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 1qf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKSKPNVVF VLGGPGSGKG TQCANIVRDF GWVHLSAGDL LRQEQQSGSK DATA SEQUENCE DGEMIATMIK NGEIVPSIVT VKLLKNAIDA NQGKNFLVDG FPRNEENNNS DATA SEQUENCE WEENMKDFVD TKFVLFFDCP EEVMTQRLLK RGESSGRSDD NIESIKKRFN DATA SEQUENCE TFNVQTKLVI DHYNKFDKVK IIPANRDVNE VYNDVENLFK SMGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 3.106 123.313 120.200 0.011 0.000 2.467 2 E HA -0.004 4.346 4.350 -0.000 0.000 0.264 2 E C -0.469 176.139 176.600 0.015 0.000 1.020 2 E CA 0.785 57.193 56.400 0.013 0.000 0.945 2 E CB 0.593 30.301 29.700 0.012 0.000 0.942 2 E HN 0.234 nan 8.360 nan 0.000 0.449 3 K N 1.326 121.736 120.400 0.017 0.000 2.297 3 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 3 K C -0.390 176.222 176.600 0.020 0.000 1.053 3 K CA -0.213 56.085 56.287 0.017 0.000 0.940 3 K CB 0.820 33.332 32.500 0.019 0.000 1.019 3 K HN 0.327 nan 8.250 nan 0.000 0.475 4 S N 3.629 119.339 115.700 0.017 0.000 2.549 4 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 4 S C -0.010 174.604 174.600 0.022 0.000 1.314 4 S CA -0.629 57.582 58.200 0.018 0.000 1.062 4 S CB 0.216 63.425 63.200 0.015 0.000 0.865 4 S HN 0.475 nan 8.310 nan 0.000 0.498 5 K N 2.144 122.562 120.400 0.029 0.000 2.258 5 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 5 K C -2.799 173.822 176.600 0.034 0.000 1.007 5 K CA -1.477 54.837 56.287 0.045 0.000 0.941 5 K CB -0.602 31.926 32.500 0.046 0.000 0.966 5 K HN 0.248 nan 8.250 nan 0.000 0.480 6 P HA 0.009 nan 4.420 nan 0.000 0.268 6 P C -0.994 176.298 177.300 -0.013 0.000 1.205 6 P CA -0.088 63.033 63.100 0.036 0.000 0.771 6 P CB 0.271 32.145 31.700 0.290 0.000 0.858 7 N N 0.502 119.098 118.700 -0.173 0.000 2.513 7 N HA 0.290 5.030 4.740 -0.000 0.000 0.268 7 N C -0.636 174.740 175.510 -0.223 0.000 1.180 7 N CA -0.421 52.511 53.050 -0.196 0.000 0.948 7 N CB 0.570 38.876 38.487 -0.302 0.000 1.083 7 N HN 0.138 nan 8.380 nan 0.000 0.455 8 V N 2.589 122.465 119.914 -0.063 0.000 2.540 8 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 8 V C -0.394 175.597 176.094 -0.172 0.000 1.035 8 V CA -0.759 61.523 62.300 -0.029 0.000 0.873 8 V CB 1.932 33.757 31.823 0.002 0.000 0.992 8 V HN 0.305 nan 8.190 nan 0.000 0.428 9 V N 5.210 125.088 119.914 -0.060 0.000 2.378 9 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 9 V C -0.487 175.512 176.094 -0.159 0.000 1.016 9 V CA -0.577 61.526 62.300 -0.329 0.000 0.840 9 V CB 1.391 32.954 31.823 -0.433 0.000 0.994 9 V HN 0.637 nan 8.190 nan 0.000 0.431 10 F N 4.295 124.151 119.950 -0.157 0.000 2.495 10 F HA 0.329 4.856 4.527 -0.000 0.000 0.365 10 F C 0.455 176.231 175.800 -0.040 0.000 1.090 10 F CA -0.393 57.536 58.000 -0.118 0.000 1.235 10 F CB 0.815 39.667 39.000 -0.246 0.000 1.119 10 F HN 0.145 nan 8.300 nan 0.000 0.562 11 V N 6.121 126.188 119.914 0.255 0.000 2.350 11 V HA 0.474 4.594 4.120 -0.000 0.000 0.285 11 V C -0.005 176.222 176.094 0.222 0.000 1.014 11 V CA -0.566 61.858 62.300 0.206 0.000 0.831 11 V CB 1.053 33.018 31.823 0.235 0.000 1.000 11 V HN 0.588 nan 8.190 nan 0.000 0.433 12 L N 3.404 124.764 121.223 0.228 0.000 2.257 12 L HA 1.088 5.428 4.340 -0.000 0.000 0.257 12 L C 0.397 177.487 176.870 0.368 0.000 1.033 12 L CA -0.682 54.341 54.840 0.304 0.000 0.835 12 L CB 2.485 44.734 42.059 0.317 0.000 1.398 12 L HN 0.801 nan 8.230 nan 0.000 0.429 13 G N -0.820 108.247 108.800 0.445 0.000 2.337 13 G HA2 0.364 4.324 3.960 -0.000 0.000 0.310 13 G HA3 0.364 4.324 3.960 -0.000 0.000 0.310 13 G C -0.747 174.012 174.900 -0.236 0.000 1.534 13 G CA -0.418 44.752 45.100 0.116 0.000 0.982 13 G HN 0.866 nan 8.290 nan 0.000 0.672 14 G N -0.063 108.317 108.800 -0.700 0.000 2.716 14 G HA2 0.539 4.499 3.960 -0.000 0.000 0.251 14 G HA3 0.539 4.499 3.960 -0.000 0.000 0.251 14 G C -2.244 172.433 174.900 -0.370 0.000 1.224 14 G CA -0.702 43.743 45.100 -1.092 0.000 0.891 14 G HN 0.552 nan 8.290 nan 0.000 0.561 15 P HA 0.176 nan 4.420 nan 0.000 0.262 15 P C 0.801 178.085 177.300 -0.027 0.000 1.199 15 P CA 1.437 64.486 63.100 -0.085 0.000 0.763 15 P CB 0.664 32.272 31.700 -0.154 0.000 0.790 16 G N 3.118 111.893 108.800 -0.042 0.000 2.143 16 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 16 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 16 G C 1.044 175.915 174.900 -0.049 0.000 0.991 16 G CA 0.502 45.582 45.100 -0.033 0.000 0.689 16 G HN 0.571 nan 8.290 nan 0.000 0.522 17 S N -0.801 114.857 115.700 -0.070 0.000 2.515 17 S HA 0.383 4.853 4.470 -0.000 0.000 0.231 17 S C 2.008 176.502 174.600 -0.177 0.000 0.987 17 S CA 1.266 59.407 58.200 -0.098 0.000 0.936 17 S CB 0.190 63.333 63.200 -0.096 0.000 0.766 17 S HN 2.355 nan 8.310 nan 0.000 0.528 18 G N 1.140 109.835 108.800 -0.174 0.000 2.151 18 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.156 18 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.156 18 G C 0.527 175.225 174.900 -0.336 0.000 1.017 18 G CA 0.106 45.043 45.100 -0.271 0.000 0.686 18 G HN 0.467 nan 8.290 nan 0.000 0.503 19 K N -0.015 120.313 120.400 -0.120 0.000 2.025 19 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 19 K C 2.756 179.352 176.600 -0.007 0.000 1.049 19 K CA 1.335 57.650 56.287 0.048 0.000 0.933 19 K CB -0.245 32.365 32.500 0.183 0.000 0.714 19 K HN 0.373 nan 8.250 nan 0.000 0.438 20 G N 0.837 109.644 108.800 0.012 0.000 2.418 20 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 20 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 20 G C 1.491 176.335 174.900 -0.095 0.000 1.158 20 G CA 1.260 46.378 45.100 0.030 0.000 0.771 20 G HN 0.208 nan 8.290 nan 0.000 0.545 21 T N 0.868 115.350 114.554 -0.120 0.000 2.684 21 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 21 T C 2.466 177.041 174.700 -0.209 0.000 1.036 21 T CA 1.413 63.420 62.100 -0.155 0.000 1.148 21 T CB -0.132 68.638 68.868 -0.163 0.000 0.863 21 T HN 0.159 nan 8.240 nan 0.000 0.436 22 Q N 0.060 119.715 119.800 -0.241 0.000 2.187 22 Q HA 0.061 4.401 4.340 -0.000 0.000 0.199 22 Q C 2.696 178.594 176.000 -0.170 0.000 0.957 22 Q CA 0.628 56.317 55.803 -0.190 0.000 0.857 22 Q CB -0.908 27.701 28.738 -0.215 0.000 0.929 22 Q HN 0.529 nan 8.270 nan 0.000 0.453 23 C N 0.665 119.822 119.300 -0.239 0.000 2.425 23 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 23 C C 2.797 177.559 174.990 -0.379 0.000 1.280 23 C CA 0.715 59.491 59.018 -0.404 0.000 1.744 23 C CB -1.066 26.138 27.740 -0.893 0.000 1.989 23 C HN 0.575 nan 8.230 nan 0.000 0.491 24 A N 1.244 123.878 122.820 -0.310 0.000 1.933 24 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 24 A C 1.908 179.373 177.584 -0.198 0.000 1.175 24 A CA 1.847 53.777 52.037 -0.177 0.000 0.628 24 A CB -0.533 18.395 19.000 -0.121 0.000 0.814 24 A HN 0.661 nan 8.150 nan 0.000 0.444 25 N N 0.215 118.728 118.700 -0.312 0.000 2.120 25 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 25 N C 1.630 176.984 175.510 -0.260 0.000 1.024 25 N CA 