2 -0.208 3.803 3.960 0.084 0.000 0.235 131 G HA3 -0.208 3.803 3.960 0.084 0.000 0.235 131 G C 0.509 175.374 174.900 -0.058 0.000 0.997 131 G CA 0.358 45.425 45.100 -0.054 0.000 0.623 131 G HN 1.285 nan 8.290 nan 0.000 0.514 132 T N 2.765 117.274 114.554 -0.076 0.000 2.902 132 T HA 0.407 4.808 4.350 0.084 0.000 0.301 132 T C 0.440 175.100 174.700 -0.067 0.000 1.012 132 T CA 0.309 62.364 62.100 -0.074 0.000 1.151 132 T CB 1.077 69.884 68.868 -0.101 0.000 0.946 132 T HN 0.409 nan 8.240 nan 0.000 0.542 133 Q N 1.508 121.282 119.800 -0.043 0.000 2.286 133 Q HA 0.386 4.777 4.340 0.084 0.000 0.257 133 Q C -0.607 175.380 176.000 -0.023 0.000 0.941 133 Q CA -0.357 55.431 55.803 -0.025 0.000 0.912 133 Q CB 0.717 29.455 28.738 -0.000 0.000 1.192 133 Q HN 0.703 nan 8.270 nan 0.000 0.410 134 c N 1.999 120.589 118.600 -0.017 0.000 2.971 134 c HA 0.631 5.251 4.570 0.084 0.000 0.310 134 c C -0.817 173.286 174.090 0.022 0.000 1.285 134 c CA -0.902 55.420 56.329 -0.012 0.000 1.593 134 c CB 1.306 43.790 42.510 -0.043 0.000 2.076 134 c HN 0.742 nan 8.230 nan 0.000 0.472 135 L N 2.180 123.425 121.223 0.036 0.000 2.305 135 L HA 0.725 5.116 4.340 0.084 0.000 0.284 135 L C -0.856 176.036 176.870 0.037 0.000 1.013 135 L CA -0.029 54.848 54.840 0.061 0.000 0.819 135 L CB 0.463 42.581 42.059 0.098 0.000 1.227 135 L HN 0.579 nan 8.230 nan 0.000 0.417 136 I N 4.191 124.768 120.570 0.012 0.000 2.441 136 I HA 0.633 4.853 4.170 0.084 0.000 0.295 136 I C -0.309 175.785 176.117 -0.039 0.000 0.994 136 I CA -0.362 60.937 61.300 -0.001 0.000 1.144 136 I CB 1.937 39.937 38.000 0.000 0.000 1.314 136 I HN 0.724 nan 8.210 nan 0.000 0.445 137 S N 3.303 118.974 115.700 -0.048 0.000 2.564 137 S HA 1.004 5.524 4.470 0.084 0.000 0.274 137 S C -0.537 173.958 174.600 -0.175 0.000 1.124 137 S CA -0.753 57.346 58.200 -0.169 0.000 0.869 137 S CB 2.491 65.548 63.200 -0.239 0.000 1.105 137 S HN 1.119 nan 8.310 nan 0.000 0.472 138 G N -0.206 108.401 108.800 -0.322 0.000 2.328 138 G HA2 0.399 4.410 3.960 0.084 0.000 0.295 138 G HA3 0.399 4.410 3.960 0.084 0.000 0.295 138 G C -1.415 173.267 174.900 -0.364 0.000 1.413 138 G CA -0.798 44.138 45.100 -0.274 0.000 0.817 138 G HN 0.639 nan 8.290 nan 0.000 0.546 139 W N 1.203 122.468 121.300 -0.058 0.000 3.067 139 W HA 0.394 5.069 4.660 0.025 0.000 0.417 139 W C 1.029 177.576 176.519 0.047 0.000 1.029 139 W CA -0.077 57.192 57.345 -0.125 0.000 1.992 139 W CB 0.854 30.036 29.460 -0.463 0.000 1.122 139 W HN 0.794 nan 8.180 nan 0.000 0.681 140 G N 1.074 110.033 108.800 0.265 0.000 2.588 140 G HA2 -0.045 3.966 3.960 0.084 0.000 0.278 140 G HA3 -0.045 3.966 3.960 0.084 0.000 0.278 140 G C 0.029 174.917 174.900 -0.021 0.000 1.307 140 G CA -0.453 44.815 45.100 0.281 0.000 1.016 140 G HN -0.069 nan 8.290 nan 0.000 0.503 141 N N -0.703 117.802 118.700 -0.326 0.000 2.356 141 N HA -0.023 4.768 4.740 0.084 0.000 0.252 141 N C 1.484 176.839 175.510 -0.258 0.000 1.241 141 N CA 0.829 53.497 53.050 -0.637 0.000 0.861 141 N CB 0.939 39.113 38.487 -0.521 0.000 1.075 141 N HN 0.485 nan 8.380 nan 0.000 0.461 142 T N -0.773 113.645 114.554 -0.227 0.000 3.069 142 T HA 0.235 4.635 4.350 0.084 0.000 0.252 142 T C 0.207 174.858 174.700 -0.082 0.000 1.053 142 T CA 0.026 62.059 62.100 -0.111 0.000 0.964 142 T CB 0.215 69.037 68.868 -0.077 0.000 1.005 142 T HN 0.178 nan 8.240 nan 0.000 0.532 143 K N 1.974 122.314 120.400 -0.100 0.000 2.221 143 K HA 0.462 4.833 4.320 0.084 0.000 0.258 143 K C 0.945 177.522 176.600 -0.039 0.000 0.944 143 K CA -0.233 56.019 56.287 -0.057 0.000 0.823 143 K CB 1.931 34.400 32.500 -0.052 0.000 1.113 143 K HN 0.227 nan 8.250 nan 0.000 0.431 144 S N -0.429 115.260 115.700 -0.017 0.000 2.478 144 S HA -0.050 4.471 4.470 0.084 0.000 0.222 144 S C 1.635 176.237 174.600 0.004 0.000 1.008 144 S CA 0.864 59.063 58.200 -0.002 0.000 0.928 144 S CB 0.266 