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 1sib_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 Q N 0.261 120.029 119.800 -0.054 0.000 2.227 2 Q HA 0.670 5.010 4.340 0.000 0.000 0.245 2 Q C -0.157 175.802 176.000 -0.069 0.000 0.926 2 Q CA 0.079 55.837 55.803 -0.075 0.000 0.895 2 Q CB 1.271 29.982 28.738 -0.046 0.000 1.230 2 Q HN 1.361 nan 8.270 nan 0.000 0.450 3 S N 1.073 116.722 115.700 -0.086 0.000 2.546 3 S HA 0.548 5.018 4.470 0.000 0.000 0.274 3 S C -1.246 173.326 174.600 -0.046 0.000 1.121 3 S CA -0.790 57.376 58.200 -0.057 0.000 0.887 3 S CB 1.701 64.865 63.200 -0.061 0.000 1.094 3 S HN 0.363 nan 8.310 nan 0.000 0.474 4 V N 3.609 123.515 119.914 -0.013 0.000 2.333 4 V HA 0.427 4.547 4.120 0.000 0.000 0.274 4 V C -2.214 173.888 176.094 0.014 0.000 1.028 4 V CA -1.633 60.667 62.300 0.001 0.000 0.851 4 V CB 0.572 32.405 31.823 0.017 0.000 1.000 4 V HN 0.814 nan 8.190 nan 0.000 0.456 5 P HA -0.020 nan 4.420 nan 0.000 0.266 5 P C 0.540 177.857 177.300 0.028 0.000 1.193 5 P CA -0.011 63.091 63.100 0.003 0.000 0.770 5 P CB 0.275 31.944 31.700 -0.050 0.000 0.836 6 Y N 1.618 121.942 120.300 0.041 0.000 2.207 6 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 6 Y C 2.072 177.989 175.900 0.028 0.000 1.156 6 Y CA 1.790 59.908 58.100 0.029 0.000 1.182 6 Y CB -1.578 36.896 38.460 0.023 0.000 0.979 6 Y HN 0.376 nan 8.280 nan 0.000 0.521 7 G N 0.701 109.131 108.800 -0.617 0.000 2.448 7 G HA2 -0.172 3.789 3.960 0.000 0.000 0.219 7 G HA3 -0.172 3.789 3.960 0.000 0.000 0.219 7 G C 1.542 176.351 174.900 -0.152 0.000 1.127 7 G CA 1.371 46.169 45.100 -0.503 0.000 0.766 7 G HN 0.425 nan 8.290 nan 0.000 0.552 8 V N 0.893 120.814 119.914 0.011 0.000 2.270 8 V HA -0.163 3.957 4.120 0.000 0.000 0.245 8 V C 3.033 179.126 176.094 -0.001 0.000 1.043 8 V CA 2.204 64.540 62.300 0.060 0.000 1.014 8 V CB -0.744 31.105 31.823 0.043 0.000 0.645 8 V HN 0.344 nan 8.190 nan 0.000 0.447 9 S N -0.776 114.927 115.700 0.005 0.000 2.345 9 S HA -0.275 4.195 4.470 0.000 0.000 0.220 9 S C 2.057 176.672 174.600 0.025 0.000 1.031 9 S CA 1.821 60.027 58.200 0.009 0.000 0.996 9 S CB -0.362 62.862 63.200 0.042 0.000 0.882 9 S HN 0.665 nan 8.310 nan 0.000 0.445 10 Q N 0.727 120.560 119.800 0.056 0.000 2.226 10 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 10 Q C 1.858 177.867 176.000 0.016 0.000 0.975 10 Q CA 1.385 57.223 55.803 0.058 0.000 0.866 10 Q CB -0.281 28.532 28.738 0.125 0.000 0.915 10 Q HN 0.800 nan 8.270 nan 0.000 0.440 11 I N -3.557 117.009 120.570 -0.006 0.000 3.578 11 I HA 0.201 4.371 4.170 0.000 0.000 0.295 11 I C 0.268 176.388 176.117 0.005 0.000 1.280 11 I CA 0.152 61.453 61.300 0.001 0.000 1.347 11 I CB 0.330 38.334 38.000 0.007 0.000 1.051 11 I HN -0.022 nan 8.210 nan 0.000 0.460 12 K N 0.210 120.604 120.400 -0.010 0.000 3.365 12 K HA -0.170 4.150 4.320 0.000 0.000 0.291 12 K C 1.169 177.732 176.600 -0.063 0.000 1.295 12 K CA 0.495 56.767 56.287 -0.024 0.000 0.851 12 K CB -1.684 30.815 32.500 -0.003 0.000 1.406 12 K HN 0.589 nan 8.250 nan 0.000 0.506 13 A N 0.169 122.930 122.820 -0.100 0.000 1.883 13 A HA -0.084 4.236 4.320 0.000 0.000 0.217 13 A C -0.677 176.608 177.584 -0.497 0.000 1.186 13 A CA 1.695 53.601 52.037 -0.218 0.000 0.624 13 A CB -0.804 18.096 19.000 -0.167 0.000 0.822 13 A HN 0.328 nan 8.150 nan 0.000 0.444 14 P HA -0.163 nan 4.420 nan 0.000 0.218 14 P C 1.581 178.795 177.300 -0.144 0.000 1.146 14 P CA 1.742 64.628 63.100 -0.356 0.000 0.813 14 P CB -0.066 31.541 31.700 -0.154 0.000 0.778 15 A N -0.828 121.945 122.820 -0.079 0.000 1.898 15 A HA -0.146 4.174 4.320 0.000 0.000 0.216 15 A C 2.169 179.788 177.584 0.058 0.000 1.181 15 A CA 1.258 53.293 52.037 -0.004 0.000 0.620 15 A CB -1.414 17.584 19.000 -0.003 0.000 0.819 15 A HN 0.110 nan 8.150 nan 0.000 0.442 16 L N -1.388 119.880 121.223 0.075 0.000 2.072 16 L HA -0.148 4.192 4.340 0.000 0.000 0.205 16 L C 2.503 179.554 176.870 0.303 0.000 1.079 16 L CA 1.589 56.553 54.840 0.207 0.000 0.752 16 L CB -1.095 41.067 42.059 0.171 0.000 0.906 16 L HN 0.588 nan 8.230 nan 0.000 0.436 17 H N -0.830 118.293 119.070 0.088 0.000 2.387 17 H HA -0.146 4.411 4.556 0.000 0.000 0.299 17 H C 2.361 177.695 175.328 0.011 0.000 1.099 17 H CA 1.387 57.461 56.048 0.043 0.000 1.315 17 H CB 0.185 29.962 29.762 0.025 0.000 1.380 17 H HN 0.366 nan 8.280 nan 0.000 0.513 18 S N 0.453 116.242 115.700 0.148 0.000 2.558 18 S HA -0.043 4.427 4.470 0.000 0.000 0.217 18 S C 1.501 176.123 174.600 0.037 0.000 0.975 18 S CA 0.232 58.473 58.200 0.069 0.000 0.912 18 S CB 0.253 63.484 63.200 0.052 0.000 0.776 18 S HN 0.422 nan 8.310 nan 0.000 0.526 19 Q N 0.187 120.021 119.800 0.056 0.000 2.282 19 Q HA 0.410 4.750 4.340 0.000 0.000 0.206 19 Q C 1.276 177.129 176.000 -0.244 0.000 0.878 19 Q CA 0.300 56.118 55.803 0.024 0.000 0.944 19 Q CB 0.582 29.451 28.738 0.218 0.000 1.100 19 Q HN 0.667 nan 8.270 nan 0.000 0.509 20 G N 0.320 109.004 108.800 -0.193 0.000 2.176 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 20 G C -0.473 174.206 174.900 -0.369 0.000 0.979 20 G CA -0.376 44.549 45.100 -0.293 0.000 0.641 20 G HN 0.333 nan 8.290 nan 0.000 0.530 21 Y N 1.803 122.099 120.300 -0.007 0.000 2.585 21 Y HA 0.436 4.986 4.550 0.000 0.000 0.354 21 Y C 1.729 177.625 175.900 -0.007 0.000 1.024 21 Y CA 0.516 58.605 58.100 -0.017 0.000 1.321 21 Y CB 0.801 39.242 38.460 -0.031 0.000 1.151 21 Y HN 0.239 nan 8.280 nan 0.000 0.525 22 T N -1.605 112.957 114.554 0.013 0.000 3.084 22 T HA 0.360 4.710 4.350 0.000 0.000 0.270 22 T C 1.190 175.863 174.700 -0.044 0.000 1.008 22 T CA 0.024 62.065 62.100 -0.099 0.000 0.900 22 T CB -0.014 68.730 68.868 -0.207 0.000 1.084 22 T HN 0.931 nan 8.240 nan 0.000 0.538 23 G N 2.074 110.892 108.800 0.030 0.000 2.171 23 G HA2 -0.228 3.732 3.960 0.000 0.000 0.238 23 G HA3 -0.228 3.732 3.960 0.000 0.000 0.238 23 G C 0.105 175.026 174.900 0.034 0.000 1.039 23 G CA 0.111 45.240 45.100 0.048 0.000 0.759 23 G HN 1.410 nan 8.290 nan 0.000 0.501 24 S N -0.382 115.329 115.700 0.019 0.000 2.549 24 S HA 0.436 4.906 4.470 0.000 0.000 0.283 24 S C 1.217 175.839 174.600 0.036 0.000 1.320 24 S CA 0.983 59.191 58.200 0.014 0.000 1.058 24 S CB 1.027 64.224 63.200 -0.006 0.000 0.882 24 S HN 1.204 nan 8.310 nan 0.000 0.498 25 N N 0.244 118.971 118.700 0.045 0.000 2.980 25 N HA -0.147 4.593 4.740 0.000 0.000 0.219 25 N C -0.478 175.081 175.510 0.082 0.000 0.883 25 N CA 1.127 54.213 53.050 0.061 0.000 1.018 25 N CB -1.649 36.868 38.487 0.049 0.000 1.041 25 N HN 0.543 nan 8.380 nan 0.000 0.592 26 V N 1.263 121.228 119.914 0.085 0.000 2.607 26 V HA 0.254 4.374 4.120 0.000 0.000 0.289 26 V C 0.577 176.755 176.094 0.141 0.000 1.053 26 V CA -0.038 62.323 62.300 0.101 0.000 0.996 26 V CB 1.582 33.462 31.823 0.094 0.000 0.995 26 V HN 0.018 nan 8.190 nan 0.000 0.476 27 K N 3.654 124.146 120.400 0.153 0.000 2.339 27 K HA 0.664 4.984 4.320 0.000 0.000 0.264 27 K C -1.371 175.335 176.600 0.177 0.000 0.986 27 K CA -0.408 56.011 56.287 0.220 0.000 0.866 27 K CB 1.918 34.482 32.500 0.106 0.000 1.103 27 K HN 0.419 nan 8.250 nan 0.000 0.441 28 V N 2.009 122.072 119.914 0.249 0.000 2.540 28 V HA 0.580 4.701 4.120 0.000 0.000 0.302 28 V C -0.535 175.716 176.094 0.261 0.000 1.035 28 V CA -1.009 61.410 62.300 0.199 0.000 0.873 28 V CB 1.709 33.624 31.823 0.153 0.000 0.992 28 V HN 0.852 nan 8.190 nan 0.000 0.428 29 A N 4.235 127.174 122.820 0.198 0.000 2.271 29 A HA 0.718 5.038 4.320 0.000 0.000 0.317 29 A C -0.477 177.189 177.584 0.135 0.000 1.245 29 A CA -0.444 51.714 52.037 0.202 0.000 0.857 29 A CB 1.124 20.240 19.000 0.193 0.000 1.175 29 A HN 0.691 nan 8.150 nan 0.000 0.512 30 V N 5.510 125.494 119.914 0.117 0.000 2.258 30 V HA 0.113 4.233 4.120 0.000 0.000 0.258 30 V C 0.193 176.322 176.094 0.057 0.000 1.121 30 V CA 0.008 62.356 62.300 0.079 0.000 0.942 30 V CB -0.138 31.723 31.823 0.064 0.000 1.170 30 V HN 0.752 nan 8.190 nan 0.000 0.487 31 I N 4.550 125.159 120.570 0.065 0.000 2.453 31 I HA 0.159 4.329 4.170 0.000 0.000 0.300 31 I C 0.398 176.559 176.117 0.073 0.000 1.159 31 I CA 0.814 62.145 61.300 0.052 0.000 1.379 31 I CB -0.244 37.798 38.000 0.070 0.000 1.460 31 I HN 0.640 nan 8.210 nan 0.000 0.601 32 D N 1.881 122.314 120.400 0.055 0.000 3.455 32 D HA 0.132 4.773 4.640 0.000 0.000 0.320 32 D C 0.649 176.985 176.300 0.060 0.000 1.401 32 D CA -0.304 53.753 54.000 0.096 0.000 0.982 32 D CB 0.935 41.816 40.800 0.135 0.000 1.397 32 D HN 0.217 nan 8.370 nan 0.000 0.607 33 S N -0.063 115.690 115.700 0.088 0.000 2.754 33 S HA 0.468 4.938 4.470 0.000 0.000 0.223 33 S C 0.873 175.478 174.600 0.008 0.000 0.951 33 S CA 0.623 58.855 58.200 0.053 0.000 0.954 33 S CB -0.801 62.454 63.200 0.092 0.000 0.780 33 S HN 0.962 nan 8.310 nan 0.000 0.509 34 G N 0.646 109.434 108.800 -0.020 0.000 2.781 34 G HA2 -0.101 3.859 3.960 0.000 0.000 0.683 34 G HA3 -0.101 3.859 3.960 0.000 0.000 0.683 34 G C -0.841 174.051 174.900 -0.012 0.000 1.390 34 G CA -0.421 44.637 45.100 -0.071 0.000 0.850 34 G HN 0.683 nan 8.290 nan 0.000 0.557 35 I N 0.078 120.644 120.570 -0.007 0.000 2.498 35 I HA 0.283 4.453 4.170 0.000 0.000 0.290 35 I C -0.486 175.686 176.117 0.092 0.000 1.032 35 I CA -0.910 60.418 61.300 0.046 0.000 1.073 35 I CB 2.066 40.104 38.000 0.063 0.000 1.251 35 I HN 0.532 nan 8.210 nan 0.000 0.426 36 D N 4.114 124.561 120.400 0.077 0.000 2.357 36 D HA -0.022 4.619 4.640 0.000 0.000 0.265 36 D C 1.340 177.713 176.300 0.123 0.000 1.334 36 D CA 0.271 54.331 54.000 0.100 0.000 0.984 36 D