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 2vyv_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.678 174.700 -0.036 0.000 1.109 0 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 0 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 1 I N 5.459 126.002 120.570 -0.046 0.000 2.587 1 I HA 0.228 4.447 4.170 0.083 0.000 0.284 1 I C 0.750 176.834 176.117 -0.056 0.000 1.134 1 I CA -0.217 61.050 61.300 -0.055 0.000 1.410 1 I CB 0.445 38.403 38.000 -0.069 0.000 1.392 1 I HN 0.281 nan 8.210 nan 0.000 0.545 2 K N 6.614 126.982 120.400 -0.052 0.000 2.205 2 K HA 0.528 4.898 4.320 0.083 0.000 0.279 2 K C -0.406 176.147 176.600 -0.078 0.000 1.027 2 K CA -0.497 55.761 56.287 -0.048 0.000 0.932 2 K CB 2.088 34.572 32.500 -0.027 0.000 1.032 2 K HN 0.462 nan 8.250 nan 0.000 0.466 3 V N -0.683 119.184 119.914 -0.079 0.000 2.876 3 V HA 0.862 5.032 4.120 0.083 0.000 0.312 3 V C -0.534 175.489 176.094 -0.119 0.000 1.085 3 V CA -0.573 61.650 62.300 -0.129 0.000 0.945 3 V CB 2.159 33.913 31.823 -0.116 0.000 1.017 3 V HN 0.775 nan 8.190 nan 0.000 0.428 4 G N 5.037 113.665 108.800 -0.286 0.000 2.478 4 G HA2 0.673 4.682 3.960 0.083 0.000 0.317 4 G HA3 0.673 4.682 3.960 0.083 0.000 0.317 4 G C -1.001 173.747 174.900 -0.253 0.000 1.259 4 G CA -0.731 44.188 45.100 -0.302 0.000 0.933 4 G HN 0.862 nan 8.290 nan 0.000 0.478 5 I N 2.139 122.743 120.570 0.057 0.000 2.315 5 I HA 0.161 4.380 4.170 0.083 0.000 0.291 5 I C -0.168 176.103 176.117 0.256 0.000 1.006 5 I CA -0.772 60.609 61.300 0.134 0.000 1.265 5 I CB 1.539 39.697 38.000 0.262 0.000 1.387 5 I HN 0.308 nan 8.210 nan 0.000 0.475 6 N N 5.040 123.881 118.700 0.235 0.000 2.422 6 N HA 0.556 5.345 4.740 0.083 0.000 0.266 6 N C -0.248 175.444 175.510 0.302 0.000 1.007 6 N CA 0.268 53.538 53.050 0.368 0.000 0.941 6 N CB 1.291 40.086 38.487 0.513 0.000 1.115 6 N HN 0.828 nan 8.380 nan 0.000 0.492 7 G N 2.870 111.844 108.800 0.289 0.000 3.439 7 G HA2 -0.209 3.800 3.960 0.083 0.000 0.684 7 G HA3 -0.209 3.800 3.960 0.083 0.000 0.684 7 G C -0.679 174.395 174.900 0.290 0.000 1.005 7 G CA -0.634 44.611 45.100 0.241 0.000 0.837 7 G HN 0.520 nan 8.290 nan 0.000 0.470 8 F N 4.066 124.049 119.950 0.056 0.000 2.983 8 F HA 0.526 5.103 4.527 0.083 0.000 0.307 8 F C 1.270 177.067 175.800 -0.005 0.000 1.218 8 F CA -0.187 57.822 58.000 0.014 0.000 1.323 8 F CB 0.010 38.990 39.000 -0.035 0.000 0.989 8 F HN 0.697 nan 8.300 nan 0.000 0.509 9 G N 0.654 109.454 108.800 0.000 0.000 2.546 9 G HA2 0.097 4.107 3.960 0.083 0.000 0.239 9 G HA3 0.097 4.107 3.960 0.083 0.000 0.239 9 G C 1.164 175.989 174.900 -0.125 0.000 1.476 9 G CA -0.284 44.779 45.100 -0.061 0.000 1.064 9 G HN 0.097 nan 8.290 nan 0.000 0.561 10 R N -0.779 119.687 120.500 -0.056 0.000 2.080 10 R HA -0.068 4.322 4.340 0.083 0.000 0.236 10 R C 2.484 178.776 176.300 -0.013 0.000 1.137 10 R CA 0.855 56.935 56.100 -0.035 0.000 0.943 10 R CB -1.015 29.294 30.300 0.014 0.000 0.846 10 R HN 0.404 nan 8.270 nan 0.000 0.431 11 I N -0.005 120.582 120.570 0.030 0.000 2.202 11 I HA -0.103 4.117 4.170 0.083 0.000 0.242 11 I C 2.455 178.615 176.117 0.072 0.000 1.091 11 I CA 1.550 62.902 61.300 0.087 0.000 1.368 11 I CB -1.908 36.176 38.000 0.140 0.000 1.058 11 I HN 0.213 nan 8.210 nan 0.000 0.410 12 G N 1.051 109.884 108.800 0.055 0.000 2.469 12 G HA2 -0.262 3.748 3.960 0.083 0.000 0.219 12 G HA3 -0.262 3.748 3.960 0.083 0.000 0.219 12 G C 1.885 176.788 174.900 0.005 0.000 1.150 12 G CA 0.496 45.661 45.100 0.108 0.000 0.763 12 G HN 0.329 nan 8.290 nan 0.000 0.561 13 R N -0.500 119.795 120.500 -0.341 0.000 2.090 13 R HA 0.054 4.444 4.340 0.083 0.000 0.228 13 R C 2.347 178.603 176.300 -0.073 0.000 1.110 13 R CA 0.744 56.530 56.100 -0.523 0.000 0.973 13 R CB -0.203 29.670 30.300 -0.710 0.000 0.869 13 R HN 0.310 nan 8.270 nan 0.000 0.440 14 I N 0.072 120.633 120.570 -0.015 0.000 2.703 14 I HA -0.104 4.115 4.170 0.083 0.000 0.259 14 I C 2.356 178.514 176.117 0.069 0.000 1.151 14 I CA 0.655 61.969 61.300 0.024 0.000 1.470 14 I CB -0.880 37.112 38.000 -0.013 0.000 1.112 14 I HN -0.131 nan 8.210 nan 0.000 0.437 15 V N 1.158 121.130 119.914 0.096 0.000 2.287 15 V HA -0.330 3.840 4.120 0.083 0.000 0.248 15 V C 2.445 178.617 176.094 0.130 0.000 1.053 15 V CA 2.075 64.436 62.300 0.102 0.000 1.027 15 V CB -0.762 31.129 31.823 0.113 0.000 0.646 15 V HN 0.299 nan 8.190 nan 0.000 0.447 16 F N 1.093 121.090 119.950 0.078 0.000 2.095 16 F HA -0.244 4.332 4.527 0.082 0.000 0.298 16 F C 2.581 178.450 175.800 0.115 0.000 1.104 16 F CA 2.051 60.125 58.000 0.122 0.000 1.232 16 F CB -0.269 38.871 39.000 0.234 0.000 0.987 16 F HN -0.027 nan 8.300 nan 0.000 0.475 17 R N -0.146 120.560 120.500 0.342 0.000 2.120 17 R HA -0.088 4.301 4.340 0.083 0.000 0.234 17 R C 2.386 178.743 176.300 0.095 0.000 1.123 17 R CA 1.119 57.396 56.100 0.295 0.000 0.975 17 R CB -0.675 29.801 30.300 0.294 0.000 0.866 17 R HN 0.397 nan 8.270 nan 0.000 0.446 18 A N 0.653 123.496 122.820 0.038 0.000 2.014 18 A HA 0.014 4.383 4.320 0.083 0.000 0.218 18 A C 2.221 179.781 177.584 -0.039 0.000 1.163 18 A CA 1.334 53.368 52.037 -0.005 0.000 0.652 18 A CB -0.370 18.628 19.000 -0.003 0.000 0.808 18 A HN 0.368 nan 8.150 nan 0.000 0.449 19 A N -1.041 121.730 122.820 -0.082 0.000 2.014 19 A HA -0.085 4.284 4.320 0.083 0.000 0.218 19 A C 1.986 179.488 177.584 -0.137 0.000 1.163 19 A CA 1.317 53.280 52.037 -0.123 0.000 0.652 19 A CB -0.328 18.566 19.000 -0.178 0.000 0.808 19 A HN 0.434 nan 8.150 nan 0.000 0.449 20 Q N 0.563 120.279 119.800 -0.140 0.000 2.181 20 Q HA -0.139 4.250 4.340 0.083 0.000 0.205 20 Q C 1.341 177.310 176.000 -0.052 0.000 0.980 20 Q CA 1.527 57.279 55.803 -0.084 0.000 0.862 20 Q CB -0.346 28.401 28.738 0.016 0.000 0.905 20 Q HN 0.711 nan 8.270 nan 0.000 0.429 21 K N 0.490 120.863 120.400 -0.045 0.000 2.444 21 K HA 0.110 4.480 4.320 0.083 0.000 0.193 21 K C 0.323 176.901 176.600 -0.036 0.000 1.024 21 K CA 0.037 56.301 56.287 -0.038 0.000 1.077 21 K CB 0.441 32.921 32.500 -0.033 0.000 0.833 21 K HN 0.062 nan 8.250 nan 0.000 0.517 22 R N 0.543 121.016 120.500 -0.044 0.000 2.474 22 R HA 0.111 4.501 4.340 0.083 0.000 0.295 22 R C 1.191 177.467 176.300 -0.040 0.000 0.980 22 R CA -0.177 55.900 56.100 -0.039 0.000 0.934 22 R CB 1.434 31.708 30.300 -0.043 0.000 1.101 22 R HN 0.025 nan 8.270 nan 0.000 0.469 23 S N 0.430 116.111 115.700 -0.032 0.000 2.421 23 S HA -0.123 4.396 4.470 0.083 0.000 0.224 23 S C 1.269 175.849 174.600 -0.033 0.000 1.035 23 S CA 0.851 59.033 58.200 -0.030 0.000 0.953 23 S CB -0.031 63.155 63.200 -0.023 0.000 0.810 23 S HN 0.763 nan 8.310 nan 0.000 0.497 24 D N 1.170 121.550 120.400 -0.033 0.000 2.371 24 D HA 0.046 4.736 4.640 0.083 0.000 0.221 24 D C 0.464 176.738 176.300 -0.044 0.000 0.986 24 D CA 0.336 54.315 54.000 -0.036 0.000 0.899 24 D CB -0.172 40.608 40.800 -0.033 0.000 0.902 24 D HN 0.368 nan 8.370 nan 0.000 0.530 25 I N 0.815 121.355 120.570 -0.050 0.000 2.533 25 I HA 0.294 4.514 4.170 0.083 0.000 0.290 25 I C -0.423 175.654 176.117 -0.066 0.000 1.056 25 I CA -0.612 60.653 61.300 -0.060 0.000 1.057 25 I CB 2.148 40.108 38.000 -0.066 0.000 1.240 25 I HN -0.149 nan 8.210 nan 0.000 0.423 26 E N 5.626 125.789 120.200 -0.061 0.000 2.187 26 E HA 0.437 4.836 4.350 0.083 0.000 0.268 26 E C -0.844 175.720 176.600 -0.059 0.000 0.896 26 E CA -0.901 55.462 56.400 -0.061 0.000 0.766 26 E CB 2.784 32.462 29.700 -0.036 0.000 1.142 26 E HN 0.271 nan 8.360 nan 0.000 0.408 27 I N 4.164 124.688 120.570 -0.077 0.000 2.294 27 I HA -0.022 4.198 4.170 0.083 0.000 0.295 27 I C 1.270 177.420 176.117 0.055 0.000 1.098 27 I CA 0.109 61.403 61.300 -0.010 0.000 1.277 27 I CB 0.344 38.339 38.000 -0.009 0.000 1.434 27 I HN 0.454 nan 8.210 nan 0.000 0.498 28 V N 3.440 123.386 119.914 0.053 0.000 3.506 28 V HA 0.638 4.807 4.120 0.083 0.000 0.263 28 V C 0.696 176.848 176.094 0.098 0.000 1.203 28 V CA 0.508 62.846 62.300 0.062 0.000 1.133 28 V CB -0.081 31.768 31.823 0.044 0.000 0.802 28 V HN 0.697 nan 8.190 nan 0.000 0.459 29 A N -0.231 122.680 122.820 0.152 0.000 2.599 29 A HA 0.821 5.191 4.320 0.083 0.000 0.294 29 A C -1.342 176.378 177.584 0.228 0.000 1.055 29 A CA -0.533 51.623 52.037 0.198 0.000 0.683 29 A CB 1.389 20.584 19.000 0.326 0.000 1.278 29 A HN 0.274 nan 8.150 nan 0.000 0.412 30 I N 1.067 121.714 120.570 0.128 0.000 2.647 30 I HA 0.439 4.658 4.170 0.083 0.000 0.295 30 I C -0.630 175.522 176.117 0.059 0.000 1.078 30 I CA -0.637 60.695 61.300 0.054 0.000 1.048 30 I CB 2.628 40.448 38.000 -0.300 0.000 1.239 30 I HN 0.716 nan 8.210 nan 0.000 0.421 31 N N 3.949 122.736 118.700 0.145 0.000 2.399 31 N HA 0.369 5.158 4.740 0.083 0.000 0.284 31 N C -1.363 174.230 175.510 0.138 0.000 1.025 31 N CA -0.333 52.779 53.050 0.104 0.000 0.885 31 N CB 1.832 40.391 38.487 0.120 0.000 1.339 31 N HN 0.664 nan 8.380 nan 0.000 0.487 32 D N 2.392 122.847 120.400 0.092 0.000 3.124 32 D HA 0.417 5.106 4.640 0.083 0.000 0.238 32 D C -0.809 175.557 176.300 0.110 0.000 1.319 32 D CA -0.204 53.874 54.000 0.131 0.000 1.057 32 D CB 0.849 41.737 40.800 0.147 0.000 1.244 32 D HN 0.428 nan 8.370 nan 0.000 0.634 33 L N 1.637 122.928 121.223 0.113 0.000 2.861 33 L HA 0.423 4.813 4.340 0.083 0.000 0.290 33 L C -1.017 175.926 176.870 0.122 0.000 1.346 33 L CA -0.061 54.840 54.840 0.103 0.000 0.779 33 L CB 0.687 42.808 42.059 0.103 0.000 1.143 33 L HN 0.123 nan 8.230 nan 0.000 0.548 34 L N -1.446 119.849 121.223 0.121 0.000 2.445 34 L HA 0.519 4.908 4.340 0.083 0.000 0.262 34 L C -0.774 176.175 176.870 0.132 0.000 0.974 34 L CA -1.059 53.892 54.840 0.185 0.000 0.822 34 L CB 2.260 44.443 42.059 0.206 0.000 1.339 34 L HN -0.032 nan 8.230 nan 0.000 0.409 35 D N 0.938 121.430 120.400 0.154 0.000 2.419 35 D HA 0.117 4.807 4.640 0.083 0.000 0.236 35 D C 0.886 177.241 176.300 0.091 0.000 1.165 35 D CA 0.344 54.401 54.000 0.095 0.000 0.882 35 D CB 1.400 42.249 40.800 0.083 0.000 1.201 35 D HN 0.686 nan 8.370 nan 0.000 0.443 36 A N 2.270 125.108 122.820 0.030 0.000 1.972 36 A HA -0.211 4.158 4.320 0.083 0.000 0.219 36 A C 1.615 179.222 177.584 0.038 0.000 1.169 36 A CA 1.749 53.786 52.037 0.001 0.000 0.635 36 A CB -0.324 18.658 19.000 -0.029 0.000 0.810 36 A HN 0.673 nan 8.150 nan 0.000 0.446 37 D N -1.782 118.664 120.400 0.077 0.000 2.149 37 D HA -0.200 4.489 4.640 0.083 0.000 0.201 37 D C 1.743 178.172 176.300 0.216 0.000 0.972 37 D CA 1.262 55.330 54.000 0.112 0.000 0.835 37 D CB -0.767 40.085 40.800 0.087 0.000 0.966 37 D HN 0.442 nan 8.370 nan 0.000 0.476 38 Y N 1.367 121.713 120.300 0.076 0.000 2.242 38 Y HA -0.013 4.586 4.550 0.082 0.000 0.291 38 Y C 2.360 178.375 175.900 0.191 0.000 1.137 38 Y CA 1.004 59.185 58.100 0.134 0.000 1.181 38 Y CB -0.343 38.172 38.460 0.092 0.000 0.989 38 Y HN -0.154 nan 8.280 nan 0.000 0.527 39 M N -0.646 118.996 119.600 0.070 0.000 2.159 39 M HA -0.181 4.348 4.480 0.083 0.000 0.263 39 M C 2.408 178.724 176.300 0.026 0.000 1.063 39 M CA 1.581 56.878 55.300 -0.005 0.000 1.110 39 M CB -1.168 31.353 32.600 -0.131 0.000 1.374 39 M HN 0.379 nan 8.290 nan 0.000 0.411 40 A N -0.216 122.622 122.820 0.030 0.000 1.877 40 A HA -0.227 4.142 4.320 0.083 0.000 0.216 40 A C 2.070 179.696 177.584 0.069 0.000 1.186 40 A CA 1.529 53.572 52.037 0.011 0.000 0.620 40 A CB -1.245 17.779 19.000 0.039 0.000 0.822 40 A HN 0.542 nan 