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 1dt5_1_G DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.706 176.600 0.176 0.000 1.382 1 E CA 0.000 56.478 56.400 0.130 0.000 0.976 1 E CB 0.000 29.788 29.700 0.147 0.000 0.812 2 V N 0.283 120.308 119.914 0.185 0.000 3.001 2 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 2 V C 0.526 176.677 176.094 0.094 0.000 1.099 2 V CA -0.393 62.016 62.300 0.181 0.000 0.989 2 V CB 1.815 33.776 31.823 0.229 0.000 1.040 2 V HN 0.211 nan 8.190 nan 0.000 0.434 3 S N 1.533 117.265 115.700 0.052 0.000 2.580 3 S HA 0.096 4.566 4.470 -0.000 0.000 0.266 3 S C 0.926 175.534 174.600 0.013 0.000 1.354 3 S CA 0.930 59.141 58.200 0.019 0.000 1.008 3 S CB 0.934 64.137 63.200 0.005 0.000 0.898 3 S HN 1.111 nan 8.310 nan 0.000 0.555 4 Q N 0.507 120.309 119.800 0.002 0.000 2.123 4 Q HA -0.125 4.214 4.340 -0.000 0.000 0.199 4 Q C 1.692 177.715 176.000 0.038 0.000 0.966 4 Q CA 2.160 57.975 55.803 0.020 0.000 0.845 4 Q CB -0.504 28.224 28.738 -0.017 0.000 0.907 4 Q HN 0.909 nan 8.270 nan 0.000 0.439 5 D N -0.694 119.695 120.400 -0.019 0.000 2.144 5 D HA -0.164 4.475 4.640 -0.000 0.000 0.200 5 D C 1.730 177.947 176.300 -0.137 0.000 0.978 5 D CA 0.912 54.878 54.000 -0.056 0.000 0.833 5 D CB 0.164 40.935 40.800 -0.049 0.000 0.961 5 D HN 0.351 nan 8.370 nan 0.000 0.470 6 L N 0.389 121.495 121.223 -0.194 0.000 2.056 6 L HA -0.065 4.274 4.340 -0.000 0.000 0.207 6 L C 2.228 178.694 176.870 -0.674 0.000 1.078 6 L CA 1.304 55.850 54.840 -0.490 0.000 0.749 6 L CB -1.249 40.498 42.059 -0.519 0.000 0.901 6 L HN 0.058 nan 8.230 nan 0.000 0.433 7 F N 0.471 120.173 119.950 -0.412 0.000 2.069 7 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 7 F C 2.300 177.966 175.800 -0.223 0.000 1.113 7 F CA 1.946 59.828 58.000 -0.197 0.000 1.214 7 F CB -0.425 38.559 39.000 -0.027 0.000 0.978 7 F HN 0.224 nan 8.300 nan 0.000 0.474 8 N N 0.490 119.117 118.700 -0.122 0.000 2.223 8 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 8 N C 1.772 177.039 175.510 -0.404 0.000 1.016 8 N CA 1.522 54.410 53.050 -0.269 0.000 0.863 8 N CB -0.486 37.938 38.487 -0.104 0.000 0.983 8 N HN 0.581 nan 8.380 nan 0.000 0.429 9 Q N -0.490 119.100 119.800 -0.349 0.000 2.079 9 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 9 Q C 1.568 177.392 176.000 -0.293 0.000 0.974 9 Q CA 0.797 56.396 55.803 -0.341 0.000 0.840 9 Q CB -0.141 28.516 28.738 -0.135 0.000 0.898 9 Q HN 0.262 nan 8.270 nan 0.000 0.430 10 F N 1.584 121.314 119.950 -0.367 0.000 2.095 10 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 10 F C 2.198 177.550 175.800 -0.746 0.000 1.104 10 F CA 1.328 59.152 58.000 -0.294 0.000 1.232 10 F CB -1.170 37.736 39.000 -0.157 0.000 0.987 10 F HN 0.174 nan 8.300 nan 0.000 0.475 11 N N 0.600 118.659 118.700 -1.069 0.000 2.120 11 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 11 N C 1.787 176.858 175.510 -0.732 0.000 1.024 11 N CA 0.932 53.229 53.050 -1.255 0.000 0.852 11 N CB -0.382 37.399 38.487 -1.178 0.000 1.003 11 N HN 0.170 nan 8.380 nan 0.000 0.424 12 L N -0.649 120.181 121.223 -0.654 0.000 2.046 12 L HA 0.053 4.392 4.340 -0.000 0.000 0.208 12 L C 1.416 177.942 176.870 -0.574 0.000 1.077 12 L CA 1.661 56.105 54.840 -0.659 0.000 0.747 12 L CB -0.788 40.783 42.059 -0.813 0.000 0.896 12 L HN 0.131 nan 8.230 nan 0.000 0.432 13 F N -0.506 119.302 119.950 -0.236 0.000 2.615 13 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 13 F C 2.396 178.094 175.800 -0.170 0.000 1.124 13 F CA 0.580 58.533 58.000 -0.078 0.000 1.451 13 F CB -1.233 37.609 39.000 -0.264 0.000 1.103 13 F HN 0.151 nan 8.300 nan 0.000 0.569 14 A N 0.092 122.678 122.820 -0.390 0.000 1.908 14 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 14 A C 2.167 179.483 177.584 -0.447 0.000 1.181 14 A CA 1.662 53.165 52.037 -0.891 0.000 0.627 14 A CB -0.676 17.885 19.000 -0.731 0.000 0.818 14 A HN 0.440 nan 8.150 nan 0.000 0.445 15 Q N -2.024 117.565 119.800 -0.351 0.000 2.172 15 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 15 Q C 1.848 177.736 176.000 -0.186 0.000 0.964 15 Q CA 1.360 56.987 55.803 -0.293 0.000 0.855 15 Q CB -0.283 28.239 28.738 -0.360 0.000 0.918 15 Q HN 0.803 nan 8.270 nan 0.000 0.444 16 Y N 0.919 121.165 120.300 -0.089 0.000 2.224 16 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 16 Y C 2.632 178.544 175.900 0.021 0.000 1.146 16 Y CA 1.260 59.401 58.100 0.069 0.000 1.182 16 Y CB -0.046 38.507 38.460 0.154 0.000 0.983 16 Y HN 0.026 nan 8.280 nan 0.000 0.524 17 S N -0.388 115.383 115.700 0.119 0.000 2.368 17 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 17 S C 2.347 176.997 174.600 0.083 0.000 1.029 17 S CA 0.999 59.237 58.200 0.065 0.000 0.988 17 S CB -0.650 62.569 63.200 0.032 0.000 0.838 17 S HN 0.515 nan 8.310 nan 0.000 0.462 18 A N 1.637 124.449 122.820 -0.013 0.000 1.933 18 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 18 A C 2.345 180.008 177.584 0.131 0.000 1.175 18 A CA 1.657 53.703 52.037 0.016 0.000 0.628 18 A CB -1.076 17.841 19.000 -0.138 0.000 0.814 18 A HN 0.514 nan 8.150 nan 0.000 0.444 19 A N -0.181 122.705 122.820 0.110 0.000 2.024 19 A HA 0.130 4.449 4.320 -0.000 0.000 0.220 19 A C 2.317 180.079 177.584 0.297 0.000 1.164 19 A CA 1.908 54.060 52.037 0.192 0.000 0.643 19 A CB -0.800 18.339 19.000 0.233 0.000 0.806 19 A HN 1.119 nan 8.150 nan 0.000 0.451 20 A N -2.061 120.880 122.820 0.202 0.000 2.209 20 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 20 A C 1.782 179.288 177.584 -0.130 0.000 1.158 20 A CA 0.877 52.922 52.037 0.013 0.000 0.742 20 A CB -0.665 18.159 19.000 -0.293 0.000 0.790 20 A HN 0.600 nan 8.150 nan 0.000 0.472 21 Y N -0.482 119.826 120.300 0.013 0.000 2.395 21 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 21 Y C 1.368 177.270 175.900 0.003 0.000 1.123 21 Y CA -0.092 58.005 58.100 -0.005 0.000 1.227 21 Y CB -0.536 37.908 38.460 -0.027 0.000 1.012 21 Y HN 0.235 nan 8.280 nan 0.000 0.552 22 c N 1.597 120.284 118.600 0.145 0.000 2.648 22 c HA 0.109 4.679 4.570 -0.000 0.000 0.406 22 c C 2.291 176.408 174.090 0.045 0.000 1.406 22 c CA -0.056 56.322 56.329 0.082 0.000 1.610 22 c CB -0.170 42.378 42.510 0.064 0.000 2.451 22 c HN 0.771 nan 8.230 nan 0.000 0.608 23 G N 3.141 111.955 108.800 0.023 0.000 2.503 23 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.221 23 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.221 23 G C 1.656 176.531 174.900 -0.040 0.000 1.131 23 G CA 1.171 46.264 45.100 -0.012 0.000 0.756 23 G HN 0.884 nan 8.290 nan 0.000 0.572 24 K N 0.528 120.909 120.400 -0.032 0.000 2.113 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 24 K C 1.740 178.270 176.600 -0.117 0.000 1.047 24 K CA 1.626 57.874 56.287 -0.066 0.000 0.928 24 K CB -0.232 32.249 32.500 -0.032 0.000 0.716 24 K HN 0.192 nan 8.250 nan 0.000 0.446 25 N N 0.784 119.483 118.700 -0.003 0.000 2.521 25 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 25 N C -0.000 175.507 175.510 -0.004 0.000 1.146 25 N CA 0.816 53.943 53.050 0.129 0.000 0.893 25 N CB 0.022 38.670 38.487 0.269 0.000 0.975 25 N HN 0.505 nan 8.380 nan 0.000 0.451 26 N N -0.620 117.998 118.700 -0.137 0.000 2.250 26 N HA 0.068 4.807 4.740 -0.000 0.000 0.190 26 N C -0.724 174.632 175.510 -0.257 0.000 1.116 26 N CA 0.104 53.032 53.050 -0.203 0.000 0.881 26 N CB 0.790 39.173 38.487 -0.174 0.000 1.006 26 N HN -0.082 nan 8.380 nan 0.000 0.491 27 D N 0.635 120.868 120.400 -0.278 0.000 2.714 27 D HA 0.351 4.990 4.640 -0.000 0.000 0.264 27 D C -1.246 174.859 176.300 -0.325 0.000 1.231 27 D CA 0.014 53.859 54.000 -0.260 0.000 0.802 27 D CB 0.964 41.672 40.800 -0.154 0.000 1.319 27 D HN 0.163 nan 8.370 nan 0.000 0.528 28 A N 1.440 123.939 122.820 -0.535 0.000 2.401 28 A HA 0.818 5.138 4.320 -0.000 0.000 0.310 28 A C -2.673 174.644 177.584 -0.446 0.000 1.075 28 A CA -1.532 50.148 52.037 -0.596 0.000 0.746 28 A CB 1.392 19.728 19.000 -1.107 0.000 1.277 28 A HN 0.004 nan 8.150 nan 0.000 0.425 29 P HA 0.376 nan 4.420 nan 0.000 0.271 29 P C -0.010 177.281 177.300 -0.015 0.000 1.220 29 P CA 0.135 63.178 63.100 -0.095 0.000 0.768 29 P CB 0.876 32.544 31.700 -0.053 0.000 0.848 30 A N 3.284 126.136 122.820 0.054 0.000 2.531 30 A HA 0.403 4.723 4.320 -0.000 0.000 0.236 30 A C 1.592 179.250 177.584 0.123 0.000 1.062 30 A CA 0.884 53.008 52.037 0.146 0.000 0.760 30 A CB -1.141 17.948 19.000 0.148 0.000 0.995 30 A HN 0.887 nan 8.150 nan 0.000 0.501 31 G N 1.373 110.260 108.800 0.145 0.000 2.213 31 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.236 31 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.236 31 G C 0.545 175.501 174.900 0.094 0.000 0.991 31 G CA 0.529 45.687 45.100 0.097 0.000 0.629 31 G HN 1.162 nan 8.290 nan 0.000 0.517 32 T N 1.568 116.212 114.554 0.149 0.000 2.899 32 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 32 T C 0.672 175.472 174.700 0.168 0.000 1.004 32 T CA 0.135 62.324 62.100 0.150 0.000 1.043 32 T CB 0.708 69.662 68.868 0.143 0.000 1.013 32 T HN 0.696 nan 8.240 nan 0.000 0.518 33 N N 0.909 119.658 118.700 0.082 0.000 2.513 33 N HA 0.374 5.114 4.740 -0.000 0.000 0.274 33 N C -0.753 174.731 175.510 -0.043 0.000 1.189 33 N CA -0.750 52.285 53.050 -0.025 0.000 0.975 33 N CB 0.794 39.253 38.487 -0.046 0.000 1.157 33 N HN 0.447 nan 8.380 nan 0.000 0.465 34 I N 1.244 121.638 120.570 -0.294 0.000 2.312 34 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 34 I C 0.269 176.255 176.117 -0.218 0.000 1.031 34 I CA -0.348 60.700 61.300 -0.419 0.000 1.293 34 I CB 0.674 38.233 38.000 -0.734 0.000 1.403 34 I HN 0.693 nan 