CB 0.837 41.690 40.800 0.089 0.000 1.077 36 D HN 0.638 nan 8.370 nan 0.000 0.514 37 S N 1.647 117.436 115.700 0.149 0.000 2.481 37 S HA -0.168 4.302 4.470 0.000 0.000 0.231 37 S C 1.784 176.416 174.600 0.052 0.000 0.996 37 S CA 0.870 59.128 58.200 0.097 0.000 0.942 37 S CB -0.259 62.971 63.200 0.050 0.000 0.768 37 S HN 0.356 nan 8.310 nan 0.000 0.520 38 S N 0.396 116.128 115.700 0.054 0.000 2.607 38 S HA -0.019 4.451 4.470 0.000 0.000 0.224 38 S C 0.722 175.323 174.600 0.001 0.000 0.969 38 S CA -0.367 57.841 58.200 0.013 0.000 0.927 38 S CB -0.978 62.223 63.200 0.001 0.000 0.772 38 S HN 0.695 nan 8.310 nan 0.000 0.533 39 H N 3.744 122.798 119.070 -0.025 0.000 3.046 39 H HA 0.132 4.688 4.556 0.000 0.000 0.303 39 H C -1.505 173.809 175.328 -0.024 0.000 1.002 39 H CA -1.041 54.983 56.048 -0.040 0.000 1.460 39 H CB 1.281 31.016 29.762 -0.045 0.000 1.493 39 H HN 0.190 nan 8.280 nan 0.000 0.559 40 P HA -0.148 nan 4.420 nan 0.000 0.217 40 P C 0.760 178.125 177.300 0.109 0.000 1.148 40 P CA 1.198 64.276 63.100 -0.037 0.000 0.828 40 P CB 0.385 32.024 31.700 -0.102 0.000 0.783 41 D N -1.462 119.116 120.400 0.297 0.000 2.427 41 D HA 0.221 4.861 4.640 0.000 0.000 0.224 41 D C -0.512 175.885 176.300 0.163 0.000 1.157 41 D CA -0.149 54.009 54.000 0.263 0.000 0.828 41 D CB -0.248 40.804 40.800 0.421 0.000 0.974 41 D HN -0.074 nan 8.370 nan 0.000 0.498 42 L N 0.390 121.692 121.223 0.133 0.000 2.472 42 L HA 0.456 4.796 4.340 0.000 0.000 0.260 42 L C -1.179 175.704 176.870 0.022 0.000 0.963 42 L CA -0.718 54.145 54.840 0.038 0.000 0.829 42 L CB 2.223 44.289 42.059 0.011 0.000 1.348 42 L HN -0.305 nan 8.230 nan 0.000 0.408 43 K N 2.279 122.671 120.400 -0.014 0.000 2.626 43 K HA 0.635 4.955 4.320 0.000 0.000 0.223 43 K C -1.599 174.956 176.600 -0.075 0.000 0.992 43 K CA -0.300 55.962 56.287 -0.042 0.000 1.024 43 K CB 1.052 33.525 32.500 -0.045 0.000 1.225 43 K HN 0.307 nan 8.250 nan 0.000 0.498 44 V N 3.430 123.294 119.914 -0.083 0.000 2.583 44 V HA 0.310 4.430 4.120 0.000 0.000 0.287 44 V C 1.129 177.093 176.094 -0.217 0.000 1.051 44 V CA 0.169 62.402 62.300 -0.112 0.000 1.010 44 V CB 1.250 33.074 31.823 0.002 0.000 0.988 44 V HN 0.884 nan 8.190 nan 0.000 0.478 45 A N 3.244 125.851 122.820 -0.354 0.000 2.044 45 A HA 0.673 4.993 4.320 0.000 0.000 0.213 45 A C 1.022 178.456 177.584 -0.250 0.000 1.169 45 A CA 0.902 52.704 52.037 -0.392 0.000 0.724 45 A CB 0.053 18.609 19.000 -0.740 0.000 0.840 45 A HN 1.330 nan 8.150 nan 0.000 0.463 46 G N -3.448 105.263 108.800 -0.149 0.000 2.321 46 G HA2 0.591 4.552 3.960 0.000 0.000 0.296 46 G HA3 0.591 4.552 3.960 0.000 0.000 0.296 46 G C -0.439 174.860 174.900 0.664 0.000 1.287 46 G CA 0.086 45.401 45.100 0.358 0.000 0.846 46 G HN 1.584 nan 8.290 nan 0.000 0.508 47 G N -2.009 107.211 108.800 0.700 0.000 2.321 47 G HA2 0.758 4.718 3.960 0.000 0.000 0.298 47 G HA3 0.758 4.718 3.960 0.000 0.000 0.298 47 G C -1.199 173.644 174.900 -0.095 0.000 1.385 47 G CA 0.658 45.854 45.100 0.159 0.000 0.856 47 G HN 2.248 nan 8.290 nan 0.000 0.584 48 A N -0.371 122.102 122.820 -0.577 0.000 2.398 48 A HA 0.894 5.215 4.320 0.000 0.000 0.301 48 A C -0.094 177.195 177.584 -0.492 0.000 1.041 48 A CA 0.311 52.009 52.037 -0.565 0.000 0.711 48 A CB 1.751 20.005 19.000 -1.243 0.000 1.240 48 A HN 1.993 nan 8.150 nan 0.000 0.420 49 S N 1.754 117.255 115.700 -0.332 0.000 2.616 49 S HA 0.709 5.180 4.470 0.000 0.000 0.277 49 S C 0.405 174.861 174.600 -0.240 0.000 1.234 49 S CA -0.446 57.587 58.200 -0.279 0.000 1.028 49 S CB 0.320 63.379 63.200 -0.235 0.000 0.988 49 S HN 0.611 nan 8.310 nan 0.000 0.522 50 M N 3.296 122.753 119.600 -0.237 0.000 3.056 50 M HA 0.241 4.721 4.480 0.000 0.000 0.457 50 M C -1.086 174.948 176.300 -0.445 0.000 1.407 50 M CA -0.096 55.060 55.300 -0.239 0.000 0.797 50 M CB 0.932 33.459 32.600 -0.122 0.000 1.522 50 M HN 0.268 nan 8.290 nan 0.000 0.531 51 V N 4.053 123.689 119.914 -0.463 0.000 2.334 51 V HA 0.264 4.384 4.120 0.000 0.000 0.281 51 V C -1.554 174.234 176.094 -0.510 0.000 1.016 51 V CA -1.036 60.864 62.300 -0.667 0.000 0.832 51 V CB 1.904 33.507 31.823 -0.367 0.000 0.999 51 V HN 0.071 nan 8.190 nan 0.000 0.439 52 P HA -0.090 nan 4.420 nan 0.000 0.219 52 P C 1.600 178.767 177.300 -0.222 0.000 1.150 52 P CA 0.997 63.896 63.100 -0.335 0.000 0.814 52 P CB 0.438 31.958 31.700 -0.301 0.000 0.787 53 S N -1.014 114.550 115.700 -0.226 0.000 2.481 53 S HA -0.041 4.429 4.470 0.000 0.000 0.231 53 S C 0.317 174.848 174.600 -0.113 0.000 0.996 53 S CA 0.574 58.698 58.200 -0.127 0.000 0.942 53 S CB -0.423 62.726 63.200 -0.085 0.000 0.768 53 S HN 0.149 nan 8.310 nan 0.000 0.520 54 E N -0.223 119.885 120.200 -0.153 0.000 2.361 54 E HA 0.182 4.532 4.350 0.000 0.000 0.270 54 E C 0.173 176.681 176.600 -0.153 0.000 0.911 54 E CA -0.154 56.170 56.400 -0.126 0.000 0.818 54 E CB 1.572 31.206 29.700 -0.109 0.000 1.332 54 E HN 0.217 nan 8.360 nan 0.000 0.402 55 T N -0.802 113.677 114.554 -0.125 0.000 3.081 55 T HA 0.061 4.411 4.350 0.000 0.000 0.250 55 T C 0.541 175.165 174.700 -0.126 0.000 1.100 55 T CA -0.095 61.931 62.100 -0.124 0.000 1.038 55 T CB -0.094 68.724 68.868 -0.084 0.000 0.962 55 T HN 0.272 nan 8.240 nan 0.000 0.516 56 N N 2.187 120.814 118.700 -0.121 0.000 2.589 56 N HA 0.241 4.981 4.740 0.000 0.000 0.232 56 N C -2.167 173.185 175.510 -0.263 0.000 1.015 56 N CA -2.159 50.812 53.050 -0.131 0.000 0.931 56 N CB 1.524 39.987 38.487 -0.041 0.000 1.150 56 N HN -0.019 nan 8.380 nan 0.000 0.512 57 P HA -0.097 nan 4.420 nan 0.000 0.218 57 P C 0.078 176.962 177.300 -0.693 0.000 1.148 57 P CA 1.065 63.749 63.100 -0.692 0.000 0.822 57 P CB 0.063 31.157 31.700 -1.010 0.000 0.784 58 F N -0.579 119.359 119.950 -0.021 0.000 2.716 58 F HA 0.154 4.681 4.527 0.000 0.000 0.301 58 F C 1.119 176.915 175.800 -0.007 0.000 1.210 58 F CA 0.241 58.233 58.000 -0.012 0.000 1.422 58 F CB -0.976 38.019 39.000 -0.009 0.000 1.073 58 F HN -0.007 nan 8.300 nan 0.000 0.525 59 Q N 0.893 120.688 119.800 -0.008 0.000 2.323 59 Q HA 0.277 4.617 4.340 0.000 0.000 0.271 59 Q C -1.825 174.169 176.000 -0.010 0.000 1.048 59 Q CA -0.659 55.152 55.803 0.014 0.000 0.792 59 Q CB 1.979 30.724 28.738 0.012 0.000 1.280 59 Q HN 0.047 nan 8.270 nan 0.000 0.441 60 D N 2.700 123.110 120.400 0.018 0.000 2.454 60 D HA 0.266 4.906 4.640 0.000 0.000 0.247 60 D C -0.389 175.930 176.300 0.032 0.000 1.129 60 D CA -0.318 53.697 54.000 0.026 0.000 0.877 60 D CB 0.983 41.810 40.800 0.046 0.000 1.082 60 D HN 0.635 nan 8.370 nan 0.000 0.537 61 N N 2.241 120.954 118.700 0.022 0.000 2.446 61 N HA -0.015 4.725 4.740 0.000 0.000 0.179 61 N C 1.360 176.889 175.510 0.030 0.000 1.054 61 N CA 0.081 53.143 53.050 0.021 0.000 0.905 61 N CB 0.246 38.737 38.487 0.008 0.000 0.973 61 N HN 0.354 nan 8.380 nan 0.000 0.448 62 N N 0.367 119.092 118.700 0.041 0.000 2.131 62 N HA -0.133 4.607 4.740 0.000 0.000 0.190 62 N C 0.583 176.146 175.510 0.088 0.000 1.055 62 N CA 2.015 55.096 53.050 0.053 0.000 0.853 62 N CB 0.158 38.681 38.487 0.059 0.000 1.035 62 N HN 0.232 nan 8.380 nan 0.000 0.440 63 S N -2.103 113.672 115.700 0.125 0.000 1.677 63 S HA -0.155 4.315 4.470 0.000 0.000 0.248 63 S C 1.036 175.783 174.600 0.245 0.000 1.163 63 S CA 0.653 58.951 58.200 0.163 0.000 1.144 63 S CB -2.195 61.119 63.200 0.190 0.000 1.404 63 S HN 0.644 nan 8.310 nan 0.000 0.567 64 H N 1.789 120.938 119.070 0.132 0.000 2.269 64 H HA 0.034 4.590 4.556 0.000 0.000 0.299 64 H C 2.339 177.754 175.328 0.144 0.000 1.058 64 H CA 2.492 58.617 56.048 0.129 0.000 1.246 64 H CB -0.997 28.781 29.762 0.027 0.000 1.376 64 H HN 0.596 nan 8.280 nan 0.000 0.503 65 G N -0.621 108.273 108.800 0.156 0.000 2.507 65 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 65 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 65 G C 1.651 176.567 174.900 0.026 0.000 1.119 65 G CA 1.509 46.651 45.100 0.070 0.000 0.751 65 G HN 0.481 nan 8.290 nan 0.000 0.574 66 T N -0.789 113.790 114.554 0.042 0.000 2.985 66 T HA -0.027 4.323 4.350 0.000 0.000 0.266 66 T C 1.969 176.640 174.700 -0.049 0.000 1.076 66 T CA 1.017 63.114 62.100 -0.006 0.000 1.135 66 T CB -0.203 68.662 68.868 -0.005 0.000 0.890 66 T HN 0.425 nan 8.240 nan 0.000 0.480 67 H N 0.901 119.912 119.070 -0.099 0.000 2.317 67 H HA 0.112 4.668 4.556 0.000 0.000 0.304 67 H C 2.171 177.405 175.328 -0.156 0.000 1.067 67 H CA 1.090 57.053 56.048 -0.141 0.000 1.352 67 H CB -0.404 29.292 29.762 -0.111 0.000 1.398 67 H HN 0.106 nan 8.280 nan 0.000 0.510 68 V N 1.490 121.410 119.914 0.010 0.000 2.867 68 V HA -0.203 3.917 4.120 0.000 0.000 0.260 68 V C 2.758 178.799 176.094 -0.089 0.000 1.099 68 V CA 1.298 63.564 62.300 -0.057 0.000 1.122 68 V CB -0.941 30.810 31.823 -0.119 0.000 0.708 68 V HN 0.562 nan 8.190 nan 0.000 0.490 69 A N 0.257 123.025 122.820 -0.088 0.000 1.878 69 A HA 0.077 4.397 4.320 0.000 0.000 0.213 69 A C 2.398 179.909 177.584 -0.123 0.000 1.192 69 A CA 1.324 53.314 52.037 -0.078 0.000 0.619 69 A CB -1.018 17.951 19.000 -0.052 0.000 0.837 69 A HN 0.487 nan 8.150 nan 0.000 0.446 70 G N -1.170 107.517 108.800 -0.188 0.000 2.470 70 G HA2 -0.090 3.871 3.960 0.000 0.000 0.220 70 G HA3 -0.090 3.871 3.960 0.000 0.000 0.220 70 G C 1.409 176.182 174.900 -0.211 0.000 1.121 70 G CA 1.595 46.571 45.100 -0.207 0.000 0.766 70 G HN 0.421 nan 8.290 nan 0.000 0.553 71 T N 0.367 114.773 114.554 -0.246 0.000 2.857 71 T HA -0.035 4.315 4.350 0.000 0.000 0.266 71 T C 2.577 177.148 174.700 -0.216 0.000 1.048 71 T CA 0.996 62.919 62.100 -0.295 0.000 1.139 71 T