8.150 nan 0.000 0.443 41 Y N 0.417 120.767 120.300 0.084 0.000 2.151 41 Y HA -0.259 4.341 4.550 0.082 0.000 0.284 41 Y C 2.250 178.236 175.900 0.144 0.000 1.166 41 Y CA 2.290 60.501 58.100 0.185 0.000 1.163 41 Y CB -0.365 38.259 38.460 0.272 0.000 0.974 41 Y HN 0.298 nan 8.280 nan 0.000 0.511 42 M N -1.160 118.370 119.600 -0.115 0.000 2.254 42 M HA -0.110 4.420 4.480 0.083 0.000 0.265 42 M C 2.057 178.220 176.300 -0.227 0.000 1.066 42 M CA 1.278 56.427 55.300 -0.251 0.000 1.123 42 M CB -0.312 32.149 32.600 -0.232 0.000 1.388 42 M HN 0.412 nan 8.290 nan 0.000 0.425 43 L N 0.764 121.889 121.223 -0.163 0.000 2.023 43 L HA -0.121 4.268 4.340 0.083 0.000 0.205 43 L C 2.183 178.915 176.870 -0.231 0.000 1.073 43 L CA 1.941 56.639 54.840 -0.237 0.000 0.745 43 L CB -0.464 41.408 42.059 -0.311 0.000 0.900 43 L HN 0.096 nan 8.230 nan 0.000 0.435 44 K N -1.344 118.904 120.400 -0.253 0.000 2.074 44 K HA -0.166 4.203 4.320 0.083 0.000 0.209 44 K C -0.331 175.978 176.600 -0.484 0.000 1.048 44 K CA 1.479 57.548 56.287 -0.363 0.000 0.926 44 K CB -0.270 31.901 32.500 -0.549 0.000 0.713 44 K HN 0.197 nan 8.250 nan 0.000 0.444 45 Y N -0.199 120.013 120.300 -0.146 0.000 2.376 45 Y HA 0.328 4.927 4.550 0.082 0.000 0.340 45 Y C -0.648 175.159 175.900 -0.155 0.000 0.965 45 Y CA -1.364 56.646 58.100 -0.149 0.000 1.078 45 Y CB 1.755 40.061 38.460 -0.256 0.000 1.193 45 Y HN -0.098 nan 8.280 nan 0.000 0.452 46 D N 1.008 121.459 120.400 0.085 0.000 2.763 46 D HA 0.188 4.877 4.640 0.083 0.000 0.235 46 D C -0.157 176.159 176.300 0.025 0.000 1.334 46 D CA -0.078 53.945 54.000 0.038 0.000 0.950 46 D CB 2.016 42.863 40.800 0.078 0.000 1.433 46 D HN 0.564 nan 8.370 nan 0.000 0.580 47 S N 1.422 117.117 115.700 -0.009 0.000 2.399 47 S HA -0.091 4.429 4.470 0.083 0.000 0.231 47 S C 1.693 176.244 174.600 -0.083 0.000 1.022 47 S CA 1.168 59.352 58.200 -0.026 0.000 0.983 47 S CB 0.256 63.442 63.200 -0.023 0.000 0.803 47 S HN 0.557 nan 8.310 nan 0.000 0.480 48 T N 0.208 114.661 114.554 -0.169 0.000 3.010 48 T HA 0.077 4.476 4.350 0.083 0.000 0.252 48 T C 1.039 175.460 174.700 -0.465 0.000 1.047 48 T CA 0.636 62.506 62.100 -0.385 0.000 1.140 48 T CB -0.079 68.445 68.868 -0.573 0.000 0.885 48 T HN 0.431 nan 8.240 nan 0.000 0.464 49 H N 0.242 119.322 119.070 0.017 0.000 2.672 49 H HA 0.469 5.075 4.556 0.082 0.000 0.277 49 H C 1.384 176.727 175.328 0.025 0.000 1.074 49 H CA 0.402 56.463 56.048 0.021 0.000 1.173 49 H CB 0.273 30.053 29.762 0.030 0.000 1.558 49 H HN 0.494 nan 8.280 nan 0.000 0.539 50 G N 1.768 110.624 108.800 0.093 0.000 2.725 50 G HA2 -0.229 3.780 3.960 0.083 0.000 0.220 50 G HA3 -0.229 3.780 3.960 0.083 0.000 0.220 50 G C -0.354 174.601 174.900 0.091 0.000 1.357 50 G CA -0.888 44.260 45.100 0.079 0.000 0.866 50 G HN 0.238 nan 8.290 nan 0.000 0.548 51 R N -0.780 119.762 120.500 0.070 0.000 2.582 51 R HA 0.430 4.819 4.340 0.083 0.000 0.271 51 R C 0.264 176.592 176.300 0.047 0.000 1.078 51 R CA -0.517 55.603 56.100 0.034 0.000 1.127 51 R CB 0.526 30.833 30.300 0.012 0.000 1.038 51 R HN 0.522 nan 8.270 nan 0.000 0.500 52 F N 1.846 121.731 119.950 -0.109 0.000 2.543 52 F HA -0.058 4.518 4.527 0.082 0.000 0.375 52 F C 0.555 176.337 175.800 -0.029 0.000 1.075 52 F CA -0.401 57.569 58.000 -0.050 0.000 1.225 52 F CB 0.312 39.280 39.000 -0.054 0.000 1.099 52 F HN 0.404 nan 8.300 nan 0.000 0.561 53 D N 4.814 124.750 120.400 -0.774 0.000 2.441 53 D HA 0.451 5.140 4.640 0.083 0.000 0.243 53 D C 0.232 176.022 176.300 -0.851 0.000 1.257 53 D CA 1.264 54.892 54.000 -0.621 0.000 1.027 53 D CB -0.370 40.185 40.800 -0.410 0.000 1.084 53 D HN 0.943 nan 8.370 nan 0.000 0.514 54 G N 1.606 110.136 108.800 -0.449 0.000 2.359 54 G HA2 0.077 4.087 3.960 0.083 0.000 0.303 54 G HA3 0.077 4.087 3.960 0.083 0.000 0.303 54 G C -0.770 174.239 174.900 0.182 0.000 1.293 54 G CA -0.688 44.324 45.100 -0.147 0.000 0.964 54 G HN 0.282 nan 8.290 nan 0.000 0.531 55 T N -0.266 114.436 114.554 0.247 0.000 2.867 55 T HA 0.711 5.110 4.350 0.083 0.000 0.282 55 T C -0.149 174.689 174.700 0.230 0.000 1.000 55 T CA 0.118 62.341 62.100 0.205 0.000 1.042 55 T CB 1.620 70.561 68.868 0.121 0.000 0.973 55 T HN 1.913 nan 8.240 nan 0.000 0.465 56 V N 1.516 121.512 119.914 0.136 0.000 2.760 56 V HA 0.841 5.011 4.120 0.083 0.000 0.309 56 V C -1.227 174.897 176.094 0.050 0.000 1.077 56 V CA -0.632 61.703 62.300 0.059 0.000 0.910 56 V CB 1.922 33.710 31.823 -0.058 0.000 1.008 56 V HN 1.024 nan 8.190 nan 0.000 0.424 57 E N 3.554 123.780 120.200 0.044 0.000 2.433 57 E HA 0.776 5.175 4.350 0.083 0.000 0.278 57 E C -2.196 174.427 176.600 0.039 0.000 0.976 57 E CA -0.802 55.627 56.400 0.048 0.000 0.793 57 E CB 2.806 32.538 29.700 0.053 0.000 1.311 57 E HN 0.676 nan 8.360 nan 0.000 0.460 58 V N 2.627 122.565 119.914 0.039 0.000 2.525 58 V HA 0.480 4.649 4.120 0.083 0.000 0.299 58 V C -0.760 175.349 176.094 0.026 0.000 1.034 58 V CA -0.642 61.676 62.300 0.030 0.000 0.863 58 V CB 1.695 33.533 31.823 0.024 0.000 0.999 58 V HN 0.579 nan 8.190 nan 0.000 0.423 59 K N 3.075 123.493 120.400 0.030 0.000 2.513 59 K HA 0.421 4.790 4.320 0.083 0.000 0.251 59 K C -0.824 175.782 176.600 0.010 0.000 0.939 59 K CA -0.535 55.767 56.287 0.025 0.000 0.793 59 K CB 1.439 33.965 32.500 0.042 0.000 1.241 59 K HN 0.670 nan 8.250 nan 0.000 0.431 60 D N 3.123 123.508 120.400 -0.025 0.000 2.686 60 D HA -0.184 4.505 4.640 0.083 0.000 0.235 60 D C 0.513 176.653 176.300 -0.267 0.000 1.160 60 D CA 1.806 55.761 54.000 -0.077 0.000 0.645 60 D CB -1.304 39.498 40.800 0.003 0.000 1.039 60 D HN 1.092 nan 8.370 nan 0.000 0.423 61 G N 0.156 108.819 108.800 -0.229 0.000 2.225 61 G HA2 -0.323 3.687 3.960 0.083 0.000 0.267 61 G HA3 -0.323 3.687 3.960 0.083 0.000 0.267 61 G C -0.070 174.550 174.900 -0.467 0.000 1.024 61 G CA 0.659 45.568 45.100 -0.319 0.000 0.784 61 G HN 0.705 nan 8.290 nan 0.000 0.507 62 H N -1.188 117.876 119.070 -0.010 0.000 2.679 62 H HA 0.422 5.028 4.556 0.082 0.000 0.360 62 H C 0.550 175.868 175.328 -0.017 0.000 1.105 62 H CA -1.004 55.034 56.048 -0.016 0.000 1.196 62 H CB 1.332 31.091 29.762 -0.005 0.000 1.636 62 H HN 0.136 nan 8.280 nan 0.000 0.531 63 L N 3.460 124.739 121.223 0.093 0.000 2.456 63 L HA 0.148 4.538 4.340 0.083 0.000 0.272 63 L C 0.175 177.081 176.870 0.059 0.000 1.189 63 L CA 0.174 55.031 54.840 0.028 0.000 0.846 63 L CB 0.321 42.347 42.059 -0.054 0.000 1.111 63 L HN 0.415 nan 8.230 nan 0.000 0.475 64 I N 3.633 124.235 120.570 0.052 0.000 2.410 64 I HA 0.306 4.526 4.170 0.083 0.000 0.286 64 I C -0.685 175.478 176.117 0.077 0.000 1.009 64 I CA -0.481 60.859 61.300 0.067 0.000 1.111 64 I CB 1.807 39.846 38.000 0.064 0.000 1.262 64 I HN 0.135 nan 8.210 nan 0.000 0.443 65 V N 6.293 126.273 119.914 0.110 0.000 2.380 65 V HA 0.332 4.501 4.120 0.083 0.000 0.286 65 V C -0.093 176.107 176.094 0.178 0.000 1.015 65 V CA -0.692 61.706 62.300 0.164 0.000 0.834 65 V CB 1.119 33.088 31.823 0.242 0.000 1.009 65 V HN 0.873 nan 8.190 nan 0.000 0.428 66 N N 4.244 123.052 118.700 0.181 0.000 2.714 66 N HA -0.206 4.583 4.740 0.083 0.000 0.253 66 N C 1.239 176.802 175.510 0.088 0.000 1.024 66 N CA 1.418 54.548 53.050 0.133 0.000 0.726 66 N CB -1.032 37.538 38.487 0.138 0.000 0.908 66 N HN 1.478 nan 8.380 nan 0.000 0.542 67 G N -1.833 107.014 108.800 0.079 0.000 2.189 67 G HA2 -0.388 3.622 3.960 0.083 0.000 0.267 67 G HA3 -0.388 3.622 3.960 0.083 0.000 0.267 67 G C 0.128 175.060 174.900 0.054 0.000 0.975 67 G CA 1.105 46.240 45.100 0.059 0.000 0.644 67 G HN 0.465 nan 8.290 nan 0.000 0.537 68 K N 1.084 121.523 120.400 0.066 0.000 2.240 68 K HA 0.538 4.907 4.320 0.083 0.000 0.271 68 K C 0.458 177.094 176.600 0.060 0.000 1.018 68 K CA -0.402 55.919 56.287 0.056 0.000 0.874 68 K CB 1.038 33.572 32.500 0.056 0.000 1.098 68 K HN 0.263 nan 8.250 nan 0.000 0.458 69 K N 3.131 123.554 120.400 0.038 0.000 2.401 69 K HA 0.218 4.588 4.320 0.083 0.000 0.278 69 K C -0.198 176.413 176.600 0.018 0.000 1.018 69 K CA -0.100 56.203 56.287 0.026 0.000 0.981 69 K CB 0.486 32.980 32.500 -0.010 0.000 0.933 69 K HN 0.362 nan 8.250 nan 0.000 0.477 70 I N 2.866 123.451 120.570 0.026 0.000 2.466 70 I HA 0.256 4.476 4.170 0.083 0.000 0.289 70 I C 0.154 176.266 176.117 -0.010 0.000 1.026 70 I CA -0.736 60.580 61.300 0.026 0.000 1.078 70 I CB 1.433 39.476 38.000 0.073 0.000 1.249 70 I HN 0.568 nan 8.210 nan 0.000 0.429 71 R N 4.857 125.325 120.500 -0.054 0.000 2.401 71 R HA 0.425 4.815 4.340 0.083 0.000 0.299 71 R C -1.313 175.033 176.300 0.076 0.000 1.064 71 R CA -0.157 55.910 56.100 -0.055 0.000 1.000 71 R CB 0.866 31.105 30.300 -0.103 0.000 0.973 71 R HN 0.443 nan 8.270 nan 0.000 0.438 72 V N 4.987 125.018 119.914 0.194 0.000 2.398 72 V HA 0.322 4.492 4.120 0.083 0.000 0.286 72 V C 0.381 176.498 176.094 0.039 0.000 1.026 72 V CA -0.461 61.873 62.300 0.055 0.000 0.868 72 V CB 1.597 33.428 31.823 0.014 0.000 0.982 72 V HN 0.993 nan 8.190 nan 0.000 0.443 73 T N 1.375 115.920 114.554 -0.014 0.000 2.888 73 T HA 0.831 5.231 4.350 0.083 0.000 0.288 73 T C -0.147 174.541 174.700 -0.019 0.000 1.063 73 T CA -0.344 61.736 62.100 -0.034 0.000 1.010 73 T CB 2.326 71.137 68.868 -0.095 0.000 1.214 73 T HN 0.886 nan 8.240 nan 0.000 0.533 74 A N 0.692 123.504 122.820 -0.014 0.000 3.045 74 A HA 0.478 4.848 4.320 0.083 0.000 0.244 74 A C -0.135 177.458 177.584 0.015 0.000 0.917 74 A CA -0.566 51.480 52.037 0.015 0.000 1.075 74 A CB 0.113 19.127 19.000 0.023 0.000 1.202 74 A HN 0.627 nan 8.150 nan 0.000 0.486 75 E N 0.872 121.071 120.200 -0.002 0.000 2.052 75 E HA 0.188 4.587 4.350 0.083 0.000 0.283 75 E C 0.679 177.306 176.600 0.044 0.000 1.071 75 E CA -0.320 56.076 56.400 -0.006 0.000 0.851 75 E CB 0.776 30.438 29.700 -0.064 0.000 1.066 75 E HN 0.473 nan 8.360 nan 0.000 0.396 76 R N 1.185 121.719 120.500 0.058 0.000 2.139 76 R HA -0.130 4.260 4.340 0.083 0.000 0.243 76 R C 0.526 176.889 176.300 0.105 0.000 1.145 76 R CA 1.035 57.198 56.100 0.105 0.000 0.976 76 R CB 0.206 30.557 30.300 0.085 0.000 0.866 76 R HN 0.333 nan 8.270 nan 0.000 0.449 77 D N -0.139 120.270 120.400 0.015 0.000 2.392 77 D HA 0.106 4.796 4.640 0.083 0.000 0.228 77 D C -1.791 174.425 176.300 -0.139 0.000 1.074 77 D CA -2.597 51.360 54.000 -0.071 0.000 0.838 77 D CB 1.593 42.356 40.800 -0.061 0.000 1.067 77 D HN -0.120 nan 8.370 nan 0.000 0.511 78 P HA -0.126 nan 4.420 nan 0.000 0.224 78 P C 0.914 178.088 177.300 -0.210 0.000 1.142 78 P CA 0.529 63.457 63.100 -0.287 0.000 0.778 78 P CB 0.227 31.492 31.700 -0.725 0.000 0.764 79 A N 0.499 123.207 122.820 -0.187 0.000 1.969 79 A HA -0.117 4.252 4.320 0.083 0.000 0.218 79 A C 1.864 179.388 177.584 -0.100 0.000 1.169 79 A CA 1.146 53.111 52.037 -0.119 0.000 0.635 79 A CB -0.887 18.053 19.000 -0.101 0.000 0.810 79 A HN 0.162 nan 8.150 nan 0.000 0.445 80 N N -0.053 118.577 118.700 -0.115 0.000 2.322 80 N HA 0.202 4.991 4.740 0.083 0.000 0.216 80 N C 0.707 176.111 175.510 -0.177 0.000 1.144 80 N CA 0.141 53.123 53.050 -0.113 0.000 0.830 80 N CB 0.435 38.871 38.487 -0.086 0.000 1.034 80 N HN 0.454 nan 8.380 nan 0.000 0.484 81 L N 0.316 121.376 121.223 -0.272 0.000 2.477 81 L HA 0.117 4.506 4.340 0.083 0.000 0.220 81 L C 0.389 176.922 176.870 -0.561 0.000 1.106 81 L CA 0.187 54.705 54.840 -0.537 0.000 0.851 81 L CB -0.089 41.421 42.059 -0.916 0.000 0.994 81 L HN 0.026 nan 8.230 