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 1nqa_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.028 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 1 V N 2.816 122.710 119.914 -0.035 0.000 2.637 1 V HA 0.367 4.487 4.120 -0.000 0.000 0.296 1 V C -0.236 175.832 176.094 -0.043 0.000 1.046 1 V CA 0.041 62.319 62.300 -0.037 0.000 1.066 1 V CB 0.745 32.542 31.823 -0.043 0.000 0.968 1 V HN 0.459 nan 8.190 nan 0.000 0.483 2 K N 5.667 126.045 120.400 -0.036 0.000 2.285 2 K HA 0.483 4.803 4.320 -0.000 0.000 0.286 2 K C -0.830 175.730 176.600 -0.066 0.000 1.072 2 K CA -0.347 55.920 56.287 -0.034 0.000 0.913 2 K CB 1.418 33.913 32.500 -0.008 0.000 1.067 2 K HN 0.573 nan 8.250 nan 0.000 0.479 3 V N 1.819 121.688 119.914 -0.076 0.000 2.630 3 V HA 0.561 4.681 4.120 -0.000 0.000 0.305 3 V C 0.471 176.489 176.094 -0.128 0.000 1.046 3 V CA -0.841 61.384 62.300 -0.124 0.000 0.934 3 V CB 1.936 33.695 31.823 -0.107 0.000 1.003 3 V HN 0.917 nan 8.190 nan 0.000 0.451 4 G N 3.120 111.745 108.800 -0.291 0.000 2.495 4 G HA2 0.754 4.714 3.960 -0.000 0.000 0.318 4 G HA3 0.754 4.714 3.960 -0.000 0.000 0.318 4 G C -1.180 173.560 174.900 -0.267 0.000 1.257 4 G CA -0.554 44.344 45.100 -0.338 0.000 0.962 4 G HN 0.587 nan 8.290 nan 0.000 0.483 5 I N 1.757 122.347 120.570 0.033 0.000 2.382 5 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 5 I C -0.658 175.617 176.117 0.263 0.000 1.002 5 I CA -0.856 60.522 61.300 0.130 0.000 1.135 5 I CB 2.007 40.165 38.000 0.263 0.000 1.288 5 I HN 0.319 nan 8.210 nan 0.000 0.448 6 N N 4.960 123.811 118.700 0.252 0.000 2.457 6 N HA 0.557 5.297 4.740 -0.000 0.000 0.250 6 N C -0.107 175.596 175.510 0.322 0.000 0.982 6 N CA 0.149 53.421 53.050 0.371 0.000 0.941 6 N CB 1.130 39.907 38.487 0.484 0.000 1.120 6 N HN 0.840 nan 8.380 nan 0.000 0.505 7 G N 3.156 112.141 108.800 0.308 0.000 2.858 7 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.272 7 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.272 7 G C -0.539 174.544 174.900 0.306 0.000 1.003 7 G CA -0.774 44.484 45.100 0.263 0.000 1.241 7 G HN 0.503 nan 8.290 nan 0.000 0.569 8 F N 3.041 123.054 119.950 0.105 0.000 2.783 8 F HA 0.475 5.002 4.527 -0.000 0.000 0.338 8 F C 1.291 177.131 175.800 0.066 0.000 1.178 8 F CA -0.045 58.003 58.000 0.080 0.000 1.343 8 F CB -0.276 38.756 39.000 0.053 0.000 1.496 8 F HN 0.529 nan 8.300 nan 0.000 0.583 9 G N 0.906 109.736 108.800 0.051 0.000 2.829 9 G HA2 0.092 4.052 3.960 -0.000 0.000 0.173 9 G HA3 0.092 4.052 3.960 -0.000 0.000 0.173 9 G C 1.226 176.084 174.900 -0.070 0.000 1.476 9 G CA -0.301 44.795 45.100 -0.008 0.000 1.072 9 G HN 0.114 nan 8.290 nan 0.000 0.577 10 R N -0.668 119.827 120.500 -0.008 0.000 2.073 10 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 10 R C 2.387 178.699 176.300 0.019 0.000 1.134 10 R CA 0.783 56.888 56.100 0.009 0.000 0.952 10 R CB -0.863 29.466 30.300 0.049 0.000 0.850 10 R HN 0.378 nan 8.270 nan 0.000 0.433 11 I N -0.393 120.206 120.570 0.048 0.000 2.400 11 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 11 I C 2.333 178.494 176.117 0.074 0.000 1.109 11 I CA 1.169 62.525 61.300 0.094 0.000 1.425 11 I CB -1.684 36.403 38.000 0.145 0.000 1.094 11 I HN 0.172 nan 8.210 nan 0.000 0.425 12 G N 1.213 110.049 108.800 0.060 0.000 2.446 12 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 12 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 12 G C 1.882 176.750 174.900 -0.054 0.000 1.168 12 G CA 0.392 45.556 45.100 0.107 0.000 0.771 12 G HN 0.306 nan 8.290 nan 0.000 0.551 13 R N 0.056 120.299 120.500 -0.430 0.000 2.090 13 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 13 R C 2.212 178.427 176.300 -0.141 0.000 1.110 13 R CA 0.897 56.611 56.100 -0.643 0.000 0.973 13 R CB -0.294 29.563 30.300 -0.737 0.000 0.869 13 R HN 0.283 nan 8.270 nan 0.000 0.440 14 N N 0.475 119.131 118.700 -0.074 0.000 2.396 14 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 14 N C 1.712 177.207 175.510 -0.026 0.000 1.028 14 N CA 0.710 53.736 53.050 -0.040 0.000 0.893 14 N CB 0.236 38.701 38.487 -0.037 0.000 0.967 14 N HN 0.025 nan 8.380 nan 0.000 0.440 15 V N 0.671 120.601 119.914 0.027 0.000 2.453 15 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 15 V C 1.903 178.019 176.094 0.036 0.000 1.048 15 V CA 0.948 63.252 62.300 0.006 0.000 1.049 15 V CB -0.544 31.315 31.823 0.060 0.000 0.672 15 V HN 0.147 nan 8.190 nan 0.000 0.457 16 F N 1.275 121.236 119.950 0.018 0.000 2.134 16 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 16 F C 2.549 178.351 175.800 0.002 0.000 1.097 16 F CA 1.661 59.710 58.000 0.082 0.000 1.264 16 F CB -0.210 38.951 39.000 0.267 0.000 1.001 16 F HN -0.035 nan 8.300 nan 0.000 0.479 17 R N 0.073 120.694 120.500 0.201 0.000 2.081 17 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 17 R C 2.445 178.688 176.300 -0.094 0.000 1.131 17 R CA 1.285 57.430 56.100 0.075 0.000 0.960 17 R CB -0.919 29.399 30.300 0.031 0.000 0.856 17 R HN 0.395 nan 8.270 nan 0.000 0.436 18 A N 1.232 123.924 122.820 -0.214 0.000 1.902 18 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 18 A C 2.366 179.788 177.584 -0.271 0.000 1.181 18 A CA 1.604 53.385 52.037 -0.426 0.000 0.623 18 A CB -0.574 17.962 19.000 -0.774 0.000 0.818 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 A N -0.298 122.373 122.820 -0.248 0.000 1.972 19 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 19 A C 2.064 179.499 177.584 -0.249 0.000 1.169 19 A CA 1.360 53.251 52.037 -0.243 0.000 0.635 19 A CB -0.580 18.248 19.000 -0.287 0.000 0.810 19 A HN 0.482 nan 8.150 nan 0.000 0.446 20 L N -1.103 119.952 121.223 -0.280 0.000 2.265 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 20 L C 1.964 178.770 176.870 -0.105 0.000 1.117 20 L CA 1.317 56.032 54.840 -0.208 0.000 0.782 20 L CB -0.248 41.726 42.059 -0.141 0.000 0.914 20 L HN 0.389 nan 8.230 nan 0.000 0.441 21 K N -0.965 119.386 120.400 -0.082 0.000 2.374 21 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 21 K C 0.423 177.005 176.600 -0.029 0.000 1.023 21 K CA -0.143 56.126 56.287 -0.031 0.000 1.103 21 K CB 0.218 32.729 32.500 0.018 0.000 0.848 21 K HN 0.072 nan 8.250 nan 0.000 0.528 22 N N 1.669 120.333 118.700 -0.060 0.000 2.446 22 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 22 N C -2.016 173.460 175.510 -0.057 0.000 0.975 22 N CA -1.936 51.085 53.050 -0.048 0.000 0.928 22 N CB 1.682 40.136 38.487 -0.056 0.000 1.160 22 N HN -0.150 nan 8.380 nan 0.000 0.495 23 P HA -0.004 nan 4.420 nan 0.000 0.222 23 P C 0.156 177.433 177.300 -0.039 0.000 1.153 23 P CA 0.840 63.918 63.100 -0.038 0.000 0.798 23 P CB 0.632 32.317 31.700 -0.025 0.000 0.796 24 D N -0.336 120.042 120.400 -0.036 0.000 2.371 24 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 24 D C 0.759 177.031 176.300 -0.046 0.000 0.986 24 D CA 0.770 54.749 54.000 -0.035 0.000 0.899 24 D CB 0.318 41.101 40.800 -0.028 0.000 0.902 24 D HN 0.209 nan 8.370 nan 0.000 0.530 25 I N 0.777 121.311 120.570 -0.061 0.000 2.474 25 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 25 I C 0.061 176.124 176.117 -0.090 0.000 1.005 25 I CA -0.626 60.627 61.300 -0.077 0.000 1.113 25 I CB 2.078 40.023 38.000 -0.093 0.000 1.289 25 I HN -0.210 nan 8.210 nan 0.000 0.436 26 E N 5.691 125.842 120.200 -0.081 0.000 2.279 26 E HA 0.388 4.738 4.350 -0.000 0.000 0.252 26 E C -1.627 174.934 176.600 -0.065 0.000 0.894 26 E CA -0.433 55.921 56.400 -0.077 0.000 0.785 26 E CB 1.896 31.569 29.700 -0.046 0.000 1.237 26 E HN 0.346 nan 8.360 nan 0.000 0.418 27 V N 5.418 125.279 119.914 -0.088 0.000 2.427 27 V HA 0.043 4.163 4.120 -0.000 0.000 0.268 27 V C 1.193 177.315 176.094 0.046 0.000 1.046 27 V CA 0.042 62.331 62.300 -0.019 0.000 0.970 27 V CB 0.939 32.761 31.823 -0.002 0.000 1.001 27 V HN 0.691 nan 8.190 nan 0.000 0.476 28 V N 1.969 121.921 119.914 0.064 0.000 3.661 28 V HA 0.773 4.893 4.120 -0.000 0.000 0.271 28 V C 0.566 176.724 176.094 0.108 0.000 1.315 28 V CA 0.668 63.016 62.300 0.081 0.000 1.072 28 V CB 0.223 32.087 31.823 0.068 0.000 0.830 28 V HN 0.892 nan 8.190 nan 0.000 0.443 29 A N 0.437 123.344 122.820 0.145 0.000 2.589 29 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 29 A C -0.928 176.760 177.584 0.173 0.000 1.062 29 A CA 0.041 52.175 52.037 0.163 0.000 0.686 29 A CB 2.017 21.173 19.000 0.259 0.000 1.282 29 A HN 1.434 nan 8.150 nan 0.000 0.404 30 V N -0.562 119.376 119.914 0.039 0.000 2.962 30 V HA 0.928 5.048 4.120 -0.000 0.000 0.313 30 V C -0.837 175.267 176.094 0.017 0.000 1.099 30 V CA -0.887 61.395 62.300 -0.029 0.000 0.971 30 V CB 1.897 33.390 31.823 -0.549 0.000 1.028 30 V HN 1.075 nan 8.190 nan 0.000 0.430 31 N N 1.553 120.327 118.700 0.123 0.000 2.240 31 N HA 0.689 5.429 4.740 -0.000 0.000 0.302 31 N C -1.159 174.440 175.510 0.150 0.000 1.106 31 N CA -0.309 52.807 53.050 0.109 0.000 0.778 31 N CB 2.513 41.087 38.487 0.145 0.000 1.431 31 N HN 1.098 nan 8.380 nan 0.000 0.479 32 D N 1.314 121.783 120.400 0.114 0.000 3.376 32 D HA 0.302 4.942 4.640 -0.000 0.000 0.344 32 D C -0.900 175.459 176.300 0.099 0.000 1.428 32 D CA -0.242 53.840 54.000 0.138 0.000 0.949 32 D CB 0.579 41.477 40.800 0.162 0.000 1.451 32 D HN 0.438 nan 8.370 nan 0.000 0.578 33 L N 1.064 122.341 121.223 0.090 0.000 3.218 33 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 33 L C 0.441 177.343 176.870 0.054 0.000 1.287 33 L CA 0.037 54.916 54.840 0.066 0.000 1.024 33 L CB 1.148 43.245 42.059 0.062 0.000 1.409 33 L HN 0.181 nan 8.230 nan 0.000 0.580 37 A N 0.140 122.969 122.820 0.015 0.000 1.933 37 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 37 A C 1.612 179.217 177.584 0.034 0.000 1.175 37 A CA 1.624 53.667 52.037 0.011 0.000 0.628 37 A CB -0.904 18.094 19.000 -0.003 0.000 0.814 37 A HN 0.557 nan 8.150 nan 0.000 0.444 38 N N -0.045 118.677 118.700 0.036 0.000 2.069 38 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 38 N C 1.741 177.302 175.510 0.086 0.000 1.031 38 N CA 2.053 55.133 53.050 0.050 0.000 0.852 38 N CB -0.801 37.704 38.487 0.029 0.000 1.018 38 N HN 0.493 nan 8.380 nan 0.000 0.423 39 T N 2.400 117.002 114.554 0.080 0.000 2.708 39 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 39 T C 2.199 176.993 174.700 0.156 0.000 1.037 39 T CA 0.645 62.814 62.100 0.114 0.000 1.146 39 T CB -0.249 68.670 68.868 0.085 0.000 0.865 39 T HN 0.140 nan 8.240 nan 0.000 0.435 40 L N 0.756 122.062 121.223 0.137 0.000 2.083 40 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 40 L C 3.062 180.030 176.870 0.164 0.000 1.083 40 L CA 1.087 56.042 54.840 0.191 0.000 0.752 40 L CB -0.735 41.437 42.059 0.188 0.000 0.899 40 L HN 0.249 nan 8.230 nan 0.000 0.433 41 A N -0.396 122.491 122.820 0.111 0.000 1.873 41 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 41 A C 2.129 179.770 177.584 0.096 0.000 1.186 41 A CA 1.881 53.963 52.037 0.075 0.000 0.616 41 A CB -0.792 18.245 19.000 0.062 0.000 0.823 41 A HN 0.481 nan 8.150 nan 0.000 0.442 42 H N -0.036 119.073 119.070 0.066 0.000 2.321 42 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 42 H C 1.740 177.139 175.328 0.117 0.000 1.087 42 H CA 2.008 58.125 56.048 0.116 0.000 1.319 42 H CB -0.273 29.563 29.762 0.122 0.000 1.379 42 H HN 0.352 nan 8.280 nan 0.000 0.501 43 L N -0.554 120.719 121.223 0.083 0.000 2.141 43 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 43 L C 2.347 179.179 176.870 -0.063 0.000 1.094 43 L CA 0.758 55.601 54.840 0.005 0.000 0.763 43 L CB -0.323 41.768 42.059 0.053 0.000 0.908 43 L HN 0.308 nan 8.230 nan 0.000 0.437 44 L N 0.054 121.244 121.223 -0.055 0.000 2.109 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 44 L C 2.497 179.288 176.870 -0.132 0.000 1.086 44 L CA 1.741 56.517 54.840 -0.106 0.000 0.760 44 L CB -0.523 41.493 42.059 -0.071 0.000 0.910 44 L HN 0.108 