CB -0.005 68.606 68.868 -0.429 0.000 0.874 71 T HN 0.098 nan 8.240 nan 0.000 0.455 72 V N 0.751 120.585 119.914 -0.134 0.000 2.283 72 V HA 0.175 4.295 4.120 0.000 0.000 0.243 72 V C 1.752 177.823 176.094 -0.037 0.000 1.039 72 V CA 1.519 63.783 62.300 -0.060 0.000 1.016 72 V CB -0.384 31.427 31.823 -0.020 0.000 0.650 72 V HN 0.493 nan 8.190 nan 0.000 0.449 73 A N -0.925 121.864 122.820 -0.051 0.000 2.758 73 A HA 0.710 5.030 4.320 0.000 0.000 0.223 73 A C 0.413 177.966 177.584 -0.052 0.000 0.877 73 A CA 0.256 52.268 52.037 -0.042 0.000 1.152 73 A CB -0.278 18.707 19.000 -0.024 0.000 1.239 73 A HN 0.493 nan 8.150 nan 0.000 0.470 74 A N 0.756 123.536 122.820 -0.067 0.000 2.567 74 A HA 0.452 4.772 4.320 0.000 0.000 0.240 74 A C 0.509 178.073 177.584 -0.035 0.000 1.053 74 A CA 0.282 52.286 52.037 -0.055 0.000 0.755 74 A CB -0.262 18.693 19.000 -0.074 0.000 0.978 74 A HN 0.717 nan 8.150 nan 0.000 0.507 75 L N 2.162 123.375 121.223 -0.017 0.000 2.467 75 L HA 0.079 4.419 4.340 0.000 0.000 0.270 75 L C 1.138 177.993 176.870 -0.025 0.000 1.205 75 L CA -0.091 54.735 54.840 -0.024 0.000 0.828 75 L CB 0.197 42.250 42.059 -0.010 0.000 1.101 75 L HN 0.880 nan 8.230 nan 0.000 0.479 76 N N 1.672 120.346 118.700 -0.042 0.000 2.406 76 N HA 0.158 4.898 4.740 0.000 0.000 0.251 76 N C -0.680 174.815 175.510 -0.025 0.000 1.069 76 N CA -0.334 52.694 53.050 -0.037 0.000 0.947 76 N CB 0.368 38.818 38.487 -0.062 0.000 1.111 76 N HN 0.802 nan 8.380 nan 0.000 0.497 77 N N 0.481 119.171 118.700 -0.015 0.000 3.658 77 N HA 0.084 4.824 4.740 0.000 0.000 0.353 77 N C -0.448 175.056 175.510 -0.010 0.000 1.513 77 N CA -0.380 52.664 53.050 -0.010 0.000 0.756 77 N CB 0.087 38.571 38.487 -0.004 0.000 2.702 77 N HN 0.191 nan 8.380 nan 0.000 0.534 78 S N -0.990 114.706 115.700 -0.006 0.000 2.511 78 S HA 0.375 4.846 4.470 0.000 0.000 0.214 78 S C 0.915 175.508 174.600 -0.012 0.000 0.997 78 S CA -0.088 58.107 58.200 -0.008 0.000 0.908 78 S CB -0.697 62.501 63.200 -0.004 0.000 0.803 78 S HN 0.620 nan 8.310 nan 0.000 0.504 79 I N -2.265 118.302 120.570 -0.005 0.000 3.133 79 I HA 0.849 5.019 4.170 0.000 0.000 0.311 79 I C 1.108 177.186 176.117 -0.064 0.000 1.072 79 I CA -0.834 60.462 61.300 -0.006 0.000 1.015 79 I CB 0.569 38.603 38.000 0.057 0.000 1.233 79 I HN 0.244 nan 8.210 nan 0.000 0.473 80 G N 1.642 110.323 108.800 -0.198 0.000 2.627 80 G HA2 -0.217 3.744 3.960 0.000 0.000 0.312 80 G HA3 -0.217 3.744 3.960 0.000 0.000 0.312 80 G C 0.255 174.883 174.900 -0.452 0.000 1.299 80 G CA 1.329 46.017 45.100 -0.687 0.000 0.989 80 G HN 1.563 nan 8.290 nan 0.000 0.547 81 V N -2.433 117.263 119.914 -0.364 0.000 3.488 81 V HA 0.911 5.032 4.120 0.000 0.000 0.291 81 V C 0.294 176.332 176.094 -0.093 0.000 1.163 81 V CA -0.009 62.173 62.300 -0.197 0.000 0.971 81 V CB 1.453 33.163 31.823 -0.188 0.000 1.245 81 V HN 1.636 nan 8.190 nan 0.000 0.456 82 L N 0.116 121.303 121.223 -0.059 0.000 2.455 82 L HA 0.915 5.256 4.340 0.000 0.000 0.264 82 L C 0.020 176.884 176.870 -0.009 0.000 0.968 82 L CA 0.373 55.206 54.840 -0.011 0.000 0.827 82 L CB 1.582 43.664 42.059 0.038 0.000 1.317 82 L HN 1.121 nan 8.230 nan 0.000 0.407 83 G N 2.242 111.042 108.800 0.000 0.000 2.471 83 G HA2 0.495 4.455 3.960 0.000 0.000 0.332 83 G HA3 0.495 4.455 3.960 0.000 0.000 0.332 83 G C 0.550 175.500 174.900 0.083 0.000 1.176 83 G CA -0.315 44.776 45.100 -0.015 0.000 0.949 83 G HN 0.543 nan 8.290 nan 0.000 0.488 84 V N 1.020 120.975 119.914 0.069 0.000 2.261 84 V HA -0.049 4.071 4.120 0.000 0.000 0.246 84 V C 2.191 178.431 176.094 0.244 0.000 1.047 84 V CA 2.272 64.683 62.300 0.186 0.000 1.015 84 V CB -0.592 31.300 31.823 0.114 0.000 0.642 84 V HN 0.813 nan 8.190 nan 0.000 0.446 85 A N 1.112 123.984 122.820 0.087 0.000 3.173 85 A HA 0.436 4.756 4.320 0.000 0.000 0.304 85 A C -1.077 176.480 177.584 -0.045 0.000 1.318 85 A CA -1.080 50.974 52.037 0.028 0.000 1.069 85 A CB -0.116 18.913 19.000 0.048 0.000 1.147 85 A HN 0.418 nan 8.150 nan 0.000 0.547 86 P HA -0.079 nan 4.420 nan 0.000 0.234 86 P C 0.621 177.865 177.300 -0.093 0.000 1.162 86 P CA 1.172 64.197 63.100 -0.125 0.000 0.759 86 P CB 0.358 31.942 31.700 -0.194 0.000 0.813 87 S N -1.699 113.956 115.700 -0.074 0.000 2.733 87 S HA 0.357 4.827 4.470 0.000 0.000 0.247 87 S C 0.910 175.503 174.600 -0.011 0.000 1.043 87 S CA -0.340 57.833 58.200 -0.046 0.000 1.066 87 S CB 0.329 63.500 63.200 -0.049 0.000 1.045 87 S HN 0.230 nan 8.310 nan 0.000 0.586 88 A N 1.577 124.398 122.820 0.003 0.000 2.492 88 A HA 0.426 4.746 4.320 0.000 0.000 0.236 88 A C 0.385 177.991 177.584 0.037 0.000 1.078 88 A CA 0.186 52.247 52.037 0.040 0.000 0.773 88 A CB 0.129 19.159 19.000 0.051 0.000 1.023 88 A HN 0.244 nan 8.150 nan 0.000 0.504 89 S N 0.553 116.304 115.700 0.084 0.000 2.409 89 S HA 0.343 4.813 4.470 0.000 0.000 0.308 89 S C -0.400 174.253 174.600 0.088 0.000 1.080 89 S CA -0.246 57.996 58.200 0.069 0.000 1.081 89 S CB -0.204 63.129 63.200 0.222 0.000 1.009 89 S HN 0.537 nan 8.310 nan 0.000 0.502 90 L N 5.541 126.731 121.223 -0.055 0.000 2.278 90 L HA 0.409 4.749 4.340 0.000 0.000 0.287 90 L C -1.380 175.399 176.870 -0.151 0.000 1.072 90 L CA -0.100 54.734 54.840 -0.010 0.000 0.819 90 L CB 0.009 42.060 42.059 -0.013 0.000 1.176 90 L HN 0.518 nan 8.230 nan 0.000 0.435 91 Y N 4.511 124.890 120.300 0.132 0.000 2.417 91 Y HA 0.533 5.083 4.550 0.000 0.000 0.336 91 Y C 0.680 176.633 175.900 0.089 0.000 0.961 91 Y CA -0.788 57.415 58.100 0.172 0.000 1.215 91 Y CB 1.264 39.877 38.460 0.255 0.000 1.120 91 Y HN 0.718 nan 8.280 nan 0.000 0.499 92 A N 3.935 126.849 122.820 0.156 0.000 2.535 92 A HA 0.320 4.640 4.320 0.000 0.000 0.290 92 A C -0.241 177.241 177.584 -0.170 0.000 1.270 92 A CA -0.202 51.831 52.037 -0.006 0.000 0.937 92 A CB -0.686 18.254 19.000 -0.099 0.000 1.096 92 A HN 0.539 nan 8.150 nan 0.000 0.534 93 V N 5.137 124.935 119.914 -0.194 0.000 2.284 93 V HA 0.108 4.228 4.120 0.000 0.000 0.260 93 V C 0.754 176.716 176.094 -0.221 0.000 1.084 93 V CA -0.306 61.780 62.300 -0.356 0.000 0.894 93 V CB 0.465 32.101 31.823 -0.312 0.000 1.119 93 V HN 0.813 nan 8.190 nan 0.000 0.484 94 K N 4.047 124.294 120.400 -0.255 0.000 2.278 94 K HA 0.251 4.571 4.320 0.000 0.000 0.289 94 K C 0.408 176.942 176.600 -0.110 0.000 1.080 94 K CA -0.053 56.135 56.287 -0.166 0.000 0.934 94 K CB 0.825 33.201 32.500 -0.207 0.000 1.093 94 K HN 0.632 nan 8.250 nan 0.000 0.459 95 V N 3.636 123.543 119.914 -0.012 0.000 2.991 95 V HA 0.381 4.501 4.120 0.000 0.000 0.355 95 V C -0.615 175.597 176.094 0.197 0.000 1.384 95 V CA -0.537 61.821 62.300 0.097 0.000 1.171 95 V CB -0.250 31.645 31.823 0.121 0.000 1.190 95 V HN 0.497 nan 8.190 nan 0.000 0.540 96 L N 0.379 121.681 121.223 0.133 0.000 2.466 96 L HA 0.867 5.207 4.340 0.000 0.000 0.258 96 L C 0.522 177.459 176.870 0.112 0.000 0.973 96 L CA -0.264 54.670 54.840 0.156 0.000 0.826 96 L CB 2.047 44.153 42.059 0.078 0.000 1.372 96 L HN 0.274 nan 8.230 nan 0.000 0.409 97 G N 0.022 108.905 108.800 0.139 0.000 2.532 97 G HA2 0.502 4.463 3.960 0.000 0.000 0.291 97 G HA3 0.502 4.463 3.960 0.000 0.000 0.291 97 G C 0.942 175.864 174.900 0.036 0.000 1.349 97 G CA 0.179 45.323 45.100 0.073 0.000 1.038 97 G HN 0.789 nan 8.290 nan 0.000 0.518 98 A N 0.003 122.835 122.820 0.020 0.000 1.958 98 A HA -0.187 4.134 4.320 0.000 0.000 0.221 98 A C 1.918 179.505 177.584 0.004 0.000 1.178 98 A CA 2.634 54.678 52.037 0.011 0.000 0.642 98 A CB -0.623 18.381 19.000 0.007 0.000 0.816 98 A HN 0.691 nan 8.150 nan 0.000 0.453 99 D N -2.273 118.129 120.400 0.004 0.000 2.363 99 D HA 0.257 4.897 4.640 0.000 0.000 0.220 99 D C 1.158 177.434 176.300 -0.040 0.000 0.994 99 D CA 1.101 55.091 54.000 -0.017 0.000 0.890 99 D CB -0.661 40.132 40.800 -0.012 0.000 0.906 99 D HN 1.023 nan 8.370 nan 0.000 0.530 100 G N -0.542 108.238 108.800 -0.034 0.000 2.131 100 G HA2 -0.176 3.784 3.960 0.000 0.000 0.223 100 G HA3 -0.176 3.784 3.960 0.000 0.000 0.223 100 G C 0.154 175.006 174.900 -0.079 0.000 0.990 100 G CA 0.291 45.340 45.100 -0.085 0.000 0.671 100 G HN 0.934 nan 8.290 nan 0.000 0.521 101 S N -1.608 114.069 115.700 -0.037 0.000 2.638 101 S HA 0.986 5.456 4.470 0.000 0.000 0.274 101 S C -0.064 174.525 174.600 -0.019 0.000 1.157 101 S CA 0.104 58.261 58.200 -0.071 0.000 0.826 101 S CB 2.467 65.590 63.200 -0.129 0.000 1.139 101 S HN 1.902 nan 8.310 nan 0.000 0.474 102 G N -0.075 108.632 108.800 -0.155 0.000 2.645 102 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 102 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 102 G C -2.009 172.485 174.900 -0.676 0.000 1.415 102 G CA -0.966 43.916 45.100 -0.363 0.000 0.785 102 G HN 0.839 nan 8.290 nan 0.000 0.483 103 Q N -0.856 118.257 119.800 -1.144 0.000 2.193 103 Q HA 0.425 4.765 4.340 0.000 0.000 0.246 103 Q C -0.337 175.449 176.000 -0.356 0.000 0.959 103 Q CA -1.032 54.282 55.803 -0.815 0.000 0.904 103 Q CB 1.522 29.692 28.738 -0.946 0.000 1.238 103 Q HN 0.466 nan 8.270 nan 0.000 0.469 104 Y N 0.536 120.712 120.300 -0.207 0.000 2.632 104 Y HA -0.121 4.429 4.550 0.000 0.000 0.301 104 Y C 2.169 178.057 175.900 -0.020 0.000 1.172 104 Y CA 0.719 58.773 58.100 -0.077 0.000 1.328 104 Y CB -0.286 38.145 38.460 -0.048 0.000 1.016 104 Y HN 0.742 nan 8.280 nan 0.000 0.529 105 S N -2.334 113.421 115.700 0.093 0.000 2.388 105 S HA -0.107 4.363 4.470 0.000 0.000 0.223 105 S C 1.679 176.446 174.600 0.280 0.000 1.034 105 S CA 0.413 58.706 58.200 0.155 0.000 0.963 105 S CB -0.733 62.555 63.200 0.148 0.000 0.827 105 S HN 