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 2qib_1_A DATA FIRST_RESID 10 DATA SEQUENCE GVEERRQQLI GVALDLFSRR SPDEVSIDEI ASAAGISRPL VYHYFPGKLS DATA SEQUENCE LYEAALQRAS DDLADRFVEP RQGPLGARLL RVXGRYFDFV DEHGPGFSAL DATA SEQUENCE XRGGPAVGST TTNALVDSVR QAAYVQILSH LDVTEPPARL ELVVRSWISL DATA SEQUENCE AESTALLWLD GRRIPRAELE TQLVHDFAAL XAVSAAYDEE XGALVRRVLA DATA SEQUENCE DEPEDGPFGD LVDRLLALSA R 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 10 G C 0.000 174.954 174.900 0.090 0.000 0.946 10 G CA 0.000 45.134 45.100 0.057 0.000 0.502 11 V N 0.446 120.435 119.914 0.126 0.000 2.295 11 V HA -0.088 4.022 4.120 -0.017 0.000 0.246 11 V C 2.656 178.880 176.094 0.216 0.000 1.049 11 V CA 2.370 64.809 62.300 0.232 0.000 1.024 11 V CB -0.364 31.576 31.823 0.195 0.000 0.648 11 V HN 0.674 nan 8.190 nan 0.000 0.447 12 E N -0.070 120.204 120.200 0.124 0.000 2.106 12 E HA -0.211 4.129 4.350 -0.017 0.000 0.192 12 E C 2.160 178.789 176.600 0.049 0.000 0.984 12 E CA 1.213 57.666 56.400 0.089 0.000 0.806 12 E CB -0.232 29.506 29.700 0.062 0.000 0.750 12 E HN 0.758 nan 8.360 nan 0.000 0.458 13 E N 0.734 120.955 120.200 0.036 0.000 2.058 13 E HA -0.244 4.096 4.350 -0.017 0.000 0.194 13 E C 2.174 178.757 176.600 -0.029 0.000 0.997 13 E CA 1.295 57.700 56.400 0.010 0.000 0.801 13 E CB 0.070 29.777 29.700 0.012 0.000 0.746 13 E HN -0.081 nan 8.360 nan 0.000 0.450 14 R N 0.989 121.457 120.500 -0.053 0.000 2.081 14 R HA -0.102 4.228 4.340 -0.017 0.000 0.235 14 R C 2.374 178.457 176.300 -0.361 0.000 1.131 14 R CA 1.889 57.872 56.100 -0.196 0.000 0.960 14 R CB -0.408 29.768 30.300 -0.207 0.000 0.856 14 R HN 0.091 nan 8.270 nan 0.000 0.436 15 R N -0.325 119.986 120.500 -0.314 0.000 2.083 15 R HA -0.150 4.180 4.340 -0.017 0.000 0.237 15 R C 1.935 178.237 176.300 0.003 0.000 1.137 15 R CA 1.829 57.819 56.100 -0.184 0.000 0.951 15 R CB -0.108 30.232 30.300 0.067 0.000 0.851 15 R HN 0.283 nan 8.270 nan 0.000 0.434 16 Q N 0.262 120.068 119.800 0.009 0.000 2.119 16 Q HA -0.201 4.129 4.340 -0.017 0.000 0.201 16 Q C 1.924 177.927 176.000 0.005 0.000 0.972 16 Q CA 1.284 57.107 55.803 0.032 0.000 0.847 16 Q CB -0.287 28.470 28.738 0.030 0.000 0.903 16 Q HN 0.515 nan 8.270 nan 0.000 0.433 17 Q N 0.083 119.865 119.800 -0.030 0.000 2.061 17 Q HA -0.177 4.153 4.340 -0.017 0.000 0.204 17 Q C 1.937 177.910 176.000 -0.045 0.000 0.984 17 Q CA 1.021 56.800 55.803 -0.040 0.000 0.846 17 Q CB -0.007 28.697 28.738 -0.056 0.000 0.902 17 Q HN 0.231 nan 8.270 nan 0.000 0.421 18 L N 0.981 122.168 121.223 -0.061 0.000 2.042 18 L HA -0.169 4.161 4.340 -0.017 0.000 0.210 18 L C 2.277 179.119 176.870 -0.048 0.000 1.076 18 L CA 1.495 56.307 54.840 -0.045 0.000 0.749 18 L CB -0.786 41.272 42.059 -0.002 0.000 0.893 18 L HN 0.312 nan 8.230 nan 0.000 0.432 19 I N -1.169 119.402 120.570 0.002 0.000 2.208 19 I HA -0.250 3.910 4.170 -0.017 0.000 0.245 19 I C 2.436 178.540 176.117 -0.022 0.000 1.097 19 I CA 1.330 62.613 61.300 -0.028 0.000 1.363 19 I CB -0.937 37.098 38.000 0.058 0.000 1.051 19 I HN 0.356 nan 8.210 nan 0.000 0.413 20 G N 0.415 109.209 108.800 -0.010 0.000 2.418 20 G HA2 -0.171 3.779 3.960 -0.017 0.000 0.217 20 G HA3 -0.171 3.779 3.960 -0.017 0.000 0.217 20 G C 1.717 176.601 174.900 -0.027 0.000 1.158 20 G CA 0.806 45.901 45.100 -0.008 0.000 0.771 20 G HN 0.236 nan 8.290 nan 0.000 0.545 21 V N 1.552 121.437 119.914 -0.048 0.000 2.295 21 V HA -0.121 3.989 4.120 -0.017 0.000 0.246 21 V C 3.339 179.372 176.094 -0.102 0.000 1.049 21 V CA 2.017 64.273 62.300 -0.073 0.000 1.024 21 V CB -0.864 30.912 31.823 -0.079 0.000 0.648 21 V HN 0.475 nan 8.190 nan 0.000 0.447 22 A N -0.126 122.633 122.820 -0.102 0.000 1.883 22 A HA -0.229 4.081 4.320 -0.017 0.000 0.217 22 A C 2.175 179.774 177.584 0.025 0.000 1.186 22 A CA 2.214 54.188 52.037 -0.106 0.000 0.624 22 A CB -0.666 18.323 19.000 -0.018 0.000 0.822 22 A HN 0.441 nan 8.150 nan 0.000 0.444 23 L N 0.423 121.679 121.223 0.055 0.000 2.046 23 L HA -0.172 4.158 4.340 -0.017 0.000 0.208 23 L C 1.944 178.855 176.870 0.069 0.000 1.077 23 L CA 2.804 57.701 54.840 0.095 0.000 0.747 23 L CB -0.871 41.226 42.059 0.064 0.000 0.896 23 L HN 0.525 nan 8.230 nan 0.000 0.432 24 D N -0.916 119.482 120.400 -0.003 0.000 2.092 24 D HA -0.227 4.403 4.640 -0.017 0.000 0.193 24 D C 2.182 178.449 176.300 -0.055 0.000 0.994 24 D CA 1.857 55.834 54.000 -0.039 0.000 0.828 24 D CB -0.139 40.624 40.800 -0.061 0.000 0.963 24 D HN 0.421 nan 8.370 nan 0.000 0.450 25 L N -0.880 120.271 121.223 -0.120 0.000 2.056 25 L HA -0.089 4.241 4.340 -0.017 0.000 0.207 25 L C 2.195 178.991 176.870 -0.123 0.000 1.078 25 L CA 0.604 55.331 54.840 -0.187 0.000 0.749 25 L CB -0.489 41.368 42.059 -0.335 0.000 0.901 25 L HN 0.067 nan 8.230 nan 0.000 0.433 26 F N -0.053 119.908 119.950 0.019 0.000 2.451 26 F HA -0.105 4.416 4.527 -0.011 0.000 0.299 26 F C 2.611 178.449 175.800 0.064 0.000 1.101 26 F CA 0.715 58.756 58.000 0.068 0.000 1.436 26 F CB -0.648 38.393 39.000 0.067 0.000 1.074 26 F HN -0.022 nan 8.300 nan 0.000 0.553 27 S N -0.532 115.283 115.700 0.191 0.000 2.425 27 S HA -0.045 4.415 4.470 -0.017 0.000 0.225 27 S C 2.013 176.651 174.600 0.063 0.000 1.024 27 S CA 0.599 58.876 58.200 0.130 0.000 0.951 27 S CB -0.038 63.192 63.200 0.049 0.000 0.796 27 S HN 0.326 nan 8.310 nan 0.000 0.498 28 R N 0.350 120.867 120.500 0.028 0.000 2.161 28 R HA 0.216 4.546 4.340 -0.017 0.000 0.213 28 R C 0.446 176.757 176.300 0.018 0.000 1.055 28 R CA 0.709 56.806 56.100 -0.004 0.000 0.996 28 R CB 0.231 30.510 30.300 -0.035 0.000 0.901 28 R HN 0.177 nan 8.270 nan 0.000 0.456 29 R N -0.261 120.272 120.500 0.055 0.000 2.774 29 R HA 0.221 4.551 4.340 -0.017 0.000 0.272 29 R C -0.716 175.657 176.300 0.123 0.000 1.000 29 R CA -0.623 55.513 56.100 0.060 0.000 0.906 29 R CB 1.945 32.262 30.300 0.028 0.000 1.227 29 R HN 0.031 nan 8.270 nan 0.000 0.468 30 S N 1.194 116.952 115.700 0.097 0.000 2.563 30 S HA 0.064 4.524 4.470 -0.017 0.000 0.284 30 S C -1.567 173.128 174.600 0.158 0.000 1.331 30 S CA -0.831 57.437 58.200 0.113 0.000 1.047 30 S CB 0.583 63.818 63.200 0.058 0.000 0.859 30 S HN 0.464 nan 8.310 nan 0.000 0.514 31 P HA -0.098 nan 4.420 nan 0.000 0.223 31 P C 0.956 178.361 177.300 0.175 0.000 1.151 31 P CA 1.123 64.395 63.100 0.286 0.000 0.787 31 P CB -0.185 31.490 31.700 -0.042 0.000 0.788 32 D N 0.741 121.181 120.400 0.067 0.000 2.309 32 D HA -0.184 4.446 4.640 -0.017 0.000 0.212 32 D C 0.975 177.303 176.300 0.045 0.000 0.968 32 D CA 0.936 54.960 54.000 0.041 0.000 0.882 32 D CB -0.668 40.140 40.800 0.013 0.000 0.918 32 D HN 0.303 nan 8.370 nan 0.000 0.503 33 E N 0.018 120.249 120.200 0.052 0.000 2.451 33 E HA 0.212 4.552 4.350 -0.017 0.000 0.194 33 E C -0.457 176.143 176.600 -0.000 0.000 1.027 33 E CA -0.186 56.228 56.400 0.023 0.000 0.914 33 E CB 1.368 31.078 29.700 0.017 0.000 1.054 33 E HN 0.072 nan 8.360 nan 0.000 0.461 34 V N 1.763 121.682 119.914 0.009 0.000 2.444 34 V HA 0.225 4.335 4.120 -0.017 0.000 0.294 34 V C 0.006 176.059 176.094 -0.068 0.000 1.022 34 V CA -0.763 61.468 62.300 -0.114 0.000 0.850 34 V CB 1.678 33.276 31.823 -0.376 0.000 0.992 34 V HN 0.173 nan 8.190 nan 0.000 0.426 35 S N 4.950 120.599 115.700 -0.085 0.000 2.664 35 S HA 0.589 5.049 4.470 -0.017 0.000 0.304 35 S C 0.937 175.501 174.600 -0.060 