8.210 nan 0.000 0.484 35 T N 2.028 116.518 114.554 -0.107 0.000 2.901 35 T HA 0.667 5.017 4.350 -0.000 0.000 0.293 35 T C -0.784 173.878 174.700 -0.063 0.000 1.084 35 T CA -0.740 61.305 62.100 -0.092 0.000 1.008 35 T CB 1.853 70.688 68.868 -0.056 0.000 1.170 35 T HN 0.530 nan 8.240 nan 0.000 0.509 36 c N 2.286 120.846 118.600 -0.067 0.000 2.482 36 c HA 0.750 5.320 4.570 -0.000 0.000 0.317 36 c C 1.005 175.071 174.090 -0.040 0.000 1.197 36 c CA -0.784 55.518 56.329 -0.045 0.000 1.432 36 c CB 0.894 43.368 42.510 -0.062 0.000 2.062 36 c HN 1.206 nan 8.230 nan 0.000 0.471 37 T N -0.488 114.052 114.554 -0.024 0.000 2.734 37 T HA 0.424 4.774 4.350 -0.000 0.000 0.314 37 T C 1.322 176.006 174.700 -0.027 0.000 1.057 37 T CA 0.709 62.796 62.100 -0.022 0.000 1.047 37 T CB 0.202 69.063 68.868 -0.011 0.000 0.991 37 T HN 2.224 nan 8.240 nan 0.000 0.540 38 G N 1.180 109.965 108.800 -0.024 0.000 2.233 38 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.270 38 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.270 38 G C 0.446 175.325 174.900 -0.035 0.000 1.011 38 G CA 0.825 45.911 45.100 -0.024 0.000 0.762 38 G HN 1.691 nan 8.290 nan 0.000 0.511 39 N N -2.280 116.392 118.700 -0.047 0.000 2.735 39 N HA -0.159 4.580 4.740 -0.000 0.000 0.248 39 N C 1.486 176.946 175.510 -0.084 0.000 1.083 39 N CA 2.083 55.096 53.050 -0.062 0.000 0.703 39 N CB -1.159 37.300 38.487 -0.046 0.000 1.005 39 N HN 1.537 nan 8.380 nan 0.000 0.550 40 A N -0.687 122.079 122.820 -0.090 0.000 2.016 40 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 40 A C 1.399 178.891 177.584 -0.155 0.000 1.162 40 A CA 1.194 53.161 52.037 -0.116 0.000 0.662 40 A CB -0.134 18.812 19.000 -0.091 0.000 0.812 40 A HN 1.179 nan 8.150 nan 0.000 0.450 41 c N -3.711 114.794 118.600 -0.159 0.000 3.482 41 c HA 0.529 5.099 4.570 -0.000 0.000 0.208 41 c C -1.744 172.213 174.090 -0.221 0.000 1.306 41 c CA -1.479 54.719 56.329 -0.218 0.000 1.254 41 c CB 0.436 42.806 42.510 -0.232 0.000 1.832 41 c HN 0.240 nan 8.230 nan 0.000 0.554 42 P HA -0.096 nan 4.420 nan 0.000 0.217 42 P C 1.612 178.793 177.300 -0.198 0.000 1.151 42 P CA 1.807 64.807 63.100 -0.167 0.000 0.828 42 P CB 0.290 31.910 31.700 -0.133 0.000 0.788 43 E N -0.142 119.912 120.200 -0.244 0.000 2.110 43 E HA -0.081 4.268 4.350 -0.000 0.000 0.193 43 E C 2.165 178.573 176.600 -0.321 0.000 0.988 43 E CA 0.838 57.075 56.400 -0.271 0.000 0.804 43 E CB -0.911 28.600 29.700 -0.315 0.000 0.745 43 E HN 0.120 nan 8.360 nan 0.000 0.458 44 V N 1.613 121.273 119.914 -0.424 0.000 2.307 44 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 44 V C 2.201 178.112 176.094 -0.305 0.000 1.045 44 V CA 1.768 63.762 62.300 -0.509 0.000 1.024 44 V CB -0.511 30.887 31.823 -0.708 0.000 0.651 44 V HN 0.230 nan 8.190 nan 0.000 0.449 45 E N 0.253 120.302 120.200 -0.251 0.000 2.085 45 E HA -0.309 4.040 4.350 -0.000 0.000 0.194 45 E C 2.239 178.753 176.600 -0.144 0.000 0.994 45 E CA 1.578 57.872 56.400 -0.177 0.000 0.801 45 E CB -0.207 29.404 29.700 -0.149 0.000 0.743 45 E HN 0.555 nan 8.360 nan 0.000 0.453 46 K N 0.967 121.278 120.400 -0.148 0.000 2.209 46 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 46 K C 0.570 177.104 176.600 -0.110 0.000 1.048 46 K CA 0.831 57.047 56.287 -0.118 0.000 0.940 46 K CB 0.073 32.502 32.500 -0.118 0.000 0.729 46 K HN 0.047 nan 8.250 nan 0.000 0.451 47 A N 1.075 123.820 122.820 -0.126 0.000 2.271 47 A HA 0.134 4.454 4.320 -0.000 0.000 0.288 47 A C -0.785 176.751 177.584 -0.081 0.000 1.094 47 A CA -0.413 51.567 52.037 -0.096 0.000 0.828 47 A CB 0.702 19.647 19.000 -0.091 0.000 1.091 47 A HN 0.363 nan 8.150 nan 0.000 0.493 48 D N 0.548 120.915 120.400 -0.055 0.000 2.551 48 D HA 0.440 5.080 4.640 -0.000 0.000 0.223 48 D C -0.008 176.264 176.300 -0.045 0.000 1.144 48 D CA 0.370 54.343 54.000 -0.044 0.000 1.025 48 D CB -0.246 40.542 40.800 -0.021 0.000 1.085 48 D HN 0.648 nan 8.370 nan 0.000 0.506 49 A N 2.798 125.570 122.820 -0.080 0.000 2.288 49 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 49 A C 0.229 177.710 177.584 -0.172 0.000 1.217 49 A CA -0.573 51.409 52.037 -0.091 0.000 0.840 49 A CB 0.870 19.829 19.000 -0.068 0.000 1.179 49 A HN 0.492 nan 8.150 nan 0.000 0.504 50 T N -1.062 113.396 114.554 -0.160 0.000 2.901 50 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 50 T C -0.547 174.012 174.700 -0.236 0.000 1.084 50 T CA -0.606 61.387 62.100 -0.179 0.000 1.008 50 T CB 0.711 69.560 68.868 -0.032 0.000 1.170 50 T HN 0.231 nan 8.240 nan 0.000 0.509 51 F N 1.472 121.386 119.950 -0.061 0.000 2.506 51 F HA 0.337 4.864 4.527 -0.000 0.000 0.371 51 F C 1.349 177.181 175.800 0.052 0.000 1.078 51 F CA -0.628 57.353 58.000 -0.033 0.000 1.195 51 F CB 0.319 39.283 39.000 -0.060 0.000 1.099 51 F HN 0.445 nan 8.300 nan 0.000 0.548 52 L N 2.964 124.341 121.223 0.257 0.000 2.200 52 L HA 0.053 4.393 4.340 -0.000 0.000 0.200 52 L C -0.504 176.584 176.870 0.362 0.000 1.072 52 L CA 0.460 55.448 54.840 0.246 0.000 0.787 52 L CB 0.142 42.318 42.059 0.194 0.000 0.957 52 L HN 0.508 nan 8.230 nan 0.000 0.459 53 Y N -1.110 119.347 120.300 0.262 0.000 2.562 53 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 53 Y C -0.932 175.200 175.900 0.386 0.000 1.045 53 Y CA -1.396 56.864 58.100 0.266 0.000 1.028 53 Y CB 2.106 40.697 38.460 0.218 0.000 1.297 53 Y HN -0.306 nan 8.280 nan 0.000 0.463 54 S N 5.051 120.513 115.700 -0.397 0.000 2.538 54 S HA 0.847 5.316 4.470 -0.000 0.000 0.288 54 S C -1.796 172.511 174.600 -0.488 0.000 1.108 54 S CA -0.485 57.523 58.200 -0.321 0.000 0.971 54 S CB 0.403 63.381 63.200 -0.370 0.000 1.041 54 S HN 0.531 nan 8.310 nan 0.000 0.483 55 F N 1.202 120.916 119.950 -0.394 0.000 2.608 55 F HA 0.803 5.330 4.527 -0.000 0.000 0.309 55 F C -0.766 174.956 175.800 -0.130 0.000 1.103 55 F CA -0.869 56.953 58.000 -0.296 0.000 0.954 55 F CB 1.353 40.207 39.000 -0.243 0.000 1.267 55 F HN 0.475 nan 8.300 nan 0.000 0.444 56 E N 1.541 121.763 120.200 0.036 0.000 2.275 56 E HA 0.341 4.690 4.350 -0.000 0.000 0.270 56 E C -1.343 175.298 176.600 0.068 0.000 0.882 56 E CA -0.581 55.821 56.400 0.003 0.000 0.758 56 E CB 1.227 30.900 29.700 -0.045 0.000 1.195 56 E HN 0.706 nan 8.360 nan 0.000 0.419 57 D N 1.717 122.162 120.400 0.075 0.000 2.697 57 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 57 D C -0.977 175.384 176.300 0.101 0.000 1.152 57 D CA 0.942 54.991 54.000 0.081 0.000 0.666 57 D CB -1.174 39.658 40.800 0.053 0.000 1.037 57 D HN 0.191 nan 8.370 nan 0.000 0.423 58 S N -0.999 114.790 115.700 0.147 0.000 2.586 58 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 58 S C 1.342 176.004 174.600 0.102 0.000 1.281 58 S CA 0.247 58.529 58.200 0.137 0.000 1.035 58 S CB 1.588 64.901 63.200 0.187 0.000 0.962 58 S HN 0.689 nan 8.310 nan 0.000 0.512 59 G N 2.394 111.232 108.800 0.063 0.000 2.602 59 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.317 59 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.317 59 G C 0.987 175.923 174.900 0.059 0.000 1.327 59 G CA 0.303 45.427 45.100 0.041 0.000 0.971 59 G HN 0.778 nan 8.290 nan 0.000 0.540 60 V N 0.971 120.920 119.914 0.059 0.000 2.453 60 V HA 0.185 4.305 4.120 -0.000 0.000 0.247 60 V C 2.579 178.736 176.094 0.104 0.000 1.048 60 V CA 2.743 65.086 62.300 0.072 0.000 1.049 60 V CB -0.267 31.592 31.823 0.060 0.000 0.672 60 V HN 1.408 nan 8.190 nan 0.000 0.457 61 G N -1.091 107.790 108.800 0.134 0.000 3.936 61 G HA2 0.243 4.203 3.960 -0.000 0.000 0.296 61 G HA3 0.243 4.203 3.960 -0.000 0.000 0.296 61 G C -0.254 174.734 174.900 0.146 0.000 1.121 61 G CA -0.107 45.091 45.100 0.162 0.000 0.899 61 G HN 0.428 nan 8.290 nan 0.000 0.542 62 D N 0.024 120.499 120.400 0.125 0.000 2.697 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.238 62 D C 0.798 177.181 176.300 0.138 0.000 1.152 62 D CA 0.530 54.598 54.000 0.114 0.000 0.666 62 D CB -1.623 39.232 40.800 0.090 0.000 1.037 62 D HN 0.252 nan 8.370 nan 0.000 0.423 63 V N 0.420 120.450 119.914 0.194 0.000 2.493 63 V HA 0.169 4.289 4.120 -0.000 0.000 0.292 63 V C 1.181 177.478 176.094 0.339 0.000 1.016 63 V CA 0.594 63.072 62.300 0.298 0.000 1.097 63 V CB 1.056 33.100 31.823 0.369 0.000 0.947 63 V HN 0.236 nan 8.190 nan 0.000 0.479 64 T N 3.628 118.310 114.554 0.213 0.000 2.876 64 T HA 0.842 5.191 4.350 -0.000 0.000 0.289 64 T C 0.341 174.819 174.700 -0.370 0.000 1.014 64 T CA 0.167 62.228 62.100 -0.064 0.000 0.986 64 T CB 1.970 70.779 68.868 -0.099 0.000 1.021 64 T HN 1.177 nan 8.240 nan 0.000 0.458 65 G N 1.418 109.582 108.800 -1.060 0.000 2.399 65 G HA2 0.535 4.495 3.960 -0.000 0.000 0.256 65 G HA3 0.535 4.495 3.960 -0.000 0.000 0.256 65 G C -2.256 171.907 174.900 -1.229 0.000 1.236 65 G CA -0.568 43.869 45.100 -1.106 0.000 0.914 65 G HN 0.997 nan 8.290 nan 0.000 0.482 66 F N -1.721 117.789 119.950 -0.734 0.000 2.703 66 F HA 0.804 5.331 4.527 -0.001 0.000 0.308 66 F C -1.820 174.009 175.800 0.048 0.000 1.126 66 F CA -1.488 56.386 58.000 -0.210 0.000 0.959 66 F CB 1.637 40.678 39.000 0.067 0.000 1.297 66 F HN 0.705 nan 8.300 nan 0.000 0.441 67 L N 3.140 124.674 121.223 0.518 0.000 2.316 67 L HA 0.932 5.272 4.340 -0.000 0.000 0.280 67 L C -0.695 176.376 176.870 0.335 0.000 1.006 67 L CA -0.528 54.521 54.840 0.348 0.000 0.836 67 L CB 0.684 42.932 42.059 0.314 0.000 1.221 67 L HN 1.081 nan 8.230 nan 0.000 0.418 68 A N 4.405 127.394 122.820 0.281 0.000 2.299 68 A HA 0.789 5.109 4.320 -0.000 0.000 0.332 68 A C -1.385 176.236 177.584 0.061 0.000 1.131 68 A CA -0.632 51.479 52.037 0.122 0.000 0.844 68 A CB 1.213 20.312 19.000 0.164 0.000 1.251 68 A HN 