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 2it3_1_A DATA FIRST_RESID 4 DATA SEQUENCE YXRFTENFER AKKEALXSLE IALRKGEVDE DIIPLLKKIN SIENYFTTSS DATA SEQUENCE CSGRISVXEX PHFGDKVNAK WLGKWHREVS LYEVLEAIKK HRSGQLWFLV DATA SEQUENCE RSPILHVGAK TLEDAVKLVN LAVSCGFKYS NIKSISNKKL IVEIRSTERX DATA SEQUENCE DVLLGENGEI FVGEEYLNKI VEIANDQXRR FKEKLKRLES KINALNR 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.811 175.900 -0.148 0.000 1.272 4 Y CA 0.000 58.027 58.100 -0.122 0.000 1.940 4 Y CB 0.000 38.403 38.460 -0.096 0.000 1.050 7 F N 0.492 120.395 119.950 -0.077 0.000 2.365 7 F HA 0.150 4.677 4.527 -0.001 0.000 0.300 7 F C 1.501 177.314 175.800 0.022 0.000 1.090 7 F CA 1.264 59.266 58.000 0.004 0.000 1.408 7 F CB -0.745 38.276 39.000 0.036 0.000 1.060 7 F HN -0.225 nan 8.300 nan 0.000 0.534 8 T N 0.022 114.148 114.554 -0.714 0.000 2.812 8 T HA -0.142 4.207 4.350 -0.001 0.000 0.264 8 T C 1.777 176.359 174.700 -0.197 0.000 1.042 8 T CA 1.327 63.134 62.100 -0.488 0.000 1.140 8 T CB -0.319 68.039 68.868 -0.850 0.000 0.870 8 T HN 0.276 nan 8.240 nan 0.000 0.445 9 E N 1.629 121.636 120.200 -0.322 0.000 2.118 9 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 9 E C 1.832 178.452 176.600 0.034 0.000 0.992 9 E CA 1.006 57.367 56.400 -0.064 0.000 0.804 9 E CB -0.265 29.390 29.700 -0.076 0.000 0.741 9 E HN 0.378 nan 8.360 nan 0.000 0.458 10 N N -0.638 118.087 118.700 0.042 0.000 2.336 10 N HA -0.038 4.701 4.740 -0.001 0.000 0.189 10 N C 1.291 176.865 175.510 0.107 0.000 1.113 10 N CA -0.033 53.059 53.050 0.070 0.000 0.858 10 N CB -0.282 38.245 38.487 0.067 0.000 0.970 10 N HN 0.025 nan 8.380 nan 0.000 0.471 11 F N 1.534 121.514 119.950 0.050 0.000 2.091 11 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 11 F C 2.334 178.135 175.800 0.002 0.000 1.103 11 F CA 1.608 59.665 58.000 0.095 0.000 1.228 11 F CB -0.199 38.877 39.000 0.127 0.000 0.984 11 F HN 0.094 nan 8.300 nan 0.000 0.477 12 E N 0.773 121.002 120.200 0.049 0.000 2.049 12 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 12 E C 2.492 178.969 176.600 -0.205 0.000 1.007 12 E CA 1.630 57.987 56.400 -0.071 0.000 0.809 12 E CB -0.548 29.174 29.700 0.036 0.000 0.749 12 E HN 0.452 nan 8.360 nan 0.000 0.450 13 R N -0.217 120.196 120.500 -0.145 0.000 2.081 13 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 13 R C 2.261 178.398 176.300 -0.271 0.000 1.131 13 R CA 1.328 57.333 56.100 -0.160 0.000 0.960 13 R CB -0.235 30.011 30.300 -0.090 0.000 0.856 13 R HN 0.161 nan 8.270 nan 0.000 0.436 14 A N 1.210 123.820 122.820 -0.349 0.000 1.877 14 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 14 A C 2.079 179.069 177.584 -0.990 0.000 1.186 14 A CA 1.670 53.386 52.037 -0.535 0.000 0.620 14 A CB -0.456 18.303 19.000 -0.401 0.000 0.822 14 A HN 0.364 nan 8.150 nan 0.000 0.443 15 K N -0.126 119.560 120.400 -1.191 0.000 2.097 15 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 15 K C 2.158 178.415 176.600 -0.571 0.000 1.049 15 K CA 1.765 57.371 56.287 -1.135 0.000 0.933 15 K CB -0.170 31.807 32.500 -0.870 0.000 0.717 15 K HN 0.452 nan 8.250 nan 0.000 0.442 16 K N 0.850 121.005 120.400 -0.407 0.000 2.009 16 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 16 K C 1.813 178.282 176.600 -0.219 0.000 1.049 16 K CA 2.056 58.199 56.287 -0.240 0.000 0.929 16 K CB -0.012 32.382 32.500 -0.177 0.000 0.714 16 K HN 0.220 nan 8.250 nan 0.000 0.440 17 E N -0.145 119.907 120.200 -0.247 0.000 2.058 17 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 17 E C 1.989 178.480 176.600 -0.181 0.000 0.997 17 E CA 1.173 57.461 56.400 -0.187 0.000 0.801 17 E CB -0.161 29.432 29.700 -0.177 0.000 0.746 17 E HN 0.444 nan 8.360 nan 0.000 0.450 18 A N 1.290 123.943 122.820 -0.279 0.000 1.902 18 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 18 A C 1.450 178.984 177.584 -0.084 0.000 1.181 18 A CA 0.800 52.737 52.037 -0.167 0.000 0.623 18 A CB -0.643 18.221 19.000 -0.225 0.000 0.818 18 A HN 0.075 nan 8.150 nan 0.000 0.443 22 L N 3.176 124.389 121.223 -0.016 0.000 2.109 22 L HA 0.317 4.656 4.340 -0.001 0.000 0.207 22 L C 2.070 178.932 176.870 -0.012 0.000 1.086 22 L CA 2.788 57.624 54.840 -0.007 0.000 0.760 22 L CB -0.528 41.536 42.059 0.009 0.000 0.910 22 L HN 0.453 nan 8.230 nan 0.000 0.437 23 E N 0.141 120.331 120.200 -0.016 0.000 2.110 23 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 23 E C 2.064 178.653 176.600 -0.018 0.000 0.988 23 E CA 1.823 58.214 56.400 -0.016 0.000 0.804 23 E CB -0.385 29.305 29.700 -0.018 0.000 0.745 23 E HN 0.621 nan 8.360 nan 0.000 0.458 24 I N 0.288 120.845 120.570 -0.022 0.000 2.226 24 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 24 I C 2.361 178.464 176.117 -0.023 0.000 1.100 24 I CA 1.088 62.375 61.300 -0.023 0.000 1.374 24 I CB -0.488 37.497 38.000 -0.026 0.000 1.057 24 I HN 0.187 nan 8.210 nan 0.000 0.413 25 A N 0.933 123.739 122.820 -0.024 0.000 1.933 25 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 25 A C 2.297 179.865 177.584 -0.027 0.000 1.175 25 A CA 1.385 53.406 52.037 -0.027 0.000 0.628 25 A CB -0.746 18.237 19.000 -0.027 0.000 0.814 25 A HN 0.384 nan 8.150 nan 0.000 0.444 26 L N -1.450 119.760 121.223 -0.021 0.000 2.072 26 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 26 L C 2.742 179.601 176.870 -0.019 0.000 1.079 26 L CA 1.423 56.251 54.840 -0.020 0.000 0.752 26 L CB -0.398 41.653 42.059 -0.014 0.000 0.906 26 L HN 0.392 nan 8.230 nan 0.000 0.436 27 R N 0.763 121.252 120.500 -0.018 0.000 2.152 27 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 27 R C 1.403 177.693 176.300 -0.018 0.000 1.117 27 R CA 1.123 57.213 56.100 -0.016 0.000 0.981 27 R CB 0.149 30.439 30.300 -0.016 0.000 0.870 27 R HN 0.299 nan 8.270 nan 0.000 0.451 28 K N -0.898 119.489 120.400 -0.022 0.000 2.397 28 K HA 0.156 4.476 4.320 -0.001 0.000 0.202 28 K C 0.365 176.948 176.600 -0.027 0.000 1.022 28 K CA 0.449 56.722 56.287 -0.024 0.000 1.141 28 K CB 1.063 33.548 32.500 -0.026 0.000 0.857 28 K HN 0.298 nan 8.250 nan 0.000 0.514 29 G N 2.695 111.479 108.800 -0.027 0.000 2.341 29 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.292 29 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.292 29 G C -0.062 174.812 174.900 -0.044 0.000 1.021 29 G CA 0.363 45.444 45.100 -0.032 0.000 0.905 29 G HN 0.519 nan 8.290 nan 0.000 0.508 30 E N -0.971 119.201 120.200 -0.047 0.000 2.609 30 E HA 0.333 4.682 4.350 -0.001 0.000 0.208 30 E C -0.133 176.426 176.600 -0.069 0.000 1.013 30 E CA -0.229 56.135 56.400 -0.060 