0.000 1.099 35 S CA -0.847 57.334 58.200 -0.031 0.000 1.003 35 S CB 1.642 64.838 63.200 -0.008 0.000 1.092 35 S HN 0.343 nan 8.310 nan 0.000 0.525 36 I N 1.312 121.870 120.570 -0.019 0.000 2.208 36 I HA -0.148 4.012 4.170 -0.017 0.000 0.245 36 I C 1.815 177.910 176.117 -0.037 0.000 1.097 36 I CA 1.431 62.697 61.300 -0.057 0.000 1.363 36 I CB -1.553 36.404 38.000 -0.072 0.000 1.051 36 I HN 0.684 nan 8.210 nan 0.000 0.413 37 D N 0.822 121.224 120.400 0.003 0.000 2.149 37 D HA -0.194 4.436 4.640 -0.017 0.000 0.198 37 D C 2.169 178.455 176.300 -0.024 0.000 0.990 37 D CA 1.177 55.181 54.000 0.007 0.000 0.839 37 D CB -0.106 40.707 40.800 0.021 0.000 0.948 37 D HN 0.467 nan 8.370 nan 0.000 0.460 38 E N -0.113 120.058 120.200 -0.049 0.000 2.106 38 E HA -0.069 4.271 4.350 -0.017 0.000 0.192 38 E C 2.337 178.882 176.600 -0.093 0.000 0.984 38 E CA 0.320 56.677 56.400 -0.072 0.000 0.806 38 E CB 0.054 29.698 29.700 -0.093 0.000 0.750 38 E HN 0.299 nan 8.360 nan 0.000 0.458 39 I N 1.168 121.667 120.570 -0.119 0.000 2.179 39 I HA -0.279 3.881 4.170 -0.017 0.000 0.242 39 I C 2.570 178.641 176.117 -0.076 0.000 1.088 39 I CA 0.985 62.209 61.300 -0.128 0.000 1.357 39 I CB -0.337 37.566 38.000 -0.162 0.000 1.051 39 I HN 0.088 nan 8.210 nan 0.000 0.409 40 A N -0.100 122.690 122.820 -0.049 0.000 1.883 40 A HA -0.284 4.026 4.320 -0.017 0.000 0.217 40 A C 2.502 180.076 177.584 -0.017 0.000 1.186 40 A CA 2.447 54.474 52.037 -0.015 0.000 0.624 40 A CB -1.004 18.004 19.000 0.013 0.000 0.822 40 A HN 0.419 nan 8.150 nan 0.000 0.444 41 S N -0.430 115.257 115.700 -0.022 0.000 2.353 41 S HA -0.093 4.367 4.470 -0.017 0.000 0.222 41 S C 2.207 176.789 174.600 -0.030 0.000 1.035 41 S CA 1.815 60.002 58.200 -0.021 0.000 1.025 41 S CB -0.577 62.610 63.200 -0.022 0.000 0.902 41 S HN 0.919 nan 8.310 nan 0.000 0.440 42 A N 1.085 123.878 122.820 -0.045 0.000 1.940 42 A HA 0.162 4.472 4.320 -0.017 0.000 0.219 42 A C 2.355 179.913 177.584 -0.043 0.000 1.176 42 A CA 1.902 53.910 52.037 -0.050 0.000 0.631 42 A CB -1.186 17.772 19.000 -0.070 0.000 0.814 42 A HN 0.824 nan 8.150 nan 0.000 0.446 43 A N -1.934 120.860 122.820 -0.043 0.000 2.167 43 A HA 0.392 4.702 4.320 -0.017 0.000 0.214 43 A C 1.842 179.412 177.584 -0.023 0.000 1.151 43 A CA 1.277 53.292 52.037 -0.037 0.000 0.735 43 A CB -0.896 18.078 19.000 -0.042 0.000 0.802 43 A HN 1.952 nan 8.150 nan 0.000 0.467 44 G N -0.473 108.317 108.800 -0.016 0.000 2.160 44 G HA2 -0.221 3.729 3.960 -0.017 0.000 0.244 44 G HA3 -0.221 3.729 3.960 -0.017 0.000 0.244 44 G C 0.152 175.054 174.900 0.004 0.000 1.022 44 G CA 0.531 45.627 45.100 -0.007 0.000 0.741 44 G HN 1.430 nan 8.290 nan 0.000 0.508 45 I N -2.814 117.762 120.570 0.011 0.000 3.206 45 I HA 0.898 5.058 4.170 -0.017 0.000 0.313 45 I C 0.498 176.639 176.117 0.041 0.000 1.103 45 I CA -0.718 60.600 61.300 0.031 0.000 0.985 45 I CB 1.881 39.910 38.000 0.047 0.000 1.240 45 I HN 0.343 nan 8.210 nan 0.000 0.464 46 S N 1.454 117.188 115.700 0.058 0.000 2.617 46 S HA 0.316 4.776 4.470 -0.017 0.000 0.269 46 S C 1.027 175.685 174.600 0.097 0.000 1.292 46 S CA -0.411 57.830 58.200 0.067 0.000 1.010 46 S CB 1.628 64.868 63.200 0.066 0.000 0.944 46 S HN 0.933 nan 8.310 nan 0.000 0.536 47 R N 1.265 121.829 120.500 0.108 0.000 2.094 47 R HA -0.066 4.264 4.340 -0.017 0.000 0.239 47 R C -1.010 175.455 176.300 0.276 0.000 1.137 47 R CA 1.905 58.102 56.100 0.163 0.000 0.943 47 R CB -1.807 28.592 30.300 0.166 0.000 0.850 47 R HN 0.550 nan 8.270 nan 0.000 0.433 48 P HA -0.146 nan 4.420 nan 0.000 0.216 48 P C 1.274 178.743 177.300 0.281 0.000 1.150 48 P CA 0.823 64.087 63.100 0.273 0.000 0.837 48 P CB -0.109 31.677 31.700 0.142 0.000 0.786 49 L N -0.622 120.726 121.223 0.209 0.000 2.131 49 L HA -0.115 4.215 4.340 -0.017 0.000 0.210 49 L C 2.104 179.186 176.870 0.354 0.000 1.092 49 L CA 1.627 56.608 54.840 0.234 0.000 0.759 49 L CB -1.091 41.069 42.059 0.169 0.000 0.903 49 L HN -0.191 nan 8.230 nan 0.000 0.435 50 V N -1.159 118.908 119.914 0.255 0.000 2.343 50 V HA -0.327 3.783 4.120 -0.017 0.000 0.247 50 V C 2.148 178.385 176.094 0.239 0.000 1.051 50 V CA 1.867 64.293 62.300 0.210 0.000 1.036 50 V CB -0.924 30.887 31.823 -0.019 0.000 0.654 50 V HN 0.432 nan 8.190 nan 0.000 0.451 51 Y N -0.598 119.850 120.300 0.247 0.000 2.571 51 Y HA -0.137 4.403 4.550 -0.017 0.000 0.294 51 Y C 2.442 178.426 175.900 0.138 0.000 1.141 51 Y CA 1.410 59.626 58.100 0.194 0.000 1.308 51 Y CB -0.709 37.830 38.460 0.131 0.000 1.002 51 Y HN 0.391 nan 8.280 nan 0.000 0.551 52 H N -1.494 117.677 119.070 0.168 0.000 2.421 52 H HA -0.183 4.363 4.556 -0.016 0.000 0.298 52 H C 1.160 176.319 175.328 -0.281 0.000 1.087 52 H CA 2.003 57.998 56.048 -0.088 0.000 1.330 52 H CB -0.137 29.503 29.762 -0.205 0.000 1.388 52 H HN 0.349 nan 8.280 nan 0.000 0.526 53 Y N -2.030 118.265 120.300 -0.009 0.000 2.479 53 Y HA 0.215 4.754 4.550 -0.017 0.000 0.283 53 Y C -0.194 175.257 175.900 -0.747 0.000 1.109 53 Y CA -0.026 57.876 58.100 -0.329 0.000 1.239 53 Y CB 0.661 39.025 38.460 -0.159 0.000 1.108 53 Y HN -0.026 nan 8.280 nan 0.000 0.548 54 F N 0.409 120.454 119.950 0.159 0.000 2.561 54 F HA 0.369 4.885 4.527 -0.017 0.000 0.313 54 F C -1.975 173.900 175.800 0.126 0.000 1.126 54 F CA -2.605 55.457 58.000 0.103 0.000 0.918 54 F CB 1.738 40.784 39.000 0.076 0.000 1.199 54 F HN -0.298 nan 8.300 nan 0.000 0.444 55 P HA 0.163 nan 4.420 nan 0.000 0.237 55 P C 0.281 177.800 177.300 0.366 0.000 1.178 55 P CA 0.682 63.949 63.100 0.278 0.000 0.766 55 P CB 0.826 32.619 31.700 0.155 0.000 0.876 56 G N -0.610 108.380 108.800 0.317 0.000 2.506 56 G HA2 0.184 4.134 3.960 -0.017 0.000 0.292 56 G HA3 0.184 4.134 3.960 -0.017 0.000 0.292 56 G C 0.122 175.125 174.900 0.171 0.000 1.425 56 G CA -0.411 44.864 45.100 0.292 0.000 0.788 56 G HN -0.170 nan 8.290 nan 0.000 0.490 57 K N -0.747 119.740 120.400 0.146 0.000 2.063 57 K HA -0.092 4.218 4.320 -0.017 0.000 0.208 57 K C 2.414 179.082 176.600 0.114 0.000 1.048 57 K CA 1.787 58.149 56.287 0.125 0.000 0.928 57 K CB -0.216 32.367 32.500 0.139 0.000 0.713 57 K HN 0.286 nan 8.250 nan 0.000 0.442 58 L N 1.186 122.458 121.223 0.082 0.000 2.046 58 L HA -0.172 4.158 4.340 -0.017 0.000 0.208 58 L C 2.253 179.181 176.870 0.096 0.000 1.077 58 L CA 2.332 57.204 54.840 0.052 0.000 0.747 58 L CB -0.710 41.365 42.059 0.026 0.000 0.896 58 L HN 0.352 nan 8.230 nan 0.000 0.432 59 S N -1.240 114.536 115.700 0.127 0.000 2.402 59 S HA -0.165 4.295 4.470 -0.017 0.000 0.229 59 S C 1.997 176.661 174.600 0.107 0.000 1.021 59 S CA 1.145 59.449 58.200 0.174 0.000 0.974 59 S CB -0.908 62.453 63.200 0.269 0.000 0.800 59 S HN 0.361 nan 8.310 nan 0.000 0.484 60 L N 0.605 121.794 121.223 -0.058 0.000 2.072 60 L HA 0.140 4.470 4.340 -0.017 0.000 0.205 60 L C 2.239 179.012 176.870 -0.161 0.000 1.079 60 L CA 1.580 56.154 54.840 -0.443 0.000 0.752 60 L CB -1.495 40.315 42.059 -0.416 0.000 0.906 60 L HN 0.425 nan 8.230 nan 0.000 0.436 61 Y N 0.740 120.920 120.300 -0.199 0.000 2.165 61 Y HA -0.279 4.258 4.550 -0.022 0.000 0.286 61 Y C 2.424 178.158 175.900 -0.277 0.000 1.155 61 Y CA 2.280 60.090 58.100 -0.483 0.000 1.164 61 Y CB -0.064 37.977 38.460 -0.700 0.000 0.978 61 Y HN 0.377 nan 8.280 nan 0.000 0.513 62 E N -0.208 119.969 120.200 -0.039 0.000 2.110 62 E HA -0.205 4.135 