1.564 54.313 53.050 -0.501 0.000 0.852 25 N CB -0.444 37.343 38.487 -1.167 0.000 1.003 25 N HN 0.586 nan 8.380 nan 0.000 0.424 26 I N 0.408 120.894 120.570 -0.140 0.000 2.252 26 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 26 I C 2.078 178.222 176.117 0.045 0.000 1.102 26 I CA 0.561 61.838 61.300 -0.038 0.000 1.385 26 I CB -0.242 37.483 38.000 -0.459 0.000 1.064 26 I HN -0.114 nan 8.210 nan 0.000 0.414 27 V N 1.022 120.934 119.914 -0.003 0.000 2.287 27 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 27 V C 2.670 178.800 176.094 0.061 0.000 1.053 27 V CA 2.137 64.481 62.300 0.074 0.000 1.027 27 V CB -0.818 31.042 31.823 0.062 0.000 0.646 27 V HN 0.439 nan 8.190 nan 0.000 0.447 28 R N -0.113 120.386 120.500 -0.003 0.000 2.073 28 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 28 R C 1.812 178.095 176.300 -0.028 0.000 1.134 28 R CA 2.119 58.203 56.100 -0.027 0.000 0.952 28 R CB -0.210 30.040 30.300 -0.083 0.000 0.850 28 R HN 0.504 nan 8.270 nan 0.000 0.433 29 D N -1.469 118.912 120.400 -0.031 0.000 2.346 29 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 29 D C 0.707 176.763 176.300 -0.405 0.000 1.001 29 D CA 0.746 54.624 54.000 -0.204 0.000 0.871 29 D CB 0.339 41.004 40.800 -0.225 0.000 0.943 29 D HN 0.234 nan 8.370 nan 0.000 0.518 30 F N -0.779 119.199 119.950 0.047 0.000 2.834 30 F HA 0.273 4.800 4.527 -0.000 0.000 0.332 30 F C 1.621 177.559 175.800 0.229 0.000 1.056 30 F CA 0.084 58.153 58.000 0.116 0.000 1.178 30 F CB 0.813 39.802 39.000 -0.019 0.000 1.037 30 F HN -0.051 nan 8.300 nan 0.000 0.580 31 G N 0.239 109.223 108.800 0.306 0.000 2.176 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 31 G C -0.110 174.970 174.900 0.300 0.000 1.024 31 G CA -0.286 44.955 45.100 0.235 0.000 0.755 31 G HN 0.150 nan 8.290 nan 0.000 0.507 32 W N -1.052 120.260 121.300 0.019 0.000 2.129 32 W HA 0.558 5.218 4.660 0.000 0.000 0.349 32 W C 0.632 177.105 176.519 -0.077 0.000 1.279 32 W CA -0.761 56.538 57.345 -0.078 0.000 1.306 32 W CB 0.574 29.995 29.460 -0.064 0.000 1.140 32 W HN 0.111 nan 8.180 nan 0.000 0.613 33 V N 2.184 122.104 119.914 0.010 0.000 2.407 33 V HA 0.083 4.203 4.120 -0.000 0.000 0.278 33 V C 0.064 176.322 176.094 0.275 0.000 1.037 33 V CA -0.868 61.472 62.300 0.067 0.000 0.900 33 V CB 0.578 32.354 31.823 -0.078 0.000 0.983 33 V HN 0.450 nan 8.190 nan 0.000 0.459 34 H N 6.377 125.541 119.070 0.157 0.000 2.705 34 H HA 0.463 5.019 4.556 0.000 0.000 0.291 34 H C -1.073 174.353 175.328 0.163 0.000 1.085 34 H CA -0.831 55.314 56.048 0.162 0.000 1.357 34 H CB 0.789 30.613 29.762 0.104 0.000 1.419 34 H HN 0.512 nan 8.280 nan 0.000 0.462 35 L N 5.406 126.701 121.223 0.120 0.000 2.301 35 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 35 L C 0.344 177.152 176.870 -0.103 0.000 1.022 35 L CA -0.518 54.302 54.840 -0.033 0.000 0.854 35 L CB 1.412 43.523 42.059 0.086 0.000 1.226 35 L HN 0.493 nan 8.230 nan 0.000 0.429 36 S N 1.933 117.443 115.700 -0.316 0.000 2.416 36 S HA 0.364 4.834 4.470 -0.000 0.000 0.287 36 S C 1.269 175.848 174.600 -0.036 0.000 1.139 36 S CA -0.078 58.050 58.200 -0.120 0.000 1.058 36 S CB 1.393 64.501 63.200 -0.154 0.000 0.967 36 S HN 0.690 nan 8.310 nan 0.000 0.495 37 A N 5.257 128.096 122.820 0.032 0.000 1.940 37 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 37 A C 2.124 179.732 177.584 0.040 0.000 1.176 37 A CA 1.866 53.925 52.037 0.037 0.000 0.631 37 A CB -1.417 17.655 19.000 0.121 0.000 0.814 37 A HN 1.011 nan 8.150 nan 0.000 0.446 38 G N -0.679 108.150 108.800 0.049 0.000 2.402 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 38 G C 1.333 176.241 174.900 0.013 0.000 1.162 38 G CA 1.051 46.172 45.100 0.036 0.000 0.777 38 G HN 0.510 nan 8.290 nan 0.000 0.539 39 D N 0.379 120.777 120.400 -0.003 0.000 2.104 39 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 39 D C 2.670 178.959 176.300 -0.020 0.000 0.994 39 D CA 0.704 54.693 54.000 -0.019 0.000 0.830 39 D CB -0.022 40.749 40.800 -0.049 0.000 0.959 39 D HN 0.247 nan 8.370 nan 0.000 0.452 40 L N 0.576 121.784 121.223 -0.025 0.000 2.079 40 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 40 L C 2.660 179.525 176.870 -0.009 0.000 1.081 40 L CA 0.645 55.472 54.840 -0.022 0.000 0.752 40 L CB -0.331 41.709 42.059 -0.031 0.000 0.896 40 L HN 0.078 nan 8.230 nan 0.000 0.433 41 L N -0.876 120.349 121.223 0.003 0.000 2.072 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 41 L C 2.836 179.710 176.870 0.006 0.000 1.079 41 L CA 1.071 55.917 54.840 0.011 0.000 0.752 41 L CB -0.407 41.667 42.059 0.025 0.000 0.906 41 L HN 0.171 nan 8.230 nan 0.000 0.436 42 R N -0.343 120.159 120.500 0.004 0.000 2.081 42 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 42 R C 2.304 178.602 176.300 -0.002 0.000 1.131 42 R CA 1.370 57.471 56.100 0.001 0.000 0.960 42 R CB -0.304 29.996 30.300 -0.001 0.000 0.856 42 R HN 0.461 nan 8.270 nan 0.000 0.436 43 Q N 0.181 119.978 119.800 -0.005 0.000 2.061 43 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 43 Q C 2.023 178.020 176.000 -0.005 0.000 0.984 43 Q CA 1.898 57.698 55.803 -0.006 0.000 0.846 43 Q CB -0.049 28.683 28.738 -0.010 0.000 0.902 43 Q HN 0.210 nan 8.270 nan 0.000 0.421 44 E N 0.804 121.002 120.200 -0.004 0.000 2.106 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 44 E C 1.803 178.403 176.600 -0.001 0.000 0.984 44 E CA 1.704 58.102 56.400 -0.003 0.000 0.806 44 E CB -0.008 29.691 29.700 -0.001 0.000 0.750 44 E HN 0.464 nan 8.360 nan 0.000 0.458 45 Q N 0.291 120.092 119.800 0.001 0.000 2.311 45 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 45 Q C 2.030 178.030 176.000 -0.000 0.000 0.954 45 Q CA 1.584 57.388 55.803 0.001 0.000 0.885 45 Q CB -0.353 28.387 28.738 0.003 0.000 0.963 45 Q HN 0.512 nan 8.270 nan 0.000 0.471 46 Q N -0.336 119.463 119.800 -0.001 0.000 2.424 46 Q HA 0.173 4.513 4.340 -0.000 0.000 0.204 46 Q C -0.258 175.740 176.000 -0.002 0.000 0.933 46 Q CA 0.356 56.157 55.803 -0.002 0.000 0.929 46 Q CB 0.497 29.234 28.738 -0.003 0.000 1.037 46 Q HN 0.151 nan 8.270 nan 0.000 0.511 47 S N -0.748 114.950 115.700 -0.003 0.000 2.571 47 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 47 S C -0.727 173.871 174.600 -0.003 0.000 1.128 47 S CA -0.551 57.647 58.200 -0.003 0.000 0.970 47 S CB 1.803 65.000 63.200 -0.004 0.000 1.039 47 S HN 0.370 nan 8.310 nan 0.000 0.485 48 G N 2.753 111.552 108.800 -0.003 0.000 4.649 48 G HA2 0.389 4.349 3.960 -0.000 0.000 0.312 48 G HA3 0.389 4.349 3.960 -0.000 0.000 0.312 48 G C 0.105 175.005 174.900 -0.001 0.000 1.403 48 G CA -0.459 44.640 45.100 -0.002 0.000 1.248 48 G HN 0.710 nan 8.290 nan 0.000 0.581 49 S N 0.076 115.775 115.700 -0.001 0.000 2.603 49 S HA 0.360 4.830 4.470 -0.000 0.000 0.268 49 S C 1.350 175.950 174.600 0.000 0.000 1.317 49 S CA -0.159 58.040 58.200 -0.001 0.000 1.012 49 S CB 2.239 65.438 63.200 -0.001 0.000 0.926 49 S HN 0.532 nan 8.310 nan 0.000 0.539 50 K N 0.742 121.142 120.400 0.000 0.000 