0.000 1.093 30 E CB 1.229 30.897 29.700 -0.053 0.000 1.129 30 E HN 0.270 nan 8.360 nan 0.000 0.450 31 V N 1.819 121.692 119.914 -0.068 0.000 2.483 31 V HA 0.086 4.206 4.120 -0.001 0.000 0.297 31 V C -0.252 175.789 176.094 -0.088 0.000 1.027 31 V CA -1.135 61.123 62.300 -0.069 0.000 0.855 31 V CB 1.945 33.742 31.823 -0.044 0.000 0.995 31 V HN 0.164 nan 8.190 nan 0.000 0.424 32 D N 4.293 124.620 120.400 -0.121 0.000 2.570 32 D HA -0.036 4.604 4.640 -0.001 0.000 0.243 32 D C 1.068 177.322 176.300 -0.077 0.000 1.171 32 D CA 0.347 54.258 54.000 -0.147 0.000 0.879 32 D CB 1.175 41.873 40.800 -0.169 0.000 1.143 32 D HN 0.630 nan 8.370 nan 0.000 0.511 33 E N 1.820 121.983 120.200 -0.062 0.000 2.114 33 E HA -0.215 4.134 4.350 -0.001 0.000 0.199 33 E C 1.157 177.752 176.600 -0.008 0.000 1.008 33 E CA 1.187 57.571 56.400 -0.027 0.000 0.810 33 E CB -0.023 29.667 29.700 -0.016 0.000 0.739 33 E HN 0.436 nan 8.360 nan 0.000 0.456 34 D N -0.069 120.332 120.400 0.001 0.000 2.265 34 D HA -0.120 4.520 4.640 -0.001 0.000 0.208 34 D C 1.541 177.850 176.300 0.016 0.000 0.977 34 D CA 1.080 55.093 54.000 0.023 0.000 0.871 34 D CB -0.075 40.754 40.800 0.048 0.000 0.925 34 D HN 0.497 nan 8.370 nan 0.000 0.485 35 I N -3.281 117.288 120.570 -0.002 0.000 4.025 35 I HA 0.249 4.419 4.170 -0.001 0.000 0.336 35 I C 1.349 177.457 176.117 -0.014 0.000 1.390 35 I CA -0.203 61.092 61.300 -0.009 0.000 1.099 35 I CB 0.133 38.121 38.000 -0.021 0.000 1.049 35 I HN -0.165 nan 8.210 nan 0.000 0.394 36 I N 2.275 122.839 120.570 -0.011 0.000 2.179 36 I HA -0.105 4.064 4.170 -0.001 0.000 0.242 36 I C -0.189 175.926 176.117 -0.004 0.000 1.088 36 I CA 1.722 63.017 61.300 -0.009 0.000 1.357 36 I CB -1.503 36.492 38.000 -0.009 0.000 1.051 36 I HN 0.238 nan 8.210 nan 0.000 0.409 37 P HA -0.187 nan 4.420 nan 0.000 0.214 37 P C 1.849 179.148 177.300 -0.001 0.000 1.163 37 P CA 1.089 64.191 63.100 0.003 0.000 0.883 37 P CB -0.037 31.667 31.700 0.006 0.000 0.788 38 L N -0.619 120.599 121.223 -0.008 0.000 2.021 38 L HA -0.208 4.132 4.340 -0.001 0.000 0.215 38 L C 2.169 179.023 176.870 -0.027 0.000 1.074 38 L CA 1.906 56.733 54.840 -0.023 0.000 0.760 38 L CB -1.528 40.510 42.059 -0.035 0.000 0.889 38 L HN -0.103 nan 8.230 nan 0.000 0.433 39 L N -0.942 120.269 121.223 -0.021 0.000 2.017 39 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 39 L C 2.606 179.482 176.870 0.011 0.000 1.073 39 L CA 1.624 56.457 54.840 -0.011 0.000 0.745 39 L CB -0.646 41.410 42.059 -0.006 0.000 0.894 39 L HN 0.238 nan 8.230 nan 0.000 0.432 40 K N 0.196 120.603 120.400 0.012 0.000 2.097 40 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 40 K C 2.162 178.781 176.600 0.030 0.000 1.049 40 K CA 1.292 57.593 56.287 0.023 0.000 0.933 40 K CB -0.039 32.471 32.500 0.017 0.000 0.717 40 K HN 0.257 nan 8.250 nan 0.000 0.442 41 K N 0.683 121.095 120.400 0.019 0.000 2.057 41 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 41 K C 2.078 178.699 176.600 0.036 0.000 1.049 41 K CA 1.231 57.532 56.287 0.023 0.000 0.931 41 K CB -0.124 32.381 32.500 0.008 0.000 0.714 41 K HN 0.115 nan 8.250 nan 0.000 0.440 42 I N 1.609 122.191 120.570 0.020 0.000 2.226 42 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 42 I C 1.916 178.106 176.117 0.122 0.000 1.100 42 I CA 1.000 62.317 61.300 0.028 0.000 1.374 42 I CB -0.329 37.649 38.000 -0.036 0.000 1.057 42 I HN 0.221 nan 8.210 nan 0.000 0.413 43 N N 0.599 119.368 118.700 0.114 0.000 2.331 43 N HA -0.115 4.624 4.740 -0.001 0.000 0.180 43 N C 1.949 177.543 175.510 0.139 0.000 1.019 43 N CA 1.553 54.695 53.050 0.154 0.000 0.881 43 N CB -0.085 38.470 38.487 0.113 0.000 0.972 43 N HN 0.368 nan 8.380 nan 0.000 0.435 44 S N -0.013 115.749 115.700 0.104 0.000 2.555 44 S HA 0.064 4.534 4.470 -0.001 0.000 0.230 44 S C 0.870 175.536 174.600 0.110 0.000 0.978 44 S CA -0.007 58.247 58.200 0.089 0.000 0.934 44 S CB -0.231 63.006 63.200 0.062 0.000 0.766 44 S HN 0.126 nan 8.310 nan 0.000 0.533 45 I N 1.753 122.418 120.570 0.158 0.000 2.365 45 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 45 I C 1.565 177.798 176.117 0.195 0.000 1.004 45 I CA -0.426 60.985 61.300 0.185 0.000 1.311 45 I CB 1.349 39.519 38.000 0.282 0.000 1.401 45 I HN 0.202 nan 8.210 nan 0.000 0.491 46 E N 3.854 124.130 120.200 0.127 0.000 2.097 46 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 46 E C 0.881 177.555 176.600 0.123 0.000 1.000 46 E CA 1.619 58.093 56.400 0.124 0.000 0.804 46 E CB 0.194 29.931 29.700 0.060 0.000 0.740 46 E HN 0.568 nan 8.360 nan 0.000 0.454 47 N N -0.714 117.912 118.700 -0.123 0.000 2.362 47 N HA 0.068 4.808 4.740 -0.001 0.000 0.204 47 N C -1.190 173.961 175.510 -0.598 0.000 1.166 47 N CA 0.406 53.147 53.050 -0.516 0.000 0.831 47 N CB 0.303 38.358 38.487 -0.720 0.000 1.008 47 N HN 0.130 nan 8.380 nan 0.000 0.472 48 Y N -0.601 119.904 120.300 0.343 0.000 2.644 48 Y HA 0.570 5.119 4.550 -0.001 0.000 0.338 48 Y C -0.573 175.587 175.900 0.434 0.000 1.119 48 Y CA -1.690 56.597 58.100 0.312 0.000 1.060 48 Y CB 1.260 39.775 38.460 0.093 0.000 1.294 48 Y HN -0.058 nan 8.280 nan 0.000 0.472 49 F N -1.723 118.441 119.950 0.357 0.000 2.703 49 F HA 0.730 5.256 4.527 -0.001 0.000 0.308 49 F C -1.168 174.698 175.800 0.110 0.000 1.126 49 F CA -1.115 56.977 58.000 0.153 0.000 0.959 49 F CB 1.123 40.132 39.000 0.014 0.000 1.297 49 F HN 0.443 nan 8.300 nan 0.000 0.441 50 T N -0.501 114.210 114.554 0.261 0.000 2.888 50 T HA 0.803 5.152 4.350 -0.001 0.000 0.284 50 T C -0.267 174.550 174.700 0.194 0.000 1.017 50 T CA -0.018 62.152 62.100 0.118 0.000 1.022 50 T CB 1.674 70.578 68.868 0.060 0.000 1.013 50 T HN 1.142 nan 8.240 nan 0.000 0.465 51 T N -0.837 113.789 114.554 0.121 0.000 2.905 51 T HA 0.571 4.920 4.350 -0.001 0.000 0.283 51 T C 0.149 174.884 174.700 0.058 0.000 1.031 51 T CA -0.954 61.211 62.100 0.107 0.000 1.002 51 T CB 0.601 69.518 68.868 0.082 0.000 1.200 51 T HN 0.608 nan 8.240 nan 0.000 0.560 52 S N 1.648 117.350 115.700 0.003 0.000 2.885 52 S HA 0.245 4.715 4.470 -0.001 0.000 0.334 52 S C 0.123 174.760 174.600 0.063 0.000 1.224 52 S CA -0.169 58.025 58.200 -0.010 0.000 1.080 52 S CB -0.727 62.433 63.200 -0.067 0.000 0.801 52 S HN 0.702 nan 8.310 nan 0.000 0.510 53 S N 1.264 116.998 115.700 0.056 0.000 2.810 53 S HA 0.878 5.347 4.470 -0.001 0.000 0.315 53 S C -0.324 174.286 174.600 0.017 0.000 1.138 53 S CA -0.728 57.520 58.200 0.080 0.000 0.889 53 S CB 1.522 64.739 63.200 0.029 0.000 1.236 53 S HN 1.036 nan 8.310 nan 0.000 0.548 54 C N 0.262 