nan 0.000 0.462 82 K N -0.892 119.328 120.400 -0.300 0.000 3.148 82 K HA -0.251 4.119 4.320 0.083 0.000 0.267 82 K C 0.376 176.922 176.600 -0.090 0.000 0.996 82 K CA 0.574 56.774 56.287 -0.146 0.000 0.737 82 K CB -1.951 30.481 32.500 -0.114 0.000 1.308 82 K HN 0.381 nan 8.250 nan 0.000 0.470 83 W N 1.225 122.545 121.300 0.033 0.000 2.341 83 W HA -0.212 4.498 4.660 0.082 0.000 0.283 83 W C 2.000 178.527 176.519 0.013 0.000 1.215 83 W CA 1.118 58.481 57.345 0.029 0.000 1.211 83 W CB -0.101 29.384 29.460 0.042 0.000 1.131 83 W HN 0.477 nan 8.180 nan 0.000 0.552 84 D N -0.216 120.318 120.400 0.223 0.000 2.234 84 D HA -0.153 4.537 4.640 0.083 0.000 0.205 84 D C 1.176 177.526 176.300 0.084 0.000 0.962 84 D CA 0.971 55.051 54.000 0.133 0.000 0.855 84 D CB -1.032 39.826 40.800 0.096 0.000 0.951 84 D HN 0.213 nan 8.370 nan 0.000 0.500 85 E N -0.212 120.026 120.200 0.063 0.000 2.516 85 E HA -0.018 4.381 4.350 0.083 0.000 0.199 85 E C 1.287 177.908 176.600 0.035 0.000 1.069 85 E CA 0.322 56.741 56.400 0.032 0.000 0.876 85 E CB 0.239 29.942 29.700 0.006 0.000 0.843 85 E HN 0.416 nan 8.360 nan 0.000 0.530 86 V N -5.893 114.066 119.914 0.075 0.000 3.451 86 V HA 0.458 4.627 4.120 0.083 0.000 0.288 86 V C 1.135 177.273 176.094 0.073 0.000 1.502 86 V CA 0.111 62.453 62.300 0.070 0.000 1.026 86 V CB 0.479 32.363 31.823 0.102 0.000 0.840 86 V HN 0.108 nan 8.190 nan 0.000 0.437 87 G N 1.044 109.895 108.800 0.085 0.000 2.137 87 G HA2 -0.202 3.808 3.960 0.083 0.000 0.237 87 G HA3 -0.202 3.808 3.960 0.083 0.000 0.237 87 G C 0.065 174.991 174.900 0.043 0.000 1.002 87 G CA 0.035 45.168 45.100 0.055 0.000 0.702 87 G HN 0.861 nan 8.290 nan 0.000 0.515 88 V N 1.240 121.198 119.914 0.073 0.000 2.475 88 V HA 0.061 4.230 4.120 0.083 0.000 0.292 88 V C 1.497 177.555 176.094 -0.060 0.000 1.003 88 V CA 0.926 63.220 62.300 -0.010 0.000 1.120 88 V CB 0.841 32.633 31.823 -0.052 0.000 0.937 88 V HN 0.391 nan 8.190 nan 0.000 0.476 89 D N 3.429 123.779 120.400 -0.083 0.000 2.120 89 D HA 0.033 4.723 4.640 0.083 0.000 0.202 89 D C 0.343 176.565 176.300 -0.130 0.000 0.972 89 D CA 1.202 55.152 54.000 -0.083 0.000 0.837 89 D CB 0.549 41.306 40.800 -0.071 0.000 0.989 89 D HN 0.406 nan 8.370 nan 0.000 0.469 90 V N 1.014 120.818 119.914 -0.184 0.000 2.760 90 V HA 0.302 4.472 4.120 0.083 0.000 0.309 90 V C -0.436 175.448 176.094 -0.351 0.000 1.077 90 V CA -1.036 61.128 62.300 -0.227 0.000 0.910 90 V CB 2.842 34.560 31.823 -0.174 0.000 1.008 90 V HN -0.071 nan 8.190 nan 0.000 0.424 91 V N 3.264 122.909 119.914 -0.448 0.000 2.459 91 V HA 0.919 5.089 4.120 0.083 0.000 0.295 91 V C 0.322 176.198 176.094 -0.365 0.000 1.029 91 V CA -0.213 61.720 62.300 -0.612 0.000 0.874 91 V CB 1.449 32.605 31.823 -1.110 0.000 0.985 91 V HN 1.243 nan 8.190 nan 0.000 0.438 92 A N 4.584 127.253 122.820 -0.251 0.000 2.343 92 A HA 0.579 4.949 4.320 0.083 0.000 0.305 92 A C 0.085 177.643 177.584 -0.043 0.000 1.308 92 A CA -0.312 51.666 52.037 -0.099 0.000 0.949 92 A CB 0.262 19.247 19.000 -0.026 0.000 1.148 92 A HN 1.018 nan 8.150 nan 0.000 0.545 93 E N 2.705 122.910 120.200 0.009 0.000 1.996 93 E HA 0.504 4.903 4.350 0.083 0.000 0.280 93 E C 0.306 177.005 176.600 0.165 0.000 1.092 93 E CA 0.355 56.837 56.400 0.137 0.000 0.862 93 E CB 0.555 30.398 29.700 0.237 0.000 1.066 93 E HN 0.546 nan 8.360 nan 0.000 0.396 94 A N 3.396 126.319 122.820 0.171 0.000 2.606 94 A HA 0.121 4.490 4.320 0.083 0.000 0.290 94 A C 1.246 178.892 177.584 0.104 0.000 1.174 94 A CA 0.297 52.419 52.037 0.141 0.000 0.958 94 A CB -0.157 18.934 19.000 0.152 0.000 1.194 94 A HN 0.587 nan 8.150 nan 0.000 0.526 95 T N -4.885 109.713 114.554 0.073 0.000 3.051 95 T HA 0.369 4.769 4.350 0.083 0.000 0.255 95 T C 1.602 176.239 174.700 -0.104 0.000 1.085 95 T CA 1.236 63.321 62.100 -0.024 0.000 1.109 95 T CB 0.069 68.866 68.868 -0.119 0.000 0.921 95 T HN 1.599 nan 8.240 nan 0.000 0.488 96 G N 0.757 109.498 108.800 -0.098 0.000 2.176 96 G HA2 -0.200 3.809 3.960 0.083 0.000 0.253 96 G HA3 -0.200 3.809 3.960 0.083 0.000 0.253 96 G C 0.501 175.294 174.900 -0.178 0.000 0.979 96 G CA 0.350 45.392 45.100 -0.098 0.000 0.641 96 G HN 0.466 nan 8.290 nan 0.000 0.530 97 L N -0.829 120.147 121.223 -0.413 0.000 2.470 97 L HA 0.533 4.922 4.340 0.083 0.000 0.219 97 L C 0.684 177.308 176.870 -0.409 0.000 1.071 97 L CA 0.628 55.114 54.840 -0.591 0.000 0.850 97 L CB -0.091 41.300 42.059 -1.112 0.000 1.040 97 L HN 0.195 nan 8.230 nan 0.000 0.475 98 F N -0.280 119.723 119.950 0.088 0.000 2.530 98 F HA 0.384 4.962 4.527 0.084 0.000 0.318 98 F C 0.541 176.397 175.800 0.093 0.000 1.356 98 F CA -0.652 57.400 58.000 0.086 0.000 1.135 98 F CB -0.400 38.662 39.000 0.103 0.000 1.315 98 F HN -0.222 nan 8.300 nan 0.000 0.549 99 L N 1.181 122.511 121.223 0.179 0.000 2.928 99 L HA 0.252 4.641 4.340 0.083 0.000 0.246 99 L C 0.393 177.331 176.870 0.113 0.000 1.239 99 L CA -0.041 54.876 54.840 0.129 0.000 1.035 99 L CB -0.259 41.845 42.059 0.075 0.000 1.360 99 L HN 0.389 nan 8.230 nan 0.000 0.529 100 T N -6.712 107.922 114.554 0.134 0.000 2.906 100 T HA 0.223 4.622 4.350 0.083 0.000 0.295 100 T C 0.455 175.219 174.700 0.106 0.000 1.075 100 T CA -0.665 61.496 62.100 0.102 0.000 1.005 100 T CB 2.484 71.405 68.868 0.088 0.000 1.136 100 T HN 0.042 nan 8.240 nan 0.000 0.498 101 D N 0.272 120.721 120.400 0.083 0.000 2.106 101 D HA -0.219 4.471 4.640 0.083 0.000 0.191 101 D C 1.769 178.107 176.300 0.063 0.000 0.997 101 D CA 1.890 55.936 54.000 0.076 0.000 0.834 101 D CB 0.031 40.867 40.800 0.060 0.000 0.956 101 D HN 0.761 nan 8.370 nan 0.000 0.448 102 E N -0.874 119.357 120.200 0.052 0.000 2.058 102 E HA -0.228 4.172 4.350 0.083 0.000 0.194 102 E C 2.036 178.646 176.600 0.016 0.000 0.997 102 E CA 2.124 58.544 56.400 0.032 0.000 0.801 102 E CB -0.205 29.514 29.700 0.032 0.000 0.746 102 E HN 0.551 nan 8.360 nan 0.000 0.450 103 T N -1.444 113.136 114.554 0.044 0.000 2.812 103 T HA 0.058 4.458 4.350 0.083 0.000 0.264 103 T C 2.036 176.705 174.700 -0.052 0.000 1.042 103 T CA 1.177 63.284 62.100 0.012 0.000 1.140 103 T CB -0.294 68.685 68.868 0.185 0.000 0.870 103 T HN 0.210 nan 8.240 nan 0.000 0.445 104 A N 1.623 124.491 122.820 0.080 0.000 1.968 104 A HA 0.124 4.494 4.320 0.083 0.000 0.217 104 A C 2.462 180.101 177.584 0.091 0.000 1.169 104 A CA 1.320 53.443 52.037 0.144 0.000 0.638 104 A CB -0.750 18.381 19.000 0.218 0.000 0.812 104 A HN 0.516 nan 8.150 nan 0.000 0.446 105 R N 0.269 120.799 120.500 0.049 0.000 2.193 105 R HA -0.109 4.281 4.340 0.083 0.000 0.229 105 R C 1.741 178.049 176.300 0.015 0.000 1.110 105 R CA 1.430 57.558 56.100 0.047 0.000 0.988 105 R CB -0.216 30.105 30.300 0.035 0.000 0.871 105 R HN 0.510 nan 8.270 nan 0.000 0.458 106 K N -0.650 119.704 120.400 -0.078 0.000 2.160 106 K HA -0.192 4.177 4.320 0.083 0.000 0.206 106 K C 1.733 178.307 176.600 -0.042 0.000 1.047 106 K CA 1.301 57.514 56.287 -0.124 0.000 0.930 106 K CB -0.219 32.114 32.500 -0.278 0.000 0.720 106 K HN 0.433 nan 8.250 nan 0.000 0.450 107 H N 0.628 119.762 119.070 0.106 0.000 2.389 107 H HA -0.032 4.573 4.556 0.082 0.000 0.299 107 H C 2.156 177.601 175.328 0.194 0.000 1.081 107 H CA 1.087 57.279 56.048 0.240 0.000 1.345 107 H CB -0.090 29.751 29.762 0.132 0.000 1.393 107 H HN 0.194 nan 8.280 nan 0.000 0.520 108 I N 0.272 120.967 120.570 0.208 0.000 2.353 108 I HA -0.177 4.042 4.170 0.083 0.000 0.248 108 I C 2.228 178.414 176.117 0.115 0.000 1.119 108 I CA 0.990 62.368 61.300 0.132 0.000 1.417 108 I CB -0.340 37.711 38.000 0.085 0.000 1.078 108 I HN 0.131 nan 8.210 nan 0.000 0.421 109 T N 1.067 115.675 114.554 0.090 0.000 2.788 109 T HA -0.113 4.286 4.350 0.083 0.000 0.268 109 T C 1.730 176.477 174.700 0.078 0.000 1.044 109 T CA 1.469 63.605 62.100 0.060 0.000 1.139 109 T CB -0.205 68.676 68.868 0.022 0.000 0.867 109 T HN 0.456 nan 8.240 nan 0.000 0.454 110 A N -0.013 122.884 122.820 0.128 0.000 2.276 110 A HA 0.553 4.922 4.320 0.083 0.000 0.212 110 A C 1.841 179.557 177.584 0.220 0.000 1.230 110 A CA 0.879 52.995 52.037 0.131 0.000 0.844 110 A CB -0.665 18.396 19.000 0.101 0.000 0.860 110 A HN 0.651 nan 8.150 nan 0.000 0.486 111 G N -2.008 106.923 108.800 0.218 0.000 2.428 111 G HA2 0.160 4.170 3.960 0.083 0.000 0.199 111 G HA3 0.160 4.170 3.960 0.083 0.000 0.199 111 G C 0.583 175.593 174.900 0.183 0.000 1.005 111 G CA -0.002 45.213 45.100 0.192 0.000 0.671 111 G HN 1.445 nan 8.290 nan 0.000 0.485 112 A N 0.476 123.426 122.820 0.217 0.000 2.346 112 A HA 0.690 5.059 4.320 0.083 0.000 0.252 112 A C 1.285 178.883 177.584 0.023 0.000 1.089 112 A CA 1.157 53.219 52.037 0.041 0.000 0.797 112 A CB 0.380 19.270 19.000 -0.183 0.000 1.047 112 A HN 0.375 nan 8.150 nan 0.000 0.494 113 K N 0.208 120.594 120.400 -0.023 0.000 2.121 113 K HA 0.104 4.473 4.320 0.083 0.000 0.203 113 K C 0.038 176.633 176.600 -0.008 0.000 1.041 113 K CA 0.846 57.128 56.287 -0.008 0.000 0.969 113 K CB 0.030 32.520 32.500 -0.016 0.000 0.799 113 K HN 0.616 nan 8.250 nan 0.000 0.456 114 K N 0.994 121.369 120.400 -0.041 0.000 2.443 114 K HA 0.492 4.862 4.320 0.083 0.000 0.251 114 K C -1.219 175.338 176.600 -0.072 0.000 0.972 114 K CA -0.745 55.524 56.287 -0.030 0.000 0.833 114 K CB 2.988 35.472 32.500 -0.026 0.000 1.317 114 K HN -0.222 nan 8.250 nan 0.000 0.441 115 V N 1.482 121.377 119.914 -0.033 0.000 2.735 115 V HA 0.380 4.550 4.120 0.083 0.000 0.310 115 V C -0.834 175.245 176.094 -0.024 0.000 1.061 115 V CA -0.956 61.315 62.300 -0.048 0.000 0.913 115 V CB 2.038 33.886 31.823 0.041 0.000 1.005 115 V HN 0.458 nan 8.190 nan 0.000 0.428 116 V N 5.194 125.078 119.914 -0.050 0.000 2.378 116 V HA 0.439 4.609 4.120 0.083 0.000 0.288 116 V C 0.059 176.177 176.094 0.040 0.000 1.016 116 V CA -0.412 61.879 62.300 -0.016 0.000 0.840 116 V CB 1.469 33.254 31.823 -0.064 0.000 0.994 116 V HN 0.849 nan 8.190 nan 0.000 0.431 117 M N 3.639 123.295 119.600 0.093 0.000 2.217 117 M HA 0.219 4.749 4.480 0.083 0.000 0.354 117 M C 0.942 177.341 176.300 0.165 0.000 1.225 117 M CA -0.055 55.326 55.300 0.134 0.000 1.137 117 M CB 1.114 33.801 32.600 0.145 0.000 1.576 117 M HN 0.741 nan 8.290 nan 0.000 0.461 118 T N -0.659 114.013 114.554 0.196 0.000 3.287 118 T HA 0.524 4.924 4.350 0.083 0.000 0.253 118 T C 0.283 175.165 174.700 0.303 0.000 0.975 118 T CA -0.344 61.955 62.100 0.332 0.000 0.912 118 T CB -0.507 68.546 68.868 0.308 0.000 1.071 118 T HN 0.854 nan 8.240 nan 0.000 0.578 119 G N 1.392 110.324 108.800 0.219 0.000 2.660 119 G HA2 0.639 4.648 3.960 0.083 0.000 0.290 119 G HA3 0.639 4.648 3.960 0.083 0.000 0.290 119 G C -3.387 171.583 174.900 0.117 0.000 1.432 119 G CA -1.576 43.593 45.100 0.115 0.000 0.807 119 G HN 0.001 nan 8.290 nan 0.000 0.485 120 P HA 0.201 nan 4.420 nan 0.000 0.271 120 P C 0.461 177.790 177.300 0.048 0.000 1.216 120 P CA -0.019 63.114 63.100 0.055 0.000 0.771 120 P CB 1.016 32.729 31.700 0.022 0.000 0.864 121 S N 2.597 118.327 115.700 0.051 0.000 2.549 121 S HA 0.121 4.640 4.470 0.083 0.000 0.283 121 S C 0.949 175.569 174.600 0.033 0.000 1.320 121 S CA -0.486 57.745 58.200 0.051 0.000 1.058 121 S CB 0.737 63.968 63.200 0.051 0.000 0.882 121 S HN 0.359 nan 8.310 nan 0.000 0.498 122 K N 0.951 121.374 120.400 0.038 0.000 2.459 122 K HA 0.014 4.384 4.320 0.083 0.000 0.193 122 K C 0.221 176.836 176.600 0.026 0.000 1.030 122 K CA 0.676 