nan 8.230 nan 0.000 0.437 45 K N -1.419 118.864 120.400 -0.195 0.000 2.031 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 45 K C -0.342 175.947 176.600 -0.519 0.000 1.049 45 K CA 0.914 56.970 56.287 -0.385 0.000 0.939 45 K CB -0.041 32.138 32.500 -0.536 0.000 0.717 45 K HN 0.238 nan 8.250 nan 0.000 0.438 46 Y N 1.120 121.311 120.300 -0.181 0.000 2.356 46 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 46 Y C -0.682 175.144 175.900 -0.123 0.000 0.958 46 Y CA -1.306 56.695 58.100 -0.165 0.000 1.196 46 Y CB 1.300 39.603 38.460 -0.262 0.000 1.137 46 Y HN -0.020 nan 8.280 nan 0.000 0.485 47 D N 1.539 121.981 120.400 0.070 0.000 2.408 47 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 47 D C 0.256 176.572 176.300 0.026 0.000 1.075 47 D CA -0.093 53.932 54.000 0.042 0.000 0.832 47 D CB 1.799 42.637 40.800 0.064 0.000 1.162 47 D HN 0.521 nan 8.370 nan 0.000 0.515 48 S N 1.861 117.565 115.700 0.006 0.000 2.469 48 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 48 S C 1.763 176.322 174.600 -0.069 0.000 0.998 48 S CA 0.485 58.676 58.200 -0.014 0.000 0.957 48 S CB 0.398 63.598 63.200 -0.000 0.000 0.764 48 S HN 0.467 nan 8.310 nan 0.000 0.514 49 V N 0.064 119.890 119.914 -0.146 0.000 2.690 49 V HA 0.082 4.202 4.120 -0.000 0.000 0.240 49 V C 1.204 177.041 176.094 -0.427 0.000 1.078 49 V CA 0.691 62.786 62.300 -0.341 0.000 1.102 49 V CB -0.300 31.187 31.823 -0.559 0.000 0.800 49 V HN 0.477 nan 8.190 nan 0.000 0.479 50 H N 0.464 119.534 119.070 0.001 0.000 2.542 50 H HA 0.472 5.028 4.556 -0.000 0.000 0.283 50 H C 1.244 176.575 175.328 0.006 0.000 1.059 50 H CA 0.717 56.766 56.048 0.003 0.000 1.162 50 H CB 0.129 29.896 29.762 0.008 0.000 1.539 50 H HN 0.462 nan 8.280 nan 0.000 0.543 51 G N 1.619 110.460 108.800 0.068 0.000 2.752 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.234 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.234 51 G C -0.083 174.854 174.900 0.062 0.000 1.367 51 G CA -0.662 44.477 45.100 0.065 0.000 0.879 51 G HN 0.341 nan 8.290 nan 0.000 0.563 52 R N -0.535 119.998 120.500 0.055 0.000 2.538 52 R HA 0.180 4.520 4.340 -0.000 0.000 0.282 52 R C 0.519 176.796 176.300 -0.038 0.000 1.009 52 R CA -0.482 55.608 56.100 -0.018 0.000 1.063 52 R CB 0.236 30.541 30.300 0.008 0.000 0.945 52 R HN 0.824 nan 8.270 nan 0.000 0.414 53 L N 3.956 125.124 121.223 -0.092 0.000 2.477 53 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 53 L C 0.106 176.958 176.870 -0.030 0.000 1.157 53 L CA 0.368 55.183 54.840 -0.042 0.000 0.889 53 L CB 0.384 42.413 42.059 -0.049 0.000 1.158 53 L HN 0.497 nan 8.230 nan 0.000 0.473 54 D N 4.780 125.181 120.400 0.001 0.000 2.671 54 D HA 0.512 5.152 4.640 -0.000 0.000 0.228 54 D C -0.457 175.851 176.300 0.013 0.000 1.102 54 D CA 0.737 54.741 54.000 0.005 0.000 1.044 54 D CB -0.213 40.595 40.800 0.013 0.000 1.113 54 D HN 0.781 nan 8.370 nan 0.000 0.480 55 A N 2.127 124.950 122.820 0.006 0.000 2.544 55 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 55 A C -1.019 176.569 177.584 0.007 0.000 1.055 55 A CA -0.951 51.098 52.037 0.020 0.000 0.651 55 A CB 0.778 19.810 19.000 0.053 0.000 1.296 55 A HN 0.260 nan 8.150 nan 0.000 0.431 56 E N 0.334 120.545 120.200 0.019 0.000 2.229 56 E HA 0.491 4.841 4.350 -0.000 0.000 0.283 56 E C -1.049 175.561 176.600 0.018 0.000 1.030 56 E CA -0.398 56.010 56.400 0.012 0.000 0.836 56 E CB 1.625 31.336 29.700 0.019 0.000 1.068 56 E HN 0.366 nan 8.360 nan 0.000 0.401 57 V N 2.760 122.672 119.914 -0.002 0.000 2.588 57 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 57 V C -0.189 175.908 176.094 0.006 0.000 1.042 57 V CA -0.505 61.795 62.300 -0.001 0.000 0.877 57 V CB 1.654 33.455 31.823 -0.036 0.000 0.996 57 V HN 0.856 nan 8.190 nan 0.000 0.425 58 S N 3.397 119.107 115.700 0.016 0.000 2.688 58 S HA 0.868 5.338 4.470 -0.000 0.000 0.275 58 S C -1.304 173.309 174.600 0.022 0.000 1.175 58 S CA -0.789 57.425 58.200 0.024 0.000 0.818 58 S CB 2.024 65.239 63.200 0.025 0.000 1.157 58 S HN 0.458 nan 8.310 nan 0.000 0.482 59 V N 1.466 121.394 119.914 0.024 0.000 2.769 59 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 59 V C -1.003 175.101 176.094 0.015 0.000 1.061 59 V CA -0.639 61.672 62.300 0.018 0.000 0.931 59 V CB 1.741 33.577 31.823 0.022 0.000 1.010 59 V HN 0.998 nan 8.190 nan 0.000 0.433 60 N N 2.132 120.839 118.700 0.011 0.000 2.621 60 N HA 0.558 5.298 4.740 -0.000 0.000 0.271 60 N C 0.070 175.584 175.510 0.006 0.000 1.181 60 N CA 0.886 53.942 53.050 0.010 0.000 0.805 60 N CB 1.368 39.861 38.487 0.011 0.000 1.351 60 N HN 1.131 nan 8.380 nan 0.000 0.539 61 G N 2.983 111.786 108.800 0.005 0.000 2.536 61 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 61 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 61 G C -0.064 174.835 174.900 -0.001 0.000 1.152 61 G CA 0.073 45.173 45.100 0.001 0.000 0.970 61 G HN 0.576 nan 8.290 nan 0.000 0.549 62 N N 2.848 121.545 118.700 -0.006 0.000 2.376 62 N HA 0.250 4.990 4.740 -0.000 0.000 0.249 62 N C -0.343 175.156 175.510 -0.017 0.000 1.140 62 N CA 0.214 53.257 53.050 -0.012 0.000 0.870 62 N CB -0.081 38.396 38.487 -0.015 0.000 1.124 62 N HN 0.509 nan 8.380 nan 0.000 0.505 63 N N -0.337 118.356 118.700 -0.012 0.000 2.240 63 N HA 0.447 5.187 4.740 -0.000 0.000 0.302 63 N C -0.649 174.852 175.510 -0.015 0.000 1.106 63 N CA -0.545 52.496 53.050 -0.015 0.000 0.778 63 N CB 2.025 40.511 38.487 -0.002 0.000 1.431 63 N HN -0.081 nan 8.380 nan 0.000 0.479 64 L N 0.647 121.853 121.223 -0.028 0.000 2.399 64 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 64 L C -0.557 176.319 176.870 0.010 0.000 1.114 64 L CA -0.966 53.858 54.840 -0.027 0.000 0.804 64 L CB 0.989 42.997 42.059 -0.087 0.000 1.146 64 L HN 0.199 nan 8.230 nan 0.000 0.451 65 V N 3.069 122.995 119.914 0.021 0.000 2.398 65 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 65 V C -0.320 175.807 176.094 0.055 0.000 1.014 65 V CA -0.515 61.809 62.300 0.040 0.000 0.838 65 V CB 1.797 33.638 31.823 0.030 0.000 1.018 65 V HN 0.407 nan 8.190 nan 0.000 0.432 66 V N 4.534 124.506 119.914 0.096 0.000 2.417 66 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 66 V C 0.591 176.741 176.094 0.094 0.000 1.024 66 V CA -0.847 61.526 62.300 0.120 0.000 0.861 66 V CB 1.663 33.638 31.823 0.252 0.000 0.985 66 V HN 0.951 nan 8.190 nan 0.000 0.436 67 N N 4.188 122.928 118.700 0.066 0.000 2.708 67 N HA -0.259 4.481 4.740 -0.000 0.000 0.251 67 N C 1.248 176.782 175.510 0.039 0.000 1.017 67 N CA 1.545 54.623 53.050 0.046 0.000 0.742 67 N CB -0.938 37.574 38.487 0.043 0.000 0.943 67 N HN 1.457 nan 8.380 nan 0.000 0.539 68 G N -1.498 107.325 108.800 0.038 0.000 2.498 68 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.229 68 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.229 68 G C 0.147 175.068 174.900 0.036 0.000 1.156 68 G CA 0.648 45.767 45.100 0.032 0.000 0.680 68 G HN 0.384 nan 8.290 nan 0.000 0.512 69 K N 1.980 122.406 120.400 0.044 0.000 2.414 69 K HA 0.385 4.705 4.320 -0.000 0.000 0.272 69 K C 0.257 176.894 176.600 0.061 0.000 0.993 69 K CA 0.210 56.526 56.287 0.048 0.000 0.964 69 K CB 0.761 33.292 32.500 0.051 0.000 0.925 69 K HN 0.624 nan 8.250 nan 0.000 0.487 70 E N 1.651 121.882 120.200 0.051 0.000 2.171 70 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 70 E C -0.723 175.912 176.600 0.058 0.000 0.916 70 E CA -0.807 55.622 56.400 0.048 0.000 0.774 70 E CB 1.170 30.889 29.700 0.031 0.000 1.128 70 E HN 0.245 nan 8.360 nan 0.000 0.403 71 I N 3.866 124.470 120.570 0.057 0.000 2.406 71 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 71 I C -0.058 176.063 176.117 0.007 0.000 0.999 71 I CA -0.332 61.002 61.300 0.056 0.000 1.124 71 I CB 1.282 39.337 38.000 0.093 0.000 1.289 71 I HN 0.423 nan 8.210 nan 0.000 0.441 72 I N 5.952 126.531 120.570 0.015 0.000 2.588 72 I HA 0.163 4.333 4.170 -0.000 0.000 0.283 72 I C -0.275 175.820 176.117 -0.037 0.000 1.119 72 I CA -0.309 60.988 61.300 -0.005 0.000 1.419 72 I CB 0.663 38.669 38.000 0.010 0.000 1.394 72 I HN 0.184 nan 8.210 nan 0.000 0.562 73 V N 7.320 127.203 119.914 -0.051 0.000 2.370 73 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 73 V C 0.061 176.122 176.094 -0.055 0.000 1.023 73 V CA -0.691 61.566 62.300 -0.071 0.000 0.857 73 V CB 1.384 33.164 31.823 -0.071 0.000 0.985 73 V HN 0.668 nan 8.190 nan 0.000 0.443 74 K N 2.903 123.268 120.400 -0.058 0.000 2.221 74 K HA 0.867 5.187 4.320 -0.000 0.000 0.243 74 K C -0.220 176.360 176.600 -0.033 0.000 0.968 74 K CA -0.645 55.601 56.287 -0.068 0.000 0.846 74 K CB 2.207 34.627 32.500 -0.132 0.000 1.141 74 K HN 0.675 nan 8.250 nan 0.000 0.434 75 A N 2.158 124.960 122.820 -0.030 0.000 3.365 75 A HA 0.172 4.492 4.320 -0.000 0.000 0.258 75 A C -0.981 176.602 177.584 -0.001 0.000 0.964 75 A CA -0.542 51.496 52.037 0.000 0.000 0.988 75 A CB 0.283 19.286 19.000 0.004 0.000 1.193 75 A HN 0.490 nan 8.150 nan 0.000 0.508 76 E N 0.555 120.748 120.200 -0.010 0.000 2.134 76 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 76 E C 0.772 177.396 176.600 0.039 0.000 0.959 76 E CA -0.478 55.914 56.400 -0.014 0.000 0.783 76 E CB 1.720 31.377 29.700 -0.072 0.000 1.095 76 E HN 0.594 nan 8.360 nan 0.000 0.399 77 R N 2.139 122.670 120.500 0.051 0.000 2.115 77 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 77 R C 0.209 176.590 176.300 0.134 0.000 1.111 77 R CA 0.862 57.026 56.100 0.107 0.000 0.976 77 R CB 0.403 30.751 30.300 0.081 0.000 0.870 77 R HN 0.327 nan 8.270 nan 0.000 0.445 78 D N 0.449 120.870 120.400 0.036 0.000 2.373 78 D HA 0.106 4.746 4.640 -0.000 0.000 0.227 78 D C -1.755 174.465 176.300 -0.134 0.000 1.091 78 D CA -2.372 51.603 54.000 -0.042 0.000 0.840 78 D CB 1.903 42.675 40.800 -0.047 0.000 1.060 78 D HN 0.053 nan 8.370 nan 0.000 0.502 79 P HA -0.146 nan 4.420 nan 0.000 0.226 79 P C 0.937 178.079 177.300 -0.263 0.000 1.146 79 P CA 0.606 63.518 63.100 -0.314 0.000 0.773 79 P CB 0.633 31.891 31.700 -0.736 0.000 0.772 80 E N 0.906 120.967 120.200 -0.232 0.000 2.204 80 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 80 E C 1.210 177.733 176.600 -0.127 0.000 0.990 80 E CA 0.956 57.263 56.400 -0.154 0.000 0.821 80 E CB -0.625 29.002 29.700 -0.122 0.000 0.750 80 E HN 0.171 nan 8.360 nan 0.000 0.477 81 N N -0.013 118.601 118.700 -0.143 0.000 2.251 81 N HA 0.072 4.812 4.740 -0.000 0.000 0.217 81 N C 0.754 176.135 175.510 -0.215 0.000 1.124 81 N CA 0.043 53.009 53.050 -0.140 0.000 0.843 81 N CB 0.399 38.823 38.487 -0.105 0.000 1.024 81 N HN 0.255 nan 8.380 nan 0.000 0.501 82 L N 0.532 121.560 121.223 -0.324 0.000 2.376 82 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 82 L C 0.966 177.463 176.870 -0.622 0.000 1.133 82 L CA 0.152 54.620 54.840 -0.619 0.000 0.816 82 L CB -0.378 41.043 42.059 -1.064 0.000 0.933 82 L HN 0.091 nan 8.230 nan 0.000 0.449 83 A N -0.705 121.909 122.820 -0.342 0.000 2.640 83 A HA -0.243 4.077 4.320 -0.000 0.000 0.300 83 A C 0.893 178.416 177.584 -0.102 0.000 1.499 83 A CA 0.967 52.903 52.037 -0.168 0.000 0.759 83 A CB -2.305 16.618 19.000 -0.129 0.000 1.048 83 A HN 0.653 nan 8.150 nan 0.000 0.450 84 W N -0.602 120.716 121.300 0.029 0.000 2.338 84 W HA -0.028 4.632 4.660 -0.000 0.000 0.304 84 W C 2.317 178.846 176.519 0.017 0.000 1.212 84 W CA 1.246 58.608 57.345 0.028 0.000 1.264 84 W CB -0.520 28.965 29.460 0.041 0.000 1.142 84 W HN 0.699 nan 8.180 nan 0.000 0.512 85 G N 0.690 109.637 108.800 0.246 0.000 2.529 85 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 85 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 85 G C 1.175 176.133 174.900 0.097 0.000 1.177 85 G CA 1.466 46.650 45.100 0.141 0.000 0.773 85 G HN 0.338 nan 8.290 nan 0.000 0.573 86 E N 0.226 120.466 120.200 0.068 0.000 2.187 86 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 86 E