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 3csj_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 0.000 177.252 177.300 -0.080 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 P HA 0.051 nan 4.420 nan 0.000 0.231 2 P C -0.457 176.660 177.300 -0.305 0.000 1.168 2 P CA 0.956 63.879 63.100 -0.294 0.000 0.779 2 P CB 0.228 31.637 31.700 -0.486 0.000 0.844 3 Y N -0.165 120.104 120.300 -0.052 0.000 2.360 3 Y HA 0.514 5.067 4.550 0.006 0.000 0.337 3 Y C 0.596 176.388 175.900 -0.180 0.000 1.039 3 Y CA -0.697 57.285 58.100 -0.197 0.000 1.109 3 Y CB 1.545 40.005 38.460 0.000 0.000 1.201 3 Y HN -0.329 nan 8.280 nan 0.000 0.458 4 T N 2.758 117.154 114.554 -0.265 0.000 2.881 4 T HA 0.517 4.870 4.350 0.006 0.000 0.290 4 T C -1.114 173.480 174.700 -0.177 0.000 1.000 4 T CA -0.664 61.366 62.100 -0.118 0.000 0.978 4 T CB 1.365 70.167 68.868 -0.111 0.000 0.997 4 T HN 0.270 nan 8.240 nan 0.000 0.443 5 V N 3.721 123.703 119.914 0.115 0.000 2.370 5 V HA 0.435 4.558 4.120 0.006 0.000 0.283 5 V C -0.221 175.958 176.094 0.142 0.000 1.023 5 V CA -0.693 61.718 62.300 0.185 0.000 0.857 5 V CB 1.599 33.586 31.823 0.273 0.000 0.985 5 V HN 0.730 nan 8.190 nan 0.000 0.443 6 V N 6.469 126.442 119.914 0.099 0.000 2.328 6 V HA 0.550 4.673 4.120 0.006 0.000 0.278 6 V C -0.738 175.417 176.094 0.102 0.000 1.021 6 V CA -0.451 61.895 62.300 0.077 0.000 0.838 6 V CB 0.800 32.649 31.823 0.043 0.000 0.999 6 V HN 0.766 nan 8.190 nan 0.000 0.447 7 Y N 4.306 124.520 120.300 -0.143 0.000 2.689 7 Y HA 0.641 5.194 4.550 0.005 0.000 0.333 7 Y C -0.603 175.111 175.900 -0.310 0.000 1.208 7 Y CA -2.092 55.840 58.100 -0.279 0.000 1.055 7 Y CB 1.549 39.964 38.460 -0.075 0.000 1.304 7 Y HN 0.480 nan 8.280 nan 0.000 0.455 8 F N 3.910 123.470 119.950 -0.650 0.000 2.485 8 F HA 0.290 4.821 4.527 0.006 0.000 0.327 8 F C -1.628 173.977 175.800 -0.326 0.000 1.203 8 F CA -1.763 55.916 58.000 -0.534 0.000 1.295 8 F CB -0.089 38.481 39.000 -0.716 0.000 1.191 8 F HN 0.199 nan 8.300 nan 0.000 0.588 9 P HA 0.136 nan 4.420 nan 0.000 0.230 9 P C -0.810 176.507 177.300 0.029 0.000 1.791 9 P CA 0.301 63.428 63.100 0.045 0.000 1.020 9 P CB 0.067 31.791 31.700 0.040 0.000 1.977 10 V N 0.451 120.397 119.914 0.053 0.000 3.188 10 V HA 0.453 4.577 4.120 0.006 0.000 0.305 10 V C 1.110 177.354 176.094 0.249 0.000 1.232 10 V CA -1.096 61.257 62.300 0.087 0.000 1.043 10 V CB 2.731 34.577 31.823 0.038 0.000 1.068 10 V HN 0.002 nan 8.190 nan 0.000 0.439 11 R N 2.101 122.695 120.500 0.158 0.000 2.060 11 R HA 0.302 4.645 4.340 0.006 0.000 0.225 11 R C 1.634 178.101 176.300 0.278 0.000 1.155 11 R CA 1.397 57.589 56.100 0.152 0.000 0.930 11 R CB -0.902 29.379 30.300 -0.031 0.000 0.829 11 R HN 1.540 nan 8.270 nan 0.000 0.433 12 G N 0.931 109.884 108.800 0.255 0.000 2.627 12 G HA2 -0.404 3.559 3.960 0.006 0.000 0.312 12 G HA3 -0.404 3.559 3.960 0.006 0.000 0.312 12 G C 0.478 175.493 174.900 0.192 0.000 1.299 12 G CA 0.823 46.113 45.100 0.317 0.000 0.989 12 G HN 0.421 nan 8.290 nan 0.000 0.547 13 R N -0.782 119.811 120.500 0.156 0.000 2.323 13 R HA 0.184 4.528 4.340 0.006 0.000 0.198 13 R C 2.046 178.215 176.300 -0.219 0.000 0.988 13 R CA 0.835 56.922 56.100 -0.022 0.000 1.041 13 R CB -0.348 29.955 30.300 0.005 0.000 0.926 13 R HN 0.418 nan 8.270 nan 0.000 0.476 14 C N -0.794 118.301 119.300 -0.342 0.000 2.912 14 C HA 0.271 4.734 4.460 0.006 0.000 0.274 14 C C 2.535 177.472 174.990 -0.087 0.000 1.248 14 C CA -0.103 58.719 59.018 -0.326 0.000 1.694 14 C CB -0.058 27.386 27.740 -0.493 0.000 2.024 14 C HN 0.534 nan 8.230 nan 0.000 0.605 15 A N 1.481 124.323 122.820 0.037 0.000 1.873 15 A HA -0.112 4.211 4.320 0.006 0.000 0.218 15 A C 2.362 180.016 177.584 0.117 0.000 1.193 15 A CA 2.414 54.555 52.037 0.173 0.000 0.629 15 A CB -0.939 18.185 19.000 0.206 0.000 0.826 15 A HN 0.567 nan 8.150 nan 0.000 0.447 16 A N -0.038 122.799 122.820 0.028 0.000 1.898 16 A HA 0.048 4.371 4.320 0.006 0.000 0.216 16 A C 2.138 179.631 177.584 -0.151 0.000 1.181 16 A CA 1.699 53.737 52.037 0.002 0.000 0.620 16 A CB -0.800 18.213 19.000 0.022 0.000 0.819 16 A HN 1.072 nan 8.150 nan 0.000 0.442 17 L N -1.762 119.314 121.223 -0.246 0.000 2.141 17 L HA 0.013 4.357 4.340 0.006 0.000 0.209 17 L C 2.153 178.667 176.870 -0.594 0.000 1.094 17 L CA 1.931 56.508 54.840 -0.439 0.000 0.763 17 L CB -0.711 41.054 42.059 -0.490 0.000 0.908 17 L HN 0.168 nan 8.230 nan 0.000 0.437 18 R N -0.182 120.038 120.500 -0.466 0.000 2.075 18 R HA 0.018 4.361 4.340 0.006 0.000 0.232 18 R C 2.309 178.147 176.300 -0.771 0.000 1.126 18 R CA 1.951 57.665 56.100 -0.643 0.000 0.963 18 R CB -0.506 29.788 30.300 -0.010 0.000 0.858 18 R HN 0.405 nan 8.270 nan 0.000 0.435 19 M N 0.550 119.917 119.600 -0.388 0.000 2.080 19 M HA -0.222 4.261 4.480 0.006 0.000 0.260 19 M C 2.413 178.342 176.300 -0.618 0.000 1.068 19 M CA 1.645 56.744 55.300 -0.334 0.000 1.109 19 M CB -0.472 32.151 32.600 0.039 0.000 1.342 19 M HN 0.232 nan 8.290 nan 0.000 0.405 20 L N 0.619 121.286 121.223 -0.926 0.000 1.990 20 L HA -0.262 4.082 4.340 0.006 0.000 0.213 20 L C 2.312 178.688 176.870 -0.825 0.000 1.072 20 L CA 1.577 55.583 54.840 -1.390 0.000 0.755 20 L CB -0.224 41.185 42.059 -1.083 0.000 0.889 20 L HN 0.283 nan 8.230 nan 0.000 0.432 21 L N -0.619 120.132 121.223 -0.786 0.000 2.056 21 L HA -0.184 4.160 4.340 0.006 0.000 0.207 21 L C 2.811 179.487 176.870 -0.323 0.000 1.078 21 L CA 1.109 55.569 54.840 -0.633 0.000 0.749 21 L CB -0.723 40.697 42.059 -1.064 0.000 0.901 21 L HN 0.373 nan 8.230 nan 0.000 0.433 22 A N -0.225 122.349 122.820 -0.411 0.000 1.877 22 A HA -0.292 4.032 4.320 0.006 0.000 0.216 22 A C 1.981 179.507 177.584 -0.097 0.000 1.186 22 A CA 2.219 54.160 52.037 -0.159 0.000 0.620 22 A CB -0.640 17.998 19.000 -0.602 0.000 0.822 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 D N -1.208 119.097 120.400 -0.159 0.000 2.224 23 D HA -0.076 4.567 4.640 0.006 0.000 0.205 23 D C 1.768 178.062 176.300 -0.010 0.000 0.965 23 D CA 0.795 54.782 54.000 -0.020 0.000 0.852 23 D CB 0.004 40.870 40.800 0.111 0.000 0.947 23 D HN 0.306 nan 8.370 nan 0.000 0.494 24 Q N -0.578 119.173 119.800 -0.082 0.000 2.403 24 Q HA 0.209 4.552 4.340 0.006 0.000 0.203 24 Q C 1.184 177.187 176.000 0.005 0.000 0.932 24 Q CA 0.643 56.422 55.803 -0.039 0.000 0.945 24 Q CB 0.584 29.268 28.738 -0.091 0.000 1.045 24 Q HN 0.348 nan 8.270 nan 0.000 0.511 25 G N 1.561 110.376 108.800 0.025 0.000 2.221 25 G HA2 -0.222 3.742 3.960 0.006 0.000 0.265 25 G HA3 -0.222 3.742 3.960 0.006 0.000 0.265 25 G C -0.049 174.909 174.900 0.098 0.000 1.041 25 G CA 0.048 45.186 45.100 0.062 0.000 0.807 25 G HN 0.163 nan 8.290 nan 0.000 0.502 26 Q N 0.096 119.977 119.800 0.135 0.000 2.230 26 Q HA 0.581 4.924 4.340 0.006 0.000 0.253 26 Q C 0.256 176.471 176.000 0.358 0.000 0.919 26 Q CA -0.228 55.709 55.803 0.222 0.000 0.908 26 Q CB 1.667 30.541 28.738 0.225 0.000 1.245 26 Q HN 0.256 nan 8.270 nan 0.000 0.437 27 S N 2.456 118.344 115.700 0.314 0.000 2.537 27 S HA 0.584 5.057 4.470 0.006 0.000 0.275 27 S C -0.591 174.295 174.600 0.477 0.000 1.272 27 S CA -0.634 57.728 58.200 0.271 0.000 1.050 27 S CB 0.293 63.560 63.200 0.112 0.000 0.961 27 S HN 0.545 nan 8.310 