2.316 50 K HA -0.344 3.976 4.320 -0.000 0.000 0.197 50 K C 0.710 177.312 176.600 0.003 0.000 0.736 50 K CA 2.788 59.076 56.287 0.002 0.000 1.105 50 K CB -0.882 31.618 32.500 0.001 0.000 1.063 50 K HN 0.814 nan 8.250 nan 0.000 0.624 51 D N -1.382 119.021 120.400 0.004 0.000 2.339 51 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 51 D C 1.459 177.763 176.300 0.007 0.000 1.050 51 D CA 0.837 54.841 54.000 0.007 0.000 0.856 51 D CB 0.294 41.099 40.800 0.009 0.000 0.922 51 D HN 0.577 nan 8.370 nan 0.000 0.518 52 G N 0.941 109.744 108.800 0.005 0.000 2.403 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 52 G C 1.564 176.466 174.900 0.005 0.000 1.154 52 G CA 0.394 45.496 45.100 0.004 0.000 0.784 52 G HN 0.077 nan 8.290 nan 0.000 0.538 53 E N -0.323 119.880 120.200 0.004 0.000 2.400 53 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 53 E C 2.229 178.832 176.600 0.006 0.000 1.012 53 E CA -0.045 56.357 56.400 0.004 0.000 0.875 53 E CB -0.121 29.581 29.700 0.003 0.000 0.859 53 E HN 0.544 nan 8.360 nan 0.000 0.498 54 M N 0.266 119.871 119.600 0.007 0.000 2.067 54 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 54 M C 1.950 178.257 176.300 0.011 0.000 1.069 54 M CA 1.598 56.904 55.300 0.010 0.000 1.117 54 M CB -0.148 32.459 32.600 0.012 0.000 1.334 54 M HN 0.015 nan 8.290 nan 0.000 0.407 55 I N 0.909 121.486 120.570 0.012 0.000 2.208 55 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 55 I C 2.762 178.885 176.117 0.010 0.000 1.097 55 I CA 1.329 62.637 61.300 0.014 0.000 1.363 55 I CB -0.757 37.251 38.000 0.014 0.000 1.051 55 I HN 0.474 nan 8.210 nan 0.000 0.413 56 A N 0.166 122.990 122.820 0.007 0.000 1.883 56 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 56 A C 2.405 179.991 177.584 0.004 0.000 1.186 56 A CA 2.632 54.672 52.037 0.004 0.000 0.624 56 A CB -1.138 17.864 19.000 0.002 0.000 0.822 56 A HN 0.386 nan 8.150 nan 0.000 0.444 57 T N -0.101 114.456 114.554 0.005 0.000 2.777 57 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 57 T C 1.984 176.688 174.700 0.006 0.000 1.040 57 T CA 1.661 63.764 62.100 0.004 0.000 1.141 57 T CB -0.274 68.597 68.868 0.006 0.000 0.868 57 T HN 0.420 nan 8.240 nan 0.000 0.444 58 M N 0.259 119.864 119.600 0.009 0.000 2.132 58 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 58 M C 2.289 178.595 176.300 0.010 0.000 1.065 58 M CA 1.441 56.748 55.300 0.012 0.000 1.122 58 M CB -0.568 32.043 32.600 0.018 0.000 1.365 58 M HN 0.214 nan 8.290 nan 0.000 0.411 59 I N 0.351 120.926 120.570 0.009 0.000 2.208 59 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 59 I C 2.549 178.662 176.117 -0.005 0.000 1.097 59 I CA 1.428 62.730 61.300 0.004 0.000 1.363 59 I CB -0.449 37.553 38.000 0.004 0.000 1.051 59 I HN 0.320 nan 8.210 nan 0.000 0.413 60 K N 0.758 121.155 120.400 -0.005 0.000 2.209 60 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 60 K C 1.562 178.154 176.600 -0.013 0.000 1.048 60 K CA 1.248 57.528 56.287 -0.011 0.000 0.940 60 K CB 0.017 32.512 32.500 -0.007 0.000 0.729 60 K HN 0.308 nan 8.250 nan 0.000 0.451 61 N N -0.417 118.279 118.700 -0.006 0.000 2.270 61 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 61 N C 0.121 175.628 175.510 -0.004 0.000 1.117 61 N CA 0.765 53.812 53.050 -0.005 0.000 0.845 61 N CB 1.017 39.505 38.487 0.002 0.000 0.980 61 N HN 0.401 nan 8.380 nan 0.000 0.486 62 G N 1.667 110.463 108.800 -0.008 0.000 2.198 62 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 62 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 62 G C -0.171 174.739 174.900 0.017 0.000 1.025 62 G CA 0.310 45.408 45.100 -0.004 0.000 0.769 62 G HN 0.429 nan 8.290 nan 0.000 0.507 63 E N -0.522 119.689 120.200 0.018 0.000 2.318 63 E HA 0.496 4.846 4.350 -0.000 0.000 0.265 63 E C 0.523 177.141 176.600 0.031 0.000 1.069 63 E CA -1.013 55.402 56.400 0.025 0.000 0.893 63 E CB 1.026 30.738 29.700 0.020 0.000 1.076 63 E HN 0.112 nan 8.360 nan 0.000 0.414 64 I N 2.615 123.205 120.570 0.033 0.000 2.337 64 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 64 I C 0.252 176.393 176.117 0.041 0.000 1.046 64 I CA -0.330 60.993 61.300 0.039 0.000 1.324 64 I CB 0.400 38.417 38.000 0.029 0.000 1.409 64 I HN 0.268 nan 8.210 nan 0.000 0.494 65 V N 9.506 129.451 119.914 0.051 0.000 2.763 65 V HA 0.032 4.152 4.120 -0.000 0.000 0.306 65 V C -1.742 174.389 176.094 0.061 0.000 1.059 65 V CA -0.921 61.410 62.300 0.052 0.000 1.138 65 V CB -0.093 31.763 31.823 0.056 0.000 0.940 65 V HN 0.628 nan 8.190 nan 0.000 0.489 66 P HA 0.011 nan 4.420 nan 0.000 0.261 66 P C 0.662 178.011 177.300 0.081 0.000 1.173 66 P CA 0.522 63.655 63.100 0.055 0.000 0.760 66 P CB 0.381 32.106 31.700 0.042 0.000 0.783 67 S N 2.409 118.168 115.700 0.098 0.000 2.447 67 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 67 S C 1.666 176.349 174.600 0.138 0.000 1.006 67 S CA 1.104 59.398 58.200 0.157 0.000 0.957 67 S CB -0.848 62.454 63.200 0.170 0.000 0.773 67 S HN 0.533 nan 8.310 nan 0.000 0.507 68 I N 0.159 120.783 120.570 0.089 0.000 2.361 68 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 68 I C 1.971 178.117 176.117 0.048 0.000 1.133 68 I CA 0.779 62.117 61.300 0.063 0.000 1.413 68 I CB -0.963 37.061 38.000 0.041 0.000 1.073 68 I HN 0.031 nan 8.210 nan 0.000 0.424 69 V N 1.041 120.985 119.914 0.051 0.000 2.244 69 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 69 V C 2.607 178.725 176.094 0.039 0.000 1.042 69 V CA 2.660 64.982 62.300 0.037 0.000 1.006 69 V CB -1.275 30.570 31.823 0.037 0.000 0.641 69 V HN 0.502 nan 8.190 nan 0.000 0.446 70 T N -0.019 114.578 114.554 0.073 0.000 2.777 70 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 70 T C 1.923 176.624 174.700 0.002 0.000 1.040 70 T CA 1.461 63.601 62.100 0.066 0.000 1.141 70 T CB -0.167 68.803 68.868 0.170 0.000 0.868 70 T HN 0.247 nan 8.240 nan 0.000 0.444 71 V N 1.561 121.512 119.914 0.060 0.000 2.548 71 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 71 V C 2.494 178.572 176.094 -0.026 0.000 1.055 71 V CA 1.326 63.641 62.300 0.025 0.000 1.065 71 V CB -0.497 31.424 31.823 0.164 0.000 0.681 71 V HN 0.438 nan 8.190 nan 0.000 0.462 72 K N 0.233 120.624 120.400 -0.015 0.000 2.057 72 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 72 K C 2.119 178.685 176.600 -0.057 0.000 1.049 72 K CA 1.533 57.795 56.287 -0.041 0.000 0.931 72 K CB -0.183 32.303 32.500 -0.024 0.000 0.714 72 K HN 0.398 nan 8.250 nan 0.000 0.440 73 L N 0.906 122.101 121.223 -0.047 0.000 2.046 73 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 73 L C 2.466 179.290 176.870 -0.077 0.000 1.077 73 L CA 1.005 55.813 54.840 -0.052 0.000 0.747 73 L CB -0.430 41.607 42.059 -0.037 0.000 0.896 73 L HN 0.230 nan 8.230 nan 0.000 0.432 74 L N -0.140 121.023 121.223 -0.100 0.000 2.017 74 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 74 L C 2.751 179.538 176.870 -0.139 0.000 1.073 74 L CA 1.424 56.195 54.840 -0.115 0.000 0.745 74 L CB -0.488 41.492 42.059 -0.132 0.000 0.894 74 L HN 0.259 nan 8.230 nan 0.000 0.432 75 K N 0.070 120.385 120.400 -0.142 0.000 2.057 75 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 75 K C 1.951 178.444 176.600 -0.178 0.000 1.050 75 K CA 1.349 57.520 56.287 -0.194 0.000 0.935 75 K CB 0.045 32.431 32.500 -0.191 0.000 0.715 75 K HN 0.253 nan 8.250 nan 0.000 0.439 76 N N 1.021 119.644 118.700 -0.129 0.000 2.069 76 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 76 N C 1.698 177.152 175.510 -0.094 0.000 1.031 76 N CA 1.674 54.664 53.050 -0.100 0.000 0.852 76 N CB -0.551 37.894 38.487 -0.071 0.000 1.018 76 N HN 0.302 nan 8.380 nan 0.000 0.423 77 A N 1.026 123.789 122.820 -0.095 0.000 1.898 77 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 77 A C 2.383 179.908 177.584 -0.099 0.000 1.181 77 A CA 0.877 52.877 52.037 -0.062 0.000 0.620 77 A CB -0.667 18.308 19.000 -0.041 0.000 0.819 77 A HN 0.229 nan 8.150 nan 0.000 0.442 78 I N -0.078 120.312 120.570 -0.301 0.000 2.226 78 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 78 I C 1.709 177.707 176.117 -0.198 0.000 1.100 78 I CA 1.555 62.504 61.300 -0.585 0.000 1.374 78 I CB -0.405 37.145 38.000 -0.749 0.000 1.057 78 I HN 0.242 nan 8.210 nan 0.000 0.413 79 D N 0.886 121.192 120.400 -0.156 0.000 2.219 79 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 79 D C 2.082 178.364 176.300 -0.030 0.000 0.970 79 D CA 1.218 55.162 54.000 -0.093 0.000 0.851 79 D CB -0.018 40.709 40.800 -0.121 0.000 0.943 79 D HN 0.339 nan 8.370 nan 0.000 0.488 80 A N 0.059 122.872 122.820 -0.012 0.000 2.206 80 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 80 A C 1.000 178.621 177.584 0.063 0.000 1.158 80 A CA 0.432 52.480 52.037 0.018 0.000 0.761 80 A CB 0.067 19.075 19.000 0.013 0.000 0.801 80 A HN 0.061 nan 8.150 nan 0.000 0.473 81 N N 0.767 119.544 118.700 0.130 0.000 2.757 81 N HA 0.227 4.967 4.740 -0.000 0.000 0.296 81 N C -0.020 175.604 175.510 0.191 0.000 1.874 81 N CA 0.260 53.419 53.050 0.183 0.000 0.885 81 N CB 0.786 39.463 38.487 0.315 0.000 1.242 81 N HN 0.568 nan 8.380 nan 0.000 0.488 82 Q N -0.293 119.566 119.800 0.099 0.000 2.315 82 Q HA 0.383 4.723 4.340 -0.000 0.000 0.289 82 Q C 1.306 177.323 176.000 0.028 0.000 1.044 82 Q CA 0.610 56.455 55.803 0.070 0.000 0.920 82 Q CB -0.128 nan 28.738 nan 0.000 1.214 82 Q HN 0.666 nan 8.270 nan 0.000 0.392 83 G N 0.588 109.395 108.800 0.011 0.000 2.159 83 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 83 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 83 G C 0.269 175.094 174.900 -0.125 0.000 0.977 83 G CA 0.417 45.493 45.100 -0.040 0.000 0.652 83 G HN 0.708 nan 8.290 nan 0.000 0.531 84 K N 0.273 120.549 120.400 -0.207 0.000 2.139 84 K HA 0.509 4.829 4.320 -0.000 0.000 0.243 84 K C 0.030 176.158 176.600 -0.787 0.000 0.983 84 K CA -0.844 55.148 56.287 -0.492 0.000 0.890 84 K CB 0.859 32.994 32.500 -0.609 0.000 1.090 84 K HN 0.175 nan 8.250 nan 0.000 0.445 85 N N 0.639 118.700 118.700 -1.066 0.000 2.443 85 N HA 0.470 5.210 4.740 -0.000 0.000 0.293 85 N C -0.905 173.788 175.510 -1.361 0.000 1.159 85 N CA -0.318 51.904 53.050 -1.380 0.000 0.904 85 N CB 0.772 37.895 38.487 -2.274 0.000 1.214 85 N HN 0.243 nan 8.380 nan 0.000 0.513 86 F N 0.513 120.180 119.950 -0.471 0.000 2.539 86 F HA 0.411 4.938 4.527 -0.000 0.000 0.318 86 F C -0.041 175.937 175.800 0.297 0.000 1.135 86 F CA -0.759 57.247 58.000 0.010 0.000 0.915 86 F CB 1.292 40.302 39.000 0.017 0.000 1.176 86 F HN 0.064 nan 8.300 nan 0.000 0.440 87 L N 4.694 126.249 121.223 0.554 0.000 2.312 87 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 87 L C -0.447 176.659 176.870 0.394 0.000 1.091 87 L CA -0.597 54.507 54.840 0.441 0.000 0.846 87 L CB 0.375 42.642 42.059 0.347 0.000 1.219 87 L HN 0.326 nan 8.230 nan 0.000 0.439 88 V N 2.551 122.656 119.914 0.318 0.000 2.353 88 V HA 0.116 4.236 4.120 -0.000 0.000 0.264 88 V C -0.012 176.272 176.094 0.317 0.000 1.049 88 V CA -0.260 62.214 62.300 0.290 0.000 0.896 88 V CB 1.187 33.171 31.823 0.268 0.000 1.025 88 V HN 0.607 nan 8.190 nan 0.000 0.475 89 D N 4.334 124.903 120.400 0.280 0.000 2.280 89 D HA 0.501 5.141 4.640 -0.000 0.000 0.236 89 D C 0.889 177.325 176.300 0.227 0.000 1.082 89 D CA 0.439 54.612 54.000 0.289 0.000 0.834 89 D CB 1.424 42.476 40.800 0.420 0.000 1.100 89 D HN 0.776 nan 8.370 nan 0.000 0.486 90 G N 3.068 111.993 108.800 0.208 0.000 2.160 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 90 G C -0.217 174.793 174.900 0.183 0.000 1.022 90 G CA 0.293 45.495 45.100 0.171 0.000 0.741 90 G HN 0.548 nan 8.290 nan 0.000 0.508 91 F N 0.754 120.663 119.950 -0.068 0.000 2.635 91 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 91 F C -2.646 172.781 175.800 -0.621 0.000 1.119 91 F CA -2.141 55.724 58.000 -0.225 0.000 1.000 91 F CB 2.331 41.236 39.000 -0.158 0.000 1.278 91 F HN -0.047 nan 8.300 nan 0.000 0.446 92 P HA 0.362 nan 4.420 nan 0.000 0.284 92 P C -0.610 176.360 177.300 -0.550 0.000 1.253 92 P CA -0.236 62.072 63.100 -1.321 0.000 0.800 92 P CB 1.815 32.788 31.700 -1.212 0.000 0.961 93 R N 1.417 121.684 120.500 -0.388 0.000 2.365 93 R HA 0.132 4.472 4.340 -0.000 0.000 0.223 93 R C 0.368 176.606 176.300 -0.103 0.000 0.899 93 R CA 0.241 56.264 56.100 -0.127 0.000 1.059 93 R CB 0.174 30.465 30.300 -0.014 0.000 1.086 93 R HN 0.655 nan 8.270 nan 0.000 0.522 94 N N -1.890 116.711 118.700 -0.165 0.000 3.204 94 N HA 0.001 4.741 4.740 -0.000 0.000 0.285 94 N C 0.057 175.489 175.510 -0.130 0.000 1.536 94 N CA -0.776 52.206 53.050 -0.113 0.000 0.832 94 N CB 0.422 38.869 38.487 -0.066 0.000 1.645 94 N HN -0.310 nan 8.380 nan 0.000 0.586 95 E N -0.323 119.823 120.200 -0.090 0.000 2.110 95 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 95 E C 0.889 177.454 176.600 -0.058 0.000 0.988 95 E CA 0.943 57.292 56.400 -0.084 0.000 0.804 95 E CB 0.109 29.758 29.700 -0.086 0.000 0.745 95 E HN 0.686 nan 8.360 nan 0.000 0.458 96 E N 0.666 120.840 120.200 -0.043 0.000 2.058 96 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 96 E C 1.810 178.413 176.600 0.005 0.000 0.997 96 E CA 1.058 57.453 56.400 -0.007 0.000 0.801 96 E CB -0.117 29.586 29.700 0.005 0.000 0.746 96 E HN 0.313 nan 8.360 nan 0.000 0.450 97 N N 0.274 118.927 118.700 -0.078 0.000 2.037 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.196 97 N C 1.880 177.298 175.510 -0.154 0.000 1.034 97 N CA 1.491 54.414 53.050 -0.212 0.000 0.861 97 N CB -0.222 37.864 38.487 -0.668 0.000 1.039 97 N HN 0.102 nan 8.380 nan 0.000 0.427 98 N N 0.952 119.554 118.700 -0.164 0.000 2.142 98 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 98 N C 1.141 176.777 175.510 0.210 0.000 1.023 98 N CA 1.331 54.391 53.050 0.018 0.000 0.852 98 N CB -0.109 38.403 38.487 0.042 0.000 0.998 98 N HN 0.269 nan 8.380 nan 0.000 0.424 99 N N -1.015 117.759 118.700 0.124 0.000 2.142 99 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 99 N C 1.556 177.178 175.510 0.186 0.000 1.023 99 N CA 