C 2.241 178.872 176.600 0.051 0.000 1.004 86 E CA 1.213 57.637 56.400 0.041 0.000 0.813 86 E CB -0.229 29.478 29.700 0.013 0.000 0.736 86 E HN 0.809 nan 8.360 nan 0.000 0.468 87 I N -4.013 116.606 120.570 0.081 0.000 3.941 87 I HA 0.389 4.559 4.170 -0.000 0.000 0.335 87 I C 0.923 177.098 176.117 0.096 0.000 1.402 87 I CA 0.160 61.511 61.300 0.084 0.000 1.112 87 I CB 0.268 38.327 38.000 0.097 0.000 1.043 87 I HN 0.032 nan 8.210 nan 0.000 0.395 88 G N 1.984 110.841 108.800 0.094 0.000 2.221 88 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.265 88 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.265 88 G C 0.069 175.013 174.900 0.073 0.000 1.041 88 G CA 0.255 45.399 45.100 0.074 0.000 0.807 88 G HN 0.333 nan 8.290 nan 0.000 0.502 89 V N 0.838 120.823 119.914 0.119 0.000 2.427 89 V HA 0.211 4.331 4.120 -0.000 0.000 0.268 89 V C 1.131 177.208 176.094 -0.028 0.000 1.046 89 V CA 0.208 62.535 62.300 0.046 0.000 0.970 89 V CB 1.329 33.209 31.823 0.095 0.000 1.001 89 V HN 0.341 nan 8.190 nan 0.000 0.476 90 D N 3.816 124.179 120.400 -0.062 0.000 2.197 90 D HA 0.173 4.813 4.640 -0.000 0.000 0.212 90 D C 0.558 176.787 176.300 -0.119 0.000 0.963 90 D CA 1.159 55.122 54.000 -0.061 0.000 0.864 90 D CB 0.587 41.366 40.800 -0.035 0.000 1.009 90 D HN 0.413 nan 8.370 nan 0.000 0.479 91 I N 1.462 121.932 120.570 -0.167 0.000 2.378 91 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 91 I C -0.593 175.311 176.117 -0.354 0.000 0.992 91 I CA -0.672 60.505 61.300 -0.205 0.000 1.154 91 I CB 2.680 40.594 38.000 -0.143 0.000 1.315 91 I HN -0.366 nan 8.210 nan 0.000 0.448 92 V N 7.183 126.836 119.914 -0.435 0.000 2.384 92 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 92 V C 0.017 175.881 176.094 -0.383 0.000 1.020 92 V CA -0.705 61.209 62.300 -0.642 0.000 0.850 92 V CB 2.061 33.267 31.823 -1.027 0.000 0.987 92 V HN 0.382 nan 8.190 nan 0.000 0.436 93 V N 4.408 124.158 119.914 -0.273 0.000 2.353 93 V HA 0.258 4.378 4.120 -0.000 0.000 0.264 93 V C 0.290 176.353 176.094 -0.052 0.000 1.049 93 V CA -0.396 61.840 62.300 -0.108 0.000 0.896 93 V CB 1.298 33.104 31.823 -0.029 0.000 1.025 93 V HN 0.919 nan 8.190 nan 0.000 0.475 94 E N 4.428 124.626 120.200 -0.003 0.000 1.996 94 E HA 0.241 4.591 4.350 -0.000 0.000 0.280 94 E C 0.408 177.116 176.600 0.180 0.000 1.092 94 E CA -0.153 56.328 56.400 0.134 0.000 0.862 94 E CB 0.543 30.375 29.700 0.220 0.000 1.066 94 E HN 0.643 nan 8.360 nan 0.000 0.396 95 S N 1.580 117.396 115.700 0.193 0.000 2.668 95 S HA 0.079 4.549 4.470 -0.000 0.000 0.244 95 S C 0.835 175.524 174.600 0.148 0.000 1.140 95 S CA -0.033 58.266 58.200 0.166 0.000 1.134 95 S CB -0.054 63.244 63.200 0.163 0.000 0.954 95 S HN 0.440 nan 8.310 nan 0.000 0.490 96 T N -2.714 111.928 114.554 0.146 0.000 3.037 96 T HA 0.449 4.799 4.350 -0.000 0.000 0.252 96 T C 1.767 176.447 174.700 -0.033 0.000 1.073 96 T CA 0.895 63.034 62.100 0.066 0.000 1.091 96 T CB -0.387 68.505 68.868 0.040 0.000 0.935 96 T HN 1.390 nan 8.240 nan 0.000 0.488 97 G N 1.694 110.477 108.800 -0.029 0.000 2.176 97 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 97 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 97 G C 1.120 175.930 174.900 -0.149 0.000 0.979 97 G CA 0.280 45.347 45.100 -0.055 0.000 0.641 97 G HN 0.499 nan 8.290 nan 0.000 0.530 98 R N -0.844 119.447 120.500 -0.348 0.000 2.307 98 R HA 0.297 4.637 4.340 -0.000 0.000 0.200 98 R C 0.393 176.363 176.300 -0.551 0.000 0.893 98 R CA 0.422 56.180 56.100 -0.570 0.000 1.042 98 R CB 0.105 29.837 30.300 -0.947 0.000 1.059 98 R HN 0.428 nan 8.270 nan 0.000 0.530 99 F N 1.065 121.063 119.950 0.079 0.000 2.798 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.333 99 F C 1.342 177.194 175.800 0.087 0.000 1.324 99 F CA -0.615 57.434 58.000 0.082 0.000 1.183 99 F CB 0.334 39.398 39.000 0.107 0.000 1.132 99 F HN -0.151 nan 8.300 nan 0.000 0.521 100 T N -3.304 111.353 114.554 0.172 0.000 3.067 100 T HA 0.069 4.419 4.350 -0.000 0.000 0.261 100 T C 0.803 175.574 174.700 0.120 0.000 1.110 100 T CA 0.162 62.341 62.100 0.131 0.000 1.113 100 T CB -0.085 68.829 68.868 0.077 0.000 0.917 100 T HN 0.124 nan 8.240 nan 0.000 0.499 101 K N 1.476 121.952 120.400 0.127 0.000 2.298 101 K HA 0.310 4.630 4.320 -0.000 0.000 0.280 101 K C 1.355 178.021 176.600 0.110 0.000 1.032 101 K CA -0.546 55.801 56.287 0.101 0.000 0.958 101 K CB 1.103 33.659 32.500 0.093 0.000 0.978 101 K HN 0.046 nan 8.250 nan 0.000 0.472 102 R N 2.893 123.446 120.500 0.088 0.000 2.103 102 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 102 R C 1.605 177.952 176.300 0.079 0.000 1.142 102 R CA 2.306 58.459 56.100 0.088 0.000 0.960 102 R CB 0.033 30.379 30.300 0.077 0.000 0.858 102 R HN 0.817 nan 8.270 nan 0.000 0.439 103 E N -0.237 120.002 120.200 0.065 0.000 2.160 103 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 103 E C 1.038 177.656 176.600 0.030 0.000 0.991 103 E CA 1.521 57.948 56.400 0.046 0.000 0.810 103 E CB -0.185 29.540 29.700 0.042 0.000 0.742 103 E HN 0.414 nan 8.360 nan 0.000 0.466 104 D N 1.100 121.534 120.400 0.057 0.000 2.149 104 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 104 D C 2.107 178.369 176.300 -0.063 0.000 0.967 104 D CA 1.365 55.377 54.000 0.020 0.000 0.848 104 D CB -0.188 40.731 40.800 0.199 0.000 0.998 104 D HN 0.301 nan 8.370 nan 0.000 0.474 105 A N 1.445 124.311 122.820 0.077 0.000 1.972 105 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 105 A C 2.282 179.925 177.584 0.099 0.000 1.169 105 A CA 1.948 54.070 52.037 0.141 0.000 0.635 105 A CB -0.595 18.533 19.000 0.214 0.000 0.810 105 A HN 0.225 nan 8.150 nan 0.000 0.446 106 A N -0.143 122.713 122.820 0.061 0.000 2.131 106 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 106 A C 1.956 179.545 177.584 0.010 0.000 1.158 106 A CA 1.660 53.733 52.037 0.059 0.000 0.665 106 A CB -0.451 18.580 19.000 0.051 0.000 0.795 106 A HN 0.593 nan 8.150 nan 0.000 0.460 107 K N -0.885 119.453 120.400 -0.102 0.000 2.211 107 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 107 K C 1.702 178.246 176.600 -0.092 0.000 1.047 107 K CA 1.324 57.515 56.287 -0.160 0.000 0.935 107 K CB -0.303 32.005 32.500 -0.320 0.000 0.728 107 K HN 0.627 nan 8.250 nan 0.000 0.452 108 H N 0.816 119.938 119.070 0.087 0.000 2.357 108 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 108 H C 2.204 177.652 175.328 0.200 0.000 1.082 108 H CA 1.119 57.309 56.048 0.238 0.000 1.342 108 H CB -0.188 29.669 29.762 0.159 0.000 1.389 108 H HN 0.138 nan 8.280 nan 0.000 0.511 109 L N 0.612 121.962 121.223 0.212 0.000 2.017 109 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 109 L C 2.390 179.320 176.870 0.100 0.000 1.073 109 L CA 1.275 56.190 54.840 0.125 0.000 0.745 109 L CB -0.482 41.620 42.059 0.072 0.000 0.894 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 E N 0.396 120.638 120.200 0.069 0.000 2.209 110 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 110 E C 2.028 178.661 176.600 0.054 0.000 0.993 110 E CA 1.094 57.517 56.400 0.038 0.000 0.819 110 E CB -0.153 29.549 29.700 0.004 0.000 0.745 110 E HN 0.509 nan 8.360 nan 0.000 0.477 111 A N 0.107 122.991 122.820 0.108 0.000 2.238 111 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 111 A C 1.583 179.267 177.584 0.166 0.000 1.177 111 A CA 0.799 52.902 52.037 0.111 0.000 0.804 111 A CB -0.029 19.044 19.000 0.120 0.000 0.823 111 A HN 0.326 nan 8.150 nan 0.000 0.482 112 G N -2.485 106.417 108.800 0.170 0.000 2.143 112 G HA2 0.220 4.180 3.960 -0.000 0.000 0.175 112 G HA3 0.220 4.180 3.960 -0.000 0.000 0.175 112 G C 0.207 175.211 174.900 0.173 0.000 1.004 112 G CA 0.041 45.232 45.100 0.151 0.000 0.671 112 G HN 1.422 nan 8.290 nan 0.000 0.512 113 A N -0.097 122.834 122.820 0.185 0.000 2.295 113 A HA 0.823 5.143 4.320 -0.000 0.000 0.318 113 A C 1.274 178.879 177.584 0.035 0.000 1.134 113 A CA 0.068 52.147 52.037 0.070 0.000 0.827 113 A CB 0.841 19.808 19.000 -0.055 0.000 1.136 113 A HN 0.056 nan 8.150 nan 0.000 0.493 114 K N 0.614 121.016 120.400 0.003 0.000 1.995 114 K HA 0.095 4.415 4.320 -0.000 0.000 0.207 114 K C 0.141 176.773 176.600 0.054 0.000 1.041 114 K CA 1.147 57.449 56.287 0.025 0.000 0.942 114 K CB -0.189 32.325 32.500 0.023 0.000 0.731 114 K HN 0.574 nan 8.250 nan 0.000 0.439 115 K N 0.681 121.096 120.400 0.024 0.000 2.350 115 K HA 0.485 4.805 4.320 -0.000 0.000 0.241 115 K C -0.665 175.921 176.600 -0.024 0.000 0.994 115 K CA -0.889 55.430 56.287 0.053 0.000 0.839 115 K CB 2.403 34.937 32.500 0.058 0.000 1.244 115 K HN -0.214 nan 8.250 nan 0.000 0.443 116 V N 2.290 122.212 119.914 0.013 0.000 2.623 116 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 116 V C -0.403 175.688 176.094 -0.005 0.000 1.054 116 V CA -0.764 61.519 62.300 -0.028 0.000 0.882 116 V CB 1.789 33.648 31.823 0.060 0.000 1.002 116 V HN 0.578 nan 8.190 nan 0.000 0.424 117 I N 5.710 126.253 120.570 -0.044 0.000 2.330 117 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 117 I C -0.210 175.925 176.117 0.030 0.000 1.025 117 I CA -0.296 60.993 61.300 -0.018 0.000 1.197 117 I CB 1.190 39.157 38.000 -0.055 0.000 1.358 117 I HN 0.461 nan 8.210 nan 0.000 0.467 118 I N 5.583 126.195 120.570 0.071 0.000 2.436 118 I HA -0.004 4.166 4.170 -0.000 0.000 0.289 118 I C 1.304 177.506 176.117 0.142 0.000 1.083 118 I CA 0.065 61.434 61.300 0.116 0.000 1.372 118 I CB 0.999 39.072 38.000 0.121 0.000 1.408 118 I HN 0.636 nan 8.210 nan 0.000 0.516 119 S N 5.247 121.055 115.700 0.179 0.000 3.120 119 S HA 0.508 4.978 4.470 -0.000 0.000 0.259 119 S C 0.204 174.951 174.600 0.246 0.000 1.191 119 S CA -0.157 58.227 58.200 0.308 0.000 1.257 119 S CB -0.409 62.983 63.200 0.319 0.000 0.964 119 S HN 0.774 nan 8.310 nan 0.000 0.473 120 A N 0.394 123.322 122.820 0.181 0.000 2.544 120 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 120 A C -3.264 174.368 177.584 0.080 0.000 1.055 120 A CA -1.506 50.581 52.037 0.083 0.000 0.651 120 A CB -0.082 18.936 19.000 0.030 0.000 1.296 120 A HN 0.297 nan 8.150 nan 0.000 0.431 121 P HA 0.299 nan 4.420 nan 0.000 0.271 121 P C -0.840 176.486 177.300 0.043 0.000 1.238 121 P CA 0.130 63.253 63.100 0.039 0.000 0.794 121 P CB 0.377 32.088 31.700 0.019 0.000 0.959 122 K N 1.764 122.192 120.400 0.046 0.000 2.588 122 K HA 0.214 4.534 4.320 -0.000 0.000 0.250 122 K C -0.836 175.789 176.600 0.042 0.000 0.972 122 K CA -0.450 55.861 56.287 0.039 0.000 0.821 122 K CB 0.445 32.969 32.500 0.040 0.000 1.249 122 K HN 0.418 nan 8.250 nan 0.000 0.442 123 N N 1.955 120.675 118.700 0.033 0.000 2.776 123 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 123 N C -0.462 175.072 175.510 0.040 0.000 1.111 123 N CA 1.398 54.470 53.050 0.035 0.000 0.711 123 N CB -0.721 37.791 38.487 0.041 0.000 1.065 123 N HN 0.857 nan 8.380 nan 0.000 0.556 124 E N 0.654 120.873 120.200 0.032 0.000 2.374 124 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 124 E C 0.314 176.917 176.600 0.006 0.000 1.101 124 E CA -0.080 56.338 56.400 0.029 0.000 0.907 124 E CB 0.818 30.530 29.700 0.021 0.000 1.014 124 E HN -0.055 nan 8.360 nan 0.000 0.427 125 D N 0.878 121.280 120.400 0.002 0.000 2.219 125 D HA 0.125 4.765 4.640 -0.000 0.000 0.205 125 D C 0.635 176.815 176.300 -0.199 0.000 0.970 125 D CA 0.965 54.947 54.000 -0.029 0.000 0.851 125 D CB 0.245 41.062 40.800 0.028 0.000 0.943 125 D HN 0.466 nan 8.370 nan 0.000 0.488 126 I N -1.250 119.193 120.570 -0.211 0.000 2.721 126 I HA 0.018 4.188 4.170 -0.000 0.000 0.292 126 I C -1.616 174.423 176.117 -0.131 0.000 1.674 126 I CA -0.237 60.906 61.300 -0.262 0.000 0.993 126 I CB 1.990 39.618 38.000 -0.621 0.000 1.448 126 I HN -0.354 nan 8.210 nan 0.000 0.500 127 T N 6.807 121.308 114.554 -0.088 0.000 2.794 127 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 127 T C -0.591 174.079 174.700 -0.049 0.000 0.987 127 T CA -0.363 61.709 62.100 -0.047 0.000 0.993 127 T CB 1.082 69.934 68.868 -0.027 0.000 0.939 127 T HN 0.217 nan 8.240 nan 0.000 0.449 128 I N 3.147 123.689 120.570 -0.047 0.000 2.608 128 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 128 I C -0.542 175.533 176.117 -0.070 0.000 1.049 128 I CA -1.043 60.218 61.300 -0.064 0.000 1.063 128 I CB 2.102 40.050 38.000 -0.086 0.000 1.248 128 I HN 0.305 nan 8.210 nan 0.000 0.424 129 V N 5.879 125.745 119.914 -0.080 0.000 2.409 129 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 129 V C 0.277 176.305 176.094 -0.109 0.000 1.017 129 V CA -0.748 61.505 62.300 -0.077 0.000 0.841 129 V CB 1.657 33.446 31.823 -0.056 0.000 1.003 129 V HN 0.575 nan 8.190 nan 0.000 0.426 130 M N 3.291 122.811 119.600 -0.133 0.000 2.261 130 M HA 0.213 4.693 4.480 -0.000 0.000 0.350 130 M C 1.442 177.677 176.300 -0.108 0.000 1.343 130 M CA 1.402 56.607 55.300 -0.159 0.000 1.003 130 M CB -0.548 31.961 32.600 -0.151 0.000 1.848 130 M HN 1.054 nan 8.290 nan 0.000 0.456 131 G N 2.613 111.344 108.800 -0.115 0.000 2.175 131 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 131 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 131 G C 0.451 175.318 174.900 -0.055 0.000 0.982 131 G CA 0.210 45.270 45.100 -0.067 0.000 0.641 131 G HN 0.564 nan 8.290 nan 0.000 0.527 132 V N 0.088 119.961 119.914 -0.069 0.000 3.251 132 V HA 0.262 4.382 4.120 -0.000 0.000 0.239 132 V C 1.179 177.243 176.094 -0.049 0.000 1.332 132 V CA 1.430 63.699 62.300 -0.052 0.000 1.224 132 V CB 0.646 32.436 31.823 -0.054 0.000 1.004 132 V HN 0.750 nan 8.190 nan 0.000 0.464 133 N N 0.179 118.839 118.700 -0.067 0.000 2.330 133 N HA -0.044 4.696 4.740 -0.000 0.000 0.249 133 N C 1.249 176.727 175.510 -0.055 0.000 1.413 133 N CA 0.209 53.232 53.050 -0.044 0.000 0.817 133 N CB -0.056 38.414 38.487 -0.028 0.000 1.362 133 N HN 0.420 nan 8.380 nan 0.000 0.499 134 Q N 1.334 121.045 119.800 -0.149 0.000 2.291 134 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 134 Q C 0.151 176.132 176.000 -0.031 0.000 0.970 134 Q CA 1.920 57.565 55.803 -0.265 0.000 0.876 134 Q CB -0.785 27.476 28.738 -0.795 0.000 0.935 134 Q HN 0.512 nan 8.270 nan 0.000 0.455 135 D N 0.562 120.982 120.400 0.033 0.000 2.378 135 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 135 D C 1.089 177.483 176.300 0.157 0.000 0.980 135 D CA 0.651 54.743 54.000 0.154 0.000 0.907 135 D CB 0.104 40.958 40.800 0.090 0.000 0.899 135 D HN 0.050 nan 8.370 nan 0.000 0.527 136 K N -0.502 119.985 120.400 0.145 0.000 2.393 136 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 136 K C 0.355 177.118 176.600 0.272 0.000 1.026 136 K CA -0.223 56.156 56.287 0.154 0.000 1.064 136 K CB -0.409 32.155 32.500 0.106 0.000 0.833 136 K HN 0.344 nan 8.250 nan 0.000 0.521 137 Y N 3.396 123.827 120.300 0.218 0.000 2.183 137 Y HA 0.013 4.563 4.550 -0.000 0.000 0.380 137 Y C -1.338 174.685 175.900 0.204 0.000 1.308 137 Y CA -0.485 57.823 58.100 0.347 0.000 1.813 137 Y CB 0.234 38.892 38.460 0.329 0.000 1.584 137 Y HN -0.081 nan 8.280 nan 0.000 0.665 138 P HA 0.215 nan 4.420 nan 0.000 0.411 138 P C 0.270 177.435 177.300 -0.225 0.000 1.133 138 P CA 0.411 63.247 63.100 -0.440 0.000 1.549 138 P CB 1.245 32.838 31.700 -0.178 0.000 1.380 139 K N 1.092 121.336 120.400 -0.260 0.000 2.116 139 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 139 K C 2.016 178.535 176.600 -0.135 0.000 1.052 139 K CA 1.769 57.981 56.287 -0.124 0.000 0.952 139 K CB -0.732 31.695 32.500 -0.123 0.000 0.729 139 K HN 0.094 nan 8.250 nan 0.000 0.446 140 A N -0.397 122.197 122.820 -0.378 0.000 2.192 140 A HA 0.128 4.448 4.320 -0.000 0.000 0.208 140 A C -0.156 177.083 177.584 -0.574 0.000 1.220 140 A CA -0.107 51.694 52.037 -0.393 0.000 0.900 140 A CB -0.208 18.631 19.000 -0.269 0.000 0.937 140 A HN 0.300 nan 8.150 nan 0.000 0.487 141 H N 0.164 118.912 119.070 -0.536 0.000 2.820 141 H HA 0.335 4.891 4.556 -0.000 0.000 0.278 141 H C 0.295 175.469 175.328 -0.257 0.000 1.142 141 H CA -0.596 55.262 56.048 -0.316 0.000 1.346 141 H CB 0.546 30.291 29.762 -0.028 0.000 1.438 141 H HN 0.413 nan 8.280 nan 0.000 0.473 142 H N 1.693 120.904 119.070 0.234 0.000 2.545 142 H HA 0.119 4.675 4.556 -0.000 0.000 0.283 142 H C 0.265 175.674 175.328 0.135 0.000 0.997 142 H CA 0.244 56.391 56.048 0.166 0.000 1.269 142 H CB 0.903 30.732 29.762 0.110 0.000 1.451 142 H HN 0.261 nan 8.280 nan 0.000 0.508 143 V N 3.329 123.366 119.914 0.204 0.000 2.293 143 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 143 V C -0.496 175.649 176.094 0.086 0.000 1.021 143 V CA -0.430 61.953 62.300 0.139 0.000 0.815 143 V CB 0.925 32.828 31.823 0.133 0.000 1.025 143 V HN 0.033 nan 8.190 nan 0.000 0.448 144 I N 3.474 124.084 120.570 0.066 0.000 2.493 144 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 144 I C 0.356 176.485 176.117 0.020 0.000 0.998 144 I CA -0.005 61.309 61.300 0.023 0.000 1.137 144 I CB 2.088 40.090 38.000 0.004 0.000 1.310 144 I HN 0.517 nan 8.210 nan 0.000 0.445 145 S N 3.519 119.225 115.700 0.010 0.000 2.475 145 S HA 0.338 4.808 4.470 -0.000 0.000 0.298 145 S C 0.369 174.983 174.600 0.023 0.000 1.119 145 S CA -0.583 57.637 58.200 0.035 0.000 1.085 145 S CB 0.585 63.808 63.200 0.038 0.000 1.028 145 S HN 0.751 nan 8.310 nan 0.000 0.489 146 N N 2.822 121.559 118.700 0.061 0.000 2.268 146 N HA 0.280 5.020 4.740 -0.000 0.000 0.204 146 N C 0.523 176.121 175.510 0.147 0.000 1.124 146 N CA 0.497 53.567 53.050 0.033 0.000 0.838 146 N CB -0.025 38.425 38.487 -0.060 0.000 0.994 146 N HN 0.923 nan 8.380 nan 0.000 0.489 147 A N 0.385 123.297 122.820 0.154 0.000 6.365 147 A HA -0.213 4.107 4.320 -0.000 0.000 0.240 147 A C 0.111 177.828 177.584 0.222 0.000 2.238 147 A CA 0.482 52.608 52.037 0.148 0.000 0.699 147 A CB -1.830 17.228 19.000 0.097 0.000 0.959 147 A HN 0.552 nan 8.150 nan 0.000 0.362 148 S N -0.593 115.175 115.700 0.115 0.000 2.690 148 S HA 0.771 5.241 4.470 -0.000 0.000 0.291 148 S C 1.283 175.922 174.600 0.065 0.000 1.138 148 S CA 0.485 58.682 58.200 -0.005 0.000 1.013 148 S CB 1.638 64.832 63.200 -0.009 0.000 1.053 148 S HN 2.380 nan 8.310 nan 0.000 0.539 149 A N 1.569 124.354 122.820 -0.058 0.000 1.940 149 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 149 A C 2.127 179.771 177.584 0.099 0.000 1.176 149 A CA 2.174 54.329 52.037 0.198 0.000 0.631 149 A CB -1.874 17.283 19.000 0.260 0.000 0.814 149 A HN 0.895 nan 8.150 nan 0.000 0.446 150 T N -0.361 114.251 114.554 0.098 0.000 2.746 150 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 150 T C 1.969 176.560 174.700 -0.181 0.000 1.039 150 T CA 1.930 63.966 62.100 -0.107 0.000 1.142 150 T CB -0.555 68.376 68.868 0.105 0.000 0.866 150 T HN 0.532 nan 8.240 nan 0.000 0.444 151 T N 1.937 116.450 114.554 -0.067 0.000 2.867 151 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 151 T C 1.939 176.590 174.700 -0.082 0.000 1.057 151 T CA 1.038 63.094 62.100 -0.074 0.000 1.136 151 T CB -0.398 68.454 68.868 -0.026 0.000 0.874 151 T HN 0.355 nan 8.240 nan 0.000 0.466 152 N N -0.002 118.681 118.700 -0.029 0.000 2.381 152 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 152 N C 1.900 177.366 175.510 -0.074 0.000 1.025 152 N CA 0.573 53.617 53.050 -0.010 0.000 0.888 152 N CB -0.230 38.319 38.487 0.104 0.000 0.965 152 N HN 0.410 nan 8.380 nan 0.000 0.438 153 C N -0.743 118.428 119.300 -0.214 0.000 2.492 153 C HA 0.237 4.697 4.460 -0.000 0.000 0.279 153 C C 2.307 177.238 174.990 -0.099 0.000 1.335 153 C CA -0.041 58.829 59.018 -0.246 0.000 1.734 153 C CB -0.997 26.253 27.740 -0.818 0.000 2.027 153 C HN 0.434 nan 8.230 nan 0.000 0.496 154 L N 2.183 123.274 121.223 -0.220 0.000 2.068 154 L HA 0.272 4.612 4.340 -0.000 0.000 0.204 154 L C 2.707 179.275 176.870 -0.502 0.000 1.076 154 L CA 2.435 57.029 54.840 -0.410 0.000 0.753 154 L CB -1.160 40.707 42.059 -0.321 0.000 0.910 154 L HN 0.324 nan 8.230 nan 0.000 0.439 155 A N 0.346 123.002 122.820 -0.274 0.000 1.903 155 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 155 A C 0.134 177.613 177.584 -0.175 0.000 1.191 155 A CA 2.411 54.323 52.037 -0.209 0.000 0.638 155 A CB -2.209 16.716 19.000 -0.124 0.000 0.823 155 A HN 0.447 nan 8.150 nan 0.000 0.451 156 P HA -0.179 nan 4.420 nan 0.000 0.214 156 P C 1.467 178.797 177.300 0.050 0.000 1.163 156 P CA 1.680 64.775 63.100 -0.008 0.000 0.889 156 P CB -0.237 31.493 31.700 0.049 0.000 0.790 157 F N -1.547 118.401 119.950 -0.003 0.000 2.615 157 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 157 F C 1.864 177.680 175.800 0.027 0.000 1.124 157 F CA 0.428 58.439 58.000 0.019 0.000 1.451 157 F CB -1.336 37.681 39.000 0.029 0.000 1.103 157 F HN -0.193 nan 8.300 nan 0.000 0.569 158 A N 1.152 123.707 122.820 -0.442 0.000 2.014 158 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 158 A C 2.376 179.920 177.584 -0.067 0.000 1.163 158 A CA 1.323 53.177 52.037 -0.305 0.000 0.652 158 A CB -0.684 18.072 19.000 -0.406 0.000 0.808 158 A HN 0.478 nan 8.150 nan 0.000 0.449 159 K N -0.024 120.343 120.400 -0.055 0.000 2.026 159 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 159 K C 1.750 178.369 176.600 0.031 0.000 1.048 159 K CA 1.700 57.990 56.287 0.005 0.000 0.929 159 K CB -0.239 32.254 32.500 -0.012 0.000 0.713 159 K HN 0.220 nan 8.250 nan 0.000 0.439 160 V N 1.925 121.864 119.914 0.042 0.000 2.307 160 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 160 V C 2.354 178.436 176.094 -0.019 0.000 1.045 160 V CA 1.533 63.841 62.300 0.013 0.000 1.024 160 V CB -0.391 31.472 31.823 0.067 0.000 0.651 160 V HN 0.323 nan 8.190 nan 0.000 0.449 161 L N -0.552 120.740 121.223 0.116 0.000 2.083 161 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 161 L C 2.621 179.574 176.870 0.138 0.000 1.083 161 L CA 1.963 56.928 54.840 0.209 0.000 0.752 161 L CB -0.795 41.450 42.059 0.310 0.000 0.899 161 L HN 0.437 nan 8.230 nan 0.000 0.433 162 H N 0.440 119.512 119.070 0.002 0.000 2.363 162 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 162 H C 2.128 177.419 175.328 -0.063 0.000 1.074 162 H CA 1.700 57.741 56.048 -0.013 0.000 1.354 162 H CB 0.153 29.900 29.762 -0.025 0.000 1.397 162 H HN 0.288 nan 8.280 nan 0.000 0.516 163 E N -0.281 119.816 120.200 -0.171 0.000 2.077 163 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 163 E C 2.082 178.497 176.600 -0.307 0.000 0.989 163 E CA 1.122 57.377 56.400 -0.243 0.000 0.800 163 E CB 0.129 29.738 29.700 -0.152 0.000 0.746 163 E HN 0.562 nan 8.360 nan 0.000 0.452 164 Q N -0.906 118.619 119.800 -0.458 0.000 2.250 164 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 164 Q C 1.280 176.835 176.000 -0.742 0.000 0.941 164 Q CA 0.914 56.263 55.803 -0.758 0.000 0.872 164 Q CB 0.383 28.338 28.738 -1.305 0.000 0.965 164 Q HN 0.337 nan 8.270 nan 0.000 0.480 165 F N -0.873 119.063 119.950 -0.023 0.000 2.834 165 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 165 F C 0.786 176.579 175.800 -0.011 0.000 1.056 165 F CA 0.015 58.010 58.000 -0.009 0.000 1.178 165 F CB 0.246 39.258 39.000 0.021 0.000 1.037 165 F HN -0.023 nan 8.300 nan 0.000 0.580 166 G N 2.454 111.301 108.800 0.079 0.000 3.285 166 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.685 166 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.685 166 G C -0.712 174.346 174.900 0.263 0.000 0.938 166 G CA -0.791 44.360 45.100 0.085 0.000 0.778 166 G HN 0.219 nan 8.290 nan 0.000 0.515 167 I N 2.952 123.793 120.570 0.451 0.000 2.315 167 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 167 I C 1.637 177.830 176.117 0.128 0.000 1.006 167 I CA -0.884 60.543 61.300 0.212 0.000 1.265 167 I CB 1.439 39.498 38.000 0.098 0.000 1.387 167 I HN 0.332 nan 8.210 nan 0.000 0.475 168 V N 6.287 126.252 119.914 0.085 0.000 2.379 168 V HA 0.054 4.174 4.120 -0.000 