0.377 nan 8.310 nan 0.000 0.481 106 W N 2.283 123.612 121.300 0.049 0.000 2.335 106 W HA 0.151 4.812 4.660 0.000 0.000 0.311 106 W C 2.238 178.782 176.519 0.042 0.000 1.213 106 W CA -0.455 56.907 57.345 0.027 0.000 1.274 106 W CB -1.350 28.113 29.460 0.004 0.000 1.148 106 W HN 0.275 nan 8.180 nan 0.000 0.498 107 I N 0.069 120.812 120.570 0.289 0.000 2.179 107 I HA -0.292 3.878 4.170 0.000 0.000 0.242 107 I C 2.078 178.291 176.117 0.160 0.000 1.088 107 I CA 1.576 63.003 61.300 0.211 0.000 1.357 107 I CB -0.790 37.363 38.000 0.255 0.000 1.051 107 I HN -0.147 nan 8.210 nan 0.000 0.409 108 I N 0.636 121.298 120.570 0.153 0.000 2.756 108 I HA -0.227 3.944 4.170 0.000 0.000 0.262 108 I C 1.806 177.992 176.117 0.115 0.000 1.225 108 I CA 1.225 62.590 61.300 0.110 0.000 1.472 108 I CB -0.569 37.482 38.000 0.086 0.000 1.094 108 I HN 0.282 nan 8.210 nan 0.000 0.454 109 N N 0.388 119.169 118.700 0.135 0.000 2.424 109 N HA -0.011 4.730 4.740 0.000 0.000 0.178 109 N C 2.022 177.611 175.510 0.132 0.000 1.060 109 N CA 0.535 53.664 53.050 0.132 0.000 0.901 109 N CB 0.129 38.693 38.487 0.128 0.000 0.979 109 N HN 0.388 nan 8.380 nan 0.000 0.451 110 G N 1.365 110.232 108.800 0.112 0.000 2.394 110 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 110 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 110 G C 1.470 176.453 174.900 0.137 0.000 1.176 110 G CA 0.382 45.524 45.100 0.070 0.000 0.786 110 G HN 0.104 nan 8.290 nan 0.000 0.533 111 I N 0.685 121.341 120.570 0.144 0.000 2.193 111 I HA -0.045 4.126 4.170 0.000 0.000 0.240 111 I C 2.680 178.890 176.117 0.155 0.000 1.084 111 I CA 0.958 62.344 61.300 0.142 0.000 1.365 111 I CB -0.134 37.925 38.000 0.098 0.000 1.064 111 I HN 0.037 nan 8.210 nan 0.000 0.410 112 E N 0.096 120.380 120.200 0.140 0.000 2.085 112 E HA -0.291 4.059 4.350 0.000 0.000 0.194 112 E C 1.898 178.597 176.600 0.165 0.000 0.994 112 E CA 1.483 57.952 56.400 0.115 0.000 0.801 112 E CB -0.655 29.101 29.700 0.094 0.000 0.743 112 E HN 0.659 nan 8.360 nan 0.000 0.453 113 W N 1.862 123.168 121.300 0.011 0.000 2.363 113 W HA -0.173 4.487 4.660 0.000 0.000 0.296 113 W C 2.384 178.893 176.519 -0.016 0.000 1.212 113 W CA 2.288 59.634 57.345 0.002 0.000 1.260 113 W CB -0.062 29.404 29.460 0.010 0.000 1.131 113 W HN 0.080 nan 8.180 nan 0.000 0.530 114 A N 0.598 123.713 122.820 0.491 0.000 1.832 114 A HA -0.172 4.149 4.320 0.000 0.000 0.214 114 A C 1.997 179.623 177.584 0.069 0.000 1.200 114 A CA 1.890 54.135 52.037 0.346 0.000 0.610 114 A CB -1.158 18.022 19.000 0.300 0.000 0.842 114 A HN 0.329 nan 8.150 nan 0.000 0.444 115 I N -0.060 120.546 120.570 0.060 0.000 2.145 115 I HA -0.365 3.805 4.170 0.000 0.000 0.244 115 I C 2.862 178.949 176.117 -0.050 0.000 1.075 115 I CA 1.472 62.777 61.300 0.008 0.000 1.332 115 I CB -0.348 37.666 38.000 0.022 0.000 1.033 115 I HN 0.400 nan 8.210 nan 0.000 0.410 116 A N -0.134 122.641 122.820 -0.075 0.000 2.066 116 A HA -0.118 4.202 4.320 0.000 0.000 0.218 116 A C 1.886 179.325 177.584 -0.241 0.000 1.157 116 A CA 1.177 53.134 52.037 -0.134 0.000 0.670 116 A CB -0.497 18.428 19.000 -0.125 0.000 0.804 116 A HN 0.477 nan 8.150 nan 0.000 0.453 117 N N 0.049 118.536 118.700 -0.354 0.000 2.280 117 N HA -0.007 4.733 4.740 0.000 0.000 0.192 117 N C -0.769 174.541 175.510 -0.334 0.000 1.109 117 N CA 0.506 53.253 53.050 -0.506 0.000 0.855 117 N CB -0.070 37.789 38.487 -1.046 0.000 0.974 117 N HN 0.634 nan 8.380 nan 0.000 0.482 118 N N 0.389 118.964 118.700 -0.209 0.000 2.862 118 N HA -0.107 4.633 4.740 0.000 0.000 0.246 118 N C -0.780 174.661 175.510 -0.114 0.000 1.111 118 N CA 0.078 53.050 53.050 -0.131 0.000 0.688 118 N CB -0.987 37.431 38.487 -0.115 0.000 1.018 118 N HN 0.131 nan 8.380 nan 0.000 0.556 119 M N 0.957 120.500 119.600 -0.095 0.000 2.217 119 M HA 0.113 4.593 4.480 0.000 0.000 0.354 119 M C 1.223 177.531 176.300 0.014 0.000 1.225 119 M CA 0.418 55.693 55.300 -0.042 0.000 1.137 119 M CB 0.427 33.039 32.600 0.020 0.000 1.576 119 M HN 0.111 nan 8.290 nan 0.000 0.461 120 D N 1.511 121.936 120.400 0.042 0.000 2.240 120 D HA 0.069 4.709 4.640 0.000 0.000 0.206 120 D C 0.309 176.651 176.300 0.070 0.000 0.963 120 D CA 1.011 55.045 54.000 0.057 0.000 0.863 120 D CB 0.565 41.407 40.800 0.070 0.000 0.973 120 D HN 0.312 nan 8.370 nan 0.000 0.501 121 V N 1.454 121.418 119.914 0.083 0.000 2.680 121 V HA 0.447 4.568 4.120 0.000 0.000 0.309 121 V C -0.145 176.006 176.094 0.095 0.000 1.052 121 V CA -0.787 61.566 62.300 0.089 0.000 0.908 121 V CB 2.863 34.743 31.823 0.096 0.000 1.001 121 V HN -0.070 nan 8.190 nan 0.000 0.431 122 I N 3.424 124.047 120.570 0.088 0.000 2.533 122 I HA 0.433 4.604 4.170 0.000 0.000 0.290 122 I C -0.634 175.535 176.117 0.086 0.000 1.056 122 I CA -0.407 60.949 61.300 0.093 0.000 1.057 122 I CB 2.077 40.132 38.000 0.090 0.000 1.240 122 I HN 0.674 nan 8.210 nan 0.000 0.423 123 N N 7.623 126.376 118.700 0.088 0.000 2.407 123 N HA 0.500 5.241 4.740 0.000 0.000 0.277 123 N C -1.503 174.059 175.510 0.086 0.000 0.995 123 N CA -0.494 52.605 53.050 0.081 0.000 0.903 123 N CB 1.730 40.261 38.487 0.073 0.000 1.218 123 N HN 0.603 nan 8.380 nan 0.000 0.487 124 M N 2.518 122.170 119.600 0.086 0.000 1.998 124 M HA 0.136 4.616 4.480 0.000 0.000 0.289 124 M C -0.126 176.234 176.300 0.101 0.000 0.886 124 M CA -0.283 55.074 55.300 0.095 0.000 0.853 124 M CB 1.069 33.719 32.600 0.085 0.000 1.462 124 M HN 0.319 nan 8.290 nan 0.000 0.375 125 S N 3.838 119.618 115.700 0.133 0.000 3.811 125 S HA 0.357 4.828 4.470 0.000 0.000 0.205 125 S C -0.476 174.225 174.600 0.168 0.000 1.445 125 S CA -0.222 58.082 58.200 0.173 0.000 1.097 125 S CB -0.950 62.402 63.200 0.253 0.000 1.350 125 S HN 0.542 nan 8.310 nan 0.000 0.471 126 L N -2.442 118.841 121.223 0.101 0.000 2.630 126 L HA 1.087 5.427 4.340 0.000 0.000 0.258 126 L C -0.323 176.587 176.870 0.067 0.000 1.072 126 L CA -0.878 53.998 54.840 0.060 0.000 0.885 126 L CB 1.056 43.156 42.059 0.068 0.000 1.502 126 L HN 0.075 nan 8.230 nan 0.000 0.406 127 G N -1.972 106.869 108.800 0.069 0.000 2.338 127 G HA2 0.638 4.598 3.960 0.000 0.000 0.295 127 G HA3 0.638 4.598 3.960 0.000 0.000 0.295 127 G C -1.428 173.542 174.900 0.116 0.000 1.461 127 G CA -0.041 45.127 45.100 0.113 0.000 0.817 127 G HN 1.198 nan 8.290 nan 0.000 0.556 128 G N -1.123 107.801 108.800 0.206 0.000 2.708 128 G HA2 0.792 4.752 3.960 0.000 0.000 0.289 128 G HA3 0.792 4.752 3.960 0.000 0.000 0.289 128 G C -1.980 173.048 174.900 0.215 0.000 1.416 128 G CA -0.670 44.530 45.100 0.166 0.000 0.829 128 G HN 0.503 nan 8.290 nan 0.000 0.480 129 P HA 0.120 nan 4.420 nan 0.000 0.241 129 P C 0.829 178.355 177.300 0.377 0.000 1.191 129 P CA 0.713 63.925 63.100 0.187 0.000 0.771 129 P CB 0.958 32.708 31.700 0.083 0.000 0.929 130 S N -2.049 113.855 115.700 0.340 0.000 3.448 130 S HA 0.492 4.962 4.470 0.000 0.000 0.254 130 S C 0.870 175.119 174.600 -0.585 0.000 1.102 130 S CA 0.552 58.775 58.200 0.037 0.000 0.797 130 S CB 0.446 63.659 63.200 0.020 0.000 0.891 130 S HN 0.467 nan 8.310 nan 0.000 0.474 131 G N 1.170 109.913 108.800 -0.095 0.000 2.512 131 G HA2 0.041 4.001 3.960 0.000 0.000 0.210 131 G HA3 0.041 4.001 3.960 0.000 0.000 0.210 131 G C -0.801 174.046 174.900 -0.088 0.000 1.295 131 G CA -0.327 44.630 45.100 -0.238 0.000 0.934 131 G HN 1.004 nan 8.290 nan 0.000 0.554 132 S N -1.737 113.885 115.700 -0.131 0.000 2.565 132 S HA 0.722 5.192 4.470 0.000 0.000 0.274 132 S C 0.777 175.335 174.600 -0.071 0.000 1.144 132 S CA 0.400 58.566 58.200 -0.057 0.000 0.849 132 S CB 1.382 64.582 63.200 -0.001 0.000 1.103 132 S HN 2.176 nan 8.310 nan 0.000 0.455 133 A N 1.126 123.908 122.820 -0.064 0.000 2.014 133 A HA 0.306 4.626 4.320 0.000 0.000 0.218 133 A C 2.040 179.575 177.584 -0.082 0.000 1.163 133 A CA 1.603 53.590 52.037 -0.084 0.000 0.652 133 A CB -0.839 18.123 19.000 -0.063 0.000 0.808 133 A HN 1.078 nan 8.150 nan 0.000 0.449 134 A N -0.470 122.320 122.820 -0.049 0.000 1.929 134 A HA 0.070 4.391 4.320 0.000 0.000 0.216 134 A C 2.068 179.624 177.584 -0.047 0.000 1.176 134 A CA 1.535 53.552 52.037 -0.032 0.000 0.628 134 A CB -0.463 18.536 19.000 -0.001 0.000 0.816 134 A HN 0.607 nan 8.150 nan 0.000 0.444 135 L N 0.005 121.190 121.223 -0.063 0.000 2.044 135 L HA -0.021 4.319 4.340 0.000 0.000 0.205 135 L C 2.186 178.995 176.870 -0.101 0.000 1.075 135 L CA 2.458 57.244 54.840 -0.090 0.000 0.747 135 L CB -0.500 41.429 42.059 -0.217 0.000 0.903 135 L HN 0.381 nan 8.230 nan 0.000 0.435 136 K N -0.759 119.508 120.400 -0.221 0.000 2.442 136 K HA -0.095 4.225 4.320 0.000 0.000 0.198 136 K C 1.669 178.044 176.600 -0.376 0.000 1.044 136 K CA 0.939 56.831 56.287 -0.657 0.000 0.948 136 K CB 0.005 32.039 32.500 -0.778 0.000 0.762 136 K HN 0.501 nan 8.250 nan 0.000 0.472 137 A N 0.588 123.288 122.820 -0.199 0.000 1.911 137 A HA 0.129 4.449 4.320 0.000 0.000 0.212 137 A C 2.234 179.771 177.584 -0.078 0.000 1.189 137 A CA 0.974 52.937 52.037 -0.124 0.000 0.639 137 A CB -0.430 18.521 19.000 -0.082 0.000 0.839 137 A HN 0.351 nan 8.150 nan 0.000 0.449 138 A N 0.014 122.802 122.820 -0.054 0.000 1.940 138 A HA -0.034 4.286 4.320 0.000 0.000 0.219 138 A C 2.320 179.900 177.584 -0.005 0.000 1.176 138 A CA 2.173 54.204 52.037 -0.011 0.000 0.631 138 A CB -1.012 17.996 19.000 0.012 0.000 0.814 138 A HN 1.208 nan 8.150 nan 0.000 0.446 139 V N -1.456 118.445 119.914 -0.021 0.000 2.649 139 V HA -0.063 4.058 4.120 0.000 0.000 0.248 139 V C 1.454 177.535 176.094 -0.023 0.000 1.054 139 V CA 2.128 64.431 