1.061 54.192 53.050 0.135 0.000 0.852 99 N CB -0.175 38.351 38.487 0.065 0.000 0.998 99 N HN 0.143 nan 8.380 nan 0.000 0.424 100 S N 0.401 116.226 115.700 0.208 0.000 2.402 100 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 100 S C 1.574 176.369 174.600 0.324 0.000 1.021 100 S CA 0.536 58.873 58.200 0.229 0.000 0.974 100 S CB -0.329 63.008 63.200 0.229 0.000 0.800 100 S HN 0.503 nan 8.310 nan 0.000 0.484 101 W N 2.264 123.736 121.300 0.286 0.000 2.332 101 W HA -0.135 4.525 4.660 0.000 0.000 0.321 101 W C 1.901 178.577 176.519 0.261 0.000 1.219 101 W CA 1.831 59.385 57.345 0.348 0.000 1.277 101 W CB -0.559 29.226 29.460 0.541 0.000 1.161 101 W HN 0.424 nan 8.180 nan 0.000 0.476 102 E N 0.071 120.519 120.200 0.413 0.000 2.118 102 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 102 E C 1.872 178.533 176.600 0.102 0.000 0.992 102 E CA 1.206 57.752 56.400 0.244 0.000 0.804 102 E CB -0.627 29.224 29.700 0.251 0.000 0.741 102 E HN 0.390 nan 8.360 nan 0.000 0.458 103 E N 0.798 121.063 120.200 0.110 0.000 2.106 103 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 103 E C 1.640 178.274 176.600 0.056 0.000 0.984 103 E CA 0.688 57.132 56.400 0.074 0.000 0.806 103 E CB 0.038 29.785 29.700 0.078 0.000 0.750 103 E HN 0.267 nan 8.360 nan 0.000 0.458 104 N N -1.120 117.591 118.700 0.017 0.000 2.415 104 N HA 0.027 4.767 4.740 -0.000 0.000 0.174 104 N C 1.241 176.734 175.510 -0.027 0.000 1.048 104 N CA 0.398 53.432 53.050 -0.025 0.000 0.895 104 N CB 0.379 38.824 38.487 -0.070 0.000 1.036 104 N HN 0.129 nan 8.380 nan 0.000 0.449 105 M N -0.383 119.125 119.600 -0.153 0.000 2.279 105 M HA 0.166 4.646 4.480 -0.000 0.000 0.299 105 M C 1.389 177.630 176.300 -0.098 0.000 0.970 105 M CA 0.236 55.358 55.300 -0.296 0.000 1.065 105 M CB 0.275 32.091 32.600 -1.306 0.000 1.669 105 M HN -0.211 nan 8.290 nan 0.000 0.582 106 K N 1.621 121.960 120.400 -0.102 0.000 2.155 106 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 106 K C 0.918 177.375 176.600 -0.239 0.000 1.052 106 K CA 1.311 57.533 56.287 -0.107 0.000 0.948 106 K CB -0.024 32.453 32.500 -0.037 0.000 0.728 106 K HN 0.221 nan 8.250 nan 0.000 0.448 107 D N -0.952 119.088 120.400 -0.600 0.000 2.340 107 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 107 D C 0.504 176.264 176.300 -0.900 0.000 1.039 107 D CA 0.513 53.994 54.000 -0.864 0.000 0.866 107 D CB 0.159 40.264 40.800 -1.159 0.000 0.913 107 D HN 0.232 nan 8.370 nan 0.000 0.523 108 F N 0.124 120.025 119.950 -0.083 0.000 2.789 108 F HA 0.097 4.624 4.527 -0.000 0.000 0.320 108 F C 0.790 176.548 175.800 -0.070 0.000 1.079 108 F CA -0.482 57.467 58.000 -0.086 0.000 1.205 108 F CB 0.500 39.422 39.000 -0.131 0.000 1.046 108 F HN -0.261 nan 8.300 nan 0.000 0.586 109 V N -2.630 117.315 119.914 0.053 0.000 2.914 109 V HA 0.576 4.696 4.120 -0.000 0.000 0.314 109 V C -1.172 174.962 176.094 0.067 0.000 1.084 109 V CA -0.844 61.500 62.300 0.074 0.000 0.963 109 V CB 2.324 34.223 31.823 0.127 0.000 1.025 109 V HN -0.089 nan 8.190 nan 0.000 0.432 110 D N 2.880 123.321 120.400 0.068 0.000 2.456 110 D HA 0.299 4.939 4.640 -0.000 0.000 0.219 110 D C 0.064 176.410 176.300 0.076 0.000 1.126 110 D CA 0.195 54.238 54.000 0.072 0.000 0.890 110 D CB 1.142 41.980 40.800 0.063 0.000 1.025 110 D HN 1.003 nan 8.370 nan 0.000 0.511 111 T N 2.617 117.232 114.554 0.102 0.000 2.749 111 T HA 0.223 4.572 4.350 -0.000 0.000 0.295 111 T C 0.936 175.647 174.700 0.019 0.000 0.936 111 T CA -0.377 61.723 62.100 -0.000 0.000 1.060 111 T CB 0.883 69.745 68.868 -0.010 0.000 0.904 111 T HN 0.152 nan 8.240 nan 0.000 0.500 112 K N 3.543 123.910 120.400 -0.055 0.000 2.225 112 K HA 0.292 4.612 4.320 -0.000 0.000 0.204 112 K C 0.271 177.011 176.600 0.234 0.000 1.047 112 K CA 0.787 57.134 56.287 0.099 0.000 0.970 112 K CB 0.141 32.711 32.500 0.116 0.000 0.939 112 K HN 0.792 nan 8.250 nan 0.000 0.472 113 F N -2.197 117.762 119.950 0.015 0.000 2.779 113 F HA 0.481 5.008 4.527 0.000 0.000 0.316 113 F C -0.746 175.029 175.800 -0.041 0.000 1.164 113 F CA -1.612 56.396 58.000 0.012 0.000 0.924 113 F CB 0.729 39.733 39.000 0.007 0.000 1.348 113 F HN -0.389 nan 8.300 nan 0.000 0.467 114 V N 2.733 122.780 119.914 0.223 0.000 2.406 114 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 114 V C -0.500 175.787 176.094 0.322 0.000 1.043 114 V CA -0.479 61.910 62.300 0.148 0.000 0.915 114 V CB 1.101 32.930 31.823 0.010 0.000 0.988 114 V HN 0.675 nan 8.190 nan 0.000 0.466 115 L N 6.822 128.192 121.223 0.245 0.000 2.261 115 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 115 L C -0.820 176.033 176.870 -0.028 0.000 1.059 115 L CA 0.069 54.987 54.840 0.130 0.000 0.816 115 L CB 0.482 42.596 42.059 0.091 0.000 1.191 115 L HN 0.541 nan 8.230 nan 0.000 0.431 116 F N 6.090 125.917 119.950 -0.204 0.000 2.402 116 F HA 0.524 5.051 4.527 -0.000 0.000 0.355 116 F C -1.095 174.562 175.800 -0.239 0.000 1.123 116 F CA -0.989 56.928 58.000 -0.139 0.000 1.021 116 F CB 0.710 39.711 39.000 0.002 0.000 1.160 116 F HN 0.295 nan 8.300 nan 0.000 0.451 117 F N 4.633 124.254 119.950 -0.548 0.000 2.404 117 F HA 0.230 4.757 4.527 -0.000 0.000 0.358 117 F C 0.336 175.599 175.800 -0.895 0.000 1.120 117 F CA -0.626 57.059 58.000 -0.525 0.000 1.144 117 F CB 0.370 39.214 39.000 -0.260 0.000 1.133 117 F HN 0.359 nan 8.300 nan 0.000 0.495 118 D N 3.100 123.227 120.400 -0.455 0.000 2.249 118 D HA 0.341 4.981 4.640 -0.000 0.000 0.246 118 D C -1.140 175.112 176.300 -0.079 0.000 1.114 118 D CA 0.057 53.882 54.000 -0.292 0.000 0.854 118 D CB 1.298 42.098 40.800 -0.000 0.000 1.132 118 D HN 0.582 nan 8.370 nan 0.000 0.461 119 C N 4.939 124.213 119.300 -0.043 0.000 2.880 119 C HA 0.579 5.039 4.460 -0.000 0.000 0.320 119 C C -2.536 172.448 174.990 -0.010 0.000 1.176 119 C CA -1.526 57.476 59.018 -0.026 0.000 1.390 119 C CB 1.379 29.088 27.740 -0.052 0.000 1.846 119 C HN 0.525 nan 8.230 nan 0.000 0.478 120 P HA 0.220 nan 4.420 nan 0.000 0.271 120 P C 0.493 177.734 177.300 -0.099 0.000 1.216 120 P CA 0.319 63.394 63.100 -0.041 0.000 0.776 120 P CB 0.540 32.223 31.700 -0.029 0.000 0.881 121 E N 1.172 121.250 120.200 -0.203 0.000 2.097 121 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 121 E C 1.251 177.715 176.600 -0.226 0.000 1.000 121 E CA 1.555 57.679 56.400 -0.461 0.000 0.804 121 E CB 0.049 29.336 29.700 -0.688 0.000 0.740 121 E HN 0.538 nan 8.360 nan 0.000 0.454 122 E N -0.253 119.879 120.200 -0.113 0.000 2.150 122 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 122 E C 2.012 178.618 176.600 0.010 0.000 0.985 122 E CA 0.699 57.083 56.400 -0.026 0.000 0.814 122 E CB 0.039 29.725 29.700 -0.022 0.000 0.752 122 E HN 0.059 nan 8.360 nan 0.000 0.466 123 V N 0.530 120.441 119.914 -0.005 0.000 2.379 123 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 123 V C 2.140 178.253 176.094 0.032 0.000 1.044 123 V CA 1.587 63.891 62.300 0.006 0.000 1.036 123 V CB -0.385 31.433 31.823 -0.009 0.000 0.664 123 V HN 0.319 