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 8gss_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.097 177.300 -0.338 0.000 1.155 1 P CA 0.000 62.668 63.100 -0.721 0.000 0.800 1 P CB 0.000 31.339 31.700 -0.602 0.000 0.726 2 P HA 0.277 nan 4.420 nan 0.000 0.274 2 P C -1.318 175.776 177.300 -0.344 0.000 1.246 2 P CA 0.009 62.924 63.100 -0.307 0.000 0.795 2 P CB 0.511 32.125 31.700 -0.144 0.000 1.006 3 Y N -0.999 119.275 120.300 -0.043 0.000 2.429 3 Y HA 0.488 5.040 4.550 0.004 0.000 0.342 3 Y C 0.513 176.343 175.900 -0.117 0.000 1.004 3 Y CA -0.463 57.538 58.100 -0.164 0.000 1.075 3 Y CB 1.993 40.475 38.460 0.036 0.000 1.214 3 Y HN 0.200 nan 8.280 nan 0.000 0.455 4 T N 2.709 117.159 114.554 -0.173 0.000 3.011 4 T HA 0.452 4.805 4.350 0.004 0.000 0.303 4 T C -1.234 173.406 174.700 -0.100 0.000 0.997 4 T CA -0.720 61.351 62.100 -0.048 0.000 1.007 4 T CB 1.087 69.908 68.868 -0.077 0.000 1.017 4 T HN 0.533 nan 8.240 nan 0.000 0.443 5 V N 2.421 122.426 119.914 0.152 0.000 2.417 5 V HA 0.851 4.973 4.120 0.004 0.000 0.291 5 V C -0.739 175.444 176.094 0.148 0.000 1.024 5 V CA -0.556 61.860 62.300 0.192 0.000 0.861 5 V CB 1.376 33.340 31.823 0.234 0.000 0.985 5 V HN 0.636 nan 8.190 nan 0.000 0.436 6 V N 7.684 127.660 119.914 0.103 0.000 2.347 6 V HA 0.635 4.757 4.120 0.004 0.000 0.280 6 V C -0.527 175.625 176.094 0.098 0.000 1.021 6 V CA -0.264 62.082 62.300 0.077 0.000 0.847 6 V CB 0.690 32.541 31.823 0.048 0.000 0.990 6 V HN 0.985 nan 8.190 nan 0.000 0.444 7 Y N 4.402 124.609 120.300 -0.154 0.000 2.713 7 Y HA 0.627 5.179 4.550 0.003 0.000 0.335 7 Y C -0.826 174.883 175.900 -0.319 0.000 1.222 7 Y CA -1.910 56.011 58.100 -0.300 0.000 1.061 7 Y CB 1.454 39.859 38.460 -0.092 0.000 1.314 7 Y HN 0.474 nan 8.280 nan 0.000 0.453 8 F N 3.820 123.375 119.950 -0.657 0.000 2.440 8 F HA 0.348 4.877 4.527 0.003 0.000 0.323 8 F C -1.626 173.976 175.800 -0.330 0.000 1.192 8 F CA -1.932 55.752 58.000 -0.527 0.000 1.252 8 F CB -0.006 38.574 39.000 -0.700 0.000 1.214 8 F HN 0.194 nan 8.300 nan 0.000 0.578 9 P HA 0.138 nan 4.420 nan 0.000 0.226 9 P C -0.850 176.465 177.300 0.025 0.000 1.783 9 P CA 0.530 63.653 63.100 0.037 0.000 0.980 9 P CB 0.103 31.821 31.700 0.031 0.000 1.967 10 V N 2.068 122.017 119.914 0.057 0.000 3.147 10 V HA 0.294 4.416 4.120 0.004 0.000 0.306 10 V C 1.614 177.854 176.094 0.243 0.000 1.209 10 V CA -0.762 61.595 62.300 0.094 0.000 1.023 10 V CB 2.684 34.541 31.823 0.055 0.000 1.059 10 V HN 0.097 nan 8.190 nan 0.000 0.435 11 R N 1.542 122.136 120.500 0.157 0.000 2.055 11 R HA 0.164 4.506 4.340 0.004 0.000 0.228 11 R C 1.674 178.137 176.300 0.273 0.000 1.143 11 R CA 1.166 57.359 56.100 0.156 0.000 0.945 11 R CB -0.529 29.768 30.300 -0.006 0.000 0.841 11 R HN 1.108 nan 8.270 nan 0.000 0.429 12 G N 1.406 110.365 108.800 0.265 0.000 2.684 12 G HA2 -0.418 3.544 3.960 0.004 0.000 0.342 12 G HA3 -0.418 3.544 3.960 0.004 0.000 0.342 12 G C 0.589 175.602 174.900 0.188 0.000 1.316 12 G CA 1.047 46.333 45.100 0.311 0.000 0.994 12 G HN 0.406 nan 8.290 nan 0.000 0.541 13 R N -0.758 119.835 120.500 0.155 0.000 2.323 13 R HA 0.212 4.555 4.340 0.004 0.000 0.198 13 R C 1.862 178.017 176.300 -0.242 0.000 0.988 13 R CA 0.667 56.744 56.100 -0.039 0.000 1.041 13 R CB -0.338 29.957 30.300 -0.007 0.000 0.926 13 R HN 0.386 nan 8.270 nan 0.000 0.476 14 C N -1.054 118.052 119.300 -0.323 0.000 3.065 14 C HA 0.294 4.757 4.460 0.004 0.000 0.285 14 C C 2.476 177.407 174.990 -0.098 0.000 1.257 14 C CA -0.141 58.680 59.018 -0.328 0.000 1.691 14 C CB 0.105 27.561 27.740 -0.474 0.000 2.089 14 C HN 0.553 nan 8.230 nan 0.000 0.630 15 A N 1.421 124.259 122.820 0.029 0.000 1.873 15 A HA -0.083 4.240 4.320 0.004 0.000 0.218 15 A C 2.358 180.002 177.584 0.100 0.000 1.193 15 A CA 2.356 54.491 52.037 0.164 0.000 0.629 15 A CB -0.943 18.176 19.000 0.197 0.000 0.826 15 A HN 0.564 nan 8.150 nan 0.000 0.447 16 A N 0.087 122.918 122.820 0.018 0.000 1.877 16 A HA -0.008 4.315 4.320 0.004 0.000 0.216 16 A C 2.154 179.637 177.584 -0.168 0.000 1.186 16 A CA 1.824 53.855 52.037 -0.010 0.000 0.620 16 A CB -0.841 18.165 19.000 0.010 0.000 0.822 16 A HN 1.102 nan 8.150 nan 0.000 0.443 17 L N -1.950 119.114 121.223 -0.265 0.000 2.141 17 L HA 0.028 4.370 4.340 0.004 0.000 0.209 17 L C 2.170 178.667 176.870 -0.620 0.000 1.094 17 L CA 1.925 56.491 54.840 -0.457 0.000 0.763 17 L CB -0.665 41.090 42.059 -0.508 0.000 0.908 17 L HN 0.169 nan 8.230 nan 0.000 0.437 18 R N -0.228 119.968 120.500 -0.506 0.000 2.075 18 R HA 0.033 4.376 4.340 0.004 0.000 0.232 18 R C 2.312 178.097 176.300 -0.859 0.000 1.126 18 R CA 1.928 57.605 56.100 -0.706 0.000 0.963 18 R CB -0.469 29.772 30.300 -0.098 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.476 119.793 119.600 -0.473 0.000 2.117 19 M HA -0.186 4.297 4.480 0.004 0.000 0.262 19 M C 2.382 178.296 176.300 -0.642 0.000 1.065 19 M CA 1.506 56.578 55.300 -0.381 0.000 1.114 19 M CB -0.349 32.258 32.600 0.011 0.000 1.361 19 M HN 0.239 nan 8.290 nan 0.000 0.408 20 L N 0.685 121.331 121.223 -0.963 0.000 1.994 20 L HA -0.241 4.101 4.340 0.004 0.000 0.208 20 L C 2.288 178.661 176.870 -0.830 0.000 1.071 20 L CA 1.473 55.450 54.840 -1.439 0.000 0.745 20 L CB -0.250 41.130 42.059 -1.132 0.000 0.892 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 L N -0.243 120.506 121.223 -0.790 0.000 2.012 21 L HA -0.247 4.095 4.340 0.004 0.000 0.210 21 L C 2.853 179.525 176.870 -0.329 0.000 1.073 21 L CA 1.381 55.831 54.840 -0.650 0.000 0.748 21 L CB -0.882 40.491 42.059 -1.143 0.000 0.891 21 L HN 0.403 nan 8.230 nan 0.000 0.431 22 A N -0.180 122.404 122.820 -0.393 0.000 1.858 22 A HA -0.298 4.024 4.320 0.004 0.000 0.216 22 A C 1.992 179.541 177.584 -0.060 0.000 1.190 22 A CA 2.183 54.162 52.037 -0.098 0.000 0.617 22 A CB -0.755 18.013 19.000 -0.387 0.000 0.827 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 D N -1.004 119.319 120.400 -0.129 0.000 2.218 23 D HA -0.109 4.534 4.640 0.004 0.000 0.204 23 D C 1.650 177.951 176.300 0.003 0.000 0.976 23 D CA 0.950 54.947 54.000 -0.004 0.000 0.853 23 D CB -0.007 40.864 40.800 0.119 0.000 0.939 23 D HN 0.317 nan 8.370 nan 0.000 0.481 24 Q N -0.578 119.181 119.800 -0.067 0.000 2.322 24 Q HA 0.213 4.555 4.340 0.004 0.000 0.203 24 Q C 1.149 177.160 176.000 0.017 0.000 0.923 24 Q CA 0.574 56.361 55.803 -0.027 0.000 0.949 24 Q CB 0.446 29.138 28.738 -0.077 0.000 1.039 24 Q HN 0.364 nan 8.270 nan 0.000 0.496 25 G N 1.576 110.399 108.800 0.039 0.000 2.249 25 G HA2 -0.238 3.724 3.960 0.004 0.000 0.273 25 G HA3 -0.238 3.724 3.960 0.004 0.000 0.273 25 G C 0.004 174.971 174.900 0.111 0.000 1.036 25 G CA 0.151 45.295 45.100 0.073 0.000 0.824 25 G HN 0.201 nan 8.290 nan 0.000 0.504 26 Q N -0.064 119.828 119.800 0.153 0.000 2.222 26 Q HA 0.630 4.973 4.340 0.004 0.000 0.252 26 Q C 0.102 176.342 176.000 0.399 0.000 0.926 26 Q CA -0.225 55.734 55.803 0.260 0.000 0.899 26 Q CB 1.765 30.666 28.738 0.271 0.000 1.250 26 Q HN 0.256 nan 8.270 nan 0.000 0.441 27 S N 1.661 117.579 115.700 0.363 0.000 2.525 27 S HA 0.741 5.214 4.470 0.004 0.000 0.290 27 S C -0.793 174.100 174.600 0.489 0.000 1.152 27 S CA -0.750 57.621 58.200 0.286 0.000 1.072 27 S CB 0.700 63.959 63.200 0.098 0.000 