62.300 0.005 0.000 1.073 139 V CB -0.581 31.284 31.823 0.069 0.000 0.699 139 V HN 0.409 nan 8.190 nan 0.000 0.463 140 D N 0.474 120.829 120.400 -0.075 0.000 2.269 140 D HA -0.091 4.549 4.640 0.000 0.000 0.208 140 D C 1.942 178.222 176.300 -0.034 0.000 0.963 140 D CA 1.322 55.286 54.000 -0.061 0.000 0.864 140 D CB -0.107 40.635 40.800 -0.096 0.000 0.936 140 D HN 0.568 nan 8.370 nan 0.000 0.505 141 K N 0.969 121.351 120.400 -0.030 0.000 1.985 141 K HA -0.069 4.252 4.320 0.000 0.000 0.210 141 K C 2.016 178.614 176.600 -0.003 0.000 1.047 141 K CA 1.236 57.514 56.287 -0.016 0.000 0.932 141 K CB -0.074 32.419 32.500 -0.011 0.000 0.716 141 K HN 0.006 nan 8.250 nan 0.000 0.439 142 A N 0.567 123.392 122.820 0.008 0.000 2.076 142 A HA -0.094 4.226 4.320 0.000 0.000 0.220 142 A C 2.090 179.685 177.584 0.019 0.000 1.160 142 A CA 1.415 53.464 52.037 0.020 0.000 0.653 142 A CB -0.331 18.692 19.000 0.038 0.000 0.801 142 A HN 0.212 nan 8.150 nan 0.000 0.455 143 V N -0.818 119.104 119.914 0.012 0.000 2.379 143 V HA -0.081 4.039 4.120 0.000 0.000 0.243 143 V C 2.997 179.092 176.094 0.003 0.000 1.035 143 V CA 1.472 63.778 62.300 0.011 0.000 1.035 143 V CB -1.005 30.823 31.823 0.008 0.000 0.673 143 V HN 0.564 nan 8.190 nan 0.000 0.457 144 A N 0.350 123.167 122.820 -0.004 0.000 1.940 144 A HA -0.209 4.112 4.320 0.000 0.000 0.219 144 A C 2.282 179.864 177.584 -0.004 0.000 1.176 144 A CA 2.281 54.313 52.037 -0.008 0.000 0.631 144 A CB -0.687 18.305 19.000 -0.013 0.000 0.814 144 A HN 0.554 nan 8.150 nan 0.000 0.446 145 S N -1.386 114.313 115.700 -0.001 0.000 2.603 145 S HA 0.320 4.790 4.470 0.000 0.000 0.229 145 S C 1.429 176.032 174.600 0.005 0.000 0.972 145 S CA 0.955 59.155 58.200 -0.001 0.000 0.935 145 S CB -0.166 63.033 63.200 -0.001 0.000 0.769 145 S HN 1.723 nan 8.310 nan 0.000 0.536 146 G N 0.485 109.290 108.800 0.008 0.000 2.176 146 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 146 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 146 G C 0.058 174.973 174.900 0.024 0.000 0.986 146 G CA -0.115 44.993 45.100 0.015 0.000 0.643 146 G HN 0.425 nan 8.290 nan 0.000 0.522 147 V N 1.394 121.324 119.914 0.027 0.000 2.546 147 V HA 0.514 4.635 4.120 0.000 0.000 0.284 147 V C 0.954 177.072 176.094 0.041 0.000 1.050 147 V CA -0.621 61.702 62.300 0.039 0.000 0.981 147 V CB 1.816 33.664 31.823 0.041 0.000 0.990 147 V HN 0.283 nan 8.190 nan 0.000 0.474 148 V N 5.724 125.668 119.914 0.050 0.000 2.385 148 V HA 0.307 4.427 4.120 0.000 0.000 0.269 148 V C 0.013 176.143 176.094 0.060 0.000 1.043 148 V CA -0.318 62.013 62.300 0.052 0.000 0.906 148 V CB 1.227 33.087 31.823 0.060 0.000 0.995 148 V HN 0.599 nan 8.190 nan 0.000 0.467 149 V N 6.119 126.067 119.914 0.057 0.000 2.409 149 V HA 0.559 4.679 4.120 0.000 0.000 0.291 149 V C -0.202 175.929 176.094 0.062 0.000 1.020 149 V CA -0.471 61.868 62.300 0.064 0.000 0.848 149 V CB 1.892 33.756 31.823 0.067 0.000 0.990 149 V HN 0.636 nan 8.190 nan 0.000 0.430 150 V N 3.222 123.175 119.914 0.065 0.000 2.656 150 V HA 0.984 5.104 4.120 0.000 0.000 0.307 150 V C 0.032 176.162 176.094 0.061 0.000 1.051 150 V CA -0.508 61.828 62.300 0.060 0.000 0.893 150 V CB 1.719 33.581 31.823 0.065 0.000 0.999 150 V HN 1.054 nan 8.190 nan 0.000 0.426 151 A N 2.553 125.402 122.820 0.050 0.000 2.572 151 A HA 0.958 5.278 4.320 0.000 0.000 0.295 151 A C -0.179 177.426 177.584 0.035 0.000 1.072 151 A CA -0.219 51.846 52.037 0.047 0.000 0.691 151 A CB 1.573 20.593 19.000 0.033 0.000 1.291 151 A HN 1.664 nan 8.150 nan 0.000 0.404 152 A N 0.183 123.031 122.820 0.047 0.000 2.448 152 A HA 0.527 4.847 4.320 0.000 0.000 0.239 152 A C 1.328 178.912 177.584 -0.001 0.000 1.080 152 A CA 0.527 52.590 52.037 0.044 0.000 0.779 152 A CB -0.066 18.976 19.000 0.070 0.000 1.026 152 A HN 2.203 nan 8.150 nan 0.000 0.499 153 A N 0.822 123.634 122.820 -0.012 0.000 1.984 153 A HA 0.521 4.841 4.320 0.000 0.000 0.214 153 A C 1.324 178.868 177.584 -0.066 0.000 1.173 153 A CA 1.409 53.408 52.037 -0.063 0.000 0.673 153 A CB -0.612 18.345 19.000 -0.072 0.000 0.830 153 A HN 2.775 nan 8.150 nan 0.000 0.453 154 G N -1.364 107.427 108.800 -0.016 0.000 2.375 154 G HA2 0.127 4.087 3.960 0.000 0.000 0.663 154 G HA3 0.127 4.087 3.960 0.000 0.000 0.663 154 G C -1.165 173.762 174.900 0.046 0.000 1.391 154 G CA -0.393 44.702 45.100 -0.009 0.000 0.949 154 G HN 0.120 nan 8.290 nan 0.000 0.646 155 N N 0.036 118.774 118.700 0.063 0.000 2.538 155 N HA 0.308 5.049 4.740 0.000 0.000 0.291 155 N C 0.442 176.010 175.510 0.097 0.000 1.323 155 N CA -0.171 52.967 53.050 0.147 0.000 0.934 155 N CB 1.341 39.873 38.487 0.075 0.000 1.255 155 N HN 0.496 nan 8.380 nan 0.000 0.509 156 E N 0.010 120.237 120.200 0.046 0.000 2.437 156 E HA 0.284 4.634 4.350 0.000 0.000 0.195 156 E C 1.284 177.894 176.600 0.017 0.000 1.029 156 E CA -0.435 55.977 56.400 0.019 0.000 0.948 156 E CB -0.172 29.519 29.700 -0.015 0.000 1.082 156 E HN 0.438 nan 8.360 nan 0.000 0.456 157 G N 0.743 109.563 108.800 0.034 0.000 2.661 157 G HA2 -0.382 3.578 3.960 0.000 0.000 0.327 157 G HA3 -0.382 3.578 3.960 0.000 0.000 0.327 157 G C 0.477 175.381 174.900 0.007 0.000 1.320 157 G CA 1.037 46.149 45.100 0.020 0.000 0.997 157 G HN 0.493 nan 8.290 nan 0.000 0.543 158 T N -4.011 110.567 114.554 0.041 0.000 2.926 158 T HA 0.709 5.059 4.350 0.000 0.000 0.289 158 T C -0.226 174.514 174.700 0.067 0.000 1.054 158 T CA 0.369 62.514 62.100 0.074 0.000 1.015 158 T CB 2.242 71.206 68.868 0.159 0.000 1.167 158 T HN 1.568 nan 8.240 nan 0.000 0.526 159 S N 0.339 116.092 115.700 0.089 0.000 2.769 159 S HA 0.547 5.017 4.470 0.000 0.000 0.150 159 S C 0.497 175.153 174.600 0.094 0.000 1.034 159 S CA 0.168 58.410 58.200 0.071 0.000 1.096 159 S CB -0.646 62.580 63.200 0.044 0.000 1.567 159 S HN 1.806 nan 8.310 nan 0.000 0.435 160 G N 2.526 111.387 108.800 0.101 0.000 2.578 160 G HA2 -0.245 3.715 3.960 0.000 0.000 0.275 160 G HA3 -0.245 3.715 3.960 0.000 0.000 0.275 160 G C 0.605 175.578 174.900 0.121 0.000 1.271 160 G CA 0.206 45.358 45.100 0.087 0.000 0.941 160 G HN 0.997 nan 8.290 nan 0.000 0.564 161 S N 0.855 116.585 115.700 0.050 0.000 2.710 161 S HA 0.384 4.854 4.470 0.000 0.000 0.224 161 S C 1.008 175.702 174.600 0.157 0.000 0.948 161 S CA 0.719 58.908 58.200 -0.017 0.000 0.949 161 S CB -0.288 62.801 63.200 -0.186 0.000 0.778 161 S HN 1.036 nan 8.310 nan 0.000 0.498 162 S N 1.386 117.195 115.700 0.183 0.000 2.610 162 S HA 0.436 4.906 4.470 0.000 0.000 0.273 162 S C 0.197 174.891 174.600 0.156 0.000 1.274 162 S CA -0.777 57.511 58.200 0.147 0.000 1.023 162 S CB 1.441 64.685 63.200 0.072 0.000 0.962 162 S HN 0.259 nan 8.310 nan 0.000 0.523 163 S N 0.695 116.431 115.700 0.060 0.000 2.580 163 S HA 0.348 4.818 4.470 0.000 0.000 0.274 163 S C 0.887 175.412 174.600 -0.124 0.000 1.329 163 S CA -0.012 58.122 58.200 -0.110 0.000 1.036 163 S CB 0.306 63.430 63.200 -0.126 0.000 0.919 163 S HN 0.953 nan 8.310 nan 0.000 0.515 164 T N 0.621 115.055 114.554 -0.200 0.000 3.145 164 T HA 0.269 4.619 4.350 0.000 0.000 0.281 164 T C -0.149 174.442 174.700 -0.183 0.000 1.003 164 T CA -0.320 61.690 62.100 -0.150 0.000 0.901 164 T CB -0.280 68.519 68.868 -0.114 0.000 1.112 164 T HN 0.342 nan 8.240 nan 0.000 0.535 165 V N 2.757 122.529 119.914 -0.237 0.000 2.415 165 V HA 0.573 4.693 4.120 0.000 0.000 0.267 165 V C 1.442 177.304 176.094 -0.386 0.000 1.042 165 V CA -0.417 61.722 62.300 -0.269 0.000 1.000 165 V CB 0.076 31.743 31.823 -0.260 0.000 1.015 165 V HN 0.616 nan 8.190 nan 0.000 0.478 166 G N 4.023 112.616 108.800 -0.345 0.000 2.611 166 G HA2 0.342 4.302 3.960 0.000 0.000 0.273 166 G HA3 0.342 4.302 3.960 0.000 0.000 0.273 166 G C -0.960 173.566 174.900 -0.623 0.000 1.305 166 G CA -0.307 44.546 45.100 -0.411 0.000 1.010 166 G HN 0.565 nan 8.290 nan 0.000 0.509 167 Y N -0.724 119.473 120.300 -0.170 0.000 2.387 167 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 167 Y C -1.304 174.487 175.900 -0.182 0.000 1.067 167 Y CA -2.285 55.626 58.100 -0.315 0.000 1.114 167 Y CB 2.340 40.572 38.460 -0.380 0.000 1.208 167 Y HN 0.298 nan 8.280 nan 0.000 0.458 168 P HA 0.023 nan 4.420 nan 0.000 0.249 168 P C 1.232 178.332 177.300 -0.332 0.000 1.229 168 P CA 0.723 63.661 63.100 -0.269 0.000 0.788 168 P CB 0.104 31.796 31.700 -0.013 0.000 1.072 169 G N 1.464 110.119 108.800 -0.241 0.000 2.469 169 G HA2 -0.292 3.669 3.960 0.000 0.000 0.220 169 G HA3 -0.292 3.669 3.960 0.000 0.000 0.220 169 G C 1.659 176.409 174.900 -0.250 0.000 1.136 169 G CA 0.657 45.643 45.100 -0.191 0.000 0.759 169 G HN 0.286 nan 8.290 nan 0.000 0.562 170 K N -0.814 119.308 120.400 -0.463 0.000 2.280 170 K HA -0.026 4.294 4.320 0.000 0.000 0.202 170 K C -0.036 176.488 176.600 -0.128 0.000 1.047 170 K CA 0.010 56.058 56.287 -0.399 0.000 0.942 170 K CB -0.131 31.942 32.500 -0.711 0.000 0.739 170 K HN 0.319 nan 8.250 nan 0.000 0.457 171 Y N 0.975 121.279 120.300 0.006 0.000 2.442 171 Y HA 0.064 4.614 4.550 0.000 0.000 0.330 171 Y C -1.567 174.336 175.900 0.006 0.000 1.129 171 Y CA -2.886 55.233 58.100 0.032 0.000 1.365 171 Y CB 0.168 38.656 38.460 0.045 0.000 1.233 171 Y HN 0.024 nan 8.280 nan 0.000 0.529 172 P HA -0.260 nan 4.420 nan 0.000 0.217 172 P C 1.570 178.912 177.300 0.071 0.000 1.162 172 P CA 2.765 65.917 63.100 0.086 0.000 0.901 172 P CB 0.087 31.823 31.700 0.060 0.000 0.793 173 S N -1.870 113.875 115.700 0.074 0.000 2.500 173 S HA -0.042 4.428 4.470 0.000 0.000 0.239 173 S C 0.798 175.440 174.600 0.070 0.000 0.989 173 S CA 0.491 58.721 58.200 