0.000 0.243 168 V C 0.616 176.723 176.094 0.021 0.000 1.035 168 V CA 1.128 63.460 62.300 0.053 0.000 1.035 168 V CB -0.448 31.402 31.823 0.045 0.000 0.673 168 V HN 0.899 nan 8.190 nan 0.000 0.457 169 R N -1.203 119.307 120.500 0.017 0.000 2.687 169 R HA 0.633 4.973 4.340 -0.000 0.000 0.265 169 R C -0.735 175.568 176.300 0.004 0.000 1.048 169 R CA -0.320 55.780 56.100 -0.000 0.000 0.884 169 R CB 1.386 31.685 30.300 -0.000 0.000 1.258 169 R HN 0.205 nan 8.270 nan 0.000 0.469 170 G N 1.150 109.946 108.800 -0.007 0.000 2.646 170 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 170 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 170 G C -1.574 173.321 174.900 -0.008 0.000 1.445 170 G CA -1.044 44.055 45.100 -0.000 0.000 0.814 170 G HN 0.404 nan 8.290 nan 0.000 0.495 171 M N 0.445 120.045 119.600 0.000 0.000 2.518 171 M HA 0.657 5.137 4.480 -0.000 0.000 0.300 171 M C -0.416 175.887 176.300 0.005 0.000 1.175 171 M CA -0.840 54.458 55.300 -0.003 0.000 0.890 171 M CB 2.741 35.340 32.600 -0.002 0.000 1.710 171 M HN 0.760 nan 8.290 nan 0.000 0.453 172 M N 0.059 119.660 119.600 0.002 0.000 2.658 172 M HA 0.847 5.327 4.480 -0.000 0.000 0.295 172 M C -1.206 175.102 176.300 0.013 0.000 1.248 172 M CA -0.227 55.082 55.300 0.014 0.000 0.843 172 M CB 2.408 35.017 32.600 0.014 0.000 1.749 172 M HN 0.410 nan 8.290 nan 0.000 0.464 173 T N 0.571 115.137 114.554 0.021 0.000 2.916 173 T HA 0.601 4.951 4.350 -0.000 0.000 0.298 173 T C -1.413 173.312 174.700 0.040 0.000 1.031 173 T CA -0.599 61.514 62.100 0.023 0.000 0.993 173 T CB 1.791 70.665 68.868 0.009 0.000 1.045 173 T HN 0.846 nan 8.240 nan 0.000 0.454 174 T N 2.603 117.199 114.554 0.070 0.000 2.791 174 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 174 T C -0.455 174.310 174.700 0.109 0.000 0.999 174 T CA -0.466 61.708 62.100 0.124 0.000 0.952 174 T CB 0.352 69.363 68.868 0.239 0.000 0.938 174 T HN 0.334 nan 8.240 nan 0.000 0.444 175 V N 7.743 127.690 119.914 0.053 0.000 2.372 175 V HA 0.293 4.413 4.120 -0.000 0.000 0.261 175 V C 0.348 176.472 176.094 0.050 0.000 1.055 175 V CA -0.551 61.771 62.300 0.037 0.000 0.930 175 V CB -0.058 31.755 31.823 -0.017 0.000 1.031 175 V HN 0.793 nan 8.190 nan 0.000 0.479 176 H N 3.178 122.236 119.070 -0.021 0.000 2.492 176 H HA 0.456 5.012 4.556 -0.000 0.000 0.345 176 H C 0.034 175.326 175.328 -0.061 0.000 1.136 176 H CA -0.413 55.603 56.048 -0.052 0.000 1.202 176 H CB 2.111 31.871 29.762 -0.003 0.000 1.524 176 H HN 0.569 nan 8.280 nan 0.000 0.506 177 S N 3.077 118.761 115.700 -0.026 0.000 2.584 177 S HA 0.051 4.521 4.470 -0.000 0.000 0.270 177 S C -0.401 174.288 174.600 0.148 0.000 1.346 177 S CA -0.371 57.786 58.200 -0.071 0.000 1.018 177 S CB -0.006 63.029 63.200 -0.274 0.000 0.899 177 S HN 0.477 nan 8.310 nan 0.000 0.542 178 Y N 0.394 120.758 120.300 0.107 0.000 2.330 178 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 178 Y C 0.736 176.683 175.900 0.078 0.000 1.278 178 Y CA -0.875 57.269 58.100 0.074 0.000 1.453 178 Y CB -0.402 38.076 38.460 0.031 0.000 1.342 178 Y HN 0.625 nan 8.280 nan 0.000 0.590 179 T N -2.374 112.367 114.554 0.312 0.000 2.831 179 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 179 T C 0.235 175.036 174.700 0.169 0.000 1.070 179 T CA -1.030 61.196 62.100 0.211 0.000 1.010 179 T CB 1.146 70.085 68.868 0.118 0.000 1.264 179 T HN 0.590 nan 8.240 nan 0.000 0.532 180 N N 0.313 119.082 118.700 0.116 0.000 2.571 180 N HA -0.019 4.721 4.740 -0.000 0.000 0.189 180 N C 0.881 176.430 175.510 0.066 0.000 1.154 180 N CA 0.646 53.744 53.050 0.080 0.000 0.907 180 N CB -0.278 38.247 38.487 0.062 0.000 0.977 180 N HN 0.745 nan 8.380 nan 0.000 0.449 181 D N -0.144 120.301 120.400 0.075 0.000 2.347 181 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 181 D C 0.595 176.994 176.300 0.164 0.000 0.985 181 D CA 0.417 54.478 54.000 0.102 0.000 0.879 181 D CB 0.507 41.364 40.800 0.095 0.000 0.919 181 D HN 0.238 nan 8.370 nan 0.000 0.526 182 Q N -0.357 119.499 119.800 0.093 0.000 2.173 182 Q HA 0.435 4.775 4.340 -0.000 0.000 0.186 182 Q C -0.136 175.892 176.000 0.047 0.000 1.018 182 Q CA -0.634 55.199 55.803 0.050 0.000 1.064 182 Q CB 0.907 29.650 28.738 0.008 0.000 1.130 182 Q HN -0.046 nan 8.270 nan 0.000 0.553 183 R N 0.304 120.803 120.500 -0.002 0.000 2.750 183 R HA 0.377 4.717 4.340 -0.000 0.000 0.281 183 R C 0.987 177.245 176.300 -0.070 0.000 0.972 183 R CA -0.400 55.694 56.100 -0.011 0.000 0.912 183 R CB 0.928 31.240 30.300 0.021 0.000 1.187 183 R HN 0.657 nan 8.270 nan 0.000 0.464 184 I N 0.847 121.376 120.570 -0.069 0.000 2.193 184 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 184 I C 0.582 176.656 176.117 -0.071 0.000 1.084 184 I CA 1.435 62.680 61.300 -0.093 0.000 1.365 184 I CB 0.158 38.116 38.000 -0.070 0.000 1.064 184 I HN 0.200 nan 8.210 nan 0.000 0.410 185 L N 1.265 122.462 121.223 -0.044 0.000 2.485 185 L HA 0.257 4.597 4.340 -0.000 0.000 0.260 185 L C -1.423 175.435 176.870 -0.020 0.000 0.998 185 L CA -0.737 54.083 54.840 -0.033 0.000 0.883 185 L CB 1.330 43.372 42.059 -0.028 0.000 1.196 185 L HN 0.090 nan 8.230 nan 0.000 0.443 186 D N 3.120 123.509 120.400 -0.019 0.000 3.323 186 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 186 D C -0.720 175.581 176.300 0.001 0.000 1.187 186 D CA 1.335 55.330 54.000 -0.009 0.000 0.932 186 D CB -0.278 40.516 40.800 -0.009 0.000 0.814 186 D HN 0.263 nan 8.370 nan 0.000 0.397 187 L N 1.530 122.762 121.223 0.014 0.000 2.309 187 L HA 0.573 4.913 4.340 -0.000 0.000 0.261 187 L C -1.842 175.054 176.870 0.044 0.000 1.021 187 L CA -2.263 52.590 54.840 0.021 0.000 0.823 187 L CB 1.822 43.892 42.059 0.019 0.000 1.366 187 L HN -0.003 nan 8.230 nan 0.000 0.423 191 K N 0.704 121.199 120.400 0.158 0.000 2.147 191 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 191 K C 0.284 177.007 176.600 0.205 0.000 1.049 191 K CA 1.233 57.605 56.287 0.143 0.000 0.936 191 K CB 0.167 32.703 32.500 0.060 0.000 0.722 191 K HN 0.257 nan 8.250 nan 0.000 0.446 192 D N 0.738 121.367 120.400 0.382 0.000 2.396 192 D HA 0.067 4.707 4.640 -0.000 0.000 0.225 192 D C 0.763 177.040 176.300 -0.038 0.000 1.121 192 D CA -0.099 53.935 54.000 0.056 0.000 0.853 192 D CB 0.875 41.607 40.800 -0.112 0.000 1.043 192 D HN -0.032 nan 8.370 nan 0.000 0.500 193 L N 3.524 124.742 121.223 -0.008 0.000 2.450 193 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 193 L C 2.353 179.189 176.870 -0.055 0.000 1.149 193 L CA 0.587 55.418 54.840 -0.015 0.000 0.816 193 L CB -0.085 41.973 42.059 -0.002 0.000 0.932 193 L HN 0.276 nan 8.230 nan 0.000 0.449 194 R N 0.084 120.530 120.500 -0.090 0.000 2.066 194 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 194 R C 2.097 178.309 176.300 -0.145 0.000 1.122 194 R CA 0.674 56.718 56.100 -0.093 0.000 0.974 194 R CB -0.340 29.911 30.300 -0.081 0.000 0.871 194 R HN 0.350 nan 8.270 nan 0.000 0.435 195 R N 0.849 121.182 120.500 -0.277 0.000 2.328 195 R HA 0.050 4.390 4.340 -0.000 0.000 0.207 195 R C 1.895 178.006 176.300 -0.314 0.000 1.056 195 R CA 0.763 56.620 56.100 -0.406 0.000 1.016 195 R CB -0.122 29.680 30.300 -0.830 0.000 0.872 195 R HN 0.164 nan 8.270 nan 0.000 0.471 196 A N 1.172 123.885 122.820 -0.179 0.000 2.067 196 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 196 A C 0.708 178.277 177.584 -0.024 0.000 1.156 196 A CA 0.491 52.519 52.037 -0.016 0.000 0.683 196 A CB 0.085 19.104 19.000 0.031 0.000 0.808 196 A HN 0.019 nan 8.150 nan 0.000 0.455 197 R N -0.024 120.446 120.500 -0.050 0.000 2.490 197 R HA 0.461 4.801 4.340 -0.000 0.000 0.278 197 R C 0.281 176.553 176.300 -0.047 0.000 1.069 197 R CA 0.141 56.218 56.100 -0.039 0.000 1.080 197 R CB -0.197 30.081 30.300 -0.036 0.000 1.030 197 R HN 0.221 nan 8.270 nan 0.000 0.491 198 A N 2.091 124.885 122.820 -0.043 0.000 2.547 198 A HA 0.060 4.380 4.320 -0.000 0.000 0.269 198 A C 1.471 179.012 177.584 -0.072 0.000 1.041 198 A CA 0.856 52.857 52.037 -0.059 0.000 0.855 198 A CB -0.349 18.623 19.000 -0.046 0.000 0.934 198 A HN 0.853 nan 8.150 nan 0.000 0.521 199 A N 3.108 125.857 122.820 -0.118 0.000 1.972 199 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 199 A C 2.088 179.604 177.584 -0.114 0.000 1.169 199 A CA 1.875 53.831 52.037 -0.135 0.000 0.635 199 A CB -0.314 18.534 19.000 -0.253 0.000 0.810 199 A HN 1.794 nan 8.150 nan 0.000 0.446 200 A N -1.385 121.336 122.820 -0.164 0.000 2.275 200 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 200 A C 1.439 179.025 177.584 0.002 0.000 1.201 200 A CA 0.446 52.450 52.037 -0.055 0.000 0.843 200 A CB -0.000 18.941 19.000 -0.098 0.000 0.873 200 A HN 0.349 nan 8.150 nan 0.000 0.492 201 E N -0.421 119.772 120.200 -0.012 0.000 2.511 201 E HA 0.207 4.557 4.350 -0.000 0.000 0.209 201 E C -0.415 176.190 176.600 0.008 0.000 0.986 201 E CA 0.321 56.720 56.400 -0.001 0.000 0.974 201 E CB 0.706 30.398 29.700 -0.014 0.000 1.030 201 E HN 0.395 nan 8.360 nan 0.000 0.490 202 S N -0.126 115.582 115.700 0.013 0.000 2.638 202 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 202 S C -0.325 174.291 174.600 0.027 0.000 1.157 202 S CA -0.666 57.543 58.200 0.015 0.000 0.826 202 S CB 1.806 65.007 63.200 0.001 0.000 1.139 202 S HN 0.001 nan 8.310 nan 0.000 0.474 203 I N 1.957 122.539 120.570 0.021 0.000 2.325 203 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 203 I C -0.918 175.206 176.117 0.012 0.000 1.019 203 I CA -0.070 61.244 61.300 0.024 0.000 1.302 203 I CB 0.421 38.431 38.000 0.018 0.000 1.401 203 I HN 0.394 nan 8.210 nan 0.000 0.485 204 I N 8.972 129.550 120.570 0.013 0.000 2.405 204 I HA 0.309 4.479 4.170 -0.000 0.000 0.280 204 I C -2.357 173.754 176.117 -0.012 0.000 1.027 204 I CA -1.983 59.314 61.300 -0.006 0.000 1.161 204 I CB 1.312 39.302 38.000 -0.017 0.000 1.300 204 I HN 0.227 nan 8.210 nan 0.000 0.463 205 P HA 0.150 nan 4.420 nan 0.000 0.269 205 P C -0.338 176.944 177.300 -0.029 0.000 1.209 205 P CA 0.107 63.198 63.100 -0.015 0.000 0.776 205 P CB 0.912 32.605 31.700 -0.012 0.000 0.876 206 T N 0.113 114.649 114.554 -0.030 0.000 2.885 206 T HA 0.453 4.803 4.350 -0.000 0.000 0.322 206 T C -0.687 173.993 174.700 -0.033 0.000 1.387 206 T CA -0.524 61.550 62.100 -0.044 0.000 1.041 206 T CB 0.531 69.358 68.868 -0.068 0.000 1.287 206 T HN 0.426 nan 8.240 nan 0.000 0.491 207 T N 0.699 115.234 114.554 -0.031 0.000 2.813 207 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 207 T C 0.147 174.832 174.700 -0.024 0.000 1.036 207 T CA -0.426 61.661 62.100 -0.022 0.000 1.044 207 T CB 1.210 70.068 68.868 -0.016 0.000 0.993 207 T HN 0.748 nan 8.240 nan 0.000 0.535 208 T N -0.855 113.689 114.554 -0.017 0.000 3.041 208 T HA 0.569 4.919 4.350 -0.000 0.000 0.321 208 T C 0.663 175.355 174.700 -0.013 0.000 1.184 208 T CA -0.163 61.928 62.100 -0.016 0.000 1.050 208 T CB 1.121 69.984 68.868 -0.007 0.000 1.159 208 T HN 0.947 nan 8.240 nan 0.000 0.469 209 G N 1.436 110.228 108.800 -0.013 0.000 3.337 209 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 209 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 209 G C 1.402 176.290 174.900 -0.019 0.000 1.131 209 G CA 0.578 45.669 45.100 -0.014 0.000 0.773 209 G HN 0.947 nan 8.290 nan 0.000 0.544 210 A N 1.290 124.099 122.820 -0.019 0.000 1.883 210 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 210 A C 2.753 180.308 177.584 -0.048 0.000 1.186 210 A CA 2.189 54.209 52.037 -0.029 0.000 0.624 210 A CB -0.644 18.344 19.000 -0.021 0.000 0.822 210 A HN 0.702 nan 8.150 nan 0.000 0.444 211 A N -0.324 122.469 122.820 -0.046 0.000 1.902 211 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 211 A C 2.119 179.666 177.584 -0.061 0.000 1.181 211 A CA 1.829 53.830 52.037 -0.060 0.000 0.623 211 A CB -0.390 18.582 19.000 -0.046 0.000 0.818 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 