1.027 27 S HN 0.587 nan 8.310 nan 0.000 0.500 28 W N 1.452 122.818 121.300 0.111 0.000 3.025 28 W HA 0.708 5.370 4.660 0.004 0.000 0.343 28 W C -1.646 174.915 176.519 0.070 0.000 1.246 28 W CA -0.950 56.471 57.345 0.126 0.000 1.178 28 W CB 0.827 30.385 29.460 0.162 0.000 1.463 28 W HN 0.453 nan 8.180 nan 0.000 0.578 29 K N 1.356 121.861 120.400 0.175 0.000 2.207 29 K HA 0.317 4.639 4.320 0.004 0.000 0.255 29 K C -0.810 175.891 176.600 0.168 0.000 0.941 29 K CA -0.555 55.755 56.287 0.038 0.000 0.825 29 K CB 1.618 34.138 32.500 0.034 0.000 1.119 29 K HN 0.510 nan 8.250 nan 0.000 0.430 30 E N 2.599 122.856 120.200 0.095 0.000 2.151 30 E HA 0.176 4.529 4.350 0.004 0.000 0.275 30 E C -1.067 175.596 176.600 0.106 0.000 0.936 30 E CA -0.363 56.139 56.400 0.170 0.000 0.777 30 E CB 1.839 31.641 29.700 0.169 0.000 1.108 30 E HN 0.503 nan 8.360 nan 0.000 0.401 31 E N 2.008 122.273 120.200 0.109 0.000 2.141 31 E HA 0.261 4.613 4.350 0.004 0.000 0.259 31 E C -0.769 175.870 176.600 0.066 0.000 0.883 31 E CA -0.518 55.924 56.400 0.070 0.000 0.744 31 E CB 1.758 31.490 29.700 0.054 0.000 1.150 31 E HN 0.138 nan 8.360 nan 0.000 0.420 32 V N 4.007 123.956 119.914 0.059 0.000 2.432 32 V HA 0.100 4.222 4.120 0.004 0.000 0.271 32 V C 0.297 176.408 176.094 0.029 0.000 1.046 32 V CA -0.566 61.762 62.300 0.046 0.000 0.945 32 V CB 1.096 32.953 31.823 0.057 0.000 0.992 32 V HN 0.375 nan 8.190 nan 0.000 0.471 33 V N 5.430 125.332 119.914 -0.021 0.000 2.406 33 V HA 0.328 4.450 4.120 0.004 0.000 0.272 33 V C 0.814 176.983 176.094 0.126 0.000 1.043 33 V CA -0.283 62.026 62.300 0.015 0.000 0.915 33 V CB 1.496 33.227 31.823 -0.154 0.000 0.988 33 V HN 1.054 nan 8.190 nan 0.000 0.466 34 T N 1.975 116.617 114.554 0.146 0.000 2.847 34 T HA 0.366 4.718 4.350 0.004 0.000 0.279 34 T C 1.182 176.008 174.700 0.210 0.000 0.984 34 T CA -0.555 61.633 62.100 0.146 0.000 0.988 34 T CB 1.575 70.505 68.868 0.102 0.000 1.040 34 T HN 0.139 nan 8.240 nan 0.000 0.528 35 V N 0.814 120.819 119.914 0.152 0.000 2.407 35 V HA -0.118 4.004 4.120 0.004 0.000 0.248 35 V C 2.827 179.033 176.094 0.186 0.000 1.055 35 V CA 2.251 64.652 62.300 0.167 0.000 1.049 35 V CB -0.982 30.887 31.823 0.078 0.000 0.662 35 V HN 1.065 nan 8.190 nan 0.000 0.455 36 E N 0.013 120.291 120.200 0.131 0.000 2.058 36 E HA -0.238 4.114 4.350 0.004 0.000 0.194 36 E C 2.221 178.898 176.600 0.128 0.000 0.997 36 E CA 2.006 58.469 56.400 0.105 0.000 0.801 36 E CB -0.150 29.594 29.700 0.073 0.000 0.746 36 E HN 0.614 nan 8.360 nan 0.000 0.450 37 T N 0.616 115.266 114.554 0.159 0.000 2.746 37 T HA -0.193 4.159 4.350 0.004 0.000 0.267 37 T C 1.262 176.104 174.700 0.238 0.000 1.039 37 T CA 1.236 63.439 62.100 0.170 0.000 1.142 37 T CB -0.507 68.468 68.868 0.179 0.000 0.866 37 T HN 0.430 nan 8.240 nan 0.000 0.444 38 W N 1.705 123.065 121.300 0.101 0.000 2.358 38 W HA -0.135 4.527 4.660 0.003 0.000 0.303 38 W C 2.165 178.732 176.519 0.080 0.000 1.208 38 W CA 1.052 58.474 57.345 0.130 0.000 1.274 38 W CB -0.129 29.474 29.460 0.238 0.000 1.138 38 W HN 0.372 nan 8.180 nan 0.000 0.515 39 Q N -0.153 119.735 119.800 0.148 0.000 2.224 39 Q HA -0.220 4.122 4.340 0.004 0.000 0.203 39 Q C 2.116 178.095 176.000 -0.036 0.000 0.970 39 Q CA 1.118 56.933 55.803 0.021 0.000 0.865 39 Q CB -0.405 28.371 28.738 0.064 0.000 0.922 39 Q HN 0.218 nan 8.270 nan 0.000 0.445 40 E N -0.199 119.996 120.200 -0.009 0.000 2.118 40 E HA -0.208 4.144 4.350 0.004 0.000 0.195 40 E C 1.327 177.881 176.600 -0.075 0.000 0.992 40 E CA 1.568 57.953 56.400 -0.025 0.000 0.804 40 E CB 0.035 29.737 29.700 0.004 0.000 0.741 40 E HN 0.481 nan 8.360 nan 0.000 0.458 41 G N -0.347 108.366 108.800 -0.145 0.000 2.313 41 G HA2 -0.369 3.593 3.960 0.004 0.000 0.215 41 G HA3 -0.369 3.593 3.960 0.004 0.000 0.215 41 G C 1.334 176.123 174.900 -0.184 0.000 1.023 41 G CA 1.198 46.177 45.100 -0.202 0.000 0.626 41 G HN 0.490 nan 8.290 nan 0.000 0.503 42 S N 0.714 116.348 115.700 -0.109 0.000 2.368 42 S HA 0.129 4.601 4.470 0.004 0.000 0.225 42 S C 2.279 176.834 174.600 -0.076 0.000 1.030 42 S CA 1.468 59.621 58.200 -0.078 0.000 0.999 42 S CB -0.310 62.868 63.200 -0.037 0.000 0.844 42 S HN 0.665 nan 8.310 nan 0.000 0.459 43 L N 1.540 122.727 121.223 -0.061 0.000 1.976 43 L HA -0.145 4.197 4.340 0.004 0.000 0.209 43 L C 2.901 179.727 176.870 -0.073 0.000 1.071 43 L CA 2.234 57.080 54.840 0.009 0.000 0.746 43 L CB -0.544 41.598 42.059 0.138 0.000 0.890 43 L HN 0.433 nan 8.230 nan 0.000 0.432 44 K N -0.224 119.932 120.400 -0.407 0.000 2.074 44 K HA -0.236 4.086 4.320 0.004 0.000 0.209 44 K C 1.912 178.356 176.600 -0.259 0.000 1.048 44 K CA 1.644 57.559 56.287 -0.620 0.000 0.926 44 K CB -0.150 31.613 32.500 -1.229 0.000 0.713 44 K HN 0.425 nan 8.250 nan 0.000 0.444 45 A N 0.777 123.466 122.820 -0.219 0.000 1.972 45 A HA -0.145 4.178 4.320 0.004 0.000 0.219 45 A C 2.060 179.581 177.584 -0.103 0.000 1.169 45 A CA 2.077 54.030 52.037 -0.140 0.000 0.635 45 A CB -0.616 18.314 19.000 -0.117 0.000 0.810 45 A HN 0.586 nan 8.150 nan 0.000 0.446 46 S N -1.625 114.031 115.700 -0.073 0.000 2.489 46 S HA 0.002 4.475 4.470 0.004 0.000 0.228 46 S C 0.714 175.276 174.600 -0.063 0.000 0.995 46 S CA 0.299 58.477 58.200 -0.037 0.000 0.934 46 S CB -1.101 62.110 63.200 0.018 0.000 0.771 46 S HN 0.443 nan 8.310 nan 0.000 0.522 47 C N 2.536 121.776 119.300 -0.100 0.000 2.593 47 C HA 0.359 4.821 4.460 0.004 0.000 0.409 47 C C 1.896 176.542 174.990 -0.573 0.000 1.304 47 C CA -0.708 58.103 59.018 -0.344 0.000 2.007 47 C CB 0.061 27.778 27.740 -0.039 0.000 2.614 47 C HN 0.618 nan 8.230 nan 0.000 0.585 48 L N 3.369 123.912 121.223 -1.134 0.000 1.997 48 L HA -0.182 4.160 4.340 0.004 0.000 0.216 48 L C 1.285 177.758 176.870 -0.663 0.000 1.074 48 L CA 2.339 56.666 54.840 -0.855 0.000 0.763 48 L CB -0.562 40.888 42.059 -1.014 0.000 0.890 48 L HN 0.797 nan 8.230 nan 0.000 0.434 49 Y N -0.447 119.707 120.300 -0.244 0.000 2.681 49 Y HA 0.481 5.033 4.550 0.003 0.000 0.267 49 Y C 1.553 177.442 175.900 -0.019 0.000 1.166 49 Y CA -0.280 57.771 58.100 -0.082 0.000 1.209 49 Y CB -0.201 38.245 38.460 -0.022 0.000 1.161 49 Y HN 0.242 nan 8.280 nan 0.000 0.534 50 G N 0.731 109.557 108.800 0.043 0.000 2.225 50 G HA2 -0.262 3.700 3.960 0.004 0.000 0.267 50 G HA3 -0.262 3.700 3.960 0.004 0.000 0.267 50 G C -0.038 175.081 174.900 0.364 0.000 1.024 50 G CA 0.308 45.476 45.100 0.113 0.000 0.784 50 G HN 0.427 nan 8.290 nan 0.000 0.507 51 Q N -1.589 118.442 119.800 0.386 0.000 2.501 51 Q HA 0.746 5.088 4.340 0.004 0.000 0.288 51 Q C -0.203 176.022 176.000 0.376 0.000 1.051 51 Q CA -0.998 55.079 55.803 0.456 0.000 0.788 51 Q CB 1.962 30.891 28.738 0.319 0.000 1.469 51 Q HN 0.235 nan 8.270 nan 0.000 0.416 52 L N 1.597 122.948 121.223 0.215 0.000 2.313 52 L HA 0.618 4.961 4.340 0.004 0.000 0.268 52 L C -2.103 174.932 176.870 0.276 0.000 1.010 52 L CA -2.073 52.859 54.840 0.153 0.000 0.814 52 L CB 1.273 43.171 42.059 -0.269 0.000 1.304 52 L HN 0.430 nan 8.230 nan 0.000 0.441 53 P HA 0.108 nan 4.420 nan 0.000 0.272 53 P C -1.475 175.907 177.300 0.137 0.000 1.223 53 P CA -0.354 62.793 63.100 0.078 0.000 0.784 53 P CB 1.251 32.823 31.700 -0.212 0.000 0.923 54 K N 1.757 122.216 120.400 0.098 