4.350 -0.017 0.000 0.193 62 E C 2.357 178.910 176.600 -0.078 0.000 0.988 62 E CA 0.946 57.319 56.400 -0.045 0.000 0.804 62 E CB -0.325 29.408 29.700 0.054 0.000 0.745 62 E HN 0.585 nan 8.360 nan 0.000 0.458 63 A N 1.478 124.270 122.820 -0.046 0.000 1.902 63 A HA -0.101 4.209 4.320 -0.017 0.000 0.217 63 A C 2.398 179.945 177.584 -0.062 0.000 1.181 63 A CA 1.615 53.654 52.037 0.002 0.000 0.623 63 A CB -0.654 18.403 19.000 0.094 0.000 0.818 63 A HN 0.293 nan 8.150 nan 0.000 0.443 64 A N -0.450 122.286 122.820 -0.140 0.000 1.883 64 A HA -0.072 4.238 4.320 -0.017 0.000 0.217 64 A C 2.136 179.624 177.584 -0.160 0.000 1.186 64 A CA 1.808 53.773 52.037 -0.120 0.000 0.624 64 A CB -0.649 18.296 19.000 -0.091 0.000 0.822 64 A HN 0.715 nan 8.150 nan 0.000 0.444 65 L N -0.368 120.679 121.223 -0.292 0.000 2.083 65 L HA -0.164 4.166 4.340 -0.017 0.000 0.209 65 L C 2.476 179.280 176.870 -0.110 0.000 1.083 65 L CA 2.678 57.366 54.840 -0.254 0.000 0.752 65 L CB -0.787 41.057 42.059 -0.359 0.000 0.899 65 L HN 0.537 nan 8.230 nan 0.000 0.433 66 Q N -0.098 119.655 119.800 -0.077 0.000 2.061 66 Q HA -0.268 4.062 4.340 -0.017 0.000 0.204 66 Q C 2.495 178.485 176.000 -0.017 0.000 0.984 66 Q CA 2.191 57.977 55.803 -0.029 0.000 0.846 66 Q CB -0.351 28.387 28.738 -0.001 0.000 0.902 66 Q HN 0.504 nan 8.270 nan 0.000 0.421 67 R N -0.741 119.753 120.500 -0.010 0.000 2.073 67 R HA -0.138 4.192 4.340 -0.017 0.000 0.234 67 R C 2.103 178.415 176.300 0.020 0.000 1.134 67 R CA 1.445 57.551 56.100 0.011 0.000 0.952 67 R CB -0.509 29.805 30.300 0.023 0.000 0.850 67 R HN 0.374 nan 8.270 nan 0.000 0.433 68 A N 0.034 122.861 122.820 0.011 0.000 1.902 68 A HA -0.134 4.176 4.320 -0.017 0.000 0.217 68 A C 2.215 179.821 177.584 0.037 0.000 1.181 68 A CA 1.916 53.987 52.037 0.057 0.000 0.623 68 A CB -0.546 18.443 19.000 -0.018 0.000 0.818 68 A HN 0.425 nan 8.150 nan 0.000 0.443 69 S N 0.160 115.844 115.700 -0.027 0.000 2.368 69 S HA -0.148 4.312 4.470 -0.017 0.000 0.225 69 S C 1.636 176.159 174.600 -0.128 0.000 1.030 69 S CA 1.394 59.542 58.200 -0.086 0.000 0.999 69 S CB -0.438 62.736 63.200 -0.044 0.000 0.844 69 S HN 0.602 nan 8.310 nan 0.000 0.459 70 D N 1.196 121.552 120.400 -0.073 0.000 2.123 70 D HA -0.115 4.515 4.640 -0.017 0.000 0.196 70 D C 1.731 177.968 176.300 -0.105 0.000 0.992 70 D CA 1.079 55.036 54.000 -0.071 0.000 0.833 70 D CB -0.550 40.235 40.800 -0.026 0.000 0.954 70 D HN 0.312 nan 8.370 nan 0.000 0.455 71 D N 0.263 120.620 120.400 -0.072 0.000 2.087 71 D HA -0.152 4.478 4.640 -0.017 0.000 0.192 71 D C 2.082 178.233 176.300 -0.248 0.000 0.993 71 D CA 0.589 54.560 54.000 -0.048 0.000 0.828 71 D CB -0.350 40.532 40.800 0.135 0.000 0.968 71 D HN 0.086 nan 8.370 nan 0.000 0.448 72 L N 0.805 121.704 121.223 -0.540 0.000 2.017 72 L HA -0.007 4.323 4.340 -0.017 0.000 0.208 72 L C 2.348 178.585 176.870 -1.055 0.000 1.073 72 L CA 2.362 56.608 54.840 -0.991 0.000 0.745 72 L CB -1.304 39.920 42.059 -1.391 0.000 0.894 72 L HN 0.112 nan 8.230 nan 0.000 0.432 73 A N -0.824 121.557 122.820 -0.731 0.000 1.917 73 A HA -0.262 4.048 4.320 -0.017 0.000 0.219 73 A C 2.005 179.362 177.584 -0.377 0.000 1.182 73 A CA 2.076 53.768 52.037 -0.576 0.000 0.633 73 A CB -0.913 17.977 19.000 -0.183 0.000 0.819 73 A HN 0.553 nan 8.150 nan 0.000 0.448 74 D N -0.713 119.533 120.400 -0.257 0.000 2.178 74 D HA -0.086 4.544 4.640 -0.017 0.000 0.202 74 D C 2.089 178.323 176.300 -0.110 0.000 0.974 74 D CA 0.843 54.771 54.000 -0.120 0.000 0.841 74 D CB -0.321 40.435 40.800 -0.072 0.000 0.953 74 D HN 0.464 nan 8.370 nan 0.000 0.478 75 R N -0.286 120.081 120.500 -0.222 0.000 2.189 75 R HA -0.058 4.272 4.340 -0.017 0.000 0.223 75 R C 1.558 177.877 176.300 0.032 0.000 1.092 75 R CA 0.451 56.484 56.100 -0.111 0.000 0.989 75 R CB -0.155 30.065 30.300 -0.134 0.000 0.876 75 R HN 0.176 nan 8.270 nan 0.000 0.457 76 F N 0.411 120.354 119.950 -0.011 0.000 2.604 76 F HA -0.000 4.514 4.527 -0.021 0.000 0.298 76 F C 0.996 176.805 175.800 0.015 0.000 1.131 76 F CA -0.304 57.691 58.000 -0.008 0.000 1.457 76 F CB -0.368 38.623 39.000 -0.016 0.000 1.095 76 F HN -0.304 nan 8.300 nan 0.000 0.574 77 V N 1.330 121.354 119.914 0.183 0.000 2.488 77 V HA 0.271 4.381 4.120 -0.017 0.000 0.277 77 V C -0.192 175.977 176.094 0.125 0.000 1.046 77 V CA -0.151 62.232 62.300 0.138 0.000 0.986 77 V CB 1.101 32.973 31.823 0.081 0.000 0.989 77 V HN 0.069 nan 8.190 nan 0.000 0.475 78 E N 6.733 127.034 120.200 0.168 0.000 2.304 78 E HA 0.529 4.869 4.350 -0.017 0.000 0.277 78 E C -2.950 173.767 176.600 0.195 0.000 0.898 78 E CA -1.940 54.548 56.400 0.148 0.000 0.764 78 E CB 2.323 32.072 29.700 0.080 0.000 1.216 78 E HN 0.365 nan 8.360 nan 0.000 0.419 79 P HA 0.121 nan 4.420 nan 0.000 0.266 79 P C -0.681 176.684 177.300 0.108 0.000 1.195 79 P CA 0.082 63.220 63.100 0.064 0.000 0.768 79 P CB 0.423 32.144 31.700 0.035 0.000 0.838 80 R N 2.965 123.453 120.500 -0.021 0.000 3.701 80 R HA 0.177 4.507 4.340 -0.017 0.000 0.210 80 R C 0.051 176.347 176.300 -0.006 0.000 1.598 80 R CA -0.093 55.974 56.100 -0.055 0.000 1.427 80 R CB -0.151 30.007 30.300 -0.236 0.000 1.339 80 R HN 0.458 nan 8.270 nan 0.000 0.720 81 Q N 0.356 120.176 119.800 0.032 0.000 2.345 81 Q HA 0.406 4.736 4.340 -0.017 0.000 0.275 81 Q C 0.212 176.216 176.000 0.008 0.000 1.063 81 Q CA -0.360 55.449 55.803 0.009 0.000 0.819 81 Q CB 2.684 31.426 28.738 0.006 0.000 1.356 81 Q HN 0.624 nan 8.270 nan 0.000 0.418 82 G N 2.786 111.584 108.800 -0.003 0.000 2.796 82 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.226 82 G HA3 -0.195 3.755 3.960 -0.017 0.000 0.226 82 G C -2.621 172.268 174.900 -0.018 0.000 1.381 82 G CA -1.053 44.041 45.100 -0.010 0.000 0.867 82 G HN 0.433 nan 8.290 nan 0.000 0.552 83 P HA 0.293 nan 4.420 nan 0.000 0.266 83 P C 1.157 178.419 177.300 -0.063 0.000 1.195 83 P CA -0.396 62.681 63.100 -0.038 0.000 0.768 83 P CB 0.417 32.100 31.700 -0.029 0.000 0.838 84 L N 2.792 123.963 121.223 -0.087 0.000 2.093 84 L HA -0.057 4.273 4.340 -0.017 0.000 0.208 84 L C 2.583 179.332 176.870 -0.201 0.000 1.085 84 L CA 2.337 57.091 54.840 -0.144 0.000 0.755 84 L CB -1.530 40.432 42.059 -0.162 0.000 0.904 84 L HN 0.562 nan 8.230 nan 0.000 0.435 85 G N -0.926 107.779 108.800 -0.158 0.000 2.446 85 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.217 85 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.217 85 G C 1.724 176.538 174.900 -0.144 0.000 1.168 85 G CA 0.860 45.866 45.100 -0.156 0.000 0.771 85 G HN 0.489 nan 8.290 nan 0.000 0.551 86 A N 0.781 123.540 122.820 -0.101 0.000 1.933 86 A HA -0.013 4.298 4.320 -0.017 0.000 0.218 86 A C 2.454 179.978 177.584 -0.100 0.000 1.175 86 A CA 1.625 53.613 52.037 -0.082 0.000 0.628 86 A CB -0.350 18.620 19.000 -0.050 0.000 0.814 86 A HN 0.400 nan 8.150 nan 0.000 0.444 87 R N -1.143 119.277 120.500 -0.134 0.000 2.070 87 R HA -0.115 4.215 4.340 -0.017 0.000 0.233 87 R C 2.110 178.279 176.300 -0.219 0.000 1.137 87 R CA 1.462 57.460 56.100 -0.170 0.000 0.945 87 R CB -0.704 29.445 30.300 -0.251 0.000 0.845 87 R HN 0.460 nan 8.270 nan 0.000 0.430 88 L N 1.170 122.219 121.223 -0.291 0.000 2.046 88 L HA -0.138 4.192 4.340 -0.017 0.000 0.208 88 L C 2.105 178.896 176.870 -0.131 0.000 1.077 88 L CA 1.408 56.074 54.840 -0.290 0.000 0.747 88 L CB -0.540 41.257 