0.679 nan 8.150 nan 0.000 0.486 69 L N 1.122 122.352 121.223 0.012 0.000 2.313 69 L HA 0.586 4.926 4.340 -0.000 0.000 0.283 69 L C -1.167 175.719 176.870 0.027 0.000 1.013 69 L CA -0.098 54.745 54.840 0.006 0.000 0.816 69 L CB 1.565 43.600 42.059 -0.040 0.000 1.236 69 L HN 0.678 nan 8.230 nan 0.000 0.419 70 D N 3.275 123.706 120.400 0.050 0.000 2.440 70 D HA 0.260 4.900 4.640 -0.000 0.000 0.252 70 D C 0.045 176.317 176.300 -0.047 0.000 1.180 70 D CA -0.195 53.815 54.000 0.017 0.000 0.894 70 D CB 0.891 41.721 40.800 0.049 0.000 1.111 70 D HN 0.518 nan 8.370 nan 0.000 0.544 71 N N 1.502 120.207 118.700 0.007 0.000 2.300 71 N HA -0.085 4.655 4.740 -0.000 0.000 0.179 71 N C 1.362 176.825 175.510 -0.078 0.000 1.016 71 N CA 0.840 53.902 53.050 0.019 0.000 0.876 71 N CB 0.229 38.774 38.487 0.096 0.000 0.979 71 N HN 0.409 nan 8.380 nan 0.000 0.432 72 T N 1.863 116.376 114.554 -0.068 0.000 2.708 72 T HA -0.042 4.307 4.350 -0.000 0.000 0.266 72 T C 1.399 176.032 174.700 -0.113 0.000 1.037 72 T CA 1.045 63.099 62.100 -0.075 0.000 1.146 72 T CB -0.069 68.757 68.868 -0.071 0.000 0.865 72 T HN 0.313 nan 8.240 nan 0.000 0.435 73 N N 0.574 119.192 118.700 -0.136 0.000 2.299 73 N HA 0.088 4.827 4.740 -0.000 0.000 0.187 73 N C -0.235 175.126 175.510 -0.248 0.000 1.099 73 N CA 0.143 53.103 53.050 -0.150 0.000 0.867 73 N CB 0.293 38.713 38.487 -0.111 0.000 0.974 73 N HN 0.418 nan 8.380 nan 0.000 0.477 74 K N 0.717 120.844 120.400 -0.455 0.000 3.353 74 K HA -0.125 4.194 4.320 -0.000 0.000 0.272 74 K C -1.095 175.088 176.600 -0.695 0.000 1.071 74 K CA 0.428 56.089 56.287 -1.042 0.000 0.789 74 K CB -1.559 30.515 32.500 -0.711 0.000 1.325 74 K HN 0.226 nan 8.250 nan 0.000 0.464 75 L N 0.935 121.929 121.223 -0.381 0.000 2.370 75 L HA 0.606 4.945 4.340 -0.000 0.000 0.266 75 L C 0.161 177.086 176.870 0.092 0.000 1.002 75 L CA -1.130 53.677 54.840 -0.054 0.000 0.818 75 L CB 1.936 44.003 42.059 0.013 0.000 1.325 75 L HN 0.080 nan 8.230 nan 0.000 0.418 76 I N 2.760 123.406 120.570 0.127 0.000 2.330 76 I HA 0.305 4.474 4.170 -0.000 0.000 0.286 76 I C -0.677 175.486 176.117 0.077 0.000 1.025 76 I CA -0.545 60.823 61.300 0.113 0.000 1.197 76 I CB 1.626 39.703 38.000 0.128 0.000 1.358 76 I HN 0.174 nan 8.210 nan 0.000 0.467 77 V N 7.367 127.289 119.914 0.012 0.000 2.357 77 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 77 V C -0.249 175.823 176.094 -0.036 0.000 1.018 77 V CA -0.667 61.592 62.300 -0.068 0.000 0.841 77 V CB 1.754 33.351 31.823 -0.377 0.000 0.991 77 V HN 0.389 nan 8.190 nan 0.000 0.437 78 L N 5.265 126.477 121.223 -0.017 0.000 2.255 78 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 78 L C 0.185 176.842 176.870 -0.356 0.000 1.046 78 L CA 0.653 55.355 54.840 -0.231 0.000 0.816 78 L CB 1.301 43.048 42.059 -0.520 0.000 1.197 78 L HN 0.634 nan 8.230 nan 0.000 0.427 79 S N 5.117 120.466 115.700 -0.585 0.000 2.449 79 S HA 0.690 5.160 4.470 -0.000 0.000 0.310 79 S C -0.766 173.474 174.600 -0.599 0.000 1.096 79 S CA -0.436 57.409 58.200 -0.591 0.000 1.095 79 S CB 0.217 62.796 63.200 -1.035 0.000 1.007 79 S HN 0.390 nan 8.310 nan 0.000 0.474 80 F N 3.178 123.007 119.950 -0.201 0.000 2.458 80 F HA 0.580 5.106 4.527 -0.001 0.000 0.330 80 F C 0.802 176.460 175.800 -0.237 0.000 1.082 80 F CA -1.018 56.893 58.000 -0.150 0.000 0.995 80 F CB 1.038 40.012 39.000 -0.044 0.000 1.170 80 F HN 0.344 nan 8.300 nan 0.000 0.478 81 R N 1.119 121.539 120.500 -0.133 0.000 2.486 81 R HA 0.537 4.876 4.340 -0.000 0.000 0.286 81 R C 0.215 176.319 176.300 -0.327 0.000 0.999 81 R CA -0.271 55.568 56.100 -0.434 0.000 0.993 81 R CB 1.254 31.199 30.300 -0.591 0.000 1.084 81 R HN 0.870 nan 8.270 nan 0.000 0.487 82 G N 1.114 109.720 108.800 -0.323 0.000 2.486 82 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.272 82 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.272 82 G C -0.245 174.538 174.900 -0.195 0.000 1.426 82 G CA -0.422 44.578 45.100 -0.166 0.000 1.058 82 G HN 0.626 nan 8.290 nan 0.000 0.531 83 S N -1.688 113.832 115.700 -0.301 0.000 2.589 83 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 83 S C 1.539 176.187 174.600 0.080 0.000 1.342 83 S CA -0.169 57.922 58.200 -0.182 0.000 1.005 83 S CB 0.925 63.945 63.200 -0.299 0.000 0.909 83 S HN 0.585 nan 8.310 nan 0.000 0.555 84 R N 1.204 121.755 120.500 0.085 0.000 2.297 84 R HA 0.267 4.607 4.340 -0.000 0.000 0.197 84 R C 0.172 176.559 176.300 0.144 0.000 0.943 84 R CA 0.595 56.779 56.100 0.139 0.000 1.038 84 R CB -0.486 29.871 30.300 0.095 0.000 0.957 84 R HN 0.413 nan 8.270 nan 0.000 0.484 85 S N -0.052 115.738 115.700 0.150 0.000 2.383 85 S HA 0.342 4.812 4.470 -0.000 0.000 0.196 85 S C 0.769 175.510 174.600 0.235 0.000 1.364 85 S CA -0.687 57.614 58.200 0.168 0.000 1.212 85 S CB -0.150 63.138 63.200 0.147 0.000 1.171 85 S HN 0.230 nan 8.310 nan 0.000 0.456 86 I N 2.623 123.342 120.570 0.248 0.000 2.208 86 I HA -0.163 4.006 4.170 -0.000 0.000 0.245 86 I C 2.453 178.800 176.117 0.383 0.000 1.097 86 I CA 1.383 62.900 61.300 0.362 0.000 1.363 86 I CB -0.117 38.108 38.000 0.374 0.000 1.051 86 I HN 0.581 nan 8.210 nan 0.000 0.413 87 E N 0.627 120.984 120.200 0.261 0.000 2.118 87 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 87 E C 1.991 178.698 176.600 0.179 0.000 0.992 87 E CA 1.236 57.755 56.400 0.197 0.000 0.804 87 E CB -0.180 29.606 29.700 0.144 0.000 0.741 87 E HN 0.428 nan 8.360 nan 0.000 0.458 88 N N -0.555 118.262 118.700 0.195 0.000 2.270 88 N HA -0.156 4.584 4.740 -0.000 0.000 0.181 88 N C 1.640 177.268 175.510 0.196 0.000 1.016 88 N CA 0.815 53.961 53.050 0.161 0.000 0.870 88 N CB -0.052 38.525 38.487 0.149 0.000 0.979 88 N HN 0.233 nan 8.380 nan 0.000 0.431 89 W N 1.774 123.121 121.300 0.079 0.000 2.418 89 W HA 0.092 4.751 4.660 -0.001 0.000 0.292 89 W C 1.839 178.400 176.519 0.071 0.000 1.213 89 W CA 0.621 58.017 57.345 0.085 0.000 1.283 89 W CB -0.287 29.242 29.460 0.114 0.000 1.119 89 W HN -0.048 nan 8.180 nan 0.000 0.542 90 I N 0.730 121.338 120.570 0.063 0.000 2.127 90 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 90 I C 2.660 178.664 176.117 -0.189 0.000 1.075 90 I CA 1.894 63.092 61.300 -0.170 0.000 1.334 90 I CB -1.235 36.770 38.000 0.008 0.000 1.040 90 I HN 0.160 nan 8.210 nan 0.000 0.405 91 G N 0.140 108.896 108.800 -0.073 0.000 2.443 91 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 91 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 91 G C 1.317 176.140 174.900 -0.128 0.000 1.131 91 G CA 0.573 45.627 45.100 -0.077 0.000 0.775 91 G HN 0.345 nan 8.290 nan 0.000 0.547 92 N N -0.222 118.394 118.700 -0.140 0.000 2.205 92 N HA 0.103 4.843 4.740 -0.000 0.000 0.201 92 N C 0.098 175.469 175.510 -0.232 0.000 1.128 92 N CA -0.368 52.596 53.050 -0.144 0.000 0.867 92 N CB 0.778 39.238 38.487 -0.046 0.000 0.996 92 N HN 0.209 nan 8.380 nan 0.000 0.503 93 L N 2.817 123.821 121.223 -0.364 0.000 2.499 93 L HA 0.054 4.393 4.340 -0.000 0.000 0.273 93 L C 0.390 176.993 176.870 -0.445 0.000 1.195 93 L CA -0.084 54.516 54.840 -0.401 0.000 0.882 93 L CB 0.265 41.992 42.059 -0.554 0.000 1.133 93 L HN 0.148 nan 8.230 nan 0.000 0.483 94 N N 3.705 122.220 118.700 -0.309 0.000 2.495 94 N HA 0.173 4.913 4.740 -0.000 0.000 0.280 94 N C -0.315 175.059 175.510 -0.227 0.000 1.168 94 N CA -0.278 52.519 53.050 -0.422 0.000 0.978 94 N CB 0.831 39.164 38.487 -0.256 0.000 1.191 94 N HN 0.451 nan 8.380 nan 0.000 0.497 95 F N -0.710 119.108 119.950 -0.219 0.000 2.647 95 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 95 F C 0.058 175.876 175.800 0.030 0.000 1.106 95 F CA -1.003 56.887 58.000 -0.184 0.000 1.313 95 F CB -0.551 38.150 39.000 -0.498 0.000 1.007 95 F HN 0.242 nan 8.300 nan 0.000 0.536 96 D N 1.872 122.282 120.400 0.018 0.000 2.401 96 D HA 0.144 4.783 4.640 -0.000 0.000 0.254 96 D C 0.281 176.548 176.300 -0.056 0.000 1.192 96 D CA 0.612 54.599 54.000 -0.022 0.000 0.885 96 D CB 1.132 41.862 40.800 -0.118 0.000 1.147 96 D HN 0.124 nan 8.370 nan 0.000 0.478 97 L N 2.595 123.825 121.223 0.011 0.000 2.375 97 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 97 L C 0.492 177.319 176.870 -0.072 0.000 1.058 97 L CA -0.591 54.221 54.840 -0.045 0.000 0.803 97 L CB 1.175 43.173 42.059 -0.102 0.000 1.212 97 L HN 0.314 nan 8.230 nan 0.000 0.451 98 K N 1.429 121.779 120.400 -0.084 0.000 2.527 98 K HA 0.348 4.668 4.320 -0.000 0.000 0.260 98 K C -1.198 175.344 176.600 -0.096 0.000 0.937 98 K CA -0.836 55.404 56.287 -0.078 0.000 0.826 98 K CB 2.007 34.466 32.500 -0.069 0.000 1.359 98 K HN 0.576 nan 8.250 nan 0.000 0.434 99 E N 4.425 124.571 120.200 -0.090 0.000 2.373 99 E HA 0.169 4.519 4.350 -0.000 0.000 0.267 99 E C -0.181 176.344 176.600 -0.125 0.000 1.032 99 E CA -0.553 55.781 56.400 -0.110 0.000 0.889 99 E CB 0.460 30.107 29.700 -0.089 0.000 0.984 99 E HN 0.649 nan 8.360 nan 0.000 0.425 100 I N 0.889 121.352 120.570 -0.179 0.000 2.925 100 I HA 0.286 4.455 4.170 -0.000 0.000 0.296 100 I C -0.064 175.925 176.117 -0.214 0.000 1.413 100 I CA -0.902 60.276 61.300 -0.202 0.000 0.932 100 I CB 0.507 38.325 38.000 -0.303 0.000 1.873 100 I HN 0.291 nan 8.210 nan 0.000 0.619 101 N N 2.664 121.275 118.700 -0.148 0.000 2.396 101 N HA -0.148 4.592 4.740 -0.000 0.000 0.180 101 N C 1.107 176.543 175.510 -0.124 0.000 1.028 101 N CA 1.278 54.247 53.050 -0.136 0.000 0.893 101 N CB 0.069 38.499 38.487 -0.095 0.000 0.967 101 N HN 0.655 nan 8.380 nan 0.000 0.440 102 D N 1.450 121.791 120.400 -0.098 0.000 2.127 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 102 D C 1.989 178.237 176.300 -0.086 0.000 1.000 102 D CA 