0.000 2.259 54 K HA 0.524 4.847 4.320 0.004 0.000 0.252 54 K C -1.883 174.715 176.600 -0.003 0.000 0.936 54 K CA -0.720 55.547 56.287 -0.033 0.000 0.810 54 K CB 1.134 33.660 32.500 0.045 0.000 1.143 54 K HN 0.353 nan 8.250 nan 0.000 0.427 55 F N 2.370 122.144 119.950 -0.293 0.000 2.556 55 F HA 0.360 4.889 4.527 0.003 0.000 0.314 55 F C -1.298 174.397 175.800 -0.175 0.000 1.106 55 F CA -0.386 57.501 58.000 -0.189 0.000 0.911 55 F CB 2.254 41.140 39.000 -0.190 0.000 1.190 55 F HN 0.521 nan 8.300 nan 0.000 0.448 56 Q N 3.746 123.143 119.800 -0.671 0.000 2.330 56 Q HA 0.314 4.656 4.340 0.004 0.000 0.269 56 Q C -1.813 173.865 176.000 -0.537 0.000 1.022 56 Q CA -0.874 54.663 55.803 -0.443 0.000 0.796 56 Q CB 2.285 30.865 28.738 -0.263 0.000 1.271 56 Q HN 0.490 nan 8.270 nan 0.000 0.450 57 D N 2.139 122.408 120.400 -0.219 0.000 2.375 57 D HA 0.397 5.039 4.640 0.004 0.000 0.259 57 D C 0.542 176.815 176.300 -0.045 0.000 1.235 57 D CA 0.604 54.593 54.000 -0.018 0.000 0.924 57 D CB 0.513 41.520 40.800 0.343 0.000 1.143 57 D HN 0.717 nan 8.370 nan 0.000 0.529 58 G N 4.504 113.241 108.800 -0.105 0.000 2.556 58 G HA2 -0.335 3.627 3.960 0.004 0.000 0.283 58 G HA3 -0.335 3.627 3.960 0.004 0.000 0.283 58 G C 0.653 175.515 174.900 -0.064 0.000 1.177 58 G CA 0.517 45.569 45.100 -0.080 0.000 0.978 58 G HN 0.577 nan 8.290 nan 0.000 0.554 59 D N 0.647 121.022 120.400 -0.042 0.000 2.349 59 D HA 0.203 4.845 4.640 0.004 0.000 0.224 59 D C 1.140 177.417 176.300 -0.038 0.000 1.029 59 D CA 0.136 54.114 54.000 -0.037 0.000 0.879 59 D CB 0.105 40.890 40.800 -0.024 0.000 0.906 59 D HN 0.492 nan 8.370 nan 0.000 0.528 60 L N 0.856 122.053 121.223 -0.043 0.000 2.275 60 L HA 0.344 4.686 4.340 0.004 0.000 0.288 60 L C -0.787 176.028 176.870 -0.092 0.000 1.046 60 L CA -0.083 54.724 54.840 -0.056 0.000 0.805 60 L CB 1.427 43.454 42.059 -0.054 0.000 1.193 60 L HN -0.116 nan 8.230 nan 0.000 0.426 61 T N 6.060 120.554 114.554 -0.100 0.000 2.792 61 T HA 0.590 4.943 4.350 0.004 0.000 0.280 61 T C -0.257 174.317 174.700 -0.209 0.000 0.990 61 T CA -0.355 61.644 62.100 -0.167 0.000 0.960 61 T CB 1.493 70.278 68.868 -0.139 0.000 0.939 61 T HN 0.391 nan 8.240 nan 0.000 0.439 62 L N 2.680 123.734 121.223 -0.281 0.000 2.333 62 L HA 0.717 5.059 4.340 0.004 0.000 0.263 62 L C -1.300 175.295 176.870 -0.459 0.000 1.014 62 L CA -1.193 53.507 54.840 -0.233 0.000 0.820 62 L CB 1.847 43.847 42.059 -0.099 0.000 1.352 62 L HN 0.611 nan 8.230 nan 0.000 0.421 63 Y N -0.434 119.904 120.300 0.065 0.000 2.605 63 Y HA 0.541 5.094 4.550 0.006 0.000 0.343 63 Y C -0.820 175.139 175.900 0.098 0.000 1.036 63 Y CA -0.839 57.321 58.100 0.100 0.000 1.065 63 Y CB 1.788 40.328 38.460 0.132 0.000 1.288 63 Y HN 0.427 nan 8.280 nan 0.000 0.481 64 Q N 0.131 120.083 119.800 0.253 0.000 2.375 64 Q HA -0.118 4.224 4.340 0.004 0.000 0.245 64 Q C 0.780 176.780 176.000 0.000 0.000 1.129 64 Q CA 0.536 56.415 55.803 0.128 0.000 0.513 64 Q CB -0.891 27.927 28.738 0.133 0.000 0.631 64 Q HN 1.002 nan 8.270 nan 0.000 0.320 65 S N 1.233 116.912 115.700 -0.035 0.000 2.374 65 S HA -0.194 4.278 4.470 0.004 0.000 0.227 65 S C 1.139 175.651 174.600 -0.147 0.000 1.037 65 S CA 1.568 59.695 58.200 -0.122 0.000 1.024 65 S CB 0.022 63.157 63.200 -0.108 0.000 0.861 65 S HN 0.638 nan 8.310 nan 0.000 0.456 66 N N 1.144 119.789 118.700 -0.091 0.000 2.331 66 N HA -0.004 4.738 4.740 0.004 0.000 0.180 66 N C 1.616 177.017 175.510 -0.182 0.000 1.019 66 N CA 1.488 54.470 53.050 -0.113 0.000 0.881 66 N CB -0.730 37.737 38.487 -0.035 0.000 0.972 66 N HN 0.506 nan 8.380 nan 0.000 0.435 67 T N 1.745 116.226 114.554 -0.121 0.000 2.777 67 T HA 0.076 4.429 4.350 0.004 0.000 0.266 67 T C 2.130 176.719 174.700 -0.186 0.000 1.040 67 T CA 0.502 62.537 62.100 -0.109 0.000 1.141 67 T CB 0.019 68.874 68.868 -0.020 0.000 0.868 67 T HN 0.154 nan 8.240 nan 0.000 0.444 68 I N 0.700 121.113 120.570 -0.262 0.000 2.226 68 I HA -0.123 4.049 4.170 0.004 0.000 0.245 68 I C 2.250 178.080 176.117 -0.479 0.000 1.100 68 I CA 1.129 62.159 61.300 -0.450 0.000 1.374 68 I CB -0.408 37.199 38.000 -0.655 0.000 1.057 68 I HN 0.183 nan 8.210 nan 0.000 0.413 69 L N 0.218 121.171 121.223 -0.451 0.000 2.017 69 L HA -0.211 4.131 4.340 0.004 0.000 0.208 69 L C 2.817 179.202 176.870 -0.807 0.000 1.073 69 L CA 1.533 56.069 54.840 -0.506 0.000 0.745 69 L CB -0.529 41.325 42.059 -0.342 0.000 0.894 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 R N -1.357 118.598 120.500 -0.909 0.000 2.092 70 R HA -0.199 4.143 4.340 0.004 0.000 0.231 70 R C 2.295 178.397 176.300 -0.330 0.000 1.119 70 R CA 1.372 56.910 56.100 -0.936 0.000 0.970 70 R CB -0.464 29.536 30.300 -0.501 0.000 0.864 70 R HN 0.391 nan 8.270 nan 0.000 0.440 71 H N 1.037 119.925 119.070 -0.303 0.000 2.293 71 H HA -0.043 4.515 4.556 0.004 0.000 0.300 71 H C 1.876 177.119 175.328 -0.143 0.000 1.082 71 H CA 1.656 57.610 56.048 -0.157 0.000 1.308 71 H CB -0.231 29.444 29.762 -0.145 0.000 1.375 71 H HN 0.039 nan 8.280 nan 0.000 0.495 72 L N -0.512 120.491 121.223 -0.366 0.000 2.083 72 L HA -0.063 4.279 4.340 0.004 0.000 0.209 72 L C 2.818 179.549 176.870 -0.232 0.000 1.083 72 L CA 0.999 55.615 54.840 -0.373 0.000 0.752 72 L CB -0.812 40.986 42.059 -0.434 0.000 0.899 72 L HN 0.505 nan 8.230 nan 0.000 0.433 73 G N 1.088 109.764 108.800 -0.206 0.000 2.459 73 G HA2 -0.285 3.678 3.960 0.004 0.000 0.217 73 G HA3 -0.285 3.678 3.960 0.004 0.000 0.217 73 G C 1.687 176.675 174.900 0.147 0.000 1.183 73 G CA 0.999 46.104 45.100 0.008 0.000 0.776 73 G HN 0.480 nan 8.290 nan 0.000 0.552 74 R N 0.209 120.811 120.500 0.171 0.000 2.090 74 R HA 0.004 4.346 4.340 0.004 0.000 0.228 74 R C 2.437 178.744 176.300 0.012 0.000 1.110 74 R CA 1.995 58.185 56.100 0.151 0.000 0.973 74 R CB -1.195 29.173 30.300 0.113 0.000 0.869 74 R HN 0.360 nan 8.270 nan 0.000 0.440 75 T N -1.209 113.286 114.554 -0.098 0.000 2.995 75 T HA 0.042 4.394 4.350 0.004 0.000 0.269 75 T C 1.487 176.161 174.700 -0.044 0.000 1.091 75 T CA 0.448 62.487 62.100 -0.100 0.000 1.128 75 T CB 0.090 68.833 68.868 -0.209 0.000 0.891 75 T HN 0.102 nan 8.240 nan 0.000 0.492 76 L N 0.930 122.129 121.223 -0.041 0.000 2.640 76 L HA 0.518 4.860 4.340 0.004 0.000 0.230 76 L C 1.716 178.591 176.870 0.010 0.000 1.123 76 L CA 0.381 55.213 54.840 -0.013 0.000 0.900 76 L CB -0.432 41.605 42.059 -0.037 0.000 1.146 76 L HN 0.601 nan 8.230 nan 0.000 0.484 77 G N 0.409 109.228 108.800 0.032 0.000 2.212 77 G HA2 -0.241 3.721 3.960 0.004 0.000 0.255 77 G HA3 -0.241 3.721 3.960 0.004 0.000 0.255 77 G C 0.085 175.019 174.900 0.056 0.000 1.062 77 G CA 0.072 45.199 45.100 0.046 0.000 0.815 77 G HN 0.130 nan 8.290 nan 0.000 0.497 78 L N -0.155 121.128 121.223 0.099 0.000 3.100 78 L HA 0.486 4.828 4.340 0.004 0.000 0.259 78 L C 0.030 177.016 176.870 0.193 0.000 1.316 78 L CA -1.039 53.857 54.840 0.094 0.000 0.992 78 L CB -0.273 41.850 42.059 0.106 0.000 1.390 78 L HN 0.320 nan 8.230 nan 0.000 0.550 79 Y N 0.105 120.452 120.300 0.078 0.000 2.720 79 Y HA 0.564 5.116 4.550 0.004 0.000 0.264 79 Y C 0.851 176.773 175.900 0.038 0.000 0.989 79 Y CA -0.615 57.559 58.100 0.123 0.000 1.100 79 Y CB 0.630 39.198 38.460 0.181 0.000 1.196 79 Y HN 0.334 nan 8.280 nan 0.000 