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 1ubo_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.855 54.840 0.026 0.000 0.813 1 L CB 0.000 42.085 42.059 0.043 0.000 0.961 2 M N 0.024 119.628 119.600 0.006 0.000 2.833 2 M HA 0.688 5.168 4.480 -0.000 0.000 0.270 2 M C -0.586 175.674 176.300 -0.067 0.000 1.209 2 M CA 0.474 55.760 55.300 -0.023 0.000 0.826 2 M CB 1.508 34.111 32.600 0.006 0.000 1.657 2 M HN 0.226 nan 8.290 nan 0.000 0.492 3 G N 1.578 110.247 108.800 -0.219 0.000 2.953 3 G HA2 0.188 4.148 3.960 -0.000 0.000 0.109 3 G HA3 0.188 4.148 3.960 -0.000 0.000 0.109 3 G C -2.824 171.489 174.900 -0.978 0.000 1.058 3 G CA 0.240 44.952 45.100 -0.647 0.000 1.189 3 G HN 0.529 nan 8.290 nan 0.000 0.428 4 P HA -0.048 nan 4.420 nan 0.000 0.268 4 P C 1.169 178.379 177.300 -0.150 0.000 1.530 4 P CA 0.904 63.866 63.100 -0.230 0.000 1.123 4 P CB 0.048 31.683 31.700 -0.109 0.000 1.061 5 R N -0.861 119.598 120.500 -0.067 0.000 2.096 5 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 5 R C 0.856 177.146 176.300 -0.016 0.000 1.127 5 R CA 1.161 57.245 56.100 -0.027 0.000 0.968 5 R CB -0.296 29.994 30.300 -0.016 0.000 0.861 5 R HN 0.343 nan 8.270 nan 0.000 0.440 6 R N 1.370 121.860 120.500 -0.017 0.000 2.428 6 R HA 0.236 4.576 4.340 -0.000 0.000 0.294 6 R C -2.342 173.973 176.300 0.025 0.000 1.000 6 R CA -2.072 54.032 56.100 0.008 0.000 0.960 6 R CB 0.874 31.181 30.300 0.012 0.000 1.076 6 R HN -0.023 nan 8.270 nan 0.000 0.475 7 P HA -0.036 nan 4.420 nan 0.000 0.271 7 P C -0.571 176.790 177.300 0.103 0.000 1.216 7 P CA -0.016 63.134 63.100 0.084 0.000 0.771 7 P CB 1.213 32.972 31.700 0.099 0.000 0.864 8 S N 2.310 118.090 115.700 0.133 0.000 2.528 8 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 8 S C -0.251 174.476 174.600 0.211 0.000 1.297 8 S CA -0.458 57.838 58.200 0.161 0.000 1.052 8 S CB -0.159 63.156 63.200 0.192 0.000 0.917 8 S HN 0.219 nan 8.310 nan 0.000 0.492 9 V N 5.931 125.960 119.914 0.192 0.000 2.540 9 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 9 V C -0.487 175.746 176.094 0.231 0.000 1.035 9 V CA -0.740 61.691 62.300 0.219 0.000 0.873 9 V CB 1.930 33.864 31.823 0.186 0.000 0.992 9 V HN 0.710 nan 8.190 nan 0.000 0.428 10 V N 5.186 125.254 119.914 0.256 0.000 2.357 10 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 10 V C -0.957 175.274 176.094 0.230 0.000 1.018 10 V CA -0.630 61.790 62.300 0.200 0.000 0.841 10 V CB 1.374 33.178 31.823 -0.031 0.000 0.991 10 V HN 0.802 nan 8.190 nan 0.000 0.437 11 Y N 6.028 126.411 120.300 0.138 0.000 2.342 11 Y HA 0.661 5.210 4.550 -0.000 0.000 0.338 11 Y C -0.444 175.455 175.900 -0.002 0.000 0.965 11 Y CA -0.641 57.449 58.100 -0.017 0.000 1.159 11 Y CB 1.117 39.489 38.460 -0.146 0.000 1.157 11 Y HN 0.492 nan 8.280 nan 0.000 0.486 12 L N 5.955 127.150 121.223 -0.047 0.000 2.331 12 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 12 L C -0.659 176.164 176.870 -0.078 0.000 1.022 12 L CA -0.893 53.990 54.840 0.072 0.000 0.812 12 L CB 1.469 43.541 42.059 0.020 0.000 1.257 12 L HN 0.597 nan 8.230 nan 0.000 0.435 13 H N 2.627 121.780 119.070 0.138 0.000 2.638 13 H HA 0.338 4.894 4.556 -0.000 0.000 0.317 13 H C -0.582 174.801 175.328 0.093 0.000 1.006 13 H CA -0.595 55.525 56.048 0.120 0.000 1.222 13 H CB 1.616 31.454 29.762 0.128 0.000 1.419 13 H HN 0.623 nan 8.280 nan 0.000 0.489 14 N N 1.407 120.199 118.700 0.153 0.000 2.178 14 N HA 0.184 4.924 4.740 -0.000 0.000 0.255 14 N C 0.276 175.854 175.510 0.114 0.000 1.245 14 N CA -0.385 52.733 53.050 0.115 0.000 0.893 14 N CB -0.100 38.429 38.487 0.070 0.000 1.211 14 N HN 0.540 nan 8.380 nan 0.000 0.383 15 A N 0.920 123.790 122.820 0.083 0.000 2.391 15 A HA 0.454 4.774 4.320 -0.000 0.000 0.316 15 A C -0.598 177.027 177.584 0.069 0.000 1.381 15 A CA -0.067 52.011 52.037 0.068 0.000 0.998 15 A CB -0.646 18.380 19.000 0.043 0.000 1.147 15 A HN 0.577 nan 8.150 nan 0.000 0.545 16 E N 0.111 120.364 120.200 0.088 0.000 2.430 16 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 16 E C 0.013 176.674 176.600 0.102 0.000 1.003 16 E CA -0.238 56.226 56.400 0.108 0.000 0.801 16 E CB 0.344 30.142 29.700 0.163 0.000 1.313 16 E HN 0.590 nan 8.360 nan 0.000 0.459 17 C N -1.002 118.361 119.300 0.105 0.000 3.070 17 C HA 0.445 4.905 4.460 -0.000 0.000 0.280 17 C C 0.713 175.771 174.990 0.113 0.000 1.264 17 C CA 0.564 59.635 59.018 0.087 0.000 1.690 17 C CB -1.179 26.603 27.740 0.069 0.000 2.049 17 C HN 0.850 nan 8.230 nan 0.000 0.636 18 T N -0.104 114.552 114.554 0.169 0.000 6.412 18 T HA -0.173 4.177 4.350 -0.000 0.000 0.279 18 T C 1.198 176.007 174.700 0.180 0.000 2.177 18 T CA 1.327 63.554 62.100 0.211 0.000 3.599 18 T CB -2.070 66.893 68.868 0.157 0.000 1.259 18 T HN 0.898 nan 8.240 nan 0.000 1.146 19 G N -0.225 108.662 108.800 0.145 0.000 2.422 19 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 19 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 19 G C 1.707 176.704 174.900 0.161 0.000 1.140 19 G CA 1.335 46.511 45.100 0.127 0.000 0.775 19 G HN 0.698 nan 8.290 nan 0.000 0.545 20 C N 0.434 119.845 119.300 0.185 0.000 2.466 20 C HA 0.048 4.508 4.460 -0.000 0.000 0.278 20 C C 3.352 178.608 174.990 0.443 0.000 1.288 20 C CA 1.101 60.274 59.018 0.258 0.000 1.722 20 C CB -0.741 27.091 27.740 0.153 0.000 2.017 20 C HN 0.409 nan 8.230 nan 0.000 0.488 21 S N 0.557 116.492 115.700 0.391 0.000 2.370 21 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 21 S C 1.845 176.578 174.600 0.222 0.000 1.033 21 S CA 1.293 59.687 58.200 0.323 0.000 1.011 21 S CB -0.325 63.087 63.200 0.353 0.000 0.852 21 S HN 0.622 nan 8.310 nan 0.000 0.457 22 E N 1.314 121.629 120.200 0.192 0.000 2.110 22 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 22 E C 2.487 179.180 176.600 0.155 0.000 0.988 22 E CA 1.324 57.805 56.400 0.136 0.000 0.804 22 E CB -0.484 29.282 29.700 0.111 0.000 0.745 22 E HN 0.661 nan 8.360 nan 0.000 0.458 23 S N 0.573 116.399 115.700 0.210 0.000 2.400 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 23 S C 2.224 176.960 174.600 0.226 0.000 1.025 23 S CA 1.343 59.684 58.200 0.235 0.000 0.993 23 S CB -0.583 62.797 63.200 0.300 0.000 0.808 23 S HN 0.059 nan 8.310 nan 0.000 0.478 24 V N 1.475 121.524 119.914 0.225 0.000 2.548 24 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 24 V C 2.346 178.493 176.094 0.087 0.000 1.055 24 V CA 1.153 63.528 62.300 0.125 0.000 1.065 24 V CB -0.948 30.923 31.823 0.080 0.000 0.681 24 V HN 0.366 nan 8.190 nan 0.000 0.462 25 L N -0.014 121.259 121.223 0.083 0.000 2.353 25 L HA -0.055 4.285 4.340 -0.000 0.000 0.220 25 L C 2.243 179.174 176.870 0.102 0.000 1.133 25 L CA 1.509 56.388 54.840 0.066 0.000 0.798 25 L CB -0.781 41.306 42.059 0.046 0.000 0.922 25 L HN 0.234 nan 8.230 nan 0.000 0.445 26 R N 0.134 120.705 120.500 0.119 0.000 2.319 26 R HA 0.298 4.638 4.340 -0.000 0.000 0.204 26 R C 0.711 177.086 176.300 0.125 0.000 0.954 26 R CA 0.273 56.453 56.100 0.132 0.000 1.066 26 R CB -0.979 29.402 30.300 0.135 0.000 0.991 26 R HN 0.230 nan 8.270 nan 0.000 0.486 27 A N 1.715 124.593 122.820 0.097 0.000 2.587 27 A HA 0.051 4.371 4.320 -0.000 0.000 0.235 27 A C -0.392 177.162 177.584 -0.049 0.000 1.044 27 A CA 0.382 52.446 52.037 0.045 0.000 0.754 27 A CB -0.246 18.766 19.000 0.021 0.000 0.968 27 A HN 0.333 nan 8.150 nan 0.000 0.509 28 F N 2.121 121.885 119.950 -0.308 0.000 2.536 28 F HA 0.444 4.971 4.527 -0.000 0.000 0.322 28 F C 0.100 175.595 175.800 -0.508 0.000 1.144 28 F CA -0.404 57.208 58.000 -0.647 0.000 0.924 28 F CB 1.215 40.009 39.000 -0.344 0.000 1.181 28 F HN 0.770 nan 8.300 nan 0.000 0.438 29 E N 4.496 123.989 120.200 -1.178 0.000 2.273 29 E HA -0.157 4.193 4.350 -0.000 0.000 0.177 29 E C -2.390 174.057 176.600 -0.255 0.000 1.511 29 E CA 0.279 56.307 56.400 -0.620 0.000 0.675 29 E CB -1.253 28.020 29.700 -0.710 0.000 1.094 29 E HN 0.501 nan 8.360 nan 0.000 0.348 30 P HA 0.286 nan 4.420 nan 0.000 0.281 30 P C -0.152 177.042 177.300 -0.177 0.000 1.249 30 P CA -0.354 62.668 63.100 -0.130 0.000 0.810 30 P CB 0.587 32.262 31.700 -0.041 0.000 1.008 31 Y N 0.520 120.777 120.300 -0.071 0.000 2.295 31 Y HA 0.088 4.638 4.550 -0.000 0.000 0.331 31 Y C 1.998 177.891 175.900 -0.011 0.000 1.311 31 Y CA -0.317 57.769 58.100 -0.024 0.000 1.430 31 Y CB 0.264 38.705 38.460 -0.032 0.000 1.339 31 Y HN 0.208 nan 8.280 nan 0.000 0.552 32 I N 1.380 122.060 120.570 0.182 0.000 2.493 32 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 32 I C 1.890 178.042 176.117 0.059 0.000 1.160 32 I CA 1.475 62.825 61.300 0.083 0.000 1.445 32 I CB -0.631 37.403 38.000 0.057 0.000 1.086 32 I HN 0.798 nan 8.210 nan 0.000 0.433 33 D N -1.118 119.324 120.400 0.070 0.000 2.117 33 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 33 D C 1.866 178.182 176.300 0.028 0.000 0.982 33 D CA 1.919 55.934 54.000 0.026 0.000 0.828 33 D CB -1.241 39.560 40.800 0.002 0.000 0.967 33 D HN 0.265 nan 8.370 nan 0.000 0.464 34 T N 1.256 115.840 114.554 0.049 0.000 2.720 34 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 34 T C 1.884 176.600 174.700 0.027 0.000 1.037 34 T CA 0.792 62.913 62.100 0.036 0.000 1.144 34 T CB -0.164 68.735 68.868 0.052 0.000 0.864 34 T HN 0.053 nan 8.240 nan 0.000 0.444 35 L N 0.692 121.935 121.223 0.032 0.000 2.012 35 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 