1.076 55.038 54.000 -0.064 0.000 0.839 102 D CB -0.549 40.233 40.800 -0.030 0.000 0.955 102 D HN 0.313 nan 8.370 nan 0.000 0.446 103 I N 0.584 121.071 120.570 -0.139 0.000 2.162 103 I HA -0.111 4.059 4.170 -0.000 0.000 0.238 103 I C 1.157 177.025 176.117 -0.416 0.000 1.076 103 I CA 0.817 62.006 61.300 -0.185 0.000 1.353 103 I CB 0.007 37.907 38.000 -0.167 0.000 1.063 103 I HN 0.227 nan 8.210 nan 0.000 0.408 104 C N -1.780 117.222 119.300 -0.496 0.000 3.082 104 C HA 0.583 5.042 4.460 -0.000 0.000 0.324 104 C C 0.098 174.904 174.990 -0.306 0.000 1.210 104 C CA -1.375 57.294 59.018 -0.582 0.000 1.366 104 C CB 0.898 27.936 27.740 -1.169 0.000 1.756 104 C HN 0.285 nan 8.230 nan 0.000 0.485 105 S N 0.879 116.461 115.700 -0.197 0.000 2.531 105 S HA 0.476 4.945 4.470 -0.000 0.000 0.279 105 S C 1.389 175.935 174.600 -0.089 0.000 1.305 105 S CA 1.442 59.574 58.200 -0.114 0.000 1.058 105 S CB -0.140 63.020 63.200 -0.067 0.000 0.899 105 S HN 2.925 nan 8.310 nan 0.000 0.493 106 G N 3.136 111.887 108.800 -0.081 0.000 2.176 106 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.253 106 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.253 106 G C 0.332 175.191 174.900 -0.069 0.000 0.979 106 G CA 0.049 45.114 45.100 -0.059 0.000 0.641 106 G HN 0.935 nan 8.290 nan 0.000 0.530 107 C N 1.586 120.818 119.300 -0.113 0.000 2.463 107 C HA 0.769 5.229 4.460 -0.000 0.000 0.380 107 C C 0.879 175.753 174.990 -0.194 0.000 1.264 107 C CA -0.566 58.367 59.018 -0.142 0.000 2.161 107 C CB 0.509 28.093 27.740 -0.261 0.000 2.515 107 C HN 0.518 nan 8.230 nan 0.000 0.565 108 R N 1.446 121.845 120.500 -0.170 0.000 2.740 108 R HA 0.738 5.077 4.340 -0.000 0.000 0.282 108 R C -0.198 175.986 176.300 -0.193 0.000 0.969 108 R CA -0.354 55.637 56.100 -0.182 0.000 0.918 108 R CB 1.960 32.172 30.300 -0.145 0.000 1.175 108 R HN 0.887 nan 8.270 nan 0.000 0.464 109 G N 0.004 108.708 108.800 -0.159 0.000 2.619 109 G HA2 0.157 4.116 3.960 -0.000 0.000 0.296 109 G HA3 0.157 4.116 3.960 -0.000 0.000 0.296 109 G C -1.305 173.644 174.900 0.083 0.000 1.334 109 G CA -0.525 44.566 45.100 -0.015 0.000 0.934 109 G HN 0.602 nan 8.290 nan 0.000 0.476 110 H N 1.284 120.435 119.070 0.135 0.000 3.107 110 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 110 H C 0.959 176.259 175.328 -0.047 0.000 0.981 110 H CA 0.777 56.835 56.048 0.017 0.000 1.443 110 H CB 0.882 30.448 29.762 -0.326 0.000 1.479 110 H HN 0.720 nan 8.280 nan 0.000 0.564 111 D N 3.561 123.756 120.400 -0.341 0.000 2.106 111 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 111 D C 1.862 178.090 176.300 -0.120 0.000 0.997 111 D CA 1.682 55.558 54.000 -0.207 0.000 0.834 111 D CB -0.055 40.611 40.800 -0.222 0.000 0.956 111 D HN 0.871 nan 8.370 nan 0.000 0.448 112 G N -0.260 108.387 108.800 -0.256 0.000 2.421 112 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 112 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 112 G C 1.463 176.603 174.900 0.400 0.000 1.171 112 G CA 0.537 45.707 45.100 0.116 0.000 0.775 112 G HN 0.212 nan 8.290 nan 0.000 0.543 113 F N 1.387 121.698 119.950 0.603 0.000 2.146 113 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 113 F C 3.005 178.974 175.800 0.282 0.000 1.096 113 F CA 1.125 59.341 58.000 0.360 0.000 1.275 113 F CB -1.446 37.721 39.000 0.278 0.000 1.008 113 F HN 0.024 nan 8.300 nan 0.000 0.480 114 T N -0.427 114.370 114.554 0.405 0.000 2.708 114 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 114 T C 2.328 177.175 174.700 0.245 0.000 1.037 114 T CA 1.877 64.153 62.100 0.293 0.000 1.146 114 T CB -0.451 68.515 68.868 0.163 0.000 0.865 114 T HN 0.177 nan 8.240 nan 0.000 0.435 115 S N 0.876 116.680 115.700 0.174 0.000 2.368 115 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 115 S C 2.379 177.059 174.600 0.134 0.000 1.030 115 S CA 1.210 59.480 58.200 0.116 0.000 0.999 115 S CB -0.494 62.756 63.200 0.082 0.000 0.844 115 S HN 0.464 nan 8.310 nan 0.000 0.459 116 S N 0.452 116.276 115.700 0.207 0.000 2.356 116 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 116 S C 1.530 176.254 174.600 0.206 0.000 1.032 116 S CA 1.341 59.664 58.200 0.205 0.000 1.005 116 S CB -0.487 62.874 63.200 0.270 0.000 0.867 116 S HN 0.797 nan 8.310 nan 0.000 0.449 117 W N 2.180 123.540 121.300 0.099 0.000 2.355 117 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 117 W C 2.272 178.834 176.519 0.072 0.000 1.206 117 W CA 1.656 59.041 57.345 0.067 0.000 1.284 117 W CB -0.524 28.966 29.460 0.050 0.000 1.145 117 W HN 0.308 nan 8.180 nan 0.000 0.502 118 R N 1.169 121.569 120.500 -0.166 0.000 2.096 118 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 118 R C 2.628 178.737 176.300 -0.318 0.000 1.139 118 R CA 2.545 58.465 56.100 -0.299 0.000 0.952 118 R CB -1.136 29.124 30.300 -0.066 0.000 0.854 118 R HN 0.038 nan 8.270 nan 0.000 0.436 119 S N -0.891 114.706 115.700 -0.170 0.000 2.390 119 S HA -0.191 4.279 4.470 -0.000 0.000 0.234 119 S C 1.613 176.098 174.600 -0.191 0.000 1.063 119 S CA 1.928 60.053 58.200 -0.126 0.000 1.108 119 S CB -0.302 62.878 63.200 -0.033 0.000 0.975 119 S HN 0.438 nan 8.310 nan 0.000 0.442 120 V N -1.362 118.383 119.914 -0.282 0.000 3.621 120 V HA 0.593 4.713 4.120 -0.000 0.000 0.285 120 V C 1.866 177.628 176.094 -0.554 0.000 1.346 120 V CA 0.665 62.782 62.300 -0.306 0.000 1.104 120 V CB -0.462 31.259 31.823 -0.170 0.000 0.913 120 V HN 0.388 nan 8.190 nan 0.000 0.432 121 A N 1.076 123.347 122.820 -0.914 0.000 1.917 121 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 121 A C 1.967 179.301 177.584 -0.417 0.000 1.182 121 A CA 2.409 53.747 52.037 -1.165 0.000 0.633 121 A CB -0.681 17.706 19.000 -1.021 0.000 0.819 121 A HN 0.561 nan 8.150 nan 0.000 0.448 122 D N -1.024 119.216 120.400 -0.266 0.000 2.123 122 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 122 D C 2.069 178.305 176.300 -0.108 0.000 0.976 122 D CA 1.768 55.694 54.000 -0.123 0.000 0.831 122 D CB -0.520 40.218 40.800 -0.102 0.000 0.974 122 D HN 0.386 nan 8.370 nan 0.000 0.469 123 T N 1.516 115.977 114.554 -0.156 0.000 2.674 123 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 123 T C 2.227 176.821 174.700 -0.176 0.000 1.039 123 T CA 0.635 62.634 62.100 -0.169 0.000 1.150 123 T CB -0.345 68.413 68.868 -0.183 0.000 0.864 123 T HN 0.099 nan 8.240 nan 0.000 0.427 124 L N 0.547 121.669 121.223 -0.168 0.000 2.131 124 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 124 L C 2.776 179.675 176.870 0.049 0.000 1.092 124 L CA 1.135 55.919 54.840 -0.094 0.000 0.759 124 L CB -0.426 41.601 42.059 -0.054 0.000 0.903 124 L HN 0.200 nan 8.230 nan 0.000 0.435 125 R N -0.194 120.367 120.500 0.101 0.000 2.115 125 R HA -0.176 4.163 4.340 -0.000 0.000 0.230 125 R C 2.353 178.712 176.300 0.099 0.000 1.111 125 R CA 1.038 57.250 56.100 0.187 0.000 0.976 125 R CB -0.135 30.293 30.300 0.213 0.000 0.870 125 R HN 0.315 nan 8.270 nan 0.000 0.445 126 Q N 0.934 120.743 119.800 0.014 0.000 2.020 126 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 126 Q C 1.572 177.549 176.000 -0.038 0.000 0.982 126 Q CA 1.838 57.629 55.803 -0.020 0.000 0.838 126 Q CB 0.061 28.758 28.738 -0.068 0.000 0.899 126 Q HN 0.191 nan 8.270 nan 0.000 0.423 127 K N -0.320 120.030 120.400 -0.083 0.000 2.009 127 K HA -0.122 4.197 4.320 -0.000 0.000 0.210 127 K C 2.132 178.732 176.600 -0.001 0.000 1.049 127 K CA 1.501 57.738 56.287 -0.083 0.000 0.929 127 K CB -0.434 31.960 32.500 -0.177 0.000 0.714 127 K HN 0.050 nan 8.250 nan 0.000 0.440 128 V N 1.070 121.008 119.914 0.039 0.000 2.255 128 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 128 V C 2.027 178.093 176.094 -0.047 0.000 1.051 128 V CA 1.973 64.303 62.300 0.051 0.000 1.018 128 V CB -0.446 31.476 31.823 0.166 0.000 0.641 128 V HN 0.366 nan 8.190 nan 0.000 0.445 129 E N -0.057 120.120 120.200 -0.038 0.000 2.085 129 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 129 E C 2.000 178.563 176.600 -0.061 0.000 0.994 129 E CA 1.604 57.957 56.400 -0.078 0.000 0.801 129 E CB -0.201 29.515 29.700 0.026 0.000 0.743 129 E HN 0.616 nan 8.360 nan 0.000 0.453 130 D N 0.116 120.498 120.400 -0.030 0.000 2.123 130 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 130 D C 1.812 178.103 176.300 -0.015 0.000 0.992 130 D CA 1.414 55.399 54.000 -0.025 0.000 0.833 130 D CB -0.348 40.441 40.800 -0.020 0.000 0.954 130 D HN 0.217 nan 8.370 nan 0.000 0.455 131 A N 0.477 123.307 122.820 0.016 0.000 1.969 131 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 131 A C 2.511 180.135 177.584 0.065 0.000 1.169 131 A CA 1.025 53.122 52.037 0.101 0.000 0.635 131 A CB -0.556 18.506 19.000 0.103 0.000 0.810 131 A HN 0.151 nan 8.150 nan 0.000 0.445 132 V N 1.303 121.183 119.914 -0.058 0.000 2.270 132 V HA -0.282 3.837 4.120 -0.000 0.000 0.245 132 V C 2.695 178.750 176.094 -0.065 0.000 1.043 132 V CA 2.213 64.454 62.300 -0.099 0.000 1.014 132 V CB -0.932 30.707 31.823 -0.306 0.000 0.645 132 V HN 0.814 nan 8.190 nan 0.000 0.447 133 R N 0.972 121.431 120.500 -0.069 0.000 2.152 133 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 133 R C 1.972 178.202 176.300 -0.117 0.000 1.117 133 R CA 1.910 57.972 56.100 -0.063 0.000 0.981 133 R CB -0.432 29.842 30.300 -0.043 0.000 0.870 133 R HN 0.517 nan 8.270 nan 0.000 0.451 134 E N 1.038 121.129 120.200 -0.182 0.000 2.216 134 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 134 E C -0.033 176.164 176.600 -0.672 0.000 0.988 134 E CA 0.859 57.023 56.400 -0.393 0.000 0.834 134 E CB 0.348 29.806 29.700 -0.404 0.000 0.772 134 E HN 0.525 nan 8.360 nan 0.000 0.479 135 H N -0.693 118.246 