0.631 80 G N 1.574 110.476 108.800 0.170 0.000 2.781 80 G HA2 -0.282 3.681 3.960 0.004 0.000 0.683 80 G HA3 -0.282 3.681 3.960 0.004 0.000 0.683 80 G C 0.617 175.551 174.900 0.058 0.000 1.390 80 G CA -0.111 45.044 45.100 0.092 0.000 0.850 80 G HN 0.508 nan 8.290 nan 0.000 0.557 81 K N -0.472 119.947 120.400 0.032 0.000 2.323 81 K HA 0.320 4.642 4.320 0.004 0.000 0.197 81 K C 0.572 177.179 176.600 0.013 0.000 1.043 81 K CA 1.454 57.753 56.287 0.019 0.000 0.997 81 K CB 0.252 32.761 32.500 0.015 0.000 0.807 81 K HN 0.853 nan 8.250 nan 0.000 0.497 82 D N -1.058 119.349 120.400 0.012 0.000 2.759 82 D HA 0.023 4.665 4.640 0.004 0.000 0.321 82 D C 0.376 176.673 176.300 -0.005 0.000 1.267 82 D CA -0.821 53.179 54.000 0.000 0.000 0.933 82 D CB 0.577 41.378 40.800 0.002 0.000 1.431 82 D HN -0.114 nan 8.370 nan 0.000 0.504 83 Q N -0.798 118.993 119.800 -0.015 0.000 2.135 83 Q HA -0.244 4.098 4.340 0.004 0.000 0.204 83 Q C 1.793 177.793 176.000 -0.000 0.000 0.981 83 Q CA 1.786 57.576 55.803 -0.021 0.000 0.856 83 Q CB -0.058 28.666 28.738 -0.022 0.000 0.902 83 Q HN 0.612 nan 8.270 nan 0.000 0.425 84 Q N 0.936 120.739 119.800 0.007 0.000 2.050 84 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 84 Q C 1.718 177.733 176.000 0.026 0.000 0.980 84 Q CA 1.282 57.093 55.803 0.014 0.000 0.840 84 Q CB 0.153 28.897 28.738 0.010 0.000 0.898 84 Q HN 0.362 nan 8.270 nan 0.000 0.424 85 E N -0.118 120.100 120.200 0.029 0.000 2.110 85 E HA -0.189 4.163 4.350 0.004 0.000 0.193 85 E C 1.927 178.574 176.600 0.079 0.000 0.988 85 E CA 0.788 57.213 56.400 0.041 0.000 0.804 85 E CB -0.113 29.609 29.700 0.036 0.000 0.745 85 E HN 0.499 nan 8.360 nan 0.000 0.458 86 A N 1.593 124.472 122.820 0.098 0.000 1.908 86 A HA -0.145 4.177 4.320 0.004 0.000 0.218 86 A C 2.397 180.110 177.584 0.215 0.000 1.181 86 A CA 1.754 53.911 52.037 0.201 0.000 0.627 86 A CB -0.534 18.460 19.000 -0.011 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 A N -0.286 122.598 122.820 0.107 0.000 1.898 87 A HA -0.005 4.317 4.320 0.004 0.000 0.216 87 A C 2.148 179.778 177.584 0.075 0.000 1.181 87 A CA 1.437 53.529 52.037 0.091 0.000 0.620 87 A CB -0.566 18.464 19.000 0.050 0.000 0.819 87 A HN 0.477 nan 8.150 nan 0.000 0.442 88 L N -0.576 120.677 121.223 0.050 0.000 2.093 88 L HA -0.137 4.206 4.340 0.004 0.000 0.208 88 L C 2.473 179.343 176.870 -0.000 0.000 1.085 88 L CA 0.854 55.706 54.840 0.020 0.000 0.755 88 L CB -0.591 41.473 42.059 0.008 0.000 0.904 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 V N -0.225 119.689 119.914 -0.001 0.000 2.343 89 V HA -0.284 3.839 4.120 0.004 0.000 0.247 89 V C 2.136 178.159 176.094 -0.120 0.000 1.051 89 V CA 1.839 64.057 62.300 -0.138 0.000 1.036 89 V CB -0.483 31.218 31.823 -0.204 0.000 0.654 89 V HN 0.426 nan 8.190 nan 0.000 0.451 90 D N -0.600 119.846 120.400 0.077 0.000 2.117 90 D HA -0.200 4.442 4.640 0.004 0.000 0.197 90 D C 2.062 178.410 176.300 0.080 0.000 0.987 90 D CA 1.539 55.627 54.000 0.145 0.000 0.829 90 D CB -0.246 40.682 40.800 0.214 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.369 119.999 119.600 0.051 0.000 2.108 91 M HA -0.175 4.308 4.480 0.004 0.000 0.261 91 M C 1.912 178.231 176.300 0.032 0.000 1.066 91 M CA 1.203 56.522 55.300 0.032 0.000 1.107 91 M CB 0.126 32.732 32.600 0.011 0.000 1.356 91 M HN -0.146 nan 8.290 nan 0.000 0.406 92 V N 0.703 120.628 119.914 0.018 0.000 2.307 92 V HA -0.269 3.853 4.120 0.004 0.000 0.245 92 V C 1.991 178.139 176.094 0.090 0.000 1.045 92 V CA 2.252 64.590 62.300 0.064 0.000 1.024 92 V CB -1.101 30.721 31.823 -0.002 0.000 0.651 92 V HN 0.567 nan 8.190 nan 0.000 0.449 93 N N 0.289 118.997 118.700 0.013 0.000 2.166 93 N HA -0.184 4.558 4.740 0.004 0.000 0.186 93 N C 1.445 177.019 175.510 0.106 0.000 1.019 93 N CA 1.535 54.620 53.050 0.058 0.000 0.856 93 N CB -0.173 38.395 38.487 0.136 0.000 0.993 93 N HN 0.437 nan 8.380 nan 0.000 0.426 94 D N -1.006 119.456 120.400 0.103 0.000 2.144 94 D HA -0.040 4.603 4.640 0.004 0.000 0.200 94 D C 1.860 178.225 176.300 0.108 0.000 0.978 94 D CA 1.201 55.258 54.000 0.095 0.000 0.833 94 D CB -0.789 40.056 40.800 0.075 0.000 0.961 94 D HN 0.423 nan 8.370 nan 0.000 0.470 95 G N 0.558 109.439 108.800 0.134 0.000 2.418 95 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 95 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 95 G C 1.845 176.949 174.900 0.340 0.000 1.158 95 G CA 0.657 45.870 45.100 0.189 0.000 0.771 95 G HN 0.229 nan 8.290 nan 0.000 0.545 96 V N 0.936 121.017 119.914 0.278 0.000 2.295 96 V HA -0.162 3.961 4.120 0.004 0.000 0.246 96 V C 2.681 178.833 176.094 0.098 0.000 1.049 96 V CA 2.327 64.679 62.300 0.088 0.000 1.024 96 V CB -0.302 31.491 31.823 -0.051 0.000 0.648 96 V HN 0.500 nan 8.190 nan 0.000 0.447 97 E N 0.716 120.978 120.200 0.103 0.000 2.085 97 E HA -0.243 4.109 4.350 0.004 0.000 0.194 97 E C 1.759 178.429 176.600 0.116 0.000 0.994 97 E CA 1.851 58.309 56.400 0.097 0.000 0.801 97 E CB -0.406 29.344 29.700 0.084 0.000 0.743 97 E HN 0.593 nan 8.360 nan 0.000 0.453 98 D N -0.261 120.211 120.400 0.121 0.000 2.104 98 D HA -0.159 4.483 4.640 0.004 0.000 0.194 98 D C 1.858 178.251 176.300 0.155 0.000 0.994 98 D CA 1.095 55.167 54.000 0.119 0.000 0.830 98 D CB -0.392 40.465 40.800 0.096 0.000 0.959 98 D HN 0.229 nan 8.370 nan 0.000 0.452 99 L N 0.813 122.144 121.223 0.180 0.000 2.093 99 L HA -0.029 4.313 4.340 0.004 0.000 0.208 99 L C 2.193 179.243 176.870 0.299 0.000 1.085 99 L CA 1.427 56.400 54.840 0.221 0.000 0.755 99 L CB -0.401 41.771 42.059 0.188 0.000 0.904 99 L HN -0.123 nan 8.230 nan 0.000 0.435 100 R N -1.466 119.171 120.500 0.228 0.000 2.096 100 R HA -0.179 4.163 4.340 0.004 0.000 0.235 100 R C 2.310 178.786 176.300 0.294 0.000 1.127 100 R CA 1.831 58.078 56.100 0.246 0.000 0.968 100 R CB -0.566 29.820 30.300 0.144 0.000 0.861 100 R HN 0.497 nan 8.270 nan 0.000 0.440 101 C N 0.682 120.116 119.300 0.224 0.000 2.429 101 C HA -0.024 4.439 4.460 0.004 0.000 0.277 101 C C 2.365 177.491 174.990 0.226 0.000 1.262 101 C CA 0.803 59.939 59.018 0.195 0.000 1.733 101 C CB -0.560 27.264 27.740 0.139 0.000 2.010 101 C HN 0.512 nan 8.230 nan 0.000 0.483 102 K N -0.461 120.106 120.400 0.278 0.000 2.097 102 K HA -0.165 4.157 4.320 0.004 0.000 0.205 102 K C 1.932 178.751 176.600 0.365 0.000 1.050 102 K CA 1.532 58.021 56.287 0.338 0.000 0.938 102 K CB -0.383 32.356 32.500 0.398 0.000 0.718 102 K HN 0.657 nan 8.250 nan 0.000 0.442 103 Y N 1.752 122.217 120.300 0.274 0.000 2.145 103 Y HA -0.202 4.351 4.550 0.004 0.000 0.286 103 Y C 1.882 177.779 175.900 -0.006 0.000 1.145 103 Y CA 1.383 59.512 58.100 0.048 0.000 1.148 103 Y CB -0.167 38.370 38.460 0.128 0.000 0.981 103 Y HN -0.084 nan 8.280 nan 0.000 0.507 104 I N -0.701 120.006 120.570 0.229 0.000 2.208 104 I HA -0.346 3.827 4.170 0.004 0.000 0.245 104 I C 2.810 179.016 176.117 0.149 0.000 1.097 104 I CA 1.697 63.129 61.300 0.220 0.000 1.363 104 I CB -0.639 37.541 38.000 0.300 0.000 1.051 104 I HN 0.267 nan 8.210 nan 0.000 0.413 105 S N 0.838 116.603 115.700 0.108 0.000 2.359 105 S HA -0.213 4.260 4.470 0.004 0.000 0.224 105 S C 1.997 176.600 174.600 0.004 0.000 1.035 105 S CA 1.581 59.829 58.200 0.081 0.000 1.018 105 S CB -0.352 