K N -0.497 119.876 120.400 -0.045 0.000 2.228 212 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 212 K C 2.070 178.645 176.600 -0.043 0.000 1.051 212 K CA 0.753 57.015 56.287 -0.042 0.000 0.960 212 K CB -0.188 32.295 32.500 -0.029 0.000 0.743 212 K HN 0.413 nan 8.250 nan 0.000 0.458 213 A N 1.140 123.936 122.820 -0.040 0.000 2.121 213 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 213 A C 2.139 179.694 177.584 -0.049 0.000 1.154 213 A CA 0.849 52.865 52.037 -0.035 0.000 0.679 213 A CB -0.417 18.569 19.000 -0.025 0.000 0.795 213 A HN 0.046 nan 8.150 nan 0.000 0.458 214 V N -0.323 119.550 119.914 -0.069 0.000 2.720 214 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 214 V C 2.892 178.938 176.094 -0.081 0.000 1.082 214 V CA 1.600 63.847 62.300 -0.088 0.000 1.101 214 V CB -1.030 30.720 31.823 -0.123 0.000 0.693 214 V HN 0.606 nan 8.190 nan 0.000 0.479 215 A N -0.157 122.621 122.820 -0.070 0.000 2.015 215 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 215 A C 2.135 179.691 177.584 -0.047 0.000 1.163 215 A CA 1.280 53.280 52.037 -0.063 0.000 0.646 215 A CB -0.407 18.562 19.000 -0.053 0.000 0.806 215 A HN 0.536 nan 8.150 nan 0.000 0.448 216 L N -0.358 120.840 121.223 -0.042 0.000 2.275 216 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 216 L C 2.107 178.956 176.870 -0.035 0.000 1.119 216 L CA 1.291 56.111 54.840 -0.034 0.000 0.790 216 L CB -0.218 41.823 42.059 -0.029 0.000 0.919 216 L HN 0.459 nan 8.230 nan 0.000 0.443 217 V N -4.595 115.293 119.914 -0.043 0.000 3.605 217 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 217 V C 0.684 176.752 176.094 -0.042 0.000 1.386 217 V CA -0.101 62.173 62.300 -0.042 0.000 1.053 217 V CB 0.439 32.232 31.823 -0.050 0.000 0.857 217 V HN 0.193 nan 8.190 nan 0.000 0.436 218 L N 0.825 122.017 121.223 -0.051 0.000 2.448 218 L HA 0.423 4.763 4.340 -0.000 0.000 0.257 218 L C -2.032 174.800 176.870 -0.063 0.000 1.504 218 L CA -1.108 53.700 54.840 -0.054 0.000 0.852 218 L CB 1.976 43.987 42.059 -0.081 0.000 1.051 218 L HN -0.010 nan 8.230 nan 0.000 0.518 219 P HA -0.219 nan 4.420 nan 0.000 0.217 219 P C 1.105 178.378 177.300 -0.044 0.000 1.148 219 P CA 1.404 64.484 63.100 -0.034 0.000 0.834 219 P CB 0.335 32.026 31.700 -0.015 0.000 0.783 220 E N -1.011 119.163 120.200 -0.042 0.000 2.333 220 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 220 E C 1.293 177.801 176.600 -0.153 0.000 1.007 220 E CA 0.620 56.992 56.400 -0.046 0.000 0.845 220 E CB -0.367 29.367 29.700 0.057 0.000 0.766 220 E HN 0.335 nan 8.360 nan 0.000 0.507 221 L N 0.715 121.821 121.223 -0.196 0.000 2.628 221 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 221 L C 0.822 177.619 176.870 -0.123 0.000 1.137 221 L CA -0.209 54.501 54.840 -0.217 0.000 0.909 221 L CB -0.018 41.891 42.059 -0.250 0.000 1.137 221 L HN -0.088 nan 8.230 nan 0.000 0.470 222 K N 1.161 121.510 120.400 -0.086 0.000 2.472 222 K HA 0.107 4.427 4.320 -0.000 0.000 0.280 222 K C 1.230 177.801 176.600 -0.049 0.000 1.028 222 K CA 0.973 57.225 56.287 -0.057 0.000 1.045 222 K CB 0.305 32.781 32.500 -0.039 0.000 0.902 222 K HN 0.240 nan 8.250 nan 0.000 0.478 223 G N 3.667 112.441 108.800 -0.043 0.000 2.189 223 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 223 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 223 G C 0.626 175.504 174.900 -0.036 0.000 0.975 223 G CA 0.778 45.858 45.100 -0.033 0.000 0.644 223 G HN 0.750 nan 8.290 nan 0.000 0.537 224 K N -0.884 119.485 120.400 -0.052 0.000 2.352 224 K HA 0.424 4.744 4.320 -0.000 0.000 0.194 224 K C 0.885 177.455 176.600 -0.050 0.000 1.038 224 K CA 0.307 56.563 56.287 -0.052 0.000 1.023 224 K CB 0.409 32.864 32.500 -0.076 0.000 0.840 224 K HN 0.405 nan 8.250 nan 0.000 0.519 225 L N 0.369 121.558 121.223 -0.056 0.000 2.333 225 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 225 L C -0.641 176.205 176.870 -0.041 0.000 1.014 225 L CA -1.129 53.680 54.840 -0.052 0.000 0.820 225 L CB 1.747 43.761 42.059 -0.075 0.000 1.352 225 L HN -0.078 nan 8.230 nan 0.000 0.421 226 N N -0.491 118.189 118.700 -0.033 0.000 2.859 226 N HA 0.775 5.515 4.740 -0.000 0.000 0.250 226 N C -1.236 174.262 175.510 -0.020 0.000 1.341 226 N CA 0.013 53.048 53.050 -0.025 0.000 0.881 226 N CB 2.715 41.191 38.487 -0.019 0.000 1.516 226 N HN 0.834 nan 8.380 nan 0.000 0.503 227 G N -0.255 108.536 108.800 -0.015 0.000 2.489 227 G HA2 0.631 4.591 3.960 -0.000 0.000 0.305 227 G HA3 0.631 4.591 3.960 -0.000 0.000 0.305 227 G C -1.376 173.521 174.900 -0.005 0.000 1.311 227 G CA -0.372 44.723 45.100 -0.008 0.000 0.813 227 G HN 0.695 nan 8.290 nan 0.000 0.480 228 M N -1.563 118.039 119.600 0.002 0.000 2.843 228 M HA 0.916 5.396 4.480 -0.000 0.000 0.273 228 M C -0.966 175.342 176.300 0.013 0.000 1.286 228 M CA -1.087 54.214 55.300 0.002 0.000 0.807 228 M CB 1.807 34.406 32.600 -0.001 0.000 1.684 228 M HN 1.559 nan 8.290 nan 0.000 0.458 229 A N 1.049 123.873 122.820 0.008 0.000 2.469 229 A HA 0.937 5.257 4.320 -0.000 0.000 0.299 229 A C -1.334 176.259 177.584 0.015 0.000 1.098 229 A CA -0.895 51.155 52.037 0.022 0.000 0.737 229 A CB 2.168 21.167 19.000 -0.001 0.000 1.312 229 A HN 0.929 nan 8.150 nan 0.000 0.414 230 M N 2.525 122.146 119.600 0.036 0.000 2.060 230 M HA 0.309 4.789 4.480 -0.000 0.000 0.275 230 M C -0.745 175.587 176.300 0.054 0.000 0.919 230 M CA -0.585 54.733 55.300 0.030 0.000 0.970 230 M CB 1.544 34.159 32.600 0.025 0.000 1.670 230 M HN 0.588 nan 8.290 nan 0.000 0.440 231 R N 2.304 122.830 120.500 0.044 0.000 2.347 231 R HA 0.519 4.859 4.340 -0.000 0.000 0.304 231 R C -0.350 176.003 176.300 0.089 0.000 1.072 231 R CA -0.191 55.957 56.100 0.079 0.000 0.980 231 R CB 0.538 30.871 30.300 0.055 0.000 0.986 231 R HN 0.596 nan 8.270 nan 0.000 0.448 232 V N 0.584 120.563 119.914 0.109 0.000 3.113 232 V HA 0.544 4.664 4.120 -0.000 0.000 0.316 232 V C -2.339 173.855 176.094 0.166 0.000 1.125 232 V CA -2.712 59.650 62.300 0.103 0.000 1.026 232 V CB 2.283 34.144 31.823 0.062 0.000 1.080 232 V HN 0.427 nan 8.190 nan 0.000 0.444 233 P HA 0.150 nan 4.420 nan 0.000 0.251 233 P C -0.178 177.209 177.300 0.146 0.000 1.624 233 P CA 0.668 63.922 63.100 0.257 0.000 0.907 233 P CB -0.913 30.881 31.700 0.157 0.000 1.867 234 T N -3.753 110.754 114.554 -0.077 0.000 2.876 234 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 234 T C -2.205 172.048 174.700 -0.745 0.000 1.014 234 T CA -2.468 59.485 62.100 -0.244 0.000 0.986 234 T CB 2.524 71.305 68.868 -0.146 0.000 1.021 234 T HN -0.179 nan 8.240 nan 0.000 0.458 235 P HA 0.086 nan 4.420 nan 0.000 0.224 235 P C 0.064 177.109 177.300 -0.426 0.000 1.157 235 P CA 0.664 63.350 63.100 -0.690 0.000 0.799 235 P CB 0.150 31.698 31.700 -0.254 0.000 0.809 236 N N -1.783 116.735 118.700 -0.303 0.000 2.710 236 N HA 0.381 5.121 4.740 -0.000 0.000 0.257 236 N C -1.898 173.501 175.510 -0.186 0.000 1.327 236 N CA -0.464 52.459 53.050 -0.211 0.000 0.861 236 N CB 1.406 39.799 38.487 -0.156 0.000 1.532 236 N HN -0.278 nan 8.380 nan 0.000 0.499 237 V N 0.159 119.953 119.914 -0.199 0.000 3.313 237 V HA -0.070 4.050 4.120 -0.000 0.000 0.477 237 V C -0.737 175.161 176.094 -0.326 0.000 0.682 237 V CA 0.143 62.324 62.300 -0.198 0.000 2.019 237 V CB -1.339 30.448 31.823 -0.061 0.000 2.473 237 V HN 0.806 nan 8.190 nan 0.000 0.500 238 S N 1.930 117.283 115.700 -0.579 0.000 2.740 238 S HA 0.945 5.415 4.470 -0.000 0.000 0.300 238 S C -0.624 173.692 174.600 -0.474 0.000 1.147 238 S CA -0.225 57.553 58.200 -0.703 0.000 0.871 238 S CB 2.519 64.924 63.200 -1.325 0.000 1.173 238 S HN 1.866 nan 8.310 nan 0.000 0.510 239 V N 1.273 121.064 119.914 -0.204 0.000 2.851 239 V HA 0.616 4.736 4.120 -0.000 0.000 0.307 239 V C -1.551 174.592 176.094 0.081 0.000 1.129 239 V CA -0.452 61.786 62.300 -0.103 0.000 0.932 239 V CB 1.795 33.225 31.823 -0.656 0.000 1.024 239 V HN 0.674 nan 8.190 nan 0.000 0.426 240 V N 5.121 125.105 119.914 0.117 0.000 2.481 240 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 240 V C -0.489 175.600 176.094 -0.008 0.000 1.042 240 V CA -0.212 62.142 62.300 0.091 0.000 0.928 240 V CB 1.760 33.658 31.823 0.126 0.000 0.986 240 V HN 0.976 nan 8.190 nan 0.000 0.462 241 D N 4.401 124.807 120.400 0.010 0.000 2.454 241 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 241 D C -1.055 175.272 176.300 0.045 0.000 1.129 241 D CA -0.360 53.630 54.000 -0.016 0.000 0.877 241 D CB 1.384 42.153 40.800 -0.050 0.000 1.082 241 D HN 0.338 nan 8.370 nan 0.000 0.537 242 L N 4.333 125.619 121.223 0.105 0.000 2.296 242 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 242 L C -1.389 175.532 176.870 0.085 0.000 1.023 242 L CA -0.628 54.288 54.840 0.127 0.000 0.812 242 L CB 1.738 43.952 42.059 0.258 0.000 1.223 242 L HN 0.210 nan 8.230 nan 0.000 0.421 243 V N 5.573 125.517 119.914 0.051 0.000 2.350 243 V HA 0.862 4.982 4.120 -0.000 0.000 0.285 243 V C 0.061 176.176 176.094 0.036 0.000 1.014 243 V CA -0.152 62.169 62.300 0.035 0.000 0.831 243 V CB 0.881 32.713 31.823 0.015 0.000 1.000 243 V HN 0.975 nan 8.190 nan 0.000 0.433 244 A N 4.140 126.988 122.820 0.046 0.000 2.413 244 A HA 0.869 5.189 4.320 -0.000 0.000 0.307 244 A C -0.622 176.985 177.584 0.038 0.000 1.087 244 A CA -0.695 51.369 52.037 0.044 0.000 0.750 244 A CB 1.574 20.614 19.000 0.067 0.000 1.296 244 A HN 0.592 nan 8.150 nan 0.000 0.423 245 E N 1.024 121.245 120.200 0.035 0.000 2.174 245 E HA 0.439 4.789 4.350 -0.000 0.000 0.282 245 E C -1.096 175.534 176.600 0.051 0.000 0.992 245 E CA -0.418 56.001 56.400 0.031 0.000 0.803 245 E CB 1.446 31.160 29.700 0.023 0.000 1.090 245 E HN 0.400 nan 8.360 nan 0.000 0.396 246 L N 2.062 123.314 121.223 0.049 0.000 2.352 246 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 246 L C 1.695 178.607 176.870 0.070 0.000 1.034 246 L CA 0.094 54.982 54.840 0.081 0.000 0.806 246 L CB 0.982 43.084 42.059 0.070 0.000 1.244 246 L HN 0.622 nan 8.230 nan 0.000 0.447 247 E N 1.022 121.280 120.200 0.096 0.000 2.076 247 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 247 E C 0.454 177.092 176.600 0.064 0.000 0.979 247 E CA 0.636 57.079 56.400 0.072 0.000 0.807 247 E CB 0.375 30.119 29.700 0.074 0.000 0.761 247 E HN 0.492 nan 8.360 nan 0.000 0.454 248 K N 1.017 121.473 120.400 0.094 0.000 2.087 248 K HA 0.100 4.420 4.320 -0.000 0.000 0.255 248 K C -0.714 175.899 176.600 0.021 0.000 0.988 248 K CA -0.444 55.892 56.287 0.081 0.000 0.915 248 K CB 1.372 33.972 32.500 0.166 0.000 1.043 248 K HN -0.087 nan 8.250 nan 0.000 0.457 249 E N 1.902 122.102 120.200 -0.001 0.000 2.283 249 E HA 0.237 4.587 4.350 -0.000 0.000 0.278 249 E C -0.908 175.633 176.600 -0.097 0.000 1.027 249 E CA -0.709 55.666 56.400 -0.042 0.000 0.843 249 E CB 1.085 30.771 29.700 -0.023 0.000 1.062 249 E HN 0.410 nan 8.360 nan 0.000 0.401 250 V N 0.431 120.250 119.914 -0.159 0.000 3.182 250 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 250 V C -0.382 175.613 176.094 -0.165 0.000 1.240 250 V CA -0.548 61.608 62.300 -0.241 0.000 1.063 250 V CB 1.609 33.104 31.823 -0.547 0.000 1.076 250 V HN 0.785 nan 8.190 nan 0.000 0.446 251 T N -2.203 112.258 114.554 -0.155 0.000 2.930 251 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 251 T C 0.772 175.417 174.700 -0.093 0.000 1.052 251 T CA -0.020 62.025 62.100 -0.093 0.000 1.017 251 T CB 1.511 70.347 68.868 -0.053 0.000 1.137 251 T HN 0.759 nan 8.240 nan 0.000 0.511 252 V N 1.193 121.075 119.914 -0.053 0.000 2.332 252 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 252 V C 2.678 178.769 176.094 -0.005 0.000 1.055 252 V CA 2.151 64.433 62.300 -0.030 0.000 1.038 252 V CB -1.059 30.757 31.823 -0.012 0.000 0.651 252 V HN 0.899 nan 8.190 nan 0.000 0.450 253 E N 0.205 120.406 120.200 0.001 0.000 2.085 253 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 253 