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 1xdk_1_F DATA FIRST_RESID 175 DATA SEQUENCE AELDDLTEKI RKAHQETFPS LCQLGKYTTN SSADHRVRLD LGLWDKFSEL DATA SEQUENCE ATKCIIKIVE FAKRLPGFTG LTIADQITLL KAACLDILIL RICTRYTPEQ DATA SEQUENCE DTMTFSDGLT LNRTQMHNAG FGPLTDLVFT FANQLLPLEM DDTETGLLSA DATA SEQUENCE ICLICGDRQD LEEPTKVDKL QEPLLEALKI YIRKRRPSKP HMFPKILMKI DATA SEQUENCE TDLRSISAKG AERVITLKME IPGSMPPLIQ EMLENSEGHE PLTPS 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.588 177.584 0.006 0.000 1.274 175 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 175 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 176 E N 0.094 120.298 120.200 0.007 0.000 2.465 176 E HA 0.167 4.517 4.350 0.000 0.000 0.191 176 E C 0.834 177.442 176.600 0.014 0.000 1.053 176 E CA 0.216 56.623 56.400 0.010 0.000 0.869 176 E CB 0.019 29.724 29.700 0.008 0.000 0.977 176 E HN 0.477 nan 8.360 nan 0.000 0.483 177 L N 1.013 122.244 121.223 0.014 0.000 2.650 177 L HA 0.095 4.435 4.340 0.000 0.000 0.235 177 L C 0.261 177.148 176.870 0.028 0.000 1.149 177 L CA 1.041 55.892 54.840 0.017 0.000 0.887 177 L CB 0.139 42.205 42.059 0.013 0.000 1.021 177 L HN -0.105 nan 8.230 nan 0.000 0.441 178 D N -1.525 118.895 120.400 0.032 0.000 2.369 178 D HA -0.024 4.617 4.640 0.000 0.000 0.211 178 D C 1.398 177.725 176.300 0.045 0.000 1.077 178 D CA 0.450 54.480 54.000 0.050 0.000 0.842 178 D CB 0.376 41.208 40.800 0.053 0.000 0.947 178 D HN 0.441 nan 8.370 nan 0.000 0.509 179 D N 0.130 120.548 120.400 0.031 0.000 2.149 179 D HA -0.102 4.538 4.640 0.000 0.000 0.201 179 D C 1.935 178.249 176.300 0.025 0.000 0.972 179 D CA 0.593 54.608 54.000 0.026 0.000 0.835 179 D CB 0.250 41.061 40.800 0.018 0.000 0.966 179 D HN 0.133 nan 8.370 nan 0.000 0.476 180 L N -0.134 121.103 121.223 0.023 0.000 2.023 180 L HA -0.043 4.297 4.340 0.000 0.000 0.205 180 L C 2.153 179.036 176.870 0.022 0.000 1.073 180 L CA 1.668 56.518 54.840 0.017 0.000 0.745 180 L CB -0.951 41.117 42.059 0.015 0.000 0.900 180 L HN -0.021 nan 8.230 nan 0.000 0.435 181 T N -0.330 114.246 114.554 0.037 0.000 2.544 181 T HA -0.290 4.060 4.350 0.000 0.000 0.264 181 T C 1.683 176.409 174.700 0.043 0.000 1.096 181 T CA 1.782 63.907 62.100 0.042 0.000 1.181 181 T CB -0.467 68.460 68.868 0.099 0.000 0.864 181 T HN 0.419 nan 8.240 nan 0.000 0.415 182 E N 1.370 121.608 120.200 0.064 0.000 2.113 182 E HA -0.226 4.124 4.350 0.000 0.000 0.210 182 E C 2.103 178.732 176.600 0.048 0.000 1.040 182 E CA 1.890 58.328 56.400 0.064 0.000 0.847 182 E CB -0.376 29.358 29.700 0.058 0.000 0.755 182 E HN 0.485 nan 8.360 nan 0.000 0.459 183 K N -0.397 120.023 120.400 0.032 0.000 2.032 183 K HA -0.126 4.194 4.320 0.000 0.000 0.209 183 K C 2.331 178.944 176.600 0.023 0.000 1.048 183 K CA 1.765 58.064 56.287 0.020 0.000 0.927 183 K CB -0.293 32.208 32.500 0.001 0.000 0.712 183 K HN 0.212 nan 8.250 nan 0.000 0.441 184 I N 0.446 121.027 120.570 0.019 0.000 2.142 184 I HA -0.301 3.869 4.170 0.000 0.000 0.240 184 I C 2.659 178.867 176.117 0.152 0.000 1.078 184 I CA 1.145 62.471 61.300 0.044 0.000 1.343 184 I CB -0.395 37.628 38.000 0.038 0.000 1.046 184 I HN 0.234 nan 8.210 nan 0.000 0.405 185 R N 1.495 122.058 120.500 0.105 0.000 2.170 185 R HA -0.221 4.119 4.340 0.000 0.000 0.242 185 R C 2.128 178.521 176.300 0.155 0.000 1.145 185 R CA 1.650 57.827 56.100 0.128 0.000 0.984 185 R CB -0.073 30.266 30.300 0.066 0.000 0.869 185 R HN 0.386 nan 8.270 nan 0.000 0.455 186 K N -0.674 119.796 120.400 0.116 0.000 2.076 186 K HA -0.005 4.315 4.320 0.000 0.000 0.204 186 K C 2.063 178.738 176.600 0.126 0.000 1.051 186 K CA 1.065 57.410 56.287 0.096 0.000 0.949 186 K CB -0.043 32.494 32.500 0.061 0.000 0.726 186 K HN 0.163 nan 8.250 nan 0.000 0.443 187 A N 0.886 123.800 122.820 0.156 0.000 1.902 187 A HA -0.226 4.094 4.320 0.000 0.000 0.217 187 A C 1.938 179.777 177.584 0.424 0.000 1.181 187 A CA 1.835 54.001 52.037 0.216 0.000 0.623 187 A CB -0.760 18.283 19.000 0.071 0.000 0.818 187 A HN 0.375 nan 8.150 nan 0.000 0.443 188 H N -0.119 119.199 119.070 0.413 0.000 2.253 188 H HA -0.141 4.415 4.556 0.000 0.000 0.296 188 H C 2.110 177.531 175.328 0.154 0.000 1.074 188 H CA 2.349 58.530 56.048 0.221 0.000 1.263 188 H CB -0.509 29.321 29.762 0.114 0.000 1.363 188 H HN 0.540 nan 8.280 nan 0.000 0.489 189 Q N -0.234 119.561 119.800 -0.008 0.000 2.217 189 Q HA -0.205 4.136 4.340 0.000 0.000 0.209 189 Q C 1.773 177.734 176.000 -0.065 0.000 0.988 189 Q CA 1.983 57.734 55.803 -0.086 0.000 0.878 189 Q CB -0.047 28.701 28.738 0.016 0.000 0.909 189 Q HN 0.698 nan 8.270 nan 0.000 0.424 190 E N -0.936 119.268 120.200 0.007 0.000 2.479 190 E HA -0.030 4.320 4.350 0.000 0.000 0.193 190 E C 1.146 177.762 176.600 0.027 0.000 1.049 190 E CA 0.988 57.397 56.400 0.014 0.000 0.870 190 E CB 0.541 30.262 29.700 0.036 0.000 0.944 190 E HN 0.379 nan 8.360 nan 0.000 0.492 191 T N -2.077 112.502 114.554 0.043 0.000 3.040 191 T HA 0.199 4.549 4.350 0.000 0.000 0.266 191 T C -0.012 174.751 174.700 0.105 0.000 1.005 191 T CA -0.430 61.716 62.100 0.078 0.000 0.906 191 T CB 0.091 69.048 68.868 0.149 0.000 1.082 191 T HN 0.054 nan 8.240 nan 0.000 0.531 192 F N 3.324 123.137 119.950 -0.228 0.000 3.051 192 F HA 0.422 4.949 4.527 0.000 0.000 0.363 192 F C -2.812 172.838 175.800 -0.251 0.000 1.257 192 F CA -2.033 55.809 58.000 -0.263 0.000 1.126 192 F CB 1.806 40.578 39.000 -0.381 0.000 1.476 192 F HN -0.153 nan 8.300 nan 0.000 0.576 193 P HA 0.151 nan 4.420 nan 0.000 0.271 193 P C -0.474 176.489 177.300 -0.562 0.000 1.218 193 P CA -0.004 62.836 63.100 -0.434 0.000 0.780 193 P CB 1.382 32.903 31.700 -0.298 0.000 0.901 194 S N 1.611 117.130 115.700 -0.303 0.000 2.596 194 S HA 0.027 4.497 4.470 0.000 0.000 0.260 194 S C 1.303 175.780 174.600 -0.204 0.000 1.336 194 S CA -0.590 57.483 58.200 -0.212 0.000 0.993 194 S CB 0.122 63.263 63.200 -0.098 0.000 0.923 194 S HN 0.500 nan 8.310 nan 0.000 0.567 195 L N 1.320 122.464 121.223 -0.131 0.000 2.240 195 L HA 0.035 4.375 4.340 0.000 0.000 0.211 195 L C 2.109 178.934 176.870 -0.075 0.000 1.106 195 L CA 1.351 56.128 54.840 -0.104 0.000 0.793 195 L CB -0.818 41.202 42.059 -0.066 0.000 0.927 195 L HN 0.958 nan 8.230 nan 0.000 0.446 196 C N -1.035 118.229 119.300 -0.061 0.000 2.539 196 C HA 0.080 4.541 4.460 0.000 0.000 0.268 196 C C 2.106 177.070 174.990 -0.043 0.000 1.395 196 C CA 0.282 59.274 59.018 -0.044 0.000 1.757 196 C CB -1.396 26.326 27.740 -0.030 0.000 1.851 196 C HN 0.745 nan 8.230 nan 0.000 0.545 197 Q N -0.426 119.338 119.800 -0.059 0.000 2.247 197 Q HA 0.374 4.714 4.340 0.000 0.000 0.204 197 Q C -0.189 175.779 176.000 -0.053 0.000 0.872 197 Q CA -0.267 55.505 55.803 -0.052 0.000 0.951 197 Q CB 0.102 28.806 28.738 -0.058 0.000 1.099 197 Q HN 0.417 nan 8.270 nan 0.000 0.501 198 L N 1.786 122.975 121.223 -0.057 0.000 2.307 198 L HA 0.594 4.935 4.340 0.000 0.000 0.284 198 L C 0.083 176.948 176.870 -0.008 0.000 1.023 198 L CA -0.417 54.398 54.840 -0.041 0.000 0.810 198 L CB 1.613 43.632 42.059 -0.067 0.000 1.231 198 L HN 0.219 nan 8.230 nan 0.000 0.423 199 G N 3.889 112.699 108.800 0.017 0.000 2.333 199 G HA2 0.362 4.322 3.960 0.000 0.000 0.290 199 G HA3 0.362 4.322 3.960 0.000 0.000 0.290 199 G C -0.298 174.661 174.900 0.098 0.000 1.150 199 G CA -0.517 44.606 45.100 0.039 0.000 0.895 199 G HN 0.565 nan 8.290 nan 0.000 0.444 200 K N 1.381 121.835 120.400 0.091 0.000 2.205 200 K HA 0.405 4.725 4.320 0.000 0.000 0.279 200 K C -0.751 175.978 176.600 0.215 0.000 1.027 200 K CA -0.318 56.042 56.287 0.122 0.000 0.932 200 K CB 1.188 33.713 32.500 0.042 0.000 1.032 200 K HN 0.719 nan 8.250 nan 0.000 0.466 201 Y N -1.624 118.693 120.300 0.028 0.000 2.545 201 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 201 Y C -0.191 175.735 175.900 0.043 0.000 1.002 201 Y CA -1.183 56.933 58.100 