63.469 63.200 0.006 0.000 0.781 144 S HN 0.504 nan 8.310 nan 0.000 0.518 145 S N 0.538 116.238 115.700 0.000 0.000 2.691 145 S HA 0.510 5.030 4.470 0.084 0.000 0.241 145 S C 1.166 175.771 174.600 0.007 0.000 1.077 145 S CA 0.381 58.585 58.200 0.006 0.000 0.900 145 S CB -0.337 62.867 63.200 0.006 0.000 0.805 145 S HN 0.667 nan 8.310 nan 0.000 0.529 146 G N 0.221 109.021 108.800 0.001 0.000 2.773 146 G HA2 0.529 4.540 3.960 0.084 0.000 0.186 146 G HA3 0.529 4.540 3.960 0.084 0.000 0.186 146 G C -1.128 173.770 174.900 -0.004 0.000 1.411 146 G CA -0.157 44.947 45.100 0.006 0.000 1.054 146 G HN 0.362 nan 8.290 nan 0.000 0.579 147 T N -0.164 114.393 114.554 0.004 0.000 2.937 147 T HA 0.577 4.978 4.350 0.084 0.000 0.297 147 T C -1.014 173.683 174.700 -0.006 0.000 0.991 147 T CA -0.271 61.826 62.100 -0.005 0.000 0.990 147 T CB 1.388 70.320 68.868 0.106 0.000 0.991 147 T HN 0.586 nan 8.240 nan 0.000 0.440 148 S N 2.818 118.445 115.700 -0.121 0.000 2.649 148 S HA 0.589 5.110 4.470 0.084 0.000 0.274 148 S C -1.780 172.716 174.600 -0.174 0.000 1.176 148 S CA -0.599 57.572 58.200 -0.048 0.000 0.988 148 S CB 0.534 63.717 63.200 -0.027 0.000 1.071 148 S HN 0.562 nan 8.310 nan 0.000 0.478 149 Y N 4.877 125.208 120.300 0.051 0.000 2.328 149 Y HA 0.497 5.095 4.550 0.081 0.000 0.337 149 Y C -1.635 174.304 175.900 0.065 0.000 1.008 149 Y CA -1.520 56.621 58.100 0.067 0.000 1.129 149 Y CB 1.242 39.749 38.460 0.078 0.000 1.185 149 Y HN 0.514 nan 8.280 nan 0.000 0.476 150 P HA 0.167 nan 4.420 nan 0.000 0.278 150 P C -0.496 176.928 177.300 0.206 0.000 1.258 150 P CA -0.288 62.900 63.100 0.146 0.000 0.811 150 P CB 1.806 33.560 31.700 0.092 0.000 1.063 151 D N -0.571 119.928 120.400 0.166 0.000 2.324 151 D HA 0.030 4.720 4.640 0.084 0.000 0.212 151 D C 0.794 177.259 176.300 0.276 0.000 0.984 151 D CA 0.760 54.855 54.000 0.159 0.000 0.885 151 D CB 0.362 41.216 40.800 0.089 0.000 0.996 151 D HN 0.260 nan 8.370 nan 0.000 0.505 152 V N 0.001 120.057 119.914 0.235 0.000 2.863 152 V HA 0.386 4.556 4.120 0.084 0.000 0.307 152 V C 0.116 176.251 176.094 0.070 0.000 1.061 152 V CA -1.180 61.258 62.300 0.229 0.000 1.024 152 V CB 1.645 33.525 31.823 0.096 0.000 1.049 152 V HN -0.128 nan 8.190 nan 0.000 0.471 153 L N 3.397 124.533 121.223 -0.145 0.000 2.410 153 L HA 0.404 4.794 4.340 0.084 0.000 0.273 153 L C 0.229 176.824 176.870 -0.459 0.000 1.152 153 L CA 0.627 55.032 54.840 -0.725 0.000 0.855 153 L CB -0.044 41.550 42.059 -0.775 0.000 1.129 153 L HN 0.750 nan 8.230 nan 0.000 0.463 154 K N 4.025 124.133 120.400 -0.485 0.000 2.156 154 K HA 0.549 4.920 4.320 0.084 0.000 0.250 154 K C -1.103 175.235 176.600 -0.436 0.000 0.955 154 K CA -0.451 55.611 56.287 -0.374 0.000 0.855 154 K CB 1.729 34.084 32.500 -0.242 0.000 1.101 154 K HN 0.601 nan 8.250 nan 0.000 0.434 155 c N 1.572 119.823 118.600 -0.581 0.000 2.802 155 c HA 0.666 5.287 4.570 0.084 0.000 0.307 155 c C -1.107 172.685 174.090 -0.496 0.000 1.222 155 c CA -0.823 55.122 56.329 -0.641 0.000 1.580 155 c CB 1.442 43.331 42.510 -1.035 0.000 2.119 155 c HN 0.754 nan 8.230 nan 0.000 0.479 156 L N 2.638 123.773 121.223 -0.148 0.000 2.505 156 L HA 0.514 4.905 4.340 0.084 0.000 0.266 156 L C -0.926 176.049 176.870 0.174 0.000 0.954 156 L CA -0.165 54.731 54.840 0.094 0.000 0.852 156 L CB 1.150 43.262 42.059 0.089 0.000 1.282 156 L HN 0.616 nan 8.230 nan 0.000 0.403 157 K N 4.130 124.695 120.400 0.274 0.000 2.227 157 K HA 0.841 5.212 4.320 0.084 0.000 0.280 157 K C -0.844 175.897 176.600 0.235 0.000 1.041 157 K CA -0.287 56.124 56.287 0.206 0.000 0.905 157 K CB 1.462 34.071 32.500 0.182 0.000 1.068 157 K HN 0.720 nan 8.250 nan 0.000 0.470 158 A N 4.424 127.319 122.820 0.125 0.000 2.520 158 A HA 0.576 4.947 4.320 0.084 0.000 0.298 158 A C -2.810 174.712 177.584 -0.103 0.000 1.051 158 A CA -1.503 50.541 52.037 0.012 0.000 0.690 158 