62.904 63.200 0.094 0.000 0.876 105 S HN 0.334 nan 8.310 nan 0.000 0.448 106 L N 1.908 123.060 121.223 -0.119 0.000 1.970 106 L HA -0.051 4.291 4.340 0.004 0.000 0.212 106 L C 2.110 178.871 176.870 -0.181 0.000 1.071 106 L CA 1.840 56.542 54.840 -0.230 0.000 0.751 106 L CB -0.731 40.978 42.059 -0.583 0.000 0.889 106 L HN 0.296 nan 8.230 nan 0.000 0.432 107 I N -0.822 119.541 120.570 -0.345 0.000 2.151 107 I HA -0.339 3.833 4.170 0.004 0.000 0.243 107 I C 2.412 178.282 176.117 -0.412 0.000 1.080 107 I CA 1.930 62.974 61.300 -0.427 0.000 1.339 107 I CB -1.393 36.130 38.000 -0.795 0.000 1.039 107 I HN 0.356 nan 8.210 nan 0.000 0.409 108 Y N 0.199 120.428 120.300 -0.118 0.000 2.497 108 Y HA -0.024 4.529 4.550 0.004 0.000 0.265 108 Y C 2.360 178.231 175.900 -0.048 0.000 1.111 108 Y CA 1.044 59.094 58.100 -0.083 0.000 1.288 108 Y CB -0.125 38.292 38.460 -0.071 0.000 1.082 108 Y HN 0.282 nan 8.280 nan 0.000 0.536 109 T N -4.621 109.991 114.554 0.098 0.000 2.986 109 T HA 0.219 4.571 4.350 0.004 0.000 0.264 109 T C 0.447 175.170 174.700 0.039 0.000 0.964 109 T CA 0.185 62.324 62.100 0.065 0.000 0.895 109 T CB -0.020 68.885 68.868 0.063 0.000 1.163 109 T HN 0.065 nan 8.240 nan 0.000 0.517 110 N N 0.049 118.765 118.700 0.027 0.000 2.570 110 N HA 0.221 4.964 4.740 0.004 0.000 0.261 110 N C -0.308 175.199 175.510 -0.005 0.000 1.540 110 N CA -0.500 52.559 53.050 0.015 0.000 0.959 110 N CB -0.170 38.322 38.487 0.009 0.000 1.449 110 N HN 0.233 nan 8.380 nan 0.000 0.519 111 Y N 1.004 121.237 120.300 -0.112 0.000 2.089 111 Y HA -0.099 4.453 4.550 0.003 0.000 0.282 111 Y C 1.660 177.506 175.900 -0.091 0.000 1.139 111 Y CA 2.045 60.059 58.100 -0.142 0.000 1.123 111 Y CB 0.331 38.684 38.460 -0.178 0.000 0.980 111 Y HN 0.204 nan 8.280 nan 0.000 0.493 112 E N 0.209 120.458 120.200 0.081 0.000 2.031 112 E HA -0.184 4.168 4.350 0.004 0.000 0.193 112 E C 2.266 178.836 176.600 -0.051 0.000 0.994 112 E CA 1.667 58.080 56.400 0.020 0.000 0.800 112 E CB -0.666 29.070 29.700 0.060 0.000 0.752 112 E HN 0.527 nan 8.360 nan 0.000 0.447 113 A N -0.071 122.730 122.820 -0.031 0.000 2.021 113 A HA 0.135 4.457 4.320 0.004 0.000 0.216 113 A C 2.220 179.779 177.584 -0.041 0.000 1.163 113 A CA 1.306 53.326 52.037 -0.028 0.000 0.676 113 A CB -0.437 18.558 19.000 -0.007 0.000 0.818 113 A HN 0.310 nan 8.150 nan 0.000 0.453 114 G N -0.793 107.968 108.800 -0.064 0.000 2.887 114 G HA2 0.027 3.990 3.960 0.004 0.000 0.211 114 G HA3 0.027 3.990 3.960 0.004 0.000 0.211 114 G C 1.358 176.215 174.900 -0.073 0.000 1.152 114 G CA 0.666 45.738 45.100 -0.046 0.000 0.769 114 G HN 0.511 nan 8.290 nan 0.000 0.541 115 K N 0.847 121.119 120.400 -0.213 0.000 2.009 115 K HA -0.155 4.167 4.320 0.004 0.000 0.210 115 K C 1.848 178.412 176.600 -0.060 0.000 1.049 115 K CA 1.839 57.972 56.287 -0.256 0.000 0.929 115 K CB -0.074 32.101 32.500 -0.542 0.000 0.714 115 K HN 0.066 nan 8.250 nan 0.000 0.440 116 D N 0.987 121.355 120.400 -0.054 0.000 2.104 116 D HA -0.172 4.471 4.640 0.004 0.000 0.194 116 D C 1.644 177.964 176.300 0.034 0.000 0.994 116 D CA 1.348 55.345 54.000 -0.004 0.000 0.830 116 D CB -0.444 40.349 40.800 -0.012 0.000 0.959 116 D HN 0.295 nan 8.370 nan 0.000 0.452 117 D N -0.666 119.758 120.400 0.038 0.000 2.117 117 D HA -0.158 4.485 4.640 0.004 0.000 0.197 117 D C 1.950 178.298 176.300 0.079 0.000 0.987 117 D CA 0.589 54.618 54.000 0.049 0.000 0.829 117 D CB -0.501 40.326 40.800 0.045 0.000 0.961 117 D HN 0.291 nan 8.370 nan 0.000 0.460 118 Y N 1.447 121.742 120.300 -0.009 0.000 2.128 118 Y HA -0.244 4.308 4.550 0.003 0.000 0.284 118 Y C 2.269 178.198 175.900 0.048 0.000 1.154 118 Y CA 1.279 59.392 58.100 0.021 0.000 1.149 118 Y CB -0.282 38.179 38.460 0.002 0.000 0.976 118 Y HN -0.205 nan 8.280 nan 0.000 0.505 119 V N 0.566 120.613 119.914 0.222 0.000 2.407 119 V HA -0.316 3.807 4.120 0.004 0.000 0.248 119 V C 2.177 178.309 176.094 0.063 0.000 1.055 119 V CA 2.266 64.660 62.300 0.156 0.000 1.049 119 V CB -0.565 31.338 31.823 0.134 0.000 0.662 119 V HN 0.349 nan 8.190 nan 0.000 0.455 120 K N 0.257 120.680 120.400 0.040 0.000 2.097 120 K HA -0.071 4.251 4.320 0.004 0.000 0.206 120 K C 2.119 178.716 176.600 -0.005 0.000 1.049 120 K CA 1.432 57.731 56.287 0.020 0.000 0.933 120 K CB -0.303 32.207 32.500 0.016 0.000 0.717 120 K HN 0.487 nan 8.250 nan 0.000 0.442 121 A N 1.059 123.849 122.820 -0.049 0.000 2.123 121 A HA 0.019 4.341 4.320 0.004 0.000 0.214 121 A C 1.904 179.413 177.584 -0.124 0.000 1.152 121 A CA 0.306 52.289 52.037 -0.089 0.000 0.728 121 A CB -0.311 18.613 19.000 -0.126 0.000 0.814 121 A HN 0.179 nan 8.150 nan 0.000 0.464 122 L N -0.020 121.124 121.223 -0.131 0.000 1.990 122 L HA -0.160 4.182 4.340 0.004 0.000 0.213 122 L C -0.527 176.334 176.870 -0.015 0.000 1.072 122 L CA 2.181 56.959 54.840 -0.104 0.000 0.755 122 L CB -1.176 40.896 42.059 0.021 0.000 0.889 122 L HN 0.237 nan 8.230 nan 0.000 0.432 123 P HA -0.158 nan 4.420 nan 0.000 0.216 123 P C 1.412 178.812 177.300 0.167 0.000 1.153 123 P CA 1.785 65.042 63.100 0.261 0.000 0.858 123 P CB -0.242 31.590 31.700 0.220 0.000 0.789 124 G N -0.644 108.187 108.800 0.052 0.000 2.422 124 G HA2 -0.223 3.739 3.960 0.004 0.000 0.218 124 G HA3 -0.223 3.739 3.960 0.004 0.000 0.218 124 G C 1.521 176.385 174.900 -0.061 0.000 1.140 124 G CA 0.509 45.611 45.100 0.003 0.000 0.775 124 G HN 0.230 nan 8.290 nan 0.000 0.545 125 Q N -0.215 119.531 119.800 -0.090 0.000 2.269 125 Q HA 0.203 4.545 4.340 0.004 0.000 0.201 125 Q C 2.602 178.529 176.000 -0.122 0.000 0.946 125 Q CA 0.428 56.165 55.803 -0.111 0.000 0.877 125 Q CB -0.025 28.640 28.738 -0.122 0.000 0.963 125 Q HN 0.491 nan 8.270 nan 0.000 0.472 126 L N 0.209 121.308 121.223 -0.205 0.000 2.249 126 L HA -0.002 4.340 4.340 0.004 0.000 0.207 126 L C 2.440 179.014 176.870 -0.493 0.000 1.090 126 L CA 0.430 55.066 54.840 -0.339 0.000 0.802 126 L CB -0.266 41.372 42.059 -0.701 0.000 0.947 126 L HN 0.123 nan 8.230 nan 0.000 0.453 127 K N 0.933 121.094 120.400 -0.399 0.000 2.089 127 K HA -0.220 4.102 4.320 0.004 0.000 0.210 127 K C -0.552 175.928 176.600 -0.200 0.000 1.048 127 K CA 1.843 58.042 56.287 -0.146 0.000 0.926 127 K CB -0.787 31.762 32.500 0.083 0.000 0.714 127 K HN 0.147 nan 8.250 nan 0.000 0.448 128 P HA -0.152 nan 4.420 nan 0.000 0.216 128 P C 0.713 177.709 177.300 -0.507 0.000 1.150 128 P CA 1.355 64.177 63.100 -0.462 0.000 0.843 128 P CB -0.030 31.259 31.700 -0.685 0.000 0.787 129 F N -0.616 119.211 119.950 -0.204 0.000 2.259 129 F HA -0.057 4.472 4.527 0.003 0.000 0.298 129 F C 2.415 178.082 175.800 -0.222 0.000 1.088 129 F CA 0.964 58.828 58.000 -0.227 0.000 1.358 129 F CB -1.175 37.665 39.000 -0.266 0.000 1.040 129 F HN -0.066 nan 8.300 nan 0.000 0.505 130 E N 0.336 120.499 120.200 -0.061 0.000 2.072 130 E HA -0.144 4.208 4.350 0.004 0.000 0.191 130 E C 2.046 178.635 176.600 -0.019 0.000 0.985 130 E CA 1.963 58.359 56.400 -0.007 0.000 0.801 130 E CB -0.474 29.316 29.700 0.150 0.000 0.750 130 E HN 0.217 nan 8.360 nan 0.000 0.452 131 T N 0.746 115.269 114.554 -0.051 0.000 2.708 131 T HA -0.100 4.252 4.350 0.004 0.000 0.266 131 T C 1.817 176.475 174.700 -0.070 0.000 1.037 131 T CA 1.295 63.361 62.100 -0.057 0.000 1.146 131 T