0.027 0.000 1.039 201 Y CB 1.478 39.950 38.460 0.020 0.000 1.271 201 Y HN 0.647 nan 8.280 nan 0.000 0.467 202 T N -1.075 113.531 114.554 0.087 0.000 2.841 202 T HA 0.784 5.134 4.350 0.000 0.000 0.276 202 T C -0.596 174.139 174.700 0.058 0.000 1.003 202 T CA -0.437 61.660 62.100 -0.005 0.000 0.995 202 T CB 1.683 70.566 68.868 0.024 0.000 1.260 202 T HN 1.046 nan 8.240 nan 0.000 0.581 203 T N -0.611 113.963 114.554 0.033 0.000 2.821 203 T HA 0.455 4.805 4.350 0.000 0.000 0.306 203 T C -0.547 174.173 174.700 0.032 0.000 1.313 203 T CA -0.494 61.636 62.100 0.050 0.000 1.012 203 T CB 1.365 70.262 68.868 0.048 0.000 1.298 203 T HN 0.782 nan 8.240 nan 0.000 0.502 204 N N 0.579 119.296 118.700 0.029 0.000 2.227 204 N HA 0.140 4.880 4.740 0.000 0.000 0.196 204 N C 0.492 176.003 175.510 0.002 0.000 1.142 204 N CA 0.058 53.115 53.050 0.011 0.000 0.887 204 N CB 0.023 38.515 38.487 0.008 0.000 1.022 204 N HN 0.580 nan 8.380 nan 0.000 0.500 205 S N 0.374 116.082 115.700 0.015 0.000 2.515 205 S HA 0.211 4.681 4.470 0.000 0.000 0.285 205 S C 0.402 175.008 174.600 0.010 0.000 1.265 205 S CA -0.165 58.043 58.200 0.012 0.000 1.079 205 S CB 0.027 63.244 63.200 0.028 0.000 0.877 205 S HN 0.278 nan 8.310 nan 0.000 0.493 206 S N 1.178 116.869 115.700 -0.015 0.000 3.672 206 S HA -0.178 4.292 4.470 0.000 0.000 0.319 206 S C 0.895 175.473 174.600 -0.037 0.000 1.151 206 S CA 0.511 58.699 58.200 -0.021 0.000 0.911 206 S CB -1.911 61.310 63.200 0.036 0.000 0.939 206 S HN 1.441 nan 8.310 nan 0.000 0.524 207 A N -0.129 122.653 122.820 -0.063 0.000 2.220 207 A HA 0.189 4.509 4.320 0.000 0.000 0.211 207 A C 1.624 179.152 177.584 -0.094 0.000 1.176 207 A CA 0.610 52.617 52.037 -0.050 0.000 0.834 207 A CB 0.069 19.055 19.000 -0.024 0.000 0.868 207 A HN 0.471 nan 8.150 nan 0.000 0.488 208 D N 0.008 120.282 120.400 -0.210 0.000 2.183 208 D HA 0.060 4.700 4.640 0.000 0.000 0.205 208 D C 0.353 176.497 176.300 -0.259 0.000 0.962 208 D CA 1.124 54.945 54.000 -0.297 0.000 0.849 208 D CB 0.056 40.549 40.800 -0.513 0.000 0.978 208 D HN 0.772 nan 8.370 nan 0.000 0.488 209 H N -2.072 116.986 119.070 -0.020 0.000 3.024 209 H HA 0.387 4.943 4.556 0.000 0.000 0.324 209 H C -0.561 174.732 175.328 -0.058 0.000 1.347 209 H CA -0.851 55.170 56.048 -0.046 0.000 1.182 209 H CB 0.993 30.729 29.762 -0.042 0.000 1.889 209 H HN -0.279 nan 8.280 nan 0.000 0.528 210 R N 0.659 121.177 120.500 0.029 0.000 2.694 210 R HA 0.395 4.735 4.340 0.000 0.000 0.268 210 R C 0.006 176.319 176.300 0.022 0.000 1.061 210 R CA 0.236 56.274 56.100 -0.104 0.000 1.133 210 R CB 0.888 30.926 30.300 -0.436 0.000 1.020 210 R HN 0.510 nan 8.270 nan 0.000 0.475 211 V N 0.233 120.200 119.914 0.088 0.000 3.258 211 V HA 0.353 4.473 4.120 0.000 0.000 0.299 211 V C 0.494 176.700 176.094 0.186 0.000 1.376 211 V CA -0.989 61.382 62.300 0.120 0.000 1.063 211 V CB 1.947 33.834 31.823 0.106 0.000 1.103 211 V HN 0.724 nan 8.190 nan 0.000 0.451 212 R N 0.935 121.500 120.500 0.109 0.000 2.096 212 R HA 0.195 4.535 4.340 0.000 0.000 0.240 212 R C 0.392 176.718 176.300 0.042 0.000 1.139 212 R CA 2.588 58.731 56.100 0.071 0.000 0.952 212 R CB -0.175 30.136 30.300 0.018 0.000 0.854 212 R HN 0.830 nan 8.270 nan 0.000 0.436 213 L N 0.675 121.929 121.223 0.051 0.000 3.679 213 L HA 0.107 4.447 4.340 0.000 0.000 0.250 213 L C -2.053 174.861 176.870 0.074 0.000 0.994 213 L CA -0.500 54.363 54.840 0.037 0.000 1.310 213 L CB 0.944 42.971 42.059 -0.054 0.000 1.929 213 L HN 0.184 nan 8.230 nan 0.000 0.672 214 D N 4.715 125.179 120.400 0.107 0.000 2.368 214 D HA 0.087 4.727 4.640 0.000 0.000 0.268 214 D C 1.289 177.683 176.300 0.157 0.000 1.298 214 D CA 0.064 54.130 54.000 0.111 0.000 0.938 214 D CB 0.852 41.712 40.800 0.100 0.000 1.101 214 D HN 0.643 nan 8.370 nan 0.000 0.509 215 L N 3.673 124.983 121.223 0.145 0.000 2.081 215 L HA -0.127 4.213 4.340 0.000 0.000 0.212 215 L C 2.403 179.383 176.870 0.183 0.000 1.080 215 L CA 1.569 56.528 54.840 0.197 0.000 0.754 215 L CB -0.443 41.699 42.059 0.139 0.000 0.893 215 L HN 0.598 nan 8.230 nan 0.000 0.433 216 G N -0.132 108.737 108.800 0.115 0.000 2.484 216 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 216 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 216 G C 1.432 176.374 174.900 0.070 0.000 1.219 216 G CA 0.532 45.678 45.100 0.076 0.000 0.791 216 G HN 0.094 nan 8.290 nan 0.000 0.550 217 L N 0.127 121.404 121.223 0.090 0.000 1.991 217 L HA -0.151 4.189 4.340 0.000 0.000 0.221 217 L C 2.473 179.412 176.870 0.116 0.000 1.079 217 L CA 1.775 56.669 54.840 0.090 0.000 0.778 217 L CB -1.183 40.944 42.059 0.115 0.000 0.893 217 L HN 0.603 nan 8.230 nan 0.000 0.437 218 W N 0.922 122.257 121.300 0.059 0.000 2.308 218 W HA -0.276 4.384 4.660 0.000 0.000 0.301 218 W C 1.850 178.436 176.519 0.112 0.000 1.220 218 W CA 1.945 59.344 57.345 0.090 0.000 1.240 218 W CB -0.169 29.317 29.460 0.043 0.000 1.142 218 W HN 0.342 nan 8.180 nan 0.000 0.521 219 D N 0.324 120.552 120.400 -0.286 0.000 2.117 219 D HA -0.160 4.480 4.640 0.000 0.000 0.198 219 D C 2.043 178.146 176.300 -0.328 0.000 0.982 219 D CA 1.272 55.059 54.000 -0.356 0.000 0.828 219 D CB -0.310 40.425 40.800 -0.108 0.000 0.967 219 D HN 0.297 nan 8.370 nan 0.000 0.464 220 K N 0.462 120.737 120.400 -0.209 0.000 1.973 220 K HA -0.128 4.192 4.320 0.000 0.000 0.212 220 K C 2.165 178.564 176.600 -0.334 0.000 1.047 220 K CA 0.647 56.815 56.287 -0.199 0.000 0.937 220 K CB -0.637 31.789 32.500 -0.123 0.000 0.721 220 K HN 0.053 nan 8.250 nan 0.000 0.440 221 F N 2.874 122.556 119.950 -0.447 0.000 2.085 221 F HA -0.346 4.181 4.527 0.000 0.000 0.299 221 F C 2.424 177.915 175.800 -0.516 0.000 1.096 221 F CA 2.364 60.050 58.000 -0.522 0.000 1.227 221 F CB -0.543 38.245 39.000 -0.354 0.000 0.983 221 F HN 0.084 nan 8.300 nan 0.000 0.482 222 S N -0.614 114.561 115.700 -0.875 0.000 2.382 222 S HA -0.217 4.253 4.470 0.000 0.000 0.228 222 S C 1.950 176.210 174.600 -0.567 0.000 1.027 222 S CA 1.197 58.855 58.200 -0.904 0.000 0.991 222 S CB -0.655 61.832 63.200 -1.187 0.000 0.823 222 S HN 0.489 nan 8.310 nan 0.000 0.469 223 E N 1.708 121.632 120.200 -0.459 0.000 2.028 223 E HA -0.011 4.340 4.350 0.000 0.000 0.191 223 E C 2.109 178.548 176.600 -0.268 0.000 0.988 223 E CA 0.983 57.211 56.400 -0.286 0.000 0.799 223 E CB -0.498 29.074 29.700 -0.214 0.000 0.755 223 E HN 0.558 nan 8.360 nan 0.000 0.447 224 L N 0.456 121.479 121.223 -0.335 0.000 1.990 224 L HA -0.253 4.087 4.340 0.000 0.000 0.213 224 L C 2.672 179.397 176.870 -0.242 0.000 1.072 224 L CA 1.522 56.214 54.840 -0.247 0.000 0.755 224 L CB -0.774 41.108 42.059 -0.295 0.000 0.889 224 L HN 0.079 nan 8.230 nan 0.000 0.432 225 A N -0.016 122.532 122.820 -0.453 0.000 1.881 225 A HA -0.320 4.000 4.320 0.000 0.000 0.219 225 A C 2.367 179.849 177.584 -0.169 0.000 1.215 225 A CA 2.994 54.824 52.037 -0.345 0.000 0.648 225 A CB -1.366 17.331 19.000 -0.505 0.000 0.832 225 A HN 0.481 nan 8.150 nan 0.000 0.455 226 T N 0.217 114.667 114.554 -0.173 0.000 2.653 226 T HA -0.231 4.119 4.350 0.000 0.000 0.268 226 T C 1.873 176.538 174.700 -0.059 0.000 1.035 226 T CA 1.899 63.943 62.100 -0.093 0.000 1.154 226 T CB -0.349 68.463 68.868 -0.093 0.000 0.862 226 T HN 0.612 nan 8.240 nan 0.000 0.441 227 K N 0.258 120.618 120.400 -0.067 0.000 2.009 227 K HA -0.094 4.226 4.320 0.000 0.000 0.210 227 K C 2.722 179.320 176.600 -0.004 0.000 1.049 227 K CA 1.382 57.651 56.287 -0.030 0.000 0.929 227 K CB -0.835 31.647 32.500 -0.030 0.000 0.714 227 K HN 0.314 nan 8.250 nan 0.000 0.440 228 C N 1.360 120.660 119.300 0.001 0.000 2.413 228 C HA -0.115 4.345 4.460 0.000 0.000 0.276 228 C C 2.618 177.615 174.990 0.012 0.000 1.248 228 C CA 0.570 59.607 59.018 0.032 0.000 1.742 228 C CB -0.919 26.853 27.740 0.053 0.000 2.017 228 C HN 0.371 nan 8.230 nan 0.000 0.481 229 I N 0.433 