119.562 119.300 0.001 0.000 3.302 54 C HA 0.822 5.281 4.460 -0.001 0.000 0.347 54 C C 0.018 175.004 174.990 -0.006 0.000 1.218 54 C CA -1.036 57.976 59.018 -0.010 0.000 1.234 54 C CB 0.542 28.288 27.740 0.011 0.000 1.551 54 C HN 0.934 nan 8.230 nan 0.000 0.501 55 S N 1.636 117.350 115.700 0.022 0.000 2.686 55 S HA 0.751 5.221 4.470 -0.001 0.000 0.270 55 S C 0.621 175.256 174.600 0.059 0.000 1.194 55 S CA 0.319 58.546 58.200 0.046 0.000 0.990 55 S CB 0.374 63.620 63.200 0.077 0.000 1.029 55 S HN 2.263 nan 8.310 nan 0.000 0.560 56 G N -0.143 108.651 108.800 -0.010 0.000 2.690 56 G HA2 0.430 4.390 3.960 -0.001 0.000 0.239 56 G HA3 0.430 4.390 3.960 -0.001 0.000 0.239 56 G C -0.187 174.736 174.900 0.038 0.000 1.233 56 G CA -0.661 44.371 45.100 -0.113 0.000 0.847 56 G HN 1.063 nan 8.290 nan 0.000 0.588 57 R N -0.394 120.091 120.500 -0.024 0.000 2.634 57 R HA 0.545 4.884 4.340 -0.001 0.000 0.263 57 R C -1.554 174.736 176.300 -0.016 0.000 1.060 57 R CA -0.960 55.066 56.100 -0.123 0.000 0.898 57 R CB 1.020 31.047 30.300 -0.454 0.000 1.253 57 R HN 0.369 nan 8.270 nan 0.000 0.461 58 I N 1.574 122.170 120.570 0.043 0.000 2.493 58 I HA 0.552 4.721 4.170 -0.001 0.000 0.298 58 I C -0.382 175.834 176.117 0.165 0.000 0.998 58 I CA -0.834 60.507 61.300 0.068 0.000 1.137 58 I CB 2.290 40.385 38.000 0.159 0.000 1.310 58 I HN 0.739 nan 8.210 nan 0.000 0.445 59 S N 3.007 118.727 115.700 0.033 0.000 2.625 59 S HA 0.735 5.204 4.470 -0.001 0.000 0.271 59 S C -0.881 173.765 174.600 0.076 0.000 1.161 59 S CA -0.574 57.713 58.200 0.145 0.000 0.820 59 S CB 2.535 65.963 63.200 0.380 0.000 1.137 59 S HN 0.298 nan 8.310 nan 0.000 0.470 65 H N 1.893 121.042 119.070 0.132 0.000 2.983 65 H HA 0.214 4.769 4.556 -0.001 0.000 0.361 65 H C -1.200 174.260 175.328 0.220 0.000 1.145 65 H CA 0.753 56.893 56.048 0.153 0.000 1.404 65 H CB 0.394 30.217 29.762 0.102 0.000 1.356 65 H HN 0.378 nan 8.280 nan 0.000 0.612 66 F N 4.620 124.137 119.950 -0.721 0.000 2.622 66 F HA 0.451 4.977 4.527 -0.001 0.000 0.338 66 F C 0.230 175.639 175.800 -0.652 0.000 1.334 66 F CA 0.541 58.240 58.000 -0.501 0.000 1.179 66 F CB 0.341 39.202 39.000 -0.231 0.000 1.471 66 F HN 0.636 nan 8.300 nan 0.000 0.576 67 G N 1.411 109.679 108.800 -0.887 0.000 3.409 67 G HA2 0.018 3.977 3.960 -0.001 0.000 0.168 67 G HA3 0.018 3.977 3.960 -0.001 0.000 0.168 67 G C -0.297 174.491 174.900 -0.188 0.000 1.403 67 G CA -0.279 44.570 45.100 -0.419 0.000 1.195 67 G HN 0.097 nan 8.290 nan 0.000 0.751 68 D N 1.631 122.059 120.400 0.047 0.000 2.644 68 D HA 0.092 4.731 4.640 -0.001 0.000 0.252 68 D C 0.036 176.341 176.300 0.008 0.000 1.254 68 D CA 0.214 54.228 54.000 0.025 0.000 0.884 68 D CB -0.193 40.649 40.800 0.071 0.000 1.034 68 D HN 0.115 nan 8.370 nan 0.000 0.473 69 K N -0.202 120.161 120.400 -0.060 0.000 3.257 69 K HA -0.148 4.171 4.320 -0.001 0.000 0.270 69 K C -1.140 175.479 176.600 0.030 0.000 0.984 69 K CA 0.258 56.519 56.287 -0.043 0.000 0.739 69 K CB -1.737 30.737 32.500 -0.043 0.000 1.351 69 K HN 0.121 nan 8.250 nan 0.000 0.463 70 V N 1.026 120.998 119.914 0.098 0.000 2.525 70 V HA 0.181 4.300 4.120 -0.001 0.000 0.299 70 V C 1.636 177.833 176.094 0.171 0.000 1.034 70 V CA -0.750 61.630 62.300 0.132 0.000 0.863 70 V CB 1.759 33.672 31.823 0.149 0.000 0.999 70 V HN 0.400 nan 8.190 nan 0.000 0.423 71 N N 2.817 121.593 118.700 0.126 0.000 2.094 71 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 71 N C 0.589 176.185 175.510 0.143 0.000 1.023 71 N CA 1.430 54.556 53.050 0.127 0.000 0.857 71 N CB 0.211 38.753 38.487 0.091 0.000 1.013 71 N HN 0.811 nan 8.380 nan 0.000 0.426 72 A N 0.583 123.489 122.820 0.144 0.000 2.343 72 A HA 0.442 4.761 4.320 -0.001 0.000 0.316 72 A C -0.770 176.889 177.584 0.125 0.000 1.104 72 A CA -0.603 51.490 52.037 0.093 0.000 0.768 72 A CB 1.475 20.556 19.000 0.135 0.000 1.213 72 A HN 0.223 nan 8.150 nan 0.000 0.456 73 K N 3.167 123.545 120.400 -0.037 0.000 2.376 73 K HA 0.337 4.656 4.320 -0.001 0.000 0.257 73 K C -1.485 175.066 176.600 -0.082 0.000 0.939 73 K CA -0.442 55.809 56.287 -0.061 0.000 0.809 73 K CB 1.076 33.325 32.500 -0.419 0.000 1.121 73 K HN 0.782 nan 8.250 nan 0.000 0.425 74 W N 7.160 128.405 121.300 -0.091 0.000 2.331 74 W HA 0.191 4.850 4.660 -0.001 0.000 0.306 74 W C 0.529 176.992 176.519 -0.095 0.000 1.162 74 W CA -0.521 56.771 57.345 -0.088 0.000 1.232 74 W CB 1.025 30.415 29.460 -0.117 0.000 1.235 74 W HN 0.646 nan 8.180 nan 0.000 0.479 75 L N 3.639 124.868 121.223 0.009 0.000 2.509 75 L HA 0.271 4.611 4.340 -0.001 0.000 0.222 75 L C 1.045 177.916 176.870 0.002 0.000 1.123 75 L CA 0.302 55.158 54.840 0.027 0.000 0.856 75 L CB -0.279 41.810 42.059 0.050 0.000 0.985 75 L HN 0.388 nan 8.230 nan 0.000 0.456 76 G N 0.143 108.887 108.800 -0.092 0.000 2.633 76 G HA2 0.420 4.379 3.960 -0.001 0.000 0.299 76 G HA3 0.420 4.379 3.960 -0.001 0.000 0.299 76 G C -1.542 172.876 174.900 -0.804 0.000 1.501 76 G CA -0.616 44.169 45.100 -0.525 0.000 0.887 76 G HN -0.135 nan 8.290 nan 0.000 0.561 77 K N 1.113 120.806 120.400 -1.179 0.000 2.535 77 K HA 0.405 4.725 4.320 -0.001 0.000 0.250 77 K C -1.545 174.497 176.600 -0.928 0.000 0.948 77 K CA -0.781 55.027 56.287 -0.799 0.000 0.796 77 K CB 2.401 34.658 32.500 -0.405 0.000 1.216 77 K HN 0.531 nan 8.250 nan 0.000 0.432 78 W N 2.608 123.857 121.300 -0.086 0.000 2.839 78 W HA 0.297 4.956 4.660 -0.001 0.000 0.334 78 W C 0.199 176.616 176.519 -0.171 0.000 1.064 78 W CA -0.606 56.710 57.345 -0.049 0.000 1.236 78 W CB 1.318 30.789 29.460 0.017 0.000 1.405 78 W HN 0.575 nan 8.180 nan 0.000 0.478 79 H N 2.904 122.103 119.070 0.215 0.000 2.539 79 H HA 0.222 4.778 4.556 -0.001 0.000 0.293 79 H C 0.398 175.817 175.328 0.152 0.000 1.156 79 H CA 0.198 56.329 56.048 0.139 0.000 1.012 79 H CB 0.703 30.505 29.762 0.067 0.000 1.600 79 H HN 0.425 nan 8.280 nan 0.000 0.538 80 R N -1.018 119.629 120.500 0.246 0.000 2.752 80 R HA 0.273 4.613 4.340 -0.001 0.000 0.277 80 R C -1.148 175.234 176.300 0.137 0.000 1.024 80 R CA -0.885 55.324 56.100 0.182 0.000 0.866 80 R CB 1.406 31.805 30.300 0.166 0.000 1.278 80 R HN 0.005 nan 8.270 nan 0.000 0.473 81 E N 0.816 121.066 120.200 0.083 0.000 2.415 81 E HA 0.204 4.554 4.350 -0.001 0.000 0.262 81 E C 0.111 176.693 176.600 -0.029 0.000 1.038 81 E CA -0.122 56.296 56.400 0.030 0.000 0.921 81 E CB 1.100 30.806 29.700 0.009 0.000 0.950 81 E HN 0.391 nan 8.360 nan 0.000 0.438 82 V N -0.723 119.125 119.914 -0.109 0.000 2.994 82 V HA 0.639 4.759 4.120 -0.001 0.000 0.318 