35 L C 2.313 179.197 176.870 0.023 0.000 1.073 35 L CA 1.558 56.412 54.840 0.024 0.000 0.748 35 L CB -1.213 40.859 42.059 0.022 0.000 0.891 35 L HN 0.279 nan 8.230 nan 0.000 0.431 36 I N -1.397 119.183 120.570 0.017 0.000 2.716 36 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 36 I C 2.185 178.308 176.117 0.009 0.000 1.172 36 I CA 0.703 62.010 61.300 0.011 0.000 1.478 36 I CB -0.647 37.349 38.000 -0.007 0.000 1.104 36 I HN 0.159 nan 8.210 nan 0.000 0.439 37 L N -0.176 121.051 121.223 0.007 0.000 2.357 37 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 37 L C 1.765 178.637 176.870 0.005 0.000 1.075 37 L CA 1.492 56.334 54.840 0.003 0.000 0.830 37 L CB -0.491 41.567 42.059 -0.002 0.000 0.996 37 L HN 0.128 nan 8.230 nan 0.000 0.467 38 D N -2.300 118.104 120.400 0.008 0.000 2.597 38 D HA 0.051 4.691 4.640 -0.000 0.000 0.261 38 D C 1.839 178.145 176.300 0.010 0.000 1.023 38 D CA 0.979 54.983 54.000 0.006 0.000 0.927 38 D CB 0.401 41.203 40.800 0.005 0.000 1.168 38 D HN 0.117 nan 8.370 nan 0.000 0.491 39 T N 0.819 115.382 114.554 0.015 0.000 2.937 39 T HA 0.095 4.445 4.350 -0.000 0.000 0.260 39 T C 0.608 175.325 174.700 0.029 0.000 1.051 39 T CA 0.494 62.606 62.100 0.019 0.000 1.141 39 T CB 0.508 69.387 68.868 0.019 0.000 0.879 39 T HN -0.110 nan 8.240 nan 0.000 0.459 40 L N -0.343 120.900 121.223 0.035 0.000 2.359 40 L HA 0.609 4.949 4.340 -0.000 0.000 0.256 40 L C -0.415 176.483 176.870 0.046 0.000 1.026 40 L CA -0.893 53.978 54.840 0.051 0.000 0.828 40 L CB 1.996 44.094 42.059 0.064 0.000 1.406 40 L HN -0.101 nan 8.230 nan 0.000 0.413 41 S N 1.231 116.966 115.700 0.059 0.000 2.594 41 S HA 0.493 4.963 4.470 -0.000 0.000 0.322 41 S C -0.944 173.704 174.600 0.081 0.000 1.085 41 S CA -0.416 57.816 58.200 0.054 0.000 1.116 41 S CB 0.138 63.363 63.200 0.042 0.000 0.979 41 S HN 0.438 nan 8.310 nan 0.000 0.465 42 L N 5.407 126.676 121.223 0.075 0.000 2.385 42 L HA 0.461 4.801 4.340 -0.000 0.000 0.285 42 L C 0.247 177.183 176.870 0.110 0.000 1.125 42 L CA 0.510 55.415 54.840 0.107 0.000 0.890 42 L CB 0.356 42.464 42.059 0.081 0.000 1.251 42 L HN 0.583 nan 8.230 nan 0.000 0.445 43 D N 3.623 124.108 120.400 0.141 0.000 2.367 43 D HA 0.052 4.692 4.640 -0.000 0.000 0.207 43 D C -0.841 175.585 176.300 0.209 0.000 1.034 43 D CA 0.733 54.811 54.000 0.131 0.000 0.861 43 D CB 0.299 41.158 40.800 0.098 0.000 0.943 43 D HN 0.449 nan 8.370 nan 0.000 0.515 44 Y N 0.321 120.676 120.300 0.092 0.000 2.436 44 Y HA 0.361 4.910 4.550 -0.000 0.000 0.327 44 Y C -1.752 174.278 175.900 0.217 0.000 1.138 44 Y CA -0.818 57.347 58.100 0.108 0.000 1.042 44 Y CB 1.288 39.775 38.460 0.045 0.000 1.302 44 Y HN -0.125 nan 8.280 nan 0.000 0.439 45 H N 5.193 124.043 119.070 -0.366 0.000 3.267 45 H HA 0.221 4.777 4.556 -0.000 0.000 0.319 45 H C -0.365 174.792 175.328 -0.285 0.000 1.191 45 H CA -0.322 55.625 56.048 -0.169 0.000 1.562 45 H CB 1.225 30.922 29.762 -0.108 0.000 2.076 45 H HN 0.975 nan 8.280 nan 0.000 0.429 46 E N 1.592 121.731 120.200 -0.102 0.000 2.204 46 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 46 E C 1.164 177.711 176.600 -0.089 0.000 0.990 46 E CA 1.847 58.136 56.400 -0.185 0.000 0.821 46 E CB 0.513 30.097 29.700 -0.194 0.000 0.750 46 E HN 0.574 nan 8.360 nan 0.000 0.477 47 T N 0.758 115.361 114.554 0.081 0.000 2.904 47 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 47 T C 1.919 176.572 174.700 -0.079 0.000 1.059 47 T CA 1.206 63.297 62.100 -0.015 0.000 1.137 47 T CB -0.053 68.867 68.868 0.087 0.000 0.879 47 T HN 0.354 nan 8.240 nan 0.000 0.467 48 I N -1.519 118.969 120.570 -0.136 0.000 4.327 48 I HA 0.415 4.585 4.170 -0.000 0.000 0.331 48 I C 0.544 176.586 176.117 -0.125 0.000 1.348 48 I CA -0.718 60.479 61.300 -0.172 0.000 1.152 48 I CB -0.099 37.733 38.000 -0.280 0.000 1.151 48 I HN 0.075 nan 8.210 nan 0.000 0.410 49 M N 0.909 120.444 119.600 -0.108 0.000 2.243 49 M HA 0.567 5.047 4.480 -0.000 0.000 0.341 49 M C 1.204 177.465 176.300 -0.065 0.000 1.130 49 M CA 0.545 55.792 55.300 -0.088 0.000 1.162 49 M CB 1.285 33.814 32.600 -0.118 0.000 1.497 49 M HN 0.056 nan 8.290 nan 0.000 0.456 50 A N 3.013 125.808 122.820 -0.043 0.000 1.873 50 A HA 0.260 4.580 4.320 -0.000 0.000 0.215 50 A C 1.336 178.909 177.584 -0.019 0.000 1.186 50 A CA 1.312 53.333 52.037 -0.028 0.000 0.616 50 A CB -0.866 18.123 19.000 -0.018 0.000 0.823 50 A HN 1.021 nan 8.150 nan 0.000 0.442 51 A N -0.793 122.022 122.820 -0.010 0.000 2.386 51 A HA 0.612 4.932 4.320 -0.000 0.000 0.248 51 A C 0.327 177.914 177.584 0.005 0.000 1.082 51 A CA 0.307 52.348 52.037 0.008 0.000 0.789 51 A CB 0.038 19.056 19.000 0.030 0.000 1.025 51 A HN 1.484 nan 8.150 nan 0.000 0.490 52 A N 0.455 123.285 122.820 0.017 0.000 2.485 52 A HA 0.902 5.222 4.320 -0.000 0.000 0.292 52 A C 0.858 178.466 177.584 0.041 0.000 1.147 52 A CA 0.227 52.277 52.037 0.022 0.000 0.750 52 A CB 0.449 19.454 19.000 0.008 0.000 1.331 52 A HN 2.837 nan 8.150 nan 0.000 0.419 53 G N 0.382 109.211 108.800 0.048 0.000 2.582 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.288 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.288 53 G C 0.489 175.427 174.900 0.063 0.000 1.247 53 G CA 0.877 46.007 45.100 0.050 0.000 0.972 53 G HN 0.784 nan 8.290 nan 0.000 0.557 54 D N 0.571 121.000 120.400 0.049 0.000 2.149 54 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 54 D C 2.781 179.113 176.300 0.053 0.000 0.990 54 D CA 2.186 56.216 54.000 0.050 0.000 0.839 54 D CB -0.695 40.127 40.800 0.036 0.000 0.948 54 D HN 0.783 nan 8.370 nan 0.000 0.460 55 A N 0.985 123.835 122.820 0.049 0.000 1.930 55 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 55 A C 2.330 179.960 177.584 0.077 0.000 1.175 55 A CA 2.000 54.067 52.037 0.050 0.000 0.627 55 A CB -0.527 18.495 19.000 0.037 0.000 0.815 55 A HN 0.241 nan 8.150 nan 0.000 0.443 56 A N -0.244 122.636 122.820 0.101 0.000 1.898 56 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 56 A C 1.934 179.664 177.584 0.242 0.000 1.181 56 A CA 1.496 53.643 52.037 0.183 0.000 0.620 56 A CB -0.511 18.590 19.000 0.167 0.000 0.819 56 A HN 0.592 nan 8.150 nan 0.000 0.442 57 E N -0.244 120.046 120.200 0.150 0.000 2.085 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 57 E C 2.315 178.930 176.600 0.026 0.000 0.994 57 E CA 1.060 57.505 56.400 0.075 0.000 0.801 57 E CB -0.281 29.459 29.700 0.066 0.000 0.743 57 E HN 0.617 nan 8.360 nan 0.000 0.453 58 A N 1.453 124.299 122.820 0.043 0.000 1.930 58 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 58 A C 2.395 179.992 177.584 0.022 0.000 1.175 58 A CA 1.601 53.651 52.037 0.022 0.000 0.627 58 A CB -0.497 18.519 19.000 0.028 0.000 0.815 58 A HN 0.289 nan 8.150 nan 0.000 0.443 59 A N -0.394 122.465 122.820 0.066 0.000 1.902 59 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 59 A C 2.133 179.744 177.584 0.045 0.000 1.181 59 A CA 1.772 53.861 52.037 0.087 0.000 0.623 59 A CB -0.615 18.478 19.000 0.156 0.000 0.818 59 A HN 0.701 nan 8.150 nan 0.000 0.443 60 L N 0.527 121.738 121.223 -0.020 0.000 2.017 60 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 60 L C 2.470 179.190 176.870 -0.249 0.000 1.073 60 L CA 2.791 57.442 54.840 -0.315 0.000 0.745 60 L CB -0.687 40.928 42.059 -0.741 0.000 0.894 60 L HN 0.635 nan 8.230 nan 0.000 0.432 61 E N -0.393 119.708 120.200 -0.164 0.000 2.085 61 E HA -0.344 4.006 4.350 -0.000 0.000 0.194 61 E C 2.023 178.562 176.600 -0.102 0.000 0.994 61 E CA 1.887 58.208 56.400 -0.132 0.000 0.801 61 E CB -0.451 29.201 29.700 -0.081 0.000 0.743 61 E HN 0.813 nan 8.360 nan 0.000 0.453 62 Q N 0.148 119.910 119.800 -0.063 0.000 2.167 62 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 62 Q C 2.046 178.020 176.000 -0.044 0.000 0.970 62 Q CA 1.284 57.068 55.803 -0.031 0.000 0.855 62 Q CB -0.118 28.618 28.738 -0.003 0.000 0.911 62 Q HN 0.345 nan 8.270 nan 0.000 0.438 63 A N 0.699 123.464 122.820 -0.092 0.000 1.897 63 A HA -0.092 4.227 4.320 -0.000 0.000 0.215 63 A C 2.172 179.591 177.584 -0.276 0.000 1.181 63 A CA 1.417 53.378 52.037 -0.127 0.000 0.620 63 A CB -0.784 18.135 19.000 -0.134 0.000 0.821 63 A HN 0.427 nan 8.150 nan 0.000 0.443 64 V N -2.046 117.611 119.914 -0.429 0.000 2.548 64 V HA -0.102 4.018 4.120 -0.000 0.000 0.249 64 V C 1.309 177.354 176.094 -0.081 0.000 1.055 64 V CA 2.118 64.061 62.300 -0.595 0.000 1.065 64 V CB -0.933 30.593 31.823 -0.496 0.000 0.681 64 V HN 0.426 nan 8.190 nan 0.000 0.462 65 N N 0.892 119.564 118.700 -0.046 0.000 2.383 65 N HA 0.132 4.871 4.740 -0.000 0.000 0.192 65 N C 0.798 176.349 175.510 0.069 0.000 1.141 65 N CA 0.650 53.718 53.050 0.031 0.000 0.851 65 N CB 0.147 38.635 38.487 0.002 0.000 0.976 65 N HN 0.549 nan 8.380 nan 0.000 0.465 66 S N 2.146 117.906 115.700 0.100 0.000 2.537 66 S HA 0.077 4.546 4.470 -0.000 0.000 0.286 66 S C -1.111 173.564 174.600 0.125 0.000 1.299 66 S CA -1.075 57.210 58.200 0.142 0.000 1.067 66 S CB 0.825 64.143 63.200 0.196 0.000 0.864 66 S HN 0.130 nan 8.310 nan 0.000 0.494 67 P HA -0.103 nan 4.420 nan 0.000 0.228 67 P C 0.734 177.963 177.300 -0.117 0.000 1.151 67 P CA 1.109 64.175 63.100 -0.058 0.000 0.770 67 P CB -0.106 31.510 31.700 -0.141 0.000 0.786 68 H N -0.441 118.669 119.070 0.067 0.000 2.529 68 H HA 0.169 4.724 4.556 -0.000 0.000 0.277 68 H C 1.303 176.682 175.328 0.085 0.000 0.999 68 H CA 