A CB 1.521 20.531 19.000 0.017 0.000 1.281 158 A HN 0.434 nan 8.150 nan 0.000 0.402 159 P HA 0.479 nan 4.420 nan 0.000 0.286 159 P C -0.442 176.784 177.300 -0.123 0.000 1.261 159 P CA -0.301 62.707 63.100 -0.154 0.000 0.821 159 P CB 0.814 32.414 31.700 -0.166 0.000 1.013 160 I N 2.313 122.837 120.570 -0.078 0.000 2.648 160 I HA 0.036 4.256 4.170 0.084 0.000 0.284 160 I C 0.878 176.983 176.117 -0.021 0.000 1.153 160 I CA 0.063 61.348 61.300 -0.025 0.000 1.426 160 I CB -0.064 37.847 38.000 -0.149 0.000 1.381 160 I HN 0.134 nan 8.210 nan 0.000 0.571 161 L N 5.201 126.450 121.223 0.044 0.000 2.375 161 L HA 0.320 4.711 4.340 0.084 0.000 0.268 161 L C 0.662 177.557 176.870 0.041 0.000 1.058 161 L CA -0.683 54.172 54.840 0.025 0.000 0.803 161 L CB 1.467 43.547 42.059 0.036 0.000 1.212 161 L HN 0.689 nan 8.230 nan 0.000 0.451 162 S N -1.072 114.642 115.700 0.022 0.000 2.563 162 S HA -0.072 4.449 4.470 0.084 0.000 0.284 162 S C 0.632 175.262 174.600 0.050 0.000 1.331 162 S CA -0.334 57.880 58.200 0.025 0.000 1.047 162 S CB 0.955 64.164 63.200 0.015 0.000 0.859 162 S HN 0.765 nan 8.310 nan 0.000 0.514 163 D N 2.195 122.625 120.400 0.051 0.000 2.123 163 D HA -0.183 4.507 4.640 0.084 0.000 0.196 163 D C 2.154 178.491 176.300 0.062 0.000 0.992 163 D CA 2.100 56.141 54.000 0.069 0.000 0.833 163 D CB -0.363 40.471 40.800 0.057 0.000 0.954 163 D HN 0.706 nan 8.370 nan 0.000 0.455 164 S N -0.634 115.093 115.700 0.044 0.000 2.368 164 S HA -0.209 4.312 4.470 0.084 0.000 0.225 164 S C 2.172 176.796 174.600 0.040 0.000 1.030 164 S CA 1.606 59.830 58.200 0.039 0.000 0.999 164 S CB -0.941 62.275 63.200 0.026 0.000 0.844 164 S HN 0.358 nan 8.310 nan 0.000 0.459 165 S N 0.606 116.327 115.700 0.036 0.000 2.402 165 S HA -0.102 4.419 4.470 0.084 0.000 0.229 165 S C 2.120 176.747 174.600 0.046 0.000 1.021 165 S CA 0.744 58.962 58.200 0.030 0.000 0.974 165 S CB -1.322 61.890 63.200 0.021 0.000 0.800 165 S HN 0.686 nan 8.310 nan 0.000 0.484 166 c N 2.156 120.802 118.600 0.076 0.000 2.436 166 c HA 0.052 4.673 4.570 0.084 0.000 0.277 166 c C 2.715 176.897 174.090 0.154 0.000 1.241 166 c CA 1.279 57.681 56.329 0.122 0.000 1.721 166 c CB -1.208 41.378 42.510 0.126 0.000 2.043 166 c HN 0.670 nan 8.230 nan 0.000 0.472 167 K N 0.511 120.983 120.400 0.121 0.000 2.097 167 K HA -0.097 4.274 4.320 0.084 0.000 0.206 167 K C 2.235 178.893 176.600 0.097 0.000 1.049 167 K CA 1.785 58.146 56.287 0.124 0.000 0.933 167 K CB -0.218 32.337 32.500 0.092 0.000 0.717 167 K HN 0.429 nan 8.250 nan 0.000 0.442 168 S N 0.661 116.395 115.700 0.057 0.000 2.402 168 S HA -0.094 4.426 4.470 0.084 0.000 0.229 168 S C 2.047 176.637 174.600 -0.016 0.000 1.021 168 S CA 1.081 59.295 58.200 0.023 0.000 0.974 168 S CB -0.113 63.094 63.200 0.011 0.000 0.800 168 S HN 0.431 nan 8.310 nan 0.000 0.484 169 A N -0.036 122.755 122.820 -0.049 0.000 1.930 169 A HA 0.049 4.420 4.320 0.084 0.000 0.217 169 A C 0.382 177.740 177.584 -0.378 0.000 1.175 169 A CA 0.977 52.870 52.037 -0.241 0.000 0.627 169 A CB -0.264 18.555 19.000 -0.302 0.000 0.815 169 A HN 0.528 nan 8.150 nan 0.000 0.443 170 Y N -0.471 119.864 120.300 0.058 0.000 2.584 170 Y HA 0.338 4.939 4.550 0.085 0.000 0.358 170 Y C -2.724 173.242 175.900 0.110 0.000 1.028 170 Y CA -3.241 54.928 58.100 0.115 0.000 1.148 170 Y CB 0.442 39.013 38.460 0.185 0.000 1.126 170 Y HN 0.094 nan 8.280 nan 0.000 0.658 171 P HA 0.078 nan 4.420 nan 0.000 0.262 171 P C 1.032 178.409 177.300 0.129 0.000 1.182 171 P CA 1.427 64.601 63.100 0.122 0.000 0.761 171 P CB 0.788 32.531 31.700 0.073 0.000 0.795 172 G N 2.835 111.697 108.800 0.103 0.000 2.168 172 G HA2 -0.315 3.695 3.960 0.084 0.000 0.263 172 G HA3 -0.315 3.695 3.960 0.084 0.000 0.263 172 G C 0.630 175.578 174.900 0.079 0.000 0.977 172 G CA 0.435 45.580 45.100 0.075 0.000 0.659 172 G HN 0.588 nan 8.290 nan 0.000 0.533 173 Q