E C 2.176 178.793 176.600 0.027 0.000 0.994 253 E CA 1.538 57.951 56.400 0.022 0.000 0.801 253 E CB -0.316 29.393 29.700 0.016 0.000 0.743 253 E HN 0.682 nan 8.360 nan 0.000 0.453 254 E N -0.059 120.143 120.200 0.004 0.000 2.077 254 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 254 E C 2.106 178.769 176.600 0.104 0.000 0.989 254 E CA 1.265 57.689 56.400 0.039 0.000 0.800 254 E CB -0.025 29.662 29.700 -0.022 0.000 0.746 254 E HN 0.069 nan 8.360 nan 0.000 0.452 255 V N 1.654 121.567 119.914 -0.000 0.000 2.261 255 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 255 V C 1.807 177.998 176.094 0.161 0.000 1.047 255 V CA 2.129 64.483 62.300 0.090 0.000 1.015 255 V CB -0.697 31.116 31.823 -0.017 0.000 0.642 255 V HN 0.282 nan 8.190 nan 0.000 0.446 256 N N 0.181 118.955 118.700 0.123 0.000 2.120 256 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 256 N C 1.950 177.466 175.510 0.011 0.000 1.024 256 N CA 1.192 54.351 53.050 0.181 0.000 0.852 256 N CB -0.315 38.320 38.487 0.245 0.000 1.003 256 N HN 0.488 nan 8.380 nan 0.000 0.424 257 A N 1.184 124.010 122.820 0.010 0.000 1.908 257 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 257 A C 2.306 179.857 177.584 -0.055 0.000 1.181 257 A CA 1.836 53.841 52.037 -0.053 0.000 0.627 257 A CB -0.886 18.118 19.000 0.007 0.000 0.818 257 A HN 0.367 nan 8.150 nan 0.000 0.445 258 A N -0.534 122.320 122.820 0.056 0.000 1.930 258 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 258 A C 2.161 179.747 177.584 0.005 0.000 1.175 258 A CA 1.375 53.439 52.037 0.045 0.000 0.627 258 A CB -0.518 18.563 19.000 0.134 0.000 0.815 258 A HN 0.471 nan 8.150 nan 0.000 0.443 259 L N -0.775 120.468 121.223 0.033 0.000 2.056 259 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 259 L C 2.613 179.432 176.870 -0.084 0.000 1.078 259 L CA 1.800 56.669 54.840 0.048 0.000 0.749 259 L CB -0.394 41.763 42.059 0.163 0.000 0.901 259 L HN 0.429 nan 8.230 nan 0.000 0.433 260 K N 0.438 120.595 120.400 -0.405 0.000 2.057 260 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 260 K C 2.150 178.605 176.600 -0.241 0.000 1.049 260 K CA 1.302 57.215 56.287 -0.623 0.000 0.931 260 K CB -0.068 31.798 32.500 -1.057 0.000 0.714 260 K HN 0.260 nan 8.250 nan 0.000 0.440 261 A N 0.969 123.688 122.820 -0.168 0.000 1.902 261 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 261 A C 2.284 179.836 177.584 -0.053 0.000 1.181 261 A CA 1.869 53.852 52.037 -0.091 0.000 0.623 261 A CB -0.712 18.246 19.000 -0.070 0.000 0.818 261 A HN 0.476 nan 8.150 nan 0.000 0.443 262 A N -0.333 122.463 122.820 -0.039 0.000 1.969 262 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 262 A C 2.438 180.027 177.584 0.009 0.000 1.169 262 A CA 1.731 53.762 52.037 -0.009 0.000 0.635 262 A CB -0.839 18.168 19.000 0.012 0.000 0.810 262 A HN 1.007 nan 8.150 nan 0.000 0.445 263 A N 0.030 122.859 122.820 0.015 0.000 1.969 263 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 263 A C 1.866 179.466 177.584 0.028 0.000 1.169 263 A CA 1.567 53.632 52.037 0.046 0.000 0.635 263 A CB -0.379 18.676 19.000 0.091 0.000 0.810 263 A HN 0.649 nan 8.150 nan 0.000 0.445 264 E N -0.785 119.417 120.200 0.002 0.000 2.250 264 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 264 E C 1.685 178.284 176.600 -0.001 0.000 0.986 264 E CA 0.352 56.752 56.400 0.000 0.000 0.849 264 E CB 0.007 29.699 29.700 -0.014 0.000 0.797 264 E HN 0.557 nan 8.360 nan 0.000 0.482 265 G N 1.944 110.740 108.800 -0.006 0.000 3.223 265 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.198 265 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.198 265 G C 1.111 176.010 174.900 -0.001 0.000 1.980 265 G CA 0.347 45.444 45.100 -0.006 0.000 0.828 265 G HN 0.217 nan 8.290 nan 0.000 0.680 266 E N 0.185 120.382 120.200 -0.004 0.000 2.114 266 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 266 E C 1.773 178.375 176.600 0.003 0.000 1.008 266 E CA 1.225 57.623 56.400 -0.003 0.000 0.810 266 E CB -0.367 29.328 29.700 -0.008 0.000 0.739 266 E HN 0.330 nan 8.360 nan 0.000 0.456 267 L N 0.977 122.206 121.223 0.010 0.000 2.791 267 L HA 0.221 4.561 4.340 -0.000 0.000 0.239 267 L C 0.674 177.558 176.870 0.024 0.000 1.203 267 L CA -0.499 54.352 54.840 0.018 0.000 1.002 267 L CB 0.112 42.191 42.059 0.033 0.000 1.295 267 L HN 0.030 nan 8.230 nan 0.000 0.504 268 K N 0.745 121.156 120.400 0.019 0.000 2.489 268 K HA 0.185 4.505 4.320 -0.000 0.000 0.278 268 K C 1.284 177.895 176.600 0.018 0.000 1.000 268 K CA 1.098 57.399 56.287 0.022 0.000 1.012 268 K CB 0.443 32.952 32.500 0.016 0.000 0.903 268 K HN 0.244 nan 8.250 nan 0.000 0.485 269 G N 3.625 112.438 108.800 0.021 0.000 2.253 269 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 269 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 269 G C 0.572 175.479 174.900 0.013 0.000 0.998 269 G CA 0.300 45.405 45.100 0.009 0.000 0.621 269 G HN 0.545 nan 8.290 nan 0.000 0.524 270 I N -0.783 119.802 120.570 0.025 0.000 3.194 270 I HA 0.434 4.604 4.170 -0.000 0.000 0.271 270 I C 0.839 176.992 176.117 0.059 0.000 1.150 270 I CA 0.439 61.757 61.300 0.030 0.000 1.440 270 I CB -0.346 37.663 38.000 0.016 0.000 1.276 270 I HN 0.248 nan 8.210 nan 0.000 0.457 271 L N 1.217 122.482 121.223 0.070 0.000 2.341 271 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 271 L C -0.327 176.609 176.870 0.110 0.000 1.005 271 L CA -0.269 54.633 54.840 0.102 0.000 0.818 271 L CB 1.352 43.479 42.059 0.113 0.000 1.259 271 L HN 0.122 nan 8.230 nan 0.000 0.418 272 A N 4.011 126.912 122.820 0.135 0.000 2.346 272 A HA 0.742 5.062 4.320 -0.000 0.000 0.313 272 A C -1.959 175.759 177.584 0.222 0.000 1.140 272 A CA -0.464 51.669 52.037 0.159 0.000 0.826 272 A CB 1.106 20.196 19.000 0.150 0.000 1.332 272 A HN 0.734 nan 8.150 nan 0.000 0.457 273 Y N 0.262 120.606 120.300 0.074 0.000 2.373 273 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 273 Y C -0.272 175.679 175.900 0.085 0.000 0.979 273 Y CA -0.307 57.833 58.100 0.067 0.000 1.080 273 Y CB 2.008 40.495 38.460 0.045 0.000 1.190 273 Y HN 0.728 nan 8.280 nan 0.000 0.446 274 S N 4.286 119.773 115.700 -0.356 0.000 2.557 274 S HA 0.401 4.871 4.470 -0.000 0.000 0.291 274 S C -0.490 173.904 174.600 -0.343 0.000 1.116 274 S CA -0.579 57.496 58.200 -0.208 0.000 0.992 274 S CB 1.131 64.355 63.200 0.040 0.000 1.028 274 S HN 0.868 nan 8.310 nan 0.000 0.484 275 E N 2.078 122.161 120.200 -0.194 0.000 2.501 275 E HA 0.164 4.514 4.350 -0.000 0.000 0.200 275 E C -0.334 176.239 176.600 -0.045 0.000 1.016 275 E CA -0.133 56.192 56.400 -0.125 0.000 0.921 275 E CB 0.475 30.159 29.700 -0.026 0.000 1.034 275 E HN 0.573 nan 8.360 nan 0.000 0.468 276 E N 2.178 122.359 120.200 -0.032 0.000 2.242 276 E HA 0.157 4.507 4.350 -0.000 0.000 0.275 276 E C -2.182 174.428 176.600 0.017 0.000 1.002 276 E CA -2.144 54.247 56.400 -0.015 0.000 0.841 276 E CB 1.268 30.943 29.700 -0.041 0.000 1.109 276 E HN -0.027 nan 8.360 nan 0.000 0.394 277 P HA 0.223 nan 4.420 nan 0.000 0.225 277 P C -0.326 176.994 177.300 0.032 0.000 1.830 277 P CA 0.039 63.164 63.100 0.043 0.000 1.051 277 P CB -0.024 31.692 31.700 0.025 0.000 1.929 278 L N 1.628 122.876 121.223 0.042 0.000 2.448 278 L HA 0.626 4.966 4.340 -0.000 0.000 0.258 278 L C 1.056 177.910 176.870 -0.026 0.000 1.104 278 L CA -1.191 53.617 54.840 -0.053 0.000 0.800 278 L CB 1.172 43.115 42.059 -0.194 0.000 1.241 278 L HN 0.034 nan 8.230 nan 0.000 0.472 279 V N -3.151 116.660 119.914 -0.171 0.000 3.126 279 V HA 0.395 4.514 4.120 -0.000 0.000 0.314 279 V C 0.895 176.718 176.094 -0.451 0.000 1.138 279 V CA -0.021 62.182 62.300 -0.163 0.000 1.034 279 V CB 1.440 33.239 31.823 -0.040 0.000 1.075 279 V HN 0.900 nan 8.190 nan 0.000 0.442 280 S N 0.478 115.969 115.700 -0.348 0.000 2.374 280 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 280 S C 1.795 176.285 174.600 -0.183 0.000 1.037 280 S CA 1.640 59.661 58.200 -0.297 0.000 1.024 280 S CB -0.718 62.518 63.200 0.060 0.000 0.861 280 S HN 0.804 nan 8.310 nan 0.000 0.456 281 R N 1.745 122.159 120.500 -0.144 0.000 2.127 281 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 281 R C 1.622 177.820 176.300 -0.171 0.000 1.134 281 R CA 1.482 57.507 56.100 -0.126 0.000 0.975 281 R CB -1.183 29.056 30.300 -0.102 0.000 0.865 281 R HN 0.594 nan 8.270 nan 0.000 0.447 282 D N -0.582 119.659 120.400 -0.265 0.000 2.263 282 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 282 D C 1.115 177.100 176.300 -0.525 0.000 0.971 282 D CA 1.037 54.799 54.000 -0.397 0.000 0.867 282 D CB -0.076 40.413 40.800 -0.519 0.000 0.929 282 D HN 0.332 nan 8.370 nan 0.000 0.492 283 Y N 0.008 120.125 120.300 -0.305 0.000 2.457 283 Y HA 0.103 4.653 4.550 -0.000 0.000 0.263 283 Y C 0.666 176.503 175.900 -0.104 0.000 1.164 283 Y CA -0.627 57.340 58.100 -0.221 0.000 1.274 283 Y CB -0.073 38.218 38.460 -0.282 0.000 1.097 283 Y HN -0.216 nan 8.280 nan 0.000 0.523 284 N N 0.876 119.577 118.700 0.001 0.000 2.434 284 N HA 0.262 5.002 4.740 -0.000 0.000 0.268 284 N C 0.964 176.525 175.510 0.084 0.000 1.256 284 N CA 1.542 54.622 53.050 0.050 0.000 0.914 284 N CB 0.349 38.830 38.487 -0.010 0.000 1.088 284 N HN 0.498 nan 8.380 nan 0.000 0.478 285 G N 1.426 110.316 108.800 0.150 0.000 2.201 285 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 285 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 285 G C 0.177 175.101 174.900 0.038 0.000 0.994 285 G CA 0.144 45.300 45.100 0.092 0.000 0.644 285 G HN 0.824 nan 8.290 nan 0.000 0.508 286 S N 0.807 116.545 115.700 0.063 0.000 2.549 286 S HA 0.445 4.915 4.470 -0.000 0.000 0.286 286 S C 1.861 176.476 174.600 0.025 0.000 1.314 286 S CA 1.359 59.595 58.200 0.060 0.000 1.062 286 S CB 0.946 64.251 63.200 0.176 0.000 0.865 286 S HN 1.211 nan 8.310 nan 0.000 0.498 287 T N 1.996 116.506 114.554 -0.073 0.000 3.057 287 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 287 T C 0.928 175.567 174.700 -0.101 0.000 1.094 287 T CA 0.438 62.400 62.100 -0.229 0.000 1.088 287 T CB -0.699 67.819 68.868 -0.584 0.000 0.934 287 T HN 0.645 nan 8.240 nan 0.000 0.497 288 V N 0.189 120.099 119.914 -0.006 0.000 3.319 288 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 288 V C 1.264 177.414 176.094 0.094 0.000 1.094 288 V CA -0.149 62.176 62.300 0.042 0.000 1.106 288 V CB 0.780 32.647 31.823 0.074 0.000 1.099 288 V HN 0.237 nan 8.190 nan 0.000 0.476 289 S N 0.190 115.945 115.700 0.092 0.000 2.486 289 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 289 S C 0.799 175.474 174.600 0.126 0.000 1.011 289 S CA 0.843 59.110 58.200 0.112 0.000 0.921 289 S CB 0.066 63.304 63.200 0.064 0.000 0.785 289 S HN 1.049 nan 8.310 nan 0.000 0.517 290 S N 0.629 116.405 115.700 0.128 0.000 2.562 290 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 290 S C -1.480 173.201 174.600 0.134 0.000 1.160 290 S CA -0.491 57.792 58.200 0.138 0.000 0.933 290 S CB 1.612 64.908 63.200 0.159 0.000 1.100 290 S HN 0.043 nan 8.310 nan 0.000 0.468 291 T N 5.454 120.079 114.554 0.118 0.000 2.864 291 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 291 T C -0.213 174.518 174.700 0.051 0.000 1.011 291 T CA -0.524 61.650 62.100 0.122 0.000 0.975 291 T CB 0.381 69.369 68.868 0.199 0.000 0.962 291 T HN 0.562 nan 8.240 nan 0.000 0.448 292 I N 3.150 123.725 120.570 0.007 0.000 2.683 292 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 292 I C 0.974 177.025 176.117 -0.110 0.000 1.175 292 I CA 0.084 61.317 61.300 -0.110 0.000 1.429 292 I CB 0.231 38.210 38.000 -0.034 0.000 1.371 292 I HN 0.706 nan 8.210 nan 0.000 0.569 293 D N 6.596 126.921 120.400 -0.125 0.000 2.524 293 D HA 0.260 4.900 4.640 -0.000 0.000 0.222 293 D C 1.095 177.318 176.300 -0.128 0.000 1.142 293 D CA -0.196 53.784 54.000 -0.033 0.000 0.973 293 D CB 0.965 41.759 40.800 -0.009 0.000 1.025 293 