82 V C -0.125 175.821 176.094 -0.247 0.000 1.085 82 V CA -0.916 61.212 62.300 -0.288 0.000 0.998 82 V CB 1.823 33.311 31.823 -0.558 0.000 1.063 82 V HN 0.685 nan 8.190 nan 0.000 0.447 83 S N 1.970 117.497 115.700 -0.289 0.000 2.549 83 S HA 0.477 4.946 4.470 -0.001 0.000 0.297 83 S C 0.674 175.085 174.600 -0.315 0.000 1.115 83 S CA -0.160 57.903 58.200 -0.228 0.000 1.059 83 S CB 1.500 64.628 63.200 -0.120 0.000 1.046 83 S HN 1.330 nan 8.310 nan 0.000 0.506 84 L N 2.371 123.350 121.223 -0.407 0.000 1.997 84 L HA -0.105 4.234 4.340 -0.001 0.000 0.216 84 L C 1.844 178.433 176.870 -0.469 0.000 1.074 84 L CA 2.125 56.656 54.840 -0.516 0.000 0.763 84 L CB -1.275 40.348 42.059 -0.727 0.000 0.890 84 L HN 0.871 nan 8.230 nan 0.000 0.434 85 Y N 0.216 120.481 120.300 -0.060 0.000 2.421 85 Y HA -0.122 4.428 4.550 -0.001 0.000 0.292 85 Y C 2.466 178.364 175.900 -0.004 0.000 1.136 85 Y CA 1.172 59.258 58.100 -0.023 0.000 1.255 85 Y CB -0.795 37.660 38.460 -0.009 0.000 0.991 85 Y HN 0.404 nan 8.280 nan 0.000 0.552 86 E N -0.219 119.999 120.200 0.030 0.000 2.047 86 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 86 E C 2.268 178.919 176.600 0.086 0.000 0.987 86 E CA 1.495 57.930 56.400 0.058 0.000 0.799 86 E CB -0.296 29.326 29.700 -0.129 0.000 0.752 86 E HN 0.239 nan 8.360 nan 0.000 0.449 87 V N 1.675 121.518 119.914 -0.119 0.000 2.343 87 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 87 V C 2.325 178.496 176.094 0.128 0.000 1.051 87 V CA 1.432 63.737 62.300 0.008 0.000 1.036 87 V CB -0.453 31.317 31.823 -0.089 0.000 0.654 87 V HN 0.255 nan 8.190 nan 0.000 0.451 88 L N -0.426 120.838 121.223 0.070 0.000 2.083 88 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 88 L C 2.620 179.572 176.870 0.136 0.000 1.083 88 L CA 1.439 56.337 54.840 0.097 0.000 0.752 88 L CB -0.467 41.657 42.059 0.107 0.000 0.899 88 L HN 0.316 nan 8.230 nan 0.000 0.433 89 E N 0.089 120.388 120.200 0.164 0.000 2.106 89 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 89 E C 2.159 178.868 176.600 0.182 0.000 0.984 89 E CA 1.295 57.794 56.400 0.165 0.000 0.806 89 E CB -0.112 29.695 29.700 0.178 0.000 0.750 89 E HN 0.406 nan 8.360 nan 0.000 0.458 90 A N 0.390 123.361 122.820 0.251 0.000 1.873 90 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 90 A C 2.278 179.975 177.584 0.188 0.000 1.186 90 A CA 1.336 53.525 52.037 0.253 0.000 0.616 90 A CB -0.700 18.547 19.000 0.412 0.000 0.823 90 A HN 0.280 nan 8.150 nan 0.000 0.442 91 I N -0.560 120.120 120.570 0.184 0.000 2.264 91 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 91 I C 2.435 178.632 176.117 0.133 0.000 1.111 91 I CA 1.699 63.083 61.300 0.140 0.000 1.382 91 I CB -0.276 37.790 38.000 0.110 0.000 1.060 91 I HN 0.296 nan 8.210 nan 0.000 0.418 92 K N 0.932 121.402 120.400 0.117 0.000 2.281 92 K HA -0.173 4.146 4.320 -0.001 0.000 0.203 92 K C 1.755 178.411 176.600 0.093 0.000 1.046 92 K CA 1.168 57.511 56.287 0.093 0.000 0.938 92 K CB 0.025 32.574 32.500 0.080 0.000 0.737 92 K HN 0.255 nan 8.250 nan 0.000 0.458 93 K N -0.277 120.190 120.400 0.110 0.000 2.525 93 K HA -0.062 4.258 4.320 -0.001 0.000 0.192 93 K C 0.285 176.960 176.600 0.124 0.000 1.029 93 K CA 0.023 56.370 56.287 0.099 0.000 1.029 93 K CB -0.084 32.472 32.500 0.092 0.000 0.814 93 K HN 0.147 nan 8.250 nan 0.000 0.503 94 H N 1.033 120.122 119.070 0.032 0.000 2.928 94 H HA 0.063 4.618 4.556 -0.001 0.000 0.338 94 H C 0.767 176.112 175.328 0.029 0.000 1.047 94 H CA 0.589 56.651 56.048 0.024 0.000 1.435 94 H CB 0.548 30.306 29.762 -0.005 0.000 1.428 94 H HN -0.094 nan 8.280 nan 0.000 0.590 95 R N 2.396 122.685 120.500 -0.352 0.000 2.756 95 R HA 0.147 4.487 4.340 -0.001 0.000 0.170 95 R C 0.009 176.079 176.300 -0.384 0.000 0.800 95 R CA 0.759 56.663 56.100 -0.326 0.000 1.052 95 R CB -0.476 29.811 30.300 -0.023 0.000 1.437 95 R HN 0.649 nan 8.270 nan 0.000 0.607 96 S N -0.891 114.752 115.700 -0.095 0.000 2.632 96 S HA 0.756 5.225 4.470 -0.001 0.000 0.289 96 S C 0.419 175.173 174.600 0.257 0.000 1.115 96 S CA -0.036 58.185 58.200 0.035 0.000 0.889 96 S CB 2.724 65.970 63.200 0.078 0.000 1.116 96 S HN 0.624 nan 8.310 nan 0.000 0.486 97 G N 1.082 109.990 108.800 0.180 0.000 2.698 97 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.233 97 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.233 97 G C -0.975 174.061 174.900 0.226 0.000 1.352 97 G CA -0.265 44.959 45.100 0.205 0.000 0.879 97 G HN 1.044 nan 8.290 nan 0.000 0.567 98 Q N -0.826 119.081 119.800 0.179 0.000 2.259 98 Q HA 0.622 4.961 4.340 -0.001 0.000 0.249 98 Q C -0.159 175.774 176.000 -0.111 0.000 0.914 98 Q CA -0.729 55.097 55.803 0.038 0.000 0.904 98 Q CB 2.067 30.903 28.738 0.163 0.000 1.213 98 Q HN 0.674 nan 8.270 nan 0.000 0.428 99 L N 2.724 123.680 121.223 -0.445 0.000 2.282 99 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 99 L C -1.881 174.711 176.870 -0.463 0.000 1.033 99 L CA -0.086 54.450 54.840 -0.507 0.000 0.807 99 L CB 0.485 42.067 42.059 -0.795 0.000 1.209 99 L HN 0.578 nan 8.230 nan 0.000 0.423 100 W N 4.885 126.111 121.300 -0.124 0.000 2.819 100 W HA 0.477 5.136 4.660 -0.001 0.000 0.337 100 W C -1.127 175.419 176.519 0.045 0.000 1.077 100 W CA -0.494 56.835 57.345 -0.026 0.000 1.226 100 W CB 1.540 30.957 29.460 -0.071 0.000 1.419 100 W HN 0.404 nan 8.180 nan 0.000 0.502 101 F N 4.665 124.747 119.950 0.220 0.000 2.402 101 F HA 0.699 5.225 4.527 -0.001 0.000 0.355 101 F C -1.122 174.809 175.800 0.219 0.000 1.123 101 F CA -0.828 57.280 58.000 0.180 0.000 1.021 101 F CB 0.432 39.507 39.000 0.124 0.000 1.160 101 F HN 0.118 nan 8.300 nan 0.000 0.451 102 L N 6.541 127.602 121.223 -0.270 0.000 2.334 102 L HA 0.777 5.116 4.340 -0.001 0.000 0.273 102 L C -1.049 175.674 176.870 -0.245 0.000 1.013 102 L CA -1.372 53.389 54.840 -0.131 0.000 0.816 102 L CB 1.909 43.974 42.059 0.009 0.000 1.278 102 L HN 0.301 nan 8.230 nan 0.000 0.431 103 V N 2.464 122.360 119.914 -0.030 0.000 2.483 103 V HA 0.538 4.658 4.120 -0.001 0.000 0.297 103 V C -0.418 175.755 176.094 0.131 0.000 1.027 103 V CA -0.677 61.665 62.300 0.069 0.000 0.855 103 V CB 1.777 33.705 31.823 0.174 0.000 0.995 103 V HN 0.632 nan 8.190 nan 0.000 0.424 104 R N 2.186 122.738 120.500 0.087 0.000 2.494 104 R HA 0.565 4.904 4.340 -0.001 0.000 0.305 104 R C 0.046 176.213 176.300 -0.222 0.000 0.959 104 R CA -0.460 55.641 56.100 0.002 0.000 0.864 104 R CB 2.105 32.392 30.300 -0.022 0.000 1.159 104 R HN 0.738 nan 8.270 nan 0.000 0.446 105 S N 3.579 119.066 115.700 -0.356 0.000 