121.001 120.570 -0.004 0.000 2.264 229 I HA -0.229 3.941 4.170 0.000 0.000 0.248 229 I C 2.190 178.315 176.117 0.012 0.000 1.111 229 I CA 1.742 63.043 61.300 0.002 0.000 1.382 229 I CB -0.349 37.651 38.000 -0.000 0.000 1.060 229 I HN 0.349 nan 8.210 nan 0.000 0.418 230 I N 0.298 120.875 120.570 0.012 0.000 2.142 230 I HA -0.282 3.889 4.170 0.000 0.000 0.240 230 I C 2.472 178.609 176.117 0.032 0.000 1.078 230 I CA 1.202 62.514 61.300 0.020 0.000 1.343 230 I CB -0.475 37.533 38.000 0.014 0.000 1.046 230 I HN 0.086 nan 8.210 nan 0.000 0.405 231 K N 0.800 121.223 120.400 0.038 0.000 2.160 231 K HA -0.118 4.202 4.320 0.000 0.000 0.206 231 K C 1.988 178.634 176.600 0.076 0.000 1.047 231 K CA 1.558 57.881 56.287 0.059 0.000 0.930 231 K CB -0.588 31.954 32.500 0.070 0.000 0.720 231 K HN 0.406 nan 8.250 nan 0.000 0.450 232 I N 0.298 120.896 120.570 0.046 0.000 2.394 232 I HA -0.213 3.957 4.170 0.000 0.000 0.251 232 I C 2.033 178.198 176.117 0.080 0.000 1.136 232 I CA 0.599 61.930 61.300 0.052 0.000 1.425 232 I CB -0.054 37.943 38.000 -0.005 0.000 1.079 232 I HN -0.164 nan 8.210 nan 0.000 0.425 233 V N 0.377 120.316 119.914 0.041 0.000 2.453 233 V HA -0.250 3.870 4.120 0.000 0.000 0.247 233 V C 2.359 178.452 176.094 -0.002 0.000 1.048 233 V CA 1.699 64.006 62.300 0.012 0.000 1.049 233 V CB -0.530 31.312 31.823 0.033 0.000 0.672 233 V HN 0.419 nan 8.190 nan 0.000 0.457 234 E N -0.171 120.053 120.200 0.040 0.000 2.031 234 E HA -0.269 4.081 4.350 0.000 0.000 0.193 234 E C 2.052 178.675 176.600 0.039 0.000 0.994 234 E CA 1.794 58.219 56.400 0.041 0.000 0.800 234 E CB -0.238 29.500 29.700 0.062 0.000 0.752 234 E HN 0.585 nan 8.360 nan 0.000 0.447 235 F N 0.927 120.837 119.950 -0.067 0.000 2.161 235 F HA -0.229 4.298 4.527 0.000 0.000 0.300 235 F C 1.900 177.595 175.800 -0.176 0.000 1.089 235 F CA 1.462 59.416 58.000 -0.076 0.000 1.282 235 F CB -0.268 38.705 39.000 -0.045 0.000 1.010 235 F HN 0.071 nan 8.300 nan 0.000 0.485 236 A N 1.096 123.772 122.820 -0.240 0.000 1.834 236 A HA -0.232 4.088 4.320 0.000 0.000 0.216 236 A C 2.258 179.389 177.584 -0.755 0.000 1.203 236 A CA 2.056 53.658 52.037 -0.724 0.000 0.621 236 A CB -0.911 17.644 19.000 -0.742 0.000 0.841 236 A HN 0.426 nan 8.150 nan 0.000 0.446 237 K N -0.722 119.474 120.400 -0.340 0.000 2.127 237 K HA -0.215 4.105 4.320 0.000 0.000 0.208 237 K C 2.052 178.612 176.600 -0.065 0.000 1.047 237 K CA 1.815 58.078 56.287 -0.040 0.000 0.927 237 K CB -0.233 32.289 32.500 0.036 0.000 0.716 237 K HN 0.320 nan 8.250 nan 0.000 0.450 238 R N 0.730 121.131 120.500 -0.165 0.000 2.316 238 R HA 0.075 4.415 4.340 0.000 0.000 0.202 238 R C 0.366 176.543 176.300 -0.206 0.000 1.029 238 R CA 0.141 56.151 56.100 -0.151 0.000 1.018 238 R CB -0.067 30.144 30.300 -0.147 0.000 0.888 238 R HN 0.084 nan 8.270 nan 0.000 0.471 239 L N 2.327 123.378 121.223 -0.287 0.000 2.360 239 L HA 0.211 4.551 4.340 0.000 0.000 0.276 239 L C -2.028 174.816 176.870 -0.042 0.000 1.121 239 L CA -2.155 52.543 54.840 -0.237 0.000 0.845 239 L CB 0.693 42.555 42.059 -0.328 0.000 1.143 239 L HN -0.219 nan 8.230 nan 0.000 0.452 240 P HA -0.062 nan 4.420 nan 0.000 0.256 240 P C 0.861 178.182 177.300 0.036 0.000 1.173 240 P CA 1.145 64.247 63.100 0.002 0.000 0.768 240 P CB 0.577 32.274 31.700 -0.006 0.000 0.758 241 G N 3.333 112.158 108.800 0.040 0.000 2.417 241 G HA2 -0.422 3.538 3.960 0.000 0.000 0.233 241 G HA3 -0.422 3.538 3.960 0.000 0.000 0.233 241 G C 0.984 175.913 174.900 0.049 0.000 1.103 241 G CA 0.309 45.429 45.100 0.033 0.000 0.647 241 G HN 0.481 nan 8.290 nan 0.000 0.512 242 F N 2.577 122.499 119.950 -0.047 0.000 2.045 242 F HA -0.196 4.331 4.527 0.000 0.000 0.297 242 F C 2.911 178.691 175.800 -0.033 0.000 1.114 242 F CA 3.627 61.600 58.000 -0.044 0.000 1.207 242 F CB -0.801 38.159 39.000 -0.067 0.000 0.964 242 F HN 0.299 nan 8.300 nan 0.000 0.486 243 T N -0.258 114.397 114.554 0.169 0.000 2.565 243 T HA -0.226 4.124 4.350 0.000 0.000 0.265 243 T C 1.435 176.091 174.700 -0.074 0.000 1.082 243 T CA 1.395 63.532 62.100 0.062 0.000 1.173 243 T CB -1.555 67.361 68.868 0.079 0.000 0.864 243 T HN 0.476 nan 8.240 nan 0.000 0.425 244 G N 2.376 111.146 108.800 -0.051 0.000 2.661 244 G HA2 0.420 4.380 3.960 0.000 0.000 0.292 244 G HA3 0.420 4.380 3.960 0.000 0.000 0.292 244 G C -0.746 174.083 174.900 -0.119 0.000 0.781 244 G CA -0.188 44.872 45.100 -0.067 0.000 1.860 244 G HN 0.343 nan 8.290 nan 0.000 0.512 245 L N 1.117 122.241 121.223 -0.166 0.000 2.731 245 L HA 0.375 4.715 4.340 0.000 0.000 0.256 245 L C 0.212 176.968 176.870 -0.190 0.000 0.947 245 L CA -0.489 54.227 54.840 -0.206 0.000 0.914 245 L CB 1.299 43.148 42.059 -0.351 0.000 1.470 245 L HN 0.280 nan 8.230 nan 0.000 0.421 246 T N 4.336 118.805 114.554 -0.143 0.000 2.946 246 T HA 0.128 4.478 4.350 0.000 0.000 0.312 246 T C 1.757 176.386 174.700 -0.118 0.000 1.066 246 T CA -0.072 61.965 62.100 -0.105 0.000 1.138 246 T CB 0.275 69.097 68.868 -0.077 0.000 1.014 246 T HN 0.417 nan 8.240 nan 0.000 0.544 247 I N 2.316 122.840 120.570 -0.077 0.000 2.163 247 I HA -0.124 4.046 4.170 0.000 0.000 0.240 247 I C 2.730 178.821 176.117 -0.042 0.000 1.081 247 I CA 1.464 62.730 61.300 -0.058 0.000 1.353 247 I CB -1.869 36.114 38.000 -0.028 0.000 1.054 247 I HN 0.821 nan 8.210 nan 0.000 0.407 248 A N 0.166 122.967 122.820 -0.032 0.000 2.024 248 A HA -0.240 4.080 4.320 0.000 0.000 0.220 248 A C 2.004 179.574 177.584 -0.024 0.000 1.164 248 A CA 2.051 54.076 52.037 -0.019 0.000 0.643 248 A CB -0.611 18.379 19.000 -0.017 0.000 0.806 248 A HN 0.377 nan 8.150 nan 0.000 0.451 249 D N -0.921 119.449 120.400 -0.049 0.000 2.162 249 D HA -0.068 4.572 4.640 0.000 0.000 0.203 249 D C 2.271 178.531 176.300 -0.068 0.000 0.967 249 D CA 1.079 55.044 54.000 -0.058 0.000 0.840 249 D CB -0.206 40.544 40.800 -0.083 0.000 0.972 249 D HN 0.596 nan 8.370 nan 0.000 0.482 250 Q N 0.041 119.768 119.800 -0.121 0.000 1.965 250 Q HA -0.063 4.278 4.340 0.000 0.000 0.200 250 Q C 2.472 178.525 176.000 0.087 0.000 0.981 250 Q CA 0.859 56.589 55.803 -0.122 0.000 0.834 250 Q CB -0.074 28.522 28.738 -0.237 0.000 0.900 250 Q HN 0.305 nan 8.270 nan 0.000 0.426 251 I N 0.487 121.093 120.570 0.060 0.000 2.236 251 I HA -0.346 3.824 4.170 0.000 0.000 0.249 251 I C 2.262 178.418 176.117 0.065 0.000 1.102 251 I CA 1.264 62.608 61.300 0.073 0.000 1.365 251 I CB -0.578 37.447 38.000 0.041 0.000 1.051 251 I HN 0.282 nan 8.210 nan 0.000 0.420 252 T N 1.247 115.826 114.554 0.041 0.000 2.701 252 T HA -0.101 4.249 4.350 0.000 0.000 0.263 252 T C 1.985 176.718 174.700 0.055 0.000 1.040 252 T CA 1.195 63.316 62.100 0.034 0.000 1.147 252 T CB -0.285 68.591 68.868 0.013 0.000 0.865 252 T HN 0.237 nan 8.240 nan 0.000 0.426 253 L N 0.458 121.729 121.223 0.079 0.000 2.042 253 L HA -0.102 4.238 4.340 0.000 0.000 0.210 253 L C 2.444 179.393 176.870 0.131 0.000 1.076 253 L CA 1.239 56.150 54.840 0.117 0.000 0.749 253 L CB -0.504 41.667 42.059 0.187 0.000 0.893 253 L HN 0.282 nan 8.230 nan 0.000 0.432 254 L N -1.087 120.231 121.223 0.158 0.000 2.072 254 L HA -0.154 4.186 4.340 0.000 0.000 0.205 254 L C 2.734 179.646 176.870 0.069 0.000 1.079 254 L CA 0.838 55.749 54.840 0.118 0.000 0.752 254 L CB -0.522 41.621 42.059 0.140 0.000 0.906 254 L HN 0.156 nan 8.230 nan 0.000 0.436 255 K N 0.494 120.932 120.400 0.063 0.000 2.063 255 K HA -0.167 4.153 4.320 0.000 0.000 0.208 255 K C 2.133 178.750 176.600 0.029 0.000 1.048 255 K CA 1.679 57.990 56.287 0.040 0.000 0.928 255 K CB -0.373 32.147 32.500 0.033 0.000 0.713 255 K HN 0.292 nan 8.250 nan 0.000 0.442 256 A N 0.563 123.402 122.820 0.032 0.000 1.969 256 A HA -0.014 4.306 4.320 0.000 0.000 0.218 256 A C 2.154 179.747 177.584 0.015 0.000 1.169 256 A CA 1.932 53.981 52.037 0.021 0.000 0.635 256 A CB -0.219 18.795 19.000 0.024 0.000 0.810 