N -1.119 118.767 119.800 0.143 0.000 2.245 173 Q HA 0.354 4.745 4.340 0.084 0.000 0.250 173 Q C 0.632 176.765 176.000 0.221 0.000 0.830 173 Q CA -0.188 55.704 55.803 0.149 0.000 0.950 173 Q CB 1.117 29.996 28.738 0.234 0.000 1.124 173 Q HN 0.479 nan 8.270 nan 0.000 0.502 174 I N 2.911 123.611 120.570 0.217 0.000 2.312 174 I HA 0.151 4.372 4.170 0.084 0.000 0.291 174 I C 0.800 176.999 176.117 0.136 0.000 1.031 174 I CA 0.128 61.546 61.300 0.198 0.000 1.293 174 I CB 0.462 38.564 38.000 0.170 0.000 1.403 174 I HN 0.092 nan 8.210 nan 0.000 0.484 175 T N 1.611 116.243 114.554 0.130 0.000 2.897 175 T HA 0.228 4.629 4.350 0.084 0.000 0.278 175 T C 1.262 176.018 174.700 0.094 0.000 0.981 175 T CA -0.203 61.953 62.100 0.092 0.000 0.973 175 T CB 1.202 70.116 68.868 0.076 0.000 1.092 175 T HN 0.574 nan 8.240 nan 0.000 0.543 176 S N 0.208 115.949 115.700 0.067 0.000 2.547 176 S HA -0.053 4.468 4.470 0.084 0.000 0.235 176 S C 0.967 175.610 174.600 0.072 0.000 0.980 176 S CA 0.193 58.428 58.200 0.059 0.000 0.941 176 S CB -0.647 62.568 63.200 0.025 0.000 0.763 176 S HN 0.710 nan 8.310 nan 0.000 0.532 177 N N 0.784 119.542 118.700 0.098 0.000 2.251 177 N HA 0.374 5.165 4.740 0.084 0.000 0.217 177 N C -0.479 175.157 175.510 0.210 0.000 1.124 177 N CA 0.223 53.364 53.050 0.151 0.000 0.843 177 N CB 0.332 38.924 38.487 0.175 0.000 1.024 177 N HN 0.522 nan 8.380 nan 0.000 0.501 178 M N 0.332 120.043 119.600 0.185 0.000 2.518 178 M HA 0.466 4.997 4.480 0.084 0.000 0.300 178 M C -1.234 175.194 176.300 0.212 0.000 1.175 178 M CA -1.026 54.360 55.300 0.142 0.000 0.890 178 M CB 2.551 35.219 32.600 0.113 0.000 1.710 178 M HN -0.042 nan 8.290 nan 0.000 0.453 179 F N -0.885 119.111 119.950 0.077 0.000 2.626 179 F HA 0.848 5.423 4.527 0.081 0.000 0.311 179 F C -1.413 174.435 175.800 0.080 0.000 1.088 179 F CA -1.207 56.832 58.000 0.065 0.000 0.949 179 F CB 0.851 39.886 39.000 0.059 0.000 1.322 179 F HN 0.480 nan 8.300 nan 0.000 0.461 180 c N 2.295 121.038 118.600 0.238 0.000 2.370 180 c HA 0.957 5.577 4.570 0.084 0.000 0.354 180 c C 0.232 174.513 174.090 0.318 0.000 1.218 180 c CA 0.047 56.473 56.329 0.162 0.000 2.154 180 c CB 0.366 42.945 42.510 0.116 0.000 2.391 180 c HN 1.074 nan 8.230 nan 0.000 0.540 181 A N 1.996 124.990 122.820 0.289 0.000 2.549 181 A HA 0.978 5.348 4.320 0.084 0.000 0.297 181 A C -0.066 177.577 177.584 0.098 0.000 1.061 181 A CA 0.390 52.522 52.037 0.157 0.000 0.690 181 A CB 1.260 20.287 19.000 0.044 0.000 1.287 181 A HN 2.121 nan 8.150 nan 0.000 0.402 182 G N -0.395 108.339 108.800 -0.110 0.000 2.250 182 G HA2 0.307 4.317 3.960 0.084 0.000 0.189 182 G HA3 0.307 4.317 3.960 0.084 0.000 0.189 182 G C -1.576 173.020 174.900 -0.505 0.000 1.298 182 G CA -0.171 44.818 45.100 -0.185 0.000 1.246 182 G HN 1.382 nan 8.290 nan 0.000 0.513 183 Y N 0.379 120.713 120.300 0.057 0.000 2.332 183 Y HA 0.546 5.146 4.550 0.083 0.000 0.325 183 Y C 1.266 177.182 175.900 0.027 0.000 1.054 183 Y CA -0.786 57.337 58.100 0.038 0.000 1.119 183 Y CB 1.728 40.208 38.460 0.033 0.000 1.168 183 Y HN 0.433 nan 8.280 nan 0.000 0.439 184 L N 2.067 123.364 121.223 0.124 0.000 2.265 184 L HA -0.160 4.230 4.340 0.084 0.000 0.215 184 L C 2.247 179.158 176.870 0.070 0.000 1.117 184 L CA 1.243 56.124 54.840 0.068 0.000 0.782 184 L CB -0.053 42.026 42.059 0.033 0.000 0.914 184 L HN 0.728 nan 8.230 nan 0.000 0.441 185 E N 1.014 121.274 120.200 0.100 0.000 2.338 185 E HA -0.002 4.399 4.350 0.084 0.000 0.197 185 E C 1.051 177.683 176.600 0.052 0.000 1.007 185 E CA 0.845 57.283 56.400 0.065 0.000 0.849 185 E CB -0.172 29.564 29.700 0.059 0.000 0.774 185 E HN 0.352 nan 8.360 nan 0.000 0.506 186 G N -0.360 108.488 108.800 0.080 0.000 2.756 186 G HA2 0.049 4.060 3.960 0.084 0.000 0.678 186 G HA3 0.049 4.060 3.960 0.084 0.000 0.678 186 G C 0.684 175.605 174.900 0.036 0.000 1.349 186 G CA 