1.179 57.267 56.048 0.066 0.000 1.256 68 H CB -0.138 29.663 29.762 0.066 0.000 1.402 68 H HN 0.195 nan 8.280 nan 0.000 0.566 69 G N 0.966 109.892 108.800 0.210 0.000 2.712 69 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 69 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 69 G C -0.756 174.312 174.900 0.279 0.000 1.321 69 G CA -0.260 44.945 45.100 0.175 0.000 0.813 69 G HN 0.386 nan 8.290 nan 0.000 0.599 70 F N -1.206 118.785 119.950 0.069 0.000 2.626 70 F HA 0.871 5.398 4.527 -0.000 0.000 0.311 70 F C -0.423 175.406 175.800 0.048 0.000 1.088 70 F CA -2.162 55.877 58.000 0.065 0.000 0.949 70 F CB 1.176 40.207 39.000 0.051 0.000 1.322 70 F HN 0.548 nan 8.300 nan 0.000 0.461 71 I N 2.366 123.002 120.570 0.109 0.000 2.359 71 I HA 0.647 4.817 4.170 -0.000 0.000 0.294 71 I C -0.112 176.101 176.117 0.161 0.000 0.987 71 I CA -1.009 60.281 61.300 -0.017 0.000 1.225 71 I CB 1.686 39.695 38.000 0.014 0.000 1.366 71 I HN 0.918 nan 8.210 nan 0.000 0.466 72 A N 6.525 129.374 122.820 0.048 0.000 2.292 72 A HA 0.723 5.043 4.320 -0.000 0.000 0.319 72 A C -0.603 176.961 177.584 -0.034 0.000 1.206 72 A CA -0.456 51.657 52.037 0.126 0.000 0.835 72 A CB 0.912 19.996 19.000 0.140 0.000 1.164 72 A HN 0.462 nan 8.150 nan 0.000 0.505 73 V N 3.393 123.247 119.914 -0.100 0.000 2.417 73 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 73 V C -0.425 175.370 176.094 -0.498 0.000 1.024 73 V CA -0.443 61.682 62.300 -0.291 0.000 0.861 73 V CB 1.476 33.096 31.823 -0.339 0.000 0.985 73 V HN 0.631 nan 8.190 nan 0.000 0.436 74 V N 4.399 124.094 119.914 -0.366 0.000 2.444 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.294 74 V C -0.156 175.776 176.094 -0.270 0.000 1.022 74 V CA -0.594 61.520 62.300 -0.311 0.000 0.850 74 V CB 1.754 33.490 31.823 -0.145 0.000 0.992 74 V HN 0.963 nan 8.190 nan 0.000 0.426 75 E N 3.567 123.587 120.200 -0.300 0.000 2.171 75 E HA 0.659 5.009 4.350 -0.000 0.000 0.271 75 E C 0.007 176.590 176.600 -0.028 0.000 0.916 75 E CA 0.195 56.527 56.400 -0.113 0.000 0.774 75 E CB 1.785 31.460 29.700 -0.042 0.000 1.128 75 E HN 1.148 nan 8.360 nan 0.000 0.403 76 G N 2.039 110.844 108.800 0.009 0.000 2.650 76 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 76 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 76 G C 0.022 174.938 174.900 0.026 0.000 1.205 76 G CA -0.642 44.482 45.100 0.040 0.000 0.781 76 G HN 0.760 nan 8.290 nan 0.000 0.648 77 G N -0.828 107.995 108.800 0.038 0.000 2.539 77 G HA2 0.594 4.554 3.960 -0.000 0.000 0.258 77 G HA3 0.594 4.554 3.960 -0.000 0.000 0.258 77 G C 0.283 175.209 174.900 0.043 0.000 1.202 77 G CA -0.693 44.430 45.100 0.038 0.000 0.851 77 G HN 0.955 nan 8.290 nan 0.000 0.556 78 I N 2.394 122.992 120.570 0.046 0.000 2.304 78 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 78 I C -2.013 174.141 176.117 0.061 0.000 1.018 78 I CA -2.000 59.334 61.300 0.056 0.000 1.260 78 I CB 2.143 40.177 38.000 0.056 0.000 1.390 78 I HN 0.210 nan 8.210 nan 0.000 0.475 79 P HA 0.116 nan 4.420 nan 0.000 0.276 79 P C 0.529 177.891 177.300 0.104 0.000 1.243 79 P CA -0.193 62.959 63.100 0.088 0.000 0.768 79 P CB 0.847 32.624 31.700 0.129 0.000 0.856 80 T N -0.717 113.892 114.554 0.092 0.000 2.985 80 T HA 0.382 4.732 4.350 -0.000 0.000 0.254 80 T C 0.852 175.611 174.700 0.099 0.000 1.021 80 T CA -0.080 62.071 62.100 0.084 0.000 0.957 80 T CB -0.083 68.820 68.868 0.058 0.000 1.047 80 T HN 0.360 nan 8.240 nan 0.000 0.511 81 A N 1.202 124.108 122.820 0.143 0.000 2.386 81 A HA 0.650 4.970 4.320 -0.000 0.000 0.246 81 A C 1.471 179.156 177.584 0.169 0.000 1.089 81 A CA 0.078 52.214 52.037 0.165 0.000 0.790 81 A CB -0.994 18.133 19.000 0.213 0.000 1.042 81 A HN 1.732 nan 8.150 nan 0.000 0.497 82 A N 0.921 123.804 122.820 0.104 0.000 2.704 82 A HA -0.175 4.145 4.320 -0.000 0.000 0.299 82 A C 0.898 178.473 177.584 -0.016 0.000 1.507 82 A CA 1.565 53.611 52.037 0.014 0.000 0.776 82 A CB -2.299 16.655 19.000 -0.077 0.000 1.027 82 A HN 2.455 nan 8.150 nan 0.000 0.475 83 N N -2.771 115.938 118.700 0.014 0.000 2.741 83 N HA -0.125 4.615 4.740 -0.000 0.000 0.250 83 N C 1.484 177.004 175.510 0.017 0.000 1.115 83 N CA 2.848 55.904 53.050 0.011 0.000 0.724 83 N CB -1.364 37.121 38.487 -0.004 0.000 1.090 83 N HN 2.503 nan 8.380 nan 0.000 0.558 84 G N -1.430 107.394 108.800 0.040 0.000 2.176 84 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 84 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 84 G C 0.947 175.866 174.900 0.032 0.000 0.979 84 G CA 0.317 45.453 45.100 0.059 0.000 0.641 84 G HN 0.414 nan 8.290 nan 0.000 0.530 85 I N 0.126 120.662 120.570 -0.057 0.000 2.567 85 I HA 0.010 4.180 4.170 -0.000 0.000 0.257 85 I C 2.224 178.248 176.117 -0.156 0.000 1.184 85 I CA 1.156 62.367 61.300 -0.149 0.000 1.451 85 I CB -0.340 37.504 38.000 -0.260 0.000 1.089 85 I HN 0.397 nan 8.210 nan 0.000 0.441 86 Y N -0.037 120.270 120.300 0.011 0.000 2.571 86 Y HA 0.233 4.782 4.550 -0.000 0.000 0.294 86 Y C 1.494 177.402 175.900 0.014 0.000 1.141 86 Y CA 0.404 58.509 58.100 0.008 0.000 1.308 86 Y CB -0.274 38.188 38.460 0.005 0.000 1.002 86 Y HN 0.076 nan 8.280 nan 0.000 0.551 87 G N 0.362 109.246 108.800 0.140 0.000 2.744 87 G HA2 0.585 4.545 3.960 -0.000 0.000 0.286 87 G HA3 0.585 4.545 3.960 -0.000 0.000 0.286 87 G C -1.134 173.812 174.900 0.076 0.000 1.497 87 G CA -0.825 44.338 45.100 0.104 0.000 1.070 87 G HN -0.057 nan 8.290 nan 0.000 0.539 88 K N 1.171 121.608 120.400 0.062 0.000 2.426 88 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 88 K C -1.232 175.408 176.600 0.065 0.000 0.941 88 K CA -0.924 55.396 56.287 0.055 0.000 0.808 88 K CB 3.403 35.911 32.500 0.014 0.000 1.265 88 K HN 0.268 nan 8.250 nan 0.000 0.432 89 V N 1.329 121.298 119.914 0.091 0.000 2.588 89 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 89 V C 0.254 176.417 176.094 0.115 0.000 1.042 89 V CA -0.532 61.832 62.300 0.107 0.000 0.877 89 V CB 1.207 33.117 31.823 0.145 0.000 0.996 89 V HN 1.036 nan 8.190 nan 0.000 0.425 90 A N 4.280 127.143 122.820 0.072 0.000 2.832 90 A HA -0.277 4.043 4.320 -0.000 0.000 0.280 90 A C 1.131 178.605 177.584 -0.184 0.000 1.464 90 A CA 1.342 53.403 52.037 0.040 0.000 0.804 90 A CB -2.232 16.876 19.000 0.181 0.000 1.020 90 A HN 1.625 nan 8.150 nan 0.000 0.563 91 N N -1.908 116.691 118.700 -0.168 0.000 2.741 91 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 91 N C -0.265 174.988 175.510 -0.429 0.000 1.115 91 N CA 1.166 54.065 53.050 -0.253 0.000 0.724 91 N CB -0.833 37.507 38.487 -0.244 0.000 1.090 91 N HN 0.894 nan 8.380 nan 0.000 0.558 92 H N 0.237 119.315 119.070 0.014 0.000 2.492 92 H HA 0.224 4.780 4.556 -0.000 0.000 0.345 92 H C 0.458 175.797 175.328 0.019 0.000 1.136 92 H CA 0.174 56.230 56.048 0.012 0.000 1.202 92 H CB 1.608 31.375 29.762 0.009 0.000 1.524 92 H HN 0.193 nan 8.280 nan 0.000 0.506 93 T N -0.742 113.892 114.554 0.133 0.000 2.900 93 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 93 T C 1.633 176.393 174.700 0.101 0.000 1.065 93 T CA -0.557 61.597 62.100 0.090 0.000 1.105 93 T CB 0.780 69.688 68.868 0.066 0.000 0.979 93 T HN 0.537 nan 8.240 nan 0.000 0.544 94 M N 1.349 121.003 119.600 0.089 0.000 2.159 94 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 94 M C 2.256 178.598 176.300 0.070 0.000 1.063 94 M CA 1.226 56.575 55.300 0.083 0.000 1.110 94 M CB -0.477 32.174 32.600 0.085 0.000 1.374 94 M HN 0.626 nan 8.290 nan 0.000 0.411 95 L N 0.257 121.523 121.223 0.072 0.000 2.012 95 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 95 L C 2.000 178.907 176.870 0.062 0.000 1.073 95 L CA 2.035 56.917 54.840 0.069 0.000 0.748 95 L CB -0.467 41.637 42.059 0.074 0.000 0.891 95 L HN 0.318 nan 8.230 nan 0.000 0.431 96 D N -0.143 120.295 120.400 0.062 0.000 2.117 96 D HA -0.191 4.448 4.640 -0.000 0.000 0.198 96 D C 2.161 178.471 176.300 0.016 0.000 0.982 96 D CA 1.280 55.307 54.000 0.047 0.000 0.828 96 D CB -0.056 40.782 40.800 0.062 0.000 0.967 96 D HN 0.384 nan 8.370 nan 0.000 0.464 97 I N -0.132 120.450 120.570 0.020 0.000 2.127 97 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 97 I C 2.509 178.618 176.117 -0.013 0.000 1.075 97 I CA 0.852 62.141 61.300 -0.019 0.000 1.334 97 I CB -0.287 37.717 38.000 0.007 0.000 1.040 97 I HN 0.197 nan 8.210 nan 0.000 0.405 98 C N -0.081 119.227 119.300 0.013 0.000 2.440 98 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 98 C C 3.161 178.153 174.990 0.005 0.000 1.295 98 C CA 1.014 60.039 59.018 0.011 0.000 1.738 98 C CB -0.951 26.801 27.740 0.020 0.000 1.987 98 C HN 0.483 nan 8.230 nan 0.000 0.492 99 S N 0.191 115.896 115.700 0.010 0.000 2.399 99 S HA -0.127 4.342 4.470 -0.000 0.000 0.231 99 S C 1.995 176.587 174.600 -0.013 0.000 1.022 99 S CA 1.203 59.401 58.200 -0.003 0.000 0.983 99 S CB -0.225 62.991 63.200 0.027 0.000 0.803 99 S HN 0.641 nan 8.310 nan 0.000 0.480 100 R N 0.034 120.527 120.500 -0.013 0.000 2.100 100 R HA 0.249 4.589 4.340 -0.000 0.000 0.220 100 R C 1.967 178.267 176.300 0.000 0.000 1.091 100 R CA 0.786 56.875 56.100 -0.018 0.000 0.986 100 R CB -0.148 30.124 30.300 -0.046 0.000 0.888 100 R HN 0.383 nan 8.270 nan 0.000 0.444 101 I N 0.437 121.012 120.570 0.008 0.000 2.494 101 I HA -0.138 4.032 4.170 -0.000 0.000 0.250 101 I C 2.009 178.213 176.117 0.145 0.000 1.112 101 I CA 0.697 62.039 61.300 