CB -0.299 68.518 68.868 -0.084 0.000 0.865 131 T HN 0.116 nan 8.240 nan 0.000 0.435 132 L N 0.364 121.530 121.223 -0.095 0.000 2.042 132 L HA -0.103 4.239 4.340 0.004 0.000 0.210 132 L C 2.483 179.308 176.870 -0.074 0.000 1.076 132 L CA 1.222 56.013 54.840 -0.081 0.000 0.749 132 L CB -0.541 41.476 42.059 -0.069 0.000 0.893 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 L N -0.752 120.414 121.223 -0.095 0.000 2.017 133 L HA -0.208 4.135 4.340 0.004 0.000 0.208 133 L C 2.872 179.707 176.870 -0.057 0.000 1.073 133 L CA 1.644 56.421 54.840 -0.105 0.000 0.745 133 L CB -0.608 41.360 42.059 -0.152 0.000 0.894 133 L HN 0.411 nan 8.230 nan 0.000 0.432 134 S N -0.861 114.816 115.700 -0.040 0.000 2.399 134 S HA -0.252 4.220 4.470 0.004 0.000 0.231 134 S C 1.797 176.383 174.600 -0.024 0.000 1.022 134 S CA 1.052 59.238 58.200 -0.024 0.000 0.983 134 S CB -0.411 62.782 63.200 -0.012 0.000 0.803 134 S HN 0.494 nan 8.310 nan 0.000 0.480 135 Q N 0.950 120.732 119.800 -0.030 0.000 2.311 135 Q HA 0.130 4.472 4.340 0.004 0.000 0.203 135 Q C 0.546 176.534 176.000 -0.020 0.000 0.954 135 Q CA 0.554 56.342 55.803 -0.026 0.000 0.885 135 Q CB -0.244 28.475 28.738 -0.032 0.000 0.963 135 Q HN 0.512 nan 8.270 nan 0.000 0.471 136 N N 1.521 120.207 118.700 -0.022 0.000 3.298 136 N HA -0.001 4.741 4.740 0.004 0.000 0.292 136 N C -1.047 174.458 175.510 -0.008 0.000 1.271 136 N CA 0.134 53.177 53.050 -0.012 0.000 1.184 136 N CB -0.262 38.220 38.487 -0.009 0.000 1.452 136 N HN 0.073 nan 8.380 nan 0.000 0.534 137 Q N 0.135 119.931 119.800 -0.008 0.000 2.435 137 Q HA -0.236 4.106 4.340 0.004 0.000 0.312 137 Q C 0.794 176.787 176.000 -0.011 0.000 1.333 137 Q CA 0.744 56.543 55.803 -0.006 0.000 0.883 137 Q CB -1.774 26.963 28.738 -0.000 0.000 1.170 137 Q HN 0.768 nan 8.270 nan 0.000 0.443 138 G N -1.939 106.852 108.800 -0.014 0.000 2.195 138 G HA2 -0.179 3.783 3.960 0.004 0.000 0.246 138 G HA3 -0.179 3.783 3.960 0.004 0.000 0.246 138 G C 0.661 175.549 174.900 -0.020 0.000 0.984 138 G CA 0.364 45.455 45.100 -0.015 0.000 0.633 138 G HN 1.675 nan 8.290 nan 0.000 0.525 139 G N -0.444 108.340 108.800 -0.027 0.000 2.221 139 G HA2 -0.236 3.726 3.960 0.004 0.000 0.265 139 G HA3 -0.236 3.726 3.960 0.004 0.000 0.265 139 G C 0.915 175.796 174.900 -0.031 0.000 1.041 139 G CA 1.351 46.428 45.100 -0.038 0.000 0.807 139 G HN 0.823 nan 8.290 nan 0.000 0.502 140 K N -0.295 120.078 120.400 -0.044 0.000 2.400 140 K HA 0.119 4.442 4.320 0.004 0.000 0.194 140 K C 2.187 178.700 176.600 -0.145 0.000 1.033 140 K CA 1.571 57.818 56.287 -0.066 0.000 1.021 140 K CB 0.064 32.532 32.500 -0.053 0.000 0.808 140 K HN 0.756 nan 8.250 nan 0.000 0.505 141 T N -2.668 111.772 114.554 -0.189 0.000 3.257 141 T HA 0.333 4.686 4.350 0.004 0.000 0.176 141 T C 0.499 174.788 174.700 -0.685 0.000 0.892 141 T CA -0.300 61.500 62.100 -0.500 0.000 1.147 141 T CB -0.043 68.617 68.868 -0.346 0.000 1.840 141 T HN -0.117 nan 8.240 nan 0.000 0.375 142 F N -0.565 119.427 119.950 0.071 0.000 2.661 142 F HA 0.675 5.204 4.527 0.004 0.000 0.347 142 F C 1.170 177.002 175.800 0.053 0.000 1.086 142 F CA -1.519 56.549 58.000 0.113 0.000 1.016 142 F CB 0.767 39.777 39.000 0.017 0.000 1.368 142 F HN 0.094 nan 8.300 nan 0.000 0.505 143 I N 0.463 121.173 120.570 0.233 0.000 2.394 143 I HA 0.016 4.189 4.170 0.004 0.000 0.251 143 I C 0.011 176.133 176.117 0.009 0.000 1.136 143 I CA 1.285 62.584 61.300 -0.002 0.000 1.425 143 I CB 0.024 37.985 38.000 -0.066 0.000 1.079 143 I HN 0.106 nan 8.210 nan 0.000 0.425 144 V N 0.826 120.767 119.914 0.045 0.000 2.569 144 V HA 0.704 4.826 4.120 0.004 0.000 0.301 144 V C 0.357 176.485 176.094 0.055 0.000 1.044 144 V CA -0.327 61.985 62.300 0.019 0.000 0.874 144 V CB 0.594 32.401 31.823 -0.027 0.000 1.002 144 V HN 0.580 nan 8.190 nan 0.000 0.424 145 G N 5.036 113.870 108.800 0.056 0.000 2.601 145 G HA2 -0.203 3.760 3.960 0.004 0.000 0.261 145 G HA3 -0.203 3.760 3.960 0.004 0.000 0.261 145 G C 0.004 174.991 174.900 0.145 0.000 1.289 145 G CA 0.470 45.613 45.100 0.071 0.000 0.920 145 G HN 1.178 nan 8.290 nan 0.000 0.571 146 D N -0.069 120.421 120.400 0.150 0.000 2.501 146 D HA 0.289 4.931 4.640 0.004 0.000 0.226 146 D C 0.796 177.284 176.300 0.313 0.000 1.198 146 D CA 0.706 54.861 54.000 0.259 0.000 0.830 146 D CB -0.030 40.859 40.800 0.149 0.000 1.014 146 D HN 1.016 nan 8.370 nan 0.000 0.496 147 Q N -0.625 119.217 119.800 0.069 0.000 2.389 147 Q HA 0.423 4.765 4.340 0.004 0.000 0.277 147 Q C -0.754 174.748 176.000 -0.830 0.000 1.082 147 Q CA -1.122 54.472 55.803 -0.347 0.000 0.810 147 Q CB 1.971 30.612 28.738 -0.162 0.000 1.374 147 Q HN 0.119 nan 8.270 nan 0.000 0.422 148 I N 2.333 122.062 120.570 -1.402 0.000 2.754 148 I HA 0.128 4.300 4.170 0.004 0.000 0.285 148 I C -0.354 175.496 176.117 -0.445 0.000 1.166 148 I CA 0.534 61.174 61.300 -1.100 0.000 1.417 148 I CB 0.757 38.212 38.000 -0.908 0.000 1.382 148 I HN 0.953 nan 8.210 nan 0.000 0.588 149 S N 4.933 120.434 115.700 -0.331 0.000 2.661 149 S HA 0.343 4.815 4.470 0.004 0.000 0.285 149 S C 0.493 175.001 174.600 -0.154 0.000 1.138 149 S CA -0.691 57.377 58.200 -0.221 0.000 0.855 149 S CB 1.134 64.139 63.200 -0.325 0.000 1.136 149 S HN 0.648 nan 8.310 nan 0.000 0.484 150 F N 0.236 120.145 119.950 -0.068 0.000 2.250 150 F HA 0.182 4.711 4.527 0.004 0.000 0.301 150 F C 2.175 177.967 175.800 -0.012 0.000 1.077 150 F CA 0.804 58.806 58.000 0.004 0.000 1.348 150 F CB -1.083 37.811 39.000 -0.177 0.000 1.040 150 F HN 0.654 nan 8.300 nan 0.000 0.509 151 A N 0.719 123.082 122.820 -0.763 0.000 1.972 151 A HA -0.163 4.159 4.320 0.004 0.000 0.219 151 A C 2.035 179.507 177.584 -0.187 0.000 1.169 151 A CA 1.769 53.524 52.037 -0.470 0.000 0.635 151 A CB -0.942 17.723 19.000 -0.559 0.000 0.810 151 A HN 0.498 nan 8.150 nan 0.000 0.446 152 D N -1.132 119.150 120.400 -0.196 0.000 2.117 152 D HA -0.154 4.488 4.640 0.004 0.000 0.197 152 D C 1.640 177.839 176.300 -0.168 0.000 0.987 152 D CA 1.491 55.413 54.000 -0.129 0.000 0.829 152 D CB -0.260 40.387 40.800 -0.254 0.000 0.961 152 D HN 0.622 nan 8.370 nan 0.000 0.460 153 Y N 1.068 121.344 120.300 -0.040 0.000 2.242 153 Y HA -0.127 4.425 4.550 0.004 0.000 0.291 153 Y C 2.289 178.168 175.900 -0.036 0.000 1.137 153 Y CA 0.732 58.804 58.100 -0.046 0.000 1.181 153 Y CB -0.536 37.882 38.460 -0.071 0.000 0.989 153 Y HN -0.062 nan 8.280 nan 0.000 0.527 154 N N 0.440 119.207 118.700 0.112 0.000 2.142 154 N HA -0.140 4.602 4.740 0.004 0.000 0.186 154 N C 1.799 177.292 175.510 -0.029 0.000 1.023 154 N CA 0.897 53.973 53.050 0.044 0.000 0.852 154 N CB -0.434 38.084 38.487 0.052 0.000 0.998 154 N HN 0.298 nan 8.380 nan 0.000 0.424 155 L N 0.435 121.617 121.223 -0.068 0.000 2.056 155 L HA -0.002 4.340 4.340 0.004 0.000 0.207 155 L C 2.100 178.933 176.870 -0.062 0.000 1.078 155 L CA 1.263 56.005 54.840 -0.164 0.000 0.749 155 L CB -1.104 40.849 42.059 -0.177 0.000 0.901 155 L HN 0.229 nan 8.230 nan 0.000 0.433 156 L N -0.004 121.235 121.223 0.027 0.000 2.013 156 L HA -0.268 4.074 4.340 0.004 0.000 0.212 156 L C 2.193 179.075 176.870 0.019 0.000 1.073 156 L CA 2.445 57.296 54.840 0.018 0.000 0.753 156 L CB -1.106 40.923 42.059 -0.051 0.000 0.890 156 L HN 0.537 nan 8.230 nan 