0.474 45.610 45.100 0.060 0.000 0.847 186 G HN 0.988 nan 8.290 nan 0.000 0.548 187 G N -1.296 107.519 108.800 0.025 0.000 2.258 187 G HA2 -0.143 3.868 3.960 0.084 0.000 0.233 187 G HA3 -0.143 3.868 3.960 0.084 0.000 0.233 187 G C 0.247 175.142 174.900 -0.008 0.000 1.006 187 G CA 1.400 46.497 45.100 -0.005 0.000 0.620 187 G HN 1.386 nan 8.290 nan 0.000 0.511 188 K N 0.587 121.003 120.400 0.028 0.000 2.578 188 K HA 0.601 4.971 4.320 0.084 0.000 0.250 188 K C -1.669 175.037 176.600 0.177 0.000 0.955 188 K CA -0.722 55.602 56.287 0.062 0.000 0.825 188 K CB 2.186 34.650 32.500 -0.061 0.000 1.151 188 K HN 0.157 nan 8.250 nan 0.000 0.432 189 D N 0.456 120.936 120.400 0.133 0.000 2.710 189 D HA 0.142 4.833 4.640 0.084 0.000 0.276 189 D C -0.837 175.532 176.300 0.114 0.000 1.267 189 D CA -0.302 53.784 54.000 0.144 0.000 0.772 189 D CB 1.656 42.520 40.800 0.107 0.000 1.299 189 D HN 0.395 nan 8.370 nan 0.000 0.421 190 S N -0.297 115.486 115.700 0.139 0.000 2.655 190 S HA 0.738 5.258 4.470 0.084 0.000 0.265 190 S C 0.164 174.804 174.600 0.066 0.000 1.240 190 S CA -0.412 57.854 58.200 0.110 0.000 0.986 190 S CB 1.372 64.675 63.200 0.170 0.000 0.985 190 S HN 0.709 nan 8.310 nan 0.000 0.562 191 c N -0.573 118.069 118.600 0.070 0.000 3.293 191 c HA 0.510 5.131 4.570 0.084 0.000 0.362 191 c C -1.316 172.843 174.090 0.114 0.000 1.539 191 c CA -0.512 55.855 56.329 0.064 0.000 1.201 191 c CB 0.743 43.267 42.510 0.024 0.000 1.770 191 c HN 1.021 nan 8.230 nan 0.000 0.440 192 Q N 0.719 120.597 119.800 0.131 0.000 2.304 192 Q HA 0.391 4.782 4.340 0.084 0.000 0.315 192 Q C 1.080 177.273 176.000 0.321 0.000 1.075 192 Q CA 2.365 58.297 55.803 0.215 0.000 0.988 192 Q CB 0.105 28.981 28.738 0.229 0.000 1.146 192 Q HN 1.587 nan 8.270 nan 0.000 0.383 193 G N 2.553 111.563 108.800 0.351 0.000 2.241 193 G HA2 -0.262 3.749 3.960 0.084 0.000 0.244 193 G HA3 -0.262 3.749 3.960 0.084 0.000 0.244 193 G C 0.541 175.694 174.900 0.422 0.000 0.998 193 G CA 0.209 45.577 45.100 0.447 0.000 0.621 193 G HN 0.653 nan 8.290 nan 0.000 0.519 194 D N 1.078 121.653 120.400 0.292 0.000 2.333 194 D HA 0.177 4.868 4.640 0.084 0.000 0.208 194 D C 1.367 177.788 176.300 0.202 0.000 0.984 194 D CA 0.750 54.888 54.000 0.231 0.000 0.873 194 D CB 0.004 40.899 40.800 0.159 0.000 0.935 194 D HN 0.361 nan 8.370 nan 0.000 0.521 195 S N -0.230 115.596 115.700 0.210 0.000 2.715 195 S HA 0.187 4.708 4.470 0.084 0.000 0.318 195 S C 1.573 176.210 174.600 0.062 0.000 1.242 195 S CA 0.971 59.283 58.200 0.187 0.000 1.044 195 S CB 0.479 63.847 63.200 0.281 0.000 0.760 195 S HN 0.514 nan 8.310 nan 0.000 0.501 196 G N 2.410 111.232 108.800 0.037 0.000 2.225 196 G HA2 -0.195 3.815 3.960 0.084 0.000 0.254 196 G HA3 -0.195 3.815 3.960 0.084 0.000 0.254 196 G C 0.424 175.368 174.900 0.073 0.000 0.988 196 G CA 0.037 45.138 45.100 0.001 0.000 0.625 196 G HN 1.140 nan 8.290 nan 0.000 0.527 197 G N 0.560 109.430 108.800 0.117 0.000 2.616 197 G HA2 0.630 4.641 3.960 0.084 0.000 0.268 197 G HA3 0.630 4.641 3.960 0.084 0.000 0.268 197 G C -2.014 172.977 174.900 0.150 0.000 1.213 197 G CA -0.392 44.790 45.100 0.137 0.000 0.926 197 G HN 0.315 nan 8.290 nan 0.000 0.523 198 P HA 0.294 nan 4.420 nan 0.000 0.284 198 P C -0.763 176.605 177.300 0.114 0.000 1.253 198 P CA -0.340 62.860 63.100 0.166 0.000 0.800 198 P CB 1.791 33.671 31.700 0.300 0.000 0.961 199 V N 4.008 123.965 119.914 0.071 0.000 2.326 199 V HA 0.220 4.390 4.120 0.084 0.000 0.281 199 V C 0.258 176.362 176.094 0.017 0.000 1.015 199 V CA -0.641 61.659 62.300 0.000 0.000 0.823 199 V CB 1.734 33.507 31.823 -0.083 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.436 200 V N 4.246 124.166 119.914 0.010 0.000 2.417 200 V HA 0.481 4.652 4.120 0.084 0.000 0.291 200 V C -0.260 175.819 176.094 -0.025 0.000 1.024 200 V CA -0.316 61.962 62.300 -0.038 0.000 0.861 200 V