42.059 -0.437 0.000 0.896 88 L HN 0.125 nan 8.230 nan 0.000 0.432 89 L N -0.400 120.756 121.223 -0.112 0.000 2.042 89 L HA -0.201 4.129 4.340 -0.017 0.000 0.210 89 L C 2.678 179.535 176.870 -0.021 0.000 1.076 89 L CA 1.705 56.510 54.840 -0.059 0.000 0.749 89 L CB -0.613 41.399 42.059 -0.078 0.000 0.893 89 L HN 0.251 nan 8.230 nan 0.000 0.432 90 R N -1.033 119.448 120.500 -0.031 0.000 2.081 90 R HA -0.062 4.268 4.340 -0.017 0.000 0.235 90 R C 1.046 177.373 176.300 0.045 0.000 1.131 90 R CA 0.979 57.080 56.100 0.001 0.000 0.960 90 R CB -0.583 29.711 30.300 -0.009 0.000 0.856 90 R HN 0.231 nan 8.270 nan 0.000 0.436 94 R N -0.476 120.132 120.500 0.180 0.000 2.092 94 R HA 0.012 4.342 4.340 -0.017 0.000 0.231 94 R C 2.172 178.628 176.300 0.261 0.000 1.119 94 R CA 1.501 57.712 56.100 0.186 0.000 0.970 94 R CB -0.412 29.982 30.300 0.155 0.000 0.864 94 R HN 0.426 nan 8.270 nan 0.000 0.440 95 Y N 0.771 121.176 120.300 0.175 0.000 2.145 95 Y HA -0.205 4.334 4.550 -0.018 0.000 0.286 95 Y C 1.792 177.725 175.900 0.055 0.000 1.145 95 Y CA 1.261 59.443 58.100 0.138 0.000 1.148 95 Y CB -0.554 38.015 38.460 0.180 0.000 0.981 95 Y HN -0.130 nan 8.280 nan 0.000 0.507 96 F N 0.750 120.585 119.950 -0.192 0.000 2.234 96 F HA -0.155 4.364 4.527 -0.014 0.000 0.299 96 F C 2.181 177.875 175.800 -0.177 0.000 1.087 96 F CA 1.690 59.459 58.000 -0.385 0.000 1.340 96 F CB -0.529 38.179 39.000 -0.486 0.000 1.031 96 F HN 0.069 nan 8.300 nan 0.000 0.500 97 D N -0.299 120.165 120.400 0.108 0.000 2.104 97 D HA -0.234 4.396 4.640 -0.017 0.000 0.194 97 D C 2.105 178.456 176.300 0.084 0.000 0.994 97 D CA 1.242 55.299 54.000 0.095 0.000 0.830 97 D CB -0.747 40.119 40.800 0.109 0.000 0.959 97 D HN 0.236 nan 8.370 nan 0.000 0.452 98 F N 1.266 121.205 119.950 -0.019 0.000 2.069 98 F HA -0.237 4.279 4.527 -0.018 0.000 0.298 98 F C 2.258 178.044 175.800 -0.024 0.000 1.113 98 F CA 1.169 59.190 58.000 0.035 0.000 1.214 98 F CB -0.285 38.718 39.000 0.005 0.000 0.978 98 F HN -0.202 nan 8.300 nan 0.000 0.474 99 V N 0.469 120.296 119.914 -0.145 0.000 2.332 99 V HA -0.325 3.785 4.120 -0.017 0.000 0.248 99 V C 2.205 178.206 176.094 -0.156 0.000 1.055 99 V CA 2.225 64.258 62.300 -0.446 0.000 1.038 99 V CB -0.801 30.539 31.823 -0.805 0.000 0.651 99 V HN 0.402 nan 8.190 nan 0.000 0.450 100 D N 0.350 120.777 120.400 0.044 0.000 2.092 100 D HA -0.219 4.411 4.640 -0.017 0.000 0.193 100 D C 2.163 178.411 176.300 -0.086 0.000 0.994 100 D CA 1.887 55.952 54.000 0.110 0.000 0.828 100 D CB -0.161 40.768 40.800 0.216 0.000 0.963 100 D HN 0.572 nan 8.370 nan 0.000 0.450 101 E N -1.480 118.601 120.200 -0.199 0.000 2.160 101 E HA -0.176 4.164 4.350 -0.017 0.000 0.195 101 E C 1.022 177.261 176.600 -0.602 0.000 0.991 101 E CA 1.003 57.154 56.400 -0.414 0.000 0.810 101 E CB -0.083 29.277 29.700 -0.568 0.000 0.742 101 E HN 0.561 nan 8.360 nan 0.000 0.466 102 H N -1.656 117.217 119.070 -0.329 0.000 2.581 102 H HA 0.228 4.775 4.556 -0.015 0.000 0.275 102 H C 1.483 176.762 175.328 -0.083 0.000 1.126 102 H CA 0.048 55.938 56.048 -0.263 0.000 1.097 102 H CB 0.793 30.263 29.762 -0.488 0.000 1.626 102 H HN 0.148 nan 8.280 nan 0.000 0.565 103 G N 2.182 110.974 108.800 -0.013 0.000 2.545 103 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.217 103 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.217 103 G C -0.641 174.331 174.900 0.120 0.000 1.218 103 G CA 0.622 45.747 45.100 0.042 0.000 0.787 103 G HN 0.298 nan 8.290 nan 0.000 0.571 104 P HA -0.026 nan 4.420 nan 0.000 0.216 104 P C 2.081 179.458 177.300 0.128 0.000 1.150 104 P CA 1.771 64.916 63.100 0.075 0.000 0.837 104 P CB -0.403 31.320 31.700 0.039 0.000 0.786 105 G N -1.317 107.583 108.800 0.166 0.000 2.402 105 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.216 105 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.216 105 G C 1.395 176.426 174.900 0.219 0.000 1.162 105 G CA 0.159 45.384 45.100 0.208 0.000 0.777 105 G HN 0.177 nan 8.290 nan 0.000 0.539 106 F N 2.268 122.270 119.950 0.088 0.000 2.095 106 F HA -0.126 4.396 4.527 -0.008 0.000 0.298 106 F C 2.937 178.782 175.800 0.076 0.000 1.104 106 F CA 1.977 60.033 58.000 0.093 0.000 1.232 106 F CB -0.202 38.858 39.000 0.100 0.000 0.987 106 F HN 0.152 nan 8.300 nan 0.000 0.475 107 S N 0.371 116.199 115.700 0.213 0.000 2.356 107 S HA -0.190 4.270 4.470 -0.017 0.000 0.223 107 S C 2.294 176.897 174.600 0.004 0.000 1.032 107 S CA 1.107 59.357 58.200 0.084 0.000 1.005 107 S CB -0.927 62.334 63.200 0.102 0.000 0.867 107 S HN 0.538 nan 8.310 nan 0.000 0.449 108 A N 1.197 124.041 122.820 0.040 0.000 1.902 108 A HA 0.058 4.368 4.320 -0.017 0.000 0.217 108 A C 1.229 178.808 177.584 -0.010 0.000 1.181 108 A CA 0.798 52.849 52.037 0.022 0.000 0.623 108 A CB -0.669 18.366 19.000 0.058 0.000 0.818 108 A HN 0.407 nan 8.150 nan 0.000 0.443 112 G N 1.132 109.903 108.800 -0.049 0.000 2.404 112 G HA2 0.258 4.208 3.960 -0.017 0.000 0.215 112 G HA3 0.258 4.208 3.960 -0.017 0.000 0.215 112 G C 0.828 175.701 174.900 -0.045 0.000 1.174 112 G CA 0.997 46.069 45.100 -0.046 0.000 0.780 112 G HN 0.561 nan 8.290 nan 0.000 0.537 113 G N 0.015 108.783 108.800 -0.052 0.000 2.741 113 G HA2 -0.136 3.814 3.960 -0.017 0.000 0.222 113 G HA3 -0.136 3.814 3.960 -0.017 0.000 0.222 113 G C -0.876 174.002 174.900 -0.037 0.000 1.364 113 G CA 0.124 45.197 45.100 -0.045 0.000 0.866 113 G HN 0.301 nan 8.290 nan 0.000 0.555 114 P HA -0.026 nan 4.420 nan 0.000 0.220 114 P C 1.940 179.226 177.300 -0.024 0.000 1.148 114 P CA 2.554 65.640 63.100 -0.024 0.000 0.803 114 P CB -0.251 31.437 31.700 -0.020 0.000 0.782 115 A N 0.130 122.935 122.820 -0.025 0.000 1.877 115 A HA -0.103 4.207 4.320 -0.017 0.000 0.216 115 A C 2.447 180.013 177.584 -0.031 0.000 1.186 115 A CA 1.838 53.860 52.037 -0.025 0.000 0.620 115 A CB -1.488 17.498 19.000 -0.023 0.000 0.822 115 A HN 0.087 nan 8.150 nan 0.000 0.443 116 V N 0.098 119.989 119.914 -0.039 0.000 2.488 116 V HA 0.025 4.135 4.120 -0.017 0.000 0.246 116 V C 1.807 177.865 176.094 -0.060 0.000 1.046 116 V CA 0.731 62.999 62.300 -0.053 0.000 1.053 116 V CB -1.338 30.447 31.823 -0.063 0.000 0.679 116 V HN 0.581 nan 8.190 nan 0.000 0.458 117 G N 1.073 109.846 108.800 -0.045 0.000 2.491 117 G HA2 0.270 4.220 3.960 -0.017 0.000 0.238 117 G HA3 0.270 4.220 3.960 -0.017 0.000 0.238 117 G C 0.394 175.280 174.900 -0.024 0.000 1.277 117 G CA 0.474 45.554 45.100 -0.033 0.000 0.851 117 G HN 0.555 nan 8.290 nan 0.000 0.573 118 S N 1.071 116.762 115.700 -0.015 0.000 2.608 118 S HA 0.142 4.602 4.470 -0.017 0.000 0.261 118 S C 1.571 176.174 174.600 0.005 0.000 1.314 118 S CA 0.302 58.500 58.200 -0.004 0.000 0.992 118 S CB 1.040 64.245 63.200 0.008 0.000 0.935 118 S HN 0.504 nan 8.310 nan 0.000 0.564 119 T N 1.603 116.161 114.554 0.006 0.000 2.759 119 T HA -0.106 4.234 4.350 -0.017 0.000 0.269 119 T C 1.864 176.572 174.700 0.013 0.000 1.042 119 T CA 2.151 64.255 62.100 0.007 0.000 1.140 119 T CB -0.879 67.994 68.868 0.007 0.000 0.864 119 T HN 0.790 nan 8.240 nan 0.000 0.455 120 T N 1.761 116.327 114.554 0.020 0.000 2.737 120 T HA -0.122 4.218 4.350 -0.017 0.000 0.265 120 T C 2.517 177.232 174.700 0.026 0.000 1.038 120 T CA 1.848 63.963 62.100 0.025 0.000 1.144 120 T CB -0.691 68.198 68.868 0.034 0.000 0.866 120 T HN 0.706 nan 8.240 nan 0.000 