0.000 0.432 157 D N -1.163 119.257 120.400 0.033 0.000 2.117 157 D HA -0.247 4.396 4.640 0.004 0.000 0.197 157 D C 2.170 178.469 176.300 -0.002 0.000 0.987 157 D CA 1.477 55.505 54.000 0.046 0.000 0.829 157 D CB -0.187 40.650 40.800 0.061 0.000 0.961 157 D HN 0.318 nan 8.370 nan 0.000 0.460 158 L N 0.079 121.276 121.223 -0.043 0.000 2.042 158 L HA -0.104 4.238 4.340 0.004 0.000 0.210 158 L C 2.148 179.040 176.870 0.035 0.000 1.076 158 L CA 1.517 56.327 54.840 -0.051 0.000 0.749 158 L CB -0.415 41.546 42.059 -0.163 0.000 0.893 158 L HN 0.202 nan 8.230 nan 0.000 0.432 159 L N -1.612 119.593 121.223 -0.029 0.000 2.056 159 L HA -0.215 4.128 4.340 0.004 0.000 0.207 159 L C 2.487 179.403 176.870 0.076 0.000 1.078 159 L CA 1.116 55.962 54.840 0.011 0.000 0.749 159 L CB -0.603 41.459 42.059 0.005 0.000 0.901 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 L N 0.318 121.576 121.223 0.059 0.000 1.989 160 L HA -0.242 4.100 4.340 0.004 0.000 0.211 160 L C 2.608 179.518 176.870 0.067 0.000 1.071 160 L CA 1.701 56.584 54.840 0.073 0.000 0.749 160 L CB -0.602 41.510 42.059 0.088 0.000 0.890 160 L HN 0.348 nan 8.230 nan 0.000 0.431 161 I N -3.292 117.286 120.570 0.013 0.000 2.493 161 I HA -0.253 3.919 4.170 0.004 0.000 0.254 161 I C 2.152 178.234 176.117 -0.058 0.000 1.160 161 I CA 1.521 62.781 61.300 -0.067 0.000 1.445 161 I CB -0.680 37.151 38.000 -0.281 0.000 1.086 161 I HN 0.221 nan 8.210 nan 0.000 0.433 162 H N 1.059 120.123 119.070 -0.009 0.000 2.470 162 H HA 0.042 4.600 4.556 0.004 0.000 0.289 162 H C 2.112 177.508 175.328 0.114 0.000 1.033 162 H CA 1.128 57.233 56.048 0.096 0.000 1.331 162 H CB 0.108 29.919 29.762 0.082 0.000 1.414 162 H HN 0.322 nan 8.280 nan 0.000 0.545 163 E N 0.176 120.484 120.200 0.180 0.000 2.204 163 E HA -0.088 4.265 4.350 0.004 0.000 0.194 163 E C 2.121 178.790 176.600 0.115 0.000 0.989 163 E CA 0.484 56.968 56.400 0.139 0.000 0.824 163 E CB 0.146 29.912 29.700 0.110 0.000 0.756 163 E HN 0.295 nan 8.360 nan 0.000 0.477 164 V N 1.019 120.995 119.914 0.103 0.000 2.488 164 V HA -0.185 3.937 4.120 0.004 0.000 0.246 164 V C 2.358 178.513 176.094 0.102 0.000 1.046 164 V CA 0.916 63.269 62.300 0.088 0.000 1.053 164 V CB -0.307 31.559 31.823 0.073 0.000 0.679 164 V HN 0.169 nan 8.190 nan 0.000 0.458 165 L N 0.644 121.942 121.223 0.125 0.000 2.056 165 L HA 0.180 4.522 4.340 0.004 0.000 0.207 165 L C 1.223 178.174 176.870 0.135 0.000 1.078 165 L CA 2.083 57.006 54.840 0.138 0.000 0.749 165 L CB -0.319 41.831 42.059 0.152 0.000 0.901 165 L HN 0.232 nan 8.230 nan 0.000 0.433 166 A N -0.458 122.457 122.820 0.157 0.000 2.943 166 A HA 0.597 4.920 4.320 0.004 0.000 0.327 166 A C -2.558 175.104 177.584 0.129 0.000 1.141 166 A CA -1.172 50.952 52.037 0.145 0.000 0.773 166 A CB -0.169 18.941 19.000 0.183 0.000 1.143 166 A HN 0.074 nan 8.150 nan 0.000 0.463 167 P HA 0.212 nan 4.420 nan 0.000 0.261 167 P C 1.228 178.580 177.300 0.086 0.000 1.173 167 P CA 2.364 65.516 63.100 0.087 0.000 0.760 167 P CB 0.675 32.416 31.700 0.068 0.000 0.783 168 G N 2.505 111.358 108.800 0.088 0.000 2.159 168 G HA2 -0.371 3.591 3.960 0.004 0.000 0.256 168 G HA3 -0.371 3.591 3.960 0.004 0.000 0.256 168 G C 1.132 176.097 174.900 0.109 0.000 0.977 168 G CA 0.203 45.353 45.100 0.084 0.000 0.652 168 G HN 0.708 nan 8.290 nan 0.000 0.531 169 C N -1.228 118.157 119.300 0.141 0.000 2.422 169 C HA 0.366 4.829 4.460 0.004 0.000 0.286 169 C C 2.234 177.386 174.990 0.269 0.000 1.412 169 C CA 1.084 60.216 59.018 0.190 0.000 1.786 169 C CB -0.887 26.974 27.740 0.203 0.000 1.835 169 C HN 0.292 nan 8.230 nan 0.000 0.533 170 L N 1.181 122.539 121.223 0.224 0.000 2.592 170 L HA 0.190 4.532 4.340 0.004 0.000 0.227 170 L C 1.772 178.764 176.870 0.203 0.000 1.127 170 L CA 1.092 56.101 54.840 0.281 0.000 0.884 170 L CB -0.777 41.392 42.059 0.184 0.000 1.065 170 L HN 0.225 nan 8.230 nan 0.000 0.457 171 D N 0.385 120.853 120.400 0.113 0.000 2.144 171 D HA -0.116 4.527 4.640 0.004 0.000 0.199 171 D C 2.026 178.298 176.300 -0.047 0.000 0.984 171 D CA 1.438 55.459 54.000 0.035 0.000 0.834 171 D CB 0.168 40.978 40.800 0.017 0.000 0.955 171 D HN 0.294 nan 8.370 nan 0.000 0.465 172 A N -0.577 122.145 122.820 -0.164 0.000 2.238 172 A HA 0.083 4.405 4.320 0.004 0.000 0.208 172 A C 0.037 177.199 177.584 -0.703 0.000 1.177 172 A CA 0.008 51.777 52.037 -0.448 0.000 0.804 172 A CB -0.342 18.291 19.000 -0.611 0.000 0.823 172 A HN 0.060 nan 8.150 nan 0.000 0.482 173 F N -0.952 119.005 119.950 0.011 0.000 2.564 173 F HA 0.350 4.879 4.527 0.004 0.000 0.361 173 F C -2.047 173.760 175.800 0.011 0.000 1.161 173 F CA -2.296 55.709 58.000 0.008 0.000 1.198 173 F CB 1.313 40.322 39.000 0.014 0.000 1.424 173 F HN -0.018 nan 8.300 nan 0.000 0.517 174 P HA -0.223 nan 4.420 nan 0.000 0.215 174 P C 1.890 179.240 177.300 0.083 0.000 1.163 174 P CA 1.298 64.439 63.100 0.068 0.000 0.894 174 P CB 0.383 32.101 31.700 0.030 0.000 0.791 175 L N -1.535 119.738 121.223 0.084 0.000 2.017 175 L HA -0.143 4.199 4.340 0.004 0.000 0.208 175 L C 2.487 179.406 176.870 0.082 0.000 1.073 175 L CA 1.718 56.594 54.840 0.061 0.000 0.745 175 L CB -1.784 40.291 42.059 0.027 0.000 0.894 175 L HN -0.032 nan 8.230 nan 0.000 0.432 176 L N -1.722 119.556 121.223 0.092 0.000 2.083 176 L HA -0.215 4.127 4.340 0.004 0.000 0.209 176 L C 2.708 179.678 176.870 0.167 0.000 1.083 176 L CA 1.325 56.221 54.840 0.093 0.000 0.752 176 L CB -0.574 41.511 42.059 0.044 0.000 0.899 176 L HN 0.287 nan 8.230 nan 0.000 0.433 177 S N -0.283 115.504 115.700 0.145 0.000 2.348 177 S HA -0.194 4.278 4.470 0.004 0.000 0.221 177 S C 2.128 176.785 174.600 0.095 0.000 1.033 177 S CA 1.360 59.630 58.200 0.117 0.000 1.010 177 S CB -0.107 63.154 63.200 0.101 0.000 0.891 177 S HN 0.444 nan 8.310 nan 0.000 0.442 178 A N -0.052 122.821 122.820 0.089 0.000 1.933 178 A HA -0.048 4.274 4.320 0.004 0.000 0.218 178 A C 2.009 179.635 177.584 0.070 0.000 1.175 178 A CA 1.662 53.735 52.037 0.060 0.000 0.628 178 A CB -1.137 17.889 19.000 0.044 0.000 0.814 178 A HN 0.783 nan 8.150 nan 0.000 0.444 179 Y N 0.659 120.937 120.300 -0.037 0.000 2.165 179 Y HA -0.199 4.353 4.550 0.004 0.000 0.286 179 Y C 2.257 178.125 175.900 -0.053 0.000 1.155 179 Y CA 2.000 60.062 58.100 -0.063 0.000 1.164 179 Y CB -0.376 38.050 38.460 -0.056 0.000 0.978 179 Y HN 0.063 nan 8.280 nan 0.000 0.513 180 V N 0.297 120.230 119.914 0.032 0.000 2.295 180 V HA -0.290 3.832 4.120 0.004 0.000 0.246 180 V C 2.638 178.678 176.094 -0.090 0.000 1.049 180 V CA 2.039 64.302 62.300 -0.061 0.000 1.024 180 V CB -1.590 30.257 31.823 0.040 0.000 0.648 180 V HN 0.641 nan 8.190 nan 0.000 0.447 181 G N -0.668 108.108 108.800 -0.041 0.000 2.421 181 G HA2 -0.301 3.662 3.960 0.004 0.000 0.216 181 G HA3 -0.301 3.662 3.960 0.004 0.000 0.216 181 G C 1.718 176.574 174.900 -0.073 0.000 1.171 181 G CA 1.011 46.087 45.100 -0.041 0.000 0.775 181 G HN 0.417 nan 8.290 nan 0.000 0.543 182 R N -0.577 119.862 120.500 -0.102 0.000 2.082 182 R HA -0.040 4.302 4.340 0.004 0.000 0.234 182 R C 2.572 178.779 176.300 -0.155 0.000 1.136 182 R CA 1.341 57.364 56.100 -0.128 0.000 0.935 182 R CB -0.414 29.792 30.300 -0.158 0.000 0.842 182 R HN 0.299 nan 8.270 nan 0.000 0.430 183 L N 