CB 1.746 33.521 31.823 -0.079 0.000 0.985 200 V HN 0.983 nan 8.190 nan 0.000 0.436 201 c N 2.729 121.301 118.600 -0.047 0.000 2.364 201 c HA 0.512 5.133 4.570 0.084 0.000 0.324 201 c C 0.909 174.972 174.090 -0.046 0.000 1.234 201 c CA -0.836 55.465 56.329 -0.047 0.000 1.417 201 c CB 0.443 42.907 42.510 -0.076 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 S N 1.397 117.079 115.700 -0.029 0.000 3.549 202 S HA -0.126 4.395 4.470 0.084 0.000 0.366 202 S C 1.236 175.819 174.600 -0.029 0.000 1.012 202 S CA 1.666 59.852 58.200 -0.024 0.000 1.141 202 S CB -1.473 61.709 63.200 -0.030 0.000 0.910 202 S HN 2.431 nan 8.310 nan 0.000 0.471 203 G N -0.609 108.170 108.800 -0.034 0.000 2.148 203 G HA2 -0.300 3.711 3.960 0.084 0.000 0.254 203 G HA3 -0.300 3.711 3.960 0.084 0.000 0.254 203 G C -0.245 174.603 174.900 -0.087 0.000 0.981 203 G CA 0.610 45.680 45.100 -0.050 0.000 0.670 203 G HN 0.567 nan 8.290 nan 0.000 0.528 204 K N -0.359 119.988 120.400 -0.088 0.000 2.316 204 K HA 0.593 4.963 4.320 0.084 0.000 0.251 204 K C -0.388 176.152 176.600 -0.101 0.000 0.934 204 K CA -1.369 54.865 56.287 -0.089 0.000 0.802 204 K CB 2.280 34.746 32.500 -0.057 0.000 1.171 204 K HN 0.242 nan 8.250 nan 0.000 0.426 205 L N 3.713 124.875 121.223 -0.101 0.000 2.433 205 L HA 0.042 4.432 4.340 0.084 0.000 0.284 205 L C 0.900 177.780 176.870 0.016 0.000 1.120 205 L CA 0.768 55.570 54.840 -0.064 0.000 0.879 205 L CB 0.151 42.175 42.059 -0.057 0.000 1.232 205 L HN 0.433 nan 8.230 nan 0.000 0.454 206 Q N 3.558 123.380 119.800 0.035 0.000 2.391 206 Q HA 0.382 4.773 4.340 0.084 0.000 0.211 206 Q C 0.565 176.735 176.000 0.283 0.000 0.908 206 Q CA 0.622 56.471 55.803 0.076 0.000 0.920 206 Q CB 1.146 29.848 28.738 -0.060 0.000 1.056 206 Q HN 0.770 nan 8.270 nan 0.000 0.523 207 G N 0.195 109.168 108.800 0.288 0.000 2.672 207 G HA2 0.676 4.686 3.960 0.084 0.000 0.292 207 G HA3 0.676 4.686 3.960 0.084 0.000 0.292 207 G C -1.371 173.648 174.900 0.199 0.000 1.375 207 G CA -0.565 44.742 45.100 0.344 0.000 0.890 207 G HN 0.016 nan 8.290 nan 0.000 0.476 208 I N 0.663 121.352 120.570 0.198 0.000 2.498 208 I HA 0.251 4.472 4.170 0.084 0.000 0.290 208 I C -0.003 176.261 176.117 0.245 0.000 1.032 208 I CA -1.087 60.322 61.300 0.181 0.000 1.073 208 I CB 2.423 40.491 38.000 0.112 0.000 1.251 208 I HN 0.163 nan 8.210 nan 0.000 0.426 209 V N 5.023 125.100 119.914 0.272 0.000 2.475 209 V HA -0.042 4.129 4.120 0.084 0.000 0.292 209 V C 0.847 176.998 176.094 0.094 0.000 1.003 209 V CA 0.802 63.215 62.300 0.188 0.000 1.120 209 V CB 0.617 32.561 31.823 0.202 0.000 0.937 209 V HN 0.983 nan 8.190 nan 0.000 0.476 210 S N 5.071 120.723 115.700 -0.081 0.000 3.066 210 S HA 0.353 4.874 4.470 0.084 0.000 0.235 210 S C -0.008 174.672 174.600 0.133 0.000 0.995 210 S CA 0.070 58.347 58.200 0.129 0.000 0.835 210 S CB 0.555 63.822 63.200 0.111 0.000 0.814 210 S HN 0.890 nan 8.310 nan 0.000 0.594 211 W N -0.130 120.996 121.300 -0.289 0.000 2.923 211 W HA 0.622 5.332 4.660 0.083 0.000 0.373 211 W C -0.568 175.767 176.519 -0.307 0.000 1.205 211 W CA -0.472 56.707 57.345 -0.277 0.000 1.180 211 W CB 0.322 29.618 29.460 -0.273 0.000 1.477 211 W HN 0.623 nan 8.180 nan 0.000 0.581 212 G N 0.051 108.873 108.800 0.037 0.000 2.338 212 G HA2 0.378 4.389 3.960 0.084 0.000 0.295 212 G HA3 0.378 4.389 3.960 0.084 0.000 0.295 212 G C -1.950 173.085 174.900 0.225 0.000 1.461 212 G CA -0.421 44.629 45.100 -0.083 0.000 0.817 212 G HN 0.746 nan 8.290 nan 0.000 0.556 213 S N 0.403 116.302 115.700 0.332 0.000 2.399 213 S HA 0.576 5.096 4.470 0.084 0.000 0.301 213 S C 1.244 175.939 174.600 0.157 0.000 1.093 213 S CA 1.461 59.828 58.200 0.279 0.000 1.077 213 S CB -0.357 63.039 63.200 0.327 0.000 0.980 213 S HN 2.565 nan 8.310 nan 0.000 0.494 214 G N 3.977 112.847 108.800 0.117 0.000 2.575 214 G HA2 -0.237 3.774 3.960 0.084 0.000 