0.434 121 T N 1.546 116.122 114.554 0.037 0.000 2.746 121 T HA -0.141 4.199 4.350 -0.017 0.000 0.267 121 T C 1.893 176.607 174.700 0.024 0.000 1.039 121 T CA 1.254 63.381 62.100 0.045 0.000 1.142 121 T CB -0.517 68.412 68.868 0.101 0.000 0.866 121 T HN 0.183 nan 8.240 nan 0.000 0.444 122 N N 2.573 121.281 118.700 0.014 0.000 2.104 122 N HA 0.019 4.749 4.740 -0.017 0.000 0.190 122 N C 2.269 177.782 175.510 0.005 0.000 1.024 122 N CA 1.604 54.656 53.050 0.004 0.000 0.853 122 N CB -0.965 37.520 38.487 -0.002 0.000 1.008 122 N HN 0.663 nan 8.380 nan 0.000 0.424 123 A N 1.257 124.082 122.820 0.008 0.000 1.877 123 A HA -0.055 4.255 4.320 -0.017 0.000 0.216 123 A C 2.409 180.001 177.584 0.012 0.000 1.186 123 A CA 0.942 52.985 52.037 0.009 0.000 0.620 123 A CB -0.790 18.217 19.000 0.011 0.000 0.822 123 A HN 0.208 nan 8.150 nan 0.000 0.443 124 L N -0.612 120.618 121.223 0.011 0.000 2.012 124 L HA -0.185 4.145 4.340 -0.017 0.000 0.210 124 L C 2.576 179.454 176.870 0.013 0.000 1.073 124 L CA 1.291 56.136 54.840 0.008 0.000 0.748 124 L CB -0.618 41.439 42.059 -0.003 0.000 0.891 124 L HN 0.254 nan 8.230 nan 0.000 0.431 125 V N -0.283 119.639 119.914 0.012 0.000 2.295 125 V HA -0.313 3.797 4.120 -0.017 0.000 0.246 125 V C 2.137 178.247 176.094 0.028 0.000 1.049 125 V CA 1.978 64.289 62.300 0.019 0.000 1.024 125 V CB -0.544 31.281 31.823 0.002 0.000 0.648 125 V HN 0.447 nan 8.190 nan 0.000 0.447 126 D N 0.325 120.735 120.400 0.017 0.000 2.149 126 D HA -0.139 4.491 4.640 -0.017 0.000 0.198 126 D C 2.431 178.750 176.300 0.032 0.000 0.990 126 D CA 1.791 55.800 54.000 0.016 0.000 0.839 126 D CB -0.251 40.551 40.800 0.003 0.000 0.948 126 D HN 0.613 nan 8.370 nan 0.000 0.460 127 S N -0.052 115.669 115.700 0.034 0.000 2.402 127 S HA -0.109 4.351 4.470 -0.017 0.000 0.229 127 S C 2.213 176.859 174.600 0.076 0.000 1.021 127 S CA 0.907 59.134 58.200 0.046 0.000 0.974 127 S CB -0.550 62.669 63.200 0.032 0.000 0.800 127 S HN 0.092 nan 8.310 nan 0.000 0.484 128 V N 2.381 122.343 119.914 0.079 0.000 2.307 128 V HA -0.123 3.987 4.120 -0.017 0.000 0.245 128 V C 2.941 179.168 176.094 0.222 0.000 1.045 128 V CA 2.054 64.439 62.300 0.143 0.000 1.024 128 V CB -0.868 31.012 31.823 0.095 0.000 0.651 128 V HN 0.453 nan 8.190 nan 0.000 0.449 129 R N -0.039 120.541 120.500 0.132 0.000 2.091 129 R HA -0.249 4.081 4.340 -0.017 0.000 0.238 129 R C 2.432 178.797 176.300 0.109 0.000 1.136 129 R CA 1.923 58.081 56.100 0.096 0.000 0.959 129 R CB -0.406 29.921 30.300 0.044 0.000 0.856 129 R HN 0.482 nan 8.270 nan 0.000 0.437 130 Q N 0.756 120.616 119.800 0.100 0.000 2.124 130 Q HA -0.087 4.243 4.340 -0.017 0.000 0.202 130 Q C 1.934 178.050 176.000 0.193 0.000 0.977 130 Q CA 1.886 57.768 55.803 0.131 0.000 0.850 130 Q CB -0.208 28.579 28.738 0.082 0.000 0.901 130 Q HN 0.342 nan 8.270 nan 0.000 0.429 131 A N 0.431 123.364 122.820 0.189 0.000 1.908 131 A HA -0.102 4.208 4.320 -0.017 0.000 0.218 131 A C 2.318 180.032 177.584 0.218 0.000 1.181 131 A CA 1.968 54.142 52.037 0.229 0.000 0.627 131 A CB -1.274 17.894 19.000 0.280 0.000 0.818 131 A HN 0.552 nan 8.150 nan 0.000 0.445 132 A N -1.380 121.501 122.820 0.102 0.000 1.883 132 A HA -0.143 4.167 4.320 -0.017 0.000 0.217 132 A C 2.151 179.705 177.584 -0.052 0.000 1.186 132 A CA 1.772 53.616 52.037 -0.321 0.000 0.624 132 A CB -0.937 17.745 19.000 -0.530 0.000 0.822 132 A HN 0.745 nan 8.150 nan 0.000 0.444 133 Y N 0.726 121.003 120.300 -0.037 0.000 2.081 133 Y HA -0.231 4.317 4.550 -0.002 0.000 0.280 133 Y C 2.415 178.324 175.900 0.014 0.000 1.163 133 Y CA 2.074 60.180 58.100 0.010 0.000 1.135 133 Y CB -0.554 37.923 38.460 0.028 0.000 0.970 133 Y HN 0.062 nan 8.280 nan 0.000 0.498 134 V N 0.590 120.528 119.914 0.040 0.000 2.332 134 V HA -0.339 3.771 4.120 -0.017 0.000 0.248 134 V C 2.411 178.467 176.094 -0.062 0.000 1.055 134 V CA 2.201 64.478 62.300 -0.038 0.000 1.038 134 V CB -0.674 31.188 31.823 0.066 0.000 0.651 134 V HN 0.441 nan 8.190 nan 0.000 0.450 135 Q N -0.592 119.203 119.800 -0.008 0.000 2.079 135 Q HA -0.079 4.251 4.340 -0.017 0.000 0.200 135 Q C 2.218 178.235 176.000 0.029 0.000 0.974 135 Q CA 1.697 57.521 55.803 0.036 0.000 0.840 135 Q CB -0.389 28.395 28.738 0.077 0.000 0.898 135 Q HN 0.607 nan 8.270 nan 0.000 0.430 136 I N 0.506 121.020 120.570 -0.092 0.000 2.179 136 I HA -0.279 3.881 4.170 -0.017 0.000 0.242 136 I C 2.253 178.300 176.117 -0.118 0.000 1.088 136 I CA 0.904 62.119 61.300 -0.141 0.000 1.357 136 I CB -0.311 37.602 38.000 -0.145 0.000 1.051 136 I HN 0.124 nan 8.210 nan 0.000 0.409 137 L N -0.296 120.801 121.223 -0.209 0.000 2.083 137 L HA -0.227 4.103 4.340 -0.017 0.000 0.209 137 L C 2.738 179.535 176.870 -0.122 0.000 1.083 137 L CA 1.341 56.059 54.840 -0.202 0.000 0.752 137 L CB -0.651 41.212 42.059 -0.326 0.000 0.899 137 L HN 0.278 nan 8.230 nan 0.000 0.433 138 S N -0.990 114.645 115.700 -0.108 0.000 2.359 138 S HA -0.224 4.236 4.470 -0.017 0.000 0.224 138 S C 2.023 176.525 174.600 -0.163 0.000 1.035 138 S CA 1.155 59.277 58.200 -0.129 0.000 1.018 138 S CB -0.290 62.824 63.200 -0.143 0.000 0.876 138 S HN 0.463 nan 8.310 nan 0.000 0.448 139 H N 0.510 119.506 119.070 -0.123 0.000 2.389 139 H HA 0.071 4.617 4.556 -0.017 0.000 0.299 139 H C 1.998 177.253 175.328 -0.123 0.000 1.081 139 H CA 1.428 57.398 56.048 -0.129 0.000 1.345 139 H CB -0.205 29.454 29.762 -0.171 0.000 1.393 139 H HN 0.385 nan 8.280 nan 0.000 0.520 140 L N 0.395 121.612 121.223 -0.011 0.000 2.465 140 L HA -0.095 4.235 4.340 -0.017 0.000 0.224 140 L C 0.545 177.388 176.870 -0.045 0.000 1.145 140 L CA 0.470 55.289 54.840 -0.034 0.000 0.834 140 L CB -0.084 41.957 42.059 -0.029 0.000 0.944 140 L HN 0.191 nan 8.230 nan 0.000 0.451 141 D N 0.153 120.516 120.400 -0.062 0.000 2.746 141 D HA -0.156 4.474 4.640 -0.017 0.000 0.236 141 D C -0.809 175.460 176.300 -0.053 0.000 1.129 141 D CA 0.292 54.254 54.000 -0.064 0.000 0.691 141 D CB -0.934 39.833 40.800 -0.055 0.000 1.077 141 D HN -0.025 nan 8.370 nan 0.000 0.432 142 V N 0.916 120.794 119.914 -0.060 0.000 2.409 142 V HA 0.518 4.628 4.120 -0.017 0.000 0.291 142 V C 1.588 177.649 176.094 -0.056 0.000 1.020 142 V CA 0.171 62.441 62.300 -0.051 0.000 0.848 142 V CB 1.679 33.473 31.823 -0.048 0.000 0.990 142 V HN 0.338 nan 8.190 nan 0.000 0.430 143 T N -0.121 114.411 114.554 -0.036 0.000 3.023 143 T HA 0.206 4.546 4.350 -0.017 0.000 0.249 143 T C 0.425 175.120 174.700 -0.008 0.000 1.050 143 T CA 0.048 62.132 62.100 -0.028 0.000 1.088 143 T CB 0.300 69.155 68.868 -0.021 0.000 0.946 143 T HN 0.526 nan 8.240 nan 0.000 0.480 144 E N 3.360 123.558 120.200 -0.003 0.000 2.751 144 E HA 0.300 4.640 4.350 -0.017 0.000 0.219 144 E C -2.703 173.908 176.600 0.019 0.000 1.060 144 E CA -1.891 54.517 56.400 0.014 0.000 0.893 144 E CB 1.016 30.723 29.700 0.011 0.000 1.300 144 E HN 0.473 nan 8.360 nan 0.000 0.433 145 P HA 0.191 nan 4.420 nan 0.000 0.267 145 P C -2.390 174.940 177.300 0.050 0.000 1.205 145 P CA -1.055 62.068 63.100 0.038 0.000 0.765 145 P CB 0.132 31.872 31.700 0.066 0.000 0.828 146 P HA 0.067 nan 4.420 nan 0.000 0.273 146 P C 1.013 178.340 177.300 0.045 0.000 1.250 146 P CA -0.224 62.897 63.100 0.034 0.000 0.793 146 P CB 0.309 32.025 31.700 0.025 0.000 1.011 147 A N 1.563 124.405 122.820 0.036 0.000 1.892 147 A HA -0.267 4.043 