56.979 56.287 0.026 0.000 1.026 122 K CB -0.032 32.485 32.500 0.029 0.000 0.809 122 K HN 0.856 nan 8.250 nan 0.000 0.504 123 D N -1.304 119.115 120.400 0.033 0.000 2.636 123 D HA 0.038 4.728 4.640 0.083 0.000 0.236 123 D C 0.389 176.702 176.300 0.021 0.000 1.176 123 D CA -0.582 53.435 54.000 0.027 0.000 1.081 123 D CB -0.264 40.558 40.800 0.036 0.000 1.213 123 D HN -0.336 nan 8.370 nan 0.000 0.633 124 N N -1.043 117.670 118.700 0.021 0.000 2.362 124 N HA 0.087 4.877 4.740 0.083 0.000 0.204 124 N C -0.461 175.061 175.510 0.020 0.000 1.166 124 N CA 0.146 53.203 53.050 0.013 0.000 0.831 124 N CB -0.191 38.302 38.487 0.010 0.000 1.008 124 N HN 0.344 nan 8.380 nan 0.000 0.472 125 T N 3.776 118.353 114.554 0.037 0.000 2.866 125 T HA 0.023 4.423 4.350 0.083 0.000 0.293 125 T C -2.250 172.468 174.700 0.029 0.000 1.005 125 T CA -0.495 61.640 62.100 0.058 0.000 1.162 125 T CB 0.651 69.568 68.868 0.082 0.000 0.968 125 T HN 0.197 nan 8.240 nan 0.000 0.530 126 P HA 0.195 nan 4.420 nan 0.000 0.271 126 P C -0.586 176.573 177.300 -0.235 0.000 1.216 126 P CA -0.256 62.775 63.100 -0.115 0.000 0.776 126 P CB 0.627 32.298 31.700 -0.048 0.000 0.881 127 M N 2.541 121.882 119.600 -0.432 0.000 2.404 127 M HA 0.468 4.997 4.480 0.083 0.000 0.338 127 M C -0.629 175.254 176.300 -0.694 0.000 1.150 127 M CA -0.426 54.675 55.300 -0.332 0.000 1.016 127 M CB 1.062 33.578 32.600 -0.139 0.000 1.672 127 M HN 0.200 nan 8.290 nan 0.000 0.448 128 F N 1.212 121.218 119.950 0.092 0.000 2.547 128 F HA 0.631 5.208 4.527 0.084 0.000 0.316 128 F C -0.592 175.365 175.800 0.262 0.000 1.121 128 F CA -0.933 57.162 58.000 0.158 0.000 0.911 128 F CB 1.734 40.755 39.000 0.035 0.000 1.179 128 F HN 0.113 nan 8.300 nan 0.000 0.443 129 V N 3.091 123.228 119.914 0.372 0.000 2.482 129 V HA 0.301 4.470 4.120 0.083 0.000 0.295 129 V C -0.153 175.826 176.094 -0.192 0.000 1.026 129 V CA -1.326 61.047 62.300 0.121 0.000 0.856 129 V CB 1.766 33.610 31.823 0.034 0.000 1.001 129 V HN 0.671 nan 8.190 nan 0.000 0.424 130 K N 2.961 122.891 120.400 -0.784 0.000 2.489 130 K HA 0.362 4.732 4.320 0.083 0.000 0.278 130 K C 1.249 177.548 176.600 -0.501 0.000 1.000 130 K CA 1.331 56.871 56.287 -1.245 0.000 1.012 130 K CB 0.360 32.062 32.500 -1.330 0.000 0.903 130 K HN 1.155 nan 8.250 nan 0.000 0.485 131 G N 2.087 110.664 108.800 -0.373 0.000 2.184 131 G HA2 -0.333 3.677 3.960 0.083 0.000 0.264 131 G HA3 -0.333 3.677 3.960 0.083 0.000 0.264 131 G C 0.482 175.314 174.900 -0.114 0.000 0.975 131 G CA 0.585 45.574 45.100 -0.184 0.000 0.642 131 G HN 0.796 nan 8.290 nan 0.000 0.536 132 A N 0.114 122.874 122.820 -0.100 0.000 1.989 132 A HA 0.541 4.911 4.320 0.083 0.000 0.201 132 A C 1.421 179.024 177.584 0.033 0.000 1.720 132 A CA 1.500 53.520 52.037 -0.028 0.000 0.956 132 A CB 0.193 19.180 19.000 -0.023 0.000 1.094 132 A HN 1.200 nan 8.150 nan 0.000 0.561 133 N N -1.630 117.137 118.700 0.112 0.000 2.193 133 N HA 0.093 4.882 4.740 0.083 0.000 0.236 133 N C 0.164 175.918 175.510 0.407 0.000 1.347 133 N CA -0.186 52.992 53.050 0.213 0.000 0.812 133 N CB -0.483 38.106 38.487 0.171 0.000 1.297 133 N HN 0.068 nan 8.380 nan 0.000 0.499 134 F N 2.066 122.038 119.950 0.035 0.000 2.147 134 F HA -0.097 4.479 4.527 0.082 0.000 0.301 134 F C 1.355 177.027 175.800 -0.214 0.000 1.084 134 F CA 1.231 59.094 58.000 -0.229 0.000 1.268 134 F CB -0.361 38.333 39.000 -0.510 0.000 1.009 134 F HN 0.051 nan 8.300 nan 0.000 0.486 135 D N -0.620 119.889 120.400 0.183 0.000 2.371 135 D HA -0.074 4.616 4.640 0.083 0.000 0.221 135 D C 2.020 178.452 176.300 0.221 0.000 0.986 135 D CA 0.512 54.649 54.000 0.229 0.000 0.899 135 D CB -0.107 40.798 40.800 0.176 0.000 0.902 135 D HN 0.145 nan 8.370 nan 0.000 0.530 136 K N -0.044 120.512 120.400 0.261 0.000 2.418 136 K HA -0.054 4.315 4.320 0.083 0.000 0.195 136 K C 0.454 177.247 176.600 0.322 0.000 1.035 136 K CA -0.229 56.222 56.287 0.273 0.000 1.003 136 K CB -0.256 32.419 32.500 0.291 0.000 0.793 136 K HN 0.263 nan 8.250 nan 0.000 0.494 137 Y N 1.602 121.960 120.300 0.097 0.000 2.810 137 Y HA -0.042 4.557 4.550 0.082 0.000 0.332 137 Y C 0.908 176.787 175.900 -0.034 0.000 1.243 137 Y CA -0.012 57.966 58.100 -0.204 0.000 1.537 137 Y CB 0.546 38.624 38.460 -0.636 0.000 1.265 137 Y HN 0.051 nan 8.280 nan 0.000 0.572 138 A N 4.092 126.516 122.820 -0.661 0.000 2.538 138 A HA 0.474 4.844 4.320 0.083 0.000 0.269 138 A C 1.370 178.569 177.584 -0.641 0.000 1.231 138 A CA 0.284 52.036 52.037 -0.475 0.000 0.948 138 A CB -0.730 18.156 19.000 -0.190 0.000 1.110 138 A HN 1.777 nan 8.150 nan 0.000 0.529 139 G N -0.723 107.288 108.800 -1.315 0.000 2.163 139 G HA2 -0.201 3.808 3.960 0.083 0.000 0.213 139 G HA3 -0.201 3.808 3.960 0.083 0.000 0.213 139 G C -0.022 174.679 174.900 -0.332 0.000 0.991 139 G CA -0.032 44.667 45.100 -0.668 0.000 0.653 139 G HN 0.525 nan 8.290 nan 0.000 0.518 140 Q N 1.046 120.632 119.800 -0.358 0.000 2.304 140 Q HA 0.369 4.759 4.340 0.083 0.000 0.301 140 Q C 1.366 177.464 176.000 0.164 0.000 1.063 140 Q CA 0.884 56.696 55.803 0.015 0.000 0.947 140 Q CB 0.656 29.480 28.738 0.144 0.000 1.201 140 Q HN 0.555 nan 8.270 nan 0.000 0.389 141 D N 1.416 121.878 120.400 0.103 0.000 2.347 141 D HA -0.024 4.666 4.640 0.083 0.000 0.213 141 D C -0.038 176.319 176.300 0.094 0.000 0.985 141 D CA 0.620 54.675 54.000 0.093 0.000 0.879 141 D CB 0.269 41.102 40.800 0.055 0.000 0.919 141 D HN 0.422 nan 8.370 nan 0.000 0.526 142 I N 1.093 121.736 120.570 0.122 0.000 2.499 142 I HA 0.367 4.587 4.170 0.083 0.000 0.288 142 I C -0.446 175.774 176.117 0.171 0.000 1.048 142 I CA -1.232 60.141 61.300 0.121 0.000 1.062 142 I CB 2.300 40.366 38.000 0.111 0.000 1.238 142 I HN -0.150 nan 8.210 nan 0.000 0.426 143 V N 1.924 121.933 119.914 0.159 0.000 3.156 143 V HA 0.818 4.987 4.120 0.083 0.000 0.310 143 V C -0.687 175.509 176.094 0.170 0.000 1.234 143 V CA -0.686 61.753 62.300 0.231 0.000 1.065 143 V CB 1.985 33.974 31.823 0.276 0.000 1.088 143 V HN 0.716 nan 8.190 nan 0.000 0.451 144 S N -0.169 115.654 115.700 0.206 0.000 2.541 144 S HA 0.436 4.956 4.470 0.083 0.000 0.280 144 S C -0.084 174.627 174.600 0.186 0.000 1.112 144 S CA -0.460 57.837 58.200 0.161 0.000 0.925 144 S CB 1.631 64.904 63.200 0.123 0.000 1.067 144 S HN 0.983 nan 8.310 nan 0.000 0.479 145 N N 2.539 121.341 118.700 0.171 0.000 2.362 145 N HA 0.294 5.084 4.740 0.083 0.000 0.211 145 N C 0.836 176.492 175.510 0.243 0.000 1.170 145 N CA 0.471 53.619 53.050 0.164 0.000 0.828 145 N CB -0.200 38.260 38.487 -0.046 0.000 1.034 145 N HN 0.910 nan 8.380 nan 0.000 0.475 146 A N 0.254 123.198 122.820 0.206 0.000 5.938 146 A HA -0.265 4.104 4.320 0.083 0.000 0.284 146 A C 0.403 178.145 177.584 0.262 0.000 1.994 146 A CA 1.012 53.153 52.037 0.174 0.000 0.717 146 A CB -1.806 17.262 19.000 0.113 0.000 1.191 146 A HN 0.555 nan 8.150 nan 0.000 0.377 150 T N 2.988 117.489 114.554 -0.088 0.000 2.788 150 T HA -0.082 4.318 4.350 0.083 0.000 0.268 150 T C 1.753 176.413 174.700 -0.066 0.000 1.044 150 T CA 1.198 63.264 62.100 -0.058 0.000 1.139 150 T CB -0.338 68.526 68.868 -0.007 0.000 0.867 150 T HN 0.350 nan 8.240 nan 0.000 0.454 151 N N 0.281 118.958 118.700 -0.037 0.000 2.364 151 N HA -0.088 4.702 4.740 0.083 0.000 0.183 151 N C 2.045 177.477 175.510 -0.130 0.000 1.022 151 N CA 0.803 53.832 53.050 -0.036 0.000 0.883 151 N CB -0.214 38.324 38.487 0.086 0.000 0.965 151 N HN 0.404 nan 8.380 nan 0.000 0.438 152 C N 0.080 119.200 119.300 -0.301 0.000 2.519 152 C HA 0.125 4.634 4.460 0.083 0.000 0.281 152 C C 2.537 177.417 174.990 -0.183 0.000 1.331 152 C CA -0.031 58.786 59.018 -0.336 0.000 1.725 152 C CB -0.942 26.314 27.740 -0.806 0.000 2.079 152 C HN 0.320 nan 8.230 nan 0.000 0.496 153 L N 1.857 122.977 121.223 -0.172 0.000 2.095 153 L HA 0.285 4.675 4.340 0.083 0.000 0.204 153 L C 2.559 179.397 176.870 -0.054 0.000 1.080 153 L CA 2.379 57.164 54.840 -0.091 0.000 0.759 153 L CB -1.041 40.969 42.059 -0.081 0.000 0.914 153 L HN 0.325 nan 8.230 nan 0.000 0.439 154 A N 0.271 123.056 122.820 -0.058 0.000 1.873 154 A HA -0.023 4.346 4.320 0.083 0.000 0.215 154 A C 0.007 177.567 177.584 -0.040 0.000 1.186 154 A CA 1.621 53.633 52.037 -0.041 0.000 0.616 154 A CB -1.981 16.996 19.000 -0.039 0.000 0.823 154 A HN 0.431 nan 8.150 nan 0.000 0.442 155 P HA -0.140 nan 4.420 nan 0.000 0.215 155 P C 1.683 178.965 177.300 -0.030 0.000 1.153 155 P CA 0.879 63.951 63.100 -0.047 0.000 0.853 155 P CB -0.102 31.566 31.700 -0.053 0.000 0.788 156 L N -0.081 121.135 121.223 -0.013 0.000 2.017 156 L HA -0.107 4.282 4.340 0.083 0.000 0.208 156 L C 2.251 179.124 176.870 0.004 0.000 1.073 156 L CA 2.250 57.097 54.840 0.012 0.000 0.745 156 L CB -1.595 40.498 42.059 0.057 0.000 0.894 156 L HN -0.105 nan 8.230 nan 0.000 0.432 157 A N -0.697 122.123 122.820 0.001 0.000 1.933 157 A HA -0.244 4.126 4.320 0.083 0.000 0.218 157 A C 2.444 180.025 177.584 -0.005 0.000 1.175 157 A CA 1.858 53.899 52.037 0.007 0.000 0.628 157 A CB -0.633 18.368 19.000 0.002 0.000 0.814 157 A HN 0.529 nan 8.150 nan 0.000 0.444 158 K N -0.175 120.212 120.400 -0.021 0.000 2.009 158 K HA -0.139 4.230 4.320 0.083 0.000 0.210 158 K C 1.848 178.418 176.600 -0.050 0.000 1.049 158 K CA 1.924 58.192 56.287 -0.033 0.000 0.929 158 K CB -0.342 32.134 32.500 -0.039 0.000 0.714 158 K HN 0.239 nan 8.250 nan 0.000 0.440 159 V N 1.907 121.786 119.914 -0.059 0.000 2.295 159 V HA -0.279 3.890 4.120 0.083 0.000 0.246 159 V C 2.416 178.454 176.094 -0.093 0.000 1.049 159 V CA 1.462 63.707 62.300 -0.093 0.000 1.024 159 V CB -0.435 31.329 31.823 -0.100 0.000 0.648 159 V HN 0.345 nan 8.190 nan 0.000 0.447 160 I N 0.818 121.380 120.570 -0.013 0.000 2.179 160 I HA -0.226 3.994 4.170 0.083 0.000 0.242 160 I C 2.373 178.534 176.117 0.073 0.000 1.088 160 I CA 2.056 63.416 61.300 0.100 0.000 1.357 160 I CB -1.600 36.472 38.000 0.120 0.000 1.051 160 I HN 0.434 nan 8.210 nan 0.000 0.409 161 N N 1.188 119.899 118.700 0.019 0.000 2.142 161 N HA -0.183 4.606 4.740 0.083 0.000 0.186 161 N C 1.396 176.875 175.510 -0.052 0.000 1.023 161 N CA 1.444 54.499 53.050 0.007 0.000 0.852 161 N CB -0.059 38.429 38.487 0.003 0.000 0.998 161 N HN 0.171 nan 8.380 nan 0.000 0.424 162 D N -0.602 119.740 120.400 -0.096 0.000 2.178 162 D HA -0.075 4.614 4.640 0.083 0.000 0.201 162 D C 1.189 177.352 176.300 -0.229 0.000 0.980 162 D CA 0.993 54.913 54.000 -0.133 0.000 0.842 162 D CB -0.272 40.452 40.800 -0.127 0.000 0.948 162 D HN 0.410 nan 8.370 nan 0.000 0.472 163 N N -1.549 116.909 118.700 -0.404 0.000 2.402 163 N HA 0.078 4.868 4.740 0.083 0.000 0.174 163 N C 0.631 175.651 175.510 -0.817 0.000 1.027 163 N CA 0.494 53.073 53.050 -0.785 0.000 0.891 163 N CB 0.294 37.947 38.487 -1.389 0.000 1.016 163 N HN 0.095 nan 8.380 nan 0.000 0.439 164 F N -1.281 118.655 119.950 -0.023 0.000 2.819 164 F HA 0.440 5.016 4.527 0.083 0.000 0.325 164 F C 0.715 176.515 175.800 0.001 0.000 1.041 164 F CA -0.032 57.963 58.000 -0.010 0.000 1.184 164 F CB 0.330 39.325 39.000 -0.008 0.000 1.019 164 F HN -0.121 nan 8.300 nan 0.000 0.590 165 G N 2.584 111.460 108.800 0.127 0.000 3.313 165 G HA2 -0.199 3.810 3.960 0.083 0.000 0.563 165 G HA3 -0.199 3.810 3.960 0.083 0.000 0.563 165 G C -0.517 174.442 174.900 0.098 0.000 1.037 165 G CA -0.800 44.350 45.100 0.083 0.000 0.848 165 G HN 0.221 nan 8.290 nan 0.000 