119.070 -0.219 0.000 2.439 135 H HA 0.176 4.732 4.556 -0.000 0.000 0.228 135 H C -2.073 173.154 175.328 -0.169 0.000 1.423 135 H CA -1.371 54.443 56.048 -0.391 0.000 1.386 135 H CB 1.204 30.444 29.762 -0.869 0.000 1.641 135 H HN 0.179 nan 8.280 nan 0.000 0.508 136 P HA -0.114 nan 4.420 nan 0.000 0.225 136 P C 0.900 178.272 177.300 0.120 0.000 1.148 136 P CA 1.027 64.156 63.100 0.050 0.000 0.779 136 P CB 0.353 32.065 31.700 0.020 0.000 0.780 137 D N -2.651 117.857 120.400 0.180 0.000 2.339 137 D HA -0.070 4.570 4.640 -0.000 0.000 0.217 137 D C 0.242 176.751 176.300 0.347 0.000 1.050 137 D CA -0.068 54.071 54.000 0.232 0.000 0.856 137 D CB -0.732 40.201 40.800 0.221 0.000 0.922 137 D HN 0.101 nan 8.370 nan 0.000 0.518 138 Y N 1.525 121.875 120.300 0.083 0.000 2.299 138 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 138 Y C 1.062 177.000 175.900 0.064 0.000 1.164 138 Y CA -1.648 56.492 58.100 0.066 0.000 1.234 138 Y CB 0.742 39.234 38.460 0.053 0.000 1.219 138 Y HN -0.171 nan 8.280 nan 0.000 0.497 139 R N 2.080 122.677 120.500 0.161 0.000 2.254 139 R HA 0.572 4.912 4.340 -0.000 0.000 0.318 139 R C -1.709 174.664 176.300 0.123 0.000 1.031 139 R CA -0.457 55.718 56.100 0.125 0.000 0.905 139 R CB 0.535 30.887 30.300 0.087 0.000 1.050 139 R HN 0.498 nan 8.270 nan 0.000 0.456 140 V N 5.713 125.704 119.914 0.128 0.000 2.406 140 V HA 0.262 4.381 4.120 -0.000 0.000 0.272 140 V C -0.272 175.859 176.094 0.062 0.000 1.043 140 V CA -0.468 61.907 62.300 0.126 0.000 0.915 140 V CB 1.402 33.331 31.823 0.176 0.000 0.988 140 V HN 0.541 nan 8.190 nan 0.000 0.466 141 V N 5.949 125.913 119.914 0.083 0.000 2.531 141 V HA 0.530 4.649 4.120 -0.000 0.000 0.301 141 V C -0.662 175.571 176.094 0.232 0.000 1.034 141 V CA -0.569 61.731 62.300 -0.001 0.000 0.865 141 V CB 1.722 33.372 31.823 -0.287 0.000 0.995 141 V HN 0.590 nan 8.190 nan 0.000 0.424 142 F N 2.376 122.315 119.950 -0.019 0.000 2.425 142 F HA 0.837 5.364 4.527 -0.001 0.000 0.331 142 F C 0.553 176.385 175.800 0.054 0.000 1.085 142 F CA -0.935 57.091 58.000 0.043 0.000 1.028 142 F CB 1.936 40.999 39.000 0.105 0.000 1.177 142 F HN 0.469 nan 8.300 nan 0.000 0.487 143 T N 0.050 114.775 114.554 0.285 0.000 2.802 143 T HA 0.757 5.106 4.350 -0.000 0.000 0.311 143 T C -0.770 174.088 174.700 0.262 0.000 1.405 143 T CA -0.171 62.086 62.100 0.262 0.000 1.016 143 T CB 1.810 70.824 68.868 0.243 0.000 1.352 143 T HN 1.085 nan 8.240 nan 0.000 0.498 144 G N 1.363 110.340 108.800 0.296 0.000 2.349 144 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 144 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 144 G C -2.103 172.986 174.900 0.315 0.000 1.380 144 G CA -0.585 44.660 45.100 0.241 0.000 0.811 144 G HN 0.959 nan 8.290 nan 0.000 0.519 145 H N 0.014 119.159 119.070 0.124 0.000 2.717 145 H HA 0.697 5.252 4.556 -0.000 0.000 0.366 145 H C 0.591 175.950 175.328 0.053 0.000 1.132 145 H CA 0.641 56.746 56.048 0.094 0.000 1.180 145 H CB 1.946 31.756 29.762 0.079 0.000 1.678 145 H HN 1.189 nan 8.280 nan 0.000 0.537 146 S N 1.682 117.108 115.700 -0.455 0.000 4.064 146 S HA -0.325 4.145 4.470 -0.000 0.000 0.625 146 S C 1.450 175.878 174.600 -0.287 0.000 2.010 146 S CA 1.298 59.335 58.200 -0.271 0.000 4.186 146 S CB -1.251 61.749 63.200 -0.334 0.000 0.211 146 S HN 0.693 nan 8.310 nan 0.000 0.605 147 L N 2.676 123.553 121.223 -0.577 0.000 2.191 147 L HA 0.181 4.521 4.340 -0.000 0.000 0.212 147 L C 2.193 178.834 176.870 -0.382 0.000 1.103 147 L CA 2.957 57.436 54.840 -0.600 0.000 0.769 147 L CB -1.296 40.260 42.059 -0.838 0.000 0.908 147 L HN 0.662 nan 8.230 nan 0.000 0.438 148 G N -1.429 107.233 108.800 -0.230 0.000 2.572 148 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 148 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 148 G C 1.415 176.263 174.900 -0.087 0.000 1.133 148 G CA 0.345 45.387 45.100 -0.098 0.000 0.791 148 G HN 0.565 nan 8.290 nan 0.000 0.538 149 G N 0.520 109.263 108.800 -0.095 0.000 2.551 149 G HA2 0.234 4.194 3.960 -0.000 0.000 0.216 149 G HA3 0.234 4.194 3.960 -0.000 0.000 0.216 149 G C 1.725 176.538 174.900 -0.145 0.000 1.137 149 G CA 1.189 46.251 45.100 -0.063 0.000 0.798 149 G HN 0.507 nan 8.290 nan 0.000 0.536 150 A N 0.376 123.041 122.820 -0.257 0.000 1.935 150 A HA 0.332 4.652 4.320 -0.000 0.000 0.214 150 A C 2.268 179.685 177.584 -0.277 0.000 1.178 150 A CA 0.412 52.271 52.037 -0.297 0.000 0.640 150 A CB -0.195 18.399 19.000 -0.676 0.000 0.825 150 A HN 0.298 nan 8.150 nan 0.000 0.447 151 L N -0.641 120.344 121.223 -0.396 0.000 2.093 151 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 151 L C 3.034 179.381 176.870 -0.873 0.000 1.085 151 L CA 0.912 55.396 54.840 -0.595 0.000 0.755 151 L CB -0.443 41.161 42.059 -0.759 0.000 0.904 151 L HN 0.430 nan 8.230 nan 0.000 0.435 152 A N -0.309 122.152 122.820 -0.598 0.000 1.898 152 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 152 A C 2.362 179.894 177.584 -0.086 0.000 1.181 152 A CA 2.275 54.197 52.037 -0.193 0.000 0.620 152 A CB -0.864 18.196 19.000 0.100 0.000 0.819 152 A HN 0.355 nan 8.150 nan 0.000 0.442 153 T N -0.511 113.970 114.554 -0.121 0.000 2.746 153 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 153 T C 1.855 176.514 174.700 -0.068 0.000 1.039 153 T CA 1.588 63.637 62.100 -0.086 0.000 1.142 153 T CB -0.328 68.495 68.868 -0.076 0.000 0.866 153 T HN 0.138 nan 8.240 nan 0.000 0.444 154 V N 1.381 121.241 119.914 -0.090 0.000 2.379 154 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 154 V C 2.833 178.711 176.094 -0.359 0.000 1.044 154 V CA 1.471 63.754 62.300 -0.029 0.000 1.036 154 V CB -1.048 30.810 31.823 0.060 0.000 0.664 154 V HN 0.504 nan 8.190 nan 0.000 0.453 155 A N 0.556 122.885 122.820 -0.818 0.000 1.877 155 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 155 A C 2.424 179.897 177.584 -0.185 0.000 1.186 155 A CA 1.947 53.241 52.037 -1.238 0.000 0.620 155 A CB -1.290 16.712 19.000 -1.663 0.000 0.822 155 A HN 0.510 nan 8.150 nan 0.000 0.443 156 G N -0.370 108.446 108.800 0.028 0.000 2.446 156 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.217 156 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.217 156 G C 1.771 176.625 174.900 -0.076 0.000 1.168 156 G CA 1.676 46.714 45.100 -0.103 0.000 0.771 156 G HN 0.855 nan 8.290 nan 0.000 0.551 157 A N 0.553 123.375 122.820 0.003 0.000 1.933 157 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 157 A C 2.119 179.816 177.584 0.190 0.000 1.175 157 A CA 2.287 54.411 52.037 0.145 0.000 0.628 157 A CB -0.459 18.739 19.000 0.330 0.000 0.814 157 A HN 0.366 nan 8.150 nan 0.000 0.444 158 D N -0.313 120.175 120.400 0.147 0.000 2.162 158 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 158 D C 1.762 178.192 176.300 0.217 0.000 0.967 158 D CA 0.934 55.063 54.000 0.215 0.000 0.840 158 D CB -0.117 40.886 40.800 0.339 0.000 0.972 158 D HN 0.419 nan 8.370 nan 0.000 0.482 159 L N -0.361 120.983 121.223 0.201 0.000 2.446 159 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 159 L C 1.240 178.107 176.870 -0.004 0.000 1.116 159 L CA -0.035 54.918 54.840 0.188 0.000 0.844 159 L CB -0.089 42.184 42.059 0.356 0.000 0.970 159 L HN -0.154 nan 8.230 nan 0.000 0.457 160 R N 0.381 120.840 120.500 -0.068 0.000 2.784 160 R HA 0.238 4.577 4.340 -0.000 0.000 0.266 160 R C 1.050 177.267 176.300 -0.138 0.000 1.044 160 R CA 0.875 56.868 56.100 -0.178 0.000 1.151 160 R CB 0.090 30.305 30.300 -0.143 0.000 1.037 160 R HN 0.247 nan 8.270 nan 0.000 0.478 161 G N 0.997 109.682 108.800 -0.192 0.000 2.132 161 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 161 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 161 G C 0.087 174.915 174.900 -0.120 0.000 1.000 161 G CA 0.253 45.282 45.100 -0.119 0.000 0.693 161 G HN 0.714 nan 8.290 nan 0.000 0.515 162 N N -0.342 118.216 118.700 -0.236 0.000 2.282 162 N HA 0.470 5.209 4.740 -0.000 0.000 0.240 162 N C 1.602 177.049 175.510 -0.104 0.000 1.182 162 N CA 1.188 54.151 53.050 -0.145 0.000 0.874 162 N CB 0.365 38.796 38.487 -0.094 0.000 1.126 162 N HN 1.156 nan 8.380 nan 0.000 0.516 163 G N -0.082 108.643 108.800 -0.125 0.000 2.352 163 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.204 163 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.204 163 G C -0.474 174.481 174.900 0.091 0.000 1.004 163 G CA 0.108 45.227 45.100 0.032 0.000 0.648 163 G HN 0.349 nan 8.290 nan 0.000 0.491 164 Y N 0.870 121.184 120.300 0.024 0.000 2.477 164 Y HA 0.813 5.362 4.550 -0.001 0.000 0.347 164 Y C -0.570 175.325 175.900 -0.009 0.000 0.981 164 Y CA -2.141 55.971 58.100 0.020 0.000 1.033 164 Y CB 0.938 39.423 38.460 0.040 0.000 1.245 164 Y HN -0.059 nan 8.280 nan 0.000 0.455 165 D N 2.634 123.064 120.400 0.050 0.000 2.368 165 D HA 0.400 5.039 4.640 -0.000 0.000 0.240 165 D C -0.534 175.761 176.300 -0.008 0.000 1.169 165 D CA 0.392 54.372 54.000 -0.033 0.000 0.906 165 D CB 1.038 41.838 40.800 0.001 0.000 1.187 165 D HN 0.653 nan 8.370 nan 0.000 0.435 166 I N 1.573 122.065 120.570 -0.130 0.000 2.529 166 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 166 I C -0.788 175.187 176.117 -0.236 0.000 1.088 166 I CA -0.844 60.313 61.300 -0.238 0.000 1.062 166 I CB 1.771 39.469 38.000 -0.504 0.000 1.218 166 I HN -0.006 nan 8.210 nan 0.000 0.442 167 D N 5.218 125.533 120.400 -0.142 0.000 2.264 167 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 167 D C -0.483 175.736 176.300 -0.136 0.000 1.070 167 D CA -0.051 53.881 54.000 -0.113 0.000 0.912 167 D CB 2.460 43.298 40.800 0.064 0.000 1.193 167 D HN 0.029 nan 8.370 nan 0.000 0.427 168 V N 2.627 