nan 8.190 nan 0.000 0.453 124 M N -0.388 119.244 119.600 0.053 0.000 2.108 124 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 124 M C 2.276 178.693 176.300 0.195 0.000 1.066 124 M CA 2.092 57.469 55.300 0.129 0.000 1.107 124 M CB -0.780 31.952 32.600 0.220 0.000 1.356 124 M HN 0.359 nan 8.290 nan 0.000 0.406 125 T N -0.056 114.657 114.554 0.265 0.000 2.746 125 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 125 T C 1.891 176.649 174.700 0.097 0.000 1.039 125 T CA 1.055 63.291 62.100 0.227 0.000 1.142 125 T CB -0.139 68.879 68.868 0.250 0.000 0.866 125 T HN 0.339 nan 8.240 nan 0.000 0.444 126 Q N 0.885 120.726 119.800 0.069 0.000 2.079 126 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 126 Q C 2.526 178.538 176.000 0.020 0.000 0.974 126 Q CA 1.208 57.032 55.803 0.035 0.000 0.840 126 Q CB -0.325 28.427 28.738 0.024 0.000 0.898 126 Q HN 0.513 nan 8.270 nan 0.000 0.430 127 R N 0.131 120.642 120.500 0.019 0.000 2.091 127 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 127 R C 2.449 178.747 176.300 -0.003 0.000 1.136 127 R CA 1.042 57.142 56.100 0.001 0.000 0.959 127 R CB -0.337 29.959 30.300 -0.007 0.000 0.856 127 R HN 0.203 nan 8.270 nan 0.000 0.437 128 L N 0.340 121.565 121.223 0.004 0.000 2.109 128 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 128 L C 2.320 179.179 176.870 -0.017 0.000 1.086 128 L CA 0.867 55.697 54.840 -0.017 0.000 0.760 128 L CB -0.289 41.748 42.059 -0.037 0.000 0.910 128 L HN 0.192 nan 8.230 nan 0.000 0.437 129 L N -0.112 121.108 121.223 -0.005 0.000 2.046 129 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 129 L C 2.697 179.564 176.870 -0.006 0.000 1.077 129 L CA 1.392 56.230 54.840 -0.005 0.000 0.747 129 L CB -0.476 41.587 42.059 0.006 0.000 0.896 129 L HN 0.244 nan 8.230 nan 0.000 0.432 130 K N 0.402 120.799 120.400 -0.005 0.000 2.032 130 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 130 K C 2.350 178.943 176.600 -0.012 0.000 1.048 130 K CA 1.578 57.860 56.287 -0.008 0.000 0.927 130 K CB -0.092 32.403 32.500 -0.008 0.000 0.712 130 K HN 0.074 nan 8.250 nan 0.000 0.441 131 R N -0.256 120.235 120.500 -0.015 0.000 2.105 131 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 131 R C 2.165 178.455 176.300 -0.016 0.000 1.135 131 R CA 1.737 57.827 56.100 -0.017 0.000 0.967 131 R CB -0.540 29.747 30.300 -0.021 0.000 0.861 131 R HN 0.400 nan 8.270 nan 0.000 0.442 132 G N -0.030 108.760 108.800 -0.017 0.000 2.559 132 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 132 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 132 G C 0.909 175.802 174.900 -0.013 0.000 1.126 132 G CA 0.370 45.461 45.100 -0.016 0.000 0.778 132 G HN 0.448 nan 8.290 nan 0.000 0.543 133 E N 0.174 120.368 120.200 -0.011 0.000 2.204 133 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 133 E C 2.319 178.914 176.600 -0.009 0.000 0.990 133 E CA 1.323 57.718 56.400 -0.009 0.000 0.821 133 E CB 0.100 29.795 29.700 -0.008 0.000 0.750 133 E HN 0.617 nan 8.360 nan 0.000 0.477 134 S N -1.705 113.989 115.700 -0.010 0.000 2.744 134 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 134 S C 1.605 176.199 174.600 -0.010 0.000 1.065 134 S CA 0.140 58.334 58.200 -0.010 0.000 1.191 134 S CB 0.329 63.523 63.200 -0.010 0.000 1.150 134 S HN 0.149 nan 8.310 nan 0.000 0.646 135 S N 1.809 117.503 115.700 -0.011 0.000 2.428 135 S HA 0.307 4.777 4.470 -0.000 0.000 0.230 135 S C 1.963 176.557 174.600 -0.009 0.000 1.014 135 S CA 1.081 59.275 58.200 -0.011 0.000 0.957 135 S CB -1.175 62.017 63.200 -0.013 0.000 0.784 135 S HN 1.748 nan 8.310 nan 0.000 0.499 136 G N 1.476 110.270 108.800 -0.010 0.000 2.187 136 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 136 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 136 G C 0.129 175.023 174.900 -0.010 0.000 1.000 136 G CA 0.408 45.503 45.100 -0.009 0.000 0.718 136 G HN 0.631 nan 8.290 nan 0.000 0.519 137 R N 0.229 120.722 120.500 -0.012 0.000 2.441 137 R HA 0.423 4.763 4.340 -0.000 0.000 0.284 137 R C 1.950 178.241 176.300 -0.016 0.000 1.070 137 R CA 0.374 56.466 56.100 -0.013 0.000 1.047 137 R CB 0.755 31.045 30.300 -0.016 0.000 1.016 137 R HN 0.396 nan 8.270 nan 0.000 0.477 138 S N 0.566 116.257 115.700 -0.014 0.000 2.555 138 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 138 S C 0.778 175.365 174.600 -0.022 0.000 0.978 138 S CA 1.016 59.207 58.200 -0.015 0.000 0.934 138 S CB 0.029 63.222 63.200 -0.011 0.000 0.766 138 S HN 0.748 nan 8.310 nan 0.000 0.533 139 D N -0.341 120.042 120.400 -0.028 0.000 2.433 139 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 139 D C -0.442 175.823 176.300 -0.058 0.000 1.114 139 D CA -0.260 53.714 54.000 -0.043 0.000 0.837 139 D CB -0.480 40.293 40.800 -0.044 0.000 0.984 139 D HN 0.139 nan 8.370 nan 0.000 0.505 140 D N 1.056 121.429 120.400 -0.045 0.000 3.134 140 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 140 D C -0.404 175.871 176.300 -0.040 0.000 1.273 140 D CA -0.098 53.873 54.000 -0.048 0.000 0.904 140 D CB -0.376 40.404 40.800 -0.035 0.000 1.089 140 D HN 0.479 nan 8.370 nan 0.000 0.478 141 N N -1.771 116.901 118.700 -0.047 0.000 2.455 141 N HA 0.241 4.981 4.740 -0.000 0.000 0.278 141 N C 0.644 176.128 175.510 -0.043 0.000 1.291 141 N CA -0.759 52.270 53.050 -0.035 0.000 0.780 141 N CB 1.281 39.753 38.487 -0.025 0.000 1.520 141 N HN -0.325 nan 8.380 nan 0.000 0.486 142 I N 0.269 120.824 120.570 -0.025 0.000 2.208 142 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 142 I C 1.902 178.004 176.117 -0.025 0.000 1.097 142 I CA 1.500 62.790 61.300 -0.017 0.000 1.363 142 I CB -0.804 37.199 38.000 0.005 0.000 1.051 142 I HN 0.700 nan 8.210 nan 0.000 0.413 143 E N 0.541 120.728 120.200 -0.021 0.000 2.023 143 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 143 E C 2.346 178.922 176.600 -0.039 0.000 1.003 143 E CA 1.647 58.036 56.400 -0.019 0.000 0.809 143 E CB -0.180 29.512 29.700 -0.013 0.000 0.755 143 E HN 0.366 nan 8.360 nan 0.000 0.449 144 S N 0.789 116.458 115.700 -0.053 0.000 2.368 144 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 144 S C 2.171 176.689 174.600 -0.137 0.000 1.030 144 S CA 0.771 58.928 58.200 -0.073 0.000 0.999 144 S CB -0.221 62.940 63.200 -0.064 0.000 0.844 144 S HN 0.210 nan 8.310 nan 0.000 0.459 145 I N 1.225 121.685 120.570 -0.183 0.000 2.208 145 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 145 I C 2.278 178.076 176.117 -0.532 0.000 1.097 145 I CA 1.058 62.133 61.300 -0.376 0.000 1.363 145 I CB -0.173 37.644 38.000 -0.304 0.000 1.051 145 I HN 0.116 nan 8.210 nan 0.000 0.413 146 K N 0.942 121.214 120.400 -0.214 0.000 2.155 146 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 146 K C 1.954 178.560 176.600 0.010 0.000 1.052 146 K CA 1.114 57.391 56.287 -0.018 0.000 0.948 146 K CB -0.277 32.271 32.500 0.080 0.000 0.728 146 K HN 0.344 nan 8.250 nan 0.000 0.448 147 K N 0.542 120.921 120.400 -0.036 0.000 2.097 147 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 