D HN 0.666 nan 8.370 nan 0.000 0.519 294 A N 3.709 126.378 122.820 -0.251 0.000 1.958 294 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 294 A C 2.183 179.718 177.584 -0.083 0.000 1.178 294 A CA 1.042 52.949 52.037 -0.217 0.000 0.642 294 A CB -0.377 18.337 19.000 -0.476 0.000 0.816 294 A HN 0.681 nan 8.150 nan 0.000 0.453 295 L N -0.552 120.632 121.223 -0.064 0.000 2.362 295 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 295 L C 2.179 179.036 176.870 -0.021 0.000 1.134 295 L CA 1.063 55.890 54.840 -0.022 0.000 0.807 295 L CB -0.160 41.898 42.059 -0.001 0.000 0.927 295 L HN 0.295 nan 8.230 nan 0.000 0.447 296 S N -1.638 114.038 115.700 -0.041 0.000 2.524 296 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 296 S C 0.878 175.445 174.600 -0.055 0.000 0.987 296 S CA -0.004 58.164 58.200 -0.052 0.000 0.909 296 S CB 0.030 63.176 63.200 -0.089 0.000 0.781 296 S HN 0.324 nan 8.310 nan 0.000 0.521 297 T N 4.617 119.142 114.554 -0.048 0.000 2.902 297 T HA 0.341 4.691 4.350 -0.000 0.000 0.301 297 T C -0.053 174.632 174.700 -0.025 0.000 1.012 297 T CA 0.448 62.527 62.100 -0.036 0.000 1.151 297 T CB -0.007 68.855 68.868 -0.011 0.000 0.946 297 T HN 0.416 nan 8.240 nan 0.000 0.542 298 M N 1.085 120.669 119.600 -0.028 0.000 2.569 298 M HA 0.856 5.336 4.480 -0.000 0.000 0.279 298 M C -1.785 174.498 176.300 -0.029 0.000 1.253 298 M CA -1.177 54.108 55.300 -0.025 0.000 0.867 298 M CB 2.032 34.618 32.600 -0.022 0.000 1.727 298 M HN 0.213 nan 8.290 nan 0.000 0.467 299 V N 1.801 121.697 119.914 -0.031 0.000 2.971 299 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 299 V C -0.966 175.110 176.094 -0.029 0.000 1.130 299 V CA -0.597 61.681 62.300 -0.037 0.000 0.964 299 V CB 2.485 34.274 31.823 -0.056 0.000 1.029 299 V HN 0.853 nan 8.190 nan 0.000 0.427 300 I N 2.075 122.629 120.570 -0.026 0.000 2.466 300 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 300 I C -0.190 175.914 176.117 -0.021 0.000 1.026 300 I CA -0.402 60.886 61.300 -0.020 0.000 1.078 300 I CB 1.936 39.927 38.000 -0.014 0.000 1.249 300 I HN 0.680 nan 8.210 nan 0.000 0.429 301 D N 4.318 124.706 120.400 -0.019 0.000 3.077 301 D HA -0.204 4.436 4.640 -0.000 0.000 0.217 301 D C 1.252 177.537 176.300 -0.025 0.000 1.162 301 D CA 1.787 55.776 54.000 -0.018 0.000 0.943 301 D CB -1.090 39.702 40.800 -0.013 0.000 1.122 301 D HN 1.152 nan 8.370 nan 0.000 0.413 302 G N -0.642 108.137 108.800 -0.036 0.000 2.175 302 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.265 302 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.265 302 G C 1.178 176.043 174.900 -0.057 0.000 0.979 302 G CA 1.212 46.280 45.100 -0.053 0.000 0.663 302 G HN 0.418 nan 8.290 nan 0.000 0.533 303 K N -1.232 119.144 120.400 -0.039 0.000 2.424 303 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 303 K C 1.132 177.719 176.600 -0.021 0.000 1.190 303 K CA 0.251 56.521 56.287 -0.028 0.000 0.935 303 K CB 0.314 32.807 32.500 -0.012 0.000 1.087 303 K HN 0.529 nan 8.250 nan 0.000 0.524 304 M N 1.946 121.535 119.600 -0.019 0.000 2.129 304 M HA 0.269 4.749 4.480 -0.000 0.000 0.348 304 M C -1.158 175.132 176.300 -0.017 0.000 1.116 304 M CA -0.421 54.873 55.300 -0.010 0.000 1.022 304 M CB 1.443 34.040 32.600 -0.006 0.000 1.599 304 M HN -0.205 nan 8.290 nan 0.000 0.449 305 V N 5.345 125.255 119.914 -0.006 0.000 2.864 305 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 305 V C -1.434 174.667 176.094 0.012 0.000 1.073 305 V CA -0.683 61.612 62.300 -0.008 0.000 0.956 305 V CB 2.372 34.185 31.823 -0.016 0.000 1.023 305 V HN 0.939 nan 8.190 nan 0.000 0.435 306 K N 4.190 124.589 120.400 -0.000 0.000 2.376 306 K HA 0.759 5.079 4.320 -0.000 0.000 0.257 306 K C -2.058 174.529 176.600 -0.022 0.000 0.939 306 K CA -0.530 55.756 56.287 -0.002 0.000 0.809 306 K CB 1.990 34.479 32.500 -0.020 0.000 1.121 306 K HN 0.543 nan 8.250 nan 0.000 0.425 307 V N 4.521 124.422 119.914 -0.022 0.000 2.531 307 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 307 V C -0.733 175.227 176.094 -0.223 0.000 1.034 307 V CA -0.918 61.300 62.300 -0.137 0.000 0.865 307 V CB 1.848 33.573 31.823 -0.164 0.000 0.995 307 V HN 0.541 nan 8.190 nan 0.000 0.424 308 V N 3.547 123.287 119.914 -0.290 0.000 2.459 308 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 308 V C 0.034 175.857 176.094 -0.452 0.000 1.029 308 V CA -0.209 61.888 62.300 -0.339 0.000 0.874 308 V CB 1.813 33.438 31.823 -0.330 0.000 0.985 308 V HN 0.854 nan 8.190 nan 0.000 0.438 309 S N 3.857 119.297 115.700 -0.434 0.000 2.571 309 S HA 0.640 5.110 4.470 -0.000 0.000 0.284 309 S C -1.339 173.124 174.600 -0.229 0.000 1.128 309 S CA -0.610 57.384 58.200 -0.344 0.000 0.970 309 S CB 0.806 63.825 63.200 -0.302 0.000 1.039 309 S HN 0.548 nan 8.310 nan 0.000 0.485 310 W N 3.921 125.102 121.300 -0.200 0.000 2.303 310 W HA 0.601 5.261 4.660 -0.000 0.000 0.334 310 W C -0.431 176.089 176.519 0.002 0.000 1.197 310 W CA -0.256 56.925 57.345 -0.274 0.000 1.262 310 W CB 0.698 29.541 29.460 -1.028 0.000 1.153 310 W HN 0.666 nan 8.180 nan 0.000 0.596 311 Y N -0.496 119.855 120.300 0.085 0.000 2.424 311 Y HA 0.239 4.789 4.550 -0.000 0.000 0.323 311 Y C -1.253 174.693 175.900 0.076 0.000 1.174 311 Y CA -2.213 55.931 58.100 0.074 0.000 1.060 311 Y CB 0.562 39.063 38.460 0.069 0.000 1.314 311 Y HN 0.353 nan 8.280 nan 0.000 0.439 312 D N 4.151 124.640 120.400 0.149 0.000 2.393 312 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 312 D C 0.604 176.971 176.300 0.110 0.000 1.192 312 D CA 0.006 54.051 54.000 0.074 0.000 0.882 312 D CB 0.546 41.431 40.800 0.141 0.000 1.038 312 D HN 0.829 nan 8.370 nan 0.000 0.499 313 N N 3.250 121.930 118.700 -0.033 0.000 2.430 313 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 313 N C 0.739 176.340 175.510 0.152 0.000 1.032 313 N CA 0.911 54.012 53.050 0.085 0.000 0.893 313 N CB 0.183 38.613 38.487 -0.095 0.000 0.957 313 N HN 0.576 nan 8.380 nan 0.000 0.442 314 E N 0.254 120.541 120.200 0.144 0.000 2.094 314 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 314 E C 1.603 178.300 176.600 0.162 0.000 0.950 314 E CA 0.983 57.486 56.400 0.172 0.000 0.842 314 E CB -0.010 29.828 29.700 0.230 0.000 0.816 314 E HN 0.279 nan 8.360 nan 0.000 0.465 315 T N 0.605 115.230 114.554 0.119 0.000 2.770 315 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 315 T C 1.910 176.752 174.700 0.238 0.000 1.039 315 T CA 1.188 63.352 62.100 0.107 0.000 1.142 315 T CB -0.590 68.297 68.868 0.033 0.000 0.868 315 T HN 0.305 nan 8.240 nan 0.000 0.435 316 G N 0.134 109.060 108.800 0.210 0.000 2.433 316 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 316 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 316 G C 1.402 176.435 174.900 0.222 0.000 1.186 316 G CA 0.795 46.017 45.100 0.203 0.000 0.779 316 G HN 0.515 nan 8.290 nan 0.000 0.543 317 Y N 1.935 122.319 120.300 0.140 0.000 2.165 317 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 317 Y C 3.145 179.094 175.900 0.082 0.000 1.155 317 Y CA 1.859 60.025 58.100 0.109 0.000 1.164 317 Y CB -0.133 38.397 38.460 0.117 0.000 0.978 317 Y HN 0.229 nan 8.280 nan 0.000 0.513 318 S N -0.758 115.041 115.700 0.166 0.000 2.382 318 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 318 S C 1.782 176.323 174.600 -0.097 0.000 1.027 318 S CA 1.231 59.448 58.200 0.028 0.000 0.991 318 S CB -0.493 62.722 63.200 0.025 0.000 0.823 318 S HN 0.609 nan 8.310 nan 0.000 0.469 319 H N 1.112 120.154 119.070 -0.048 0.000 2.353 319 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 319 H C 2.358 177.624 175.328 -0.103 0.000 1.090 319 H CA 1.132 57.145 56.048 -0.060 0.000 1.327 319 H CB 0.023 29.766 29.762 -0.032 0.000 1.383 319 H HN 0.165 nan 8.280 nan 0.000 0.508 320 R N 0.558 121.035 120.500 -0.038 0.000 2.091 320 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 320 R C 2.526 178.697 176.300 -0.215 0.000 1.136 320 R CA 0.639 56.651 56.100 -0.147 0.000 0.959 320 R CB -1.099 29.057 30.300 -0.240 0.000 0.856 320 R HN 0.178 nan 8.270 nan 0.000 0.437 321 V N 0.792 120.524 119.914 -0.304 0.000 2.332 321 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 321 V C 2.533 178.538 176.094 -0.147 0.000 1.055 321 V CA 1.655 63.808 62.300 -0.245 0.000 1.038 321 V CB -0.440 31.261 31.823 -0.203 0.000 0.651 321 V HN 0.043 nan 8.190 nan 0.000 0.450 322 V N -0.103 119.734 119.914 -0.129 0.000 2.379 322 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 322 V C 2.242 178.294 176.094 -0.069 0.000 1.044 322 V CA 1.890 64.128 62.300 -0.103 0.000 1.036 322 V CB -0.675 31.072 31.823 -0.126 0.000 0.664 322 V HN 0.533 nan 8.190 nan 0.000 0.453 323 D N 0.226 120.594 120.400 -0.054 0.000 2.123 323 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 323 D C 1.967 178.255 176.300 -0.020 0.000 0.992 323 D CA 1.202 55.188 54.000 -0.023 0.000 0.833 323 D CB -0.291 40.494 40.800 -0.026 0.000 0.954 323 D HN 0.356 nan 8.370 nan 0.000 0.455 324 L N 0.729 121.907 121.223 -0.075 0.000 2.093 324 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 324 L C 2.069 178.904 176.870 -0.057 0.000 1.085 324 L CA 1.512 56.302 54.840 -0.084 0.000 0.755 324 L CB -0.673 41.298 42.059 -0.146 0.000 0.904 324 L HN -0.035 nan 8.230 nan 0.000 0.435 325 A N -0.418 122.358 122.820 -0.073 0.000 1.877 325 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 325 A C 2.456 180.010 177.584 -0.051 0.000 1.186 325 A CA 1.770 53.761 52.037 -0.077 0.000 0.620 325 A CB -1.161 17.788 19.000 -0.085 0.000 0.822 325 A HN 0.551 nan 8.150 nan 0.000 0.443 326 A N -1.546 121.259 122.820 -0.025 0.000 1.873 326 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 326 A C 2.135 179.723 177.584 0.007 0.000 1.186 326 A CA 1.646 53.675 52.037 -0.012 0.000 0.616 326 A CB -0.879 18.122 19.000 0.001 0.000 0.823 326 A HN 0.681 nan 8.150 nan 0.000 0.442 327 Y N 0.581 120.832 120.300 -0.082 0.000 2.030 327 Y HA -0.264 4.286 4.550 -0.000 0.000 0.274 327 Y C 2.134 177.981 175.900 -0.088 0.000 1.153 327 Y CA 2.056 60.112 58.100 -0.074 0.000 1.115 327 Y CB -0.412 37.992 38.460 -0.094 0.000 0.969 327 Y HN 0.270 nan 8.280 nan 0.000 0.488 328 I N 0.072 120.608 120.570 -0.056 0.000 2.145 328 I HA -0.445 3.725 4.170 -0.000 0.000 0.244 328 I C 2.655 178.726 176.117 -0.076 0.000 1.075 328 I CA 1.527 62.697 61.300 -0.217 0.000 1.332 328 I CB -0.890 36.921 38.000 -0.315 0.000 1.033 328 I HN 0.410 nan 8.210 nan 0.000 0.410 329 A N 0.627 123.405 122.820 -0.070 0.000 1.940 329 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 329 A C 2.421 179.970 177.584 -0.057 0.000 1.176 329 A CA 2.280 54.289 52.037 -0.045 0.000 0.631 329 A CB -0.898 18.074 19.000 -0.046 0.000 0.814 329 A HN 0.571 nan 8.150 nan 0.000 0.446 330 S N -0.971 114.664 115.700 -0.107 0.000 2.507 330 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 330 S C 1.282 175.805 174.600 -0.129 0.000 0.988 330 S CA 1.168 59.292 58.200 -0.127 0.000 0.944 330 S CB -0.117 62.976 63.200 -0.177 0.000 0.762 330 S HN 0.413 nan 8.310 nan 0.000 0.526 331 K N 1.469 121.809 120.400 -0.101 0.000 2.374 331 K HA 0.336 4.656 4.320 -0.000 0.000 0.196 331 K C 0.933 177.536 176.600 0.005 0.000 1.023 331 K CA 0.487 56.751 56.287 -0.038 0.000 1.103 331 K CB -0.205 32.345 32.500 0.083 0.000 0.848 331 K HN 0.571 nan 8.250 nan 0.000 0.528 332 G N 1.849 110.651 108.800 0.003 0.000 3.153 332 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 332 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 332 G C -0.697 174.227 174.900 0.040 0.000 0.995 332 G CA -0.791 44.315 45.100 0.011 0.000 0.783 332 G HN -0.018 nan 8.290 nan 0.000 0.551 333 L N 0.000 121.242 121.223 0.031 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.867 54.840 0.045 0.000 0.813 333 L CB 0.000 42.077 42.059 0.029 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502