nan 0.000 0.496 28 W N 2.444 123.808 121.300 0.106 0.000 3.075 28 W HA 0.770 5.433 4.660 0.006 0.000 0.334 28 W C -1.335 175.221 176.519 0.062 0.000 1.243 28 W CA -1.200 56.215 57.345 0.117 0.000 1.170 28 W CB 0.695 30.242 29.460 0.144 0.000 1.452 28 W HN 0.453 nan 8.180 nan 0.000 0.572 29 K N 1.486 121.988 120.400 0.170 0.000 2.221 29 K HA 0.370 4.693 4.320 0.006 0.000 0.258 29 K C -0.737 175.959 176.600 0.161 0.000 0.944 29 K CA -0.215 56.092 56.287 0.034 0.000 0.823 29 K CB 1.578 34.098 32.500 0.032 0.000 1.113 29 K HN 0.424 nan 8.250 nan 0.000 0.431 30 E N 3.139 123.388 120.200 0.081 0.000 2.174 30 E HA 0.157 4.510 4.350 0.006 0.000 0.282 30 E C -0.856 175.801 176.600 0.097 0.000 0.992 30 E CA -0.378 56.117 56.400 0.158 0.000 0.803 30 E CB 1.553 31.351 29.700 0.164 0.000 1.090 30 E HN 0.590 nan 8.360 nan 0.000 0.396 31 E N 1.875 122.135 120.200 0.100 0.000 2.113 31 E HA 0.295 4.649 4.350 0.006 0.000 0.273 31 E C -0.683 175.958 176.600 0.069 0.000 0.924 31 E CA -0.565 55.874 56.400 0.066 0.000 0.764 31 E CB 1.867 31.595 29.700 0.047 0.000 1.104 31 E HN 0.136 nan 8.360 nan 0.000 0.406 32 V N 3.771 123.721 119.914 0.059 0.000 2.465 32 V HA 0.201 4.325 4.120 0.006 0.000 0.279 32 V C 0.024 176.140 176.094 0.037 0.000 1.045 32 V CA -0.701 61.630 62.300 0.052 0.000 0.938 32 V CB 1.551 33.410 31.823 0.059 0.000 0.986 32 V HN 0.394 nan 8.190 nan 0.000 0.467 33 V N 4.460 124.375 119.914 0.001 0.000 2.357 33 V HA 0.375 4.498 4.120 0.006 0.000 0.284 33 V C 0.551 176.730 176.094 0.142 0.000 1.018 33 V CA -0.502 61.821 62.300 0.037 0.000 0.841 33 V CB 1.714 33.477 31.823 -0.099 0.000 0.991 33 V HN 1.054 nan 8.190 nan 0.000 0.437 34 T N 1.551 116.199 114.554 0.157 0.000 2.882 34 T HA 0.269 4.623 4.350 0.006 0.000 0.287 34 T C 1.306 176.139 174.700 0.222 0.000 1.014 34 T CA -0.017 62.177 62.100 0.157 0.000 1.049 34 T CB 1.754 70.685 68.868 0.106 0.000 1.001 34 T HN 0.284 nan 8.240 nan 0.000 0.525 35 V N 0.988 120.996 119.914 0.156 0.000 2.380 35 V HA -0.208 3.915 4.120 0.006 0.000 0.251 35 V C 2.603 178.809 176.094 0.187 0.000 1.063 35 V CA 2.827 65.219 62.300 0.154 0.000 1.055 35 V CB -0.900 30.957 31.823 0.058 0.000 0.657 35 V HN 1.098 nan 8.190 nan 0.000 0.455 36 E N -0.834 119.446 120.200 0.134 0.000 2.051 36 E HA -0.216 4.137 4.350 0.006 0.000 0.192 36 E C 2.151 178.826 176.600 0.125 0.000 0.991 36 E CA 2.015 58.478 56.400 0.106 0.000 0.799 36 E CB -0.393 29.350 29.700 0.072 0.000 0.748 36 E HN 0.640 nan 8.360 nan 0.000 0.449 37 T N 0.453 115.101 114.554 0.157 0.000 2.746 37 T HA -0.183 4.171 4.350 0.006 0.000 0.267 37 T C 1.190 176.023 174.700 0.222 0.000 1.039 37 T CA 1.214 63.412 62.100 0.163 0.000 1.142 37 T CB -0.447 68.521 68.868 0.166 0.000 0.866 37 T HN 0.418 nan 8.240 nan 0.000 0.444 38 W N 1.668 123.036 121.300 0.114 0.000 2.379 38 W HA -0.121 4.543 4.660 0.006 0.000 0.307 38 W C 2.086 178.658 176.519 0.088 0.000 1.200 38 W CA 1.031 58.466 57.345 0.149 0.000 1.297 38 W CB -0.173 29.463 29.460 0.293 0.000 1.140 38 W HN 0.360 nan 8.180 nan 0.000 0.507 39 Q N 0.001 119.889 119.800 0.147 0.000 2.226 39 Q HA -0.230 4.113 4.340 0.006 0.000 0.204 39 Q C 2.109 178.082 176.000 -0.045 0.000 0.975 39 Q CA 1.292 57.107 55.803 0.019 0.000 0.866 39 Q CB -0.431 28.344 28.738 0.062 0.000 0.915 39 Q HN 0.231 nan 8.270 nan 0.000 0.440 40 E N -0.217 119.969 120.200 -0.023 0.000 2.130 40 E HA -0.218 4.135 4.350 0.006 0.000 0.196 40 E C 1.317 177.858 176.600 -0.099 0.000 0.998 40 E CA 1.530 57.905 56.400 -0.041 0.000 0.806 40 E CB -0.015 29.678 29.700 -0.012 0.000 0.738 40 E HN 0.491 nan 8.360 nan 0.000 0.459 41 G N -0.282 108.406 108.800 -0.187 0.000 2.279 41 G HA2 -0.370 3.593 3.960 0.006 0.000 0.223 41 G HA3 -0.370 3.593 3.960 0.006 0.000 0.223 41 G C 1.292 176.052 174.900 -0.233 0.000 1.015 41 G CA 1.270 46.218 45.100 -0.254 0.000 0.621 41 G HN 0.506 nan 8.290 nan 0.000 0.506 42 S N 0.573 116.185 115.700 -0.147 0.000 2.355 42 S HA 0.142 4.616 4.470 0.006 0.000 0.222 42 S C 2.279 176.818 174.600 -0.102 0.000 1.031 42 S CA 1.442 59.580 58.200 -0.103 0.000 0.993 42 S CB -0.319 62.848 63.200 -0.055 0.000 0.859 42 S HN 0.705 nan 8.310 nan 0.000 0.453 43 L N 1.674 122.843 121.223 -0.090 0.000 1.990 43 L HA -0.184 4.160 4.340 0.006 0.000 0.213 43 L C 2.861 179.667 176.870 -0.106 0.000 1.072 43 L CA 2.407 57.232 54.840 -0.025 0.000 0.755 43 L CB -0.623 41.495 42.059 0.098 0.000 0.889 43 L HN 0.497 nan 8.230 nan 0.000 0.432 44 K N -0.185 119.942 120.400 -0.454 0.000 2.032 44 K HA -0.218 4.106 4.320 0.006 0.000 0.209 44 K C 1.939 178.395 176.600 -0.241 0.000 1.048 44 K CA 1.613 57.520 56.287 -0.632 0.000 0.927 44 K CB -0.174 31.578 32.500 -1.247 0.000 0.712 44 K HN 0.401 nan 8.250 nan 0.000 0.441 45 A N 0.909 123.599 122.820 -0.218 0.000 2.024 45 A HA -0.154 4.169 4.320 0.006 0.000 0.220 45 A C 2.060 179.585 177.584 -0.097 0.000 1.164 45 A CA 2.135 54.092 52.037 -0.132 0.000 0.643 45 A CB -0.652 18.279 19.000 -0.115 0.000 0.806 45 A HN 0.607 nan 8.150 nan 0.000 0.451 46 S N -1.775 113.881 115.700 -0.073 0.000 2.522 46 S HA 0.022 4.495 4.470 0.006 0.000 0.227 46 S C 0.668 175.230 174.600 -0.062 0.000 0.986 46 S CA 0.274 58.452 58.200 -0.038 0.000 0.929 46 S CB -1.038 62.169 63.200 0.012 0.000 0.769 46 S HN 0.448 nan 8.310 nan 0.000 0.529 47 C N 2.305 121.545 119.300 -0.099 0.000 2.527 47 C HA 0.419 4.882 4.460 0.006 0.000 0.396 47 C C 1.830 176.463 174.990 -0.595 0.000 1.289 47 C CA -0.761 58.056 59.018 -0.335 0.000 2.047 47 C CB 0.380 28.100 27.740 -0.033 0.000 2.568 47 C HN 0.601 nan 8.230 nan 0.000 0.573 48 L N 3.041 123.524 121.223 -1.233 0.000 2.013 48 L HA -0.159 4.184 4.340 0.006 0.000 0.212 48 L C 1.167 177.619 176.870 -0.697 0.000 1.073 48 L CA 2.313 56.603 54.840 -0.917 0.000 0.753 48 L CB -0.563 40.836 42.059 -1.101 0.000 0.890 48 L HN 0.800 nan 8.230 nan 0.000 0.432 49 Y N -0.578 119.568 120.300 -0.257 0.000 2.681 49 Y HA 0.510 5.064 4.550 0.007 0.000 0.267 49 Y C 1.542 177.436 175.900 -0.010 0.000 1.166 49 Y CA -0.353 57.698 58.100 -0.081 0.000 1.209 49 Y CB -0.123 38.325 38.460 -0.020 0.000 1.161 49 Y HN 0.215 nan 8.280 nan 0.000 0.534 50 G N 0.443 109.284 108.800 0.069 0.000 2.168 50 G HA2 -0.258 3.705 3.960 0.006 0.000 0.257 50 G HA3 -0.258 3.705 3.960 0.006 0.000 0.257 50 G C -0.013 175.126 174.900 0.398 0.000 0.997 50 G CA 0.202 45.395 45.100 0.156 0.000 0.708 50 G HN 0.424 nan 8.290 nan 0.000 0.520 51 Q N -1.320 118.708 119.800 0.379 0.000 2.456 51 Q HA 0.758 5.101 4.340 0.006 0.000 0.283 51 Q C -0.199 176.015 176.000 0.357 0.000 1.084 51 Q CA -0.976 55.076 55.803 0.415 0.000 0.801 51 Q CB 2.066 30.981 28.738 0.295 0.000 1.434 51 Q HN 0.245 nan 8.270 nan 0.000 0.419 52 L N 1.726 123.053 121.223 0.173 0.000 2.334 52 L HA 0.606 4.949 4.340 0.006 0.000 0.270 52 L C -2.121 174.903 176.870 0.258 0.000 1.018 52 L CA -2.122 52.797 54.840 0.132 0.000 0.811 52 L CB 1.153 43.037 42.059 -0.292 0.000 1.271 52 L HN 0.404 nan 8.230 nan 0.000 0.443 53 P HA 0.119 nan 4.420 nan 0.000 0.275 53 P C -1.376 176.003 177.300 0.133 0.000 1.228 53 P CA -0.391 62.757 63.100 0.081 0.000 0.786 53 P CB 1.112 32.708 31.700 -0.173 0.000 0.927 54 K N 2.097 122.551 120.400 0.091 0.000 2.164 54 K