147 K C 2.195 178.792 176.600 -0.005 0.000 1.050 147 K CA 1.023 57.308 56.287 -0.004 0.000 0.938 147 K CB -0.037 32.455 32.500 -0.013 0.000 0.718 147 K HN 0.089 nan 8.250 nan 0.000 0.442 148 R N -0.090 120.349 120.500 -0.102 0.000 2.096 148 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 148 R C 2.157 178.488 176.300 0.051 0.000 1.127 148 R CA 1.232 57.280 56.100 -0.088 0.000 0.968 148 R CB -0.303 29.860 30.300 -0.227 0.000 0.861 148 R HN 0.105 nan 8.270 nan 0.000 0.440 149 F N 1.268 121.275 119.950 0.095 0.000 2.134 149 F HA -0.172 4.355 4.527 0.000 0.000 0.299 149 F C 2.144 178.048 175.800 0.174 0.000 1.097 149 F CA 1.100 59.191 58.000 0.151 0.000 1.264 149 F CB -0.972 38.092 39.000 0.108 0.000 1.001 149 F HN 0.041 nan 8.300 nan 0.000 0.479 150 N N -0.420 118.453 118.700 0.288 0.000 2.142 150 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 150 N C 1.714 177.312 175.510 0.147 0.000 1.023 150 N CA 1.856 55.014 53.050 0.181 0.000 0.852 150 N CB -0.281 38.277 38.487 0.118 0.000 0.998 150 N HN 0.094 nan 8.380 nan 0.000 0.424 151 T N -0.204 114.438 114.554 0.147 0.000 2.746 151 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 151 T C 1.478 176.279 174.700 0.169 0.000 1.039 151 T CA 1.064 63.238 62.100 0.123 0.000 1.142 151 T CB -0.510 68.421 68.868 0.104 0.000 0.866 151 T HN 0.275 nan 8.240 nan 0.000 0.444 152 F N 2.871 122.879 119.950 0.097 0.000 2.134 152 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 152 F C 2.012 177.865 175.800 0.088 0.000 1.097 152 F CA 1.110 59.178 58.000 0.112 0.000 1.264 152 F CB -0.476 38.638 39.000 0.189 0.000 1.001 152 F HN 0.052 nan 8.300 nan 0.000 0.479 153 N N 0.061 118.776 118.700 0.025 0.000 2.216 153 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 153 N C 1.953 177.390 175.510 -0.123 0.000 1.017 153 N CA 1.642 54.626 53.050 -0.109 0.000 0.861 153 N CB -0.439 38.073 38.487 0.042 0.000 0.986 153 N HN 0.267 nan 8.380 nan 0.000 0.428 154 V N 0.633 120.518 119.914 -0.048 0.000 2.599 154 V HA 0.003 4.123 4.120 -0.000 0.000 0.245 154 V C 1.933 177.990 176.094 -0.062 0.000 1.046 154 V CA 1.220 63.494 62.300 -0.043 0.000 1.065 154 V CB -0.077 31.743 31.823 -0.004 0.000 0.703 154 V HN 0.236 nan 8.190 nan 0.000 0.464 155 Q N -0.958 118.807 119.800 -0.058 0.000 2.462 155 Q HA 0.006 4.346 4.340 -0.000 0.000 0.224 155 Q C 2.217 178.163 176.000 -0.091 0.000 0.911 155 Q CA 1.230 56.999 55.803 -0.057 0.000 0.925 155 Q CB 0.234 28.959 28.738 -0.021 0.000 1.063 155 Q HN 0.522 nan 8.270 nan 0.000 0.572 156 T N 1.306 115.791 114.554 -0.115 0.000 2.937 156 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 156 T C 1.590 176.146 174.700 -0.241 0.000 1.051 156 T CA 0.717 62.746 62.100 -0.118 0.000 1.141 156 T CB 0.040 68.942 68.868 0.057 0.000 0.879 156 T HN 0.097 nan 8.240 nan 0.000 0.459 157 K N 0.664 120.813 120.400 -0.418 0.000 2.147 157 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 157 K C 1.965 178.426 176.600 -0.232 0.000 1.049 157 K CA 0.686 56.725 56.287 -0.413 0.000 0.936 157 K CB -0.198 32.038 32.500 -0.441 0.000 0.722 157 K HN 0.130 nan 8.250 nan 0.000 0.446 158 L N 0.628 121.751 121.223 -0.166 0.000 2.083 158 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 158 L C 2.192 179.035 176.870 -0.046 0.000 1.083 158 L CA 1.426 56.205 54.840 -0.102 0.000 0.752 158 L CB -0.794 41.211 42.059 -0.089 0.000 0.899 158 L HN -0.041 nan 8.230 nan 0.000 0.433 159 V N -0.320 119.572 119.914 -0.036 0.000 2.307 159 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 159 V C 2.464 178.658 176.094 0.165 0.000 1.045 159 V CA 1.620 63.964 62.300 0.073 0.000 1.024 159 V CB -0.351 31.484 31.823 0.021 0.000 0.651 159 V HN 0.290 nan 8.190 nan 0.000 0.449 160 I N 0.366 120.941 120.570 0.009 0.000 2.208 160 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 160 I C 2.240 178.333 176.117 -0.040 0.000 1.097 160 I CA 1.658 62.931 61.300 -0.046 0.000 1.363 160 I CB -0.555 37.261 38.000 -0.307 0.000 1.051 160 I HN 0.302 nan 8.210 nan 0.000 0.413 161 D N -0.422 119.928 120.400 -0.084 0.000 2.144 161 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 161 D C 1.989 178.239 176.300 -0.084 0.000 0.984 161 D CA 1.350 55.293 54.000 -0.096 0.000 0.834 161 D CB -0.403 40.334 40.800 -0.104 0.000 0.955 161 D HN 0.443 nan 8.370 nan 0.000 0.465 162 H N -0.379 118.618 119.070 -0.122 0.000 2.321 162 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 162 H C 1.685 176.854 175.328 -0.265 0.000 1.087 162 H CA 1.645 57.573 56.048 -0.201 0.000 1.319 162 H CB -0.504 29.182 29.762 -0.128 0.000 1.379 162 H HN 0.160 nan 8.280 nan 0.000 0.501 163 Y N 0.268 120.435 120.300 -0.221 0.000 2.293 163 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 163 Y C 2.768 178.579 175.900 -0.148 0.000 1.137 163 Y CA 1.421 59.439 58.100 -0.137 0.000 1.202 163 Y CB -0.234 38.249 38.460 0.039 0.000 0.990 163 Y HN 0.435 nan 8.280 nan 0.000 0.537 164 N N 0.455 119.129 118.700 -0.043 0.000 2.331 164 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 164 N C 1.558 176.961 175.510 -0.179 0.000 1.019 164 N CA 0.711 53.716 53.050 -0.074 0.000 0.881 164 N CB 0.033 38.468 38.487 -0.086 0.000 0.972 164 N HN 0.342 nan 8.380 nan 0.000 0.435 165 K N -0.285 119.885 120.400 -0.384 0.000 2.103 165 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 165 K C 0.601 176.900 176.600 -0.502 0.000 1.048 165 K CA 1.178 57.143 56.287 -0.536 0.000 0.930 165 K CB -0.045 31.949 32.500 -0.842 0.000 0.716 165 K HN 0.162 nan 8.250 nan 0.000 0.444 166 F N 0.635 120.529 119.950 -0.093 0.000 2.645 166 F HA 0.141 4.668 4.527 0.000 0.000 0.300 166 F C -0.279 175.515 175.800 -0.010 0.000 1.115 166 F CA -0.439 57.523 58.000 -0.062 0.000 1.355 166 F CB -0.257 38.681 39.000 -0.103 0.000 1.026 166 F HN 0.016 nan 8.300 nan 0.000 0.536 167 D N 0.100 120.548 120.400 0.079 0.000 2.981 167 D HA -0.203 4.437 4.640 -0.000 0.000 0.223 167 D C 0.905 177.263 176.300 0.096 0.000 1.151 167 D CA 0.682 54.719 54.000 0.062 0.000 0.827 167 D CB -0.680 40.153 40.800 0.055 0.000 1.101 167 D HN 0.312 nan 8.370 nan 0.000 0.426 168 K N -0.210 120.288 120.400 0.162 0.000 2.455 168 K HA 0.225 4.545 4.320 -0.000 0.000 0.206 168 K C -0.462 176.275 176.600 0.228 0.000 1.027 168 K CA -0.036 56.397 56.287 0.243 0.000 1.113 168 K CB 1.422 34.166 32.500 0.408 0.000 0.850 168 K HN 0.010 nan 8.250 nan 0.000 0.503 169 V N 1.602 121.593 119.914 0.129 0.000 2.417 169 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 169 V C -0.513 175.602 176.094 0.036 0.000 1.024 169 V CA -0.847 61.517 62.300 0.107 0.000 0.861 169 V CB 1.630 33.492 31.823 0.064 0.000 0.985 169 V HN 0.022 nan 8.190 nan 0.000 0.436 170 K N 4.879 125.298 120.400 0.031 0.000 2.339 170 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 170 K C -0.841 175.769 176.600 0.016 0.000 0.986 170 K CA -0.108 56.141 56.287 -0.063 0.000 0.866 170 K CB 1.407 33.747 32.500 -0.266 0.000 1.103 170 K HN 0.566 nan 