2.593 105 S HA 0.306 4.775 4.470 -0.001 0.000 0.269 105 S C -1.938 172.325 174.600 -0.561 0.000 1.334 105 S CA -0.945 56.682 58.200 -0.955 0.000 1.015 105 S CB 0.403 63.389 63.200 -0.357 0.000 0.912 105 S HN 0.336 nan 8.310 nan 0.000 0.541 106 P HA 0.292 nan 4.420 nan 0.000 0.272 106 P C -0.894 176.340 177.300 -0.110 0.000 1.223 106 P CA -0.009 62.973 63.100 -0.196 0.000 0.784 106 P CB 0.280 31.940 31.700 -0.066 0.000 0.923 107 I N 1.981 122.493 120.570 -0.097 0.000 2.533 107 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 107 I C -0.221 175.786 176.117 -0.183 0.000 1.056 107 I CA -0.858 60.358 61.300 -0.140 0.000 1.057 107 I CB 1.954 39.895 38.000 -0.098 0.000 1.240 107 I HN 0.100 nan 8.210 nan 0.000 0.423 108 L N 5.634 126.673 121.223 -0.307 0.000 2.362 108 L HA 0.512 4.851 4.340 -0.001 0.000 0.275 108 L C -1.145 175.474 176.870 -0.419 0.000 0.998 108 L CA -0.713 53.964 54.840 -0.272 0.000 0.820 108 L CB 1.826 43.727 42.059 -0.264 0.000 1.270 108 L HN 0.529 nan 8.230 nan 0.000 0.415 109 H N 1.771 120.777 119.070 -0.106 0.000 2.511 109 H HA 0.614 5.169 4.556 -0.001 0.000 0.328 109 H C -0.913 174.331 175.328 -0.140 0.000 1.044 109 H CA -0.513 55.470 56.048 -0.109 0.000 1.212 109 H CB 2.052 31.767 29.762 -0.078 0.000 1.428 109 H HN 0.181 nan 8.280 nan 0.000 0.483 110 V N 2.915 122.766 119.914 -0.106 0.000 2.525 110 V HA 0.467 4.587 4.120 -0.001 0.000 0.299 110 V C 0.664 176.567 176.094 -0.318 0.000 1.034 110 V CA -0.957 61.222 62.300 -0.201 0.000 0.863 110 V CB 1.935 33.639 31.823 -0.198 0.000 0.999 110 V HN 0.981 nan 8.190 nan 0.000 0.423 111 G N 3.042 111.370 108.800 -0.786 0.000 2.432 111 G HA2 0.629 4.588 3.960 -0.001 0.000 0.257 111 G HA3 0.629 4.588 3.960 -0.001 0.000 0.257 111 G C -0.201 174.498 174.900 -0.336 0.000 1.238 111 G CA 0.260 44.731 45.100 -1.048 0.000 0.838 111 G HN 1.147 nan 8.290 nan 0.000 0.547 112 A N 1.882 124.698 122.820 -0.006 0.000 2.374 112 A HA 0.646 4.965 4.320 -0.001 0.000 0.317 112 A C 1.060 178.688 177.584 0.073 0.000 1.094 112 A CA -0.706 51.386 52.037 0.091 0.000 0.765 112 A CB 1.768 20.820 19.000 0.086 0.000 1.268 112 A HN 0.723 nan 8.150 nan 0.000 0.438 113 K N 0.177 120.290 120.400 -0.479 0.000 2.116 113 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 113 K C 0.607 177.138 176.600 -0.115 0.000 1.052 113 K CA 1.916 57.727 56.287 -0.792 0.000 0.952 113 K CB 0.005 31.675 32.500 -1.383 0.000 0.729 113 K HN 0.890 nan 8.250 nan 0.000 0.446 114 T N -3.050 111.490 114.554 -0.023 0.000 2.838 114 T HA 0.204 4.553 4.350 -0.001 0.000 0.292 114 T C 0.615 175.440 174.700 0.207 0.000 1.113 114 T CA -0.945 61.235 62.100 0.132 0.000 1.008 114 T CB 0.993 69.843 68.868 -0.029 0.000 1.259 114 T HN -0.044 nan 8.240 nan 0.000 0.520 115 L N 0.777 122.144 121.223 0.241 0.000 2.083 115 L HA 0.116 4.456 4.340 -0.001 0.000 0.209 115 L C 2.665 179.582 176.870 0.079 0.000 1.083 115 L CA 1.979 56.915 54.840 0.161 0.000 0.752 115 L CB -0.937 41.215 42.059 0.156 0.000 0.899 115 L HN 0.963 nan 8.230 nan 0.000 0.433 116 E N -0.818 119.416 120.200 0.056 0.000 2.077 116 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 116 E C 1.631 178.254 176.600 0.039 0.000 0.989 116 E CA 1.493 57.913 56.400 0.034 0.000 0.800 116 E CB 0.020 29.728 29.700 0.013 0.000 0.746 116 E HN 0.545 nan 8.360 nan 0.000 0.452 117 D N 0.133 120.539 120.400 0.011 0.000 2.117 117 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 117 D C 1.860 178.284 176.300 0.207 0.000 0.987 117 D CA 1.218 55.235 54.000 0.028 0.000 0.829 117 D CB -0.228 40.406 40.800 -0.276 0.000 0.961 117 D HN 0.266 nan 8.370 nan 0.000 0.460 118 A N 1.007 123.905 122.820 0.130 0.000 1.865 118 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 118 A C 2.582 180.205 177.584 0.066 0.000 1.191 118 A CA 1.463 53.563 52.037 0.105 0.000 0.623 118 A CB -0.886 18.125 19.000 0.019 0.000 0.826 118 A HN 0.146 nan 8.150 nan 0.000 0.444 119 V N 0.282 120.227 119.914 0.052 0.000 2.490 119 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 119 V C 2.388 178.505 176.094 0.037 0.000 1.061 119 V CA 2.302 64.623 62.300 0.035 0.000 1.064 119 V CB -0.716 31.127 31.823 0.033 0.000 0.670 119 V HN 0.545 nan 8.190 nan 0.000 0.461 120 K N -0.349 120.088 120.400 0.062 0.000 2.103 120 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 120 K C 2.104 178.720 176.600 0.027 0.000 1.052 120 K CA 1.048 57.370 56.287 0.057 0.000 0.945 120 K CB -0.317 32.237 32.500 0.091 0.000 0.722 120 K HN 0.288 nan 8.250 nan 0.000 0.443 121 L N 1.305 122.541 121.223 0.021 0.000 2.046 121 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 121 L C 2.010 178.825 176.870 -0.092 0.000 1.077 121 L CA 1.455 56.227 54.840 -0.114 0.000 0.747 121 L CB -0.330 41.587 42.059 -0.237 0.000 0.896 121 L HN -0.126 nan 8.230 nan 0.000 0.432 122 V N 0.462 120.348 119.914 -0.045 0.000 2.295 122 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 122 V C 2.393 178.480 176.094 -0.010 0.000 1.049 122 V CA 1.950 64.231 62.300 -0.031 0.000 1.024 122 V CB -0.891 30.925 31.823 -0.011 0.000 0.648 122 V HN 0.529 nan 8.190 nan 0.000 0.447 123 N N 0.173 118.873 118.700 -0.000 0.000 2.166 123 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 123 N C 1.708 177.223 175.510 0.008 0.000 1.019 123 N CA 1.342 54.397 53.050 0.009 0.000 0.856 123 N CB -0.496 37.998 38.487 0.013 0.000 0.993 123 N HN 0.408 nan 8.380 nan 0.000 0.426 124 L N 1.127 122.346 121.223 -0.007 0.000 2.046 124 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 124 L C 2.119 178.989 176.870 0.001 0.000 1.077 124 L CA 1.479 56.313 54.840 -0.009 0.000 0.747 124 L CB -0.836 41.201 42.059 -0.036 0.000 0.896 124 L HN 0.114 nan 8.230 nan 0.000 0.432 125 A N -0.995 121.810 122.820 -0.024 0.000 1.877 125 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 125 A C 2.256 179.922 177.584 0.135 0.000 1.186 125 A CA 1.970 54.005 52.037 -0.003 0.000 0.620 125 A CB -1.155 17.787 19.000 -0.096 0.000 0.822 125 A HN 0.296 nan 8.150 nan 0.000 0.443 126 V N 1.111 121.074 119.914 0.082 0.000 2.287 126 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 126 V C 2.953 179.086 176.094 0.064 0.000 1.053 126 V CA 2.446 64.793 62.300 0.078 0.000 1.027 126 V CB -0.959 30.887 31.823 0.039 0.000 0.646 126 V HN 0.824 nan 8.190 nan 0.000 0.447 127 S N -1.613 114.118 115.700 0.051 0.000 2.474 127 S HA -0.168 4.301 4.470 -0.001 0.000 0.235 127 S C 1.568 176.199 174.600 0.052 0.000 0.997 127 S CA 1.309 59.530 58.200 0.036 0.000 0.949 127 S CB -0.893 62.322 