HA 0.525 4.848 4.320 0.006 0.000 0.258 54 K C -1.713 174.873 176.600 -0.023 0.000 0.951 54 K CA -0.656 55.583 56.287 -0.081 0.000 0.844 54 K CB 0.803 33.295 32.500 -0.012 0.000 1.099 54 K HN 0.344 nan 8.250 nan 0.000 0.435 55 F N 2.332 122.107 119.950 -0.292 0.000 2.569 55 F HA 0.328 4.859 4.527 0.006 0.000 0.312 55 F C -1.364 174.339 175.800 -0.162 0.000 1.109 55 F CA -0.397 57.496 58.000 -0.179 0.000 0.919 55 F CB 2.201 41.093 39.000 -0.181 0.000 1.211 55 F HN 0.536 nan 8.300 nan 0.000 0.446 56 Q N 3.718 123.125 119.800 -0.656 0.000 2.340 56 Q HA 0.347 4.690 4.340 0.006 0.000 0.268 56 Q C -1.824 173.886 176.000 -0.484 0.000 1.031 56 Q CA -0.969 54.586 55.803 -0.412 0.000 0.804 56 Q CB 2.447 31.032 28.738 -0.255 0.000 1.286 56 Q HN 0.506 nan 8.270 nan 0.000 0.448 57 D N 1.890 122.198 120.400 -0.153 0.000 2.389 57 D HA 0.360 5.004 4.640 0.006 0.000 0.256 57 D C 0.694 176.972 176.300 -0.036 0.000 1.239 57 D CA 0.426 54.442 54.000 0.027 0.000 0.925 57 D CB 0.688 41.720 40.800 0.387 0.000 1.145 57 D HN 0.685 nan 8.370 nan 0.000 0.542 58 G N 4.766 113.506 108.800 -0.100 0.000 2.672 58 G HA2 -0.374 3.589 3.960 0.006 0.000 0.324 58 G HA3 -0.374 3.589 3.960 0.006 0.000 0.324 58 G C 0.732 175.591 174.900 -0.067 0.000 1.286 58 G CA 0.923 45.975 45.100 -0.081 0.000 1.004 58 G HN 0.658 nan 8.290 nan 0.000 0.548 59 D N 0.554 120.927 120.400 -0.046 0.000 2.328 59 D HA 0.160 4.804 4.640 0.006 0.000 0.226 59 D C 1.108 177.384 176.300 -0.041 0.000 1.066 59 D CA -0.058 53.917 54.000 -0.041 0.000 0.861 59 D CB -0.083 40.700 40.800 -0.028 0.000 0.912 59 D HN 0.445 nan 8.370 nan 0.000 0.521 60 L N 1.237 122.433 121.223 -0.046 0.000 2.281 60 L HA 0.267 4.610 4.340 0.006 0.000 0.285 60 L C -0.740 176.081 176.870 -0.083 0.000 1.074 60 L CA 0.108 54.913 54.840 -0.059 0.000 0.817 60 L CB 0.986 43.001 42.059 -0.073 0.000 1.168 60 L HN -0.113 nan 8.230 nan 0.000 0.434 61 T N 5.717 120.220 114.554 -0.086 0.000 2.779 61 T HA 0.535 4.888 4.350 0.006 0.000 0.280 61 T C -0.447 174.139 174.700 -0.190 0.000 0.987 61 T CA -0.469 61.544 62.100 -0.146 0.000 0.966 61 T CB 1.498 70.299 68.868 -0.112 0.000 0.933 61 T HN 0.205 nan 8.240 nan 0.000 0.442 62 L N 3.271 124.335 121.223 -0.264 0.000 2.341 62 L HA 0.661 5.005 4.340 0.006 0.000 0.267 62 L C -0.952 175.625 176.870 -0.489 0.000 1.009 62 L CA -1.121 53.587 54.840 -0.219 0.000 0.819 62 L CB 1.362 43.377 42.059 -0.073 0.000 1.323 62 L HN 0.625 nan 8.230 nan 0.000 0.425 63 Y N 0.609 120.952 120.300 0.070 0.000 2.570 63 Y HA 0.671 5.224 4.550 0.005 0.000 0.345 63 Y C -0.529 175.439 175.900 0.113 0.000 1.014 63 Y CA -0.851 57.313 58.100 0.107 0.000 1.063 63 Y CB 1.604 40.141 38.460 0.129 0.000 1.272 63 Y HN 0.471 nan 8.280 nan 0.000 0.477 64 Q N 0.138 120.093 119.800 0.258 0.000 2.636 64 Q HA -0.122 4.221 4.340 0.006 0.000 0.197 64 Q C 0.775 176.782 176.000 0.012 0.000 1.323 64 Q CA 0.546 56.432 55.803 0.138 0.000 0.441 64 Q CB -0.840 27.985 28.738 0.145 0.000 0.598 64 Q HN 1.006 nan 8.270 nan 0.000 0.320 65 S N 1.278 116.965 115.700 -0.023 0.000 2.387 65 S HA -0.201 4.273 4.470 0.006 0.000 0.230 65 S C 1.125 175.649 174.600 -0.127 0.000 1.035 65 S CA 1.610 59.747 58.200 -0.106 0.000 1.014 65 S CB 0.007 63.151 63.200 -0.092 0.000 0.836 65 S HN 0.644 nan 8.310 nan 0.000 0.466 66 N N 1.186 119.843 118.700 -0.072 0.000 2.331 66 N HA -0.010 4.733 4.740 0.006 0.000 0.180 66 N C 1.658 177.077 175.510 -0.152 0.000 1.019 66 N CA 1.476 54.474 53.050 -0.087 0.000 0.881 66 N CB -0.812 37.667 38.487 -0.013 0.000 0.972 66 N HN 0.499 nan 8.380 nan 0.000 0.435 67 T N 2.073 116.567 114.554 -0.101 0.000 2.708 67 T HA -0.001 4.352 4.350 0.006 0.000 0.266 67 T C 2.145 176.735 174.700 -0.183 0.000 1.037 67 T CA 0.739 62.781 62.100 -0.097 0.000 1.146 67 T CB -0.105 68.755 68.868 -0.012 0.000 0.865 67 T HN 0.168 nan 8.240 nan 0.000 0.435 68 I N 0.658 121.070 120.570 -0.263 0.000 2.179 68 I HA -0.140 4.034 4.170 0.006 0.000 0.242 68 I C 2.294 178.118 176.117 -0.489 0.000 1.088 68 I CA 1.166 62.185 61.300 -0.468 0.000 1.357 68 I CB -0.487 37.108 38.000 -0.675 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.242 121.204 121.223 -0.435 0.000 2.012 69 L HA -0.226 4.117 4.340 0.006 0.000 0.210 69 L C 2.839 179.240 176.870 -0.782 0.000 1.073 69 L CA 1.573 56.125 54.840 -0.480 0.000 0.748 69 L CB -0.577 41.316 42.059 -0.277 0.000 0.891 69 L HN 0.156 nan 8.230 nan 0.000 0.431 70 R N -1.269 118.718 120.500 -0.855 0.000 2.096 70 R HA -0.222 4.121 4.340 0.006 0.000 0.235 70 R C 2.321 178.417 176.300 -0.341 0.000 1.127 70 R CA 1.646 57.224 56.100 -0.872 0.000 0.968 70 R CB -0.513 29.524 30.300 -0.438 0.000 0.861 70 R HN 0.416 nan 8.270 nan 0.000 0.440 71 H N 0.485 119.370 119.070 -0.309 0.000 2.326 71 H HA -0.060 4.499 4.556 0.005 0.000 0.301 71 H C 1.702 176.935 175.328 -0.160 0.000 1.081 71 H CA 1.335 57.282 56.048 -0.168 0.000 1.334 71 H CB -0.014 29.663 29.762 -0.142 0.000 1.385 71 H HN -0.029 nan 8.280 nan 0.000 0.504 72 L N 0.353 121.338 121.223 -0.395 0.000 2.083 72 L HA -0.012 4.331 4.340 0.006 0.000 0.209 72 L C 2.753 179.472 176.870 -0.251 0.000 1.083 72 L CA 1.798 56.402 54.840 -0.394 0.000 0.752 72 L CB -1.622 40.162 42.059 -0.457 0.000 0.899 72 L HN 0.583 nan 8.230 nan 0.000 0.433 73 G N -1.107 107.556 108.800 -0.227 0.000 2.421 73 G HA2 -0.294 3.670 3.960 0.006 0.000 0.216 73 G HA3 -0.294 3.670 3.960 0.006 0.000 0.216 73 G C 1.937 176.912 174.900 0.125 0.000 1.171 73 G CA 0.695 45.790 45.100 -0.008 0.000 0.775 73 G HN 0.265 nan 8.290 nan 0.000 0.543 74 R N 0.019 120.593 120.500 0.123 0.000 2.070 74 R HA -0.104 4.239 4.340 0.006 0.000 0.233 74 R C 3.059 179.348 176.300 -0.019 0.000 1.137 74 R CA 2.118 58.276 56.100 0.096 0.000 0.945 74 R CB -0.505 29.820 30.300 0.042 0.000 0.845 74 R HN 0.525 nan 8.270 nan 0.000 0.430 75 T N -1.590 112.885 114.554 -0.133 0.000 2.942 75 T HA -0.033 4.321 4.350 0.006 0.000 0.265 75 T C 1.498 176.167 174.700 -0.051 0.000 1.062 75 T CA 0.560 62.589 62.100 -0.118 0.000 1.139 75 T CB 0.086 68.824 68.868 -0.216 0.000 0.883 75 T HN 0.047 nan 8.240 nan 0.000 0.468 76 L N 1.287 122.478 121.223 -0.052 0.000 2.607 76 L HA 0.486 4.829 4.340 0.006 0.000 0.228 76 L C 1.685 178.556 176.870 0.002 0.000 1.123 76 L CA 0.335 55.161 54.840 -0.023 0.000 0.890 76 L CB -0.749 41.278 42.059 -0.054 0.000 1.103 76 L HN 0.652 nan 8.230 nan 0.000 0.468 77 G N 0.797 109.610 108.800 0.022 0.000 2.298 77 G HA2 -0.258 3.705 3.960 0.006 0.000 0.287 77 G HA3 -0.258 3.705 3.960 0.006 0.000 0.287 77 G C 0.269 175.200 174.900 0.053 0.000 1.075 77 G CA 0.357 45.481 45.100 0.040 0.000 0.960 77 G HN 0.343 nan 8.290 nan 0.000 0.502 78 L N -0.878 120.406 121.223 0.100 0.000 3.083 78 L HA 0.427 4.771 4.340 0.006 0.000 0.286 78 L C 0.129 177.121 176.870 0.204 0.000 1.307 78 L CA -0.675 54.224 54.840 0.098 0.000 0.897 78 L CB 0.410 42.529 42.059 0.100 0.000 1.306 78 L HN 0.188 nan 8.230 nan 0.000 0.569 79 Y N 1.142 121.492 120.300 0.084 0.000 2.720 79 Y HA 0.535 5.088 4.550 0.006 0.000 0.264 79 Y C 0.686 176.617 175.900 0.053 0.000 0.989 79 Y CA -0.574 57.610 58.100 0.140 0.000 1.100 79 Y CB 0.801 39.371 38.460 0.183 0.000 1.196 79 Y HN 0.333 nan 8.280 nan 0.000 0.631 80 G