8.250 nan 0.000 0.441 171 I N 5.122 125.716 120.570 0.040 0.000 2.315 171 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 171 I C -0.246 175.881 176.117 0.017 0.000 1.006 171 I CA -0.515 60.846 61.300 0.103 0.000 1.265 171 I CB 0.777 38.885 38.000 0.181 0.000 1.387 171 I HN 0.400 nan 8.210 nan 0.000 0.475 172 I N 8.382 128.927 120.570 -0.042 0.000 2.389 172 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 172 I C -2.372 173.805 176.117 0.100 0.000 0.999 172 I CA -2.185 59.136 61.300 0.035 0.000 1.129 172 I CB 1.931 39.981 38.000 0.083 0.000 1.288 172 I HN 0.225 nan 8.210 nan 0.000 0.444 173 P HA 0.112 nan 4.420 nan 0.000 0.271 173 P C -0.054 177.296 177.300 0.083 0.000 1.226 173 P CA -0.081 63.060 63.100 0.068 0.000 0.765 173 P CB 1.070 32.800 31.700 0.049 0.000 0.835 174 A N 3.043 125.895 122.820 0.053 0.000 2.508 174 A HA 0.120 4.440 4.320 -0.000 0.000 0.257 174 A C 1.082 178.651 177.584 -0.026 0.000 1.226 174 A CA 0.063 52.108 52.037 0.013 0.000 0.947 174 A CB -0.647 18.343 19.000 -0.016 0.000 1.079 174 A HN 0.411 nan 8.150 nan 0.000 0.531 175 N N 1.247 119.942 118.700 -0.007 0.000 2.802 175 N HA 0.173 4.913 4.740 -0.000 0.000 0.288 175 N C 0.033 175.538 175.510 -0.008 0.000 1.268 175 N CA 0.142 53.185 53.050 -0.012 0.000 1.035 175 N CB -0.388 38.096 38.487 -0.004 0.000 1.353 175 N HN 0.483 nan 8.380 nan 0.000 0.522 176 R N -1.040 119.453 120.500 -0.012 0.000 2.885 176 R HA 0.271 4.611 4.340 -0.000 0.000 0.260 176 R C -0.907 175.383 176.300 -0.017 0.000 1.107 176 R CA -0.992 55.103 56.100 -0.008 0.000 0.978 176 R CB 0.500 30.801 30.300 0.003 0.000 1.227 176 R HN 0.235 nan 8.270 nan 0.000 0.473 177 D N -0.229 120.165 120.400 -0.011 0.000 2.423 177 D HA -0.067 4.573 4.640 -0.000 0.000 0.238 177 D C 0.892 177.184 176.300 -0.013 0.000 1.142 177 D CA -0.077 53.915 54.000 -0.013 0.000 0.884 177 D CB 1.174 41.971 40.800 -0.005 0.000 1.199 177 D HN 0.232 nan 8.370 nan 0.000 0.438 178 V N 3.250 123.150 119.914 -0.025 0.000 2.594 178 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 178 V C 1.355 177.461 176.094 0.021 0.000 1.069 178 V CA 1.842 64.123 62.300 -0.033 0.000 1.082 178 V CB -0.705 31.083 31.823 -0.059 0.000 0.680 178 V HN 0.590 nan 8.190 nan 0.000 0.469 179 N N -0.094 118.626 118.700 0.034 0.000 2.300 179 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 179 N C 1.719 177.278 175.510 0.082 0.000 1.016 179 N CA 1.387 54.486 53.050 0.081 0.000 0.876 179 N CB -0.120 38.398 38.487 0.053 0.000 0.979 179 N HN 0.638 nan 8.380 nan 0.000 0.432 180 E N 0.677 120.903 120.200 0.044 0.000 2.072 180 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 180 E C 2.003 178.627 176.600 0.041 0.000 0.985 180 E CA 0.716 57.135 56.400 0.033 0.000 0.801 180 E CB 0.113 29.825 29.700 0.019 0.000 0.750 180 E HN 0.033 nan 8.360 nan 0.000 0.452 181 V N 0.723 120.664 119.914 0.046 0.000 2.287 181 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 181 V C 2.098 178.260 176.094 0.113 0.000 1.053 181 V CA 1.901 64.240 62.300 0.065 0.000 1.027 181 V CB -0.572 31.249 31.823 -0.003 0.000 0.646 181 V HN 0.323 nan 8.190 nan 0.000 0.447 182 Y N 1.693 121.994 120.300 0.002 0.000 2.293 182 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 182 Y C 2.411 178.342 175.900 0.051 0.000 1.137 182 Y CA 1.568 59.680 58.100 0.020 0.000 1.202 182 Y CB -0.577 37.875 38.460 -0.013 0.000 0.990 182 Y HN 0.414 nan 8.280 nan 0.000 0.537 183 N N 0.261 118.898 118.700 -0.105 0.000 2.094 183 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 183 N C 1.372 176.788 175.510 -0.156 0.000 1.023 183 N CA 2.149 55.110 53.050 -0.149 0.000 0.857 183 N CB -0.325 38.142 38.487 -0.034 0.000 1.013 183 N HN 0.290 nan 8.380 nan 0.000 0.426 184 D N -0.624 119.731 120.400 -0.075 0.000 2.117 184 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 184 D C 2.087 178.367 176.300 -0.034 0.000 0.982 184 D CA 0.726 54.707 54.000 -0.031 0.000 0.828 184 D CB -0.438 40.376 40.800 0.024 0.000 0.967 184 D HN 0.128 nan 8.370 nan 0.000 0.464 185 V N 1.080 120.967 119.914 -0.044 0.000 2.255 185 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 185 V C 2.456 178.482 176.094 -0.113 0.000 1.051 185 V CA 1.862 64.162 62.300 -0.000 0.000 1.018 185 V CB -0.463 31.428 31.823 0.113 0.000 0.641 185 V HN 0.227 nan 8.190 nan 0.000 0.445 186 E N 0.114 120.046 120.200 -0.447 0.000 2.077 186 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 186 E C 2.080 178.727 176.600 0.078 0.000 0.989 186 E CA 1.379 57.674 56.400 -0.174 0.000 0.800 186 E CB -0.067 29.385 29.700 -0.413 0.000 0.746 186 E HN 0.579 nan 8.360 nan 0.000 0.452 187 N N 0.729 119.418 118.700 -0.018 0.000 2.166 187 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 187 N C 1.825 177.356 175.510 0.035 0.000 1.019 187 N CA 0.642 53.705 53.050 0.021 0.000 0.856 187 N CB -0.361 38.117 38.487 -0.016 0.000 0.993 187 N HN 0.184 nan 8.380 nan 0.000 0.426 188 L N -0.111 121.134 121.223 0.036 0.000 1.994 188 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 188 L C 1.816 178.686 176.870 -0.001 0.000 1.071 188 L CA 1.560 56.400 54.840 0.000 0.000 0.745 188 L CB -0.800 41.276 42.059 0.030 0.000 0.892 188 L HN -0.047 nan 8.230 nan 0.000 0.431 189 F N 0.197 120.065 119.950 -0.135 0.000 2.234 189 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 189 F C 2.382 178.146 175.800 -0.059 0.000 1.087 189 F CA 1.367 59.252 58.000 -0.191 0.000 1.340 189 F CB -0.442 38.026 39.000 -0.887 0.000 1.031 189 F HN 0.077 nan 8.300 nan 0.000 0.500 190 K N -0.153 120.394 120.400 0.245 0.000 2.026 190 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 190 K C 2.345 178.965 176.600 0.034 0.000 1.048 190 K CA 1.745 58.164 56.287 0.221 0.000 0.929 190 K CB -0.503 32.127 32.500 0.216 0.000 0.713 190 K HN 0.295 nan 8.250 nan 0.000 0.439 191 S N 0.684 116.369 115.700 -0.026 0.000 2.419 191 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 191 S C 1.819 176.305 174.600 -0.189 0.000 1.016 191 S CA 0.926 59.071 58.200 -0.092 0.000 0.974 191 S CB -0.083 63.060 63.200 -0.095 0.000 0.786 191 S HN 0.117 nan 8.310 nan 0.000 0.492 192 M N 0.989 120.405 119.600 -0.306 0.000 2.618 192 M HA 0.249 4.729 4.480 -0.000 0.000 0.240 192 M C 1.657 177.491 176.300 -0.777 0.000 1.123 192 M CA 0.748 55.724 55.300 -0.541 0.000 1.060 192 M CB -1.061 31.147 32.600 -0.653 0.000 1.535 192 M HN 0.697 nan 8.290 nan 0.000 0.507 193 G N 0.537 109.072 108.800 -0.442 0.000 2.132 193 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.234 193 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.234 193 G C -0.095 174.742 174.900 -0.105 0.000 0.989 193 G CA -0.269 44.675 45.100 -0.260 0.000 0.676 193 G HN 0.332 nan 8.290 nan 0.000 0.522 194 F N 0.000 120.068 119.950 0.197 0.000 2.286 194 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 194 F CA 0.000 58.206 58.000 0.344 0.000 1.383 194 F CB 0.000 39.165 39.000 0.275 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574