122.411 119.914 -0.217 0.000 2.483 168 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 168 V C -0.898 175.061 176.094 -0.225 0.000 1.027 168 V CA -0.744 61.481 62.300 -0.125 0.000 0.855 168 V CB 1.022 32.769 31.823 -0.128 0.000 0.995 168 V HN 0.342 nan 8.190 nan 0.000 0.424 169 F N 3.215 123.138 119.950 -0.046 0.000 2.434 169 F HA 0.568 5.095 4.527 -0.001 0.000 0.355 169 F C 0.584 176.259 175.800 -0.208 0.000 1.115 169 F CA -0.445 57.493 58.000 -0.103 0.000 1.010 169 F CB 1.952 40.944 39.000 -0.013 0.000 1.234 169 F HN 0.476 nan 8.300 nan 0.000 0.439 170 S N 2.099 117.651 115.700 -0.247 0.000 2.501 170 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 170 S C -1.377 172.898 174.600 -0.541 0.000 1.096 170 S CA -0.688 57.381 58.200 -0.219 0.000 1.063 170 S CB 1.251 64.373 63.200 -0.130 0.000 1.042 170 S HN 0.398 nan 8.310 nan 0.000 0.494 171 Y N 0.474 120.710 120.300 -0.106 0.000 2.326 171 Y HA 0.573 5.123 4.550 -0.000 0.000 0.329 171 Y C 1.078 176.670 175.900 -0.513 0.000 0.973 171 Y CA -0.225 57.647 58.100 -0.381 0.000 1.162 171 Y CB 1.634 39.859 38.460 -0.392 0.000 1.147 171 Y HN 1.217 nan 8.280 nan 0.000 0.456 172 G N 2.140 110.741 108.800 -0.330 0.000 2.366 172 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.299 172 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.299 172 G C 0.099 175.072 174.900 0.121 0.000 1.020 172 G CA 0.232 45.408 45.100 0.126 0.000 1.026 172 G HN 0.942 nan 8.290 nan 0.000 0.512 173 A N 0.625 123.476 122.820 0.052 0.000 2.316 173 A HA 0.870 5.189 4.320 -0.000 0.000 0.284 173 A C -1.127 176.549 177.584 0.153 0.000 1.115 173 A CA -1.229 50.837 52.037 0.048 0.000 0.812 173 A CB 1.130 20.124 19.000 -0.010 0.000 1.064 173 A HN 0.298 nan 8.150 nan 0.000 0.489 174 P HA 0.256 nan 4.420 nan 0.000 0.276 174 P C -0.489 176.915 177.300 0.175 0.000 1.261 174 P CA -0.479 62.719 63.100 0.164 0.000 0.800 174 P CB 0.611 32.435 31.700 0.207 0.000 1.066 175 R N -0.271 120.226 120.500 -0.004 0.000 2.774 175 R HA 0.213 4.553 4.340 -0.000 0.000 0.269 175 R C 0.741 177.190 176.300 0.248 0.000 1.068 175 R CA -0.352 55.690 56.100 -0.097 0.000 1.180 175 R CB 0.075 30.203 30.300 -0.286 0.000 1.077 175 R HN 0.258 nan 8.270 nan 0.000 0.513 176 V N -0.098 120.030 119.914 0.357 0.000 3.451 176 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 176 V C 0.208 176.692 176.094 0.649 0.000 1.502 176 V CA 1.106 63.745 62.300 0.564 0.000 1.026 176 V CB 0.884 32.971 31.823 0.440 0.000 0.840 176 V HN 0.986 nan 8.190 nan 0.000 0.437 177 G N 0.479 109.608 108.800 0.549 0.000 2.494 177 G HA2 0.267 4.226 3.960 -0.000 0.000 0.308 177 G HA3 0.267 4.226 3.960 -0.000 0.000 0.308 177 G C -0.992 173.951 174.900 0.072 0.000 1.263 177 G CA -0.078 45.236 45.100 0.357 0.000 0.840 177 G HN 0.319 nan 8.290 nan 0.000 0.479 178 N N -0.714 117.991 118.700 0.008 0.000 2.443 178 N HA 0.277 5.017 4.740 -0.000 0.000 0.294 178 N C 1.167 176.711 175.510 0.056 0.000 1.289 178 N CA -0.526 52.488 53.050 -0.060 0.000 0.966 178 N CB 0.588 39.015 38.487 -0.099 0.000 1.122 178 N HN 0.488 nan 8.380 nan 0.000 0.569 179 R N -1.115 119.402 120.500 0.028 0.000 2.148 179 R HA 0.142 4.482 4.340 -0.000 0.000 0.227 179 R C 1.879 178.229 176.300 0.083 0.000 1.103 179 R CA 1.409 57.538 56.100 0.049 0.000 0.983 179 R CB -0.769 29.546 30.300 0.024 0.000 0.874 179 R HN 0.704 nan 8.270 nan 0.000 0.451 180 A N -0.470 122.405 122.820 0.092 0.000 1.929 180 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 180 A C 1.880 179.608 177.584 0.241 0.000 1.176 180 A CA 0.854 52.962 52.037 0.118 0.000 0.628 180 A CB -0.621 18.417 19.000 0.063 0.000 0.816 180 A HN 0.411 nan 8.150 nan 0.000 0.444 181 F N 1.054 121.032 119.950 0.046 0.000 2.186 181 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 181 F C 2.494 178.388 175.800 0.156 0.000 1.090 181 F CA 0.537 58.599 58.000 0.104 0.000 1.307 181 F CB -0.704 38.334 39.000 0.063 0.000 1.019 181 F HN 0.253 nan 8.300 nan 0.000 0.489 182 A N -0.210 122.668 122.820 0.096 0.000 1.929 182 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 182 A C 2.133 179.713 177.584 -0.006 0.000 1.176 182 A CA 1.517 53.538 52.037 -0.027 0.000 0.628 182 A CB -0.680 18.334 19.000 0.022 0.000 0.816 182 A HN 0.483 nan 8.150 nan 0.000 0.444 183 E N -1.294 118.945 120.200 0.065 0.000 2.072 183 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 183 E C 1.720 178.361 176.600 0.069 0.000 0.985 183 E CA 1.112 57.545 56.400 0.054 0.000 0.801 183 E CB -0.275 29.471 29.700 0.075 0.000 0.750 183 E HN 0.656 nan 8.360 nan 0.000 0.452 184 F N 1.802 121.760 119.950 0.013 0.000 2.046 184 F HA -0.223 4.303 4.527 -0.000 0.000 0.297 184 F C 1.943 177.712 175.800 -0.051 0.000 1.123 184 F CA 1.525 59.541 58.000 0.027 0.000 1.199 184 F CB -0.347 38.748 39.000 0.158 0.000 0.972 184 F HN -0.099 nan 8.300 nan 0.000 0.474 185 L N -0.429 120.675 121.223 -0.198 0.000 2.187 185 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 185 L C 2.208 178.903 176.870 -0.292 0.000 1.100 185 L CA 1.732 56.367 54.840 -0.340 0.000 0.765 185 L CB -1.276 40.571 42.059 -0.355 0.000 0.904 185 L HN 0.220 nan 8.230 nan 0.000 0.437 186 T N -0.735 113.697 114.554 -0.203 0.000 2.857 186 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 186 T C 1.697 176.284 174.700 -0.189 0.000 1.048 186 T CA 1.572 63.570 62.100 -0.169 0.000 1.139 186 T CB -0.073 68.731 68.868 -0.106 0.000 0.874 186 T HN 0.393 nan 8.240 nan 0.000 0.455 187 V N -1.226 118.559 119.914 -0.214 0.000 3.643 187 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 187 V C 0.852 176.787 176.094 -0.265 0.000 1.351 187 V CA -0.432 61.752 62.300 -0.193 0.000 1.073 187 V CB -0.650 31.099 31.823 -0.125 0.000 0.863 187 V HN 0.289 nan 8.190 nan 0.000 0.436 188 Q N 2.315 121.854 119.800 -0.434 0.000 2.369 188 Q HA 0.198 4.538 4.340 -0.000 0.000 0.295 188 Q C 0.504 176.336 176.000 -0.281 0.000 1.075 188 Q CA 1.028 56.545 55.803 -0.477 0.000 0.941 188 Q CB 0.760 29.076 28.738 -0.703 0.000 1.260 188 Q HN 0.810 nan 8.270 nan 0.000 0.417 189 T N -0.845 113.585 114.554 -0.206 0.000 2.922 189 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 189 T C 0.731 175.345 174.700 -0.143 0.000 1.005 189 T CA -0.061 61.950 62.100 -0.148 0.000 0.982 189 T CB 1.551 70.359 68.868 -0.100 0.000 1.158 189 T HN 0.970 nan 8.240 nan 0.000 0.566 190 G N -1.124 107.605 108.800 -0.119 0.000 2.132 190 G HA2 0.391 4.351 3.960 -0.000 0.000 0.234 190 G HA3 0.391 4.351 3.960 -0.000 0.000 0.234 190 G C 0.653 175.467 174.900 -0.143 0.000 0.989 190 G CA 0.109 45.133 45.100 -0.127 0.000 0.676 190 G HN 2.343 nan 8.290 nan 0.000 0.522 191 G N -2.622 106.095 108.800 -0.140 0.000 2.339 191 G HA2 0.559 4.519 3.960 -0.000 0.000 0.381 191 G HA3 0.559 4.519 3.960 -0.000 0.000 0.381 191 G C -0.718 174.059 174.900 -0.206 0.000 1.400 191 G CA 0.289 45.298 45.100 -0.151 0.000 1.002 191 G HN 1.238 nan 8.290 nan 0.000 0.633 192 T N 0.192 114.597 114.554 -0.248 0.000 2.863 192 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 192 T C -0.656 173.728 174.700 -0.527 0.000 1.009 192 T CA -0.434 61.414 62.100 -0.421 0.000 0.989 192 T CB 1.734 70.268 68.868 -0.558 0.000 1.004 192 T HN 1.237 nan 8.240 nan 0.000 0.455 193 L N 3.264 124.169 121.223 -0.529 0.000 2.280 193 L HA 0.562 4.901 4.340 -0.000 0.000 0.287 193 L C -1.720 174.853 176.870 -0.495 0.000 1.023 193 L CA -0.558 54.025 54.840 -0.428 0.000 0.819 193 L CB 0.240 42.125 42.059 -0.291 0.000 1.212 193 L HN 0.609 nan 8.230 nan 0.000 0.420 194 Y N 4.759 124.822 120.300 -0.396 0.000 2.593 194 Y HA 0.458 5.008 4.550 -0.000 0.000 0.331 194 Y C 0.292 176.024 175.900 -0.279 0.000 0.986 194 Y CA -0.387 57.529 58.100 -0.306 0.000 1.262 194 Y CB 0.733 38.831 38.460 -0.602 0.000 1.098 194 Y HN 0.552 nan 8.280 nan 0.000 0.506 195 R N 4.219 124.718 120.500 -0.002 0.000 2.220 195 R HA 0.477 4.817 4.340 -0.000 0.000 0.340 195 R C -1.120 175.160 176.300 -0.033 0.000 1.076 195 R CA -0.132 55.919 56.100 -0.082 0.000 0.920 195 R CB 0.048 30.287 30.300 -0.102 0.000 1.062 195 R HN 0.638 nan 8.270 nan 0.000 0.469 196 I N 3.774 124.242 120.570 -0.170 0.000 2.377 196 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 196 I C 0.246 176.489 176.117 0.210 0.000 0.987 196 I CA -0.480 60.793 61.300 -0.046 0.000 1.185 196 I CB 2.078 39.908 38.000 -0.282 0.000 1.341 196 I HN 0.622 nan 8.210 nan 0.000 0.455 197 T N 1.178 115.980 114.554 0.414 0.000 2.906 197 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 197 T C -1.014 174.060 174.700 0.623 0.000 1.075 197 T CA -0.753 61.696 62.100 0.582 0.000 1.005 197 T CB 1.899 71.005 68.868 0.397 0.000 1.136 197 T HN 0.643 nan 8.240 nan 0.000 0.498 198 H N 1.822 121.110 119.070 0.364 0.000 2.547 198 H HA 0.365 4.920 4.556 -0.000 0.000 0.342 198 H C 1.226 176.660 175.328 0.177 0.000 1.048 198 H CA 0.056 56.094 56.048 -0.015 0.000 1.204 198 H CB 1.555 30.969 29.762 -0.580 0.000 1.493 198 H HN 1.252 nan 8.280 nan 0.000 0.511 199 T N 2.902 117.337 114.554 -0.199 0.000 2.773 199 T HA -0.409 3.941 4.350 -0.000 0.000 0.100 199 T C 0.929 175.789 174.700 0.266 0.000 1.738 199 T CA 1.951 64.070 62.100 0.031 0.000 0.777 199 T CB -1.189 67.462 68.868 -0.361 0.000 0.867 199 T HN 0.808 nan 8.240 nan 0.000 0.395 200 N N 1.874 120.609 118.700 0.059 0.000 2.458 200 N HA 0.256 4.996 4.740 -0.000 0.000 0.274 200 N C -0.598 174.973 175.510 0.101 0.000 1.242 200 N CA 0.040 53.151 53.050 0.103 0.000 0.904 200 N CB -0.047 38.483 38.487 0.072 0.000 1.206 200 N HN 0.785 nan 8.380 nan 0.000 0.510 201 D N 0.851 121.340 120.400 0.149 0.000 2.571 201 D