0.267 214 G HA3 -0.237 3.774 3.960 0.084 0.000 0.267 214 G C -0.286 174.657 174.900 0.071 0.000 1.264 214 G CA -0.011 45.138 45.100 0.080 0.000 0.935 214 G HN 1.248 nan 8.290 nan 0.000 0.568 215 c N -0.648 117.984 118.600 0.054 0.000 2.609 215 c HA 0.847 5.468 4.570 0.084 0.000 0.313 215 c C 1.111 175.227 174.090 0.043 0.000 1.175 215 c CA 0.742 57.098 56.329 0.046 0.000 1.434 215 c CB 0.569 43.099 42.510 0.033 0.000 2.005 215 c HN 2.700 nan 8.230 nan 0.000 0.471 216 A N 1.913 124.766 122.820 0.054 0.000 2.860 216 A HA -0.170 4.200 4.320 0.084 0.000 0.267 216 A C 0.217 177.828 177.584 0.045 0.000 1.421 216 A CA 0.945 53.016 52.037 0.056 0.000 0.831 216 A CB -1.574 17.450 19.000 0.040 0.000 1.041 216 A HN 0.850 nan 8.150 nan 0.000 0.623 217 Q N -0.024 119.802 119.800 0.044 0.000 2.299 217 Q HA 0.329 4.719 4.340 0.084 0.000 0.246 217 Q C 0.399 176.413 176.000 0.023 0.000 0.935 217 Q CA -0.264 55.557 55.803 0.030 0.000 0.887 217 Q CB 0.894 29.651 28.738 0.030 0.000 1.223 217 Q HN 0.598 nan 8.270 nan 0.000 0.439 218 K N 1.694 122.102 120.400 0.013 0.000 2.484 218 K HA -0.138 4.233 4.320 0.084 0.000 0.280 218 K C -0.252 176.336 176.600 -0.020 0.000 1.013 218 K CA 0.724 57.015 56.287 0.006 0.000 1.029 218 K CB -0.020 32.482 32.500 0.003 0.000 0.902 218 K HN 0.677 nan 8.250 nan 0.000 0.481 219 N N 1.726 120.410 118.700 -0.026 0.000 2.828 219 N HA -0.165 4.625 4.740 0.084 0.000 0.248 219 N C -1.196 174.216 175.510 -0.164 0.000 1.044 219 N CA 0.825 53.830 53.050 -0.075 0.000 0.851 219 N CB -0.292 38.149 38.487 -0.077 0.000 1.136 219 N HN 0.496 nan 8.380 nan 0.000 0.572 220 K N 0.131 120.465 120.400 -0.110 0.000 2.762 220 K HA 0.295 4.665 4.320 0.084 0.000 0.180 220 K C -2.540 174.091 176.600 0.051 0.000 1.067 220 K CA -1.272 54.932 56.287 -0.138 0.000 0.973 220 K CB 1.304 33.777 32.500 -0.045 0.000 1.290 220 K HN 0.152 nan 8.250 nan 0.000 0.604 221 P HA 0.066 nan 4.420 nan 0.000 0.274 221 P C 0.452 177.793 177.300 0.069 0.000 1.256 221 P CA -0.219 62.943 63.100 0.103 0.000 0.795 221 P CB 0.737 32.491 31.700 0.091 0.000 1.038 222 G N -0.313 108.493 108.800 0.010 0.000 2.441 222 G HA2 0.390 4.400 3.960 0.084 0.000 0.243 222 G HA3 0.390 4.400 3.960 0.084 0.000 0.243 222 G C -0.513 174.050 174.900 -0.562 0.000 1.281 222 G CA -0.311 44.622 45.100 -0.279 0.000 0.854 222 G HN 0.328 nan 8.290 nan 0.000 0.560 223 V N 2.168 121.430 119.914 -1.087 0.000 2.459 223 V HA 0.490 4.660 4.120 0.084 0.000 0.295 223 V C -0.928 174.419 176.094 -1.245 0.000 1.029 223 V CA -0.670 60.927 62.300 -1.172 0.000 0.874 223 V CB 1.001 31.691 31.823 -1.889 0.000 0.985 223 V HN 0.642 nan 8.190 nan 0.000 0.438 224 Y N 0.635 120.527 120.300 -0.681 0.000 2.477 224 Y HA 0.479 5.078 4.550 0.082 0.000 0.347 224 Y C 0.741 176.352 175.900 -0.481 0.000 0.981 224 Y CA -0.853 56.862 58.100 -0.642 0.000 1.033 224 Y CB 1.983 39.811 38.460 -1.053 0.000 1.245 224 Y HN 0.557 nan 8.280 nan 0.000 0.455 225 T N 2.638 117.169 114.554 -0.038 0.000 2.888 225 T HA 0.049 4.450 4.350 0.084 0.000 0.301 225 T C 0.064 174.908 174.700 0.239 0.000 1.001 225 T CA -0.416 61.741 62.100 0.094 0.000 1.147 225 T CB 0.178 69.086 68.868 0.068 0.000 0.931 225 T HN 0.395 nan 8.240 nan 0.000 0.541 226 K N 3.872 124.501 120.400 0.382 0.000 2.183 226 K HA 0.219 4.589 4.320 0.084 0.000 0.272 226 K C 1.038 177.903 176.600 0.440 0.000 1.113 226 K CA -0.327 56.264 56.287 0.505 0.000 0.949 226 K CB -0.169 32.577 32.500 0.409 0.000 1.365 226 K HN 0.389 nan 8.250 nan 0.000 0.420 227 V N 3.248 123.401 119.914 0.399 0.000 2.392 227 V HA -0.361 3.809 4.120 0.084 0.000 0.249 227 V C 2.332 178.600 176.094 0.290 0.000 1.059 227 V CA 1.952 64.473 62.300 0.368 0.000 1.051 227 V CB -0.951 31.016 31.823 0.241 0.000 0.658 227 V HN 1.010 nan 8.190 nan 0.000 0.455 228 c N 0.516 119.215 118.600 0.164 0.000 2.410 228 c HA -0.114 4.507 4.570 