256 A HN 0.319 nan 8.150 nan 0.000 0.445 257 A N -2.000 120.835 122.820 0.025 0.000 2.140 257 A HA 0.134 4.454 4.320 0.000 0.000 0.209 257 A C 2.040 179.621 177.584 -0.004 0.000 1.181 257 A CA 0.837 52.881 52.037 0.012 0.000 0.824 257 A CB -1.189 17.828 19.000 0.030 0.000 0.879 257 A HN 0.636 nan 8.150 nan 0.000 0.480 258 C N -0.283 119.020 119.300 0.006 0.000 2.336 258 C HA -0.206 4.254 4.460 0.000 0.000 0.275 258 C C 2.351 177.329 174.990 -0.020 0.000 1.175 258 C CA 1.636 60.651 59.018 -0.004 0.000 1.771 258 C CB -1.290 26.456 27.740 0.010 0.000 2.030 258 C HN 0.603 nan 8.230 nan 0.000 0.442 259 L N 0.234 121.449 121.223 -0.013 0.000 2.265 259 L HA -0.111 4.229 4.340 0.000 0.000 0.215 259 L C 2.233 179.075 176.870 -0.048 0.000 1.117 259 L CA 1.867 56.697 54.840 -0.017 0.000 0.782 259 L CB -0.830 41.223 42.059 -0.010 0.000 0.914 259 L HN 0.527 nan 8.230 nan 0.000 0.441 260 D N 0.032 120.397 120.400 -0.060 0.000 2.084 260 D HA -0.173 4.467 4.640 0.000 0.000 0.196 260 D C 2.233 178.460 176.300 -0.123 0.000 0.985 260 D CA 1.116 55.059 54.000 -0.094 0.000 0.826 260 D CB 0.113 40.873 40.800 -0.067 0.000 0.978 260 D HN 0.230 nan 8.370 nan 0.000 0.456 261 I N 0.987 121.492 120.570 -0.110 0.000 2.226 261 I HA -0.211 3.960 4.170 0.000 0.000 0.245 261 I C 2.603 178.608 176.117 -0.186 0.000 1.100 261 I CA 0.650 61.853 61.300 -0.161 0.000 1.374 261 I CB -0.890 37.016 38.000 -0.156 0.000 1.057 261 I HN 0.069 nan 8.210 nan 0.000 0.413 262 L N 0.650 121.802 121.223 -0.118 0.000 2.012 262 L HA -0.236 4.104 4.340 0.000 0.000 0.210 262 L C 2.658 179.487 176.870 -0.068 0.000 1.073 262 L CA 1.562 56.356 54.840 -0.077 0.000 0.748 262 L CB -0.475 41.593 42.059 0.014 0.000 0.891 262 L HN 0.163 nan 8.230 nan 0.000 0.431 263 I N -0.809 119.716 120.570 -0.075 0.000 2.179 263 I HA -0.303 3.867 4.170 0.000 0.000 0.242 263 I C 2.554 178.578 176.117 -0.155 0.000 1.088 263 I CA 0.929 62.168 61.300 -0.103 0.000 1.357 263 I CB -0.408 37.471 38.000 -0.203 0.000 1.051 263 I HN 0.233 nan 8.210 nan 0.000 0.409 264 L N 1.391 122.503 121.223 -0.186 0.000 1.970 264 L HA -0.223 4.117 4.340 0.000 0.000 0.212 264 L C 2.691 179.481 176.870 -0.134 0.000 1.071 264 L CA 1.874 56.658 54.840 -0.093 0.000 0.751 264 L CB -0.793 41.199 42.059 -0.112 0.000 0.889 264 L HN 0.081 nan 8.230 nan 0.000 0.432 265 R N -0.787 119.526 120.500 -0.311 0.000 2.115 265 R HA -0.238 4.102 4.340 0.000 0.000 0.239 265 R C 2.255 178.437 176.300 -0.197 0.000 1.133 265 R CA 2.119 57.866 56.100 -0.587 0.000 0.935 265 R CB -0.877 28.782 30.300 -1.069 0.000 0.853 265 R HN 0.439 nan 8.270 nan 0.000 0.433 266 I N 0.438 120.946 120.570 -0.103 0.000 2.335 266 I HA -0.283 3.888 4.170 0.000 0.000 0.251 266 I C 1.735 177.808 176.117 -0.074 0.000 1.129 266 I CA 1.402 62.666 61.300 -0.060 0.000 1.402 266 I CB -0.113 37.826 38.000 -0.103 0.000 1.069 266 I HN 0.233 nan 8.210 nan 0.000 0.424 267 C N 0.471 119.742 119.300 -0.049 0.000 2.472 267 C HA -0.032 4.429 4.460 0.000 0.000 0.278 267 C C 2.494 177.508 174.990 0.041 0.000 1.447 267 C CA 1.240 60.240 59.018 -0.030 0.000 1.773 267 C CB -1.908 25.897 27.740 0.109 0.000 1.793 267 C HN 0.701 nan 8.230 nan 0.000 0.544 268 T N -2.638 111.967 114.554 0.085 0.000 3.129 268 T HA 0.084 4.434 4.350 0.000 0.000 0.251 268 T C 1.275 176.054 174.700 0.131 0.000 1.117 268 T CA 0.471 62.647 62.100 0.128 0.000 1.034 268 T CB -0.196 68.787 68.868 0.191 0.000 0.968 268 T HN 0.355 nan 8.240 nan 0.000 0.526 269 R N 0.670 121.227 120.500 0.095 0.000 2.609 269 R HA 0.262 4.602 4.340 0.000 0.000 0.326 269 R C -0.904 175.386 176.300 -0.017 0.000 1.090 269 R CA -0.430 55.678 56.100 0.014 0.000 1.072 269 R CB -0.367 29.912 30.300 -0.035 0.000 1.330 269 R HN 0.482 nan 8.270 nan 0.000 0.572 270 Y N 0.959 121.176 120.300 -0.137 0.000 2.327 270 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 270 Y C -0.283 175.554 175.900 -0.106 0.000 1.035 270 Y CA -0.376 57.616 58.100 -0.179 0.000 1.165 270 Y CB 1.204 39.530 38.460 -0.222 0.000 1.181 270 Y HN -0.153 nan 8.280 nan 0.000 0.494 271 T N 9.886 124.032 114.554 -0.679 0.000 2.853 271 T HA 0.225 4.575 4.350 0.000 0.000 0.317 271 T C -2.009 172.157 174.700 -0.890 0.000 1.059 271 T CA -1.248 60.514 62.100 -0.565 0.000 0.954 271 T CB 1.241 69.943 68.868 -0.276 0.000 0.994 271 T HN 0.497 nan 8.240 nan 0.000 0.479 272 P HA -0.232 nan 4.420 nan 0.000 0.208 272 P C 1.872 179.028 177.300 -0.239 0.000 1.180 272 P CA 1.154 63.942 63.100 -0.519 0.000 0.935 272 P CB 0.171 31.755 31.700 -0.193 0.000 0.785 273 E N -0.164 119.944 120.200 -0.153 0.000 2.149 273 E HA -0.304 4.047 4.350 0.000 0.000 0.215 273 E C 1.789 178.353 176.600 -0.060 0.000 1.055 273 E CA 1.842 58.195 56.400 -0.079 0.000 0.870 273 E CB -1.368 28.289 29.700 -0.071 0.000 0.764 273 E HN 0.304 nan 8.360 nan 0.000 0.463 274 Q N 0.490 120.235 119.800 -0.090 0.000 2.392 274 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 274 Q C -0.483 175.521 176.000 0.006 0.000 0.917 274 Q CA 0.699 56.478 55.803 -0.041 0.000 0.939 274 Q CB 0.032 28.743 28.738 -0.045 0.000 1.063 274 Q HN 0.322 nan 8.270 nan 0.000 0.516 275 D N 0.211 120.605 120.400 -0.009 0.000 2.828 275 D HA -0.142 4.498 4.640 0.000 0.000 0.241 275 D C -1.163 175.348 176.300 0.351 0.000 1.142 275 D CA 1.233 55.386 54.000 0.256 0.000 0.755 275 D CB -0.798 40.161 40.800 0.265 0.000 1.014 275 D HN 0.314 nan 8.370 nan 0.000 0.420 276 T N -1.425 113.232 114.554 0.171 0.000 2.868 276 T HA 0.733 5.083 4.350 0.000 0.000 0.306 276 T C 0.088 174.831 174.700 0.072 0.000 1.224 276 T CA -1.172 61.032 62.100 0.173 0.000 1.012 276 T CB 1.667 70.572 68.868 0.062 0.000 1.221 276 T HN 0.117 nan 8.240 nan 0.000 0.499 277 M N 1.522 121.140 119.600 0.030 0.000 2.535 277 M HA 0.544 5.024 4.480 0.000 0.000 0.314 277 M C -0.900 175.317 176.300 -0.139 0.000 1.153 277 M CA -0.704 54.519 55.300 -0.129 0.000 0.924 277 M CB 2.684 35.097 32.600 -0.311 0.000 1.710 277 M HN 0.747 nan 8.290 nan 0.000 0.451 278 T N 1.805 116.240 114.554 -0.199 0.000 2.812 278 T HA 0.615 4.965 4.350 0.000 0.000 0.282 278 T C -0.683 173.908 174.700 -0.182 0.000 0.990 278 T CA -0.443 61.589 62.100 -0.113 0.000 0.960 278 T CB 0.658 69.483 68.868 -0.072 0.000 0.948 278 T HN 0.246 nan 8.240 nan 0.000 0.438 279 F N 0.847 120.795 119.950 -0.003 0.000 2.370 279 F HA 0.308 4.835 4.527 0.000 0.000 0.319 279 F C 2.127 177.920 175.800 -0.012 0.000 1.129 279 F CA -0.582 57.433 58.000 0.025 0.000 1.109 279 F CB 0.674 39.693 39.000 0.031 0.000 1.262 279 F HN 0.502 nan 8.300 nan 0.000 0.534 280 S N 0.115 115.929 115.700 0.190 0.000 2.441 280 S HA -0.214 4.256 4.470 0.000 0.000 0.242 280 S C 1.199 175.836 174.600 0.060 0.000 1.018 280 S CA 1.688 59.918 58.200 0.051 0.000 0.988 280 S CB -0.533 62.700 63.200 0.055 0.000 0.778 280 S HN 0.709 nan 8.310 nan 0.000 0.498 281 D N -0.897 119.584 120.400 0.136 0.000 2.368 281 D HA 0.258 4.899 4.640 0.000 0.000 0.218 281 D C 1.151 177.622 176.300 0.285 0.000 1.112 281 D CA 0.653 54.756 54.000 0.172 0.000 0.834 281 D CB -0.384 40.534 40.800 0.196 0.000 0.953 281 D HN 0.342 nan 8.370 nan 0.000 0.505 282 G N 0.493 109.402 108.800 0.183 0.000 2.176 282 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 282 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 282 G C 0.090 174.980 174.900 -0.018 0.000 0.979 282 G CA 0.127 45.321 45.100 0.156 0.000 0.641 282 G HN 0.474 nan 8.290 nan 0.000 0.530 283 L N 2.405 123.523 121.223 -0.174 0.000 2.601 283 L HA 0.495 4.835 4.340 0.000 0.000 0.277 283 L C 0.253 177.030 176.870 -0.154 0.000 1.219 283 L CA 1.349 55.794 54.840 -0.658 0.000 0.915 283 L CB 0.493 42.348 42.059 -0.340 0.000 1.160 283 L HN 0.153 nan 8.230 nan 0.000 0.494 284 T N 7.033 121.455 114.554 -0.219 0.000 2.934 284 T HA 0.473 4.823 4.350 0.000 0.000 0.328 284 T C -0.231 174.487 174.700 