0.416 166 I N 3.570 124.186 120.570 0.077 0.000 2.421 166 I HA 0.141 4.361 4.170 0.083 0.000 0.291 166 I C 1.913 178.065 176.117 0.058 0.000 1.089 166 I CA -0.506 60.839 61.300 0.074 0.000 1.354 166 I CB 0.499 38.535 38.000 0.061 0.000 1.413 166 I HN 0.483 nan 8.210 nan 0.000 0.513 167 I N 5.407 126.015 120.570 0.064 0.000 2.193 167 I HA -0.144 4.076 4.170 0.083 0.000 0.240 167 I C 0.792 176.938 176.117 0.047 0.000 1.084 167 I CA 1.293 62.623 61.300 0.050 0.000 1.365 167 I CB 0.039 38.069 38.000 0.049 0.000 1.064 167 I HN 0.681 nan 8.210 nan 0.000 0.410 168 E N -0.283 119.956 120.200 0.064 0.000 2.390 168 E HA 0.632 5.031 4.350 0.083 0.000 0.280 168 E C -0.856 175.794 176.600 0.082 0.000 0.992 168 E CA -1.047 55.390 56.400 0.062 0.000 0.790 168 E CB 1.929 31.662 29.700 0.055 0.000 1.248 168 E HN 0.050 nan 8.360 nan 0.000 0.447 169 G N 1.270 110.108 108.800 0.065 0.000 2.753 169 G HA2 0.562 4.572 3.960 0.083 0.000 0.297 169 G HA3 0.562 4.572 3.960 0.083 0.000 0.297 169 G C -1.521 173.407 174.900 0.046 0.000 1.430 169 G CA -0.764 44.373 45.100 0.061 0.000 1.040 169 G HN 0.347 nan 8.290 nan 0.000 0.530 170 L N 2.374 123.624 121.223 0.045 0.000 2.362 170 L HA 0.671 5.060 4.340 0.083 0.000 0.275 170 L C -0.041 176.838 176.870 0.017 0.000 0.998 170 L CA -0.774 54.084 54.840 0.031 0.000 0.820 170 L CB 2.340 44.427 42.059 0.046 0.000 1.270 170 L HN 0.440 nan 8.230 nan 0.000 0.415 171 M N 2.425 122.030 119.600 0.007 0.000 2.393 171 M HA 0.524 5.054 4.480 0.083 0.000 0.316 171 M C -1.347 174.957 176.300 0.006 0.000 1.087 171 M CA -0.106 55.196 55.300 0.003 0.000 0.937 171 M CB 2.134 34.732 32.600 -0.004 0.000 1.668 171 M HN 0.513 nan 8.290 nan 0.000 0.438 172 T N 2.252 116.819 114.554 0.023 0.000 2.829 172 T HA 0.401 4.801 4.350 0.083 0.000 0.280 172 T C -0.732 174.005 174.700 0.063 0.000 0.999 172 T CA -0.353 61.776 62.100 0.050 0.000 0.983 172 T CB 1.623 70.572 68.868 0.134 0.000 0.968 172 T HN 0.693 nan 8.240 nan 0.000 0.446 173 T N 2.592 117.197 114.554 0.084 0.000 2.772 173 T HA 0.458 4.857 4.350 0.083 0.000 0.288 173 T C -0.391 174.417 174.700 0.180 0.000 0.994 173 T CA -0.527 61.656 62.100 0.138 0.000 0.951 173 T CB 0.264 69.265 68.868 0.222 0.000 0.933 173 T HN 0.335 nan 8.240 nan 0.000 0.447 174 V N 7.753 127.747 119.914 0.133 0.000 2.387 174 V HA 0.298 4.467 4.120 0.083 0.000 0.260 174 V C 0.345 176.501 176.094 0.103 0.000 1.054 174 V CA -0.493 61.889 62.300 0.137 0.000 0.967 174 V CB -0.032 31.816 31.823 0.043 0.000 1.036 174 V HN 0.785 nan 8.190 nan 0.000 0.481 175 H N 3.710 122.811 119.070 0.053 0.000 2.538 175 H HA 0.680 5.284 4.556 0.081 0.000 0.353 175 H C 0.078 175.414 175.328 0.014 0.000 1.109 175 H CA -0.227 55.829 56.048 0.013 0.000 1.192 175 H CB 2.142 31.926 29.762 0.036 0.000 1.555 175 H HN 0.689 nan 8.280 nan 0.000 0.518 176 A N 3.273 126.057 122.820 -0.060 0.000 2.429 176 A HA 0.192 4.562 4.320 0.083 0.000 0.242 176 A C 0.289 177.983 177.584 0.183 0.000 1.088 176 A CA -0.031 52.029 52.037 0.037 0.000 0.784 176 A CB -0.116 18.841 19.000 -0.072 0.000 1.038 176 A HN 0.750 nan 8.150 nan 0.000 0.501 177 T N 1.392 116.006 114.554 0.101 0.000 2.930 177 T HA 0.453 4.852 4.350 0.083 0.000 0.306 177 T C 0.726 175.481 174.700 0.092 0.000 1.045 177 T CA 0.713 62.867 62.100 0.090 0.000 1.134 177 T CB 0.281 69.181 68.868 0.054 0.000 0.961 177 T HN 0.993 nan 8.240 nan 0.000 0.545 178 T N -1.042 113.559 114.554 0.079 0.000 2.910 178 T HA 0.679 5.079 4.350 0.083 0.000 0.287 178 T C 1.609 176.330 174.700 0.036 0.000 1.050 178 T CA -0.474 61.664 62.100 0.063 0.000 1.011 178 T CB 1.334 70.234 68.868 0.055 0.000 1.195 178 T HN 0.425 nan 8.240 nan 0.000 0.540 179 A N 0.864 123.701 122.820 0.029 0.000 1.986 179 A HA -0.066 4.304 4.320 0.083 0.000 0.220 179 A C 2.404 180.000 177.584 0.019 0.000 1.171 179 A CA 2.526 54.577 52.037 0.023 0.000 0.640 179 A CB -1.848 17.164 19.000 0.019 0.000 0.811 179 A HN 1.181 nan 8.150 nan 0.000 0.451 180 T N -2.249 112.311 114.554 0.011 0.000 3.007 180 T HA -0.017 4.383 4.350 0.083 0.000 0.270 180 T C 1.028 175.736 174.700 0.014 0.000 1.107 180 T CA 0.820 62.924 62.100 0.007 0.000 1.118 180 T CB -0.285 68.577 68.868 -0.010 0.000 0.889 180 T HN 0.624 nan 8.240 nan 0.000 0.506 181 Q N 0.678 120.490 119.800 0.019 0.000 2.414 181 Q HA 0.402 4.791 4.340 0.083 0.000 0.206 181 Q C -0.344 175.672 176.000 0.027 0.000 1.058 181 Q CA -0.481 55.337 55.803 0.024 0.000 1.025 181 Q CB 0.534 29.289 28.738 0.029 0.000 1.196 181 Q HN 0.143 nan 8.270 nan 0.000 0.586 182 K N 0.618 121.035 120.400 0.028 0.000 2.316 182 K HA 0.195 4.565 4.320 0.083 0.000 0.251 182 K C 0.623 177.237 176.600 0.024 0.000 0.934 182 K CA -0.234 56.069 56.287 0.026 0.000 0.802 182 K CB 1.775 34.290 32.500 0.025 0.000 1.171 182 K HN 0.789 nan 8.250 nan 0.000 0.426 183 T N -2.274 112.293 114.554 0.022 0.000 2.904 183 T HA -0.017 4.382 4.350 0.083 0.000 0.267 183 T C 1.194 175.903 174.700 0.016 0.000 1.059 183 T CA 0.798 62.910 62.100 0.020 0.000 1.137 183 T CB -0.286 68.593 68.868 0.019 0.000 0.879 183 T HN 0.407 nan 8.240 nan 0.000 0.467 184 V N -2.141 117.781 119.914 0.014 0.000 3.141 184 V HA 0.592 4.762 4.120 0.083 0.000 0.312 184 V C -1.453 174.645 176.094 0.008 0.000 1.157 184 V CA -1.599 60.707 62.300 0.010 0.000 1.041 184 V CB 1.530 33.356 31.823 0.006 0.000 1.071 184 V HN -0.088 nan 8.190 nan 0.000 0.441 185 D N 1.869 122.271 120.400 0.003 0.000 2.502 185 D HA 0.488 5.178 4.640 0.083 0.000 0.249 185 D C 0.388 176.683 176.300 -0.008 0.000 1.188 185 D CA 1.853 55.852 54.000 -0.003 0.000 0.890 185 D CB 0.625 41.418 40.800 -0.011 0.000 1.140 185 D HN 1.143 nan 8.370 nan 0.000 0.505 186 G N 2.023 110.820 108.800 -0.005 0.000 2.766 186 G HA2 0.629 4.639 3.960 0.083 0.000 0.288 186 G HA3 0.629 4.639 3.960 0.083 0.000 0.288 186 G C -2.892 172.005 174.900 -0.005 0.000 1.408 186 G CA -1.160 43.937 45.100 -0.004 0.000 0.852 186 G HN 0.191 nan 8.290 nan 0.000 0.487 187 P HA 0.444 nan 4.420 nan 0.000 0.280 187 P C -0.575 176.769 177.300 0.074 0.000 1.244 187 P CA -0.278 62.836 63.100 0.023 0.000 0.784 187 P CB 1.716 33.433 31.700 0.027 0.000 0.913 188 S N 1.713 117.481 115.700 0.114 0.000 2.689 188 S HA 0.093 4.613 4.470 0.083 0.000 0.151 188 S C 0.852 175.599 174.600 0.244 0.000 1.155 188 S CA -0.547 57.739 58.200 0.144 0.000 1.144 188 S CB -0.684 62.577 63.200 0.102 0.000 1.526 188 S HN 0.618 nan 8.310 nan 0.000 0.419 189 H N 3.696 122.880 119.070 0.190 0.000 2.491 189 H HA -0.007 4.599 4.556 0.084 0.000 0.290 189 H C 1.554 177.039 175.328 0.261 0.000 1.050 189 H CA 1.276 57.516 56.048 0.320 0.000 1.309 189 H CB -0.158 29.727 29.762 0.205 0.000 1.392 189 H HN 0.730 nan 8.280 nan 0.000 0.554 190 K N 0.863 120.998 120.400 -0.442 0.000 2.097 190 K HA -0.128 4.242 4.320 0.083 0.000 0.206 190 K C -0.150 176.375 176.600 -0.125 0.000 1.049 190 K CA 1.709 57.807 56.287 -0.314 0.000 0.933 190 K CB 0.251 32.581 32.500 -0.283 0.000 0.717 190 K HN 0.222 nan 8.250 nan 0.000 0.442 191 D N -0.999 119.408 120.400 0.012 0.000 2.337 191 D HA 0.093 4.782 4.640 0.083 0.000 0.238 191 D C -0.235 176.188 176.300 0.204 0.000 1.331 191 D CA -0.659 53.359 54.000 0.031 0.000 0.967 191 D CB 0.104 40.897 40.800 -0.012 0.000 1.382 191 D HN 0.067 nan 8.370 nan 0.000 0.549 192 W N 2.676 123.963 121.300 -0.022 0.000 2.358 192 W HA -0.007 4.701 4.660 0.081 0.000 0.303 192 W C 1.977 178.496 176.519 -0.001 0.000 1.208 192 W CA 0.545 57.889 57.345 -0.003 0.000 1.274 192 W CB -0.502 28.961 29.460 0.005 0.000 1.138 192 W HN 0.431 nan 8.180 nan 0.000 0.515 193 R N -0.605 120.031 120.500 0.226 0.000 2.096 193 R HA -0.081 4.309 4.340 0.083 0.000 0.235 193 R C 2.396 178.751 176.300 0.091 0.000 1.127 193 R CA 1.467 57.645 56.100 0.129 0.000 0.968 193 R CB -1.342 29.008 30.300 0.083 0.000 0.861 193 R HN 0.229 nan 8.270 nan 0.000 0.440 194 G N 0.402 109.249 108.800 0.079 0.000 2.498 194 G HA2 -0.172 3.837 3.960 0.083 0.000 0.219 194 G HA3 -0.172 3.837 3.960 0.083 0.000 0.219 194 G C 1.313 176.245 174.900 0.053 0.000 1.119 194 G CA 0.734 45.864 45.100 0.050 0.000 0.766 194 G HN 0.464 nan 8.290 nan 0.000 0.552 195 G N -0.151 108.691 108.800 0.069 0.000 2.777 195 G HA2 0.073 4.083 3.960 0.083 0.000 0.211 195 G HA3 0.073 4.083 3.960 0.083 0.000 0.211 195 G C 0.895 175.815 174.900 0.034 0.000 1.149 195 G CA -0.496 44.633 45.100 0.048 0.000 0.785 195 G HN 0.153 nan 8.290 nan 0.000 0.536 196 R N 0.920 121.446 120.500 0.042 0.000 2.543 196 R HA 0.228 4.618 4.340 0.083 0.000 0.277 196 R C 0.832 177.151 176.300 0.031 0.000 1.074 196 R CA -0.523 55.597 56.100 0.034 0.000 1.076 196 R CB 0.069 30.395 30.300 0.044 0.000 0.993 196 R HN 0.080 nan 8.270 nan 0.000 0.459 197 G N 1.160 109.975 108.800 0.024 0.000 2.138 197 G HA2 0.090 4.099 3.960 0.083 0.000 0.256 197 G HA3 0.090 4.099 3.960 0.083 0.000 0.256 197 G C 1.091 176.008 174.900 0.028 0.000 1.141 197 G CA 0.353 45.467 45.100 0.023 0.000 0.967 197 G HN 0.706 nan 8.290 nan 0.000 0.435 198 A N 2.786 125.624 122.820 0.030 0.000 1.933 198 A HA -0.069 4.300 4.320 0.083 0.000 0.218 198 A C 2.714 180.318 177.584 0.032 0.000 1.175 198 A CA 2.214 54.272 52.037 0.035 0.000 0.628 198 A CB -0.464 18.557 19.000 0.035 0.000 0.814 198 A HN 1.303 nan 8.150 nan 0.000 0.444 199 S N -0.731 114.984 115.700 0.025 0.000 2.447 199 S HA -0.161 4.358 4.470 0.083 0.000 0.233 199 S C 1.700 176.311 174.600 0.019 0.000 1.006 199 S CA 1.299 59.511 58.200 0.020 0.000 0.957 199 S CB -0.318 62.891 63.200 0.015 0.000 0.773 199 S HN 0.699 nan 8.310 nan 0.000 0.507 200 Q N 0.715 120.527 119.800 0.020 0.000 2.396 200 Q HA 0.314 4.704 4.340 0.083 0.000 0.209 200 Q C -0.222 175.791 176.000 0.022 0.000 0.906 200 Q CA 0.193 56.007 55.803 0.018 0.000 0.927 200 Q CB 0.257 29.004 28.738 0.016 0.000 1.069 200 Q HN 0.509 nan 8.270 nan 0.000 0.523 201 N N 0.302 119.020 118.700 0.031 0.000 2.240 201 N HA 0.366 5.156 4.740 0.083 0.000 0.302 201 N C -1.101 174.440 175.510 0.051 0.000 1.106 201 N CA -0.502 52.572 53.050 0.040 0.000 0.778 201 N CB 2.071 40.587 38.487 0.048 0.000 1.431 201 N HN -0.023 nan 8.380 nan 0.000 0.479 202 I N 2.149 122.751 120.570 0.054 0.000 2.396 202 I HA 0.254 4.474 4.170 0.083 0.000 0.289 202 I C 0.087 176.292 176.117 0.146 0.000 1.056 202 I CA 0.001 61.353 61.300 0.087 0.000 1.365 202 I CB 0.376 38.393 38.000 0.029 0.000 1.407 202 I HN 0.250 nan 8.210 nan 0.000 0.509 203 I N 8.915 129.591 120.570 0.177 0.000 2.390 203 I HA 0.312 4.531 4.170 0.083 0.000 0.283 203 I C -2.323 173.881 176.117 0.145 0.000 1.016 203 I CA -2.105 59.281 61.300 0.143 0.000 1.151 203 I CB 1.300 39.352 38.000 0.087 0.000 1.293 203 I HN 0.224 nan 8.210 nan 0.000 0.458 204 P HA 0.004 nan 4.420 nan 0.000 0.264 204 P C -0.479 176.753 177.300 -0.113 0.000 1.183 204 P CA 0.326 63.365 63.100 -0.102 0.000 0.763 204 P CB 0.710 32.374 31.700 -0.060 0.000 0.807 205 S N 1.501 117.079 115.700 -0.203 0.000 2.537 205 S HA 0.591 5.111 4.470 0.083 0.000 0.270 205 S C -0.777 173.720 174.600 -0.173 0.000 1.142 205 S CA -0.603 57.511 58.200 -0.145 0.000 0.870 205 S CB 0.755 63.887 63.200 -0.113 0.000 1.112 205 S HN 0.376 nan 8.310 nan 0.000 0.466 206 S N 1.904 117.524 115.700 -0.134 0.000 2.654 206 S HA 0.829 5.349 4.470 0.083 0.000 0.283 206 S C -0.207 174.327 174.600 -0.109 0.000 1.180 206 S CA -0.527 57.600 58.200 -0.122 0.000 1.021 206 S CB 1.521 64.659 63.200 -0.104 0.000 1.018 206 S HN 0.897 nan 8.310 nan 0.000 0.532 207 T N -0.314 114.184 114.554 -0.094 0.000 3.012 207 T HA 0.569 4.969 4.350 0.083 0.000 0.330 207 T C 0.429 175.093 174.700 -0.061 0.000 1.321 207 T CA -0.150 61.903 62.100 -0.078 0.000 1.067 207 T CB 1.103 69.926 68.868 -0.075 0.000 1.235 207 T HN 0.965 nan 8.240 nan 0.000 0.479 208 G N 1.358 110.128 108.800 -0.051 0.000 3.371 208 G HA2 0.447 4.457 3.960 0.083 0.000 0.248 208 G HA3 0.447 4.457 3.960 0.083 0.000 0.248 208 G C 1.408 176.288 174.900 -0.033 0.000 1.161 208 G CA 0.551 45.627 45.100 -0.040 0.000 0.796 208 G HN 0.958 nan 8.290 nan 0.000 0.539 209 A N 1.010 123.809 122.820 -0.035 0.000 1.940 209 A HA 0.176 4.545 4.320 0.083 0.000 0.219 209 A C 2.697 180.263 177.584 -0.030 0.000 1.176 209 A CA 2.233 54.252 52.037 -0.030 0.000 0.631 209 A CB -0.453 18.530 19.000 -0.029 0.000 0.814 209 A HN 0.661 nan 8.150 nan 0.000 0.446 210 A N -0.608 122.195 122.820 -0.028 0.000 1.872 210 A HA -0.050 4.319 4.320 0.083 0.000 0.214 210 A C 2.107 179.679 177.584 -0.020 0.000 1.187 210 A CA 1.467 53.490 52.037 -0.023 0.000 0.614 210 A CB -0.338 18.650 19.000 -0.020 0.000 0.826 210 A HN 0.352 nan 8.150 nan 0.000 0.442 211 K N 0.091 120.478 120.400 -0.022 0.000 2.044 211 K HA -0.169 4.201 4.320 0.083 0.000 0.210 211 K C 2.190 178.777 176.600 -0.022 0.000 1.049 211 K CA 1.471 57.746 56.287 -0.021 0.000 0.927 211 K CB -0.733 31.754 32.500 -0.023 0.000 0.713 211 K HN 0.446 nan 8.250 nan 0.000 0.443 212 A N 1.135 123.941 122.820 -0.024 0.000 2.070 212 A HA -0.097 4.273 4.320 0.083 0.000 0.220 212 A C 2.408 179.976 177.584 -0.026 0.000 1.159 212 A CA 1.217 53.239 52.037 -0.025 0.000 0.656 212 A CB -0.508 18.480 19.000 -0.020 0.000 0.800 212 A HN 0.083 nan 8.150 nan 0.000 0.453 213 V N -0.227 119.673 119.914 -0.024 0.000 2.407 213 V HA -0.178 3.991 4.120 0.083 0.000 0.248 213 V C 2.658 178.739 176.094 -0.022 0.000 1.055 213 V CA 1.844 64.130 62.300 -0.023 0.000 1.049 213 V CB -1.222 30.588 31.823 -0.021 0.000 0.662 213 V HN 0.613 nan 8.190 nan 0.000 0.455 214 G N -0.848 107.940 108.800 -0.020 0.000 2.708 214 G HA2 -0.145 3.865 3.960 0.083 0.000 0.210 214 G HA3 -0.145 3.865 3.960 0.083 0.000 0.210 214 G C 1.563 176.448 174.900 -0.025 0.000 1.141 214 G CA 0.320 45.409 45.100 -0.018 0.000 0.788 214 G HN 0.472 nan 8.290 nan 0.000 0.531 215 K N -0.210 120.170 120.400 -0.035 0.000 2.168 215 K HA 0.068 4.437 4.320 0.083 0.000 0.201 215 K C 2.537 179.097 176.600 -0.066 0.000 1.049 215 K CA 0.985 57.242 56.287 -0.051 0.000 0.974 215 K CB 0.102 32.566 32.500 -0.061 0.000 0.792 215 K HN 0.298 nan 8.250 nan 0.000 0.463 216 V N -0.813 119.065 119.914 -0.060 0.000 3.129 216 V HA 0.136 4.305 4.120 0.083 0.000 0.259 216 V C 0.783 176.865 176.094 -0.020 0.000 1.116 216 V CA 0.658 62.926 62.300 -0.053 0.000 1.127 216 V CB -0.330 31.471 31.823 -0.036 0.000 0.742 216 V HN 0.046 nan 8.190 nan 0.000 0.474 217 L N 1.006 122.218 121.223 -0.020 0.000 2.470 217 L HA 0.432 4.822 4.340 0.083 0.000 0.253 217 L C -1.989 174.874 176.870 -0.012 0.000 1.163 217 L CA -1.419 53.415 54.840 -0.011 0.000 0.932 217 L CB 1.902 43.954 42.059 -0.012 0.000 1.213 217 L HN 0.030 nan 8.230 nan 0.000 0.485 218 P HA -0.191 nan 4.420 nan 0.000 0.220 218 P C 1.316 178.612 177.300 -0.006 0.000 1.148 218 P CA 0.923 64.017 63.100 -0.010 0.000 0.803 218 P CB 0.189 31.885 31.700 -0.008 0.000 0.782 219 E N -0.452 119.746 120.200 -0.004 0.000 2.333 219 E HA -0.145 4.254 4.350 0.083 0.000 0.198 219 E C 1.009 177.609 176.600 -0.001 0.000 1.007 219 E CA 1.034 57.433 56.400 -0.002 0.000 0.845 219 E CB -0.764 28.934 29.700 -0.003 0.000 0.766 219 E HN 0.214 nan 8.360 nan 0.000 0.507 220 L N 1.501 122.723 121.223 -0.002 0.000 2.769 220 L HA 0.251 4.640 4.340 0.083 0.000 0.240 220 L C 0.053 176.922 176.870 -0.002 0.000 1.163 220 L CA -0.418 54.422 54.840 0.000 0.000 0.962 220 L CB -0.879 41.180 42.059 -0.000 0.000 1.258 220 L HN -0.010 nan 8.230 nan 0.000 0.513 221 N N 0.259 118.956 118.700 -0.004 0.000 2.483 221 N HA 0.338 5.127 4.740 0.083 0.000 0.264 221 N C 1.398 176.906 175.510 -0.003 0.000 1.197 221 N CA 1.307 54.353 53.050 -0.006 0.000 0.927 221 N CB 0.592 39.074 38.487 -0.009 0.000 1.065 221 N HN 0.315 nan 8.380 nan 0.000 0.461 222 G N 2.675 111.473 108.800 -0.004 0.000 2.184 222 G HA2 -0.323 3.687 3.960 0.083 0.000 0.264 222 G HA3 -0.323 3.687 3.960 0.083 0.000 0.264 222 G C 0.843 175.745 174.900 0.003 0.000 0.975 222 G CA 0.693 45.792 45.100 -0.002 0.000 0.642 222 G HN 0.639 nan 8.290 nan 0.000 0.536 223 K N -0.806 119.597 120.400 0.006 0.000 2.354 223 K HA 0.466 4.836 4.320 0.083 0.000 0.194 223 K C 0.709 177.319 176.600 0.017 0.000 1.045 223 K CA 0.225 56.520 56.287 0.013 0.000 1.026 223 K CB 0.480 32.990 32.500 0.016 0.000 0.866 223 K HN 0.385 nan 8.250 nan 0.000 0.530 224 L N -0.233 120.995 121.223 0.009 0.000 2.370 224 L HA 0.467 4.856 4.340 0.083 0.000 0.266 224 L C -0.206 176.665 176.870 0.000 0.000 1.002 224 L CA -0.678 54.167 54.840 0.008 0.000 0.818 224 L CB 2.255 44.316 42.059 0.004 0.000 1.325 224 L HN -0.182 nan 8.230 nan 0.000 0.418 225 T N 0.059 114.613 114.554 0.000 0.000 2.665 225 T HA 0.867 5.266 4.350 0.083 0.000 0.303 225 T C -0.891 173.802 174.700 -0.012 0.000 1.334 225 T CA 0.153 62.246 62.100 -0.010 0.000 1.011 225 T CB 2.036 70.896 68.868 -0.013 0.000 1.573 225 T HN 0.960 nan 8.240 nan 0.000 0.492 226 G N 0.402 109.187 108.800 -0.026 0.000 2.348 226 G HA2 0.588 4.598 3.960 0.083 0.000 0.296 226 G HA3 0.588 4.598 3.960 0.083 0.000 0.296 226 G C -1.751 173.111 174.900 -0.062 0.000 1.258 226 G CA -0.053 45.026 45.100 -0.033 0.000 0.868 226 G HN 1.121 nan 8.290 nan 0.000 0.488 227 M N -1.873 117.677 119.600 -0.083 0.000 3.419 227 M HA 0.921 5.451 4.480 0.083 0.000 0.287 227 M C -0.727 175.471 176.300 -0.170 0.000 1.333 227 M CA -0.621 54.590 55.300 -0.148 0.000 0.843 227 M CB 1.087 33.561 32.600 -0.209 0.000 1.686 227 M HN 2.068 nan 8.290 nan 0.000 0.491 228 A N 0.018 122.680 122.820 -0.264 0.000 2.515 228 A HA 0.938 5.308 4.320 0.083 0.000 0.296 228 A C -2.001 175.333 177.584 -0.416 0.000 1.094 228 A CA -0.578 51.334 52.037 -0.209 0.000 0.718 228 A CB 1.245 20.183 19.000 -0.102 0.000 1.307 228 A HN 0.686 nan 8.150 nan 0.000 0.408 229 F N 1.537 121.503 119.950 0.026 0.000 2.460 229 F HA 0.494 5.024 4.527 0.005 0.000 0.341 229 F C 0.620 176.448 175.800 0.047 0.000 1.130 229 F CA -0.548 57.467 58.000 0.025 0.000 0.962 229 F CB 1.743 40.754 39.000 0.018 0.000 1.171 229 F HN 0.413 nan 8.300 nan 0.000 0.436 230 R N 2.601 123.214 120.500 0.189 0.000 2.390 230 R HA 0.626 5.016 4.340 0.083 0.000 0.291 230 R C -0.472 175.914 176.300 0.144 0.000 1.070 230 R CA -0.399 55.793 56.100 0.153 0.000 1.014 230 R CB 1.448 31.802 30.300 0.091 0.000 1.007 230 R HN 0.565 nan 8.270 nan 0.000 0.466 231 V N 0.143 120.130 119.914 0.121 0.000 3.074 231 V HA 0.597 4.767 4.120 0.083 0.000 0.314 231 V C -2.512 173.619 176.094 0.062 0.000 1.117 231 V CA -2.675 59.674 62.300 0.082 0.000 1.014 231 V CB 2.430 34.293 31.823 0.067 0.000 1.057 231 V HN 0.489 nan 8.190 nan 0.000 0.438 232 P HA 0.276 nan 4.420 nan 0.000 0.230 232 P C -0.300 177.015 177.300 0.025 0.000 1.791 232 P CA 0.276 63.395 63.100 0.033 0.000 1.020 232 P CB -0.653 31.061 31.700 0.024 0.000 1.977 233 T N -2.041 112.530 114.554 0.027 0.000 2.893 233 T HA 0.482 4.881 4.350 0.083 0.000 0.291 233 T C -2.239 172.465 174.700 0.007 0.000 1.028 233 T CA -2.423 59.685 62.100 0.013 0.000 0.995 233 T CB 2.373 71.251 68.868 0.016 0.000 1.051 233 T HN -0.130 nan 8.240 nan 0.000 0.470 234 P HA 0.160 nan 4.420 nan 0.000 0.235 234 P C -0.054 177.230 177.300 -0.026 0.000 1.177 234 P CA 0.478 63.568 63.100 -0.016 0.000 0.785 234 P CB 0.140 31.820 31.700 -0.035 0.000 0.885 235 N N -1.632 117.045 118.700 -0.038 0.000 3.043 235 N HA 0.338 5.127 4.740 0.083 0.000 0.243 235 N C -1.893 173.587 175.510 -0.050 0.000 1.347 235 N CA -0.356 52.667 53.050 -0.044 0.000 0.896 235 N CB 1.232 39.693 38.487 -0.043 0.000 1.501 235 N HN -0.290 nan 8.380 nan 0.000 0.504 236 V N 0.204 120.065 119.914 -0.088 0.000 3.368 236 V HA -0.084 4.086 4.120 0.083 0.000 0.484 236 V C -0.666 175.307 176.094 -0.202 0.000 0.682 236 V CA 0.307 62.553 62.300 -0.091 0.000 2.029 236 V CB -1.362 30.499 31.823 0.063 0.000 2.476 236 V HN 0.808 nan 8.190 nan 0.000 0.502 237 S N 2.165 117.589 115.700 -0.461 0.000 2.740 237 S HA 0.943 5.462 4.470 0.083 0.000 0.300 237 S C -0.588 173.751 174.600 -0.435 0.000 1.147 237 S CA -0.301 57.550 58.200 -0.582 0.000 0.871 237 S CB 2.551 65.070 63.200 -1.135 0.000 1.173 237 S HN 1.699 nan 8.310 nan 0.000 0.510 238 V N 1.194 120.928 119.914 -0.300 0.000 2.851 238 V HA 0.602 4.772 4.120 0.083 0.000 0.307 238 V C -1.466 174.574 176.094 -0.090 0.000 1.129 238 V CA -0.474 61.618 62.300 -0.346 0.000 0.932 238 V CB 1.947 33.155 31.823 -1.024 0.000 1.024 238 V HN 0.691 nan 8.190 nan 0.000 0.426 239 V N 4.959 124.846 119.914 -0.045 0.000 2.481 239 V HA 0.517 4.687 4.120 0.083 0.000 0.286 239 V C -0.523 175.501 176.094 -0.117 0.000 1.042 239 V CA -0.234 62.053 62.300 -0.023 0.000 0.928 239 V CB 1.792 33.605 31.823 -0.016 0.000 0.986 239 V HN 0.945 nan 8.190 nan 0.000 0.462 240 D N 4.704 125.061 120.400 -0.071 0.000 2.446 240 D HA 0.299 4.988 4.640 0.083 0.000 0.251 240 D C -1.089 175.188 176.300 -0.038 0.000 1.137 240 D CA -0.413 53.541 54.000 -0.078 0.000 0.890 240 D CB 1.379 42.137 40.800 -0.069 0.000 1.071 240 D HN 0.316 nan 8.370 nan 0.000 0.528 241 L N 3.294 124.498 121.223 -0.032 0.000 2.272 241 L HA 0.554 4.944 4.340 0.083 0.000 0.289 241 L C -0.644 176.208 176.870 -0.031 0.000 1.032 241 L CA -0.063 54.769 54.840 -0.014 0.000 0.810 241 L CB 1.678 43.744 42.059 0.011 0.000 1.205 241 L HN 0.211 nan 8.230 nan 0.000 0.422 242 T N 5.663 120.191 114.554 -0.044 0.000 2.770 242 T HA 0.574 4.973 4.350 0.083 0.000 0.297 242 T C -0.447 174.225 174.700 -0.047 0.000 0.997 242 T CA -0.377 61.657 62.100 -0.110 0.000 0.949 242 T CB 0.734 69.522 68.868 -0.133 0.000 0.941 242 T HN 0.552 nan 8.240 nan 0.000 0.457 243 V N 1.947 121.833 119.914 -0.047 0.000 2.680 243 V HA 0.691 4.861 4.120 0.083 0.000 0.309 243 V C -0.352 175.838 176.094 0.160 0.000 1.052 243 V CA -1.431 60.906 62.300 0.063 0.000 0.908 243 V CB 1.784 33.645 31.823 0.063 0.000 1.001 243 V HN 0.688 nan 8.190 nan 0.000 0.431 244 R N 3.373 124.014 120.500 0.234 0.000 2.297 244 R HA 0.703 5.093 4.340 0.083 0.000 0.308 244 R C -0.942 175.446 176.300 0.146 0.000 1.029 244 R CA -0.493 55.758 56.100 0.252 0.000 0.929 244 R CB 1.417 31.828 30.300 0.184 0.000 1.046 244 R HN 0.726 nan 8.270 nan 0.000 0.461 245 L N 1.915 123.215 121.223 0.128 0.000 2.325 245 L HA 0.260 4.650 4.340 0.083 0.000 0.278 245 L C 1.506 178.431 176.870 0.090 0.000 1.023 245 L CA -0.378 54.525 54.840 0.106 0.000 0.811 245 L CB 1.821 43.925 42.059 0.075 0.000 1.249 245 L HN 0.745 nan 8.230 nan 0.000 0.431 246 E N 2.112 122.370 120.200 0.097 0.000 2.033 246 E HA -0.056 4.344 4.350 0.083 0.000 0.189 246 E C 0.577 177.226 176.600 0.081 0.000 0.979 246 E CA 0.729 57.174 56.400 0.076 0.000 0.802 246 E CB 0.441 30.182 29.700 0.068 0.000 0.763 246 E HN 0.378 nan 8.360 nan 0.000 0.449 247 K N 1.035 121.508 120.400 0.122 0.000 2.258 247 K HA 0.282 4.651 4.320 0.083 