0.069 0.000 1.438 101 I CB 0.010 38.016 38.000 0.009 0.000 1.111 101 I HN 0.064 nan 8.210 nan 0.000 0.431 102 L N 0.983 122.248 121.223 0.069 0.000 2.093 102 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 102 L C -0.458 176.407 176.870 -0.008 0.000 1.085 102 L CA 1.254 56.118 54.840 0.041 0.000 0.755 102 L CB -1.891 40.167 42.059 -0.001 0.000 0.904 102 L HN 0.184 nan 8.230 nan 0.000 0.435 103 P HA -0.140 nan 4.420 nan 0.000 0.228 103 P C 1.014 178.294 177.300 -0.033 0.000 1.151 103 P CA 1.202 64.278 63.100 -0.039 0.000 0.770 103 P CB 0.002 31.678 31.700 -0.040 0.000 0.786 104 K N -1.037 119.373 120.400 0.017 0.000 2.379 104 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 104 K C 0.935 177.408 176.600 -0.211 0.000 1.031 104 K CA -0.174 56.127 56.287 0.023 0.000 1.037 104 K CB 0.111 32.729 32.500 0.197 0.000 0.824 104 K HN 0.065 nan 8.250 nan 0.000 0.516 105 A N 1.387 123.963 122.820 -0.406 0.000 2.407 105 A HA 0.014 4.334 4.320 -0.000 0.000 0.248 105 A C 0.994 178.272 177.584 -0.510 0.000 1.082 105 A CA -0.262 51.211 52.037 -0.940 0.000 0.785 105 A CB 0.456 19.077 19.000 -0.631 0.000 1.020 105 A HN 0.090 nan 8.150 nan 0.000 0.489 106 Q N -0.091 119.421 119.800 -0.480 0.000 2.230 106 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 106 Q C 0.548 176.447 176.000 -0.167 0.000 0.963 106 Q CA 1.480 57.164 55.803 -0.199 0.000 0.866 106 Q CB -0.263 28.432 28.738 -0.071 0.000 0.931 106 Q HN 0.912 nan 8.270 nan 0.000 0.452 107 A N -0.437 122.215 122.820 -0.281 0.000 2.589 107 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 107 A C -1.311 176.101 177.584 -0.288 0.000 1.062 107 A CA -0.601 51.238 52.037 -0.330 0.000 0.686 107 A CB 1.729 20.318 19.000 -0.685 0.000 1.282 107 A HN -0.067 nan 8.150 nan 0.000 0.404 108 V N 2.178 121.960 119.914 -0.220 0.000 2.540 108 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 108 V C -0.579 175.429 176.094 -0.143 0.000 1.035 108 V CA -0.222 61.984 62.300 -0.157 0.000 0.873 108 V CB 1.519 33.275 31.823 -0.112 0.000 0.992 108 V HN 0.702 nan 8.190 nan 0.000 0.428 109 I N 3.811 124.305 120.570 -0.126 0.000 2.362 109 I HA 0.626 4.795 4.170 -0.000 0.000 0.289 109 I C 0.511 176.583 176.117 -0.076 0.000 0.994 109 I CA -0.554 60.693 61.300 -0.089 0.000 1.158 109 I CB 1.793 39.748 38.000 -0.075 0.000 1.315 109 I HN 0.687 nan 8.210 nan 0.000 0.451 110 A N 6.641 129.421 122.820 -0.067 0.000 2.302 110 A HA 0.331 4.650 4.320 -0.000 0.000 0.295 110 A C -1.129 176.444 177.584 -0.017 0.000 1.235 110 A CA -0.015 51.976 52.037 -0.077 0.000 0.876 110 A CB -0.059 18.868 19.000 -0.121 0.000 1.133 110 A HN 0.602 nan 8.150 nan 0.000 0.533 111 Y N 2.524 122.732 120.300 -0.152 0.000 2.334 111 Y HA 0.510 5.059 4.550 -0.000 0.000 0.336 111 Y C 0.473 176.338 175.900 -0.058 0.000 0.960 111 Y CA 0.253 58.298 58.100 -0.092 0.000 1.164 111 Y CB 0.952 39.362 38.460 -0.084 0.000 1.155 111 Y HN 1.565 nan 8.280 nan 0.000 0.478 112 G N 3.191 111.720 108.800 -0.453 0.000 2.675 112 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 112 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 112 G C 0.431 175.210 174.900 -0.201 0.000 1.215 112 G CA -0.377 44.516 45.100 -0.345 0.000 0.777 112 G HN 0.656 nan 8.290 nan 0.000 0.638 113 T N 0.416 114.918 114.554 -0.087 0.000 2.803 113 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 113 T C 2.589 177.324 174.700 0.057 0.000 1.052 113 T CA 2.341 64.437 62.100 -0.006 0.000 1.136 113 T CB -0.334 68.707 68.868 0.290 0.000 0.864 113 T HN 0.738 nan 8.240 nan 0.000 0.467 114 C N 1.491 120.846 119.300 0.091 0.000 2.436 114 C HA 0.067 4.526 4.460 -0.000 0.000 0.277 114 C C 3.216 178.215 174.990 0.014 0.000 1.241 114 C CA 0.429 59.501 59.018 0.090 0.000 1.721 114 C CB -1.394 26.394 27.740 0.081 0.000 2.043 114 C HN 0.656 nan 8.230 nan 0.000 0.472 115 A N 0.940 123.732 122.820 -0.045 0.000 1.969 115 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 115 A C 2.250 179.754 177.584 -0.133 0.000 1.169 115 A CA 2.430 54.425 52.037 -0.071 0.000 0.635 115 A CB -0.980 17.968 19.000 -0.085 0.000 0.810 115 A HN 0.716 nan 8.150 nan 0.000 0.445 116 T N -3.972 110.409 114.554 -0.289 0.000 2.851 116 T HA 0.033 4.383 4.350 -0.000 0.000 0.262 116 T C 1.026 175.511 174.700 -0.358 0.000 1.043 116 T CA 1.330 63.103 62.100 -0.546 0.000 1.140 116 T CB -0.314 67.834 68.868 -1.200 0.000 0.872 116 T HN 0.264 nan 8.240 nan 0.000 0.446 117 F N 0.556 120.534 119.950 0.046 0.000 2.798 117 F HA 0.627 5.154 4.527 -0.000 0.000 0.328 117 F C 1.870 177.715 175.800 0.075 0.000 1.098 117 F CA -0.759 57.277 58.000 0.059 0.000 1.172 117 F CB 0.527 39.575 39.000 0.080 0.000 1.072 117 F HN 0.472 nan 8.300 nan 0.000 0.555 118 G N -0.168 108.749 108.800 0.196 0.000 2.424 118 G HA2 0.112 4.072 3.960 -0.000 0.000 0.207 118 G HA3 0.112 4.072 3.960 -0.000 0.000 0.207 118 G C 1.019 176.007 174.900 0.147 0.000 1.061 118 G CA 0.113 45.299 45.100 0.143 0.000 0.657 118 G HN 1.104 nan 8.290 nan 0.000 0.508 119 G N -1.184 107.767 108.800 0.251 0.000 2.598 119 G HA2 0.009 3.969 3.960 -0.000 0.000 0.244 119 G HA3 0.009 3.969 3.960 -0.000 0.000 0.244 119 G C 1.278 176.249 174.900 0.119 0.000 1.302 119 G CA 1.887 47.182 45.100 0.326 0.000 0.903 119 G HN 1.740 nan 8.290 nan 0.000 0.575 120 V N 1.581 121.436 119.914 -0.097 0.000 2.407 120 V HA -0.132 3.987 4.120 -0.000 0.000 0.248 120 V C 2.917 178.713 176.094 -0.496 0.000 1.055 120 V CA 3.202 64.991 62.300 -0.852 0.000 1.049 120 V CB -0.469 30.814 31.823 -0.900 0.000 0.662 120 V HN 0.893 nan 8.190 nan 0.000 0.455 121 Q N 0.216 119.871 119.800 -0.242 0.000 2.435 121 Q HA 0.060 4.400 4.340 -0.000 0.000 0.207 121 Q C 1.813 177.729 176.000 -0.140 0.000 0.956 121 Q CA 1.476 57.168 55.803 -0.186 0.000 0.917 121 Q CB -0.495 28.171 28.738 -0.120 0.000 0.997 121 Q HN 0.637 nan 8.270 nan 0.000 0.497 122 A N 0.922 123.686 122.820 -0.092 0.000 2.218 122 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 122 A C 1.223 178.779 177.584 -0.046 0.000 1.168 122 A CA 0.354 52.367 52.037 -0.040 0.000 0.804 122 A CB -0.237 18.782 19.000 0.031 0.000 0.834 122 A HN 0.448 nan 8.150 nan 0.000 0.482 123 A N 0.600 123.356 122.820 -0.107 0.000 2.466 123 A HA 0.341 4.661 4.320 -0.000 0.000 0.238 123 A C 0.381 177.918 177.584 -0.078 0.000 1.074 123 A CA -0.209 51.781 52.037 -0.078 0.000 0.774 123 A CB -0.013 18.889 19.000 -0.163 0.000 1.015 123 A HN 0.479 nan 8.150 nan 0.000 0.498 124 K N 1.621 121.993 120.400 -0.047 0.000 2.524 124 K HA 0.093 4.413 4.320 -0.000 0.000 0.279 124 K C -1.604 174.957 176.600 -0.065 0.000 0.993 124 K CA -0.306 55.953 56.287 -0.048 0.000 1.030 124 K CB 0.347 32.827 32.500 -0.034 0.000 0.891 124 K HN 0.552 nan 8.250 nan 0.000 0.488 125 P HA 0.014 nan 4.420 nan 0.000 0.254 125 P C -0.901 176.360 177.300 -0.064 0.000 1.494 125 P CA -0.051 63.017 63.100 -0.053 0.000 0.961 125 P CB -0.170 31.502 31.700 -0.047 0.000 1.493 126 N N 1.487 120.138 118.700 -0.082 0.000 2.667 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.263 126 N C -1.379 174.060 175.510 -0.119 0.000 1.038 126 N CA -0.290 52.705 53.050 -0.092 0.000 0.749 126 N CB 0.020 38.474 38.487 -0.056 0.000 0.892 126 N HN 0.169 nan 8.380 nan 0.000 0.546 127 P HA -0.148 nan 4.420 nan 0.000 0.220 127 P C 1.119 178.203 177.300 -0.361 0.000 1.148 127 P CA 1.588 64.558 63.100 -0.216 0.000 0.803 127 P CB -0.084 31.476 31.700 -0.233 0.000 0.782 128 T N -5.333 108.989 114.554 -0.387 0.000 3.122 128 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 128 T C 1.287 175.926 174.700 -0.102 0.000 1.067 128 T CA 0.254 62.078 62.100 -0.461 0.000 0.966 128 T CB -1.022 67.592 68.868 -0.423 0.000 1.002 128 T HN 0.223 nan 8.240 nan 0.000 0.542 129 G N 1.575 110.334 108.800 -0.069 0.000 2.323 129 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.292 129 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.292 129 G C 0.272 175.178 174.900 0.010 0.000 1.040 129 G CA -0.132 44.965 45.100 -0.004 0.000 0.942 129 G HN 1.222 nan 8.290 nan 0.000 0.506 130 A N -0.372 122.442 122.820 -0.010 0.000 2.477 130 A HA 0.638 4.958 4.320 -0.000 0.000 0.246 130 A C 0.654 178.257 177.584 0.032 0.000 1.078 130 A CA 0.568 52.612 52.037 0.011 0.000 0.770 130 A CB 0.478 19.472 19.000 -0.010 0.000 1.011 130 A HN 0.565 nan 8.150 nan 0.000 0.494 131 K N 1.329 121.757 120.400 0.048 0.000 2.435 131 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 131 K C 0.408 177.048 176.600 0.068 0.000 0.954 131 K CA -0.497 55.828 56.287 0.062 0.000 0.820 131 K CB 2.142 34.679 32.500 0.062 0.000 1.292 131 K HN 0.836 nan 8.250 nan 0.000 0.436 132 G N 0.182 109.035 108.800 0.088 0.000 2.664 132 G HA2 0.097 4.057 3.960 -0.000 0.000 0.242 132 G HA3 0.097 4.057 3.960 -0.000 0.000 0.242 132 G C 1.025 175.953 174.900 0.047 0.000 1.225 132 G CA -0.564 44.577 45.100 0.068 0.000 0.849 132 G HN 0.314 nan 8.290 nan 0.000 0.581 133 V N 1.144 121.066 119.914 0.013 0.000 2.295 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 133 V C 2.653 178.759 176.094 0.020 0.000 1.049 133 V CA 2.002 64.306 62.300 0.008 0.000 1.024 133 V CB -0.471 31.338 31.823 -0.025 0.000 0.648 133 V HN 0.653 nan 8.190 nan 0.000 0.447 134 N N 0.009 118.722 118.700 0.022 0.000 2.244 134 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 134 N C 1.631 177.175 175.510 0.057 0.000 1.016 134 N CA 