0.029 0.000 1.068 284 T CA -0.386 61.699 62.100 -0.025 0.000 1.018 284 T CB 0.252 69.096 68.868 -0.040 0.000 1.009 284 T HN 0.409 nan 8.240 nan 0.000 0.471 285 L N 4.121 125.427 121.223 0.139 0.000 2.325 285 L HA 0.531 4.871 4.340 0.000 0.000 0.279 285 L C 0.736 177.710 176.870 0.172 0.000 1.054 285 L CA -1.158 53.780 54.840 0.164 0.000 0.804 285 L CB 0.876 43.101 42.059 0.277 0.000 1.200 285 L HN 0.583 nan 8.230 nan 0.000 0.436 286 N N 1.792 120.575 118.700 0.139 0.000 2.413 286 N HA 0.195 4.935 4.740 0.000 0.000 0.266 286 N C 0.685 176.287 175.510 0.155 0.000 1.238 286 N CA -0.624 52.516 53.050 0.150 0.000 0.972 286 N CB 0.550 39.083 38.487 0.077 0.000 1.210 286 N HN 0.469 nan 8.380 nan 0.000 0.547 287 R N -0.622 119.912 120.500 0.055 0.000 2.115 287 R HA -0.193 4.148 4.340 0.000 0.000 0.239 287 R C 1.390 177.613 176.300 -0.127 0.000 1.133 287 R CA 2.826 58.744 56.100 -0.304 0.000 0.935 287 R CB -0.927 29.003 30.300 -0.617 0.000 0.853 287 R HN 0.786 nan 8.270 nan 0.000 0.433 288 T N 0.829 115.335 114.554 -0.080 0.000 2.685 288 T HA -0.227 4.123 4.350 0.000 0.000 0.268 288 T C 1.789 176.530 174.700 0.068 0.000 1.034 288 T CA 1.825 63.905 62.100 -0.033 0.000 1.149 288 T CB -0.225 68.618 68.868 -0.041 0.000 0.860 288 T HN 0.472 nan 8.240 nan 0.000 0.449 289 Q N -0.252 119.598 119.800 0.083 0.000 2.172 289 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 289 Q C 2.386 178.493 176.000 0.178 0.000 0.964 289 Q CA 0.722 56.599 55.803 0.123 0.000 0.855 289 Q CB -0.189 28.614 28.738 0.109 0.000 0.918 289 Q HN 0.364 nan 8.270 nan 0.000 0.444 290 M N 0.059 119.770 119.600 0.186 0.000 2.149 290 M HA -0.190 4.290 4.480 0.000 0.000 0.261 290 M C 2.107 178.557 176.300 0.250 0.000 1.064 290 M CA 1.618 57.034 55.300 0.194 0.000 1.102 290 M CB -1.007 31.694 32.600 0.169 0.000 1.369 290 M HN 0.346 nan 8.290 nan 0.000 0.408 291 H N 0.733 119.865 119.070 0.103 0.000 2.260 291 H HA -0.053 4.503 4.556 0.000 0.000 0.304 291 H C 1.430 176.815 175.328 0.094 0.000 1.059 291 H CA 1.491 57.605 56.048 0.109 0.000 1.305 291 H CB -0.323 29.458 29.762 0.032 0.000 1.388 291 H HN 0.294 nan 8.280 nan 0.000 0.496 292 N N 1.063 120.008 118.700 0.408 0.000 2.405 292 N HA -0.138 4.602 4.740 0.000 0.000 0.189 292 N C 1.648 177.243 175.510 0.141 0.000 1.021 292 N CA 1.024 54.240 53.050 0.276 0.000 0.891 292 N CB -0.270 38.339 38.487 0.203 0.000 0.955 292 N HN 0.456 nan 8.380 nan 0.000 0.443 293 A N -0.489 122.406 122.820 0.124 0.000 2.178 293 A HA 0.400 4.720 4.320 0.000 0.000 0.211 293 A C 1.674 179.272 177.584 0.024 0.000 1.157 293 A CA 1.147 53.246 52.037 0.103 0.000 0.780 293 A CB 0.224 19.275 19.000 0.086 0.000 0.828 293 A HN 0.345 nan 8.150 nan 0.000 0.476 294 G N -2.626 106.116 108.800 -0.097 0.000 2.902 294 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 294 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 294 G C 0.599 175.277 174.900 -0.369 0.000 0.976 294 G CA 0.167 45.130 45.100 -0.229 0.000 0.794 294 G HN 0.238 nan 8.290 nan 0.000 0.557 295 F N 1.765 121.540 119.950 -0.291 0.000 2.325 295 F HA 0.302 4.829 4.527 0.000 0.000 0.299 295 F C 2.505 178.175 175.800 -0.217 0.000 1.090 295 F CA 1.970 59.866 58.000 -0.173 0.000 1.392 295 F CB -0.086 38.885 39.000 -0.048 0.000 1.053 295 F HN 0.518 nan 8.300 nan 0.000 0.521 296 G N 1.208 109.805 108.800 -0.338 0.000 2.698 296 G HA2 -0.376 3.584 3.960 0.000 0.000 0.337 296 G HA3 -0.376 3.584 3.960 0.000 0.000 0.337 296 G C -1.251 173.594 174.900 -0.091 0.000 1.286 296 G CA 0.576 45.287 45.100 -0.648 0.000 1.000 296 G HN 0.213 nan 8.290 nan 0.000 0.547 297 P HA 0.024 nan 4.420 nan 0.000 0.218 297 P C 2.133 179.482 177.300 0.081 0.000 1.148 297 P CA 1.218 64.356 63.100 0.064 0.000 0.822 297 P CB -0.097 31.616 31.700 0.021 0.000 0.784 298 L N -1.346 119.926 121.223 0.082 0.000 2.456 298 L HA -0.075 4.265 4.340 0.000 0.000 0.224 298 L C 1.804 178.803 176.870 0.213 0.000 1.148 298 L CA 1.661 56.578 54.840 0.128 0.000 0.825 298 L CB -1.334 40.794 42.059 0.116 0.000 0.937 298 L HN -0.032 nan 8.230 nan 0.000 0.450 299 T N -0.624 114.063 114.554 0.222 0.000 2.542 299 T HA -0.190 4.160 4.350 0.000 0.000 0.257 299 T C 1.314 176.108 174.700 0.157 0.000 1.111 299 T CA 1.636 63.864 62.100 0.213 0.000 1.203 299 T CB -0.332 68.637 68.868 0.168 0.000 0.866 299 T HN 0.387 nan 8.240 nan 0.000 0.399 300 D N 1.276 121.707 120.400 0.051 0.000 2.362 300 D HA -0.076 4.564 4.640 0.000 0.000 0.215 300 D C 1.991 178.359 176.300 0.113 0.000 0.978 300 D CA 0.597 54.616 54.000 0.032 0.000 0.921 300 D CB -0.196 40.601 40.800 -0.004 0.000 0.895 300 D HN 0.325 nan 8.370 nan 0.000 0.494 301 L N 0.672 121.970 121.223 0.124 0.000 2.095 301 L HA -0.107 4.233 4.340 0.000 0.000 0.204 301 L C 2.728 179.678 176.870 0.133 0.000 1.080 301 L CA 0.669 55.577 54.840 0.113 0.000 0.759 301 L CB -0.257 41.857 42.059 0.092 0.000 0.914 301 L HN 0.016 nan 8.230 nan 0.000 0.439 302 V N -4.340 115.668 119.914 0.156 0.000 2.488 302 V HA -0.171 3.949 4.120 0.000 0.000 0.246 302 V C 2.239 178.353 176.094 0.033 0.000 1.046 302 V CA 1.091 63.449 62.300 0.096 0.000 1.053 302 V CB -0.936 30.941 31.823 0.091 0.000 0.679 302 V HN 0.141 nan 8.190 nan 0.000 0.458 303 F N 1.929 121.805 119.950 -0.124 0.000 2.293 303 F HA -0.029 4.498 4.527 0.000 0.000 0.300 303 F C 2.571 178.241 175.800 -0.216 0.000 1.086 303 F CA 1.890 59.733 58.000 -0.262 0.000 1.375 303 F CB -0.957 37.920 39.000 -0.205 0.000 1.045 303 F HN 0.135 nan 8.300 nan 0.000 0.516 304 T N -0.303 114.305 114.554 0.090 0.000 2.737 304 T HA -0.199 4.151 4.350 0.000 0.000 0.265 304 T C 1.821 176.536 174.700 0.025 0.000 1.038 304 T CA 1.206 63.337 62.100 0.052 0.000 1.144 304 T CB -0.656 68.260 68.868 0.081 0.000 0.866 304 T HN 0.193 nan 8.240 nan 0.000 0.434 305 F N 2.180 122.079 119.950 -0.086 0.000 2.126 305 F HA -0.069 4.458 4.527 0.000 0.000 0.299 305 F C 2.445 178.155 175.800 -0.151 0.000 1.096 305 F CA 1.012 58.955 58.000 -0.095 0.000 1.255 305 F CB -0.617 38.334 39.000 -0.081 0.000 0.997 305 F HN 0.142 nan 8.300 nan 0.000 0.479 306 A N 0.461 123.227 122.820 -0.091 0.000 1.892 306 A HA -0.281 4.039 4.320 0.000 0.000 0.218 306 A C 2.175 179.608 177.584 -0.252 0.000 1.188 306 A CA 2.226 54.076 52.037 -0.311 0.000 0.631 306 A CB -1.066 17.399 19.000 -0.891 0.000 0.822 306 A HN 0.574 nan 8.150 nan 0.000 0.447 307 N N -0.718 117.843 118.700 -0.232 0.000 2.171 307 N HA -0.135 4.605 4.740 0.000 0.000 0.184 307 N C 1.896 177.342 175.510 -0.106 0.000 1.021 307 N CA 1.309 54.316 53.050 -0.071 0.000 0.854 307 N CB -0.305 38.173 38.487 -0.016 0.000 0.994 307 N HN 0.639 nan 8.380 nan 0.000 0.426 308 Q N 0.303 119.998 119.800 -0.176 0.000 2.308 308 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 308 Q C 1.641 177.466 176.000 -0.291 0.000 0.985 308 Q CA 0.843 56.510 55.803 -0.227 0.000 0.881 308 Q CB 0.059 28.622 28.738 -0.292 0.000 0.917 308 Q HN 0.186 nan 8.270 nan 0.000 0.443 309 L N -0.360 120.664 121.223 -0.331 0.000 2.162 309 L HA -0.064 4.276 4.340 0.000 0.000 0.205 309 L C 1.816 178.608 176.870 -0.129 0.000 1.086 309 L CA 1.160 55.829 54.840 -0.285 0.000 0.778 309 L CB -0.373 41.504 42.059 -0.304 0.000 0.928 309 L HN 0.210 nan 8.230 nan 0.000 0.446 310 L N -0.047 121.137 121.223 -0.065 0.000 1.997 310 L HA -0.252 4.088 4.340 0.000 0.000 0.216 310 L C -0.160 176.694 176.870 -0.027 0.000 1.074 310 L CA 1.690 56.520 54.840 -0.017 0.000 0.763 310 L CB -2.104 39.971 42.059 0.026 0.000 0.890 310 L HN 0.213 nan 8.230 nan 0.000 0.434 311 P HA -0.180 nan 4.420 nan 0.000 0.220 311 P C 1.558 178.838 177.300 -0.035 0.000 1.144 311 P CA 1.112 64.196 63.100 -0.027 0.000 0.800 311 P CB 0.048 31.729 31.700 -0.031 0.000 0.772 312 L N -0.768 120.420 121.223 -0.059 0.000 2.313 312 L HA -0.027 4.313 4.340 0.000 0.000 0.214 312 L C 0.685 177.539 176.870 -0.027 0.000 1.119 312 L CA 0.893 55.697 54.840 -0.060 0.000 0.809 312 L CB -1.563 40.442 42.059 -0.090 0.000 0.933 312 L HN 0.069 nan 8.230 nan 0.000 0.449 313 E N -0.200 119.989 120.200 -0.017 0.000 2.149 313 E HA -0.272 4.078 4.350 0.000 0.000 0.191 313 E C 0.249 176.857 176.600 0.014 0.000 1.384 313 E CA 0.086 56.488 56.400 0.003 0.000 0.698 313 E CB -1.428 28.280 29.700 0.013 0.000 1.086 313 E HN 0.458 nan 8.360 nan 0.000 0.338 314 M N 1.029 120.630 119.600 0.002 0.000 2.103 314 M HA 0.116 4.596 4.480 0.000 0.000 0.291 314 M C 0.795 177.111 176.300 0.027 0.000 1.216 314 M CA 0.391 55.696 55.300 0.008 0.000 1.132 314 M CB 0.295 32.884 32.600 -0.018 0.000 1.396 314 M HN 0.233 nan 8.290 nan 0.000 0.479 315 D N -1.083 119.332 120.400 0.026 0.000 2.687 315 D HA 0.245 4.885 4.640 0.000 0.000 0.264 315 D C -0.235 176.078 176.300 0.022 0.000 1.091 315 D CA -0.520 53.507 54.000 0.045 0.000 1.123 315 D CB 0.373 41.224 40.800 0.086 0.000 1.407 315 D HN 0.422 nan 8.370 nan 0.000 0.591 316 D N -0.743 119.698 120.400 0.069 0.000 2.104 316 D HA -0.138 4.502 4.640 0.000 0.000 0.194 316 D C 1.905 178.219 176.300 0.023 0.000 0.994 316 D CA 2.853 56.935 54.000 0.136 0.000 0.830 316 D CB -0.571 40.343 40.800 0.190 0.000 0.959 316 D HN 0.625 nan 8.370 nan 0.000 0.452 317 T N -0.947 113.563 114.554 -0.073 0.000 2.821 317 T HA -0.128 4.222 4.350 0.000 0.000 0.267 317 T C 1.735 176.247 174.700 -0.313 0.000 1.046 317 T CA 1.311 63.278 62.100 -0.222 0.000 1.139 317 T CB -0.155 68.457 68.868 -0.427 0.000 0.871 317 T HN 0.138 nan 8.240 nan 0.000 0.454 318 E N 0.413 120.426 120.200 -0.312 0.000 2.031 318 E HA -0.082 4.268 4.350 0.000 0.000 0.193 318 E C 2.505 178.999 176.600 -0.176 0.000 0.994 318 E CA 1.747 58.015 56.400 -0.220 0.000 0.800 318 E CB -0.412 29.221 29.700 -0.111 0.000 0.752 318 E HN 0.457 nan 8.360 nan 0.000 0.447 319 T N 0.159 114.593 114.554 -0.199 0.000 2.849 319 T HA -0.128 4.222 4.350 0.000 0.000 0.270 319 T C 1.718 176.118 174.700 -0.500 0.000 1.066 319 T CA 1.079 62.996 62.100 -0.306 0.000 1.130 319 T CB -0.405 68.276 68.868 -0.312 0.000 0.864 319 T HN 0.376 nan 8.240 nan 0.000 0.481 320 G N 1.037 109.559 108.800 -0.465 0.000 2.394 320 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 320 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 320 G C 1.472 176.365 174.900 -0.012 0.000 1.176 320 G CA 0.221 45.155 45.100 -0.277 0.000 0.786 320 G HN 0.409 nan 8.290 nan 0.000 0.533 321 L N -0.061 121.131 121.223 -0.051 0.000 1.970 321 L HA -0.063 4.277 4.340 0.000 0.000 0.212 321 L C 2.872 179.749 176.870 0.012 0.000 1.071 321 L CA 0.804 55.643 54.840 -0.003 0.000 0.751 321 L CB -0.564 41.469 42.059 -0.043 0.000 0.889 321 L HN 0.155 nan 8.230 nan 0.000 0.432 322 L N -0.499 120.704 121.223 -0.033 0.000 1.997 322 L HA -0.324 4.017 4.340 0.000 0.000 0.216 322 L C 2.776 179.633 176.870 -0.021 0.000 1.074 322 L CA 1.962 56.789 54.840 -0.022 0.000 0.763 322 L CB -0.364 41.666 42.059 -0.048 0.000 0.890 322 L HN 0.343 nan 8.230 nan 0.000 0.434 323 S N -0.254 115.398 115.700 -0.079 0.000 2.365 323 S HA -0.230 4.240 4.470 0.000 0.000 0.225 323 S C 2.007 176.677 174.600 0.117 0.000 1.039 323 S CA 1.375 59.527 58.200 -0.080 0.000 1.033 323 S CB -0.407 62.588 63.200 -0.342 0.000 0.887 323 S HN 0.610 nan 8.310 nan 0.000 0.447 324 A N 0.902 123.871 122.820 0.248 0.000 2.019 324 A HA 0.014 4.335 4.320 0.000 0.000 0.219 324 A C 1.963 179.612 177.584 0.107 0.000 1.164 324 A CA 1.009 53.177 52.037 0.219 0.000 0.644 324 A CB -0.645 18.439 19.000 0.141 0.000 0.805 324 A HN 0.540 nan 8.150 nan 0.000 0.449 325 I N -1.326 119.291 120.570 0.079 0.000 2.876 325 I HA -0.175 3.995 4.170 0.000 0.000 0.264 325 I C 2.019 178.167 176.117 0.051 0.000 1.204 325 I CA 0.308 61.645 61.300 0.061 0.000 1.485 325 I CB -0.215 37.817 38.000 0.055 0.000 1.103 325 I HN 0.347 nan 8.210 nan 0.000 0.446 326 C N 0.066 119.392 119.300 0.043 0.000 2.505 326 C HA -0.029 4.431 4.460 0.000 0.000 0.279 326 C C 2.628 177.648 174.990 0.049 0.000 1.316 326 C CA 0.038 59.073 59.018 0.029 0.000 1.720 326 C CB -0.548 27.194 27.740 0.003 0.000 2.050 326 C HN 0.460 nan 8.230 nan 0.000 0.493 327 L N 1.110 122.377 121.223 0.072 0.000 1.976 327 L HA 0.104 4.444 4.340 0.000 0.000 0.209 327 L C 0.894 177.841 176.870 0.128 0.000 1.071 327 L CA 2.009 56.907 54.840 0.096 0.000 0.746 327 L CB -0.554 41.560 42.059 0.092 0.000 0.890 327 L HN 0.146 nan 8.230 nan 0.000 0.432 328 I N 1.262 121.905 120.570 0.123 0.000 2.278 328 I HA 0.060 4.230 4.170 0.000 0.000 0.300 328 I C -0.187 175.979 176.117 0.082 0.000 1.174 328 I CA 0.132 61.509 61.300 0.127 0.000 1.347 328 I CB -1.114 36.955 38.000 0.115 0.000 1.473 328 I HN 0.234 nan 8.210 nan 0.000 0.595 329 C N 4.086 123.430 119.300 0.073 0.000 2.441 329 C HA 0.713 5.173 4.460 0.000 0.000 0.318 329 C C 1.380 176.392 174.990 0.036 0.000 1.222 329 C CA -0.419 58.627 59.018 0.047 0.000 1.474 329 C CB 1.024 28.787 27.740 0.040 0.000 2.125 329 C HN 0.898 nan 8.230 nan 0.000 0.479 330 G N 2.771 111.587 108.800 0.027 0.000 3.141 330 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 330 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 330 G C 0.636 175.543 174.900 0.012 0.000 1.170 330 G CA 0.323 45.434 45.100 0.017 0.000 0.769 330 G HN 0.809 nan 8.290 nan 0.000 0.546 331 D N 0.681 121.089 120.400 0.012 0.000 2.201 331 D HA 0.015 4.655 4.640 0.000 0.000 0.209 331 D C 1.087 177.390 176.300 0.005 0.000 0.961 331 D CA 0.059 54.064 54.000 0.007 0.000 0.861 331 D CB 0.021 40.825 40.800 0.007 0.000 0.997 331 D HN -0.044 nan 8.370 nan 0.000 0.486 332 R N 2.957 123.462 120.500 0.009 0.000 2.543 332 R HA -0.104 4.236 4.340 0.000 0.000 0.280 332 R C 0.706 177.008 176.300 0.002 0.000 0.885 332 R CA 0.293 56.397 56.100 0.007 0.000 1.130 332 R CB -0.781 29.529 30.300 0.016 0.000 0.871 332 R HN 0.419 nan 8.270 nan 0.000 0.424 333 Q N 1.858 121.657 119.800 -0.002 0.000 2.392 333 Q HA 0.096 4.436 4.340 0.000 0.000 0.262 333 Q C -0.492 175.505 176.000 -0.005 0.000 1.003 333 Q CA -0.329 55.471 55.803 -0.006 0.000 0.888 333 Q CB 0.599 29.331 28.738 -0.010 0.000 1.260 333 Q HN 0.471 nan 8.270 nan 0.000 0.435 334 D N -0.012 120.384 120.400 -0.007 0.000 3.027 334 D HA -0.123 4.517 4.640 0.000 0.000 0.219 334 D C -1.046 175.248 176.300 -0.009 0.000 1.110 334 D CA 0.555 54.550 54.000 -0.008 0.000 0.841 334 D CB -1.552 39.244 40.800 -0.007 0.000 1.096 334 D HN 0.511 nan 8.370 nan 0.000 0.435 335 L N 0.801 122.019 121.223 -0.009 0.000 2.264 335 L HA 0.238 4.578 4.340 0.000 0.000 0.289 335 L C 1.796 178.656 176.870 -0.016 0.000 1.044 335 L CA -0.363 54.469 54.840 -0.013 0.000 0.807 335 L CB 1.076 43.130 42.059 -0.009 0.000 1.192 335 L HN -0.062 nan 8.230 nan 0.000 0.425 336 E N 1.728 121.915 120.200 -0.022 0.000 2.047 336 E HA -0.152 4.198 4.350 0.000 0.000 0.191 336 E C 0.268 176.855 176.600 -0.022 0.000 0.987 336 E CA 1.268 57.654 56.400 -0.022 0.000 0.799 336 E CB 0.248 29.931 29.700 -0.028 0.000 0.752 336 E HN 0.616 nan 8.360 nan 0.000 0.449 337 E N 0.317 120.500 120.200 -0.028 0.000 2.651 337 E HA 0.063 4.413 4.350 0.000 0.000 0.213 337 E C -1.923 174.665 176.600 -0.020 0.000 1.028 337 E CA -1.086 55.298 56.400 -0.025 0.000 1.183 337 E CB 0.657 30.337 29.700 -0.034 0.000 1.188 337 E HN 0.153 nan 8.360 nan 0.000 0.444 338 P HA -0.367 nan 4.420 nan 0.000 0.224 338 P C 1.362 178.659 177.300 -0.005 0.000 1.130 338 P CA 1.990 65.086 63.100 -0.008 0.000 0.976 338 P CB -0.341 31.357 31.700 -0.005 0.000 0.781 339 T N -0.662 113.890 114.554 -0.004 0.000 2.760 339 T HA -0.209 4.141 4.350 0.000 0.000 0.269 339 T C 1.887 176.586 174.700 -0.002 0.000 1.047 339 T CA 2.074 64.173 62.100 -0.001 0.000 1.139 339 T CB -0.559 68.308 68.868 -0.002 0.000 0.855 339 T HN 0.319 nan 8.240 nan 0.000 0.471 340 K N 0.856 121.251 