4.320 -0.017 0.000 0.218 147 A C 2.125 179.731 177.584 0.036 0.000 1.188 147 A CA 1.750 53.807 52.037 0.034 0.000 0.631 147 A CB -0.953 18.059 19.000 0.020 0.000 0.822 147 A HN 0.500 nan 8.150 nan 0.000 0.447 148 R N -1.434 119.086 120.500 0.033 0.000 2.075 148 R HA -0.078 4.252 4.340 -0.017 0.000 0.232 148 R C 2.138 178.458 176.300 0.033 0.000 1.126 148 R CA 1.363 57.483 56.100 0.034 0.000 0.963 148 R CB -0.462 29.864 30.300 0.043 0.000 0.858 148 R HN 0.503 nan 8.270 nan 0.000 0.435 149 L N 1.360 122.605 121.223 0.036 0.000 2.027 149 L HA -0.141 4.189 4.340 -0.017 0.000 0.206 149 L C 2.182 179.101 176.870 0.082 0.000 1.074 149 L CA 1.854 56.715 54.840 0.034 0.000 0.745 149 L CB -0.517 41.560 42.059 0.029 0.000 0.898 149 L HN 0.152 nan 8.230 nan 0.000 0.433 150 E N -0.566 119.707 120.200 0.122 0.000 2.085 150 E HA -0.285 4.055 4.350 -0.017 0.000 0.194 150 E C 2.299 178.980 176.600 0.135 0.000 0.994 150 E CA 1.785 58.312 56.400 0.212 0.000 0.801 150 E CB -0.307 29.493 29.700 0.167 0.000 0.743 150 E HN 0.582 nan 8.360 nan 0.000 0.453 151 L N 0.124 121.387 121.223 0.067 0.000 2.056 151 L HA -0.141 4.189 4.340 -0.017 0.000 0.207 151 L C 2.350 179.245 176.870 0.043 0.000 1.078 151 L CA 0.895 55.758 54.840 0.039 0.000 0.749 151 L CB -0.103 41.968 42.059 0.020 0.000 0.901 151 L HN 0.064 nan 8.230 nan 0.000 0.433 152 V N -0.728 119.199 119.914 0.022 0.000 2.287 152 V HA -0.291 3.819 4.120 -0.017 0.000 0.248 152 V C 2.421 178.506 176.094 -0.015 0.000 1.053 152 V CA 1.833 64.114 62.300 -0.031 0.000 1.027 152 V CB -0.365 31.391 31.823 -0.113 0.000 0.646 152 V HN 0.328 nan 8.190 nan 0.000 0.447 153 V N -0.142 119.800 119.914 0.047 0.000 2.270 153 V HA -0.227 3.883 4.120 -0.017 0.000 0.245 153 V C 2.568 178.835 176.094 0.288 0.000 1.043 153 V CA 2.034 64.439 62.300 0.175 0.000 1.014 153 V CB -0.786 31.190 31.823 0.256 0.000 0.645 153 V HN 0.459 nan 8.190 nan 0.000 0.447 154 R N 0.831 121.462 120.500 0.219 0.000 2.092 154 R HA -0.122 4.208 4.340 -0.017 0.000 0.231 154 R C 2.562 178.925 176.300 0.104 0.000 1.119 154 R CA 1.673 57.850 56.100 0.129 0.000 0.970 154 R CB -0.563 29.730 30.300 -0.011 0.000 0.864 154 R HN 0.706 nan 8.270 nan 0.000 0.440 155 S N -0.276 115.481 115.700 0.095 0.000 2.406 155 S HA -0.165 4.295 4.470 -0.017 0.000 0.228 155 S C 1.692 176.350 174.600 0.097 0.000 1.020 155 S CA 0.427 58.667 58.200 0.067 0.000 0.965 155 S CB -0.437 62.792 63.200 0.048 0.000 0.798 155 S HN 0.554 nan 8.310 nan 0.000 0.488 156 W N 2.245 123.533 121.300 -0.019 0.000 2.381 156 W HA 0.122 4.772 4.660 -0.017 0.000 0.301 156 W C 1.714 178.262 176.519 0.048 0.000 1.205 156 W CA 1.010 58.360 57.345 0.009 0.000 1.285 156 W CB -0.331 29.115 29.460 -0.022 0.000 1.133 156 W HN 0.229 nan 8.180 nan 0.000 0.521 157 I N 0.255 120.948 120.570 0.204 0.000 2.208 157 I HA -0.400 3.760 4.170 -0.017 0.000 0.245 157 I C 2.497 178.511 176.117 -0.172 0.000 1.097 157 I CA 1.822 63.097 61.300 -0.042 0.000 1.363 157 I CB -0.879 37.184 38.000 0.104 0.000 1.051 157 I HN -0.130 nan 8.210 nan 0.000 0.413 158 S N 0.698 116.349 115.700 -0.082 0.000 2.368 158 S HA -0.176 4.284 4.470 -0.017 0.000 0.225 158 S C 1.916 176.448 174.600 -0.114 0.000 1.030 158 S CA 1.212 59.369 58.200 -0.071 0.000 0.999 158 S CB -0.425 62.757 63.200 -0.030 0.000 0.844 158 S HN 0.311 nan 8.310 nan 0.000 0.459 159 L N 1.870 122.982 121.223 -0.186 0.000 2.046 159 L HA -0.049 4.281 4.340 -0.017 0.000 0.208 159 L C 2.363 179.069 176.870 -0.272 0.000 1.077 159 L CA 1.892 56.608 54.840 -0.207 0.000 0.747 159 L CB -0.899 41.012 42.059 -0.247 0.000 0.896 159 L HN 0.258 nan 8.230 nan 0.000 0.432 160 A N -1.026 121.460 122.820 -0.557 0.000 1.930 160 A HA -0.200 4.110 4.320 -0.017 0.000 0.217 160 A C 2.145 179.709 177.584 -0.032 0.000 1.175 160 A CA 1.652 53.417 52.037 -0.452 0.000 0.627 160 A CB -0.580 17.825 19.000 -0.992 0.000 0.815 160 A HN 0.602 nan 8.150 nan 0.000 0.443 161 E N -0.600 119.591 120.200 -0.015 0.000 2.031 161 E HA -0.166 4.174 4.350 -0.017 0.000 0.193 161 E C 2.315 179.018 176.600 0.172 0.000 0.994 161 E CA 1.345 57.856 56.400 0.184 0.000 0.800 161 E CB -0.231 29.522 29.700 0.089 0.000 0.752 161 E HN 0.575 nan 8.360 nan 0.000 0.447 162 S N -0.153 115.592 115.700 0.076 0.000 2.368 162 S HA -0.162 4.298 4.470 -0.017 0.000 0.225 162 S C 2.101 176.780 174.600 0.131 0.000 1.030 162 S CA 1.765 60.016 58.200 0.084 0.000 0.999 162 S CB -0.326 62.899 63.200 0.041 0.000 0.844 162 S HN 0.220 nan 8.310 nan 0.000 0.459 163 T N 1.989 116.620 114.554 0.128 0.000 2.684 163 T HA -0.033 4.307 4.350 -0.017 0.000 0.267 163 T C 2.047 176.914 174.700 0.279 0.000 1.036 163 T CA 1.429 63.648 62.100 0.198 0.000 1.148 163 T CB -0.707 68.279 68.868 0.197 0.000 0.863 163 T HN 0.529 nan 8.240 nan 0.000 0.436 164 A N 0.979 123.914 122.820 0.192 0.000 1.902 164 A HA 0.039 4.349 4.320 -0.017 0.000 0.217 164 A C 2.304 180.064 177.584 0.294 0.000 1.181 164 A CA 1.147 53.214 52.037 0.051 0.000 0.623 164 A CB -0.790 17.990 19.000 -0.368 0.000 0.818 164 A HN 0.473 nan 8.150 nan 0.000 0.443 165 L N -0.810 120.602 121.223 0.314 0.000 2.056 165 L HA -0.145 4.185 4.340 -0.017 0.000 0.207 165 L C 2.490 179.478 176.870 0.198 0.000 1.078 165 L CA 0.946 55.953 54.840 0.278 0.000 0.749 165 L CB -0.457 41.718 42.059 0.194 0.000 0.901 165 L HN 0.357 nan 8.230 nan 0.000 0.433 166 L N -1.772 119.571 121.223 0.201 0.000 2.141 166 L HA -0.211 4.119 4.340 -0.017 0.000 0.209 166 L C 2.396 179.391 176.870 0.209 0.000 1.094 166 L CA 1.058 55.999 54.840 0.168 0.000 0.763 166 L CB -0.552 41.601 42.059 0.156 0.000 0.908 166 L HN 0.411 nan 8.230 nan 0.000 0.437 167 W N 1.015 122.385 121.300 0.116 0.000 2.355 167 W HA -0.209 4.439 4.660 -0.020 0.000 0.309 167 W C 2.110 178.684 176.519 0.092 0.000 1.206 167 W CA 1.373 58.798 57.345 0.133 0.000 1.284 167 W CB -0.324 29.287 29.460 0.251 0.000 1.145 167 W HN -0.040 nan 8.180 nan 0.000 0.502 168 L N 0.355 121.503 121.223 -0.125 0.000 2.191 168 L HA -0.163 4.167 4.340 -0.017 0.000 0.212 168 L C 0.910 177.624 176.870 -0.259 0.000 1.103 168 L CA 1.321 55.935 54.840 -0.378 0.000 0.769 168 L CB -0.908 41.088 42.059 -0.104 0.000 0.908 168 L HN -0.142 nan 8.230 nan 0.000 0.438 169 D N 0.252 120.582 120.400 -0.116 0.000 2.551 169 D HA 0.245 4.875 4.640 -0.017 0.000 0.223 169 D C 1.020 177.263 176.300 -0.094 0.000 1.144 169 D CA 0.840 54.794 54.000 -0.075 0.000 1.025 169 D CB -0.031 40.761 40.800 -0.013 0.000 1.085 169 D HN 0.330 nan 8.370 nan 0.000 0.506 170 G N 3.221 111.932 108.800 -0.149 0.000 2.238 170 G HA2 -0.292 3.658 3.960 -0.017 0.000 0.217 170 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.217 170 G C 0.670 175.473 174.900 -0.161 0.000 0.996 170 G CA -0.141 44.887 45.100 -0.120 0.000 0.632 170 G HN 0.508 nan 8.290 nan 0.000 0.503 171 R N -0.467 119.855 120.500 -0.296 0.000 3.322 171 R HA -0.214 4.116 4.340 -0.017 0.000 0.253 171 R C 1.432 177.714 176.300 -0.030 0.000 0.987 171 R CA 1.127 57.029 56.100 -0.330 0.000 0.666 171 R CB -1.176 28.881 30.300 -0.405 0.000 1.072 171 R HN 0.599 nan 8.270 nan 0.000 0.447 172 R N 0.143 120.656 120.500 0.022 0.000 2.299 172 R HA 0.168 4.498 4.340 -0.017 0.000 0.197 172 R C 0.632 176.997 176.300 0.107 0.000 0.971 172 R CA 0.731 56.865 56.100 0.056 0.000 1.030 172 R CB 0.326 30.651 30.300 