1.456 54.524 53.050 0.030 0.000 0.866 134 N CB -0.429 38.079 38.487 0.034 0.000 0.980 134 N HN 0.549 nan 8.380 nan 0.000 0.430 135 D N 0.895 121.339 120.400 0.074 0.000 2.084 135 D HA -0.004 4.636 4.640 -0.000 0.000 0.196 135 D C 1.761 178.118 176.300 0.095 0.000 0.985 135 D CA 1.329 55.378 54.000 0.082 0.000 0.826 135 D CB -0.207 40.644 40.800 0.085 0.000 0.978 135 D HN 0.155 nan 8.370 nan 0.000 0.456 136 A N -0.000 122.874 122.820 0.091 0.000 1.940 136 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 136 A C 2.160 179.859 177.584 0.191 0.000 1.176 136 A CA 1.226 53.332 52.037 0.115 0.000 0.631 136 A CB -0.465 18.588 19.000 0.089 0.000 0.814 136 A HN 0.412 nan 8.150 nan 0.000 0.446 137 L N -1.753 119.539 121.223 0.116 0.000 3.014 137 L HA 0.155 4.495 4.340 -0.000 0.000 0.263 137 L C 1.700 178.546 176.870 -0.041 0.000 1.207 137 L CA -0.174 54.672 54.840 0.010 0.000 1.017 137 L CB 0.029 42.061 42.059 -0.046 0.000 1.360 137 L HN 0.287 nan 8.230 nan 0.000 0.560 138 K N 1.111 121.568 120.400 0.095 0.000 2.077 138 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 138 K C 1.970 178.602 176.600 0.054 0.000 1.051 138 K CA 2.625 58.958 56.287 0.077 0.000 0.929 138 K CB -0.159 32.410 32.500 0.115 0.000 0.715 138 K HN 0.645 nan 8.250 nan 0.000 0.451 139 H N -1.154 117.922 119.070 0.010 0.000 2.491 139 H HA 0.000 4.556 4.556 -0.000 0.000 0.290 139 H C 1.502 176.834 175.328 0.006 0.000 1.050 139 H CA 0.771 56.824 56.048 0.008 0.000 1.309 139 H CB -0.162 29.606 29.762 0.010 0.000 1.392 139 H HN 0.120 nan 8.280 nan 0.000 0.554 140 L N 0.371 121.315 121.223 -0.464 0.000 2.628 140 L HA 0.330 4.670 4.340 -0.000 0.000 0.229 140 L C 1.406 178.190 176.870 -0.144 0.000 1.137 140 L CA 0.321 54.982 54.840 -0.300 0.000 0.909 140 L CB 0.324 42.159 42.059 -0.373 0.000 1.137 140 L HN 0.722 nan 8.230 nan 0.000 0.470 141 G N 0.396 109.138 108.800 -0.097 0.000 2.148 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 141 G C 0.294 175.161 174.900 -0.055 0.000 0.981 141 G CA 0.089 45.157 45.100 -0.054 0.000 0.670 141 G HN 0.128 nan 8.290 nan 0.000 0.528 142 V N 1.471 121.343 119.914 -0.071 0.000 2.521 142 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 142 V C 0.410 176.480 176.094 -0.040 0.000 1.034 142 V CA 0.285 62.549 62.300 -0.059 0.000 1.045 142 V CB 1.302 33.087 31.823 -0.064 0.000 0.974 142 V HN 0.248 nan 8.190 nan 0.000 0.480 143 K N 4.557 124.933 120.400 -0.041 0.000 2.592 143 K HA 0.540 4.860 4.320 -0.000 0.000 0.212 143 K C -0.193 176.380 176.600 -0.045 0.000 1.013 143 K CA -0.208 56.061 56.287 -0.031 0.000 1.034 143 K CB 1.820 34.308 32.500 -0.020 0.000 1.292 143 K HN 0.709 nan 8.250 nan 0.000 0.521 144 A N 3.439 126.231 122.820 -0.048 0.000 2.388 144 A HA 0.369 4.689 4.320 -0.000 0.000 0.257 144 A C 0.421 177.969 177.584 -0.059 0.000 1.095 144 A CA -0.458 51.540 52.037 -0.065 0.000 0.791 144 A CB 0.051 19.011 19.000 -0.067 0.000 1.029 144 A HN 0.699 nan 8.150 nan 0.000 0.489 145 I N 2.602 123.132 120.570 -0.066 0.000 2.598 145 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 145 I C -0.042 176.040 176.117 -0.058 0.000 1.140 145 I CA 0.081 61.352 61.300 -0.047 0.000 1.420 145 I CB 0.194 38.172 38.000 -0.036 0.000 1.387 145 I HN 0.519 nan 8.210 nan 0.000 0.553 146 N N 8.045 126.693 118.700 -0.085 0.000 2.426 146 N HA 0.418 5.158 4.740 -0.000 0.000 0.257 146 N C -0.584 174.809 175.510 -0.195 0.000 1.002 146 N CA -0.225 52.717 53.050 -0.180 0.000 0.942 146 N CB 1.405 39.743 38.487 -0.249 0.000 1.112 146 N HN 0.423 nan 8.380 nan 0.000 0.499 147 I N 1.980 122.489 120.570 -0.102 0.000 2.347 147 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 147 I C 0.481 176.546 176.117 -0.087 0.000 1.058 147 I CA -0.622 60.700 61.300 0.037 0.000 1.202 147 I CB 0.874 39.069 38.000 0.324 0.000 1.386 147 I HN 0.339 nan 8.210 nan 0.000 0.475 148 A N 4.747 127.418 122.820 -0.248 0.000 2.271 148 A HA 0.959 5.279 4.320 -0.000 0.000 0.288 148 A C 0.406 178.046 177.584 0.095 0.000 1.094 148 A CA 0.089 52.015 52.037 -0.185 0.000 0.828 148 A CB 0.937 19.804 19.000 -0.222 0.000 1.091 148 A HN 0.909 nan 8.150 nan 0.000 0.493 149 G N -2.299 106.514 108.800 0.021 0.000 2.334 149 G HA2 0.297 4.257 3.960 -0.000 0.000 0.566 149 G HA3 0.297 4.257 3.960 -0.000 0.000 0.566 149 G C -0.822 174.062 174.900 -0.027 0.000 1.413 149 G CA -0.093 45.018 45.100 0.018 0.000 0.993 149 G HN 1.887 nan 8.290 nan 0.000 0.642 150 C N 3.351 122.631 119.300 -0.034 0.000 3.335 150 C HA 0.691 5.151 4.460 -0.000 0.000 0.217 150 C C -1.436 173.561 174.990 0.012 0.000 1.330 150 C CA -0.879 58.170 59.018 0.053 0.000 1.470 150 C CB -0.979 26.888 27.740 0.211 0.000 1.806 150 C HN 0.795 nan 8.230 nan 0.000 0.468 151 P HA 0.578 nan 4.420 nan 0.000 0.280 151 P C -2.931 174.369 177.300 -0.001 0.000 1.272 151 P CA -1.462 61.617 63.100 -0.034 0.000 0.819 151 P CB 0.505 32.212 31.700 0.012 0.000 1.122 152 P HA 0.083 nan 4.420 nan 0.000 0.273 152 P C 0.062 177.525 177.300 0.271 0.000 1.250 152 P CA -0.238 62.909 63.100 0.078 0.000 0.793 152 P CB 0.234 31.907 31.700 -0.045 0.000 1.011 153 N N 1.941 120.794 118.700 0.255 0.000 2.475 153 N HA 0.025 4.765 4.740 -0.000 0.000 0.267 153 N C -1.430 174.184 175.510 0.174 0.000 1.169 153 N CA -1.428 51.706 53.050 0.140 0.000 0.947 153 N CB 0.345 38.694 38.487 -0.229 0.000 1.061 153 N HN 0.222 nan 8.380 nan 0.000 0.466 154 P HA -0.141 nan 4.420 nan 0.000 0.223 154 P C 1.197 178.529 177.300 0.053 0.000 1.151 154 P CA 0.857 64.069 63.100 0.187 0.000 0.787 154 P CB -0.029 31.771 31.700 0.168 0.000 0.788 155 Y N 2.132 122.353 120.300 -0.131 0.000 2.193 155 Y HA -0.237 4.313 4.550 -0.000 0.000 0.285 155 Y C 1.875 177.526 175.900 -0.416 0.000 1.166 155 Y CA 1.824 59.789 58.100 -0.225 0.000 1.181 155 Y CB -0.723 37.579 38.460 -0.262 0.000 0.976 155 Y HN -0.092 nan 8.280 nan 0.000 0.520 156 N N 0.019 118.501 118.700 -0.364 0.000 2.300 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 156 N C 1.721 177.049 175.510 -0.303 0.000 1.016 156 N CA 1.127 53.683 53.050 -0.823 0.000 0.876 156 N CB -0.530 37.657 38.487 -0.500 0.000 0.979 156 N HN 0.399 nan 8.380 nan 0.000 0.432 157 L N 0.729 121.903 121.223 -0.081 0.000 2.027 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.206 157 L C 1.916 178.729 176.870 -0.094 0.000 1.074 157 L CA 1.268 56.057 54.840 -0.086 0.000 0.745 157 L CB -0.593 41.262 42.059 -0.340 0.000 0.898 157 L HN -0.127 nan 8.230 nan 0.000 0.433 158 V N 0.131 119.966 119.914 -0.132 0.000 2.358 158 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 158 V C 2.627 178.675 176.094 -0.077 0.000 1.047 158 V CA 1.683 63.924 62.300 -0.099 0.000 1.035 158 V CB -1.588 30.165 31.823 -0.117 0.000 0.658 158 V HN 0.626 nan 8.190 nan 0.000 0.452 159 G N -0.450 108.245 108.800 -0.174 0.000 2.440 159 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 159 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 159 G C 1.696 176.743 174.900 0.245 0.000 1.154 159 G CA 1.668 46.782 45.100 0.024 0.000 0.767 159 G HN 0.474 nan 8.290 nan 0.000 0.552 160 T N 1.092 115.798 114.554 0.254 0.000 2.812 160 T HA 0.014 4.364 4.350 -0.000 0.000 0.264 160 T C 2.406 177.247 174.700 0.235 0.000 1.042 160 T CA 0.805 63.069 62.100 0.272 0.000 1.140 160 T CB -0.122 68.885 68.868 0.233 0.000 0.870 160 T HN 0.244 nan 8.240 nan 0.000 0.445 161 I N 0.820 121.482 120.570 0.152 0.000 2.163 161 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 161 I C 2.440 178.676 176.117 0.198 0.000 1.085 161 I CA 0.983 62.383 61.300 0.166 0.000 1.347 161 I CB -0.389 37.663 38.000 0.087 0.000 1.044 161 I HN 0.084 nan 8.210 nan 0.000 0.408 162 V N -0.022 119.976 119.914 0.141 0.000 2.427 162 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 162 V C 2.258 178.427 176.094 0.124 0.000 1.051 162 V CA 1.831 64.191 62.300 0.100 0.000 1.048 162 V CB -0.752 31.105 31.823 0.055 0.000 0.666 162 V HN 0.403 nan 8.190 nan 0.000 0.456 163 Y N -0.091 120.253 120.300 0.075 0.000 2.128 163 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 163 Y C 2.461 178.402 175.900 0.069 0.000 1.154 163 Y CA 2.193 60.331 58.100 0.064 0.000 1.149 163 Y CB -0.499 38.008 38.460 0.078 0.000 0.976 163 Y HN 0.376 nan 8.280 nan 0.000 0.505 164 Y N 0.177 120.614 120.300 0.227 0.000 2.181 164 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 164 Y C 1.991 177.910 175.900 0.032 0.000 1.146 164 Y CA 1.937 60.121 58.100 0.141 0.000 1.164 164 Y CB -0.599 37.933 38.460 0.119 0.000 0.982 164 Y HN 0.148 nan 8.280 nan 0.000 0.515 165 L N 0.381 121.559 121.223 -0.075 0.000 2.141 165 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 165 L C 2.591 179.334 176.870 -0.210 0.000 1.094 165 L CA 1.747 56.477 54.840 -0.183 0.000 0.763 165 L CB -0.549 41.498 42.059 -0.021 0.000 0.908 165 L HN 0.184 nan 8.230 nan 0.000 0.437 166 K N 0.314 120.603 120.400 -0.184 0.000 2.031 166 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 166 K C 1.546 177.991 176.600 -0.259 0.000 1.049 166 K CA 1.365 57.529 56.287 -0.204 0.000 0.939 166 K CB 0.102 32.474 32.500 -0.214 0.000 0.717 166 K HN 0.298 nan 8.250 nan 0.000 0.438 167 N N 0.545 119.035 118.700 -0.351 0.000 2.299 167 N HA -0.004 4.736 4.740 -0.000 0.000 0.187 167 N C -0.372 174.995 175.510 -0.240 0.000 1.099 167 N CA 0.270 53.123 53.050 -0.327 0.000 0.867 167 N CB 0.661 