120.400 -0.009 0.000 2.001 340 K HA -0.022 4.298 4.320 0.000 0.000 0.208 340 K C 2.191 178.786 176.600 -0.008 0.000 1.048 340 K CA 1.002 57.281 56.287 -0.012 0.000 0.932 340 K CB -0.397 32.089 32.500 -0.024 0.000 0.715 340 K HN 0.160 nan 8.250 nan 0.000 0.437 341 V N 1.580 121.487 119.914 -0.011 0.000 2.594 341 V HA -0.222 3.898 4.120 0.000 0.000 0.253 341 V C 1.499 177.602 176.094 0.015 0.000 1.069 341 V CA 2.054 64.353 62.300 -0.000 0.000 1.082 341 V CB -0.539 31.282 31.823 -0.003 0.000 0.680 341 V HN 0.394 nan 8.190 nan 0.000 0.469 342 D N -0.160 120.247 120.400 0.012 0.000 2.091 342 D HA -0.113 4.527 4.640 0.000 0.000 0.199 342 D C 2.236 178.549 176.300 0.021 0.000 0.980 342 D CA 0.976 54.986 54.000 0.018 0.000 0.831 342 D CB -0.074 40.734 40.800 0.014 0.000 0.987 342 D HN 0.180 nan 8.370 nan 0.000 0.460 343 K N -0.108 120.302 120.400 0.016 0.000 2.288 343 K HA 0.029 4.349 4.320 0.000 0.000 0.201 343 K C 1.602 178.213 176.600 0.019 0.000 1.048 343 K CA 0.072 56.369 56.287 0.017 0.000 0.956 343 K CB -0.141 32.366 32.500 0.011 0.000 0.746 343 K HN 0.054 nan 8.250 nan 0.000 0.461 344 L N 1.355 122.589 121.223 0.019 0.000 2.131 344 L HA -0.171 4.169 4.340 0.000 0.000 0.210 344 L C 1.700 178.591 176.870 0.035 0.000 1.092 344 L CA 1.779 56.633 54.840 0.024 0.000 0.759 344 L CB -0.418 41.655 42.059 0.023 0.000 0.903 344 L HN 0.338 nan 8.230 nan 0.000 0.435 345 Q N -1.847 117.976 119.800 0.040 0.000 2.280 345 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 345 Q C 1.351 177.380 176.000 0.047 0.000 0.890 345 Q CA 0.260 56.092 55.803 0.048 0.000 0.947 345 Q CB -0.090 28.680 28.738 0.053 0.000 1.081 345 Q HN 0.545 nan 8.270 nan 0.000 0.502 346 E N 1.558 121.782 120.200 0.039 0.000 2.047 346 E HA -0.094 4.256 4.350 0.000 0.000 0.191 346 E C -0.708 175.917 176.600 0.041 0.000 0.987 346 E CA 1.240 57.664 56.400 0.040 0.000 0.799 346 E CB -0.518 29.200 29.700 0.031 0.000 0.752 346 E HN 0.521 nan 8.360 nan 0.000 0.449 347 P HA -0.106 nan 4.420 nan 0.000 0.218 347 P C 1.741 179.062 177.300 0.034 0.000 1.152 347 P CA 0.965 64.082 63.100 0.027 0.000 0.826 347 P CB -0.070 31.643 31.700 0.021 0.000 0.790 348 L N -1.095 120.152 121.223 0.041 0.000 2.013 348 L HA -0.204 4.136 4.340 0.000 0.000 0.212 348 L C 2.602 179.516 176.870 0.073 0.000 1.073 348 L CA 1.269 56.138 54.840 0.049 0.000 0.753 348 L CB -1.421 40.670 42.059 0.053 0.000 0.890 348 L HN -0.053 nan 8.230 nan 0.000 0.432 349 L N -0.364 120.915 121.223 0.093 0.000 2.131 349 L HA -0.181 4.159 4.340 0.000 0.000 0.210 349 L C 2.504 179.440 176.870 0.110 0.000 1.092 349 L CA 1.519 56.456 54.840 0.161 0.000 0.759 349 L CB -0.742 41.415 42.059 0.164 0.000 0.903 349 L HN 0.189 nan 8.230 nan 0.000 0.435 350 E N -0.718 119.502 120.200 0.033 0.000 2.051 350 E HA -0.020 4.330 4.350 0.000 0.000 0.189 350 E C 2.279 178.839 176.600 -0.067 0.000 0.979 350 E CA 1.109 57.484 56.400 -0.040 0.000 0.803 350 E CB -0.272 29.420 29.700 -0.013 0.000 0.761 350 E HN 0.331 nan 8.360 nan 0.000 0.451 351 A N 0.829 123.643 122.820 -0.009 0.000 1.859 351 A HA -0.210 4.110 4.320 0.000 0.000 0.217 351 A C 2.225 179.819 177.584 0.016 0.000 1.198 351 A CA 1.823 53.870 52.037 0.017 0.000 0.629 351 A CB -1.090 17.929 19.000 0.032 0.000 0.830 351 A HN 0.351 nan 8.150 nan 0.000 0.446 352 L N -0.062 121.174 121.223 0.021 0.000 2.081 352 L HA -0.204 4.136 4.340 0.000 0.000 0.212 352 L C 2.304 179.122 176.870 -0.087 0.000 1.080 352 L CA 2.782 57.656 54.840 0.056 0.000 0.754 352 L CB -0.493 41.676 42.059 0.184 0.000 0.893 352 L HN 0.532 nan 8.230 nan 0.000 0.433 353 K N -0.789 119.321 120.400 -0.484 0.000 1.984 353 K HA -0.150 4.170 4.320 0.000 0.000 0.209 353 K C 2.042 178.384 176.600 -0.430 0.000 1.046 353 K CA 1.495 57.105 56.287 -1.128 0.000 0.934 353 K CB -0.093 31.565 32.500 -1.402 0.000 0.717 353 K HN 0.226 nan 8.250 nan 0.000 0.438 354 I N 1.078 121.506 120.570 -0.237 0.000 2.069 354 I HA -0.311 3.859 4.170 0.000 0.000 0.237 354 I C 2.397 178.495 176.117 -0.032 0.000 1.053 354 I CA 1.512 62.746 61.300 -0.110 0.000 1.311 354 I CB -1.466 36.499 38.000 -0.058 0.000 1.030 354 I HN 0.283 nan 8.210 nan 0.000 0.398 355 Y N 1.534 121.782 120.300 -0.085 0.000 2.102 355 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 355 Y C 2.605 178.489 175.900 -0.027 0.000 1.178 355 Y CA 1.762 59.838 58.100 -0.041 0.000 1.146 355 Y CB -0.458 37.991 38.460 -0.019 0.000 0.968 355 Y HN 0.120 nan 8.280 nan 0.000 0.504 356 I N -0.629 120.114 120.570 0.288 0.000 2.315 356 I HA -0.288 3.882 4.170 0.000 0.000 0.248 356 I C 2.380 178.548 176.117 0.085 0.000 1.117 356 I CA 0.965 62.399 61.300 0.222 0.000 1.404 356 I CB -0.397 37.719 38.000 0.194 0.000 1.071 356 I HN 0.152 nan 8.210 nan 0.000 0.419 357 R N 1.280 121.792 120.500 0.021 0.000 2.066 357 R HA -0.093 4.247 4.340 0.000 0.000 0.232 357 R C 2.189 178.470 176.300 -0.032 0.000 1.131 357 R CA 1.110 57.208 56.100 -0.005 0.000 0.955 357 R CB -0.630 29.645 30.300 -0.042 0.000 0.851 357 R HN 0.325 nan 8.270 nan 0.000 0.432 358 K N 0.497 120.849 120.400 -0.080 0.000 2.057 358 K HA -0.106 4.214 4.320 0.000 0.000 0.207 358 K C 2.040 178.561 176.600 -0.132 0.000 1.049 358 K CA 0.866 57.084 56.287 -0.115 0.000 0.931 358 K CB -0.282 32.117 32.500 -0.169 0.000 0.714 358 K HN 0.147 nan 8.250 nan 0.000 0.440 359 R N 0.522 120.919 120.500 -0.173 0.000 2.148 359 R HA 0.000 4.340 4.340 0.000 0.000 0.223 359 R C 0.421 176.702 176.300 -0.032 0.000 1.088 359 R CA 0.727 56.746 56.100 -0.136 0.000 0.985 359 R CB 0.369 30.587 30.300 -0.137 0.000 0.880 359 R HN -0.108 nan 8.270 nan 0.000 0.451 360 R N -0.592 119.907 120.500 -0.001 0.000 2.701 360 R HA 0.197 4.537 4.340 0.000 0.000 0.281 360 R C -2.308 174.014 176.300 0.037 0.000 1.367 360 R CA -1.859 54.258 56.100 0.028 0.000 1.510 360 R CB 0.993 31.326 30.300 0.055 0.000 1.306 360 R HN 0.087 nan 8.270 nan 0.000 0.682 361 P HA -0.261 nan 4.420 nan 0.000 0.219 361 P C 1.329 178.650 177.300 0.035 0.000 1.158 361 P CA 2.032 65.143 63.100 0.018 0.000 0.895 361 P CB 0.230 31.931 31.700 0.001 0.000 0.792 362 S N -1.425 114.296 115.700 0.035 0.000 2.469 362 S HA -0.109 4.361 4.470 0.000 0.000 0.238 362 S C 0.684 175.321 174.600 0.061 0.000 0.998 362 S CA 0.796 59.017 58.200 0.034 0.000 0.957 362 S CB -0.795 62.420 63.200 0.024 0.000 0.764 362 S HN 0.257 nan 8.310 nan 0.000 0.514 363 K N 1.946 122.421 120.400 0.126 0.000 2.606 363 K HA 0.307 4.627 4.320 0.000 0.000 0.196 363 K C -2.579 174.223 176.600 0.337 0.000 1.048 363 K CA -1.803 54.663 56.287 0.298 0.000 1.017 363 K CB 1.564 34.264 32.500 0.334 0.000 1.413 363 K HN 0.138 nan 8.250 nan 0.000 0.568 364 P HA -0.132 nan 4.420 nan 0.000 0.245 364 P C 0.387 177.845 177.300 0.264 0.000 1.206 364 P CA 0.794 64.021 63.100 0.210 0.000 0.781 364 P CB 0.012 31.788 31.700 0.128 0.000 0.994 365 H N -1.999 117.114 119.070 0.072 0.000 2.536 365 H HA 0.260 4.816 4.556 0.000 0.000 0.276 365 H C 1.177 176.546 175.328 0.068 0.000 1.019 365 H CA -0.110 55.978 56.048 0.067 0.000 1.159 365 H CB -0.554 29.230 29.762 0.037 0.000 1.373 365 H HN 0.046 nan 8.280 nan 0.000 0.584 366 M N -0.306 119.173 119.600 -0.202 0.000 2.509 366 M HA 0.052 4.532 4.480 0.000 0.000 0.250 366 M C 1.546 177.857 176.300 0.018 0.000 1.132 366 M CA 0.084 55.259 55.300 -0.208 0.000 1.080 366 M CB -0.556 31.973 32.600 -0.118 0.000 1.408 366 M HN 0.289 nan 8.290 nan 0.000 0.484 367 F N 3.295 123.214 119.950 -0.052 0.000 2.094 367 F HA -0.008 4.519 4.527 0.000 0.000 0.291 367 F C -0.599 175.188 175.800 -0.021 0.000 1.109 367 F CA 1.012 59.003 58.000 -0.015 0.000 1.221 367 F CB -1.124 37.884 39.000 0.014 0.000 1.014 367 F HN 0.016 nan 8.300 nan 0.000 0.473 368 P HA -0.208 nan 4.420 nan 0.000 0.217 368 P C 1.275 178.418 177.300 -0.262 0.000 1.150 368 P CA 1.508 64.349 63.100 -0.431 0.000 0.832 