0.042 0.000 0.932 172 R HN 0.266 nan 8.270 nan 0.000 0.477 173 I N 1.304 121.989 120.570 0.191 0.000 2.465 173 I HA 0.305 4.465 4.170 -0.017 0.000 0.291 173 I C -2.425 173.848 176.117 0.260 0.000 1.014 173 I CA -2.902 58.513 61.300 0.193 0.000 1.093 173 I CB 2.169 40.282 38.000 0.188 0.000 1.267 173 I HN -0.297 nan 8.210 nan 0.000 0.431 174 P HA 0.119 nan 4.420 nan 0.000 0.271 174 P C 0.190 177.454 177.300 -0.060 0.000 1.216 174 P CA -0.481 62.685 63.100 0.110 0.000 0.776 174 P CB 0.585 32.307 31.700 0.037 0.000 0.881 175 R N 2.952 123.342 120.500 -0.184 0.000 2.127 175 R HA -0.163 4.167 4.340 -0.017 0.000 0.238 175 R C 1.756 177.670 176.300 -0.643 0.000 1.134 175 R CA 2.006 57.646 56.100 -0.766 0.000 0.975 175 R CB -1.624 28.154 30.300 -0.870 0.000 0.865 175 R HN 0.377 nan 8.270 nan 0.000 0.447 176 A N 1.279 123.899 122.820 -0.333 0.000 1.902 176 A HA -0.238 4.072 4.320 -0.017 0.000 0.217 176 A C 2.220 179.667 177.584 -0.228 0.000 1.181 176 A CA 1.649 53.532 52.037 -0.255 0.000 0.623 176 A CB -0.635 18.284 19.000 -0.135 0.000 0.818 176 A HN 0.646 nan 8.150 nan 0.000 0.443 177 E N -0.137 119.960 120.200 -0.172 0.000 2.077 177 E HA -0.172 4.168 4.350 -0.017 0.000 0.193 177 E C 1.898 178.414 176.600 -0.140 0.000 0.989 177 E CA 1.215 57.552 56.400 -0.105 0.000 0.800 177 E CB -0.211 29.464 29.700 -0.043 0.000 0.746 177 E HN 0.640 nan 8.360 nan 0.000 0.452 178 L N 0.424 121.487 121.223 -0.267 0.000 2.109 178 L HA -0.129 4.201 4.340 -0.017 0.000 0.207 178 L C 2.409 179.101 176.870 -0.296 0.000 1.086 178 L CA 1.104 55.787 54.840 -0.263 0.000 0.760 178 L CB -0.349 41.507 42.059 -0.337 0.000 0.910 178 L HN 0.179 nan 8.230 nan 0.000 0.437 179 E N -0.297 119.588 120.200 -0.525 0.000 2.031 179 E HA -0.193 4.147 4.350 -0.017 0.000 0.193 179 E C 2.113 178.640 176.600 -0.121 0.000 0.994 179 E CA 1.866 58.073 56.400 -0.321 0.000 0.800 179 E CB -0.136 29.346 29.700 -0.363 0.000 0.752 179 E HN 0.363 nan 8.360 nan 0.000 0.447 180 T N 0.800 115.265 114.554 -0.148 0.000 2.746 180 T HA -0.227 4.113 4.350 -0.017 0.000 0.267 180 T C 1.905 176.535 174.700 -0.117 0.000 1.039 180 T CA 1.499 63.501 62.100 -0.164 0.000 1.142 180 T CB -0.196 68.597 68.868 -0.125 0.000 0.866 180 T HN 0.196 nan 8.240 nan 0.000 0.444 181 Q N 0.293 120.101 119.800 0.014 0.000 2.096 181 Q HA -0.089 4.241 4.340 -0.017 0.000 0.204 181 Q C 2.216 178.336 176.000 0.201 0.000 0.982 181 Q CA 1.393 57.278 55.803 0.137 0.000 0.850 181 Q CB -0.325 28.477 28.738 0.108 0.000 0.901 181 Q HN 0.481 nan 8.270 nan 0.000 0.422 182 L N -0.448 120.900 121.223 0.207 0.000 2.093 182 L HA -0.171 4.160 4.340 -0.017 0.000 0.208 182 L C 2.323 179.505 176.870 0.519 0.000 1.085 182 L CA 0.610 55.692 54.840 0.403 0.000 0.755 182 L CB -0.249 42.060 42.059 0.417 0.000 0.904 182 L HN 0.165 nan 8.230 nan 0.000 0.435 183 V N -0.996 119.054 119.914 0.227 0.000 2.295 183 V HA -0.301 3.809 4.120 -0.017 0.000 0.246 183 V C 2.513 178.696 176.094 0.149 0.000 1.049 183 V CA 1.650 63.994 62.300 0.073 0.000 1.024 183 V CB -0.784 30.966 31.823 -0.123 0.000 0.648 183 V HN 0.441 nan 8.190 nan 0.000 0.447 184 H N 0.164 119.350 119.070 0.192 0.000 2.353 184 H HA -0.131 4.415 4.556 -0.017 0.000 0.300 184 H C 2.252 177.723 175.328 0.238 0.000 1.090 184 H CA 1.680 57.850 56.048 0.204 0.000 1.327 184 H CB -0.474 29.377 29.762 0.149 0.000 1.383 184 H HN 0.443 nan 8.280 nan 0.000 0.508 185 D N 0.140 120.785 120.400 0.408 0.000 2.123 185 D HA -0.159 4.471 4.640 -0.017 0.000 0.196 185 D C 2.152 178.683 176.300 0.384 0.000 0.992 185 D CA 0.642 54.870 54.000 0.380 0.000 0.833 185 D CB -0.707 40.346 40.800 0.421 0.000 0.954 185 D HN 0.263 nan 8.370 nan 0.000 0.455 186 F N 1.475 121.552 119.950 0.211 0.000 2.075 186 F HA -0.190 4.327 4.527 -0.018 0.000 0.297 186 F C 2.317 178.082 175.800 -0.058 0.000 1.113 186 F CA 1.708 59.618 58.000 -0.150 0.000 1.218 186 F CB -0.136 38.463 39.000 -0.668 0.000 0.984 186 F HN -0.055 nan 8.300 nan 0.000 0.472 187 A N 0.329 123.319 122.820 0.283 0.000 1.883 187 A HA -0.185 4.125 4.320 -0.017 0.000 0.217 187 A C 2.344 180.009 177.584 0.136 0.000 1.186 187 A CA 2.073 54.218 52.037 0.179 0.000 0.624 187 A CB -1.603 17.536 19.000 0.231 0.000 0.822 187 A HN 0.520 nan 8.150 nan 0.000 0.444 188 A N -0.410 122.523 122.820 0.188 0.000 1.898 188 A HA 0.191 4.501 4.320 -0.017 0.000 0.216 188 A C 1.395 179.023 177.584 0.074 0.000 1.181 188 A CA 0.717 52.842 52.037 0.146 0.000 0.620 188 A CB -0.599 18.493 19.000 0.154 0.000 0.819 188 A HN 0.477 nan 8.150 nan 0.000 0.442 192 V N 0.732 120.641 119.914 -0.007 0.000 2.295 192 V HA -0.208 3.902 4.120 -0.017 0.000 0.246 192 V C 2.686 178.760 176.094 -0.033 0.000 1.049 192 V CA 2.827 65.121 62.300 -0.010 0.000 1.024 192 V CB -0.427 31.433 31.823 0.062 0.000 0.648 192 V HN 0.667 nan 8.190 nan 0.000 0.447 193 S N -0.162 115.562 115.700 0.041 0.000 2.382 193 S HA -0.167 4.293 4.470 -0.017 0.000 0.228 193 S C 2.141 176.748 174.600 0.011 0.000 1.027 193 S CA 1.418 59.693 58.200 0.125 0.000 0.991 193 S CB -0.397 62.854 63.200 0.085 0.000 0.823 193 S HN 0.620 nan 8.310 nan 0.000 0.469 194 A N 1.191 123.977 122.820 -0.056 0.000 2.093 194 A HA 0.025 4.335 4.320 -0.017 0.000 0.222 194 A C 2.340 179.829 177.584 -0.159 0.000 1.162 194 A CA 1.863 53.853 52.037 -0.077 0.000 0.655 194 A CB -1.207 17.754 19.000 -0.065 0.000 0.805 194 A HN 0.794 nan 8.150 nan 0.000 0.461 195 A N -1.744 120.865 122.820 -0.352 0.000 2.019 195 A HA -0.008 4.302 4.320 -0.017 0.000 0.219 195 A C 1.711 179.007 177.584 -0.480 0.000 1.164 195 A CA 1.470 53.193 52.037 -0.524 0.000 0.644 195 A CB -0.546 17.970 19.000 -0.807 0.000 0.805 195 A HN 0.642 nan 8.150 nan 0.000 0.449 196 Y N -1.464 118.836 120.300 0.000 0.000 2.467 196 Y HA 0.392 4.932 4.550 -0.016 0.000 0.250 196 Y C 0.013 175.912 175.900 -0.001 0.000 1.155 196 Y CA -0.664 57.436 58.100 0.000 0.000 1.249 196 Y CB 0.389 38.849 38.460 -0.000 0.000 1.146 196 Y HN 0.320 nan 8.280 nan 0.000 0.524 197 D N -0.702 119.749 120.400 0.085 0.000 2.891 197 D HA 0.177 4.807 4.640 -0.017 0.000 0.224 197 D C 0.446 176.758 176.300 0.020 0.000 1.321 197 D CA -0.075 53.962 54.000 0.061 0.000 0.929 197 D CB 1.233 42.079 40.800 0.076 0.000 1.551 197 D HN -0.134 nan 8.370 nan 0.000 0.574 198 E N 1.897 122.106 120.200 0.015 0.000 2.106 198 E HA -0.090 4.250 4.350 -0.017 0.000 0.192 198 E C 0.578 177.179 176.600 0.001 0.000 0.984 198 E CA 0.687 57.089 56.400 0.002 0.000 0.806 198 E CB 0.122 29.824 29.700 0.003 0.000 0.750 198 E HN 0.636 nan 8.360 nan 0.000 0.458 202 A N 0.665 123.474 122.820 -0.020 0.000 1.930 202 A HA 0.286 4.596 4.320 -0.017 0.000 0.217 202 A C 2.328 179.896 177.584 -0.025 0.000 1.175 202 A CA 2.005 54.030 52.037 -0.020 0.000 0.627 202 A CB -0.351 18.640 19.000 -0.015 0.000 0.815 202 A HN 0.939 nan 8.150 nan 0.000 0.443 203 L N 0.051 121.260 121.223 -0.024 0.000 2.027 203 L HA -0.089 4.241 4.340 -0.017 0.000 0.206 203 L C 2.329 179.177 176.870 -0.037 0.000 1.074 203 L CA 2.017 56.841 54.840 -0.026 0.000 0.745 203 L CB -0.612 41.435 42.059 -0.019 0.000 0.898 203 L HN 0.139 nan 8.230 nan 0.000 0.433 204 V N 0.072 119.961 119.914 -0.043 0.000 2.343 204 V HA -0.257 3.853 4.120 -0.017 0.000 0.247 204 V C 2.738 178.782 176.094 -0.084 0.000 1.051 204 V CA 1.982 64.243 62.300 -0.064 0.000 