38.827 38.487 -0.536 0.000 0.974 167 N HN 0.078 nan 8.380 nan 0.000 0.477 168 K N -0.319 119.874 120.400 -0.345 0.000 3.129 168 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 168 K C -0.797 175.699 176.600 -0.173 0.000 1.123 168 K CA 0.720 56.770 56.287 -0.394 0.000 0.800 168 K CB -1.429 30.937 32.500 -0.222 0.000 1.238 168 K HN 0.434 nan 8.250 nan 0.000 0.492 169 A N -1.378 121.437 122.820 -0.008 0.000 2.586 169 A HA 0.809 5.128 4.320 -0.000 0.000 0.291 169 A C -1.000 176.852 177.584 0.446 0.000 1.062 169 A CA -0.465 51.722 52.037 0.249 0.000 0.666 169 A CB 0.806 19.894 19.000 0.148 0.000 1.281 169 A HN 0.519 nan 8.150 nan 0.000 0.421 170 A N 1.577 124.593 122.820 0.327 0.000 2.407 170 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 170 A C -1.861 175.810 177.584 0.145 0.000 1.082 170 A CA -0.817 51.352 52.037 0.220 0.000 0.785 170 A CB -0.564 18.487 19.000 0.085 0.000 1.020 170 A HN 0.640 nan 8.150 nan 0.000 0.489 171 P HA 0.122 nan 4.420 nan 0.000 0.279 171 P C -0.261 176.906 177.300 -0.222 0.000 1.282 171 P CA -0.605 62.133 63.100 -0.604 0.000 0.788 171 P CB 0.352 31.368 31.700 -1.141 0.000 1.139 172 E N -0.044 120.040 120.200 -0.194 0.000 2.558 172 E HA 0.059 4.409 4.350 -0.000 0.000 0.255 172 E C -0.922 175.628 176.600 -0.083 0.000 0.968 172 E CA -0.118 56.226 56.400 -0.093 0.000 0.939 172 E CB 0.031 29.686 29.700 -0.075 0.000 0.921 172 E HN 0.141 nan 8.360 nan 0.000 0.477 173 L N 4.673 125.873 121.223 -0.038 0.000 2.334 173 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 173 L C 0.132 177.002 176.870 -0.000 0.000 1.013 173 L CA -0.617 54.213 54.840 -0.016 0.000 0.816 173 L CB 1.389 43.443 42.059 -0.009 0.000 1.278 173 L HN 0.698 nan 8.230 nan 0.000 0.431 174 D N -0.172 120.237 120.400 0.014 0.000 2.440 174 D HA 0.077 4.717 4.640 -0.000 0.000 0.269 174 D C 0.967 177.276 176.300 0.015 0.000 1.249 174 D CA 0.121 54.133 54.000 0.019 0.000 1.055 174 D CB 0.279 41.102 40.800 0.039 0.000 1.104 174 D HN 0.435 nan 8.370 nan 0.000 0.561 175 S N -1.443 114.264 115.700 0.013 0.000 2.555 175 S HA -0.055 4.414 4.470 -0.000 0.000 0.230 175 S C 1.311 175.919 174.600 0.013 0.000 0.978 175 S CA -0.062 58.144 58.200 0.009 0.000 0.934 175 S CB -0.280 62.921 63.200 0.001 0.000 0.766 175 S HN 0.347 nan 8.310 nan 0.000 0.533 176 L N 1.597 122.834 121.223 0.024 0.000 2.700 176 L HA 0.444 4.784 4.340 -0.000 0.000 0.234 176 L C 0.576 177.508 176.870 0.104 0.000 1.156 176 L CA 0.026 54.911 54.840 0.075 0.000 0.946 176 L CB -1.511 40.590 42.059 0.071 0.000 1.216 176 L HN 0.290 nan 8.230 nan 0.000 0.493 177 N N 0.247 118.971 118.700 0.040 0.000 2.782 177 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 177 N C 0.032 175.528 175.510 -0.024 0.000 1.101 177 N CA 0.633 53.691 53.050 0.013 0.000 0.764 177 N CB -0.574 37.925 38.487 0.019 0.000 1.122 177 N HN 0.339 nan 8.380 nan 0.000 0.561 178 R N 0.162 120.631 120.500 -0.051 0.000 2.428 178 R HA 0.433 4.773 4.340 -0.000 0.000 0.294 178 R C -2.418 173.909 176.300 0.045 0.000 1.000 178 R CA -1.698 54.320 56.100 -0.137 0.000 0.960 178 R CB 0.742 30.753 30.300 -0.482 0.000 1.076 178 R HN 0.024 nan 8.270 nan 0.000 0.475 179 P HA -0.056 nan 4.420 nan 0.000 0.263 179 P C 0.707 178.086 177.300 0.131 0.000 1.195 179 P CA 0.312 63.478 63.100 0.110 0.000 0.762 179 P CB 0.762 32.531 31.700 0.115 0.000 0.799 180 T N 0.462 115.011 114.554 -0.008 0.000 2.962 180 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 180 T C 1.432 176.066 174.700 -0.110 0.000 1.088 180 T CA 1.040 63.137 62.100 -0.005 0.000 1.127 180 T CB -0.896 67.953 68.868 -0.032 0.000 0.883 180 T HN 0.440 nan 8.240 nan 0.000 0.493 181 M N -1.183 118.226 119.600 -0.319 0.000 2.460 181 M HA 0.223 4.703 4.480 -0.000 0.000 0.263 181 M C 0.949 176.933 176.300 -0.526 0.000 1.071 181 M CA 1.379 56.384 55.300 -0.492 0.000 1.096 181 M CB -0.642 31.526 32.600 -0.720 0.000 1.408 181 M HN 0.192 nan 8.290 nan 0.000 0.463 182 F N -1.166 118.759 119.950 -0.041 0.000 2.667 182 F HA 0.341 4.868 4.527 -0.000 0.000 0.288 182 F C 0.833 176.358 175.800 -0.460 0.000 1.086 182 F CA -0.319 57.522 58.000 -0.266 0.000 1.297 182 F CB 0.041 38.790 39.000 -0.418 0.000 1.059 182 F HN -0.049 nan 8.300 nan 0.000 0.624 183 F N -0.284 119.747 119.950 0.134 0.000 2.668 183 F HA 0.405 4.931 4.527 -0.000 0.000 0.301 183 F C 1.932 177.752 175.800 0.034 0.000 1.106 183 F CA -0.230 57.823 58.000 0.088 0.000 1.289 183 F CB -0.054 39.009 39.000 0.104 0.000 1.006 183 F HN -0.030 nan 8.300 nan 0.000 0.535 184 G N -0.507 108.356 108.800 0.106 0.000 2.813 184 G HA2 0.060 4.020 3.960 -0.000 0.000 0.209 184 G HA3 0.060 4.020 3.960 -0.000 0.000 0.209 184 G C 0.499 175.419 174.900 0.034 0.000 1.150 184 G CA 0.191 45.327 45.100 0.059 0.000 0.785 184 G HN 0.272 nan 8.290 nan 0.000 0.535 185 Q N 0.158 119.971 119.800 0.021 0.000 2.413 185 Q HA 0.419 4.759 4.340 -0.000 0.000 0.276 185 Q C -0.382 175.626 176.000 0.014 0.000 1.099 185 Q CA -0.737 55.066 55.803 0.000 0.000 0.814 185 Q CB 1.940 30.655 28.738 -0.038 0.000 1.379 185 Q HN 0.187 nan 8.270 nan 0.000 0.436 186 T N -2.244 112.324 114.554 0.022 0.000 2.900 186 T HA 0.064 4.414 4.350 -0.000 0.000 0.307 186 T C 1.253 175.961 174.700 0.014 0.000 1.065 186 T CA -0.281 61.844 62.100 0.042 0.000 1.105 186 T CB 0.895 69.807 68.868 0.074 0.000 0.979 186 T HN 0.541 nan 8.240 nan 0.000 0.544 187 V N 0.862 120.797 119.914 0.034 0.000 2.626 187 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 187 V C 2.245 178.364 176.094 0.042 0.000 1.067 187 V CA 2.265 64.555 62.300 -0.018 0.000 1.081 187 V CB -1.515 30.304 31.823 -0.007 0.000 0.686 187 V HN 1.096 nan 8.190 nan 0.000 0.468 188 H N 2.154 121.220 119.070 -0.007 0.000 2.353 188 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 188 H C 2.235 177.517 175.328 -0.077 0.000 1.090 188 H CA 2.390 58.416 56.048 -0.037 0.000 1.327 188 H CB -0.304 29.394 29.762 -0.107 0.000 1.383 188 H HN 0.792 nan 8.280 nan 0.000 0.508 189 E N -0.147 119.976 120.200 -0.127 0.000 2.338 189 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 189 E C 1.480 177.974 176.600 -0.176 0.000 1.007 189 E CA 1.095 57.373 56.400 -0.202 0.000 0.849 189 E CB -0.096 29.553 29.700 -0.085 0.000 0.774 189 E HN 0.658 nan 8.360 nan 0.000 0.506 190 Q N 0.145 119.855 119.800 -0.150 0.000 2.319 190 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 190 Q C 0.169 176.094 176.000 -0.125 0.000 0.896 190 Q CA -0.247 55.463 55.803 -0.155 0.000 0.942 190 Q CB 0.804 29.416 28.738 -0.211 0.000 1.083 190 Q HN 0.239 nan 8.270 nan 0.000 0.510 191 C N 1.882 121.140 119.300 -0.070 0.000 2.527 191 C HA 0.239 4.699 4.460 -0.000 0.000 0.396 191 C C -1.182 173.869 174.990 0.103 0.000 1.289 191 C CA -1.834 57.258 59.018 0.122 0.000 2.047 191 C CB 0.592 28.464 27.740 0.220 0.000 2.568 191 C HN 0.304 nan 8.230 nan 0.000 0.573 192 P HA -0.034 nan 4.420 nan 0.000 0.226 192 P C 0.903 178.269 177.300 0.110 0.000 1.153 192 P CA 1.215 64.390 63.100 0.125 0.000 0.777 192 P CB -0.111 31.691 31.700 0.169 0.000 0.794 193 R N -1.054 119.544 120.500 0.163 0.000 2.310 193 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 193 R C 1.801 178.178 176.300 0.128 0.000 0.933 193 R CA -0.203 56.016 56.100 0.199 0.000 1.054 193 R CB -0.642 29.820 30.300 0.270 0.000 0.985 193 R HN 0.147 nan 8.270 nan 0.000 0.489 194 L N 2.323 123.559 121.223 0.022 0.000 2.079 194 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 194 L C -1.046 175.824 176.870 -0.000 0.000 1.081 194 L CA 1.968 56.779 54.840 -0.048 0.000 0.752 194 L CB -0.688 41.241 42.059 -0.217 0.000 0.896 194 L HN 0.008 nan 8.230 nan 0.000 0.433 195 P HA -0.148 nan 4.420 nan 0.000 0.218 195 P C 1.225 178.378 177.300 -0.245 0.000 1.149 195 P CA 1.528 64.522 63.100 -0.177 0.000 0.817 195 P CB -0.247 31.293 31.700 -0.266 0.000 0.785 196 H N -2.027 116.947 119.070 -0.159 0.000 2.363 196 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 196 H C 1.941 177.062 175.328 -0.345 0.000 1.074 196 H CA 1.024 56.854 56.048 -0.362 0.000 1.354 196 H CB -1.058 28.451 29.762 -0.422 0.000 1.397 196 H HN 0.130 nan 8.280 nan 0.000 0.516 197 F N 2.530 122.403 119.950 -0.127 0.000 2.065 197 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 197 F C 1.853 177.574 175.800 -0.131 0.000 1.112 197 F CA 1.715 59.663 58.000 -0.086 0.000 1.212 197 F CB -0.167 38.954 39.000 0.202 0.000 0.975 197 F HN -0.032 nan 8.300 nan 0.000 0.476 198 D N 0.386 120.860 120.400 0.123 0.000 2.182 198 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 198 D C 2.046 178.248 176.300 -0.163 0.000 0.986 198 D CA 1.473 55.475 54.000 0.004 0.000 0.847 198 D CB -0.507 40.315 40.800 0.036 0.000 0.942 198 D HN 0.396 nan 8.370 nan 0.000 0.467 199 A N -0.552 122.124 122.820 -0.239 0.000 2.251 199 A HA 0.438 4.758 4.320 -0.000 0.000 0.209 199 A C 1.654 179.023 177.584 -0.358 0.000 1.187 199 A CA 0.817 52.693 52.037 -0.268 0.000 0.823 199 A CB -0.263 18.565 19.000 -0.286 0.000 0.846 199 A HN 0.212 nan 8.150 nan 0.000 0.486 200 G N -0.142 108.345 108.800 -0.522 0.000 2.198 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 200 G C -0.220 174.190 174.900 -0.816 0.000 1.025 200 G CA 0.405 45.128 45.100 -0.627 0.000 0.769 200 G HN 0.650 nan 8.290 nan 0.000 0.507 201 E N -0.167 119.430 120.200 -1.004 0.000 1.986 201 E HA 0.499 4.849 4.350 -0.000 0.000 0.264 201 E C -0.510 175.735 176.600 -0.590 0.000 1.023 201 E CA -0.443 55.396 56.400 -0.935 0.000 0.834 201 E CB 0.351 29.080 29.700 -1.617 0.000 1.111 201 E HN 0.280 nan 8.360 nan 0.000 0.417 202 F N 1.055 121.176 119.950 0.285 0.000 2.469 202 F HA 0.437 4.964 4.527 -0.000 0.000 0.332 202 F C 0.594 176.577 175.800 0.305 0.000 1.103 202 F CA -1.283 56.879 58.000 0.271 0.000 0.979 202 F CB 1.316 40.417 39.000 0.167 0.000 1.137 202 F HN 0.275 nan 8.300 nan 0.000 0.463 203 A N 4.768 127.806 122.820 0.363 0.000 2.492 203 A HA 0.331 4.651 4.320 -0.000 0.000 0.254 203 A C -1.635 175.969 177.584 0.033 0.000 1.091 203 A CA -0.901 51.199 52.037 0.106 0.000 0.768 203 A CB -0.200 18.794 19.000 -0.009 0.000 1.028 203 A HN 0.592 nan 8.150 nan 0.000 0.498 204 P HA 0.036 nan 4.420 nan 0.000 0.240 204 P C 0.073 177.296 177.300 -0.128 0.000 1.190 204 P CA 0.980 64.054 63.100 -0.044 0.000 0.781 204 P CB 0.184 31.870 31.700 -0.023 0.000 0.931 205 S N -2.350 113.233 115.700 -0.194 0.000 2.567 205 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 205 S C 0.099 174.529 174.600 -0.282 0.000 1.152 205 S CA -0.638 57.420 58.200 -0.236 0.000 0.835 205 S CB -0.157 62.985 63.200 -0.097 0.000 1.115 205 S HN -0.235 nan 8.310 nan 0.000 0.459 206 F N 1.912 121.839 119.950 -0.037 0.000 2.325 206 F HA 0.077 4.603 4.527 -0.000 0.000 0.299 206 F C 2.613 178.390 175.800 -0.040 0.000 1.090 206 F CA 1.306 59.285 58.000 -0.035 0.000 1.392 206 F CB -0.039 38.936 39.000 -0.041 0.000 1.053 206 F HN 0.827 nan 8.300 nan 0.000 0.521 207 E N 0.879 121.139 120.200 0.100 0.000 2.481 207 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 207 E C 0.699 177.289 176.600 -0.016 0.000 1.047 207 E CA 0.497 56.920 56.400 0.039 0.000 0.867 207 E CB -0.790 28.924 29.700 0.023 0.000 0.858 207 E HN 0.335 nan 8.360 nan 0.000 0.513 208 S N 0.974 116.643 115.700 -0.052 0.000 2.584 208 S HA 0.059 4.529 4.470 -0.000 0.000 0.270 208 S C 0.948 175.467 174.600 -0.135 0.000 1.346 208 S CA -0.551 57.587 58.200 -0.103 0.000 1.018 208 S CB 1.353 64.469 63.200 -0.139 0.000 0.899 208 S HN -0.043 nan 8.310 nan 0.000 0.542 209 E N 1.604 121.699 120.200 -0.174 0.000 2.153 209 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 209 E C 1.796 178.182 176.600 -0.357 0.000 0.988 209 E CA 1.369 57.640 56.400 -0.215 0.000 0.811 209 E CB -0.456 29.121 29.700 -0.206 0.000 0.746 209 E HN 0.819 nan 8.360 nan 0.000 0.466 210 E N 1.046 120.946 120.200 -0.500 0.000 2.077 210 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 210 E C 1.980 178.331 176.600 -0.415 0.000 0.989 210 E CA 1.333 57.236 56.400 -0.829 0.000 0.800 210 E CB -0.336 28.904 29.700 -0.767 0.000 0.746 210 E HN 0.275 nan 8.360 nan 0.000 0.452 211 A N 1.014 123.712 122.820 -0.203 0.000 1.902 211 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 211 A C 2.150 179.708 177.584 -0.044 0.000 1.181 211 A CA 1.766 53.763 52.037 -0.066 0.000 0.623 211 A CB -0.517 18.472 19.000 -0.018 0.000 0.818 211 A HN 0.147 nan 8.150 nan 0.000 0.443 212 R N 0.078 120.531 120.500 -0.079 0.000 2.103 212 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 212 R C 1.594 177.872 176.300 -0.037 0.000 1.142 212 R CA 1.912 57.984 56.100 -0.047 0.000 0.960 212 R CB -0.225 30.038 30.300 -0.062 0.000 0.858 212 R HN 0.478 nan 8.270 nan 0.000 0.439 213 K N -1.023 119.320 120.400 -0.096 0.000 2.525 213 K HA 0.059 4.379 4.320 -0.000 0.000 0.192 213 K C 0.631 177.301 176.600 0.118 0.000 1.029 213 K CA 0.592 56.868 56.287 -0.017 0.000 1.029 213 K CB 0.501 32.929 32.500 -0.119 0.000 0.814 213 K HN 0.534 nan 8.250 nan 0.000 0.503 214 G N 1.032 109.886 108.800 0.091 0.000 2.132 214 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 214 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 214 G C -0.355 174.646 174.900 0.169 0.000 1.000 214 G CA -0.463 44.728 45.100 0.152 0.000 0.693 214 G HN 0.115 nan 8.290 nan 0.000 0.515 215 W N -0.467 120.651 121.300 -0.304 0.000 2.034 215 W HA 0.571 5.231 4.660 -0.000 0.000 0.357 215 W C 1.550 178.019 176.519 -0.084 0.000 1.326 215 W CA -0.948 56.119 57.345 -0.465 0.000 1.318 215 W CB -0.175 29.060 29.460 -0.375 0.000 1.193 215 W HN 0.456 nan 8.180 nan 0.000 0.620 216 C N 3.088 122.517 119.300 0.215 0.000 2.657 216 C HA 0.130 4.590 4.460 -0.000 0.000 0.420 216 C C 1.428 176.663 174.990 0.409 0.000 1.323 216 C CA -0.288 58.943 59.018 0.354 0.000 1.894 216 C CB -0.984 27.019 27.740 0.439 0.000 2.681 216 C HN 0.558 nan 8.230 nan 0.000 0.613 217 L N 5.149 126.579 121.223 0.346 0.000 2.653 217 L HA 0.100 4.440 4.340 -0.000 0.000 0.231 217 L C 1.431 178.440 176.870 0.233 0.000 1.153 217 L CA 0.074 55.047 54.840 0.222 0.000 0.933 217 L CB -0.772 41.375 42.059 0.147 0.000 1.175 217 L HN 0.905 nan 8.230 nan 0.000 0.473 218 Y N 1.547 122.009 120.300 0.270 0.000 2.165 218 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 218 Y C 2.522 178.398 175.900 -0.040 0.000 1.155 218 Y CA 2.128 60.313 58.100 0.142 0.000 1.164 218 Y CB 0.227 38.831 38.460 0.241 0.000 0.978 218 Y HN 0.282 nan 8.280 nan 0.000 0.513 219 E N -0.571 119.604 120.200 -0.041 0.000 2.268 219 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 219 E C 1.121 177.640 176.600 -0.135 0.000 0.995 219 E CA 0.569 56.874 56.400 -0.159 0.000 0.836 219 E CB -0.088 29.549 29.700 -0.105 0.000 0.763 219 E HN 0.367 nan 8.360 nan 0.000 0.491 220 L N -0.298 120.861 121.223 -0.107 0.000 2.629 220 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 220 L C 1.239 178.122 176.870 0.021 0.000 1.151 220 L CA 1.131 55.917 54.840 -0.090 0.000 0.924 220 L CB 0.445 42.304 42.059 -0.333 0.000 1.137 220 L HN 0.313 nan 8.230 nan 0.000 0.457 221 G N -2.023 106.709 108.800 -0.114 0.000 2.184 221 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.206 221 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.206 221 G C 0.522 175.338 174.900 -0.141 0.000 0.995 221 G CA -0.087 44.932 45.100 -0.134 0.000 0.651 221 G HN 0.301 nan 8.290 nan 0.000 0.511 222 C N 1.970 121.213 119.300 -0.095 0.000 2.590 222 C HA 0.491 4.951 4.460 -0.000 0.000 0.411 222 C C 1.561 176.562 174.990 0.017 0.000 1.420 222 C CA 0.353 59.380 59.018 0.016 0.000 1.643 222 C CB 0.154 27.978 27.740 0.141 0.000 2.528 222 C HN 0.344 nan 8.230 nan 0.000 0.606 223 K N 4.206 124.636 120.400 0.050 0.000 2.410 223 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 223 K C 1.864 178.514 176.600 0.084 0.000 1.023 223 K CA 0.669 56.989 56.287 0.056 0.000 1.149 223 K CB -0.365 32.166 32.500 0.052 0.000 0.859 223 K HN 0.992 nan 8.250 nan 0.000 0.514 224 G N 2.920 111.800 108.800 0.134 0.000 2.505 224 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G C -1.061 173.904 174.900 0.107 0.000 1.145 224 G CA 0.623 45.826 45.100 0.172 0.000 0.761 224 G HN 0.283 nan 8.290 nan 0.000 0.571 225 P HA 0.015 nan 4.420 nan 0.000 0.225 225 P C 1.410 178.696 177.300 -0.022 0.000 1.148 225 P CA 1.326 64.318 63.100 -0.181 0.000 0.779 225 P CB 0.022 31.509 31.700 -0.354 0.000 0.780 226 V N -6.501 113.428 119.914 0.025 0.000 3.176 226 V HA 0.334 4.454 4.120 -0.000 0.000 0.332 226 V C 0.069 176.186 176.094 0.037 0.000 1.414 226 V CA -0.116 62.203 62.300 0.032 0.000 1.133 226 V CB -0.436 31.409 31.823 0.036 0.000 1.088 226 V HN -0.181 nan 8.190 nan 0.000 0.473 227 T N 3.917 118.501 114.554 0.050 0.000 2.824 227 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 227 T C -0.406 174.342 174.700 0.080 0.000 0.993 227 T CA -0.264 61.868 62.100 0.053 0.000 0.967 227 T CB 1.696 70.589 68.868 0.041 0.000 0.960 227 T HN 0.132 nan 8.240 nan 0.000 0.441 228 M N 3.802 123.473 119.600 0.118 0.000 2.129 228 M HA 0.504 4.984 4.480 -0.000 0.000 0.348 228 M C 0.079 176.534 176.300 0.260 0.000 1.116 228 M CA -0.354 55.048 55.300 0.171 0.000 1.022 228 M CB 0.076 32.807 32.600 0.218 0.000 1.599 228 M HN 0.730 nan 8.290 nan 0.000 0.449 229 N N 1.490 120.249 118.700 0.098 0.000 3.348 229 N HA 0.220 4.960 4.740 -0.000 0.000 0.233 229 N C -0.867 174.531 175.510 -0.188 0.000 1.440 229 N CA -0.508 52.514 53.050 -0.046 0.000 0.887 229 N CB 1.648 40.168 38.487 0.054 0.000 1.410 229 N HN 0.783 nan 8.380 nan 0.000 0.502 230 N N -0.153 118.364 118.700 -0.305 0.000 2.321 230 N HA 0.180 4.920 4.740 -0.000 0.000 0.242 230 N C 0.418 175.674 175.510 -0.422 0.000 1.141 230 N CA -0.433 52.422 53.050 -0.324 0.000 0.864 230 N CB 0.078 38.390 38.487 -0.292 0.000 1.100 230 N HN 0.315 nan 8.380 nan 0.000 0.510 231 C N 1.080 120.146 119.300 -0.391 0.000 2.398 231 C HA -0.048 4.411 4.460 -0.000 0.000 0.276 231 C C -0.197 174.274 174.990 -0.865 0.000 1.222 231 C CA 0.747 59.490 59.018 -0.459 0.000 1.746 231 C CB -1.385 26.341 27.740 -0.024 0.000 2.039 231 C HN 0.455 nan 8.230 nan 0.000 0.470 232 P HA -0.081 nan 4.420 nan 0.000 0.223 232 P C 1.517 178.410 177.300 -0.678 0.000 1.151 232 P CA 1.306 63.559 63.100 -1.411 0.000 0.787 232 P CB -0.143 30.908 31.700 -1.082 0.000 0.788 233 K N -0.203 119.885 120.400 -0.520 0.000 2.029 233 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 233 K C 1.663 178.032 176.600 -0.384 0.000 1.042 233 K CA 1.092 57.160 56.287 -0.365 0.000 0.949 233 K CB -0.174 32.142 32.500 -0.306 0.000 0.740 233 K HN -0.092 nan 8.250 nan 0.000 0.442 234 I N 1.594 121.868 120.570 -0.494 0.000 2.703 234 I HA -0.020 4.150 4.170 -0.000 0.000 0.259 234 I C 