HA -0.106 4.533 4.640 -0.000 0.000 0.231 201 D C 1.076 177.468 176.300 0.153 0.000 1.133 201 D CA -0.009 54.123 54.000 0.220 0.000 0.862 201 D CB 0.838 41.873 40.800 0.392 0.000 1.179 201 D HN 0.328 nan 8.370 nan 0.000 0.474 202 I N 3.586 124.215 120.570 0.098 0.000 2.500 202 I HA -0.199 3.971 4.170 -0.000 0.000 0.252 202 I C 1.876 178.001 176.117 0.013 0.000 1.142 202 I CA 0.441 61.766 61.300 0.042 0.000 1.451 202 I CB 0.273 38.285 38.000 0.020 0.000 1.093 202 I HN 0.347 nan 8.210 nan 0.000 0.430 203 V N 2.252 122.143 119.914 -0.040 0.000 2.332 203 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 203 V C -0.706 175.434 176.094 0.075 0.000 1.055 203 V CA 1.835 64.109 62.300 -0.042 0.000 1.038 203 V CB -2.194 29.496 31.823 -0.222 0.000 0.651 203 V HN 0.393 nan 8.190 nan 0.000 0.450 204 P HA -0.007 nan 4.420 nan 0.000 0.247 204 P C 1.122 178.566 177.300 0.240 0.000 1.225 204 P CA 0.868 64.126 63.100 0.263 0.000 0.768 204 P CB -0.120 31.723 31.700 0.239 0.000 1.020 205 R N -1.259 119.294 120.500 0.089 0.000 2.432 205 R HA 0.340 4.680 4.340 -0.000 0.000 0.260 205 R C 0.159 176.407 176.300 -0.086 0.000 0.935 205 R CA 0.111 56.220 56.100 0.015 0.000 1.080 205 R CB 0.175 30.483 30.300 0.014 0.000 1.155 205 R HN 0.171 nan 8.270 nan 0.000 0.531 206 L N 0.114 121.266 121.223 -0.118 0.000 2.422 206 L HA 0.532 4.872 4.340 -0.000 0.000 0.264 206 L C -2.488 174.202 176.870 -0.300 0.000 0.984 206 L CA -2.629 52.061 54.840 -0.249 0.000 0.819 206 L CB 2.681 44.637 42.059 -0.171 0.000 1.330 206 L HN -0.202 nan 8.230 nan 0.000 0.410 207 P HA 0.142 nan 4.420 nan 0.000 0.271 207 P C -2.589 174.291 177.300 -0.699 0.000 1.244 207 P CA -0.913 61.617 63.100 -0.949 0.000 0.793 207 P CB -0.112 30.733 31.700 -1.426 0.000 0.984 208 P HA 0.179 nan 4.420 nan 0.000 0.274 208 P C 0.850 178.137 177.300 -0.022 0.000 1.237 208 P CA -0.122 62.837 63.100 -0.235 0.000 0.793 208 P CB 0.485 32.133 31.700 -0.085 0.000 0.977 209 R N 1.342 121.845 120.500 0.005 0.000 2.120 209 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 209 R C 1.399 177.731 176.300 0.053 0.000 1.123 209 R CA 1.555 57.682 56.100 0.045 0.000 0.975 209 R CB -0.609 29.697 30.300 0.010 0.000 0.866 209 R HN 0.563 nan 8.270 nan 0.000 0.446 210 E N -0.356 119.860 120.200 0.026 0.000 2.401 210 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 210 E C 0.643 177.099 176.600 -0.239 0.000 1.023 210 E CA 0.801 57.147 56.400 -0.091 0.000 0.859 210 E CB -0.121 29.498 29.700 -0.135 0.000 0.780 210 E HN 0.250 nan 8.360 nan 0.000 0.523 211 F N -0.778 119.186 119.950 0.024 0.000 2.639 211 F HA 0.324 4.850 4.527 -0.001 0.000 0.300 211 F C 1.375 177.266 175.800 0.151 0.000 1.109 211 F CA 0.211 58.279 58.000 0.113 0.000 1.335 211 F CB 0.738 39.820 39.000 0.137 0.000 1.014 211 F HN 0.032 nan 8.300 nan 0.000 0.537 212 G N -0.513 108.379 108.800 0.152 0.000 2.132 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.228 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.228 212 G C -0.324 174.529 174.900 -0.078 0.000 1.000 212 G CA -0.511 44.591 45.100 0.004 0.000 0.693 212 G HN 0.291 nan 8.290 nan 0.000 0.515 213 Y N 0.154 120.463 120.300 0.015 0.000 2.457 213 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 213 Y C 0.696 176.569 175.900 -0.044 0.000 1.119 213 Y CA -0.430 57.667 58.100 -0.006 0.000 1.143 213 Y CB 2.331 40.764 38.460 -0.044 0.000 1.230 213 Y HN 0.155 nan 8.280 nan 0.000 0.469 214 S N 0.302 116.061 115.700 0.099 0.000 2.618 214 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 214 S C -1.894 172.706 174.600 0.001 0.000 1.138 214 S CA -0.671 57.551 58.200 0.036 0.000 0.844 214 S CB 0.936 64.163 63.200 0.045 0.000 1.127 214 S HN 0.564 nan 8.310 nan 0.000 0.474 215 H N 1.193 120.285 119.070 0.036 0.000 2.492 215 H HA 0.506 5.062 4.556 -0.000 0.000 0.345 215 H C 0.243 175.551 175.328 -0.033 0.000 1.136 215 H CA -0.401 55.650 56.048 0.005 0.000 1.202 215 H CB 1.721 31.479 29.762 -0.007 0.000 1.524 215 H HN 0.724 nan 8.280 nan 0.000 0.506 216 S N 1.883 117.645 115.700 0.103 0.000 2.617 216 S HA 0.273 4.743 4.470 -0.000 0.000 0.259 216 S C 0.489 175.062 174.600 -0.045 0.000 1.301 216 S CA -0.656 57.533 58.200 -0.017 0.000 0.984 216 S CB 1.278 64.420 63.200 -0.098 0.000 0.954 216 S HN 0.472 nan 8.310 nan 0.000 0.572 217 S N 1.226 116.879 115.700 -0.078 0.000 2.536 217 S HA 0.754 5.224 4.470 -0.000 0.000 0.298 217 S C -2.596 171.931 174.600 -0.121 0.000 1.083 217 S CA -1.647 56.495 58.200 -0.096 0.000 0.995 217 S CB 1.179 64.333 63.200 -0.076 0.000 1.058 217 S HN 0.763 nan 8.310 nan 0.000 0.488 218 P HA 0.420 nan 4.420 nan 0.000 0.321 218 P C -1.412 175.768 177.300 -0.201 0.000 1.304 218 P CA -0.460 62.530 63.100 -0.183 0.000 0.759 218 P CB 0.608 32.155 31.700 -0.255 0.000 1.385 219 E N -0.546 119.503 120.200 -0.252 0.000 2.263 219 E HA 0.287 4.636 4.350 -0.000 0.000 0.268 219 E C -1.591 174.913 176.600 -0.160 0.000 0.884 219 E CA -0.617 55.686 56.400 -0.162 0.000 0.766 219 E CB 0.997 30.617 29.700 -0.134 0.000 1.196 219 E HN 0.279 nan 8.360 nan 0.000 0.416 220 Y N 3.409 123.773 120.300 0.106 0.000 2.454 220 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 220 Y C -0.537 175.530 175.900 0.279 0.000 0.970 220 Y CA -0.684 57.544 58.100 0.213 0.000 1.204 220 Y CB 0.598 39.170 38.460 0.187 0.000 1.122 220 Y HN 0.487 nan 8.280 nan 0.000 0.514 221 W N 6.608 128.026 121.300 0.197 0.000 2.349 221 W HA 0.561 5.220 4.660 -0.000 0.000 0.309 221 W C -1.138 175.487 176.519 0.178 0.000 1.083 221 W CA -1.845 55.593 57.345 0.154 0.000 1.224 221 W CB 0.488 29.999 29.460 0.085 0.000 1.256 221 W HN 0.384 nan 8.180 nan 0.000 0.461 222 I N 7.960 128.483 120.570 -0.079 0.000 2.322 222 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 222 I C 1.168 176.873 176.117 -0.687 0.000 1.060 222 I CA 0.030 61.183 61.300 -0.245 0.000 1.309 222 I CB 0.891 38.825 38.000 -0.110 0.000 1.415 222 I HN 0.447 nan 8.210 nan 0.000 0.492 223 K N 3.380 123.324 120.400 -0.761 0.000 2.418 223 K HA 0.030 4.349 4.320 -0.000 0.000 0.195 223 K C 0.849 177.236 176.600 -0.356 0.000 1.035 223 K CA 0.104 55.888 56.287 -0.837 0.000 1.003 223 K CB 0.086 32.194 32.500 -0.653 0.000 0.793 223 K HN 0.727 nan 8.250 nan 0.000 0.494 224 S N 0.401 116.000 115.700 -0.168 0.000 2.589 224 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 224 S C 0.752 175.387 174.600 0.057 0.000 1.342 224 S CA -0.843 57.332 58.200 -0.041 0.000 1.005 224 S CB 1.073 64.275 63.200 0.002 0.000 0.909 224 S HN 0.220 nan 8.310 nan 0.000 0.555 225 G N 0.051 108.868 108.800 0.029 0.000 2.616 225 G HA2 0.457 4.417 3.960 -0.000 0.000 0.268 225 G HA3 0.457 4.417 3.960 -0.000 0.000 0.268 225 G C -0.340 174.577 174.900 0.028 0.000 1.213 225 G CA -0.783 44.323 45.100 0.010 0.000 0.926 225 G HN 0.748 nan 8.290 nan 0.000 0.523 226 T N 1.048 115.567 114.554 -0.058 0.000 2.888 226 T HA 0.229 4.578 4.350 -0.000 0.000 0.301 226 T C 1.101 175.281 174.700 -0.866 0.000 1.001 226 T CA 0.334 62.257 62.100 -0.295 0.000 1.147 226 T CB 0.174 68.981 68.868 -0.103 0.000 0.931 226 T HN 0.627 nan 8.240 nan 0.000 0.541 227 L N 1.387 121.306 121.223 -2.173 0.000 4.291 227 L HA -0.151 4.189 4.340 -0.000 0.000 0.413 227 L C -0.240 176.099 176.870 -0.886 0.000 1.162 227 L CA -0.045 53.599 54.840 -1.993 0.000 0.961 227 L CB -1.925 39.573 42.059 -0.935 0.000 2.095 227 L HN 0.415 nan 8.230 nan 0.000 0.838 228 V N -0.653 118.979 119.914 -0.469 0.000 2.495 228 V HA 0.481 4.600 4.120 -0.000 0.000 0.298 228 V C -1.897 174.408 176.094 0.350 0.000 1.031 228 V CA -1.542 60.760 62.300 0.003 0.000 0.871 228 V CB 1.906 33.719 31.823 -0.016 0.000 0.988 228 V HN -0.141 nan 8.190 nan 0.000 0.432 229 P HA 0.141 nan 4.420 nan 0.000 0.268 229 P C -0.585 176.835 177.300 0.201 0.000 1.205 229 P CA 0.056 63.322 63.100 0.277 0.000 0.771 229 P CB 0.502 32.316 31.700 0.189 0.000 0.858 230 V N 3.129 123.171 119.914 0.212 0.000 2.567 230 V HA 0.456 4.576 4.120 -0.000 0.000 0.289 230 V C 0.825 177.111 176.094 0.321 0.000 1.049 230 V CA -0.112 62.308 62.300 0.201 0.000 0.969 230 V CB 1.245 33.095 31.823 0.046 0.000 0.995 230 V HN 0.725 nan 8.190 nan 0.000 0.471 231 T N 1.165 115.799 114.554 0.134 0.000 2.927 231 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 231 T C 0.927 175.517 174.700 -0.183 0.000 1.040 231 T CA -0.813 61.189 62.100 -0.163 0.000 1.010 231 T CB 1.534 70.322 68.868 -0.133 0.000 1.177 231 T HN 0.659 nan 8.240 nan 0.000 0.546 232 R N 0.639 120.873 120.500 -0.443 0.000 2.237 232 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 232 R C 0.964 177.289 176.300 0.042 0.000 1.080 232 R CA 1.364 57.401 56.100 -0.105 0.000 0.995 232 R CB -0.855 29.342 30.300 -0.172 0.000 0.875 232 R HN 0.605 nan 8.270 nan 0.000 0.462 233 N N 0.575 119.271 118.700 -0.007 0.000 2.461 233 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 233 N C 0.093 175.626 175.510 0.039 0.000 1.134 233 N CA 0.487 53.552 53.050 0.024 0.000 0.878 233 N CB 0.355 38.840 38.487 -0.004 0.000 0.972 233 N HN 0.231 nan 8.380 nan 0.000 0.456 234 D N 0.142 120.573 120.400 0.052 0.000 2.349 234 D HA 0.141 4.780 4.640 -0.000 0.000 0.214 234 D C -0.021 176.303 176.300 0.040 0.000 1.063 234 D CA 0.256 54.267 54.000 0.017 0.000 0.847 234 D CB 0.880 41.681 40.800 0.001 0.000 0.933 234 D HN 0.280 nan 8.370 nan 0.000 0.513 235 I N 1.696 122.368 120.570 0.171 0.000 2.330 235 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 235 I C -0.297 176.004 176.117 0.307 0.000 1.025 235 I CA -0.584 60.883 61.300 0.279 0.000 1.197 235 I CB 1.934 40.229 38.000 0.492 0.000 1.358 235 I