0.502 121.573 121.223 -0.254 0.000 2.046 183 L HA -0.120 4.222 4.340 0.004 0.000 0.208 183 L C 2.396 179.192 176.870 -0.123 0.000 1.077 183 L CA 1.665 56.366 54.840 -0.232 0.000 0.747 183 L CB -0.597 41.210 42.059 -0.419 0.000 0.896 183 L HN 0.124 nan 8.230 nan 0.000 0.432 184 S N -0.707 114.926 115.700 -0.113 0.000 2.469 184 S HA -0.092 4.380 4.470 0.004 0.000 0.238 184 S C 1.989 176.568 174.600 -0.035 0.000 0.998 184 S CA 0.895 59.059 58.200 -0.060 0.000 0.957 184 S CB -0.312 62.857 63.200 -0.051 0.000 0.764 184 S HN 0.486 nan 8.310 nan 0.000 0.514 185 A N 1.199 123.995 122.820 -0.040 0.000 2.169 185 A HA 0.153 4.475 4.320 0.004 0.000 0.212 185 A C 0.922 178.503 177.584 -0.005 0.000 1.153 185 A CA -0.102 51.923 52.037 -0.021 0.000 0.756 185 A CB -0.098 18.886 19.000 -0.027 0.000 0.813 185 A HN 0.350 nan 8.150 nan 0.000 0.471 186 R N 0.643 121.142 120.500 -0.001 0.000 2.473 186 R HA 0.093 4.435 4.340 0.004 0.000 0.315 186 R C -1.769 174.553 176.300 0.037 0.000 0.972 186 R CA -1.010 55.106 56.100 0.026 0.000 1.047 186 R CB -0.049 30.279 30.300 0.047 0.000 0.932 186 R HN 0.175 nan 8.270 nan 0.000 0.411 187 P HA -0.335 nan 4.420 nan 0.000 0.219 187 P C 0.546 177.878 177.300 0.054 0.000 1.159 187 P CA 1.715 64.839 63.100 0.039 0.000 0.944 187 P CB 0.184 31.906 31.700 0.037 0.000 0.792 188 K N -1.114 119.325 120.400 0.065 0.000 2.097 188 K HA -0.104 4.218 4.320 0.004 0.000 0.206 188 K C 2.220 178.887 176.600 0.112 0.000 1.049 188 K CA 1.037 57.374 56.287 0.083 0.000 0.933 188 K CB -0.757 31.788 32.500 0.074 0.000 0.717 188 K HN 0.143 nan 8.250 nan 0.000 0.442 189 L N 1.337 122.622 121.223 0.102 0.000 2.027 189 L HA -0.209 4.134 4.340 0.004 0.000 0.206 189 L C 2.609 179.539 176.870 0.100 0.000 1.074 189 L CA 1.395 56.309 54.840 0.123 0.000 0.745 189 L CB -0.233 41.890 42.059 0.105 0.000 0.898 189 L HN 0.177 nan 8.230 nan 0.000 0.433 190 K N -0.133 120.298 120.400 0.053 0.000 2.063 190 K HA -0.232 4.090 4.320 0.004 0.000 0.208 190 K C 1.958 178.570 176.600 0.020 0.000 1.048 190 K CA 1.537 57.834 56.287 0.017 0.000 0.928 190 K CB -0.105 32.403 32.500 0.013 0.000 0.713 190 K HN 0.372 nan 8.250 nan 0.000 0.442 191 A N 0.673 123.527 122.820 0.057 0.000 1.902 191 A HA -0.165 4.157 4.320 0.004 0.000 0.217 191 A C 2.000 179.632 177.584 0.081 0.000 1.181 191 A CA 1.399 53.474 52.037 0.062 0.000 0.623 191 A CB -0.801 18.246 19.000 0.079 0.000 0.818 191 A HN 0.533 nan 8.150 nan 0.000 0.443 192 F N 0.659 120.602 119.950 -0.011 0.000 2.113 192 F HA -0.090 4.439 4.527 0.003 0.000 0.297 192 F C 1.845 177.584 175.800 -0.102 0.000 1.103 192 F CA 1.563 59.561 58.000 -0.004 0.000 1.248 192 F CB -0.322 38.701 39.000 0.038 0.000 0.999 192 F HN 0.123 nan 8.300 nan 0.000 0.475 193 L N -0.099 120.932 121.223 -0.321 0.000 2.187 193 L HA -0.178 4.164 4.340 0.004 0.000 0.213 193 L C 2.471 179.145 176.870 -0.327 0.000 1.100 193 L CA 1.096 55.535 54.840 -0.669 0.000 0.765 193 L CB -0.988 40.816 42.059 -0.426 0.000 0.904 193 L HN 0.295 nan 8.230 nan 0.000 0.437 194 A N -0.721 122.003 122.820 -0.161 0.000 2.195 194 A HA 0.062 4.384 4.320 0.004 0.000 0.210 194 A C 1.323 178.878 177.584 -0.048 0.000 1.165 194 A CA 0.318 52.319 52.037 -0.059 0.000 0.806 194 A CB -0.160 18.822 19.000 -0.029 0.000 0.847 194 A HN 0.399 nan 8.150 nan 0.000 0.482 195 S N -0.108 115.532 115.700 -0.101 0.000 2.576 195 S HA 0.283 4.755 4.470 0.004 0.000 0.276 195 S C -1.711 172.860 174.600 -0.048 0.000 1.339 195 S CA -0.726 57.432 58.200 -0.070 0.000 1.039 195 S CB 0.819 63.974 63.200 -0.075 0.000 0.902 195 S HN 0.046 nan 8.310 nan 0.000 0.516 196 P HA -0.138 nan 4.420 nan 0.000 0.216 196 P C 1.407 178.700 177.300 -0.012 0.000 1.150 196 P CA 1.318 64.411 63.100 -0.012 0.000 0.843 196 P CB 0.028 31.724 31.700 -0.007 0.000 0.787 197 E N -2.000 118.194 120.200 -0.011 0.000 2.130 197 E HA -0.258 4.095 4.350 0.004 0.000 0.196 197 E C 1.727 178.338 176.600 0.019 0.000 0.998 197 E CA 1.185 57.601 56.400 0.026 0.000 0.806 197 E CB -0.306 29.437 29.700 0.073 0.000 0.738 197 E HN 0.285 nan 8.360 nan 0.000 0.459 198 Y N -0.630 119.522 120.300 -0.246 0.000 2.284 198 Y HA -0.023 4.529 4.550 0.004 0.000 0.293 198 Y C 2.043 177.866 175.900 -0.128 0.000 1.140 198 Y CA 0.821 58.760 58.100 -0.268 0.000 1.153 198 Y CB -0.145 37.947 38.460 -0.615 0.000 1.114 198 Y HN -0.158 nan 8.280 nan 0.000 0.521 199 V N 1.451 121.386 119.914 0.034 0.000 2.392 199 V HA -0.374 3.748 4.120 0.004 0.000 0.249 199 V C 1.679 177.730 176.094 -0.072 0.000 1.059 199 V CA 2.478 64.774 62.300 -0.007 0.000 1.051 199 V CB -0.953 30.896 31.823 0.043 0.000 0.658 199 V HN 0.483 nan 8.190 nan 0.000 0.455 200 N N -0.486 118.181 118.700 -0.055 0.000 2.223 200 N HA -0.091 4.651 4.740 0.004 0.000 0.185 200 N C 0.299 175.771 175.510 -0.064 0.000 1.016 200 N CA 0.260 53.283 53.050 -0.046 0.000 0.863 200 N CB -0.071 38.402 38.487 -0.023 0.000 0.983 200 N HN 0.231 nan 8.380 nan 0.000 0.429 201 L N 2.178 123.343 121.223 -0.096 0.000 2.416 201 L HA 0.180 4.522 4.340 0.004 0.000 0.272 201 L C -1.835 174.965 176.870 -0.116 0.000 1.161 201 L CA -1.803 52.982 54.840 -0.091 0.000 0.845 201 L CB 0.074 42.081 42.059 -0.086 0.000 1.119 201 L HN 0.034 nan 8.230 nan 0.000 0.464 202 P HA 0.194 nan 4.420 nan 0.000 0.277 202 P C 1.076 178.342 177.300 -0.058 0.000 1.240 202 P CA -0.348 62.709 63.100 -0.071 0.000 0.798 202 P CB 1.140 32.804 31.700 -0.059 0.000 0.979 203 I N 0.907 121.446 120.570 -0.052 0.000 2.226 203 I HA -0.218 3.954 4.170 0.004 0.000 0.245 203 I C 0.769 176.920 176.117 0.056 0.000 1.100 203 I CA 1.638 62.936 61.300 -0.004 0.000 1.374 203 I CB -0.441 37.573 38.000 0.025 0.000 1.057 203 I HN 0.456 nan 8.210 nan 0.000 0.413 204 N N -0.699 118.004 118.700 0.006 0.000 2.381 204 N HA 0.335 5.077 4.740 0.004 0.000 0.294 204 N C 0.768 176.275 175.510 -0.005 0.000 1.216 204 N CA -0.080 52.981 53.050 0.018 0.000 0.803 204 N CB 1.368 39.739 38.487 -0.193 0.000 1.372 204 N HN -0.062 nan 8.380 nan 0.000 0.500 205 G N -0.006 108.865 108.800 0.118 0.000 2.462 205 G HA2 -0.285 3.678 3.960 0.004 0.000 0.220 205 G HA3 -0.285 3.678 3.960 0.004 0.000 0.220 205 G C 0.584 175.471 174.900 -0.023 0.000 1.121 205 G CA 0.859 45.988 45.100 0.048 0.000 0.758 205 G HN 0.835 nan 8.290 nan 0.000 0.559 206 N N -0.979 117.668 118.700 -0.088 0.000 2.235 206 N HA 0.294 5.037 4.740 0.004 0.000 0.209 206 N C 1.511 176.905 175.510 -0.192 0.000 1.122 206 N CA 0.458 53.422 53.050 -0.144 0.000 0.845 206 N CB 0.353 38.732 38.487 -0.180 0.000 1.004 206 N HN 0.256 nan 8.380 nan 0.000 0.499 207 G N 1.096 109.789 108.800 -0.178 0.000 2.220 207 G HA2 -0.354 3.608 3.960 0.004 0.000 0.269 207 G HA3 -0.354 3.608 3.960 0.004 0.000 0.269 207 G C -0.066 174.690 174.900 -0.241 0.000 0.977 207 G CA 0.329 45.326 45.100 -0.172 0.000 0.634 207 G HN 0.433 nan 8.290 nan 0.000 0.539 208 K N 0.892 121.070 120.400 -0.370 0.000 2.270 208 K HA 0.514 4.836 4.320 0.004 0.000 0.276 208 K C 0.681 177.038 176.600 -0.405 0.000 1.023 208 K CA 0.492 56.450 56.287 -0.549 0.000 0.955 208 K CB 0.585 32.544 32.500 -0.901 0.000 0.975 208 K HN 0.766 nan 8.250 nan 0.000 0.471 209 Q N 0.000 119.622 119.800 -0.296 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481