0.000 0.284 247 K C -1.018 175.645 176.600 0.106 0.000 1.051 247 K CA -0.211 56.155 56.287 0.133 0.000 0.923 247 K CB 1.286 33.906 32.500 0.200 0.000 1.046 247 K HN 0.120 nan 8.250 nan 0.000 0.474 248 A N 2.744 125.598 122.820 0.058 0.000 2.511 248 A HA 0.437 4.807 4.320 0.083 0.000 0.242 248 A C -0.489 177.071 177.584 -0.040 0.000 1.069 248 A CA 0.081 52.122 52.037 0.007 0.000 0.763 248 A CB 0.219 19.229 19.000 0.016 0.000 1.001 248 A HN 0.748 nan 8.150 nan 0.000 0.498 249 A N 2.461 125.177 122.820 -0.174 0.000 2.427 249 A HA 0.698 5.068 4.320 0.083 0.000 0.298 249 A C 0.186 177.642 177.584 -0.214 0.000 1.036 249 A CA 0.037 51.888 52.037 -0.309 0.000 0.701 249 A CB 0.607 18.985 19.000 -1.037 0.000 1.250 249 A HN 1.679 nan 8.150 nan 0.000 0.412 250 T N -0.349 114.140 114.554 -0.109 0.000 2.802 250 T HA 0.216 4.615 4.350 0.083 0.000 0.305 250 T C 0.927 175.608 174.700 -0.031 0.000 1.053 250 T CA 0.341 62.425 62.100 -0.027 0.000 1.058 250 T CB 0.226 69.105 68.868 0.018 0.000 0.988 250 T HN 0.680 nan 8.240 nan 0.000 0.539 251 Y N 1.032 121.312 120.300 -0.034 0.000 2.224 251 Y HA -0.087 4.512 4.550 0.082 0.000 0.289 251 Y C 2.499 178.428 175.900 0.048 0.000 1.146 251 Y CA 1.818 59.921 58.100 0.006 0.000 1.182 251 Y CB -0.175 38.304 38.460 0.031 0.000 0.983 251 Y HN 0.704 nan 8.280 nan 0.000 0.524 252 E N 0.030 120.275 120.200 0.074 0.000 2.106 252 E HA -0.210 4.189 4.350 0.083 0.000 0.192 252 E C 2.076 178.667 176.600 -0.015 0.000 0.984 252 E CA 1.184 57.611 56.400 0.045 0.000 0.806 252 E CB -0.268 29.482 29.700 0.084 0.000 0.750 252 E HN 0.669 nan 8.360 nan 0.000 0.458 253 Q N 0.209 119.994 119.800 -0.024 0.000 2.084 253 Q HA -0.105 4.284 4.340 0.083 0.000 0.202 253 Q C 2.351 178.367 176.000 0.027 0.000 0.978 253 Q CA 1.083 56.893 55.803 0.012 0.000 0.844 253 Q CB -0.142 28.608 28.738 0.020 0.000 0.898 253 Q HN 0.280 nan 8.270 nan 0.000 0.426 254 I N 0.581 121.061 120.570 -0.149 0.000 2.226 254 I HA -0.289 3.930 4.170 0.083 0.000 0.245 254 I C 2.134 178.127 176.117 -0.206 0.000 1.100 254 I CA 1.184 62.391 61.300 -0.154 0.000 1.374 254 I CB -0.180 37.615 38.000 -0.342 0.000 1.057 254 I HN 0.095 nan 8.210 nan 0.000 0.413 255 K N 0.920 121.186 120.400 -0.223 0.000 2.032 255 K HA -0.196 4.173 4.320 0.083 0.000 0.209 255 K C 2.295 178.799 176.600 -0.160 0.000 1.048 255 K CA 1.717 57.962 56.287 -0.070 0.000 0.927 255 K CB -0.365 32.202 32.500 0.112 0.000 0.712 255 K HN 0.336 nan 8.250 nan 0.000 0.441 256 A N 1.333 124.088 122.820 -0.108 0.000 1.908 256 A HA -0.157 4.212 4.320 0.083 0.000 0.218 256 A C 2.356 179.847 177.584 -0.156 0.000 1.181 256 A CA 1.968 53.929 52.037 -0.126 0.000 0.627 256 A CB -0.778 18.192 19.000 -0.050 0.000 0.818 256 A HN 0.365 nan 8.150 nan 0.000 0.445 257 A N -0.614 122.147 122.820 -0.098 0.000 1.902 257 A HA 0.006 4.376 4.320 0.083 0.000 0.217 257 A C 2.222 179.693 177.584 -0.189 0.000 1.181 257 A CA 1.870 53.837 52.037 -0.118 0.000 0.623 257 A CB -0.873 18.101 19.000 -0.044 0.000 0.818 257 A HN 0.429 nan 8.150 nan 0.000 0.443 258 V N 0.060 119.817 119.914 -0.262 0.000 2.379 258 V HA -0.200 3.969 4.120 0.083 0.000 0.245 258 V C 2.471 178.405 176.094 -0.266 0.000 1.044 258 V CA 2.153 64.277 62.300 -0.295 0.000 1.036 258 V CB -0.646 30.839 31.823 -0.564 0.000 0.664 258 V HN 0.618 nan 8.190 nan 0.000 0.453 259 K N 0.354 120.470 120.400 -0.474 0.000 2.097 259 K HA -0.155 4.214 4.320 0.083 0.000 0.206 259 K C 2.227 178.654 176.600 -0.288 0.000 1.049 259 K CA 1.406 57.335 56.287 -0.597 0.000 0.933 259 K CB -0.275 31.646 32.500 -0.965 0.000 0.717 259 K HN 0.433 nan 8.250 nan 0.000 0.442 260 A N 1.164 123.848 122.820 -0.226 0.000 1.883 260 A HA -0.146 4.223 4.320 0.083 0.000 0.217 260 A C 2.327 179.842 177.584 -0.115 0.000 1.186 260 A CA 2.013 53.963 52.037 -0.146 0.000 0.624 260 A CB -0.838 18.086 19.000 -0.128 0.000 0.822 260 A HN 0.457 nan 8.150 nan 0.000 0.444 261 A N -0.325 122.423 122.820 -0.120 0.000 1.902 261 A HA 0.183 4.552 4.320 0.083 0.000 0.217 261 A C 2.474 180.021 177.584 -0.060 0.000 1.181 261 A CA 2.046 54.030 52.037 -0.089 0.000 0.623 261 A CB -0.957 17.986 19.000 -0.096 0.000 0.818 261 A HN 1.100 nan 8.150 nan 0.000 0.443 262 A N -0.472 122.317 122.820 -0.052 0.000 2.015 262 A HA -0.112 4.258 4.320 0.083 0.000 0.219 262 A C 1.875 179.457 177.584 -0.004 0.000 1.163 262 A CA 1.543 53.581 52.037 -0.000 0.000 0.646 262 A CB -0.348 18.691 19.000 0.065 0.000 0.806 262 A HN 0.639 nan 8.150 nan 0.000 0.448 263 E N -1.099 119.081 120.200 -0.033 0.000 2.318 263 E HA 0.104 4.504 4.350 0.083 0.000 0.193 263 E C 1.659 178.243 176.600 -0.027 0.000 0.998 263 E CA 0.370 56.755 56.400 -0.025 0.000 0.859 263 E CB 0.133 29.808 29.700 -0.041 0.000 0.812 263 E HN 0.576 nan 8.360 nan 0.000 0.492 264 G N 0.707 109.484 108.800 -0.038 0.000 2.583 264 G HA2 -0.040 3.970 3.960 0.083 0.000 0.214 264 G HA3 -0.040 3.970 3.960 0.083 0.000 0.214 264 G C 1.017 175.898 174.900 -0.033 0.000 2.072 264 G CA -0.240 44.839 45.100 -0.035 0.000 0.745 264 G HN -0.072 nan 8.290 nan 0.000 0.762 265 E N 0.420 120.596 120.200 -0.040 0.000 2.418 265 E HA 0.061 4.461 4.350 0.083 0.000 0.197 265 E C 1.725 178.301 176.600 -0.041 0.000 1.026 265 E CA 0.529 56.907 56.400 -0.037 0.000 0.862 265 E CB 0.076 29.752 29.700 -0.041 0.000 0.799 265 E HN 0.343 nan 8.360 nan 0.000 0.518 266 M N 0.355 119.929 119.600 -0.043 0.000 2.484 266 M HA 0.145 4.675 4.480 0.083 0.000 0.307 266 M C 0.448 176.730 176.300 -0.030 0.000 1.149 266 M CA -0.131 55.142 55.300 -0.045 0.000 0.972 266 M CB 0.219 32.792 32.600 -0.045 0.000 1.400 266 M HN -0.214 nan 8.290 nan 0.000 0.508 267 K N 1.208 121.594 120.400 -0.022 0.000 2.484 267 K HA 0.162 4.531 4.320 0.083 0.000 0.280 267 K C 1.161 177.755 176.600 -0.010 0.000 1.013 267 K CA 1.370 57.653 56.287 -0.008 0.000 1.029 267 K CB 0.332 32.829 32.500 -0.005 0.000 0.902 267 K HN 0.561 nan 8.250 nan 0.000 0.481 268 G N 1.909 110.711 108.800 0.003 0.000 2.217 268 G HA2 -0.250 3.759 3.960 0.083 0.000 0.246 268 G HA3 -0.250 3.759 3.960 0.083 0.000 0.246 268 G C 0.517 175.411 174.900 -0.011 0.000 0.990 268 G CA 0.235 45.335 45.100 0.000 0.000 0.627 268 G HN 0.481 nan 8.290 nan 0.000 0.522 269 V N -0.289 119.611 119.914 -0.023 0.000 2.840 269 V HA 0.525 4.694 4.120 0.083 0.000 0.234 269 V C 0.913 177.003 176.094 -0.006 0.000 1.159 269 V CA 1.224 63.499 62.300 -0.042 0.000 1.194 269 V CB 0.369 32.135 31.823 -0.095 0.000 0.971 269 V HN 0.392 nan 8.190 nan 0.000 0.494 270 L N 1.130 122.355 121.223 0.003 0.000 2.275 270 L HA 0.788 5.178 4.340 0.083 0.000 0.288 270 L C 0.132 177.051 176.870 0.081 0.000 1.046 270 L CA 0.325 55.189 54.840 0.040 0.000 0.805 270 L CB 0.785 42.856 42.059 0.021 0.000 1.193 270 L HN 0.178 nan 8.230 nan 0.000 0.426 271 G N 3.169 112.046 108.800 0.129 0.000 2.568 271 G HA2 0.497 4.507 3.960 0.083 0.000 0.313 271 G HA3 0.497 4.507 3.960 0.083 0.000 0.313 271 G C -2.200 172.870 174.900 0.284 0.000 1.227 271 G CA -0.418 44.790 45.100 0.180 0.000 0.979 271 G HN 0.588 nan 8.290 nan 0.000 0.486 272 Y N -0.248 120.149 120.300 0.161 0.000 2.361 272 Y HA 0.612 5.212 4.550 0.083 0.000 0.328 272 Y C -0.478 175.547 175.900 0.207 0.000 1.044 272 Y CA -0.637 57.592 58.100 0.213 0.000 1.085 272 Y CB 2.325 40.873 38.460 0.147 0.000 1.194 272 Y HN 0.735 nan 8.280 nan 0.000 0.438 273 T N 4.089 118.479 114.554 -0.274 0.000 2.906 273 T HA 0.406 4.806 4.350 0.083 0.000 0.295 273 T C -0.363 174.145 174.700 -0.320 0.000 1.061 273 T CA -0.423 61.583 62.100 -0.157 0.000 1.000 273 T CB 1.563 70.472 68.868 0.067 0.000 1.103 273 T HN 0.849 nan 8.240 nan 0.000 0.486 274 E N 1.326 121.460 120.200 -0.110 0.000 2.714 274 E HA 0.179 4.579 4.350 0.083 0.000 0.219 274 E C -0.858 175.746 176.600 0.006 0.000 0.979 274 E CA -0.342 56.035 56.400 -0.037 0.000 1.092 274 E CB 0.633 30.370 29.700 0.061 0.000 1.049 274 E HN 0.514 nan 8.360 nan 0.000 0.487 275 D N 1.017 121.416 120.400 -0.001 0.000 2.294 275 D HA 0.091 4.780 4.640 0.083 0.000 0.250 275 D C -0.155 176.140 176.300 -0.009 0.000 1.058 275 D CA -0.201 53.794 54.000 -0.009 0.000 0.950 275 D CB 0.879 41.660 40.800 -0.032 0.000 1.158 275 D HN -0.106 nan 8.370 nan 0.000 0.453 276 D N 1.266 121.655 120.400 -0.020 0.000 2.600 276 D HA 0.077 4.767 4.640 0.083 0.000 0.226 276 D C 0.208 176.480 176.300 -0.046 0.000 1.119 276 D CA 0.007 53.999 54.000 -0.014 0.000 1.051 276 D CB 0.068 40.859 40.800 -0.016 0.000 1.106 276 D HN 0.097 nan 8.370 nan 0.000 0.491 277 V N -0.717 119.170 119.914 -0.046 0.000 2.863 277 V HA 0.679 4.849 4.120 0.083 0.000 0.307 277 V C 0.575 176.556 176.094 -0.188 0.000 1.061 277 V CA -0.738 61.450 62.300 -0.186 0.000 1.024 277 V CB 1.587 33.248 31.823 -0.271 0.000 1.049 277 V HN 0.131 nan 8.190 nan 0.000 0.471 278 V N -0.333 119.363 119.914 -0.364 0.000 3.156 278 V HA 0.639 4.808 4.120 0.083 0.000 0.311 278 V C 1.347 177.065 176.094 -0.628 0.000 1.208 278 V CA 0.104 62.200 62.300 -0.341 0.000 1.063 278 V CB 0.905 32.646 31.823 -0.136 0.000 1.098 278 V HN 1.242 nan 8.190 nan 0.000 0.452 279 S N 0.213 115.657 115.700 -0.426 0.000 2.370 279 S HA -0.236 4.284 4.470 0.083 0.000 0.226 279 S C 1.783 176.262 174.600 -0.201 0.000 1.033 279 S CA 2.231 60.256 58.200 -0.292 0.000 1.011 279 S CB -1.511 61.749 63.200 0.100 0.000 0.852 279 S HN 1.604 nan 8.310 nan 0.000 0.457 280 T N -0.341 114.099 114.554 -0.189 0.000 3.007 280 T HA -0.057 4.342 4.350 0.083 0.000 0.270 280 T C 1.146 175.695 174.700 -0.252 0.000 1.107 280 T CA 1.213 63.215 62.100 -0.163 0.000 1.118 280 T CB -0.623 68.167 68.868 -0.130 0.000 0.889 280 T HN 0.283 nan 8.240 nan 0.000 0.506 281 D N 0.769 120.898 120.400 -0.450 0.000 2.310 281 D HA 0.014 4.703 4.640 0.083 0.000 0.212 281 D C 0.525 176.328 176.300 -0.829 0.000 0.965 281 D CA 0.732 54.327 54.000 -0.675 0.000 0.879 281 D CB -0.220 40.022 40.800 -0.929 0.000 0.921 281 D HN 0.538 nan 8.370 nan 0.000 0.510 282 F N -0.182 119.630 119.950 -0.230 0.000 2.654 282 F HA 0.185 4.762 4.527 0.083 0.000 0.303 282 F C 0.640 176.412 175.800 -0.045 0.000 1.099 282 F CA -0.947 56.974 58.000 -0.132 0.000 1.270 282 F CB -0.359 38.557 39.000 -0.141 0.000 1.024 282 F HN -0.315 nan 8.300 nan 0.000 0.548 283 N N 1.129 119.857 118.700 0.047 0.000 2.427 283 N HA 0.364 5.153 4.740 0.083 0.000 0.269 283 N C 1.037 176.623 175.510 0.126 0.000 1.235 283 N CA 1.346 54.454 53.050 0.097 0.000 0.934 283 N CB 0.471 38.975 38.487 0.029 0.000 1.121 283 N HN 0.471 nan 8.380 nan 0.000 0.480 284 G N 2.132 111.038 108.800 0.176 0.000 2.195 284 G HA2 -0.258 3.752 3.960 0.083 0.000 0.224 284 G HA3 -0.258 3.752 3.960 0.083 0.000 0.224 284 G C 0.072 175.023 174.900 0.084 0.000 0.990 284 G CA 0.064 45.224 45.100 0.100 0.000 0.639 284 G HN 0.692 nan 8.290 nan 0.000 0.514 285 E N 1.093 121.376 120.200 0.138 0.000 2.465 285 E HA 0.439 4.838 4.350 0.083 0.000 0.260 285 E C 0.869 177.540 176.600 0.118 0.000 0.980 285 E CA 0.191 56.687 56.400 0.161 0.000 0.927 285 E CB 0.777 30.642 29.700 0.274 0.000 0.934 285 E HN 0.346 nan 8.360 nan 0.000 0.459 289 S N 0.713 116.442 115.700 0.049 0.000 2.668 289 S HA 0.663 5.182 4.470 0.083 0.000 0.277 289 S C -1.433 173.214 174.600 0.078 0.000 1.170 289 S CA -0.382 57.848 58.200 0.050 0.000 0.994 289 S CB 1.585 64.794 63.200 0.016 0.000 1.051 289 S HN 0.438 nan 8.310 nan 0.000 0.484 290 