N 1.664 110.574 108.800 0.183 0.000 2.758 80 G HA2 -0.253 3.711 3.960 0.006 0.000 0.686 80 G HA3 -0.253 3.711 3.960 0.006 0.000 0.686 80 G C 0.622 175.561 174.900 0.064 0.000 1.389 80 G CA -0.169 44.993 45.100 0.102 0.000 0.845 80 G HN 0.460 nan 8.290 nan 0.000 0.572 81 K N -0.302 120.119 120.400 0.037 0.000 2.361 81 K HA 0.229 4.553 4.320 0.006 0.000 0.196 81 K C 0.532 177.141 176.600 0.016 0.000 1.039 81 K CA 1.530 57.830 56.287 0.023 0.000 1.001 81 K CB 0.226 32.737 32.500 0.018 0.000 0.795 81 K HN 0.840 nan 8.250 nan 0.000 0.495 82 D N -1.012 119.399 120.400 0.018 0.000 2.825 82 D HA 0.018 4.662 4.640 0.006 0.000 0.327 82 D C 0.402 176.704 176.300 0.004 0.000 1.277 82 D CA -0.788 53.215 54.000 0.006 0.000 0.950 82 D CB 0.588 41.392 40.800 0.007 0.000 1.438 82 D HN -0.132 nan 8.370 nan 0.000 0.526 83 Q N -0.882 118.914 119.800 -0.006 0.000 2.172 83 Q HA -0.140 4.203 4.340 0.006 0.000 0.200 83 Q C 1.788 177.793 176.000 0.008 0.000 0.964 83 Q CA 1.235 57.031 55.803 -0.012 0.000 0.855 83 Q CB 0.047 28.774 28.738 -0.017 0.000 0.918 83 Q HN 0.560 nan 8.270 nan 0.000 0.444 84 Q N 1.001 120.809 119.800 0.013 0.000 2.050 84 Q HA -0.206 4.137 4.340 0.006 0.000 0.202 84 Q C 1.685 177.704 176.000 0.032 0.000 0.980 84 Q CA 1.298 57.113 55.803 0.020 0.000 0.840 84 Q CB 0.177 28.923 28.738 0.014 0.000 0.898 84 Q HN 0.375 nan 8.270 nan 0.000 0.424 85 E N -0.198 120.024 120.200 0.036 0.000 2.106 85 E HA -0.186 4.167 4.350 0.006 0.000 0.192 85 E C 1.924 178.578 176.600 0.090 0.000 0.984 85 E CA 0.754 57.183 56.400 0.048 0.000 0.806 85 E CB -0.112 29.614 29.700 0.043 0.000 0.750 85 E HN 0.458 nan 8.360 nan 0.000 0.458 86 A N 1.691 124.581 122.820 0.117 0.000 1.908 86 A HA -0.194 4.129 4.320 0.006 0.000 0.218 86 A C 2.415 180.141 177.584 0.237 0.000 1.181 86 A CA 1.894 54.072 52.037 0.235 0.000 0.627 86 A CB -0.655 18.366 19.000 0.036 0.000 0.818 86 A HN 0.305 nan 8.150 nan 0.000 0.445 87 A N -0.249 122.644 122.820 0.121 0.000 1.877 87 A HA -0.059 4.264 4.320 0.006 0.000 0.216 87 A C 2.169 179.801 177.584 0.080 0.000 1.186 87 A CA 1.542 53.639 52.037 0.101 0.000 0.620 87 A CB -0.652 18.382 19.000 0.056 0.000 0.822 87 A HN 0.491 nan 8.150 nan 0.000 0.443 88 L N -0.581 120.673 121.223 0.053 0.000 2.083 88 L HA -0.166 4.178 4.340 0.006 0.000 0.209 88 L C 2.506 179.374 176.870 -0.003 0.000 1.083 88 L CA 0.997 55.849 54.840 0.021 0.000 0.752 88 L CB -0.657 41.408 42.059 0.010 0.000 0.899 88 L HN 0.241 nan 8.230 nan 0.000 0.433 89 V N -0.175 119.736 119.914 -0.006 0.000 2.295 89 V HA -0.294 3.829 4.120 0.006 0.000 0.246 89 V C 2.183 178.188 176.094 -0.149 0.000 1.049 89 V CA 1.927 64.136 62.300 -0.151 0.000 1.024 89 V CB -0.488 31.209 31.823 -0.211 0.000 0.648 89 V HN 0.435 nan 8.190 nan 0.000 0.447 90 D N -0.569 119.865 120.400 0.057 0.000 2.104 90 D HA -0.240 4.404 4.640 0.006 0.000 0.194 90 D C 2.058 178.398 176.300 0.066 0.000 0.994 90 D CA 1.748 55.823 54.000 0.125 0.000 0.830 90 D CB -0.297 40.625 40.800 0.203 0.000 0.959 90 D HN 0.393 nan 8.370 nan 0.000 0.452 91 M N 0.424 120.051 119.600 0.045 0.000 2.108 91 M HA -0.180 4.303 4.480 0.006 0.000 0.261 91 M C 1.947 178.266 176.300 0.033 0.000 1.066 91 M CA 1.201 56.519 55.300 0.030 0.000 1.107 91 M CB 0.109 32.716 32.600 0.011 0.000 1.356 91 M HN -0.137 nan 8.290 nan 0.000 0.406 92 V N 0.799 120.723 119.914 0.018 0.000 2.261 92 V HA -0.290 3.834 4.120 0.006 0.000 0.246 92 V C 2.000 178.141 176.094 0.078 0.000 1.047 92 V CA 2.325 64.667 62.300 0.071 0.000 1.015 92 V CB -1.160 30.662 31.823 -0.002 0.000 0.642 92 V HN 0.569 nan 8.190 nan 0.000 0.446 93 N N 0.255 118.945 118.700 -0.017 0.000 2.104 93 N HA -0.191 4.552 4.740 0.006 0.000 0.190 93 N C 1.480 177.040 175.510 0.084 0.000 1.024 93 N CA 1.612 54.674 53.050 0.021 0.000 0.853 93 N CB -0.222 38.310 38.487 0.075 0.000 1.008 93 N HN 0.444 nan 8.380 nan 0.000 0.424 94 D N -0.875 119.578 120.400 0.090 0.000 2.123 94 D HA -0.091 4.552 4.640 0.006 0.000 0.196 94 D C 1.863 178.226 176.300 0.104 0.000 0.992 94 D CA 1.393 55.445 54.000 0.087 0.000 0.833 94 D CB -0.873 39.968 40.800 0.069 0.000 0.954 94 D HN 0.446 nan 8.370 nan 0.000 0.455 95 G N 0.471 109.353 108.800 0.137 0.000 2.422 95 G HA2 -0.188 3.775 3.960 0.006 0.000 0.218 95 G HA3 -0.188 3.775 3.960 0.006 0.000 0.218 95 G C 1.869 176.969 174.900 0.332 0.000 1.146 95 G CA 0.739 45.961 45.100 0.204 0.000 0.769 95 G HN 0.235 nan 8.290 nan 0.000 0.547 96 V N 0.967 121.030 119.914 0.249 0.000 2.287 96 V HA -0.188 3.935 4.120 0.006 0.000 0.248 96 V C 2.691 178.830 176.094 0.075 0.000 1.053 96 V CA 2.385 64.709 62.300 0.041 0.000 1.027 96 V CB -0.394 31.368 31.823 -0.103 0.000 0.646 96 V HN 0.492 nan 8.190 nan 0.000 0.447 97 E N 0.712 120.964 120.200 0.086 0.000 2.085 97 E HA -0.252 4.102 4.350 0.006 0.000 0.194 97 E C 1.764 178.429 176.600 0.109 0.000 0.994 97 E CA 1.931 58.384 56.400 0.089 0.000 0.801 97 E CB -0.455 29.291 29.700 0.078 0.000 0.743 97 E HN 0.607 nan 8.360 nan 0.000 0.453 98 D N -0.298 120.169 120.400 0.112 0.000 2.104 98 D HA -0.166 4.477 4.640 0.006 0.000 0.194 98 D C 1.882 178.268 176.300 0.143 0.000 0.994 98 D CA 1.176 55.242 54.000 0.111 0.000 0.830 98 D CB -0.430 40.423 40.800 0.089 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.799 122.121 121.223 0.164 0.000 2.093 99 L HA -0.043 4.301 4.340 0.006 0.000 0.208 99 L C 2.214 179.258 176.870 0.289 0.000 1.085 99 L CA 1.470 56.430 54.840 0.201 0.000 0.755 99 L CB -0.399 41.752 42.059 0.154 0.000 0.904 99 L HN -0.121 nan 8.230 nan 0.000 0.435 100 R N -1.367 119.269 120.500 0.225 0.000 2.091 100 R HA -0.194 4.150 4.340 0.006 0.000 0.238 100 R C 2.333 178.812 176.300 0.298 0.000 1.136 100 R CA 1.979 58.231 56.100 0.254 0.000 0.959 100 R CB -0.590 29.802 30.300 0.153 0.000 0.856 100 R HN 0.515 nan 8.270 nan 0.000 0.437 101 C N 0.700 120.132 119.300 0.221 0.000 2.429 101 C HA -0.044 4.419 4.460 0.006 0.000 0.277 101 C C 2.372 177.496 174.990 0.223 0.000 1.262 101 C CA 0.819 59.952 59.018 0.192 0.000 1.733 101 C CB -0.627 27.193 27.740 0.134 0.000 2.010 101 C HN 0.517 nan 8.230 nan 0.000 0.483 102 K N -0.284 120.276 120.400 0.266 0.000 2.057 102 K HA -0.196 4.128 4.320 0.006 0.000 0.207 102 K C 1.944 178.779 176.600 0.391 0.000 1.049 102 K CA 1.693 58.179 56.287 0.331 0.000 0.931 102 K CB -0.434 32.288 32.500 0.371 0.000 0.714 102 K HN 0.664 nan 8.250 nan 0.000 0.440 103 Y N 1.807 122.288 120.300 0.301 0.000 2.145 103 Y HA -0.212 4.340 4.550 0.004 0.000 0.286 103 Y C 1.940 177.855 175.900 0.025 0.000 1.145 103 Y CA 1.408 59.565 58.100 0.094 0.000 1.148 103 Y CB -0.186 38.368 38.460 0.157 0.000 0.981 103 Y HN -0.089 nan 8.280 nan 0.000 0.507 104 I N -0.687 120.025 120.570 0.236 0.000 2.226 104 I HA -0.339 3.834 4.170 0.006 0.000 0.245 104 I C 2.830 179.037 176.117 0.150 0.000 1.100 104 I CA 1.666 63.097 61.300 0.218 0.000 1.374 104 I CB -0.659 37.517 38.000 0.294 0.000 1.057 104 I HN 0.277 nan 8.210 nan 0.000 0.413 105 S N 0.960 116.728 115.700 0.114 0.000 2.359 105 S HA -0.231 4.242 4.470 0.006 0.000 0.224 105 S C 2.059 176.666 174.600 0.012 0.000 1.035 105 S CA 1.727 59.978 58.200 0.086 0.000 1.018 105 S CB -0.427 62.830 63.200 0.096 0.000 0.876 105 S HN 0.346 