0.084 0.000 0.281 228 c C 2.312 176.415 174.090 0.022 0.000 1.318 228 c CA 0.727 57.100 56.329 0.073 0.000 1.776 228 c CB -1.707 40.814 42.510 0.018 0.000 1.942 228 c HN 0.579 nan 8.230 nan 0.000 0.508 229 N N 0.289 118.955 118.700 -0.056 0.000 2.512 229 N HA -0.003 4.787 4.740 0.084 0.000 0.183 229 N C 0.780 176.030 175.510 -0.435 0.000 1.073 229 N CA 1.121 53.983 53.050 -0.313 0.000 0.911 229 N CB -0.427 37.726 38.487 -0.558 0.000 0.964 229 N HN 0.776 nan 8.380 nan 0.000 0.447 230 Y N -1.215 119.164 120.300 0.132 0.000 2.481 230 Y HA 0.266 4.867 4.550 0.085 0.000 0.247 230 Y C 1.794 177.853 175.900 0.266 0.000 1.151 230 Y CA -0.290 57.956 58.100 0.243 0.000 1.238 230 Y CB 0.211 38.843 38.460 0.286 0.000 1.179 230 Y HN -0.200 nan 8.280 nan 0.000 0.524 231 V N -0.797 119.258 119.914 0.235 0.000 2.343 231 V HA -0.299 3.872 4.120 0.084 0.000 0.247 231 V C 2.454 178.618 176.094 0.116 0.000 1.051 231 V CA 2.319 64.709 62.300 0.149 0.000 1.036 231 V CB -0.620 31.250 31.823 0.079 0.000 0.654 231 V HN 0.460 nan 8.190 nan 0.000 0.451 232 S N -1.260 114.515 115.700 0.125 0.000 2.356 232 S HA -0.281 4.239 4.470 0.084 0.000 0.223 232 S C 1.677 176.359 174.600 0.137 0.000 1.032 232 S CA 2.098 60.357 58.200 0.099 0.000 1.005 232 S CB -0.478 62.777 63.200 0.092 0.000 0.867 232 S HN 0.749 nan 8.310 nan 0.000 0.449 233 W N 1.808 123.145 121.300 0.060 0.000 2.358 233 W HA -0.021 4.689 4.660 0.083 0.000 0.303 233 W C 1.730 178.251 176.519 0.004 0.000 1.208 233 W CA 1.383 58.765 57.345 0.062 0.000 1.274 233 W CB -0.541 29.029 29.460 0.184 0.000 1.138 233 W HN 0.305 nan 8.180 nan 0.000 0.515 234 I N 0.959 121.479 120.570 -0.083 0.000 2.127 234 I HA -0.359 3.861 4.170 0.084 0.000 0.241 234 I C 2.452 178.308 176.117 -0.434 0.000 1.075 234 I CA 1.869 62.921 61.300 -0.413 0.000 1.334 234 I CB -0.658 37.275 38.000 -0.112 0.000 1.040 234 I HN -0.053 nan 8.210 nan 0.000 0.405 235 K N 0.500 120.761 120.400 -0.231 0.000 2.057 235 K HA -0.253 4.118 4.320 0.084 0.000 0.207 235 K C 2.134 178.587 176.600 -0.245 0.000 1.049 235 K CA 1.877 58.036 56.287 -0.214 0.000 0.931 235 K CB -0.218 32.217 32.500 -0.108 0.000 0.714 235 K HN 0.416 nan 8.250 nan 0.000 0.440 236 Q N 0.428 120.101 119.800 -0.213 0.000 2.119 236 Q HA -0.073 4.318 4.340 0.084 0.000 0.201 236 Q C 1.744 177.575 176.000 -0.283 0.000 0.972 236 Q CA 1.989 57.681 55.803 -0.185 0.000 0.847 236 Q CB -0.725 27.956 28.738 -0.094 0.000 0.903 236 Q HN 0.003 nan 8.270 nan 0.000 0.433 237 T N 1.244 115.509 114.554 -0.482 0.000 2.708 237 T HA -0.045 4.356 4.350 0.084 0.000 0.266 237 T C 1.787 176.137 174.700 -0.583 0.000 1.037 237 T CA 1.515 63.270 62.100 -0.575 0.000 1.146 237 T CB -0.295 67.995 68.868 -0.964 0.000 0.865 237 T HN 0.265 nan 8.240 nan 0.000 0.435 238 I N 1.378 121.483 120.570 -0.776 0.000 2.226 238 I HA -0.189 4.031 4.170 0.084 0.000 0.245 238 I C 2.842 178.763 176.117 -0.326 0.000 1.100 238 I CA 1.086 61.874 61.300 -0.853 0.000 1.374 238 I CB -0.435 37.007 38.000 -0.929 0.000 1.057 238 I HN 0.193 nan 8.210 nan 0.000 0.413 239 A N -0.722 121.952 122.820 -0.244 0.000 2.070 239 A HA -0.120 4.251 4.320 0.084 0.000 0.220 239 A C 2.200 179.746 177.584 -0.062 0.000 1.159 239 A CA 1.793 53.761 52.037 -0.116 0.000 0.656 239 A CB -0.274 18.665 19.000 -0.102 0.000 0.800 239 A HN 0.386 nan 8.150 nan 0.000 0.453 240 S N -0.592 115.063 115.700 -0.075 0.000 2.701 240 S HA 0.225 4.745 4.470 0.084 0.000 0.242 240 S C 0.215 174.832 174.600 0.028 0.000 1.025 240 S CA -0.612 57.575 58.200 -0.022 0.000 1.016 240 S CB 0.028 63.208 63.200 -0.034 0.000 0.977 240 S HN 0.579 nan 8.310 nan 0.000 0.546 241 N N 0.000 118.750 118.700 0.084 0.000 1.763 241 N HA 0.000 4.791 4.740 0.084 0.000 0.220 241 N CA 0.000 53.182 53.050 0.220 0.000 0.885 241 N CB 0.000 38.670 38.487 0.306 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667