1.036 204 V CB -0.804 30.982 31.823 -0.062 0.000 0.654 204 V HN 0.449 nan 8.190 nan 0.000 0.451 205 R N -0.205 120.259 120.500 -0.061 0.000 2.091 205 R HA -0.198 4.132 4.340 -0.017 0.000 0.238 205 R C 2.551 178.815 176.300 -0.061 0.000 1.136 205 R CA 1.904 57.969 56.100 -0.057 0.000 0.959 205 R CB -0.415 29.864 30.300 -0.035 0.000 0.856 205 R HN 0.449 nan 8.270 nan 0.000 0.437 206 R N 0.714 121.183 120.500 -0.052 0.000 2.073 206 R HA -0.113 4.217 4.340 -0.017 0.000 0.234 206 R C 2.147 178.410 176.300 -0.063 0.000 1.134 206 R CA 1.415 57.486 56.100 -0.048 0.000 0.952 206 R CB -0.219 30.058 30.300 -0.038 0.000 0.850 206 R HN 0.031 nan 8.270 nan 0.000 0.433 207 V N 1.555 121.424 119.914 -0.075 0.000 2.287 207 V HA -0.272 3.838 4.120 -0.017 0.000 0.248 207 V C 2.336 178.350 176.094 -0.134 0.000 1.053 207 V CA 1.882 64.126 62.300 -0.094 0.000 1.027 207 V CB -0.404 31.367 31.823 -0.087 0.000 0.646 207 V HN 0.363 nan 8.190 nan 0.000 0.447 208 L N 0.071 121.185 121.223 -0.182 0.000 2.275 208 L HA -0.079 4.251 4.340 -0.017 0.000 0.215 208 L C 2.558 179.357 176.870 -0.117 0.000 1.119 208 L CA 1.139 55.835 54.840 -0.241 0.000 0.790 208 L CB -0.720 41.112 42.059 -0.378 0.000 0.919 208 L HN 0.352 nan 8.230 nan 0.000 0.443 209 A N -0.601 122.173 122.820 -0.077 0.000 2.067 209 A HA -0.162 4.148 4.320 -0.017 0.000 0.219 209 A C 1.688 179.252 177.584 -0.034 0.000 1.158 209 A CA 1.383 53.396 52.037 -0.040 0.000 0.661 209 A CB -0.266 18.715 19.000 -0.032 0.000 0.801 209 A HN 0.288 nan 8.150 nan 0.000 0.452 210 D N 0.250 120.621 120.400 -0.048 0.000 2.349 210 D HA 0.038 4.668 4.640 -0.017 0.000 0.215 210 D C 0.118 176.398 176.300 -0.032 0.000 1.016 210 D CA 0.309 54.286 54.000 -0.039 0.000 0.870 210 D CB 0.106 40.878 40.800 -0.047 0.000 0.917 210 D HN 0.356 nan 8.370 nan 0.000 0.524 211 E N 1.797 121.978 120.200 -0.032 0.000 2.331 211 E HA 0.205 4.545 4.350 -0.017 0.000 0.272 211 E C -2.017 174.595 176.600 0.020 0.000 1.036 211 E CA -1.835 54.563 56.400 -0.003 0.000 0.864 211 E CB 0.751 30.459 29.700 0.014 0.000 1.035 211 E HN 0.113 nan 8.360 nan 0.000 0.408 212 P HA 0.023 nan 4.420 nan 0.000 0.275 212 P C 0.461 177.789 177.300 0.047 0.000 1.228 212 P CA -0.022 63.095 63.100 0.028 0.000 0.786 212 P CB 0.731 32.444 31.700 0.022 0.000 0.927 213 E N 1.524 121.748 120.200 0.039 0.000 2.204 213 E HA -0.229 4.111 4.350 -0.017 0.000 0.195 213 E C 0.504 177.130 176.600 0.044 0.000 0.990 213 E CA 1.335 57.763 56.400 0.046 0.000 0.821 213 E CB -0.533 29.186 29.700 0.032 0.000 0.750 213 E HN 0.433 nan 8.360 nan 0.000 0.477 214 D N 1.067 121.487 120.400 0.034 0.000 2.325 214 D HA 0.102 4.732 4.640 -0.017 0.000 0.234 214 D C 0.689 177.013 176.300 0.040 0.000 1.122 214 D CA 0.129 54.147 54.000 0.030 0.000 0.850 214 D CB -0.073 40.738 40.800 0.019 0.000 0.921 214 D HN 0.218 nan 8.370 nan 0.000 0.513 215 G N 0.705 109.542 108.800 0.061 0.000 2.588 215 G HA2 0.316 4.266 3.960 -0.017 0.000 0.281 215 G HA3 0.316 4.266 3.960 -0.017 0.000 0.281 215 G C -1.530 173.432 174.900 0.103 0.000 1.236 215 G CA -1.236 43.910 45.100 0.077 0.000 0.969 215 G HN -0.086 nan 8.290 nan 0.000 0.504 216 P HA -0.131 nan 4.420 nan 0.000 0.218 216 P C 1.549 179.018 177.300 0.282 0.000 1.148 216 P CA 0.693 63.912 63.100 0.198 0.000 0.822 216 P CB 0.049 31.860 31.700 0.186 0.000 0.784 217 F N 0.724 120.759 119.950 0.143 0.000 2.146 217 F HA -0.033 4.484 4.527 -0.017 0.000 0.298 217 F C 2.264 178.079 175.800 0.025 0.000 1.096 217 F CA 1.905 59.965 58.000 0.100 0.000 1.275 217 F CB -1.073 37.972 39.000 0.073 0.000 1.008 217 F HN -0.131 nan 8.300 nan 0.000 0.480 218 G N -0.355 108.485 108.800 0.066 0.000 2.476 218 G HA2 -0.398 3.552 3.960 -0.017 0.000 0.218 218 G HA3 -0.398 3.552 3.960 -0.017 0.000 0.218 218 G C 1.308 176.137 174.900 -0.117 0.000 1.164 218 G CA 1.259 46.338 45.100 -0.035 0.000 0.768 218 G HN 0.442 nan 8.290 nan 0.000 0.560 219 D N -0.256 120.106 120.400 -0.064 0.000 2.144 219 D HA -0.088 4.542 4.640 -0.017 0.000 0.200 219 D C 2.357 178.565 176.300 -0.155 0.000 0.978 219 D CA 0.733 54.689 54.000 -0.072 0.000 0.833 219 D CB -0.253 40.541 40.800 -0.010 0.000 0.961 219 D HN 0.175 nan 8.370 nan 0.000 0.470 220 L N 0.004 121.073 121.223 -0.256 0.000 2.012 220 L HA -0.146 4.184 4.340 -0.017 0.000 0.210 220 L C 2.245 178.892 176.870 -0.372 0.000 1.073 220 L CA 1.529 56.125 54.840 -0.408 0.000 0.748 220 L CB -0.635 41.005 42.059 -0.699 0.000 0.891 220 L HN 0.026 nan 8.230 nan 0.000 0.431 221 V N -0.029 119.602 119.914 -0.471 0.000 2.343 221 V HA -0.286 3.824 4.120 -0.017 0.000 0.247 221 V C 2.301 178.271 176.094 -0.207 0.000 1.051 221 V CA 1.897 63.974 62.300 -0.371 0.000 1.036 221 V CB -0.913 30.656 31.823 -0.424 0.000 0.654 221 V HN 0.469 nan 8.190 nan 0.000 0.451 222 D N 0.104 120.402 120.400 -0.170 0.000 2.104 222 D HA -0.166 4.464 4.640 -0.017 0.000 0.194 222 D C 2.414 178.657 176.300 -0.094 0.000 0.994 222 D CA 1.375 55.312 54.000 -0.104 0.000 0.830 222 D CB -0.300 40.453 40.800 -0.079 0.000 0.959 222 D HN 0.376 nan 8.370 nan 0.000 0.452 223 R N -0.018 120.416 120.500 -0.109 0.000 2.096 223 R HA -0.007 4.323 4.340 -0.017 0.000 0.235 223 R C 2.499 178.748 176.300 -0.085 0.000 1.127 223 R CA 0.598 56.645 56.100 -0.088 0.000 0.968 223 R CB -0.249 29.996 30.300 -0.092 0.000 0.861 223 R HN 0.230 nan 8.270 nan 0.000 0.440 224 L N 0.296 121.453 121.223 -0.111 0.000 2.109 224 L HA -0.128 4.202 4.340 -0.017 0.000 0.207 224 L C 2.233 179.062 176.870 -0.068 0.000 1.086 224 L CA 0.896 55.683 54.840 -0.089 0.000 0.760 224 L CB -0.318 41.676 42.059 -0.110 0.000 0.910 224 L HN 0.201 nan 8.230 nan 0.000 0.437 225 L N -0.302 120.877 121.223 -0.073 0.000 2.046 225 L HA -0.196 4.134 4.340 -0.017 0.000 0.208 225 L C 2.890 179.735 176.870 -0.041 0.000 1.077 225 L CA 1.211 56.019 54.840 -0.053 0.000 0.747 225 L CB -0.670 41.356 42.059 -0.055 0.000 0.896 225 L HN 0.238 nan 8.230 nan 0.000 0.432 226 A N -0.153 122.641 122.820 -0.044 0.000 1.877 226 A HA -0.226 4.084 4.320 -0.017 0.000 0.216 226 A C 2.193 179.761 177.584 -0.027 0.000 1.186 226 A CA 1.572 53.589 52.037 -0.033 0.000 0.620 226 A CB -0.731 18.249 19.000 -0.033 0.000 0.822 226 A HN 0.300 nan 8.150 nan 0.000 0.443 227 L N 0.259 121.464 121.223 -0.031 0.000 2.042 227 L HA -0.137 4.193 4.340 -0.017 0.000 0.210 227 L C 2.448 179.306 176.870 -0.020 0.000 1.076 227 L CA 2.573 57.398 54.840 -0.024 0.000 0.749 227 L CB -0.638 41.405 42.059 -0.027 0.000 0.893 227 L HN 0.303 nan 8.230 nan 0.000 0.432 228 S N -0.069 115.617 115.700 -0.023 0.000 2.474 228 S HA 0.106 4.566 4.470 -0.017 0.000 0.235 228 S C 1.170 175.761 174.600 -0.015 0.000 0.997 228 S CA 0.609 58.798 58.200 -0.018 0.000 0.949 228 S CB -0.598 62.589 63.200 -0.021 0.000 0.766 228 S HN 0.747 nan 8.310 nan 0.000 0.517 229 A N 1.384 124.194 122.820 -0.016 0.000 2.560 229 A HA -0.232 4.078 4.320 -0.017 0.000 0.299 229 A C 0.632 178.209 177.584 -0.012 0.000 1.484 229 A CA 0.808 52.837 52.037 -0.014 0.000 0.749 229 A CB -1.601 17.393 19.000 -0.010 0.000 1.072 229 A HN 0.427 nan 8.150 nan 0.000 0.426 230 R N 0.000 120.491 120.500 -0.015 0.000 2.786 230 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 230 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 230 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535