0.050 0.000 0.951 173 S CB -1.181 62.032 63.200 0.022 0.000 0.759 173 S HN -0.094 nan 8.310 nan 0.000 0.523 174 V N 2.045 122.022 119.914 0.105 0.000 2.472 174 V HA 0.417 4.538 4.120 0.000 0.000 0.290 174 V C 0.078 176.202 176.094 0.049 0.000 1.037 174 V CA -0.928 61.424 62.300 0.087 0.000 0.908 174 V CB 1.509 33.401 31.823 0.116 0.000 0.985 174 V HN 0.374 nan 8.190 nan 0.000 0.454 175 I N 4.298 124.891 120.570 0.039 0.000 2.278 175 I HA 0.368 4.538 4.170 0.000 0.000 0.296 175 I C 0.880 177.007 176.117 0.018 0.000 1.121 175 I CA -0.048 61.268 61.300 0.027 0.000 1.267 175 I CB 0.751 38.770 38.000 0.033 0.000 1.447 175 I HN 0.728 nan 8.210 nan 0.000 0.509 176 A N 6.845 129.663 122.820 -0.003 0.000 2.440 176 A HA 0.560 4.880 4.320 0.000 0.000 0.251 176 A C -0.148 177.429 177.584 -0.011 0.000 1.089 176 A CA -0.123 51.900 52.037 -0.025 0.000 0.779 176 A CB 0.434 19.397 19.000 -0.062 0.000 1.022 176 A HN 0.498 nan 8.150 nan 0.000 0.492 177 V N 2.059 121.971 119.914 -0.003 0.000 2.623 177 V HA 0.652 4.772 4.120 0.000 0.000 0.304 177 V C 0.601 176.699 176.094 0.007 0.000 1.054 177 V CA -0.123 62.185 62.300 0.013 0.000 0.882 177 V CB 1.598 33.448 31.823 0.046 0.000 1.002 177 V HN 1.243 nan 8.190 nan 0.000 0.424 178 G N 2.327 111.118 108.800 -0.016 0.000 2.434 178 G HA2 0.761 4.721 3.960 0.000 0.000 0.330 178 G HA3 0.761 4.721 3.960 0.000 0.000 0.330 178 G C -0.372 174.511 174.900 -0.027 0.000 1.155 178 G CA -0.280 44.795 45.100 -0.042 0.000 0.917 178 G HN 1.124 nan 8.290 nan 0.000 0.493 179 A N -0.276 122.523 122.820 -0.035 0.000 2.303 179 A HA 0.771 5.092 4.320 0.000 0.000 0.317 179 A C 0.210 177.737 177.584 -0.095 0.000 1.149 179 A CA -0.347 51.684 52.037 -0.010 0.000 0.822 179 A CB 1.102 20.154 19.000 0.088 0.000 1.131 179 A HN 1.823 nan 8.150 nan 0.000 0.493 180 V N -0.207 119.691 119.914 -0.027 0.000 3.046 180 V HA 0.754 4.874 4.120 0.000 0.000 0.316 180 V C -0.359 175.770 176.094 0.059 0.000 1.104 180 V CA -0.738 61.556 62.300 -0.010 0.000 1.006 180 V CB 1.692 33.544 31.823 0.048 0.000 1.058 180 V HN 0.960 nan 8.190 nan 0.000 0.440 181 D N 1.471 121.905 120.400 0.056 0.000 2.475 181 D HA 0.261 4.901 4.640 0.000 0.000 0.286 181 D C 1.218 177.574 176.300 0.093 0.000 1.205 181 D CA 0.227 54.286 54.000 0.099 0.000 1.092 181 D CB 0.101 40.925 40.800 0.040 0.000 1.147 181 D HN 0.759 nan 8.370 nan 0.000 0.575 182 S N -1.964 113.686 115.700 -0.084 0.000 2.593 182 S HA 0.074 4.544 4.470 0.000 0.000 0.217 182 S C 0.778 175.316 174.600 -0.104 0.000 0.966 182 S CA -0.277 57.786 58.200 -0.228 0.000 0.914 182 S CB -0.412 62.376 63.200 -0.687 0.000 0.776 182 S HN 0.310 nan 8.310 nan 0.000 0.523 183 S N 1.917 117.587 115.700 -0.049 0.000 2.601 183 S HA 0.331 4.801 4.470 0.000 0.000 0.244 183 S C 0.262 174.870 174.600 0.013 0.000 1.001 183 S CA -0.574 57.611 58.200 -0.025 0.000 0.984 183 S CB -0.547 62.637 63.200 -0.026 0.000 0.842 183 S HN 0.706 nan 8.310 nan 0.000 0.474 184 N N 1.311 120.033 118.700 0.036 0.000 2.765 184 N HA -0.166 4.575 4.740 0.000 0.000 0.248 184 N C -0.585 175.009 175.510 0.140 0.000 1.063 184 N CA 0.619 53.715 53.050 0.077 0.000 0.862 184 N CB -0.522 37.995 38.487 0.051 0.000 1.145 184 N HN 0.431 nan 8.380 nan 0.000 0.581 185 Q N 1.161 121.028 119.800 0.112 0.000 2.293 185 Q HA 0.161 4.501 4.340 0.000 0.000 0.251 185 Q C 0.467 176.495 176.000 0.045 0.000 0.930 185 Q CA -0.220 55.670 55.803 0.145 0.000 0.893 185 Q CB 1.197 29.968 28.738 0.054 0.000 1.215 185 Q HN 0.293 nan 8.270 nan 0.000 0.425 186 R N 0.981 121.444 120.500 -0.063 0.000 2.522 186 R HA 0.265 4.605 4.340 0.000 0.000 0.284 186 R C -0.559 175.580 176.300 -0.268 0.000 1.032 186 R CA 0.001 55.904 56.100 -0.329 0.000 1.049 186 R CB 0.418 30.305 30.300 -0.689 0.000 0.956 186 R HN 0.686 nan 8.270 nan 0.000 0.422 187 A N 3.281 125.874 122.820 -0.378 0.000 2.440 187 A HA 0.088 4.408 4.320 0.000 0.000 0.251 187 A C 1.203 178.423 177.584 -0.607 0.000 1.089 187 A CA 0.177 51.860 52.037 -0.589 0.000 0.779 187 A CB 0.445 18.833 19.000 -1.019 0.000 1.022 187 A HN 0.980 nan 8.150 nan 0.000 0.492 188 S N 1.547 117.015 115.700 -0.386 0.000 2.547 188 S HA -0.123 4.347 4.470 0.000 0.000 0.235 188 S C 0.989 175.514 174.600 -0.125 0.000 0.980 188 S CA 1.386 59.471 58.200 -0.191 0.000 0.941 188 S CB -0.666 62.498 63.200 -0.058 0.000 0.763 188 S HN 1.103 nan 8.310 nan 0.000 0.532 189 F N 0.958 120.903 119.950 -0.009 0.000 2.714 189 F HA 0.506 5.033 4.527 0.000 0.000 0.294 189 F C 0.820 176.603 175.800 -0.027 0.000 1.120 189 F CA -0.963 57.029 58.000 -0.013 0.000 1.398 189 F CB -0.960 38.036 39.000 -0.007 0.000 1.120 189 F HN 0.095 nan 8.300 nan 0.000 0.589 190 S N 1.396 116.920 115.700 -0.294 0.000 2.558 190 S HA 0.216 4.687 4.470 0.000 0.000 0.288 190 S C 0.428 174.973 174.600 -0.091 0.000 1.318 190 S CA -0.370 57.743 58.200 -0.144 0.000 1.056 190 S CB 0.084 63.117 63.200 -0.279 0.000 0.853 190 S HN 0.404 nan 8.310 nan 0.000 0.505 191 S N 2.421 118.076 115.700 -0.075 0.000 2.603 191 S HA 0.554 5.024 4.470 0.000 0.000 0.268 191 S C -0.072 174.399 174.600 -0.215 0.000 1.317 191 S CA -0.629 57.497 58.200 -0.123 0.000 1.012 191 S CB 1.172 64.304 63.200 -0.114 0.000 0.926 191 S HN 0.871 nan 8.310 nan 0.000 0.539 192 V N -1.679 118.038 119.914 -0.329 0.000 3.078 192 V HA 1.091 5.211 4.120 0.000 0.000 0.311 192 V C 0.012 175.607 176.094 -0.833 0.000 1.138 192 V CA -0.181 61.783 62.300 -0.560 0.000 1.007 192 V CB 1.282 32.725 31.823 -0.634 0.000 1.045 192 V HN 1.296 nan 8.190 nan 0.000 0.432 193 G N 1.909 110.123 108.800 -0.977 0.000 2.356 193 G HA2 0.392 4.352 3.960 0.000 0.000 0.300 193 G HA3 0.392 4.352 3.960 0.000 0.000 0.300 193 G C -3.037 171.646 174.900 -0.361 0.000 1.331 193 G CA 0.113 44.711 45.100 -0.837 0.000 0.905 193 G HN 0.560 nan 8.290 nan 0.000 0.587 194 P HA 0.057 nan 4.420 nan 0.000 0.220 194 P C 1.170 178.435 177.300 -0.058 0.000 1.148 194 P CA 1.248 64.332 63.100 -0.027 0.000 0.803 194 P CB 0.224 31.945 31.700 0.036 0.000 0.782 195 E N -0.908 119.230 120.200 -0.103 0.000 2.482 195 E HA 0.024 4.374 4.350 0.000 0.000 0.196 195 E C 0.572 177.113 176.600 -0.098 0.000 1.047 195 E CA -0.026 56.319 56.400 -0.092 0.000 0.869 195 E CB -0.729 28.892 29.700 -0.131 0.000 0.836 195 E HN 0.180 nan 8.360 nan 0.000 0.520 196 L N 0.954 122.100 121.223 -0.128 0.000 2.410 196 L HA 0.094 4.434 4.340 0.000 0.000 0.273 196 L C 0.451 177.289 176.870 -0.053 0.000 1.144 196 L CA 0.481 55.255 54.840 -0.111 0.000 0.863 196 L CB 0.774 42.735 42.059 -0.162 0.000 1.140 196 L HN -0.169 nan 8.230 nan 0.000 0.463 197 D N 3.057 123.439 120.400 -0.030 0.000 2.566 197 D HA 0.146 4.786 4.640 0.000 0.000 0.253 197 D C 0.108 176.419 176.300 0.018 0.000 0.992 197 D CA 1.508 55.507 54.000 -0.002 0.000 0.940 197 D CB 0.597 41.398 40.800 0.002 0.000 1.095 197 D HN 0.421 nan 8.370 nan 0.000 0.480 198 V N -2.637 117.289 119.914 0.020 0.000 3.182 198 V HA 0.648 4.769 4.120 0.000 0.000 0.308 198 V C -1.026 175.087 176.094 0.031 0.000 1.240 198 V CA -0.958 61.364 62.300 0.036 0.000 1.063 198 V CB 2.777 34.624 31.823 0.039 0.000 1.076 198 V HN -0.151 nan 8.190 nan 0.000 0.446 199 M N 1.173 120.799 119.600 0.044 0.000 2.658 199 M HA 0.965 5.445 4.480 0.000 0.000 0.295 199 M C -0.325 175.992 176.300 0.028 0.000 1.248 199 M CA -0.320 54.998 55.300 0.030 0.000 0.843 199 M CB 2.020 34.645 32.600 0.043 0.000 1.749 199 M HN 1.358 nan 8.290 nan 0.000 0.464 200 A N 1.317 124.144 122.820 0.010 0.000 2.599 200 A HA 0.905 5.225 4.320 0.000 0.000 0.290 200 A C -2.958 174.582 177.584 -0.073 0.000 1.101 200 A CA -1.286 50.724 52.037 -0.045 0.000 0.674 200 A CB 1.317 20.290 19.000 -0.044 0.000 1.277 200 A HN 0.475 nan 8.150 nan 0.000 0.419 201 P HA 0.351 nan 4.420 nan 0.000 0.271 201 P C 0.542 177.833 177.300 -0.015 0.000 1.220 201 P CA 0.691 63.708 63.100 -0.138 0.000 0.768 201 P CB 0.859 32.330 31.700 -0.382 0.000 0.848 202 G N 1.710 110.597 108.800 0.145 0.000 4.213 202 G HA2 0.265 4.226 3.960 0.000 0.000 0.274 202 G HA3 0.265 4.226 3.960 0.000 0.000 0.274 202 G C -0.693 174.419 174.900 0.355 0.000 1.033 202 G CA 0.025 45.278 45.100 0.254 0.000 0.822 202 G HN 0.386 nan 8.290 nan 0.000 0.432 203 V N 0.804 120.920 119.914 0.336 0.000 2.409 203 V HA 0.606 4.726 4.120 0.000 0.000 0.291 203 V C 0.896 177.200 176.094 0.350 0.000 1.020 203 V CA -0.134 62.380 62.300 0.355 0.000 0.848 203 V CB 1.175 33.178 31.823 0.301 0.000 0.990 203 V HN 0.426 nan 8.190 nan 0.000 0.430 204 S N 4.556 120.428 115.700 0.286 0.000 3.706 204 S HA -0.135 4.335 4.470 0.000 0.000 0.363 204 S C 0.045 174.808 174.600 0.272 0.000 0.999 204 S CA -0.067 58.291 58.200 0.264 0.000 1.143 204 S CB -0.917 62.430 63.200 0.246 0.000 0.902 204 S HN 0.511 nan 8.310 nan 0.000 0.476 205 I N 3.272 123.981 120.570 0.232 0.000 2.329 205 I HA 0.182 4.353 4.170 0.000 0.000 0.295 205 I C 1.107 177.310 176.117 0.142 0.000 1.109 205 I CA 0.139 61.535 61.300 0.160 0.000 1.297 205 I CB 0.366 38.492 38.000 0.209 0.000 1.433 205 I HN 0.443 nan 8.210 nan 0.000 0.509 206 Q N 3.996 123.832 119.800 0.060 0.000 2.392 206 Q HA 0.333 4.673 4.340 0.000 0.000 0.262 206 Q C 0.349 176.249 176.000 -0.166 0.000 1.003 206 Q CA 0.242 56.043 55.803 -0.003 0.000 0.888 206 Q CB 1.869 30.606 28.738 -0.002 0.000 1.260 206 Q HN 0.723 nan 8.270 nan 0.000 0.435 207 S N -0.109 115.440 115.700 -0.252 0.000 2.655 207 S HA 0.307 4.777 4.470 0.000 0.000 0.273 207 S C -1.331 173.133 174.600 -0.226 0.000 1.177 207 S CA -0.200 57.749 58.200 -0.419 0.000 0.918 207 