V N 5.815 125.767 119.914 0.063 0.000 2.349 290 V HA 0.461 4.631 4.120 0.083 0.000 0.284 290 V C -0.266 175.908 176.094 0.133 0.000 1.014 290 V CA -0.765 61.579 62.300 0.074 0.000 0.826 290 V CB 0.780 32.549 31.823 -0.090 0.000 1.009 290 V HN 0.875 nan 8.190 nan 0.000 0.431 291 F N 4.104 124.085 119.950 0.051 0.000 2.538 291 F HA 0.281 4.858 4.527 0.083 0.000 0.371 291 F C 0.569 176.367 175.800 -0.003 0.000 1.087 291 F CA 0.174 58.197 58.000 0.038 0.000 1.250 291 F CB 0.614 39.679 39.000 0.108 0.000 1.110 291 F HN 0.541 nan 8.300 nan 0.000 0.570 292 D N 5.423 125.494 120.400 -0.548 0.000 2.473 292 D HA 0.329 5.019 4.640 0.083 0.000 0.226 292 D C 0.624 176.589 176.300 -0.559 0.000 1.089 292 D CA 0.053 53.870 54.000 -0.304 0.000 0.883 292 D CB 1.404 42.216 40.800 0.020 0.000 1.029 292 D HN 0.683 nan 8.370 nan 0.000 0.517 293 A N 4.505 127.112 122.820 -0.354 0.000 1.902 293 A HA -0.158 4.212 4.320 0.083 0.000 0.217 293 A C 1.886 179.536 177.584 0.110 0.000 1.181 293 A CA 1.225 53.242 52.037 -0.033 0.000 0.623 293 A CB -0.089 18.958 19.000 0.079 0.000 0.818 293 A HN 0.535 nan 8.150 nan 0.000 0.443 294 K N -0.533 119.878 120.400 0.018 0.000 2.366 294 K HA 0.176 4.546 4.320 0.083 0.000 0.198 294 K C 2.083 178.657 176.600 -0.043 0.000 1.044 294 K CA 0.641 56.935 56.287 0.012 0.000 0.973 294 K CB -0.116 32.394 32.500 0.016 0.000 0.767 294 K HN 0.436 nan 8.250 nan 0.000 0.475 295 A N 1.681 124.466 122.820 -0.057 0.000 1.929 295 A HA 0.045 4.414 4.320 0.083 0.000 0.216 295 A C 1.450 178.957 177.584 -0.129 0.000 1.176 295 A CA 1.054 53.046 52.037 -0.075 0.000 0.628 295 A CB -0.682 18.279 19.000 -0.065 0.000 0.816 295 A HN 0.325 nan 8.150 nan 0.000 0.444 296 G N -1.187 107.533 108.800 -0.134 0.000 2.684 296 G HA2 0.430 4.440 3.960 0.083 0.000 0.255 296 G HA3 0.430 4.440 3.960 0.083 0.000 0.255 296 G C -0.460 174.238 174.900 -0.336 0.000 1.219 296 G CA 0.166 45.196 45.100 -0.117 0.000 0.901 296 G HN 0.693 nan 8.290 nan 0.000 0.548 297 I N -1.019 119.381 120.570 -0.284 0.000 2.753 297 I HA 0.564 4.784 4.170 0.083 0.000 0.291 297 I C -0.623 175.384 176.117 -0.184 0.000 1.425 297 I CA -0.863 60.237 61.300 -0.334 0.000 1.039 297 I CB 1.877 39.750 38.000 -0.211 0.000 1.349 297 I HN 0.739 nan 8.210 nan 0.000 0.430 298 A N 5.979 128.705 122.820 -0.157 0.000 2.304 298 A HA 0.520 4.889 4.320 0.083 0.000 0.323 298 A C 0.040 177.608 177.584 -0.026 0.000 1.195 298 A CA -0.510 51.510 52.037 -0.030 0.000 0.826 298 A CB 1.401 20.440 19.000 0.065 0.000 1.184 298 A HN 0.840 nan 8.150 nan 0.000 0.496 299 L N 2.226 123.452 121.223 0.006 0.000 2.044 299 L HA 0.112 4.501 4.340 0.083 0.000 0.205 299 L C 0.625 177.550 176.870 0.092 0.000 1.075 299 L CA 2.298 57.185 54.840 0.080 0.000 0.747 299 L CB -0.559 41.635 42.059 0.225 0.000 0.903 299 L HN 0.971 nan 8.230 nan 0.000 0.435 300 N N -4.296 114.475 118.700 0.118 0.000 3.243 300 N HA 0.175 4.965 4.740 0.083 0.000 0.280 300 N C -0.000 175.555 175.510 0.076 0.000 1.545 300 N CA -0.290 52.813 53.050 0.089 0.000 0.854 300 N CB -0.220 38.321 38.487 0.090 0.000 1.612 300 N HN -0.246 nan 8.380 nan 0.000 0.577 301 D N -0.800 119.628 120.400 0.046 0.000 2.265 301 D HA -0.093 4.597 4.640 0.083 0.000 0.208 301 D C 0.036 176.342 176.300 0.010 0.000 0.977 301 D CA 1.129 55.135 54.000 0.011 0.000 0.871 301 D CB -0.209 40.592 40.800 0.002 0.000 0.925 301 D HN 0.482 nan 8.370 nan 0.000 0.485 302 N N -0.915 117.826 118.700 0.067 0.000 2.187 302 N HA 0.026 4.816 4.740 0.083 0.000 0.212 302 N C -0.626 175.014 175.510 0.217 0.000 1.152 302 N CA -0.123 52.983 53.050 0.093 0.000 0.872 302 N CB 1.270 39.798 38.487 0.067 0.000 1.025 302 N HN 0.014 nan 8.380 nan 0.000 0.514 303 F N 2.047 121.995 119.950 -0.002 0.000 2.653 303 F HA 0.326 4.897 4.527 0.074 0.000 0.327 303 F C -1.005 174.808 175.800 0.021 0.000 1.195 303 F CA -1.221 56.785 58.000 0.010 0.000 0.993 303 F CB 0.977 39.982 39.000 0.008 0.000 1.259 303 F HN -0.248 nan 8.300 nan 0.000 0.478 304 V N 2.554 122.302 119.914 -0.276 0.000 2.932 304 V HA 0.608 4.778 4.120 0.083 0.000 0.307 304 V C -1.480 174.485 176.094 -0.215 0.000 1.147 304 V CA -1.061 61.133 62.300 -0.178 0.000 0.951 304 V CB 1.907 33.736 31.823 0.010 0.000 1.031 304 V HN 0.749 nan 8.190 nan 0.000 0.426 305 K N 3.630 123.937 120.400 -0.156 0.000 2.240 305 K HA 0.771 5.141 4.320 0.083 0.000 0.271 305 K C -1.356 175.244 176.600 -0.000 0.000 1.018 305 K CA -0.666 55.552 56.287 -0.116 0.000 0.874 305 K CB 1.333 33.745 32.500 -0.148 0.000 1.098 305 K HN 0.842 nan 8.250 nan 0.000 0.458 306 L N 3.741 124.980 121.223 0.026 0.000 2.333 306 L HA 0.610 4.999 4.340 0.083 0.000 0.269 306 L C -0.847 176.000 176.870 -0.039 0.000 1.010 306 L CA -1.332 53.564 54.840 0.093 0.000 0.818 306 L CB 2.111 44.313 42.059 0.238 0.000 1.306 306 L HN 0.308 nan 8.230 nan 0.000 0.430 307 V N 0.858 120.664 119.914 -0.179 0.000 2.638 307 V HA 0.624 4.794 4.120 0.083 0.000 0.306 307 V C -0.570 175.317 176.094 -0.345 0.000 1.052 307 V CA -0.439 61.686 62.300 -0.293 0.000 0.885 307 V CB 1.931 33.549 31.823 -0.341 0.000 0.999 307 V HN 0.769 nan 8.190 nan 0.000 0.424 308 S N 3.139 118.655 115.700 -0.306 0.000 2.543 308 S HA 0.680 5.200 4.470 0.083 0.000 0.271 308 S C -1.845 172.612 174.600 -0.239 0.000 1.148 308 S CA -0.528 57.560 58.200 -0.186 0.000 0.914 308 S CB 0.938 64.154 63.200 0.026 0.000 1.096 308 S HN 0.546 nan 8.310 nan 0.000 0.471 309 W N 3.936 125.118 121.300 -0.197 0.000 2.448 309 W HA 0.671 5.385 4.660 0.090 0.000 0.339 309 W C -0.554 175.920 176.519 -0.075 0.000 1.124 309 W CA -0.335 56.845 57.345 -0.275 0.000 1.262 309 W CB 0.946 29.855 29.460 -0.918 0.000 1.251 309 W HN 0.662 nan 8.180 nan 0.000 0.597 310 Y N -0.502 119.829 120.300 0.052 0.000 2.482 310 Y HA 0.292 4.890 4.550 0.079 0.000 0.334 310 Y C -0.989 174.963 175.900 0.088 0.000 1.091 310 Y CA -2.292 55.834 58.100 0.043 0.000 1.027 310 Y CB 0.722 39.202 38.460 0.033 0.000 1.306 310 Y HN 0.341 nan 8.280 nan 0.000 0.446 311 D N 4.061 124.542 120.400 0.134 0.000 2.435 311 D HA 0.023 4.712 4.640 0.083 0.000 0.230 311 D C 0.860 177.239 176.300 0.132 0.000 1.215 311 D CA 0.156 54.212 54.000 0.092 0.000 0.947 311 D CB 0.259 41.155 40.800 0.160 0.000 1.048 311 D HN 0.815 nan 8.370 nan 0.000 0.512 312 N N 3.202 121.910 118.700 0.013 0.000 2.247 312 N HA -0.245 4.545 4.740 0.083 0.000 0.189 312 N C 0.829 176.445 175.510 0.176 0.000 1.009 312 N CA 1.116 54.257 53.050 0.153 0.000 0.872 312 N CB 0.048 38.533 38.487 -0.002 0.000 0.980 312 N HN 0.560 nan 8.380 nan 0.000 0.436 313 E N 0.308 120.599 120.200 0.152 0.000 2.024 313 E HA -0.021 4.379 4.350 0.083 0.000 0.190 313 E C 1.844 178.540 176.600 0.159 0.000 0.974 313 E CA 1.475 57.976 56.400 0.168 0.000 0.810 313 E CB -0.098 29.732 29.700 0.218 0.000 0.775 313 E HN 0.329 nan 8.360 nan 0.000 0.453 314 T N 0.309 114.929 114.554 0.109 0.000 2.812 314 T HA -0.064 4.335 4.350 0.083 0.000 0.264 314 T C 1.857 176.610 174.700 0.089 0.000 1.042 314 T CA 1.081 63.203 62.100 0.035 0.000 1.140 314 T CB -0.474 68.377 68.868 -0.027 0.000 0.870 314 T HN 0.321 nan 8.240 nan 0.000 0.445 315 G N -0.013 108.873 108.800 0.144 0.000 2.404 315 G HA2 -0.223 3.787 3.960 0.083 0.000 0.215 315 G HA3 -0.223 3.787 3.960 0.083 0.000 0.215 315 G C 1.377 176.364 174.900 0.144 0.000 1.174 315 G CA 0.627 45.811 45.100 0.139 0.000 0.780 315 G HN 0.498 nan 8.290 nan 0.000 0.537 316 Y N 2.057 122.414 120.300 0.095 0.000 2.097 316 Y HA -0.169 4.431 4.550 0.084 0.000 0.282 316 Y C 3.196 179.138 175.900 0.070 0.000 1.152 316 Y CA 2.028 60.181 58.100 0.087 0.000 1.136 316 Y CB -0.272 38.255 38.460 0.112 0.000 0.975 316 Y HN 0.230 nan 8.280 nan 0.000 0.498 317 S N 0.564 116.383 115.700 0.198 0.000 2.387 317 S HA -0.237 4.283 4.470 0.083 0.000 0.230 317 S C 1.767 176.365 174.600 -0.003 0.000 1.035 317 S CA 1.439 59.694 58.200 0.092 0.000 1.014 317 S CB -0.447 62.814 63.200 0.101 0.000 0.836 317 S HN 0.568 nan 8.310 nan 0.000 0.466 318 N N 0.592 119.293 118.700 0.000 0.000 2.244 318 N HA -0.018 4.771 4.740 0.083 0.000 0.183 318 N C 1.389 176.879 175.510 -0.035 0.000 1.016 318 N CA 0.911 53.953 53.050 -0.013 0.000 0.866 318 N CB -0.048 38.439 38.487 0.001 0.000 0.980 318 N HN 0.189 nan 8.380 nan 0.000 0.430 319 K N 0.548 120.902 120.400 -0.076 0.000 2.305 319 K HA 0.111 4.480 4.320 0.083 0.000 0.199 319 K C 1.896 178.464 176.600 -0.053 0.000 1.047 319 K CA 0.053 56.300 56.287 -0.066 0.000 0.976 319 K CB -0.363 32.063 32.500 -0.122 0.000 0.765 319 K HN -0.064 nan 8.250 nan 0.000 0.474 320 V N 0.950 120.756 119.914 -0.181 0.000 2.343 320 V HA -0.216 3.953 4.120 0.083 0.000 0.247 320 V C 2.008 178.059 176.094 -0.073 0.000 1.051 320 V CA 1.541 63.747 62.300 -0.157 0.000 1.036 320 V CB -0.381 31.345 31.823 -0.161 0.000 0.654 320 V HN 0.194 nan 8.190 nan 0.000 0.451 321 L N -0.378 120.817 121.223 -0.048 0.000 2.093 321 L HA -0.136 4.253 4.340 0.083 0.000 0.208 321 L C 2.290 179.152 176.870 -0.013 0.000 1.085 321 L CA 1.330 56.148 54.840 -0.036 0.000 0.755 321 L CB -0.699 41.342 42.059 -0.030 0.000 0.904 321 L HN 0.300 nan 8.230 nan 0.000 0.435 322 D N -0.053 120.370 120.400 0.038 0.000 2.144 322 D HA -0.176 4.513 4.640 0.083 0.000 0.199 322 D C 2.028 178.428 176.300 0.167 0.000 0.984 322 D CA 1.006 55.089 54.000 0.138 0.000 0.834 322 D CB -0.077 40.839 40.800 0.193 0.000 0.955 322 D HN 0.107 nan 8.370 nan 0.000 0.465 323 L N 0.639 121.896 121.223 0.057 0.000 2.044 323 L HA -0.002 4.387 4.340 0.083 0.000 0.205 323 L C 2.066 178.729 176.870 -0.344 0.000 1.075 323 L CA 1.168 55.788 54.840 -0.367 0.000 0.747 323 L CB -0.588 41.294 42.059 -0.296 0.000 0.903 323 L HN -0.012 nan 8.230 nan 0.000 0.435 324 I N -0.281 120.168 120.570 -0.201 0.000 2.118 324 I HA -0.375 3.845 4.170 0.083 0.000 0.241 324 I C 2.620 178.636 176.117 -0.168 0.000 1.070 324 I CA 1.437 62.625 61.300 -0.186 0.000 1.327 324 I CB -0.730 37.192 38.000 -0.130 0.000 1.034 324 I HN 0.362 nan 8.210 nan 0.000 0.405 325 A N 0.099 122.855 122.820 -0.107 0.000 1.892 325 A HA -0.357 4.012 4.320 0.083 0.000 0.218 325 A C 2.185 179.709 177.584 -0.100 0.000 1.188 325 A CA 2.526 54.517 52.037 -0.077 0.000 0.631 325 A CB -1.237 17.750 19.000 -0.021 0.000 0.822 325 A HN 0.601 nan 8.150 nan 0.000 0.447 326 H N 0.392 119.324 119.070 -0.229 0.000 2.321 326 H HA -0.068 4.538 4.556 0.083 0.000 0.300 326 H C 1.830 176.945 175.328 -0.355 0.000 1.087 326 H CA 1.970 57.851 56.048 -0.278 0.000 1.319 326 H CB -0.273 29.234 29.762 -0.425 0.000 1.379 326 H HN 0.572 nan 8.280 nan 0.000 0.501 327 I N -1.777 118.535 120.570 -0.430 0.000 3.001 327 I HA -0.052 4.167 4.170 0.083 0.000 0.268 327 I C 1.413 177.411 176.117 -0.199 0.000 1.267 327 I CA 1.216 62.193 61.300 -0.538 0.000 1.472 327 I CB -0.080 37.402 38.000 -0.862 0.000 1.089 327 I HN 0.093 nan 8.210 nan 0.000 0.468 328 S N 0.525 116.116 115.700 -0.182 0.000 2.458 328 S HA 0.094 4.613 4.470 0.083 0.000 0.223 328 S C 1.011 175.547 174.600 -0.105 0.000 1.019 328 S CA -0.003 58.128 58.200 -0.114 0.000 0.937 328 S CB -0.097 63.040 63.200 -0.105 0.000 0.788 328 S HN 0.405 nan 8.310 nan 0.000 0.511 329 K N 0.000 120.310 120.400 -0.150 0.000 2.780 329 K HA 0.000 4.370 4.320 0.083 0.000 0.191 329 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 329 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543