63.200 0.026 0.000 0.766 127 S HN 0.568 nan 8.310 nan 0.000 0.517 128 C N 1.250 120.618 119.300 0.112 0.000 2.673 128 C HA 0.631 5.090 4.460 -0.001 0.000 0.274 128 C C 2.038 177.084 174.990 0.094 0.000 1.276 128 C CA -0.114 58.996 59.018 0.154 0.000 1.701 128 C CB -1.233 26.664 27.740 0.262 0.000 1.836 128 C HN 0.882 nan 8.230 nan 0.000 0.596 129 G N 0.149 108.958 108.800 0.014 0.000 2.213 129 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.226 129 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.226 129 G C -0.005 174.743 174.900 -0.253 0.000 0.992 129 G CA -0.450 44.551 45.100 -0.164 0.000 0.632 129 G HN 0.415 nan 8.290 nan 0.000 0.511 130 F N 2.627 122.557 119.950 -0.033 0.000 2.567 130 F HA 0.424 4.950 4.527 -0.001 0.000 0.352 130 F C 1.668 177.431 175.800 -0.062 0.000 1.229 130 F CA -0.452 57.526 58.000 -0.037 0.000 1.228 130 F CB 0.883 39.867 39.000 -0.028 0.000 1.568 130 F HN -0.136 nan 8.300 nan 0.000 0.634 131 K N 0.678 121.046 120.400 -0.053 0.000 2.362 131 K HA -0.098 4.222 4.320 -0.001 0.000 0.200 131 K C 0.581 177.150 176.600 -0.050 0.000 1.046 131 K CA 0.888 57.104 56.287 -0.119 0.000 0.952 131 K CB -0.185 32.146 32.500 -0.281 0.000 0.753 131 K HN 0.476 nan 8.250 nan 0.000 0.466 132 Y N 1.148 121.490 120.300 0.070 0.000 2.583 132 Y HA 0.206 4.756 4.550 -0.001 0.000 0.294 132 Y C 0.356 176.273 175.900 0.028 0.000 1.170 132 Y CA -1.098 57.028 58.100 0.043 0.000 1.265 132 Y CB -0.220 38.263 38.460 0.039 0.000 1.119 132 Y HN -0.214 nan 8.280 nan 0.000 0.522 133 S N 1.982 117.782 115.700 0.167 0.000 2.584 133 S HA 0.459 4.929 4.470 -0.001 0.000 0.273 133 S C 0.137 174.765 174.600 0.046 0.000 1.311 133 S CA -0.409 57.831 58.200 0.068 0.000 1.034 133 S CB 0.751 63.969 63.200 0.030 0.000 0.939 133 S HN 0.705 nan 8.310 nan 0.000 0.513 134 N N 0.176 118.877 118.700 0.002 0.000 3.395 134 N HA 0.303 5.042 4.740 -0.001 0.000 0.293 134 N C -1.844 173.648 175.510 -0.030 0.000 1.489 134 N CA -0.803 52.246 53.050 -0.002 0.000 0.871 134 N CB 0.210 38.706 38.487 0.014 0.000 1.649 134 N HN 0.410 nan 8.380 nan 0.000 0.501 135 I N 0.980 121.532 120.570 -0.029 0.000 2.297 135 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 135 I C 1.353 177.446 176.117 -0.040 0.000 1.033 135 I CA -0.475 60.797 61.300 -0.048 0.000 1.253 135 I CB 1.193 39.161 38.000 -0.054 0.000 1.396 135 I HN 0.686 nan 8.210 nan 0.000 0.476 136 K N 4.596 124.974 120.400 -0.037 0.000 2.116 136 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 136 K C 0.326 176.909 176.600 -0.027 0.000 1.052 136 K CA 0.859 57.135 56.287 -0.017 0.000 0.952 136 K CB 0.373 32.887 32.500 0.022 0.000 0.729 136 K HN 0.726 nan 8.250 nan 0.000 0.446 137 S N -0.767 114.903 115.700 -0.050 0.000 2.552 137 S HA 0.478 4.948 4.470 -0.001 0.000 0.272 137 S C -0.910 173.628 174.600 -0.104 0.000 1.150 137 S CA -1.107 57.059 58.200 -0.057 0.000 0.849 137 S CB 1.341 64.519 63.200 -0.036 0.000 1.113 137 S HN 0.095 nan 8.310 nan 0.000 0.458 138 I N 2.596 123.111 120.570 -0.092 0.000 2.497 138 I HA 0.467 4.637 4.170 -0.001 0.000 0.284 138 I C -0.069 176.026 176.117 -0.037 0.000 1.060 138 I CA -0.308 60.914 61.300 -0.130 0.000 1.071 138 I CB 2.048 39.971 38.000 -0.127 0.000 1.216 138 I HN 0.951 nan 8.210 nan 0.000 0.442 139 S N 3.810 119.506 115.700 -0.008 0.000 2.798 139 S HA 0.344 4.813 4.470 -0.001 0.000 0.312 139 S C 0.669 175.341 174.600 0.120 0.000 1.122 139 S CA -0.869 57.360 58.200 0.048 0.000 0.949 139 S CB 1.369 64.591 63.200 0.037 0.000 1.235 139 S HN 0.742 nan 8.310 nan 0.000 0.552 140 N N -0.117 118.642 118.700 0.097 0.000 2.515 140 N HA 0.012 4.751 4.740 -0.001 0.000 0.191 140 N C 0.699 176.280 175.510 0.117 0.000 1.182 140 N CA 0.024 53.138 53.050 0.107 0.000 0.879 140 N CB -0.066 38.456 38.487 0.059 0.000 0.984 140 N HN 0.516 nan 8.380 nan 0.000 0.453 141 K N 0.216 120.693 120.400 0.129 0.000 2.344 141 K HA 0.120 4.440 4.320 -0.001 0.000 0.200 141 K C 0.151 176.875 176.600 0.208 0.000 1.132 141 K CA 0.488 56.852 56.287 0.128 0.000 0.935 141 K CB 0.564 33.110 32.500 0.077 0.000 1.089 141 K HN 0.217 nan 8.250 nan 0.000 0.496 142 K N 0.274 120.788 120.400 0.191 0.000 2.579 142 K HA 0.391 4.711 4.320 -0.001 0.000 0.284 142 K C -1.793 174.780 176.600 -0.045 0.000 0.990 142 K CA -0.878 55.535 56.287 0.210 0.000 0.880 142 K CB 1.490 34.156 32.500 0.276 0.000 1.488 142 K HN -0.042 nan 8.250 nan 0.000 0.425 143 L N 2.544 123.652 121.223 -0.191 0.000 2.319 143 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 143 L C -1.302 175.441 176.870 -0.212 0.000 1.005 143 L CA -1.066 53.520 54.840 -0.423 0.000 0.828 143 L CB 1.072 42.593 42.059 -0.898 0.000 1.227 143 L HN 0.581 nan 8.230 nan 0.000 0.415 144 I N 5.948 126.427 120.570 -0.151 0.000 2.336 144 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 144 I C -0.005 176.061 176.117 -0.086 0.000 0.991 144 I CA -0.536 60.704 61.300 -0.100 0.000 1.227 144 I CB 1.667 39.652 38.000 -0.025 0.000 1.366 144 I HN 0.242 nan 8.210 nan 0.000 0.466 145 V N 6.320 126.176 119.914 -0.096 0.000 2.472 145 V HA 0.313 4.433 4.120 -0.001 0.000 0.290 145 V C 0.213 176.232 176.094 -0.124 0.000 1.037 145 V CA -0.634 61.608 62.300 -0.097 0.000 0.908 145 V CB 1.984 33.744 31.823 -0.105 0.000 0.985 145 V HN 0.718 nan 8.190 nan 0.000 0.454 146 E N 4.372 124.495 120.200 -0.129 0.000 2.158 146 E HA 0.547 4.896 4.350 -0.001 0.000 0.271 146 E C -1.303 175.184 176.600 -0.187 0.000 0.911 146 E CA -0.571 55.695 56.400 -0.223 0.000 0.767 146 E CB 1.383 30.983 29.700 -0.167 0.000 1.120 146 E HN 0.605 nan 8.360 nan 0.000 0.405 147 I N 4.744 125.160 120.570 -0.258 0.000 2.339 147 I HA 0.485 4.654 4.170 -0.001 0.000 0.290 147 I C -0.013 176.024 176.117 -0.135 0.000 0.994 147 I CA -0.562 60.605 61.300 -0.222 0.000 1.191 147 I CB 1.435 39.198 38.000 -0.394 0.000 1.343 147 I HN 0.410 nan 8.210 nan 0.000 0.458 148 R N 3.787 124.340 120.500 0.087 0.000 2.680 148 R HA 0.526 4.866 4.340 -0.001 0.000 0.269 148 R C -1.255 175.277 176.300 0.388 0.000 1.026 148 R CA -0.356 55.873 56.100 0.214 0.000 0.889 148 R CB 2.407 32.781 30.300 0.122 0.000 1.241 148 R HN 0.654 nan 8.270 nan 0.000 0.463 149 S N -0.918 114.972 115.700 0.316 0.000 2.718 149 S HA 0.317 4.786 4.470 -0.001 0.000 0.292 149 S C 0.730 175.415 174.600 0.141 0.000 1.125 149 S CA 0.073 58.337 58.200 0.106 0.000 1.013 149 S CB 1.246 64.424 63.200 -0.036 0.000 1.192 149 S HN 0.698 nan 8.310 nan 0.000 0.535 150 T N -1.008 113.555 114.554 0.015 0.000 3.044 150 T HA 0.349 4.699 4.350 -0.001 0.000 0.260 150 T C -0.041 174.751 174.700 0.154 0.000 1.019 150 T CA -0.141 61.977 62.100 0.029 0.000 0.921 150 T CB -0.194 68.497 68.868 -0.294 0.000 1.053 150 T HN 0.480 nan 8.240 nan 0.000 0.533 151 E N 2.007 122.346 120.200 0.231 0.000 2.545 151 E HA 0.258 4.607 4.350 -0.001 0.000 0.271 151 E C 0.603 177.369 176.600 0.277 0.000 1.508 151 E CA -0.238 56.253 56.400 0.153 0.000 1.774 151 E CB -0.063 29.550 29.700 -0.146 0.000 1.460 151 E HN 0.497 nan 8.360 nan 0.000 0.449 155 V N 1.866 122.075 119.914 0.492 0.000 2.364 155 V HA 0.363 4.482 4.120 -0.001 0.000 0.272 155 V C 0.136 176.327 176.094 0.162 0.000 1.036 155 V CA -0.788 61.719 62.300 0.345 0.000 0.880 155 V CB 1.242 33.257 31.823 0.319 0.000 0.991 155 V HN 0.426 nan 8.190 nan 0.000 0.460 156 L N 6.174 127.301 121.223 -0.161 0.000 2.361 156 L HA 0.338 4.677 4.340 -0.001 0.000 0.278 156 L C 0.526 177.267 176.870 -0.215 0.000 1.113 156 L CA 0.764 55.237 54.840 -0.612 0.000 0.849 156 L CB 0.366 42.022 42.059 -0.671 0.000 1.155 156 L HN 0.620 nan 8.230 nan 0.000 0.452 157 L N 4.989 126.092 121.223 -0.200 0.000 2.701 157 L HA 0.564 4.903 4.340 -0.001 0.000 0.238 157 L C 0.837 177.679 176.870 -0.046 0.000 1.106 157 L CA 0.251 55.068 54.840 -0.039 0.000 0.898 157 L CB 0.182 42.233 42.059 -0.013 0.000 1.188 157 L HN 0.817 nan 8.230 nan 0.000 0.508 158 G N -0.313 108.389 108.800 -0.165 0.000 2.349 158 G HA2 0.390 4.349 3.960 -0.001 0.000 0.294 158 G HA3 0.390 4.349 3.960 -0.001 0.000 0.294 158 G C -2.085 172.644 174.900 -0.284 0.000 1.380 158 G CA -0.337 44.513 45.100 -0.417 0.000 0.811 158 G HN -0.138 nan 8.290 nan 0.000 0.519 159 E N -0.302 119.717 120.200 -0.301 0.000 2.372 159 E HA 0.381 4.730 4.350 -0.001 0.000 0.279 159 E C -0.406 176.228 176.600 0.057 0.000 0.946 159 E CA -0.786 55.627 56.400 0.022 0.000 0.769 159 E CB 1.215 30.987 29.700 0.121 0.000 1.230 159 E HN 0.471 nan 8.360 nan 0.000 0.442 160 N N 1.985 120.754 118.700 0.116 0.000 2.707 160 N HA -0.275 4.464 4.740 -0.001 0.000 0.253 160 N C 0.622 176.020 175.510 -0.187 0.000 0.998 160 N CA 1.660 54.684 53.050 -0.044 0.000 0.751 160 N CB -1.226 37.233 38.487 -0.045 0.000 0.920 160 N HN 0.950 nan 8.380 nan 0.000 0.539 161 G N -0.535 108.001 108.800 -0.440 0.000 2.284 161 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.247 161 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.247 161 G C -0.123 174.665 174.900 -0.188 0.000 1.012 161 G CA 0.615 45.430 45.100 -0.474 0.000 0.618 161 G HN 0.661 nan 8.290 nan 0.000 0.521 162 E N 1.350 121.433 120.200 -0.196 0.000 2.152 162 E HA 0.464 4.813 4.350 -0.001 0.000 0.285 162 E C 0.320 176.627 176.600 -0.489 0.000 1.043 162 E CA -0.884 55.334 56.400 -0.303 0.000 0.839 162 E CB 0.191 29.680 29.700 -0.351 0.000 1.069 162 E HN 0.166 nan 8.360 nan 0.000 0.399 163 I N 6.346 126.740 120.570 -0.294 0.000 2.337 163 I HA 0.036 4.206 4.170 -0.001 0.000 0.291 163 I C 0.396 176.364 176.117 -0.248 0.000 1.046 163 I CA -0.170 60.977 61.300 -0.254 0.000 1.324 163 I CB -0.121 37.833 38.000 -0.077 0.000 1.409 163 I HN 0.712 nan 8.210 nan 0.000 0.494 164 F N 5.244 125.156 119.950 -0.064 0.000 2.661 164 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 164 F C 1.095 176.805 175.800 -0.151 0.000 1.137 164 F CA 0.074 58.010 58.000 -0.107 0.000 1.454 164 F CB -0.408 38.509 39.000 -0.138 0.000 1.103 164 F HN 0.344 nan 8.300 nan 0.000 0.577 165 V N -2.680 117.246 119.914 0.021 0.000 2.919 165 V HA 0.989 5.108 4.120 -0.001 0.000 0.316 165 V C 0.272 176.378 176.094 0.020 0.000 1.077 165 V CA -0.796 61.476 62.300 -0.047 0.000 0.977 165 V CB 1.062 32.883 31.823 -0.003 0.000 1.039 165 V HN 0.006 nan 8.190 nan 0.000 0.441 166 G N 0.157 108.981 108.800 0.039 0.000 2.613 166 G HA2 0.452 4.411 3.960 -0.001 0.000 0.303 166 G HA3 0.452 4.411 3.960 -0.001 0.000 0.303 166 G C 0.205 175.150 174.900 0.074 0.000 1.312 166 G CA 0.099 45.229 45.100 0.051 0.000 1.036 166 G HN 0.960 nan 8.290 nan 0.000 0.513 167 E N -0.878 119.353 120.200 0.051 0.000 2.051 167 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 167 E C 2.064 178.671 176.600 0.013 0.000 0.991 167 E CA 1.500 57.919 56.400 0.032 0.000 0.799 167 E CB 0.022 29.752 29.700 0.049 0.000 0.748 167 E HN 0.668 nan 8.360 nan 0.000 0.449 168 E N -0.670 119.550 120.200 0.033 0.000 2.077 168 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 168 E C 1.931 178.541 176.600 0.016 0.000 0.989 168 E CA 1.134 57.543 56.400 0.015 0.000 0.800 168 E CB -0.231 29.486 29.700 0.029 0.000 0.746 168 E HN 0.357 nan 8.360 nan 0.000 0.452 169 Y N 0.765 121.028 120.300 -0.061 0.000 2.114 169 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 169 Y C 2.085 177.916 175.900 -0.114 0.000 1.143 169 Y CA 1.691 59.747 58.100 -0.073 0.000 1.135 169 Y CB -0.432 37.994 38.460 -0.056 0.000 0.980 169 Y HN 0.188 nan 8.280 nan 0.000 0.499 170 L N 1.201 122.402 121.223 -0.037 0.000 2.127 170 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 170 L C 2.009 178.698 176.870 -0.303 0.000 1.089 170 L CA 2.318 57.035 54.840 -0.204 0.000 0.757 170 L CB -1.137 40.862 42.059 -0.099 0.000 0.899 170 L HN 0.386 nan 8.230 nan 0.000 0.434 171 N N -0.258 118.309 118.700 -0.221 0.000 2.084 171 N HA -0.227 4.512 4.740 -0.001 0.000 0.190 171 N C 1.768 177.130 175.510 -0.246 0.000 1.030 171 N CA 1.816 54.732 53.050 -0.224 0.000 0.849 171 N CB -0.071 38.322 38.487 -0.157 0.000 1.012 171 N HN 0.397 nan 8.380 nan 0.000 0.423 172 K N -0.078 120.160 120.400 -0.269 0.000 2.026 172 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 172 K C 1.865 178.275 176.600 -0.317 0.000 1.048 172 K CA 1.029 57.155 56.287 -0.268 0.000 0.929 172 K CB -0.153 32.174 32.500 -0.289 0.000 0.713 172 K HN 0.209 nan 8.250 nan 0.000 0.439 173 I N 1.202 121.496 120.570 -0.460 0.000 2.127 173 I HA -0.245 3.925 4.170 -0.001 0.000 0.241 173 I C 2.448 178.341 176.117 -0.373 0.000 1.075 173 I CA 1.285 62.308 61.300 -0.462 0.000 1.334 173 I CB -1.216 36.393 38.000 -0.651 0.000 1.040 173 I HN -0.074 nan 8.210 nan 0.000 0.405 174 V N 1.018 120.688 119.914 -0.406 0.000 2.282 174 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 174 V C 2.501 178.512 176.094 -0.138 0.000 1.057 174 V CA 1.968 64.114 62.300 -0.257 0.000 1.032 174 V CB -0.777 30.887 31.823 -0.266 0.000 0.645 174 V HN 0.441 nan 8.190 nan 0.000 0.447 175 E N -0.167 119.939 120.200 -0.157 0.000 2.070 175 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 175 E C 2.127 178.675 176.600 -0.086 0.000 1.004 175 E CA 1.818 