S CB 0.551 63.151 63.200 -1.000 0.000 1.217 207 S HN 0.660 nan 8.310 nan 0.000 0.492 208 T N 1.447 115.826 114.554 -0.293 0.000 2.856 208 T HA 0.696 5.046 4.350 0.000 0.000 0.292 208 T C -0.187 174.380 174.700 -0.222 0.000 0.980 208 T CA -0.525 61.402 62.100 -0.289 0.000 1.091 208 T CB 0.254 68.794 68.868 -0.546 0.000 0.936 208 T HN 0.523 nan 8.240 nan 0.000 0.503 209 L N 2.696 123.824 121.223 -0.159 0.000 2.333 209 L HA 0.538 4.878 4.340 0.000 0.000 0.263 209 L C -2.494 174.391 176.870 0.024 0.000 1.014 209 L CA -3.138 51.683 54.840 -0.031 0.000 0.820 209 L CB 2.528 44.583 42.059 -0.007 0.000 1.352 209 L HN 0.404 nan 8.230 nan 0.000 0.421 210 P HA 0.092 nan 4.420 nan 0.000 0.267 210 P C 0.305 177.627 177.300 0.037 0.000 1.200 210 P CA 0.499 63.641 63.100 0.071 0.000 0.772 210 P CB 0.523 32.257 31.700 0.057 0.000 0.855 211 G N 2.394 111.202 108.800 0.014 0.000 2.212 211 G HA2 -0.248 3.712 3.960 0.000 0.000 0.255 211 G HA3 -0.248 3.712 3.960 0.000 0.000 0.255 211 G C 0.066 174.889 174.900 -0.129 0.000 1.062 211 G CA -0.070 45.001 45.100 -0.047 0.000 0.815 211 G HN 0.703 nan 8.290 nan 0.000 0.497 212 N N -1.709 116.832 118.700 -0.264 0.000 2.758 212 N HA -0.149 4.591 4.740 0.000 0.000 0.248 212 N C 0.080 175.361 175.510 -0.382 0.000 1.076 212 N CA 1.783 54.556 53.050 -0.462 0.000 0.696 212 N CB -0.789 37.518 38.487 -0.301 0.000 0.979 212 N HN 0.681 nan 8.380 nan 0.000 0.550 213 K N 0.160 120.370 120.400 -0.317 0.000 2.350 213 K HA 0.649 4.970 4.320 0.000 0.000 0.241 213 K C -0.372 175.890 176.600 -0.564 0.000 0.994 213 K CA -0.465 55.635 56.287 -0.312 0.000 0.839 213 K CB 1.112 33.550 32.500 -0.102 0.000 1.244 213 K HN 0.070 nan 8.250 nan 0.000 0.443 214 Y N -1.382 118.954 120.300 0.060 0.000 2.512 214 Y HA 0.657 5.207 4.550 0.000 0.000 0.348 214 Y C 0.415 176.297 175.900 -0.029 0.000 0.990 214 Y CA -0.894 57.205 58.100 -0.002 0.000 1.033 214 Y CB 2.831 41.293 38.460 0.004 0.000 1.259 214 Y HN 0.703 nan 8.280 nan 0.000 0.461 215 G N 0.199 109.042 108.800 0.071 0.000 2.667 215 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 215 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 215 G C -1.923 172.942 174.900 -0.059 0.000 1.467 215 G CA -0.650 44.440 45.100 -0.016 0.000 0.852 215 G HN 0.765 nan 8.290 nan 0.000 0.521 216 A N 0.851 123.672 122.820 0.003 0.000 2.320 216 A HA 0.786 5.107 4.320 0.000 0.000 0.287 216 A C -1.091 176.579 177.584 0.144 0.000 1.181 216 A CA -0.260 51.828 52.037 0.086 0.000 0.831 216 A CB 0.278 19.353 19.000 0.125 0.000 1.102 216 A HN 0.616 nan 8.150 nan 0.000 0.513 217 Y N 0.936 121.286 120.300 0.083 0.000 2.633 217 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 217 Y C -0.084 175.816 175.900 0.000 0.000 1.045 217 Y CA -2.092 55.961 58.100 -0.078 0.000 1.098 217 Y CB 1.888 40.124 38.460 -0.373 0.000 1.296 217 Y HN 0.684 nan 8.280 nan 0.000 0.494 218 N N -0.288 118.484 118.700 0.120 0.000 2.265 218 N HA 0.755 5.495 4.740 0.000 0.000 0.300 218 N C -0.505 174.897 175.510 -0.179 0.000 1.148 218 N CA -0.314 52.740 53.050 0.007 0.000 0.772 218 N CB 2.283 40.683 38.487 -0.145 0.000 1.434 218 N HN 0.890 nan 8.380 nan 0.000 0.481 219 G N -1.241 107.464 108.800 -0.159 0.000 2.326 219 G HA2 -0.009 3.951 3.960 0.000 0.000 0.413 219 G HA3 -0.009 3.951 3.960 0.000 0.000 0.413 219 G C 0.175 175.218 174.900 0.238 0.000 1.444 219 G CA -0.101 44.921 45.100 -0.129 0.000 1.002 219 G HN 0.526 nan 8.290 nan 0.000 0.649 220 T N -1.748 112.965 114.554 0.265 0.000 3.113 220 T HA 0.140 4.490 4.350 0.000 0.000 0.256 220 T C 2.191 176.988 174.700 0.163 0.000 1.131 220 T CA 1.677 63.908 62.100 0.219 0.000 1.074 220 T CB -0.013 68.950 68.868 0.158 0.000 0.944 220 T HN 0.823 nan 8.240 nan 0.000 0.516 221 S N 1.521 117.316 115.700 0.159 0.000 2.428 221 S HA 0.091 4.562 4.470 0.000 0.000 0.230 221 S C 1.689 176.372 174.600 0.140 0.000 1.014 221 S CA 0.604 58.911 58.200 0.179 0.000 0.957 221 S CB -0.390 63.016 63.200 0.344 0.000 0.784 221 S HN 0.313 nan 8.310 nan 0.000 0.499 222 M N 1.479 121.178 119.600 0.165 0.000 2.388 222 M HA 0.290 4.770 4.480 0.000 0.000 0.265 222 M C 2.227 178.684 176.300 0.262 0.000 1.088 222 M CA 0.805 56.224 55.300 0.198 0.000 1.134 222 M CB -0.646 32.101 32.600 0.245 0.000 1.384 222 M HN 0.378 nan 8.290 nan 0.000 0.447 223 A N -0.985 121.979 122.820 0.241 0.000 1.854 223 A HA -0.128 4.192 4.320 0.000 0.000 0.214 223 A C 2.262 179.974 177.584 0.213 0.000 1.192 223 A CA 1.900 54.081 52.037 0.238 0.000 0.611 223 A CB -1.235 17.855 19.000 0.149 0.000 0.832 223 A HN 0.415 nan 8.150 nan 0.000 0.442 224 S N 0.287 116.073 115.700 0.145 0.000 2.369 224 S HA -0.153 4.317 4.470 0.000 0.000 0.225 224 S C -0.027 174.630 174.600 0.095 0.000 1.043 224 S CA 2.061 60.326 58.200 0.108 0.000 1.074 224 S CB -1.126 62.129 63.200 0.092 0.000 0.962 224 S HN 0.410 nan 8.310 nan 0.000 0.433 225 P HA -0.162 nan 4.420 nan 0.000 0.218 225 P C 0.719 178.006 177.300 -0.022 0.000 1.152 225 P CA 1.921 65.013 63.100 -0.013 0.000 0.857 225 P CB -0.455 31.186 31.700 -0.099 0.000 0.787 226 H N -1.155 117.931 119.070 0.028 0.000 2.353 226 H HA -0.050 4.506 4.556 0.000 0.000 0.300 226 H C 1.929 177.281 175.328 0.039 0.000 1.090 226 H CA 1.141 57.202 56.048 0.023 0.000 1.327 226 H CB -0.715 29.052 29.762 0.008 0.000 1.383 226 H HN -0.078 nan 8.280 nan 0.000 0.508 227 V N 0.275 120.285 119.914 0.159 0.000 2.871 227 V HA -0.108 4.012 4.120 0.000 0.000 0.256 227 V C 2.298 178.450 176.094 0.096 0.000 1.082 227 V CA 1.230 63.597 62.300 0.113 0.000 1.105 227 V CB -0.480 31.398 31.823 0.093 0.000 0.713 227 V HN 0.554 nan 8.190 nan 0.000 0.473 228 A N 0.495 123.367 122.820 0.086 0.000 1.874 228 A HA 0.072 4.392 4.320 0.000 0.000 0.214 228 A C 2.396 180.028 177.584 0.081 0.000 1.189 228 A CA 1.471 53.555 52.037 0.079 0.000 0.615 228 A CB -1.045 17.996 19.000 0.068 0.000 0.830 228 A HN 0.469 nan 8.150 nan 0.000 0.443 229 G N -0.225 108.618 108.800 0.072 0.000 2.418 229 G HA2 0.007 3.967 3.960 0.000 0.000 0.217 229 G HA3 0.007 3.967 3.960 0.000 0.000 0.217 229 G C 1.731 176.691 174.900 0.100 0.000 1.158 229 G CA 1.511 46.656 45.100 0.074 0.000 0.771 229 G HN 0.741 nan 8.290 nan 0.000 0.545 230 A N 1.409 124.293 122.820 0.108 0.000 1.865 230 A HA 0.187 4.507 4.320 0.000 0.000 0.217 230 A C 2.852 180.504 177.584 0.114 0.000 1.191 230 A CA 2.573 54.677 52.037 0.111 0.000 0.623 230 A CB -1.021 18.043 19.000 0.107 0.000 0.826 230 A HN 0.892 nan 8.150 nan 0.000 0.444 231 A N -0.564 122.323 122.820 0.113 0.000 1.972 231 A HA 0.195 4.515 4.320 0.000 0.000 0.219 231 A C 2.281 179.940 177.584 0.124 0.000 1.169 231 A CA 1.943 54.055 52.037 0.124 0.000 0.635 231 A CB -0.755 18.309 19.000 0.108 0.000 0.810 231 A HN 1.157 nan 8.150 nan 0.000 0.446 232 A N -1.245 121.640 122.820 0.108 0.000 2.238 232 A HA 0.391 4.711 4.320 0.000 0.000 0.208 232 A C 1.865 179.508 177.584 0.098 0.000 1.177 232 A CA 0.492 52.590 52.037 0.102 0.000 0.804 232 A CB -0.273 18.783 19.000 0.092 0.000 0.823 232 A HN 0.454 nan 8.150 nan 0.000 0.482 233 L N -0.993 120.291 121.223 0.101 0.000 2.253 233 L HA 0.118 4.458 4.340 0.000 0.000 0.205 233 L C 2.109 179.000 176.870 0.036 0.000 1.078 233 L CA 0.566 55.464 54.840 0.097 0.000 0.805 233 L CB -0.162 41.971 42.059 0.123 0.000 0.963 233 L HN 0.353 nan 8.230 nan 0.000 0.459 234 I N -0.108 120.493 120.570 0.051 0.000 2.439 234 I HA -0.257 3.914 4.170 0.000 0.000 0.251 234 I C 2.188 178.320 176.117 0.025 0.000 1.139 234 I CA 1.158 62.474 61.300 0.026 0.000 1.438 234 I CB -0.035 38.122 38.000 0.261 0.000 1.085 234 I HN 0.244 nan 8.210 nan 0.000 0.427 235 L N 0.271 121.558 121.223 0.108 0.000 2.179 235 L HA -0.091 4.249 4.340 0.000 0.000 0.208 235 L C 2.662 179.561 176.870 0.048 0.000 1.096 235 L CA 1.085 56.000 54.840 0.126 0.000 0.779 235 L CB -0.531 41.620 42.059 0.152 0.000 0.922 235 L HN 0.267 nan 8.230 nan 0.000 0.443 236 S N -0.874 114.853 115.700 0.044 0.000 2.474 236 S HA -0.136 4.334 4.470 0.000 0.000 0.235 236 S C 1.917 176.559 174.600 0.070 0.000 0.997 236 S CA 0.663 58.907 58.200 0.074 0.000 0.949 236 S CB -0.103 63.164 63.200 0.112 0.000 0.766 236 S HN 0.334 nan 8.310 nan 0.000 0.517 237 K N 0.618 120.927 120.400 -0.153 0.000 2.214 237 K HA 0.058 4.378 4.320 0.000 0.000 0.201 237 K C -0.053 176.252 176.600 -0.492 0.000 1.049 237 K CA 0.672 56.654 56.287 -0.507 0.000 0.978 237 K CB 0.149 31.963 32.500 -1.144 0.000 0.842 237 K HN 0.430 nan 8.250 nan 0.000 0.474 238 H N 0.871 119.722 119.070 -0.365 0.000 2.317 238 H HA 0.213 4.769 4.556 0.000 0.000 0.231 238 H C -2.104 173.113 175.328 -0.186 0.000 1.442 238 H CA -2.120 53.629 56.048 -0.499 0.000 1.336 238 H CB 1.216 30.180 29.762 -1.330 0.000 1.533 238 H HN 0.154 nan 8.280 nan 0.000 0.522 239 P HA -0.116 nan 4.420 nan 0.000 0.219 239 P C 0.769 178.141 177.300 0.120 0.000 1.146 239 P CA 0.935 64.084 63.100 0.081 0.000 0.808 239 P CB 0.520 32.253 31.700 0.055 0.000 0.779 240 N N -1.813 116.957 118.700 0.116 0.000 2.370 240 N HA -0.024 4.716 4.740 0.000 0.000 0.198 240 N C -0.048 175.614 175.510 0.253 0.000 1.156 240 N CA 0.184 53.318 53.050 0.140 0.000 0.839 240 N CB -0.191 38.353 38.487 0.096 0.000 0.989 240 N HN 0.182 nan 8.380 nan 0.000 0.468 241 W N 2.577 123.905 121.300 0.046 0.000 2.272 241 W HA 0.159 4.819 4.660 0.000 0.000 0.318 241 W C 0.989 177.523 176.519 0.025 0.000 1.255 241 W CA -0.910 56.451 57.345 0.027 0.000 1.200 241 W CB 0.482 29.971 29.460 0.048 0.000 1.170 241 W HN -0.123 nan 8.180 nan 0.000 0.549 242 T N -0.179 