nan 8.310 nan 0.000 0.448 106 L N 1.819 122.986 121.223 -0.093 0.000 1.971 106 L HA -0.087 4.257 4.340 0.006 0.000 0.215 106 L C 2.165 178.916 176.870 -0.198 0.000 1.072 106 L CA 1.903 56.613 54.840 -0.216 0.000 0.758 106 L CB -0.719 41.022 42.059 -0.530 0.000 0.889 106 L HN 0.319 nan 8.230 nan 0.000 0.433 107 I N -0.884 119.478 120.570 -0.346 0.000 2.151 107 I HA -0.341 3.832 4.170 0.006 0.000 0.243 107 I C 2.359 178.255 176.117 -0.369 0.000 1.080 107 I CA 1.927 62.983 61.300 -0.408 0.000 1.339 107 I CB -1.374 36.178 38.000 -0.747 0.000 1.039 107 I HN 0.357 nan 8.210 nan 0.000 0.409 108 Y N -0.601 119.635 120.300 -0.106 0.000 2.478 108 Y HA 0.042 4.595 4.550 0.005 0.000 0.261 108 Y C 2.322 178.197 175.900 -0.043 0.000 1.127 108 Y CA 0.577 58.633 58.100 -0.073 0.000 1.288 108 Y CB 0.127 38.550 38.460 -0.063 0.000 1.084 108 Y HN 0.034 nan 8.280 nan 0.000 0.530 109 T N -0.938 113.667 114.554 0.085 0.000 3.010 109 T HA 0.097 4.451 4.350 0.006 0.000 0.252 109 T C 0.005 174.727 174.700 0.036 0.000 0.963 109 T CA 0.278 62.417 62.100 0.065 0.000 0.952 109 T CB 0.049 68.958 68.868 0.069 0.000 1.182 109 T HN 0.501 nan 8.240 nan 0.000 0.495 110 N N -0.106 118.606 118.700 0.020 0.000 2.926 110 N HA 0.142 4.885 4.740 0.006 0.000 0.201 110 N C 0.083 175.590 175.510 -0.004 0.000 1.419 110 N CA -0.387 52.672 53.050 0.015 0.000 0.838 110 N CB -0.409 38.084 38.487 0.011 0.000 1.534 110 N HN -0.003 nan 8.380 nan 0.000 0.569 111 Y N 1.104 121.336 120.300 -0.114 0.000 2.114 111 Y HA -0.140 4.422 4.550 0.019 0.000 0.284 111 Y C 2.396 178.241 175.900 -0.092 0.000 1.143 111 Y CA 1.790 59.803 58.100 -0.144 0.000 1.135 111 Y CB 0.166 38.519 38.460 -0.179 0.000 0.980 111 Y HN 0.457 nan 8.280 nan 0.000 0.499 112 E N 0.324 120.591 120.200 0.111 0.000 2.031 112 E HA -0.198 4.155 4.350 0.006 0.000 0.193 112 E C 2.267 178.847 176.600 -0.033 0.000 0.994 112 E CA 1.331 57.759 56.400 0.047 0.000 0.800 112 E CB -0.401 29.342 29.700 0.071 0.000 0.752 112 E HN 0.526 nan 8.360 nan 0.000 0.447 113 A N -0.041 122.768 122.820 -0.020 0.000 2.014 113 A HA 0.017 4.340 4.320 0.006 0.000 0.218 113 A C 2.240 179.802 177.584 -0.035 0.000 1.163 113 A CA 1.564 53.589 52.037 -0.020 0.000 0.652 113 A CB -0.416 18.582 19.000 -0.003 0.000 0.808 113 A HN 0.345 nan 8.150 nan 0.000 0.449 114 G N -0.905 107.857 108.800 -0.063 0.000 2.796 114 G HA2 0.005 3.968 3.960 0.006 0.000 0.210 114 G HA3 0.005 3.968 3.960 0.006 0.000 0.210 114 G C 1.411 176.267 174.900 -0.074 0.000 1.146 114 G CA 0.679 45.750 45.100 -0.048 0.000 0.779 114 G HN 0.516 nan 8.290 nan 0.000 0.535 115 K N 0.734 121.012 120.400 -0.204 0.000 2.057 115 K HA -0.114 4.209 4.320 0.006 0.000 0.207 115 K C 1.704 178.267 176.600 -0.061 0.000 1.049 115 K CA 1.598 57.730 56.287 -0.259 0.000 0.931 115 K CB -0.017 32.156 32.500 -0.545 0.000 0.714 115 K HN 0.071 nan 8.250 nan 0.000 0.440 116 D N 0.978 121.352 120.400 -0.043 0.000 2.117 116 D HA -0.138 4.506 4.640 0.006 0.000 0.198 116 D C 1.547 177.870 176.300 0.037 0.000 0.982 116 D CA 1.127 55.128 54.000 0.002 0.000 0.828 116 D CB -0.335 40.462 40.800 -0.005 0.000 0.967 116 D HN 0.241 nan 8.370 nan 0.000 0.464 117 D N -0.419 120.006 120.400 0.040 0.000 2.117 117 D HA -0.163 4.480 4.640 0.006 0.000 0.197 117 D C 1.879 178.227 176.300 0.080 0.000 0.987 117 D CA 0.626 54.656 54.000 0.050 0.000 0.829 117 D CB -0.409 40.418 40.800 0.045 0.000 0.961 117 D HN 0.263 nan 8.370 nan 0.000 0.460 118 Y N 1.102 121.395 120.300 -0.012 0.000 2.145 118 Y HA -0.220 4.332 4.550 0.003 0.000 0.286 118 Y C 2.201 178.130 175.900 0.047 0.000 1.145 118 Y CA 1.215 59.326 58.100 0.018 0.000 1.148 118 Y CB -0.296 38.162 38.460 -0.003 0.000 0.981 118 Y HN -0.184 nan 8.280 nan 0.000 0.507 119 V N 0.593 120.650 119.914 0.238 0.000 2.407 119 V HA -0.313 3.811 4.120 0.006 0.000 0.248 119 V C 2.195 178.330 176.094 0.069 0.000 1.055 119 V CA 2.230 64.630 62.300 0.167 0.000 1.049 119 V CB -0.623 31.288 31.823 0.148 0.000 0.662 119 V HN 0.331 nan 8.190 nan 0.000 0.455 120 K N 0.503 120.929 120.400 0.044 0.000 2.063 120 K HA -0.157 4.167 4.320 0.006 0.000 0.208 120 K C 2.176 178.773 176.600 -0.005 0.000 1.048 120 K CA 1.658 57.957 56.287 0.020 0.000 0.928 120 K CB -0.392 32.117 32.500 0.015 0.000 0.713 120 K HN 0.494 nan 8.250 nan 0.000 0.442 121 A N 1.070 123.862 122.820 -0.047 0.000 2.119 121 A HA -0.009 4.314 4.320 0.006 0.000 0.216 121 A C 1.955 179.468 177.584 -0.118 0.000 1.152 121 A CA 0.448 52.432 52.037 -0.089 0.000 0.708 121 A CB -0.371 18.552 19.000 -0.129 0.000 0.805 121 A HN 0.207 nan 8.150 nan 0.000 0.460 122 L N -0.018 121.131 121.223 -0.124 0.000 2.013 122 L HA -0.162 4.181 4.340 0.006 0.000 0.212 122 L C -0.558 176.310 176.870 -0.003 0.000 1.073 122 L CA 2.111 56.894 54.840 -0.096 0.000 0.753 122 L CB -1.059 41.023 42.059 0.037 0.000 0.890 122 L HN 0.254 nan 8.230 nan 0.000 0.432 123 P HA -0.129 nan 4.420 nan 0.000 0.216 123 P C 1.445 178.847 177.300 0.170 0.000 1.150 123 P CA 1.683 64.952 63.100 0.281 0.000 0.837 123 P CB -0.273 31.584 31.700 0.262 0.000 0.786 124 G N -0.294 108.540 108.800 0.057 0.000 2.432 124 G HA2 -0.237 3.727 3.960 0.006 0.000 0.219 124 G HA3 -0.237 3.727 3.960 0.006 0.000 0.219 124 G C 1.532 176.388 174.900 -0.073 0.000 1.135 124 G CA 0.553 45.653 45.100 -0.001 0.000 0.767 124 G HN 0.228 nan 8.290 nan 0.000 0.550 125 Q N -0.242 119.499 119.800 -0.097 0.000 2.245 125 Q HA 0.198 4.542 4.340 0.006 0.000 0.201 125 Q C 2.611 178.525 176.000 -0.143 0.000 0.955 125 Q CA 0.418 56.146 55.803 -0.125 0.000 0.870 125 Q CB -0.040 28.621 28.738 -0.127 0.000 0.945 125 Q HN 0.492 nan 8.270 nan 0.000 0.461 126 L N 0.016 121.110 121.223 -0.216 0.000 2.249 126 L HA -0.016 4.327 4.340 0.006 0.000 0.207 126 L C 2.407 178.943 176.870 -0.556 0.000 1.090 126 L CA 0.438 55.064 54.840 -0.356 0.000 0.802 126 L CB -0.206 41.469 42.059 -0.640 0.000 0.947 126 L HN 0.113 nan 8.230 nan 0.000 0.453 127 K N 0.748 120.854 120.400 -0.490 0.000 2.089 127 K HA -0.199 4.124 4.320 0.006 0.000 0.210 127 K C -0.578 175.858 176.600 -0.274 0.000 1.048 127 K CA 1.786 57.913 56.287 -0.267 0.000 0.926 127 K CB -0.746 31.767 32.500 0.023 0.000 0.714 127 K HN 0.153 nan 8.250 nan 0.000 0.448 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 0.688 177.671 177.300 -0.528 0.000 1.150 128 P CA 1.334 64.138 63.100 -0.494 0.000 0.843 128 P CB -0.046 31.241 31.700 -0.689 0.000 0.787 129 F N -0.288 119.527 119.950 -0.226 0.000 2.206 129 F HA -0.073 4.456 4.527 0.003 0.000 0.298 129 F C 2.484 178.137 175.800 -0.245 0.000 1.090 129 F CA 1.010 58.862 58.000 -0.246 0.000 1.323 129 F CB -1.341 37.492 39.000 -0.278 0.000 1.028 129 F HN -0.054 nan 8.300 nan 0.000 0.492 130 E N 0.474 120.618 120.200 -0.094 0.000 2.051 130 E HA -0.166 4.187 4.350 0.006 0.000 0.192 130 E C 2.086 178.663 176.600 -0.038 0.000 0.991 130 E CA 2.178 58.553 56.400 -0.042 0.000 0.799 130 E CB -0.484 29.264 29.700 0.079 0.000 0.748 130 E HN 0.241 nan 8.360 nan 0.000 0.449 131 T N 1.011 115.526 114.554 -0.065 0.000 2.684 131 T HA -0.159 4.195 4.350 0.006 0.000 0.267 131 T C 1.847 176.504 174.700 -0.071 0.000 1.036 131 T CA 1.502 63.564 62.100 -0.063 0.000 1.148 131 T CB -0.358 68.459 68.868 -0.085 0.000 0.863 131 T HN 0.125 nan 8.240 nan 0.000 0.436 132 L N 0.222 121.388 121.223 -0.094 0.000 2.012 132 L HA -0.127 4.216 4.340 0.006 0.000 0.210 132 L C 2.511 179.337 176.870 -0.074 0.000 1.073 132 L CA 0.876 55.669 54.840 -0.078 0.000 0.748 132 L CB -0.642 41.375 42.059 -0.069 0.000 0.891 132 L HN 0.209 nan 8.230 nan 0.000 0.431 133 L N 0.132 121.296 121.223 -0.099 0.000 2.012 133 L HA -0.239 4.105 4.340 0.006 0.000 0.210 133 L C 2.972 179.807 176.870 -0.059 0.000 1.073 133 L CA 2.321 57.096 54.840 -0.108 0.000 0.748 133 L CB -1.233 40.736 42.059 -0.151 0.000 0.891 133 L HN 0.452 nan 8.230 nan 0.000 0.431 134 S N -1.580 114.095 115.700 -0.042 0.000 2.419 134 S HA -0.236 4.237 4.470 0.006 0.000 0.235 134 S C 1.726 176.311 174.600 -0.024 0.000 1.019 134 S CA 1.181 59.366 58.200 -0.024 0.000 0.982 134 S CB -0.380 62.812 63.200 -0.013 0.000 0.789 134 S HN 0.619 nan 8.310 nan 0.000 0.490 135 Q N 0.560 120.342 119.800 -0.030 0.000 2.319 135 Q HA 0.292 4.635 4.340 0.006 0.000 0.202 135 Q C -0.158 175.830 176.000 -0.019 0.000 0.896 135 Q CA -0.076 55.713 55.803 -0.024 0.000 0.942 135 Q CB 0.169 28.890 28.738 -0.028 0.000 1.083 135 Q HN 0.530 nan 8.270 nan 0.000 0.510 136 N N 0.987 119.675 118.700 -0.021 0.000 2.706 136 N HA 0.056 4.800 4.740 0.006 0.000 0.240 136 N C -1.204 174.300 175.510 -0.011 0.000 1.039 136 N CA -0.106 52.937 53.050 -0.011 0.000 0.888 136 N CB 0.255 38.738 38.487 -0.007 0.000 1.128 136 N HN 0.001 nan 8.380 nan 0.000 0.512 137 Q N 2.028 121.824 119.800 -0.007 0.000 2.435 137 Q HA -0.206 4.137 4.340 0.006 0.000 0.312 137 Q C 0.721 176.710 176.000 -0.017 0.000 1.333 137 Q CA 0.757 56.554 55.803 -0.009 0.000 0.883 137 Q CB -1.980 26.755 28.738 -0.006 0.000 1.170 137 Q HN 0.947 nan 8.270 nan 0.000 0.443 138 G N -1.221 107.569 108.800 -0.017 0.000 2.233 138 G HA2 -0.164 3.799 3.960 0.006 0.000 0.270 138 G HA3 -0.164 3.799 3.960 0.006 0.000 0.270 138 G C 0.835 175.723 174.900 -0.021 0.000 1.011 138 G CA 0.819 45.909 45.100 -0.017 0.000 0.762 138 G HN 1.735 nan 8.290 nan 0.000 0.511 139 G N -1.190 107.592 108.800 -0.030 0.000 2.155 139 G HA2 -0.317 3.647 3.960 0.006 0.000 0.257 139 G HA3 -0.317 3.647 3.960 0.006 0.000 0.257 139 G C 0.863 175.743 174.900 -0.032 0.000 0.983 139 G CA 1.391 46.469 45.100 -0.037 0.000 0.676 139 G HN 0.949 nan 8.290 nan 0.000 0.528 140 K N -0.172 120.199 120.400 -0.048 0.000 2.393 140 K HA 0.192 4.515 4.320 0.006 0.000 0.193 140 K C 2.155 178.660 176.600 -0.158 0.000 1.026 140 K CA 1.198 57.441 56.287 -0.074 0.000 1.064 140 K CB 0.252 32.718 32.500 -0.058 0.000 0.833 140 K HN 0.630 nan 8.250 nan 0.000 0.521 141 T N -2.135 112.303 114.554 -0.193 0.000 2.312 141 T HA 0.310 4.663 4.350 0.006 0.000 0.175 141 T C 0.197 174.514 174.700 -0.638 0.000 0.727 141 T CA -0.424 61.401 62.100 -0.457 0.000 1.333 141 T CB -0.031 68.707 68.868 -0.216 0.000 2.928 141 T HN -0.145 nan 8.240 nan 0.000 0.403 142 F N -0.692 119.298 119.950 0.067 0.000 2.671 142 F HA 0.673 5.203 4.527 0.005 0.000 0.373 142 F C 1.236 177.064 175.800 0.047 0.000 1.122 142 F CA -1.408 56.658 58.000 0.111 0.000 1.082 142 F CB 0.675 39.687 39.000 0.021 0.000 1.399 142 F HN 0.179 nan 8.300 nan 0.000 0.509 143 I N 0.361 121.070 120.570 0.231 0.000 2.439 143 I HA 0.051 4.224 4.170 0.006 0.000 0.251 143 I C -0.028 176.094 176.117 0.008 0.000 1.139 143 I CA 1.189 62.484 61.300 -0.010 0.000 1.438 143 I CB 0.064 38.013 38.000 -0.086 0.000 1.085 143 I HN 0.090 nan 8.210 nan 0.000 0.427 144 V N 0.983 120.924 119.914 0.045 0.000 2.577 144 V HA 0.728 4.851 4.120 0.006 0.000 0.303 144 V C 0.327 176.459 176.094 0.064 0.000 1.042 144 V CA -0.334 61.980 62.300 0.025 0.000 0.872 144 V CB 0.552 32.364 31.823 -0.019 0.000 0.998 144 V HN 0.576 nan 8.190 nan 0.000 0.423 145 G N 4.842 113.682 108.800 0.066 0.000 2.645 145 G HA2 -0.183 3.780 3.960 0.006 0.000 0.246 145 G HA3 -0.183 3.780 3.960 0.006 0.000 0.246 145 G C 0.027 175.021 174.900 0.157 0.000 1.322 145 G CA 0.386 45.534 45.100 0.080 0.000 0.898 145 G HN 1.134 nan 8.290 nan 0.000 0.573 146 D N -0.017 120.473 120.400 0.150 0.000 2.462 146 D HA 0.244 4.887 4.640 0.006 0.000 0.221 146 D C 0.839 177.317 176.300 0.298 0.000 1.173 146 D CA 0.792 54.941 54.000 0.248 0.000 0.831 146 D CB -0.050 40.837 40.800 0.143 0.000 1.001 146 D HN 1.030 nan 8.370 nan 0.000 0.499 147 Q N -0.633 119.204 119.800 0.061 0.000 2.397 147 Q HA 0.448 4.791 4.340 0.006 0.000 0.275 147 Q C -0.542 174.913 176.000 -0.909 0.000 1.090 147 Q CA -1.136 54.450 55.803 -0.362 0.000 0.809 147 Q CB 1.956 30.590 28.738 -0.175 0.000 1.362 147 Q HN 0.065 nan 8.270 nan 0.000 0.431 148 I N 2.296 121.950 120.570 -1.527 0.000 2.872 148 I HA 0.044 4.217 4.170 0.006 0.000 0.291 148 I C -0.319 175.524 176.117 -0.458 0.000 1.216 148 I CA 0.776 61.383 61.300 -1.155 0.000 1.424 148 I CB 0.657 38.135 38.000 -0.869 0.000 1.351 148 I HN 0.932 nan 8.210 nan 0.000 0.592 149 S N 5.139 120.642 115.700 -0.329 0.000 2.661 149 S HA 0.345 4.819 4.470 0.006 0.000 0.285 149 S C 0.583 175.117 174.600 -0.109 0.000 1.138 149 S CA -0.633 57.452 58.200 -0.192 0.000 0.855 149 S CB 1.139 64.169 63.200 -0.283 0.000 1.136 149 S HN 0.653 nan 8.310 nan 0.000 0.484 150 F N 0.582 120.494 119.950 -0.063 0.000 2.154 150 F HA 0.090 4.620 4.527 0.005 0.000 0.301 150 F C 2.250 178.037 175.800 -0.022 0.000 1.087 150 F CA 1.106 59.100 58.000 -0.009 0.000 1.274 150 F CB -1.161 37.730 39.000 -0.183 0.000 1.009 150 F HN 0.663 nan 8.300 nan 0.000 0.485 151 A N 0.706 123.026 122.820 -0.834 0.000 1.972 151 A HA -0.189 4.134 4.320 0.006 0.000 0.219 151 A C 2.031 179.487 177.584 -0.214 0.000 1.169 151 A CA 1.869 53.597 52.037 -0.515 0.000 0.635 151 A CB -1.040 17.601 19.000 -0.598 0.000 0.810 151 A HN 0.538 nan 8.150 nan 0.000 0.446 152 D N -1.183 119.096 120.400 -0.201 0.000 2.117 152 D HA -0.170 4.473 4.640 0.006 0.000 0.197 152 D C 1.661 177.855 176.300 -0.176 0.000 0.987 152 D CA 1.566 55.491 54.000 -0.125 0.000 0.829 152 D CB -0.265 40.389 40.800 -0.245 0.000 0.961 152 D HN 0.629 nan 8.370 nan 0.000 0.460 153 Y N 0.984 121.251 120.300 -0.054 0.000 2.242 153 Y HA -0.131 4.423 4.550 0.005 0.000 0.291 153 Y C 2.295 178.167 175.900 -0.047 0.000 1.137 153 Y CA 0.795 58.861 58.100 -0.056 0.000 1.181 153 Y CB -0.517 37.897 38.460 -0.076 0.000 0.989 153 Y HN -0.059 nan 8.280 nan 0.000 0.527 154 N N 0.466 119.223 118.700 0.095 0.000 2.106 154 N HA -0.148 4.595 4.740 0.006 0.000 0.188 154 N C 1.831 177.314 175.510 -0.045 0.000 1.029 154 N CA 0.913 53.980 53.050 0.029 0.000 0.848 154 N CB -0.513 37.993 38.487 0.033 0.000 1.007 154 N HN 0.267 nan 8.380 nan 0.000 0.423 155 L N 0.600 121.763 121.223 -0.101 0.000 2.012 155 L HA -0.069 4.275 4.340 0.006 0.000 0.210 155 L C 2.158 178.983 176.870 -0.076 0.000 1.073 155 L CA 1.401 56.125 54.840 -0.192 0.000 0.748 155 L CB -1.178 40.755 42.059 -0.210 0.000 0.891 155 L HN 0.307 nan 8.230 nan 0.000 0.431 156 L N -0.223 121.005 121.223 0.008 0.000 2.012 156 L HA -0.244 4.100 4.340 0.006 0.000 0.210 156 L C 2.202 179.082 176.870 0.016 0.000 1.073 156 L CA 2.368 57.212 54.840 0.008 0.000 0.748 156 L CB -0.999 41.019 42.059 -0.068 0.000 0.891 156 L HN 0.501 nan 8.230 nan 0.000 0.431 157 D