58.150 56.400 -0.113 0.000 0.805 175 E CB -0.284 29.346 29.700 -0.117 0.000 0.744 175 E HN 0.591 nan 8.360 nan 0.000 0.451 176 I N 0.994 121.507 120.570 -0.095 0.000 2.226 176 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 176 I C 2.553 178.658 176.117 -0.019 0.000 1.100 176 I CA 0.956 62.217 61.300 -0.064 0.000 1.374 176 I CB -0.352 37.606 38.000 -0.070 0.000 1.057 176 I HN 0.093 nan 8.210 nan 0.000 0.413 177 A N 0.998 123.848 122.820 0.049 0.000 1.898 177 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 177 A C 2.064 179.677 177.584 0.048 0.000 1.181 177 A CA 1.759 53.881 52.037 0.142 0.000 0.620 177 A CB -0.596 18.648 19.000 0.406 0.000 0.819 177 A HN 0.396 nan 8.150 nan 0.000 0.442 178 N N 0.630 119.338 118.700 0.014 0.000 2.188 178 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 178 N C 1.121 176.593 175.510 -0.062 0.000 1.018 178 N CA 1.366 54.406 53.050 -0.017 0.000 0.858 178 N CB -0.437 38.031 38.487 -0.032 0.000 0.989 178 N HN 0.436 nan 8.380 nan 0.000 0.426 179 D N 0.986 121.339 120.400 -0.079 0.000 2.123 179 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 179 D C 0.856 177.044 176.300 -0.186 0.000 0.992 179 D CA 0.938 54.872 54.000 -0.109 0.000 0.833 179 D CB 0.049 40.791 40.800 -0.096 0.000 0.954 179 D HN 0.284 nan 8.370 nan 0.000 0.455 183 R N 0.489 120.868 120.500 -0.203 0.000 2.115 183 R HA 0.051 4.390 4.340 -0.001 0.000 0.226 183 R C 1.457 177.682 176.300 -0.125 0.000 1.100 183 R CA 1.321 57.298 56.100 -0.206 0.000 0.980 183 R CB -0.137 29.983 30.300 -0.300 0.000 0.875 183 R HN -0.016 nan 8.270 nan 0.000 0.445 184 F N 1.902 121.826 119.950 -0.043 0.000 2.102 184 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 184 F C 2.247 178.061 175.800 0.023 0.000 1.105 184 F CA 1.137 59.120 58.000 -0.029 0.000 1.239 184 F CB -0.462 38.558 39.000 0.032 0.000 0.991 184 F HN -0.181 nan 8.300 nan 0.000 0.474 185 K N 0.983 121.521 120.400 0.229 0.000 2.032 185 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 185 K C 1.848 178.514 176.600 0.110 0.000 1.048 185 K CA 1.823 58.204 56.287 0.156 0.000 0.927 185 K CB -1.160 31.406 32.500 0.111 0.000 0.712 185 K HN 0.555 nan 8.250 nan 0.000 0.441 186 E N 1.363 121.600 120.200 0.061 0.000 2.072 186 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 186 E C 1.791 178.419 176.600 0.047 0.000 0.985 186 E CA 0.960 57.382 56.400 0.036 0.000 0.801 186 E CB -0.243 29.455 29.700 -0.004 0.000 0.750 186 E HN 0.226 nan 8.360 nan 0.000 0.452 187 K N 0.034 120.446 120.400 0.020 0.000 2.211 187 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 187 K C 1.935 178.705 176.600 0.284 0.000 1.050 187 K CA 0.590 56.871 56.287 -0.011 0.000 0.945 187 K CB -0.013 32.238 32.500 -0.414 0.000 0.732 187 K HN 0.069 nan 8.250 nan 0.000 0.451 188 L N 1.234 122.650 121.223 0.322 0.000 2.313 188 L HA -0.066 4.273 4.340 -0.001 0.000 0.214 188 L C 1.697 178.672 176.870 0.174 0.000 1.119 188 L CA 1.528 56.578 54.840 0.350 0.000 0.809 188 L CB -0.041 42.184 42.059 0.278 0.000 0.933 188 L HN -0.014 nan 8.230 nan 0.000 0.449 189 K N -0.738 119.742 120.400 0.132 0.000 2.098 189 K HA -0.021 4.299 4.320 -0.001 0.000 0.203 189 K C 2.168 178.813 176.600 0.075 0.000 1.051 189 K CA 0.719 57.055 56.287 0.082 0.000 0.957 189 K CB -0.060 32.476 32.500 0.061 0.000 0.738 189 K HN 0.250 nan 8.250 nan 0.000 0.447 190 R N 1.050 121.604 120.500 0.090 0.000 2.083 190 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 190 R C 2.402 178.752 176.300 0.082 0.000 1.137 190 R CA 1.141 57.287 56.100 0.077 0.000 0.951 190 R CB -0.522 29.824 30.300 0.078 0.000 0.851 190 R HN 0.058 nan 8.270 nan 0.000 0.434 191 L N 1.335 122.635 121.223 0.129 0.000 2.042 191 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 191 L C 2.042 178.914 176.870 0.002 0.000 1.076 191 L CA 1.890 56.767 54.840 0.061 0.000 0.749 191 L CB -0.403 41.664 42.059 0.012 0.000 0.893 191 L HN 0.184 nan 8.230 nan 0.000 0.432 192 E N -0.942 119.267 120.200 0.014 0.000 2.150 192 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 192 E C 2.159 178.762 176.600 0.005 0.000 0.985 192 E CA 1.120 57.519 56.400 -0.001 0.000 0.814 192 E CB -0.029 29.677 29.700 0.010 0.000 0.752 192 E HN 0.762 nan 8.360 nan 0.000 0.466 193 S N 0.240 115.950 115.700 0.017 0.000 2.406 193 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 193 S C 1.638 176.245 174.600 0.012 0.000 1.020 193 S CA 0.638 58.847 58.200 0.016 0.000 0.965 193 S CB -0.047 63.165 63.200 0.021 0.000 0.798 193 S HN 0.134 nan 8.310 nan 0.000 0.488 194 K N 0.061 120.467 120.400 0.010 0.000 2.393 194 K HA 0.328 4.648 4.320 -0.001 0.000 0.193 194 K C 1.423 178.020 176.600 -0.006 0.000 1.026 194 K CA 0.089 56.380 56.287 0.006 0.000 1.064 194 K CB -0.139 32.367 32.500 0.011 0.000 0.833 194 K HN 0.251 nan 8.250 nan 0.000 0.521 195 I N 3.169 123.728 120.570 -0.017 0.000 2.493 195 I HA -0.267 3.902 4.170 -0.001 0.000 0.254 195 I C 1.444 177.557 176.117 -0.007 0.000 1.160 195 I CA 1.281 62.561 61.300 -0.034 0.000 1.445 195 I CB -0.307 37.660 38.000 -0.054 0.000 1.086 195 I HN 0.229 nan 8.210 nan 0.000 0.433 196 N N 1.462 120.165 118.700 0.006 0.000 2.104 196 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 196 N C 1.853 177.379 175.510 0.027 0.000 1.024 196 N CA 1.657 54.719 53.050 0.020 0.000 0.853 196 N CB -1.049 37.448 38.487 0.018 0.000 1.008 196 N HN 0.292 nan 8.380 nan 0.000 0.424 197 A N 0.198 123.031 122.820 0.022 0.000 2.019 197 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 197 A C 2.081 179.687 177.584 0.037 0.000 1.164 197 A CA 0.878 52.931 52.037 0.026 0.000 0.644 197 A CB -0.772 18.240 19.000 0.019 0.000 0.805 197 A HN 0.319 nan 8.150 nan 0.000 0.449 198 L N 0.108 121.356 121.223 0.041 0.000 2.265 198 L HA -0.016 4.324 4.340 -0.001 0.000 0.215 198 L C 0.733 177.673 176.870 0.118 0.000 1.117 198 L CA 0.740 55.625 54.840 0.075 0.000 0.782 198 L CB -0.709 41.379 42.059 0.048 0.000 0.914 198 L HN 0.309 nan 8.230 nan 0.000 0.441 199 N N 1.491 120.246 118.700 0.091 0.000 2.427 199 N HA 0.048 4.787 4.740 -0.001 0.000 0.269 199 N C 0.104 175.650 175.510 0.060 0.000 1.235 199 N CA 0.331 53.434 53.050 0.089 0.000 0.934 199 N CB 0.045 38.574 38.487 0.070 0.000 1.121 199 N HN 0.265 nan 8.380 nan 0.000 0.480 200 R N 0.000 120.530 120.500 0.051 0.000 2.786 200 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 200 R CA 0.000 56.116 56.100 0.027 0.000 0.921 200 R CB 0.000 30.314 30.300 0.023 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535