114.440 114.554 0.109 0.000 2.918 242 T HA 0.153 4.503 4.350 0.000 0.000 0.283 242 T C 1.278 175.970 174.700 -0.013 0.000 1.001 242 T CA -0.406 61.716 62.100 0.036 0.000 1.041 242 T CB 0.925 69.790 68.868 -0.005 0.000 1.028 242 T HN 0.603 nan 8.240 nan 0.000 0.511 243 N N 0.853 119.558 118.700 0.009 0.000 2.258 243 N HA -0.205 4.535 4.740 0.000 0.000 0.187 243 N C 1.186 176.663 175.510 -0.054 0.000 1.012 243 N CA 1.383 54.433 53.050 0.001 0.000 0.870 243 N CB -0.702 37.797 38.487 0.021 0.000 0.977 243 N HN 0.668 nan 8.380 nan 0.000 0.434 244 T N -0.550 113.953 114.554 -0.085 0.000 3.085 244 T HA -0.003 4.347 4.350 0.000 0.000 0.263 244 T C 1.588 176.162 174.700 -0.209 0.000 1.127 244 T CA 0.606 62.638 62.100 -0.113 0.000 1.103 244 T CB 0.134 68.947 68.868 -0.092 0.000 0.921 244 T HN 0.397 nan 8.240 nan 0.000 0.510 245 Q N 0.437 120.043 119.800 -0.322 0.000 2.165 245 Q HA 0.048 4.388 4.340 0.000 0.000 0.197 245 Q C 2.488 178.076 176.000 -0.687 0.000 0.952 245 Q CA 0.648 56.048 55.803 -0.671 0.000 0.848 245 Q CB -0.225 27.863 28.738 -1.084 0.000 0.931 245 Q HN 0.352 nan 8.270 nan 0.000 0.470 246 V N 1.324 121.031 119.914 -0.345 0.000 2.220 246 V HA -0.316 3.805 4.120 0.000 0.000 0.246 246 V C 2.359 178.410 176.094 -0.071 0.000 1.049 246 V CA 2.221 64.476 62.300 -0.075 0.000 1.003 246 V CB -0.712 31.157 31.823 0.077 0.000 0.634 246 V HN 0.333 nan 8.190 nan 0.000 0.444 247 R N 0.246 120.707 120.500 -0.065 0.000 2.097 247 R HA -0.214 4.126 4.340 0.000 0.000 0.236 247 R C 2.534 178.798 176.300 -0.060 0.000 1.135 247 R CA 2.380 58.457 56.100 -0.039 0.000 0.934 247 R CB -0.577 29.704 30.300 -0.031 0.000 0.846 247 R HN 0.530 nan 8.270 nan 0.000 0.431 248 S N 0.096 115.730 115.700 -0.110 0.000 2.365 248 S HA -0.197 4.273 4.470 0.000 0.000 0.225 248 S C 2.030 176.573 174.600 -0.094 0.000 1.039 248 S CA 1.644 59.777 58.200 -0.111 0.000 1.033 248 S CB -0.423 62.679 63.200 -0.163 0.000 0.887 248 S HN 0.408 nan 8.310 nan 0.000 0.447 249 S N 1.179 116.793 115.700 -0.144 0.000 2.351 249 S HA -0.047 4.424 4.470 0.000 0.000 0.220 249 S C 1.832 176.447 174.600 0.024 0.000 1.035 249 S CA 1.264 59.434 58.200 -0.051 0.000 1.031 249 S CB -0.588 62.616 63.200 0.006 0.000 0.928 249 S HN 0.388 nan 8.310 nan 0.000 0.433 250 L N 1.014 122.256 121.223 0.031 0.000 2.013 250 L HA -0.185 4.155 4.340 0.000 0.000 0.212 250 L C 2.417 179.307 176.870 0.035 0.000 1.073 250 L CA 1.686 56.556 54.840 0.050 0.000 0.753 250 L CB -0.561 41.531 42.059 0.053 0.000 0.890 250 L HN 0.410 nan 8.230 nan 0.000 0.432 251 E N -0.717 119.493 120.200 0.016 0.000 2.385 251 E HA -0.082 4.268 4.350 0.000 0.000 0.194 251 E C 1.365 177.974 176.600 0.014 0.000 1.013 251 E CA 0.402 56.812 56.400 0.016 0.000 0.866 251 E CB -0.026 29.678 29.700 0.006 0.000 0.832 251 E HN 0.539 nan 8.360 nan 0.000 0.500 252 N N 0.136 118.841 118.700 0.007 0.000 2.353 252 N HA -0.044 4.697 4.740 0.000 0.000 0.185 252 N C 0.754 176.277 175.510 0.021 0.000 1.098 252 N CA 0.840 53.895 53.050 0.007 0.000 0.872 252 N CB 0.664 39.147 38.487 -0.007 0.000 0.970 252 N HN 0.026 nan 8.380 nan 0.000 0.467 253 T N -2.437 112.136 114.554 0.032 0.000 3.339 253 T HA 0.117 4.467 4.350 0.000 0.000 0.292 253 T C 0.501 175.223 174.700 0.037 0.000 1.012 253 T CA -0.639 61.484 62.100 0.038 0.000 0.937 253 T CB -0.474 68.426 68.868 0.054 0.000 1.164 253 T HN 0.006 nan 8.240 nan 0.000 0.509 254 T N 0.108 114.683 114.554 0.035 0.000 2.766 254 T HA 0.354 4.705 4.350 0.000 0.000 0.295 254 T C 0.145 174.863 174.700 0.030 0.000 1.024 254 T CA -0.229 61.893 62.100 0.036 0.000 1.018 254 T CB 0.620 69.512 68.868 0.041 0.000 1.002 254 T HN 0.141 nan 8.240 nan 0.000 0.532 255 T N 2.850 117.422 114.554 0.029 0.000 2.727 255 T HA 0.267 4.617 4.350 0.000 0.000 0.298 255 T C 0.214 174.923 174.700 0.016 0.000 0.942 255 T CA -0.642 61.469 62.100 0.019 0.000 0.997 255 T CB 0.186 69.066 68.868 0.020 0.000 0.917 255 T HN 0.487 nan 8.240 nan 0.000 0.487 256 K N 3.865 124.266 120.400 0.003 0.000 2.379 256 K HA 0.224 4.544 4.320 0.000 0.000 0.284 256 K C 0.540 177.109 176.600 -0.052 0.000 1.044 256 K CA -0.173 56.106 56.287 -0.012 0.000 0.974 256 K CB 0.886 33.379 32.500 -0.011 0.000 0.962 256 K HN 0.548 nan 8.250 nan 0.000 0.474 257 L N 1.299 122.464 121.223 -0.097 0.000 2.672 257 L HA 0.212 4.552 4.340 0.000 0.000 0.236 257 L C 0.808 177.370 176.870 -0.513 0.000 1.092 257 L CA -0.110 54.581 54.840 -0.248 0.000 0.887 257 L CB 0.609 42.571 42.059 -0.161 0.000 1.168 257 L HN 1.003 nan 8.230 nan 0.000 0.502 258 G N -0.017 108.561 108.800 -0.369 0.000 2.351 258 G HA2 -0.106 3.854 3.960 0.000 0.000 0.353 258 G HA3 -0.106 3.854 3.960 0.000 0.000 0.353 258 G C -1.396 173.462 174.900 -0.069 0.000 1.358 258 G CA -0.966 43.933 45.100 -0.335 0.000 0.995 258 G HN -0.007 nan 8.290 nan 0.000 0.611 259 D N -0.312 120.133 120.400 0.076 0.000 3.277 259 D HA 0.127 4.767 4.640 0.000 0.000 0.203 259 D C 1.819 178.338 176.300 0.365 0.000 1.057 259 D CA 1.410 55.561 54.000 0.251 0.000 0.751 259 D CB 0.535 41.539 40.800 0.339 0.000 1.155 259 D HN 0.510 nan 8.370 nan 0.000 0.536 260 S N 3.007 118.857 115.700 0.250 0.000 2.399 260 S HA -0.188 4.282 4.470 0.000 0.000 0.231 260 S C 1.618 176.321 174.600 0.172 0.000 1.022 260 S CA 0.426 58.742 58.200 0.193 0.000 0.983 260 S CB -0.340 62.935 63.200 0.124 0.000 0.803 260 S HN 0.662 nan 8.310 nan 0.000 0.480 261 F N 1.216 121.163 119.950 -0.004 0.000 2.216 261 F HA -0.141 4.386 4.527 0.000 0.000 0.300 261 F C 1.641 177.230 175.800 -0.351 0.000 1.085 261 F CA 1.255 59.118 58.000 -0.228 0.000 1.326 261 F CB -0.151 38.624 39.000 -0.375 0.000 1.027 261 F HN 0.161 nan 8.300 nan 0.000 0.497 262 Y N -3.184 117.206 120.300 0.150 0.000 2.522 262 Y HA 0.099 4.649 4.550 0.000 0.000 0.277 262 Y C 0.900 176.693 175.900 -0.179 0.000 1.104 262 Y CA 0.542 58.636 58.100 -0.010 0.000 1.260 262 Y CB -0.279 38.294 38.460 0.189 0.000 1.151 262 Y HN -0.022 nan 8.280 nan 0.000 0.539 263 Y N -0.799 119.587 120.300 0.144 0.000 2.527 263 Y HA 0.416 4.966 4.550 0.000 0.000 0.247 263 Y C 1.684 177.605 175.900 0.036 0.000 1.138 263 Y CA -0.326 57.817 58.100 0.071 0.000 1.228 263 Y CB 0.432 38.937 38.460 0.076 0.000 1.252 263 Y HN 0.128 nan 8.280 nan 0.000 0.531 264 G N 1.268 110.153 108.800 0.142 0.000 2.660 264 G HA2 -0.405 3.555 3.960 0.000 0.000 0.321 264 G HA3 -0.405 3.555 3.960 0.000 0.000 0.321 264 G C 1.218 176.180 174.900 0.103 0.000 1.246 264 G CA 1.075 46.221 45.100 0.077 0.000 1.000 264 G HN 0.189 nan 8.290 nan 0.000 0.550 265 K N 2.607 123.052 120.400 0.076 0.000 2.404 265 K HA 0.455 4.775 4.320 0.000 0.000 0.194 265 K C 1.259 177.903 176.600 0.074 0.000 1.023 265 K CA 1.424 57.751 56.287 0.066 0.000 1.094 265 K CB -0.112 32.415 32.500 0.044 0.000 0.841 265 K HN 2.038 nan 8.250 nan 0.000 0.523 266 G N 0.861 109.725 108.800 0.107 0.000 2.409 266 G HA2 -0.152 3.808 3.960 0.000 0.000 0.421 266 G HA3 -0.152 3.808 3.960 0.000 0.000 0.421 266 G C -1.657 173.300 174.900 0.094 0.000 1.259 266 G CA -0.556 44.607 45.100 0.106 0.000 1.011 266 G HN 0.147 nan 8.290 nan 0.000 0.497 267 L N 1.179 122.449 121.223 0.078 0.000 2.312 267 L HA 0.782 5.122 4.340 0.000 0.000 0.281 267 L C 1.033 177.931 176.870 0.046 0.000 1.070 267 L CA -0.786 54.090 54.840 0.060 0.000 0.805 267 L CB 0.866 42.958 42.059 0.055 0.000 1.174 267 L HN 0.981 nan 8.230 nan 0.000 0.434 268 I N 1.622 122.217 120.570 0.042 0.000 2.754 268 I HA 0.296 4.466 4.170 0.000 0.000 0.285 268 I C -0.189 175.951 176.117 0.039 0.000 1.166 268 I CA 0.019 61.346 61.300 0.045 0.000 1.417 268 I CB 0.423 38.456 38.000 0.055 0.000 1.382 268 I HN 0.733 nan 8.210 nan 0.000 0.588 269 N N 4.717 123.443 118.700 0.043 0.000 2.573 269 N HA 0.259 4.999 4.740 0.000 0.000 0.262 269 N C 0.285 175.823 175.510 0.047 0.000 1.029 269 N CA -0.668 52.404 53.050 0.037 0.000 0.882 269 N CB 1.812 40.320 38.487 0.035 0.000 1.204 269 N HN 0.634 nan 8.380 nan 0.000 0.519 270 V N 1.663 121.604 119.914 0.044 0.000 2.871 270 V HA -0.086 4.035 4.120 0.000 0.000 0.256 270 V C 2.316 178.436 176.094 0.042 0.000 1.082 270 V CA 0.969 63.302 62.300 0.056 0.000 1.105 270 V CB -0.593 31.266 31.823 0.060 0.000 0.713 270 V HN 0.602 nan 8.190 nan 0.000 0.473 271 Q N 0.944 120.760 119.800 0.027 0.000 2.002 271 Q HA -0.236 4.105 4.340 0.000 0.000 0.204 271 Q C 2.408 178.425 176.000 0.028 0.000 0.988 271 Q CA 2.402 58.215 55.803 0.017 0.000 0.843 271 Q CB -0.355 28.390 28.738 0.011 0.000 0.908 271 Q HN 0.645 nan 8.270 nan 0.000 0.420 272 A N 0.677 123.521 122.820 0.039 0.000 1.940 272 A HA -0.167 4.153 4.320 0.000 0.000 0.219 272 A C 2.236 179.871 177.584 0.085 0.000 1.176 272 A CA 1.834 53.903 52.037 0.053 0.000 0.631 272 A CB -0.855 18.173 19.000 0.048 0.000 0.814 272 A HN 0.545 nan 8.150 nan 0.000 0.446 273 A N 0.042 122.921 122.820 0.098 0.000 1.851 273 A HA 0.125 4.445 4.320 0.000 0.000 0.216 273 A C 2.338 180.065 177.584 0.239 0.000 1.195 273 A CA 2.080 54.212 52.037 0.158 0.000 0.622 273 A CB -1.110 17.974 19.000 0.141 0.000 0.831 273 A HN 1.241 nan 8.150 nan 0.000 0.444 274 A N 0.428 123.330 122.820 0.137 0.000 2.258 274 A HA 0.153 4.474 4.320 0.000 0.000 0.206 274 A C 1.248 178.863 177.584 0.052 0.000 1.222 274 A CA 0.555 52.614 52.037 0.036 0.000 0.822 274 A CB -0.919 17.970 19.000 -0.184 0.000 0.804 274 A HN 0.807 nan 8.150 nan 0.000 0.483 275 Q N 0.000 119.880 119.800 0.133 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 275 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481