N -0.944 119.475 120.400 0.031 0.000 2.104 157 D HA -0.264 4.380 4.640 0.006 0.000 0.194 157 D C 2.163 178.465 176.300 0.005 0.000 0.994 157 D CA 1.692 55.721 54.000 0.049 0.000 0.830 157 D CB -0.224 40.613 40.800 0.062 0.000 0.959 157 D HN 0.326 nan 8.370 nan 0.000 0.452 158 L N 0.070 121.272 121.223 -0.035 0.000 2.042 158 L HA -0.108 4.235 4.340 0.006 0.000 0.210 158 L C 2.174 179.077 176.870 0.054 0.000 1.076 158 L CA 1.528 56.349 54.840 -0.033 0.000 0.749 158 L CB -0.444 41.535 42.059 -0.132 0.000 0.893 158 L HN 0.199 nan 8.230 nan 0.000 0.432 159 L N -1.474 119.742 121.223 -0.011 0.000 2.056 159 L HA -0.218 4.125 4.340 0.006 0.000 0.207 159 L C 2.483 179.404 176.870 0.085 0.000 1.078 159 L CA 1.152 56.012 54.840 0.033 0.000 0.749 159 L CB -0.646 41.424 42.059 0.019 0.000 0.901 159 L HN 0.284 nan 8.230 nan 0.000 0.433 160 L N 0.241 121.502 121.223 0.064 0.000 2.046 160 L HA -0.213 4.130 4.340 0.006 0.000 0.208 160 L C 2.598 179.507 176.870 0.066 0.000 1.077 160 L CA 1.494 56.380 54.840 0.076 0.000 0.747 160 L CB -0.577 41.537 42.059 0.092 0.000 0.896 160 L HN 0.351 nan 8.230 nan 0.000 0.432 161 I N -3.152 117.424 120.570 0.010 0.000 2.394 161 I HA -0.236 3.937 4.170 0.006 0.000 0.251 161 I C 2.222 178.278 176.117 -0.102 0.000 1.136 161 I CA 1.480 62.724 61.300 -0.093 0.000 1.425 161 I CB -0.597 37.217 38.000 -0.309 0.000 1.079 161 I HN 0.188 nan 8.210 nan 0.000 0.425 162 H N 1.323 120.383 119.070 -0.017 0.000 2.428 162 H HA 0.008 4.566 4.556 0.002 0.000 0.296 162 H C 2.070 177.468 175.328 0.116 0.000 1.062 162 H CA 1.597 57.702 56.048 0.094 0.000 1.350 162 H CB 0.001 29.820 29.762 0.095 0.000 1.403 162 H HN 0.457 nan 8.280 nan 0.000 0.533 163 E N -0.063 120.244 120.200 0.179 0.000 2.204 163 E HA -0.117 4.236 4.350 0.006 0.000 0.195 163 E C 1.974 178.641 176.600 0.111 0.000 0.990 163 E CA 1.006 57.488 56.400 0.137 0.000 0.821 163 E CB 0.165 29.931 29.700 0.110 0.000 0.750 163 E HN 0.249 nan 8.360 nan 0.000 0.477 164 V N 1.057 121.029 119.914 0.097 0.000 2.379 164 V HA -0.201 3.922 4.120 0.006 0.000 0.245 164 V C 2.197 178.351 176.094 0.101 0.000 1.044 164 V CA 1.110 63.460 62.300 0.085 0.000 1.036 164 V CB -0.257 31.608 31.823 0.070 0.000 0.664 164 V HN 0.221 nan 8.190 nan 0.000 0.453 165 L N 0.553 121.848 121.223 0.120 0.000 2.056 165 L HA 0.171 4.514 4.340 0.006 0.000 0.207 165 L C 1.271 178.220 176.870 0.133 0.000 1.078 165 L CA 2.083 57.005 54.840 0.137 0.000 0.749 165 L CB -0.324 41.822 42.059 0.145 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 A N -0.461 122.452 122.820 0.154 0.000 3.082 166 A HA 0.581 4.905 4.320 0.006 0.000 0.328 166 A C -2.539 175.124 177.584 0.131 0.000 1.089 166 A CA -1.147 50.980 52.037 0.149 0.000 0.802 166 A CB -0.331 18.788 19.000 0.199 0.000 1.138 166 A HN 0.080 nan 8.150 nan 0.000 0.474 167 P HA 0.197 nan 4.420 nan 0.000 0.261 167 P C 1.241 178.592 177.300 0.085 0.000 1.173 167 P CA 2.431 65.583 63.100 0.087 0.000 0.760 167 P CB 0.632 32.373 31.700 0.068 0.000 0.783 168 G N 2.420 111.272 108.800 0.085 0.000 2.179 168 G HA2 -0.377 3.587 3.960 0.006 0.000 0.260 168 G HA3 -0.377 3.587 3.960 0.006 0.000 0.260 168 G C 1.166 176.125 174.900 0.099 0.000 0.977 168 G CA 0.215 45.361 45.100 0.078 0.000 0.641 168 G HN 0.706 nan 8.290 nan 0.000 0.533 169 C N -1.029 118.352 119.300 0.136 0.000 2.419 169 C HA 0.303 4.767 4.460 0.006 0.000 0.281 169 C C 2.298 177.439 174.990 0.251 0.000 1.336 169 C CA 1.106 60.234 59.018 0.183 0.000 1.770 169 C CB -0.966 26.901 27.740 0.212 0.000 1.929 169 C HN 0.284 nan 8.230 nan 0.000 0.509 170 L N 1.602 122.956 121.223 0.219 0.000 2.599 170 L HA 0.113 4.457 4.340 0.006 0.000 0.230 170 L C 1.837 178.808 176.870 0.168 0.000 1.141 170 L CA 1.162 56.163 54.840 0.269 0.000 0.877 170 L CB -1.185 40.989 42.059 0.192 0.000 1.009 170 L HN 0.312 nan 8.230 nan 0.000 0.447 171 D N 0.326 120.776 120.400 0.085 0.000 2.178 171 D HA -0.128 4.516 4.640 0.006 0.000 0.201 171 D C 2.105 178.360 176.300 -0.075 0.000 0.980 171 D CA 1.343 55.351 54.000 0.013 0.000 0.842 171 D CB 0.180 40.981 40.800 0.003 0.000 0.948 171 D HN 0.299 nan 8.370 nan 0.000 0.472 172 A N -0.483 122.221 122.820 -0.193 0.000 2.206 172 A HA 0.028 4.351 4.320 0.006 0.000 0.211 172 A C 0.199 177.304 177.584 -0.799 0.000 1.158 172 A CA 0.238 51.946 52.037 -0.548 0.000 0.761 172 A CB -0.240 18.284 19.000 -0.793 0.000 0.801 172 A HN 0.081 nan 8.150 nan 0.000 0.473 173 F N -1.032 118.925 119.950 0.011 0.000 2.686 173 F HA 0.360 4.886 4.527 -0.001 0.000 0.365 173 F C -2.116 173.690 175.800 0.010 0.000 1.196 173 F CA -2.306 55.699 58.000 0.008 0.000 1.198 173 F CB 1.496 40.504 39.000 0.014 0.000 1.454 173 F HN -0.032 nan 8.300 nan 0.000 0.539 174 P HA -0.162 nan 4.420 nan 0.000 0.216 174 P C 1.783 179.133 177.300 0.084 0.000 1.150 174 P CA 1.068 64.209 63.100 0.069 0.000 0.837 174 P CB 0.486 32.203 31.700 0.029 0.000 0.786 175 L N -1.417 119.860 121.223 0.090 0.000 2.072 175 L HA -0.050 4.294 4.340 0.006 0.000 0.205 175 L C 2.439 179.356 176.870 0.078 0.000 1.079 175 L CA 1.504 56.381 54.840 0.061 0.000 0.752 175 L CB -1.824 40.251 42.059 0.026 0.000 0.906 175 L HN -0.048 nan 8.230 nan 0.000 0.436 176 L N -1.474 119.802 121.223 0.089 0.000 2.083 176 L HA -0.228 4.115 4.340 0.006 0.000 0.209 176 L C 2.571 179.540 176.870 0.166 0.000 1.083 176 L CA 0.978 55.873 54.840 0.092 0.000 0.752 176 L CB -0.499 41.592 42.059 0.054 0.000 0.899 176 L HN 0.217 nan 8.230 nan 0.000 0.433 177 S N -0.311 115.478 115.700 0.147 0.000 2.348 177 S HA -0.199 4.274 4.470 0.006 0.000 0.221 177 S C 2.165 176.822 174.600 0.094 0.000 1.033 177 S CA 1.366 59.636 58.200 0.117 0.000 1.010 177 S CB -0.267 62.990 63.200 0.095 0.000 0.891 177 S HN 0.514 nan 8.310 nan 0.000 0.442 178 A N 0.180 123.052 122.820 0.086 0.000 1.933 178 A HA -0.129 4.195 4.320 0.006 0.000 0.218 178 A C 1.953 179.578 177.584 0.069 0.000 1.175 178 A CA 1.720 53.792 52.037 0.059 0.000 0.628 178 A CB -0.975 18.050 19.000 0.043 0.000 0.814 178 A HN 0.651 nan 8.150 nan 0.000 0.444 179 Y N 0.622 120.898 120.300 -0.040 0.000 2.145 179 Y HA -0.197 4.356 4.550 0.006 0.000 0.286 179 Y C 2.291 178.157 175.900 -0.056 0.000 1.145 179 Y CA 2.040 60.100 58.100 -0.066 0.000 1.148 179 Y CB -0.407 38.015 38.460 -0.063 0.000 0.981 179 Y HN 0.060 nan 8.280 nan 0.000 0.507 180 V N 0.431 120.370 119.914 0.041 0.000 2.287 180 V HA -0.321 3.803 4.120 0.006 0.000 0.248 180 V C 2.639 178.682 176.094 -0.085 0.000 1.053 180 V CA 2.094 64.360 62.300 -0.056 0.000 1.027 180 V CB -1.618 30.231 31.823 0.042 0.000 0.646 180 V HN 0.661 nan 8.190 nan 0.000 0.447 181 G N -0.703 108.076 108.800 -0.036 0.000 2.418 181 G HA2 -0.312 3.651 3.960 0.006 0.000 0.217 181 G HA3 -0.312 3.651 3.960 0.006 0.000 0.217 181 G C 1.710 176.568 174.900 -0.068 0.000 1.158 181 G CA 1.063 46.142 45.100 -0.035 0.000 0.771 181 G HN 0.442 nan 8.290 nan 0.000 0.545 182 R N -0.152 120.290 120.500 -0.098 0.000 2.070 182 R HA 0.077 4.421 4.340 0.006 0.000 0.232 182 R C 2.651 178.856 176.300 -0.158 0.000 1.138 182 R CA 1.205 57.230 56.100 -0.125 0.000 0.936 182 R CB -0.421 29.791 30.300 -0.148 0.000 0.839 182 R HN 0.367 nan 8.270 nan 0.000 0.429 183 L N 0.109 121.175 121.223 -0.261 0.000 2.046 183 L HA -0.139 4.204 4.340 0.006 0.000 0.208 183 L C 2.385 179.177 176.870 -0.131 0.000 1.077 183 L CA 1.288 55.985 54.840 -0.239 0.000 0.747 183 L CB -0.366 41.436 42.059 -0.428 0.000 0.896 183 L HN 0.245 nan 8.230 nan 0.000 0.432 184 S N -0.140 115.488 115.700 -0.119 0.000 2.465 184 S HA -0.111 4.362 4.470 0.006 0.000 0.241 184 S C 1.849 176.426 174.600 -0.038 0.000 1.000 184 S CA 1.094 59.256 58.200 -0.064 0.000 0.964 184 S CB -0.135 63.033 63.200 -0.054 0.000 0.763 184 S HN 0.507 nan 8.310 nan 0.000 0.512 185 A N 0.887 123.683 122.820 -0.041 0.000 2.267 185 A HA 0.231 4.554 4.320 0.006 0.000 0.213 185 A C 0.767 178.347 177.584 -0.007 0.000 1.192 185 A CA -0.316 51.708 52.037 -0.022 0.000 0.851 185 A CB 0.024 19.008 19.000 -0.027 0.000 0.881 185 A HN 0.328 nan 8.150 nan 0.000 0.494 186 R N 0.730 121.228 120.500 -0.004 0.000 2.486 186 R HA 0.079 4.422 4.340 0.006 0.000 0.303 186 R C -1.831 174.491 176.300 0.036 0.000 0.958 186 R CA -0.891 55.223 56.100 0.024 0.000 1.077 186 R CB 0.122 30.448 30.300 0.043 0.000 0.921 186 R HN 0.166 nan 8.270 nan 0.000 0.406 187 P HA -0.217 nan 4.420 nan 0.000 0.215 187 P C 0.505 177.838 177.300 0.054 0.000 1.157 187 P CA 1.406 64.529 63.100 0.038 0.000 0.874 187 P CB 0.228 31.948 31.700 0.034 0.000 0.790 188 K N -0.872 119.566 120.400 0.063 0.000 2.097 188 K HA -0.084 4.239 4.320 0.006 0.000 0.205 188 K C 2.146 178.813 176.600 0.113 0.000 1.050 188 K CA 0.963 57.299 56.287 0.081 0.000 0.938 188 K CB -0.745 31.796 32.500 0.068 0.000 0.718 188 K HN 0.137 nan 8.250 nan 0.000 0.442 189 L N 1.357 122.641 121.223 0.101 0.000 2.005 189 L HA -0.226 4.118 4.340 0.006 0.000 0.207 189 L C 2.610 179.538 176.870 0.096 0.000 1.072 189 L CA 1.442 56.355 54.840 0.121 0.000 0.744 189 L CB -0.274 41.845 42.059 0.100 0.000 0.895 189 L HN 0.165 nan 8.230 nan 0.000 0.433 190 K N -0.123 120.307 120.400 0.050 0.000 2.059 190 K HA -0.263 4.061 4.320 0.006 0.000 0.212 190 K C 1.922 178.538 176.600 0.027 0.000 1.050 190 K CA 1.782 58.080 56.287 0.019 0.000 0.927 190 K CB -0.166 32.343 32.500 0.015 0.000 0.714 190 K HN 0.391 nan 8.250 nan 0.000 0.447 191 A N 0.452 123.310 122.820 0.063 0.000 1.898 191 A HA -0.141 4.182 4.320 0.006 0.000 0.216 191 A C 2.003 179.643 177.584 0.093 0.000 1.181 191 A CA 1.331 53.409 52.037 0.069 0.000 0.620 191 A CB -0.770 18.279 19.000 0.082 0.000 0.819 191 A HN 0.541 nan 8.150 nan 0.000 0.442 192 F N 0.682 120.628 119.950 -0.006 0.000 2.113 192 F HA -0.097 4.433 4.527 0.005 0.000 0.297 192 F C 1.853 177.604 175.800 -0.082 0.000 1.103 192 F CA 1.601 59.603 58.000 0.004 0.000 1.248 192 F CB -0.328 38.696 39.000 0.039 0.000 0.999 192 F HN 0.124 nan 8.300 nan 0.000 0.475 193 L N -0.058 120.990 121.223 -0.291 0.000 2.191 193 L HA -0.182 4.162 4.340 0.006 0.000 0.212 193 L C 2.527 179.244 176.870 -0.255 0.000 1.103 193 L CA 1.089 55.574 54.840 -0.593 0.000 0.769 193 L CB -1.028 40.789 42.059 -0.403 0.000 0.908 193 L HN 0.284 nan 8.230 nan 0.000 0.438 194 A N -0.653 122.093 122.820 -0.123 0.000 2.178 194 A HA 0.032 4.355 4.320 0.006 0.000 0.211 194 A C 1.351 178.917 177.584 -0.030 0.000 1.157 194 A CA 0.454 52.467 52.037 -0.039 0.000 0.780 194 A CB -0.234 18.755 19.000 -0.018 0.000 0.828 194 A HN 0.419 nan 8.150 nan 0.000 0.476 195 S N -0.519 115.136 115.700 -0.074 0.000 2.601 195 S HA 0.371 4.845 4.470 0.006 0.000 0.271 195 S C -1.742 172.836 174.600 -0.036 0.000 1.305 195 S CA -0.961 57.208 58.200 -0.051 0.000 1.022 195 S CB 1.013 64.177 63.200 -0.060 0.000 0.940 195 S HN 0.029 nan 8.310 nan 0.000 0.525 196 P HA -0.172 nan 4.420 nan 0.000 0.217 196 P C 1.409 178.701 177.300 -0.013 0.000 1.148 196 P CA 1.606 64.700 63.100 -0.010 0.000 0.828 196 P CB -0.102 31.595 31.700 -0.004 0.000 0.783 197 E N -1.781 118.411 120.200 -0.013 0.000 2.265 197 E HA -0.237 4.116 4.350 0.006 0.000 0.196 197 E C 1.711 178.317 176.600 0.009 0.000 0.996 197 E CA 0.884 57.295 56.400 0.019 0.000 0.832 197 E CB -0.725 29.018 29.700 0.071 0.000 0.756 197 E HN 0.295 nan 8.360 nan 0.000 0.491 198 Y N 0.604 120.748 120.300 -0.260 0.000 2.284 198 Y HA 0.054 4.607 4.550 0.005 0.000 0.293 198 Y C 2.195 178.016 175.900 -0.133 0.000 1.140 198 Y CA 0.809 58.740 58.100 -0.280 0.000 1.153 198 Y CB -0.020 38.062 38.460 -0.630 0.000 1.114 198 Y HN -0.115 nan 8.280 nan 0.000 0.521 199 V N 1.578 121.514 119.914 0.037 0.000 2.392 199 V HA -0.315 3.808 4.120 0.006 0.000 0.249 199 V C 1.286 177.340 176.094 -0.067 0.000 1.059 199 V CA 2.204 64.506 62.300 0.002 0.000 1.051 199 V CB -0.666 31.185 31.823 0.047 0.000 0.658 199 V HN 0.474 nan 8.190 nan 0.000 0.455 200 N N -0.225 118.442 118.700 -0.055 0.000 2.398 200 N HA 0.091 4.834 4.740 0.006 0.000 0.188 200 N C 0.040 175.518 175.510 -0.054 0.000 1.122 200 N CA 0.167 53.191 53.050 -0.044 0.000 0.866 200 N CB 0.018 38.492 38.487 -0.021 0.000 0.970 200 N HN 0.264 nan 8.380 nan 0.000 0.462 201 L N 2.493 123.661 121.223 -0.092 0.000 2.312 201 L HA 0.399 4.742 4.340 0.006 0.000 0.281 201 L C -1.874 174.931 176.870 -0.108 0.000 1.070 201 L CA -2.350 52.441 54.840 -0.082 0.000 0.805 201 L CB 0.753 42.766 42.059 -0.077 0.000 1.174 201 L HN -0.034 nan 8.230 nan 0.000 0.434 202 P HA 0.201 nan 4.420 nan 0.000 0.274 202 P C 1.126 178.392 177.300 -0.055 0.000 1.231 202 P CA -0.274 62.786 63.100 -0.066 0.000 0.790 202 P CB 1.155 32.822 31.700 -0.054 0.000 0.951 203 I N 0.695 121.237 120.570 -0.047 0.000 2.179 203 I HA -0.239 3.935 4.170 0.006 0.000 0.242 203 I C 1.011 177.170 176.117 0.070 0.000 1.088 203 I CA 1.692 62.995 61.300 0.005 0.000 1.357 203 I CB -0.485 37.534 38.000 0.032 0.000 1.051 203 I HN 0.451 nan 8.210 nan 0.000 0.409 204 N N -0.839 117.876 118.700 0.025 0.000 2.531 204 N HA 0.382 5.126 4.740 0.006 0.000 0.290 204 N C 0.683 176.200 175.510 0.012 0.000 1.257 204 N CA -0.087 52.988 53.050 0.041 0.000 0.863 204 N CB 1.109 39.507 38.487 -0.148 0.000 1.320 204 N HN -0.032 nan 8.380 nan 0.000 0.538 205 G N -0.558 108.305 108.800 0.106 0.000 2.777 205 G HA2 -0.131 3.833 3.960 0.006 0.000 0.211 205 G HA3 -0.131 3.833 3.960 0.006 0.000 0.211 205 G C 0.617 175.505 174.900 -0.018 0.000 1.149 205 G CA 0.216 45.331 45.100 0.024 0.000 0.785 205 G HN 0.681 nan 8.290 nan 0.000 0.536 206 N N -0.363 118.290 118.700 -0.079 0.000 2.203 206 N HA 0.194 4.938 4.740 0.006 0.000 0.207 206 N C 1.386 176.784 175.510 -0.187 0.000 1.130 206 N CA 0.280 53.253 53.050 -0.129 0.000 0.861 206 N CB 0.021 38.412 38.487 -0.159 0.000 1.005 206 N HN 0.298 nan 8.380 nan 0.000 0.507 207 G N 0.252 108.943 108.800 -0.181 0.000 2.155 207 G HA2 -0.315 3.648 3.960 0.006 0.000 0.257 207 G HA3 -0.315 3.648 3.960 0.006 0.000 0.257 207 G C -0.358 174.387 174.900 -0.259 0.000 0.983 207 G CA 0.477 45.469 45.100 -0.180 0.000 0.676 207 G HN 0.509 nan 8.290 nan 0.000 0.528 208 K N 0.109 120.289 120.400 -0.366 0.000 2.118 208 K HA 0.677 5.000 4.320 0.006 0.000 0.254 208 K C 0.424 176.795 176.600 -0.382 0.000 0.961 208 K CA -0.376 55.593 56.287 -0.530 0.000 0.876 208 K CB 1.376 33.389 32.500 -0.811 0.000 1.077 208 K HN 0.651 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.617 119.800 -0.304 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481