HN -0.401 nan 8.210 nan 0.000 0.467 236 V N 6.736 126.827 119.914 0.296 0.000 2.481 236 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 236 V C 0.297 176.555 176.094 0.275 0.000 1.042 236 V CA -0.776 61.698 62.300 0.290 0.000 0.928 236 V CB 1.780 33.790 31.823 0.312 0.000 0.986 236 V HN 0.612 nan 8.190 nan 0.000 0.462 237 K N 5.092 125.591 120.400 0.164 0.000 2.285 237 K HA 0.527 4.847 4.320 -0.000 0.000 0.286 237 K C -1.075 175.489 176.600 -0.059 0.000 1.072 237 K CA -0.317 55.938 56.287 -0.054 0.000 0.913 237 K CB 0.467 32.930 32.500 -0.062 0.000 1.067 237 K HN 0.595 nan 8.250 nan 0.000 0.479 238 I N 4.817 125.316 120.570 -0.118 0.000 2.382 238 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 238 I C -0.216 175.826 176.117 -0.124 0.000 1.002 238 I CA -0.560 60.689 61.300 -0.085 0.000 1.135 238 I CB 1.701 39.653 38.000 -0.080 0.000 1.288 238 I HN 0.583 nan 8.210 nan 0.000 0.448 239 E N 4.807 124.952 120.200 -0.093 0.000 2.222 239 E HA 0.750 5.100 4.350 -0.000 0.000 0.272 239 E C -0.202 176.357 176.600 -0.069 0.000 0.982 239 E CA -1.004 55.342 56.400 -0.089 0.000 0.842 239 E CB 1.933 31.591 29.700 -0.068 0.000 1.144 239 E HN 0.789 nan 8.360 nan 0.000 0.397 240 G N 1.995 110.757 108.800 -0.063 0.000 3.435 240 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 240 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 240 G C -0.395 174.482 174.900 -0.039 0.000 1.189 240 G CA -1.046 44.026 45.100 -0.046 0.000 1.069 240 G HN 0.457 nan 8.290 nan 0.000 0.508 241 I N 2.736 123.290 120.570 -0.027 0.000 2.906 241 I HA -0.023 4.147 4.170 -0.000 0.000 0.301 241 I C 1.005 177.125 176.117 0.005 0.000 1.221 241 I CA 1.101 62.397 61.300 -0.007 0.000 1.435 241 I CB 0.320 38.319 38.000 -0.002 0.000 1.345 241 I HN 0.741 nan 8.210 nan 0.000 0.558 242 D N 2.906 123.325 120.400 0.032 0.000 3.077 242 D HA -0.163 4.476 4.640 -0.000 0.000 0.212 242 D C 0.365 176.665 176.300 0.000 0.000 1.125 242 D CA 1.052 55.072 54.000 0.034 0.000 0.970 242 D CB -1.049 39.763 40.800 0.020 0.000 1.110 242 D HN 0.686 nan 8.370 nan 0.000 0.419 243 A N 0.242 123.048 122.820 -0.023 0.000 2.492 243 A HA 0.463 4.782 4.320 -0.000 0.000 0.236 243 A C 1.188 178.726 177.584 -0.076 0.000 1.078 243 A CA 1.027 53.032 52.037 -0.053 0.000 0.773 243 A CB 0.434 19.391 19.000 -0.072 0.000 1.023 243 A HN 0.322 nan 8.150 nan 0.000 0.504 244 T N -2.680 111.819 114.554 -0.090 0.000 2.927 244 T HA 0.712 5.062 4.350 -0.000 0.000 0.286 244 T C 0.884 175.480 174.700 -0.173 0.000 1.040 244 T CA 0.166 62.192 62.100 -0.124 0.000 1.010 244 T CB 1.492 70.307 68.868 -0.089 0.000 1.177 244 T HN 2.397 nan 8.240 nan 0.000 0.546 245 G N -0.969 107.689 108.800 -0.237 0.000 2.232 245 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.226 245 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.226 245 G C 0.550 175.073 174.900 -0.628 0.000 0.996 245 G CA 0.276 45.203 45.100 -0.289 0.000 0.626 245 G HN 1.272 nan 8.290 nan 0.000 0.509 246 G N -0.136 108.194 108.800 -0.783 0.000 3.345 246 G HA2 0.382 4.342 3.960 -0.000 0.000 0.202 246 G HA3 0.382 4.342 3.960 -0.000 0.000 0.202 246 G C 1.077 175.053 174.900 -1.541 0.000 1.740 246 G CA 1.009 45.151 45.100 -1.596 0.000 0.806 246 G HN 0.358 nan 8.290 nan 0.000 0.718 247 N N 0.665 118.839 118.700 -0.876 0.000 2.244 247 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 247 N C 0.610 176.011 175.510 -0.181 0.000 1.016 247 N CA 0.563 53.447 53.050 -0.276 0.000 0.866 247 N CB -0.143 38.338 38.487 -0.009 0.000 0.980 247 N HN 0.242 nan 8.380 nan 0.000 0.430 248 N N 1.779 120.364 118.700 -0.192 0.000 3.193 248 N HA 0.021 4.760 4.740 -0.000 0.000 0.312 248 N C -1.034 174.409 175.510 -0.113 0.000 1.261 248 N CA 0.190 53.184 53.050 -0.094 0.000 1.208 248 N CB -0.225 38.233 38.487 -0.050 0.000 1.471 248 N HN 0.334 nan 8.380 nan 0.000 0.548 249 Q N 0.281 120.017 119.800 -0.106 0.000 2.297 249 Q HA 0.453 4.793 4.340 -0.000 0.000 0.268 249 Q C -2.172 173.805 176.000 -0.038 0.000 1.045 249 Q CA -1.952 53.801 55.803 -0.082 0.000 0.861 249 Q CB 1.660 30.341 28.738 -0.094 0.000 1.344 249 Q HN 0.314 nan 8.270 nan 0.000 0.452 250 P HA 0.109 nan 4.420 nan 0.000 0.209 250 P C -1.602 175.696 177.300 -0.003 0.000 1.843 250 P CA -0.080 63.012 63.100 -0.013 0.000 0.985 250 P CB -0.174 31.517 31.700 -0.014 0.000 1.904 251 N N 0.831 119.533 118.700 0.002 0.000 3.102 251 N HA 0.368 5.107 4.740 -0.000 0.000 0.299 251 N C -0.958 174.562 175.510 0.016 0.000 1.482 251 N CA -1.446 51.610 53.050 0.011 0.000 0.785 251 N CB 0.473 38.970 38.487 0.017 0.000 1.680 251 N HN -0.026 nan 8.380 nan 0.000 0.594 252 I N 0.925 121.507 120.570 0.020 0.000 2.371 252 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 252 I C -2.294 173.841 176.117 0.030 0.000 1.028 252 I CA -1.700 59.614 61.300 0.023 0.000 1.345 252 I CB 0.571 38.584 38.000 0.021 0.000 1.407 252 I HN 0.502 nan 8.210 nan 0.000 0.501 253 P HA 0.283 nan 4.420 nan 0.000 0.286 253 P C -1.493 175.837 177.300 0.051 0.000 1.293 253 P CA -0.154 62.973 63.100 0.044 0.000 0.770 253 P CB 0.671 32.395 31.700 0.040 0.000 1.206 254 D N -2.228 118.214 120.400 0.069 0.000 2.736 254 D HA 0.281 4.920 4.640 -0.000 0.000 0.223 254 D C 0.614 176.988 176.300 0.123 0.000 1.231 254 D CA -0.554 53.495 54.000 0.080 0.000 0.818 254 D CB 1.003 41.843 40.800 0.067 0.000 1.587 254 D HN 0.123 nan 8.370 nan 0.000 0.463 255 I N 2.283 122.932 120.570 0.132 0.000 2.494 255 I HA 0.116 4.286 4.170 -0.000 0.000 0.250 255 I C -1.010 175.252 176.117 0.242 0.000 1.112 255 I CA -0.140 61.272 61.300 0.187 0.000 1.438 255 I CB -0.864 37.230 38.000 0.157 0.000 1.111 255 I HN 0.361 nan 8.210 nan 0.000 0.431 256 P HA -0.157 nan 4.420 nan 0.000 0.215 256 P C 1.601 179.049 177.300 0.246 0.000 1.153 256 P CA 1.764 64.970 63.100 0.177 0.000 0.853 256 P CB -0.034 31.726 31.700 0.101 0.000 0.788 257 A N -0.403 122.567 122.820 0.249 0.000 1.986 257 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 257 A C 2.260 180.153 177.584 0.515 0.000 1.171 257 A CA 2.175 54.426 52.037 0.358 0.000 0.640 257 A CB -1.888 17.206 19.000 0.157 0.000 0.811 257 A HN 0.232 nan 8.150 nan 0.000 0.451 258 H N -0.317 118.973 119.070 0.365 0.000 2.457 258 H HA 0.100 4.656 4.556 -0.000 0.000 0.294 258 H C 1.193 176.885 175.328 0.607 0.000 1.064 258 H CA 1.417 57.770 56.048 0.509 0.000 1.330 258 H CB -0.182 29.806 29.762 0.377 0.000 1.395 258 H HN 0.399 nan 8.280 nan 0.000 0.541 259 L N -0.773 120.666 121.223 0.361 0.000 2.653 259 L HA 0.106 4.446 4.340 -0.000 0.000 0.231 259 L C 0.024 177.018 176.870 0.206 0.000 1.153 259 L CA -0.209 54.744 54.840 0.189 0.000 0.933 259 L CB 0.175 42.327 42.059 0.154 0.000 1.175 259 L HN 0.355 nan 8.230 nan 0.000 0.473 260 W N 0.377 121.649 121.300 -0.045 0.000 2.481 260 W HA 0.290 4.950 4.660 -0.000 0.000 0.285 260 W C -1.865 174.335 176.519 -0.532 0.000 1.017 260 W CA -0.514 56.694 57.345 -0.228 0.000 1.499 260 W CB 1.062 30.381 29.460 -0.234 0.000 1.381 260 W HN -0.073 nan 8.180 nan 0.000 0.390 261 Y N 6.386 126.374 120.300 -0.521 0.000 2.712 261 Y HA 0.204 4.753 4.550 -0.000 0.000 0.328 261 Y C 0.419 176.064 175.900 -0.424 0.000 0.995 261 Y CA -0.142 57.719 58.100 -0.399 0.000 1.283 261 Y CB 0.018 38.453 38.460 -0.042 0.000 1.092 261 Y HN 0.386 nan 8.280 nan 0.000 0.519 262 F N -0.577 119.038 119.950 -0.559 0.000 2.546 262 F HA -0.332 4.195 4.527 -0.000 0.000 0.676 262 F C 1.201 176.480 175.800 -0.870 0.000 0.489 262 F CA 1.456 59.151 58.000 -0.507 0.000 0.816 262 F CB -1.464 37.332 39.000 -0.339 0.000 1.671 262 F HN 0.535 nan 8.300 nan 0.000 0.264 263 G N -1.092 107.110 108.800 -0.997 0.000 2.749 263 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 263 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 263 G C -1.462 172.797 174.900 -1.068 0.000 1.352 263 G CA -0.802 43.508 45.100 -1.315 0.000 0.789 263 G HN 0.090 nan 8.290 nan 0.000 0.509 264 L N 0.426 121.323 121.223 -0.543 0.000 2.514 264 L HA 0.435 4.774 4.340 -0.000 0.000 0.280 264 L C 0.379 177.082 176.870 -0.279 0.000 1.223 264 L CA 0.323 55.068 54.840 -0.158 0.000 0.864 264 L CB 0.576 42.632 42.059 -0.006 0.000 1.118 264 L HN 0.518 nan 8.230 nan 0.000 0.494 265 I N 0.652 121.037 120.570 -0.308 0.000 2.775 265 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 265 I C 0.622 176.294 176.117 -0.742 0.000 1.287 265 I CA 0.272 61.251 61.300 -0.536 0.000 1.029 265 I CB 1.972 39.592 38.000 -0.632 0.000 1.282 265 I HN 0.646 nan 8.210 nan 0.000 0.426 266 G N 3.360 111.509 108.800 -1.086 0.000 2.176 266 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 266 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 266 G C 0.567 175.020 174.900 -0.745 0.000 0.979 266 G CA 0.783 44.957 45.100 -1.542 0.000 0.641 266 G HN 1.012 nan 8.290 nan 0.000 0.530 267 T N -3.497 110.811 114.554 -0.409 0.000 2.985 267 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 267 T C 1.487 176.139 174.700 -0.079 0.000 1.021 267 T CA 0.728 62.729 62.100 -0.165 0.000 0.957 267 T CB 0.142 68.954 68.868 -0.093 0.000 1.047 267 T HN 1.027 nan 8.240 nan 0.000 0.511 268 c N 3.790 122.348 118.600 -0.070 0.000 2.523 268 c HA 0.352 4.922 4.570 -0.000 0.000 0.406 268 c C 0.875 174.999 174.090 0.056 0.000 1.449 268 c CA -0.764 55.572 56.329 0.012 0.000 1.588 268 c CB -1.697 40.842 42.510 0.049 0.000 2.514 268 c HN 0.438 nan 8.230 nan 0.000 0.606 269 L N 0.000 121.245 121.223 0.037 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.866 54.840 0.043 0.000 0.813 269 L CB 0.000 42.074 42.059 0.025 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502