0.433 176.260 176.117 -0.483 0.000 1.151 234 I CA 0.749 61.706 61.300 -0.570 0.000 1.470 234 I CB -0.889 36.636 38.000 -0.792 0.000 1.112 234 I HN 0.290 nan 8.210 nan 0.000 0.437 235 K N -0.431 119.668 120.400 -0.501 0.000 1.016 235 K HA -0.233 4.087 4.320 -0.000 0.000 0.786 235 K C -0.859 175.430 176.600 -0.518 0.000 1.947 235 K CA 0.764 56.851 56.287 -0.333 0.000 1.330 235 K CB -0.911 31.536 32.500 -0.088 0.000 2.468 235 K HN -0.035 nan 8.250 nan 0.000 0.366 236 F N 0.540 120.481 119.950 -0.015 0.000 2.508 236 F HA 0.278 4.805 4.527 -0.000 0.000 0.325 236 F C 0.666 176.441 175.800 -0.041 0.000 1.090 236 F CA -0.372 57.617 58.000 -0.019 0.000 0.945 236 F CB 1.649 40.663 39.000 0.024 0.000 1.156 236 F HN 0.667 nan 8.300 nan 0.000 0.463 237 N N 1.137 119.896 118.700 0.099 0.000 2.693 237 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 237 N C -0.256 175.184 175.510 -0.116 0.000 1.119 237 N CA 0.857 53.911 53.050 0.006 0.000 0.717 237 N CB -1.224 37.300 38.487 0.062 0.000 1.071 237 N HN 0.638 nan 8.380 nan 0.000 0.555 238 Q N -3.936 115.742 119.800 -0.204 0.000 2.481 238 Q HA -0.228 4.112 4.340 -0.000 0.000 0.258 238 Q C 0.813 176.724 176.000 -0.148 0.000 0.961 238 Q CA 1.873 57.497 55.803 -0.298 0.000 1.121 238 Q CB -2.229 26.160 28.738 -0.582 0.000 1.503 238 Q HN 0.675 nan 8.270 nan 0.000 0.544 239 T N -3.367 111.156 114.554 -0.051 0.000 3.172 239 T HA 0.233 4.582 4.350 -0.000 0.000 0.261 239 T C -0.474 174.271 174.700 0.075 0.000 0.854 239 T CA 0.567 62.669 62.100 0.004 0.000 0.848 239 T CB 0.270 69.138 68.868 -0.001 0.000 1.267 239 T HN 0.239 nan 8.240 nan 0.000 0.581 240 N N 0.181 118.969 118.700 0.146 0.000 3.020 240 N HA 0.581 5.321 4.740 -0.000 0.000 0.248 240 N C -2.156 173.605 175.510 0.418 0.000 1.480 240 N CA -0.411 52.770 53.050 0.217 0.000 0.874 240 N CB 1.769 40.325 38.487 0.115 0.000 1.433 240 N HN 0.331 nan 8.380 nan 0.000 0.530 241 W N -0.329 121.045 121.300 0.123 0.000 3.066 241 W HA 0.448 5.108 4.660 -0.000 0.000 0.330 241 W C -2.591 173.986 176.519 0.096 0.000 1.253 241 W CA -1.038 56.420 57.345 0.189 0.000 1.187 241 W CB -0.444 29.154 29.460 0.230 0.000 1.434 241 W HN 0.326 nan 8.180 nan 0.000 0.572 242 P HA -0.258 nan 4.420 nan 0.000 0.215 242 P C 1.812 178.810 177.300 -0.502 0.000 1.163 242 P CA 3.514 66.482 63.100 -0.220 0.000 0.894 242 P CB 0.011 31.676 31.700 -0.058 0.000 0.791 243 V N -1.706 117.515 119.914 -1.155 0.000 2.871 243 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 243 V C 1.435 177.133 176.094 -0.661 0.000 1.082 243 V CA 1.879 63.729 62.300 -0.751 0.000 1.105 243 V CB -1.187 30.334 31.823 -0.504 0.000 0.713 243 V HN -0.070 nan 8.190 nan 0.000 0.473 244 D N 1.462 121.278 120.400 -0.973 0.000 2.310 244 D HA 0.065 4.705 4.640 -0.000 0.000 0.212 244 D C 1.918 178.098 176.300 -0.200 0.000 0.965 244 D CA 1.478 55.246 54.000 -0.386 0.000 0.879 244 D CB -0.040 40.615 40.800 -0.240 0.000 0.921 244 D HN 0.645 nan 8.370 nan 0.000 0.510 245 A N -0.587 122.106 122.820 -0.212 0.000 2.278 245 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 245 A C 1.729 179.291 177.584 -0.036 0.000 1.213 245 A CA 0.841 52.824 52.037 -0.092 0.000 0.840 245 A CB -0.191 18.759 19.000 -0.083 0.000 0.866 245 A HN 0.206 nan 8.150 nan 0.000 0.489 246 G N -1.440 107.336 108.800 -0.040 0.000 2.157 246 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.248 246 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.248 246 G C 0.066 175.061 174.900 0.158 0.000 0.979 246 G CA 0.372 45.510 45.100 0.063 0.000 0.650 246 G HN 0.822 nan 8.290 nan 0.000 0.529 247 H N 1.327 120.398 119.070 0.000 0.000 2.524 247 H HA 0.504 5.060 4.556 -0.000 0.000 0.353 247 H C -2.415 172.938 175.328 0.042 0.000 1.136 247 H CA -1.454 54.633 56.048 0.065 0.000 1.193 247 H CB 2.719 32.442 29.762 -0.065 0.000 1.558 247 H HN 0.113 nan 8.280 nan 0.000 0.515 248 P HA -0.069 nan 4.420 nan 0.000 0.269 248 P C 0.217 177.604 177.300 0.144 0.000 1.215 248 P CA -0.153 62.979 63.100 0.053 0.000 0.780 248 P CB 0.671 32.355 31.700 -0.027 0.000 0.898 249 C N 4.177 123.535 119.300 0.098 0.000 2.611 249 C HA 0.095 4.555 4.460 -0.000 0.000 0.416 249 C C 2.022 177.009 174.990 -0.006 0.000 1.366 249 C CA -0.124 58.940 59.018 0.076 0.000 1.761 249 C CB -2.009 25.821 27.740 0.151 0.000 2.619 249 C HN 0.608 nan 8.230 nan 0.000 0.606 250 I N 3.358 123.853 120.570 -0.125 0.000 3.976 250 I HA 0.396 4.566 4.170 -0.000 0.000 0.337 250 I C 1.234 177.273 176.117 -0.130 0.000 1.359 250 I CA 0.491 61.675 61.300 -0.194 0.000 1.098 250 I CB -0.501 37.086 38.000 -0.689 0.000 1.027 250 I HN 0.926 nan 8.210 nan 0.000 0.394 251 G N 2.268 110.948 108.800 -0.201 0.000 2.149 251 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 251 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 251 G C 0.718 175.213 174.900 -0.675 0.000 1.018 251 G CA 0.182 45.145 45.100 -0.229 0.000 0.728 251 G HN 0.805 nan 8.290 nan 0.000 0.508 252 C N -0.136 118.610 119.300 -0.924 0.000 2.539 252 C HA 0.507 4.967 4.460 -0.000 0.000 0.271 252 C C 2.477 176.980 174.990 -0.812 0.000 1.412 252 C CA 1.069 59.056 59.018 -1.719 0.000 1.729 252 C CB -0.996 26.126 27.740 -1.030 0.000 1.739 252 C HN 1.165 nan 8.230 nan 0.000 0.570 253 S N -0.734 114.774 115.700 -0.320 0.000 2.597 253 S HA 0.243 4.713 4.470 -0.000 0.000 0.224 253 S C 0.007 174.692 174.600 0.142 0.000 0.955 253 S CA -0.065 58.143 58.200 0.012 0.000 0.933 253 S CB -0.255 63.071 63.200 0.209 0.000 0.788 253 S HN 0.670 nan 8.310 nan 0.000 0.488 254 E N 2.934 123.155 120.200 0.036 0.000 2.202 254 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 254 E C -2.858 173.812 176.600 0.117 0.000 0.951 254 E CA -2.761 53.676 56.400 0.062 0.000 0.813 254 E CB 1.017 30.723 29.700 0.010 0.000 1.151 254 E HN 0.142 nan 8.360 nan 0.000 0.398 255 P HA 0.009 nan 4.420 nan 0.000 0.268 255 P C -0.364 176.937 177.300 0.003 0.000 1.205 255 P CA 0.121 63.003 63.100 -0.364 0.000 0.771 255 P CB 0.390 31.572 31.700 -0.862 0.000 0.858 256 D N 0.462 120.942 120.400 0.132 0.000 2.911 256 D HA -0.228 4.412 4.640 -0.000 0.000 0.227 256 D C 0.784 177.142 176.300 0.096 0.000 1.164 256 D CA 0.877 54.943 54.000 0.109 0.000 0.782 256 D CB -1.802 39.019 40.800 0.035 0.000 1.094 256 D HN 0.563 nan 8.370 nan 0.000 0.425 257 F N -1.995 117.950 119.950 -0.009 0.000 2.293 257 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 257 F C 2.140 177.884 175.800 -0.094 0.000 1.086 257 F CA 0.422 58.361 58.000 -0.101 0.000 1.375 257 F CB -0.901 37.989 39.000 -0.182 0.000 1.045 257 F HN 0.037 nan 8.300 nan 0.000 0.516 258 W N 1.555 122.500 121.300 -0.592 0.000 2.350 258 W HA -0.160 4.500 4.660 -0.000 0.000 0.289 258 W C 1.855 178.217 176.519 -0.261 0.000 1.215 258 W CA 1.306 58.395 57.345 -0.427 0.000 1.236 258 W CB -0.285 28.922 29.460 -0.421 0.000 1.130 258 W HN 0.110 nan 8.180 nan 0.000 0.541 259 D N -1.246 119.168 120.400 0.022 0.000 2.379 259 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 259 D C 2.147 178.420 176.300 -0.044 0.000 1.006 259 D CA 1.029 55.015 54.000 -0.022 0.000 0.893 259 D CB -0.352 40.449 40.800 0.001 0.000 1.019 259 D HN 0.095 nan 8.370 nan 0.000 0.503 260 A N 0.797 123.610 122.820 -0.012 0.000 1.968 260 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 260 A C 1.900 179.475 177.584 -0.015 0.000 1.169 260 A CA 0.959 52.993 52.037 -0.005 0.000 0.638 260 A CB -0.104 18.909 19.000 0.022 0.000 0.812 260 A HN 0.055 nan 8.150 nan 0.000 0.446 261 M N 0.623 120.217 119.600 -0.010 0.000 2.371 261 M HA 0.089 4.569 4.480 -0.000 0.000 0.246 261 M C 0.501 176.688 176.300 -0.188 0.000 1.103 261 M CA 0.523 55.830 55.300 0.011 0.000 1.010 261 M CB -0.914 31.833 32.600 0.245 0.000 1.457 261 M HN 0.440 nan 8.290 nan 0.000 0.486 262 T N -0.193 114.145 114.554 -0.359 0.000 2.922 262 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 262 T C -2.513 172.051 174.700 -0.228 0.000 1.005 262 T CA -1.590 60.200 62.100 -0.516 0.000 1.061 262 T CB 0.698 69.210 68.868 -0.594 0.000 1.007 262 T HN -0.012 nan 8.240 nan 0.000 0.502 263 P HA 0.201 nan 4.420 nan 0.000 0.268 263 P C 0.093 177.327 177.300 -0.110 0.000 1.204 263 P CA -0.441 62.575 63.100 -0.139 0.000 0.768 263 P CB 0.157 31.856 31.700 -0.001 0.000 0.842 264 F N 0.453 120.392 119.950 -0.019 0.000 2.269 264 F HA -0.091 4.435 4.527 -0.000 0.000 0.301 264 F C 1.377 176.972 175.800 -0.342 0.000 1.082 264 F CA 1.282 59.160 58.000 -0.203 0.000 1.360 264 F CB -0.808 38.008 39.000 -0.305 0.000 1.041 264 F HN 0.401 nan 8.300 nan 0.000 0.512 265 Y N -0.435 119.985 120.300 0.200 0.000 2.532 265 Y HA 0.260 4.810 4.550 -0.000 0.000 0.283 265 Y C 0.353 176.262 175.900 0.016 0.000 1.181 265 Y CA -0.321 57.849 58.100 0.116 0.000 1.256 265 Y CB -0.531 38.020 38.460 0.152 0.000 1.112 265 Y HN 0.004 nan 8.280 nan 0.000 0.521 266 Q N 0.069 119.903 119.800 0.057 0.000 2.377 266 Q HA 0.428 4.768 4.340 -0.000 0.000 0.271 266 Q C -0.895 175.028 176.000 -0.128 0.000 1.077 266 Q CA -0.686 55.099 55.803 -0.029 0.000 0.820 266 Q CB 2.326 31.055 28.738 -0.016 0.000 1.347 266 Q HN 0.310 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.572 118.700 -0.214 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.886 53.050 -0.273 0.000 0.885 267 N CB 0.000 38.024 38.487 -0.771 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667