368 P CB -0.262 31.329 31.700 -0.181 0.000 0.787 369 K N 0.042 120.340 120.400 -0.170 0.000 2.113 369 K HA -0.100 4.221 4.320 0.000 0.000 0.208 369 K C 2.169 178.688 176.600 -0.136 0.000 1.047 369 K CA 1.209 57.407 56.287 -0.147 0.000 0.928 369 K CB -0.497 31.884 32.500 -0.198 0.000 0.716 369 K HN 0.251 nan 8.250 nan 0.000 0.446 370 I N 0.193 120.687 120.570 -0.128 0.000 3.035 370 I HA -0.186 3.984 4.170 0.000 0.000 0.271 370 I C 2.109 178.169 176.117 -0.096 0.000 1.190 370 I CA 0.017 61.262 61.300 -0.092 0.000 1.472 370 I CB 0.030 38.007 38.000 -0.039 0.000 1.116 370 I HN 0.030 nan 8.210 nan 0.000 0.443 371 L N 0.578 121.691 121.223 -0.183 0.000 2.093 371 L HA -0.103 4.237 4.340 0.000 0.000 0.208 371 L C 2.193 178.983 176.870 -0.134 0.000 1.085 371 L CA 1.868 56.584 54.840 -0.207 0.000 0.755 371 L CB -0.367 41.401 42.059 -0.484 0.000 0.904 371 L HN 0.137 nan 8.230 nan 0.000 0.435 372 M N -0.815 118.704 119.600 -0.136 0.000 2.686 372 M HA -0.064 4.416 4.480 0.000 0.000 0.246 372 M C 1.717 178.004 176.300 -0.022 0.000 1.096 372 M CA 0.767 56.020 55.300 -0.078 0.000 1.076 372 M CB -0.791 31.760 32.600 -0.083 0.000 1.504 372 M HN 0.212 nan 8.290 nan 0.000 0.524 373 K N 0.447 120.841 120.400 -0.008 0.000 2.283 373 K HA -0.004 4.316 4.320 0.000 0.000 0.202 373 K C 1.831 178.531 176.600 0.167 0.000 1.048 373 K CA 0.875 57.209 56.287 0.078 0.000 0.948 373 K CB -0.305 32.215 32.500 0.033 0.000 0.742 373 K HN 0.387 nan 8.250 nan 0.000 0.458 374 I N 1.065 121.679 120.570 0.074 0.000 2.315 374 I HA -0.313 3.857 4.170 0.000 0.000 0.251 374 I C 2.023 178.160 176.117 0.033 0.000 1.125 374 I CA 1.311 62.638 61.300 0.044 0.000 1.392 374 I CB -0.339 37.666 38.000 0.008 0.000 1.065 374 I HN 0.151 nan 8.210 nan 0.000 0.424 375 T N 0.186 114.761 114.554 0.036 0.000 2.737 375 T HA -0.162 4.188 4.350 0.000 0.000 0.265 375 T C 1.251 175.978 174.700 0.044 0.000 1.038 375 T CA 1.822 63.938 62.100 0.027 0.000 1.144 375 T CB -0.354 68.523 68.868 0.016 0.000 0.866 375 T HN 0.442 nan 8.240 nan 0.000 0.434 376 D N 0.841 121.303 120.400 0.102 0.000 2.269 376 D HA 0.028 4.668 4.640 0.000 0.000 0.208 376 D C 1.796 178.118 176.300 0.037 0.000 0.963 376 D CA 0.105 54.177 54.000 0.121 0.000 0.864 376 D CB -0.267 40.683 40.800 0.250 0.000 0.936 376 D HN 0.115 nan 8.370 nan 0.000 0.505 377 L N 0.882 122.104 121.223 -0.002 0.000 1.994 377 L HA -0.078 4.262 4.340 0.000 0.000 0.208 377 L C 2.015 178.791 176.870 -0.156 0.000 1.071 377 L CA 1.734 56.431 54.840 -0.239 0.000 0.745 377 L CB -0.255 41.698 42.059 -0.178 0.000 0.892 377 L HN -0.123 nan 8.230 nan 0.000 0.431 378 R N -1.420 119.037 120.500 -0.072 0.000 2.152 378 R HA -0.104 4.236 4.340 0.000 0.000 0.232 378 R C 2.281 178.558 176.300 -0.039 0.000 1.117 378 R CA 1.158 57.229 56.100 -0.050 0.000 0.981 378 R CB -0.372 29.913 30.300 -0.026 0.000 0.870 378 R HN 0.353 nan 8.270 nan 0.000 0.451 379 S N 1.095 116.778 115.700 -0.030 0.000 2.348 379 S HA -0.114 4.356 4.470 0.000 0.000 0.221 379 S C 1.968 176.553 174.600 -0.025 0.000 1.033 379 S CA 1.303 59.494 58.200 -0.014 0.000 1.010 379 S CB -0.146 63.057 63.200 0.005 0.000 0.891 379 S HN 0.240 nan 8.310 nan 0.000 0.442 380 I N 2.033 122.571 120.570 -0.054 0.000 2.179 380 I HA -0.147 4.023 4.170 0.000 0.000 0.242 380 I C 2.440 178.529 176.117 -0.048 0.000 1.088 380 I CA 1.358 62.625 61.300 -0.054 0.000 1.357 380 I CB -0.891 37.045 38.000 -0.107 0.000 1.051 380 I HN 0.300 nan 8.210 nan 0.000 0.409 381 S N 1.425 117.083 115.700 -0.070 0.000 2.500 381 S HA -0.018 4.452 4.470 0.000 0.000 0.239 381 S C 1.978 176.562 174.600 -0.026 0.000 0.989 381 S CA 0.702 58.873 58.200 -0.048 0.000 0.951 381 S CB -0.464 62.701 63.200 -0.059 0.000 0.759 381 S HN 0.470 nan 8.310 nan 0.000 0.523 382 A N 2.763 125.570 122.820 -0.021 0.000 1.831 382 A HA 0.112 4.432 4.320 0.000 0.000 0.213 382 A C 2.129 179.712 177.584 -0.001 0.000 1.223 382 A CA 1.131 53.163 52.037 -0.008 0.000 0.604 382 A CB -0.680 18.317 19.000 -0.004 0.000 0.878 382 A HN 0.443 nan 8.150 nan 0.000 0.450 383 K N -0.010 120.390 120.400 0.000 0.000 2.362 383 K HA -0.106 4.214 4.320 0.000 0.000 0.202 383 K C 1.776 178.373 176.600 -0.005 0.000 1.045 383 K CA 0.869 57.158 56.287 0.003 0.000 0.936 383 K CB -0.358 32.148 32.500 0.009 0.000 0.747 383 K HN 0.524 nan 8.250 nan 0.000 0.467 384 G N 0.917 109.712 108.800 -0.008 0.000 2.454 384 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 384 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 384 G C 1.581 176.471 174.900 -0.016 0.000 1.217 384 G CA 0.695 45.785 45.100 -0.017 0.000 0.799 384 G HN 0.333 nan 8.290 nan 0.000 0.538 385 A N 0.585 123.402 122.820 -0.005 0.000 2.032 385 A HA -0.086 4.234 4.320 0.000 0.000 0.221 385 A C 2.134 179.724 177.584 0.009 0.000 1.165 385 A CA 2.116 54.156 52.037 0.004 0.000 0.645 385 A CB -0.406 18.599 19.000 0.009 0.000 0.807 385 A HN 0.522 nan 8.150 nan 0.000 0.453 386 E N -1.217 118.988 120.200 0.008 0.000 2.107 386 E HA -0.177 4.173 4.350 0.000 0.000 0.191 386 E C 2.266 178.851 176.600 -0.024 0.000 0.982 386 E CA 1.039 57.444 56.400 0.008 0.000 0.809 386 E CB -0.066 29.640 29.700 0.010 0.000 0.756 386 E HN 0.477 nan 8.360 nan 0.000 0.459 387 R N 0.806 121.282 120.500 -0.040 0.000 2.115 387 R HA -0.073 4.267 4.340 0.000 0.000 0.226 387 R C 1.968 178.216 176.300 -0.088 0.000 1.100 387 R CA 0.797 56.851 56.100 -0.076 0.000 0.980 387 R CB -0.672 29.570 30.300 -0.096 0.000 0.875 387 R HN 0.002 nan 8.270 nan 0.000 0.445 388 V N 1.074 120.955 119.914 -0.055 0.000 2.380 388 V HA -0.290 3.830 4.120 0.000 0.000 0.251 388 V C 2.097 178.158 176.094 -0.056 0.000 1.063 388 V CA 2.240 64.518 62.300 -0.038 0.000 1.055 388 V CB -0.427 31.395 31.823 -0.001 0.000 0.657 388 V HN 0.352 nan 8.190 nan 0.000 0.455 389 I N -0.059 120.481 120.570 -0.049 0.000 2.685 389 I HA -0.058 4.112 4.170 0.000 0.000 0.251 389 I C 2.595 178.661 176.117 -0.084 0.000 1.102 389 I CA 1.350 62.617 61.300 -0.054 0.000 1.442 389 I CB -1.319 36.667 38.000 -0.024 0.000 1.194 389 I HN 0.395 nan 8.210 nan 0.000 0.448 390 T N 0.307 114.811 114.554 -0.082 0.000 3.052 390 T HA -0.114 4.236 4.350 0.000 0.000 0.270 390 T C 1.665 176.287 174.700 -0.130 0.000 1.147 390 T CA 0.922 62.966 62.100 -0.093 0.000 1.089 390 T CB -0.179 68.641 68.868 -0.080 0.000 0.875 390 T HN 0.294 nan 8.240 nan 0.000 0.541 391 L N 0.729 121.852 121.223 -0.166 0.000 2.433 391 L HA 0.354 4.694 4.340 0.000 0.000 0.200 391 L C 1.944 178.632 176.870 -0.303 0.000 1.059 391 L CA 1.221 55.908 54.840 -0.255 0.000 0.835 391 L CB -0.446 41.431 42.059 -0.304 0.000 1.076 391 L HN 0.381 nan 8.230 nan 0.000 0.481 392 K N -0.273 119.980 120.400 -0.245 0.000 2.795 392 K HA -0.140 4.180 4.320 0.000 0.000 0.223 392 K C 1.008 177.516 176.600 -0.154 0.000 0.965 392 K CA 0.755 56.915 56.287 -0.211 0.000 1.092 392 K CB 0.027 32.462 32.500 -0.109 0.000 0.900 392 K HN 0.190 nan 8.250 nan 0.000 0.483 393 M N 0.733 120.233 119.600 -0.167 0.000 3.127 393 M HA 0.156 4.636 4.480 0.000 0.000 0.228 393 M C 0.922 177.142 176.300 -0.133 0.000 1.558 393 M CA 0.880 56.108 55.300 -0.121 0.000 1.349 393 M CB 0.189 32.727 32.600 -0.103 0.000 1.098 393 M HN 0.236 nan 8.290 nan 0.000 0.582 394 E N 1.191 121.296 120.200 -0.158 0.000 2.396 394 E HA -0.084 4.266 4.350 0.000 0.000 0.200 394 E C 0.241 176.740 176.600 -0.169 0.000 1.023 394 E CA 0.675 56.988 56.400 -0.146 0.000 0.857 394 E CB -0.912 28.697 29.700 -0.152 0.000 0.775 394 E HN 0.614 nan 8.360 nan 0.000 0.525 395 I N -2.203 118.228 120.570 -0.232 0.000 2.291 395 I HA 0.214 4.384 4.170 0.000 0.000 0.292 395 I C -2.042 174.016 176.117 -0.097 0.000 1.064 395 I CA -2.179 58.984 61.300 -0.228 0.000 1.269 395 I CB 1.038 38.787 38.000 -0.418 0.000 1.418 395 I HN -0.313 nan 8.210 nan 0.000 0.485 396 P HA -0.170 nan 4.420 nan 0.000 0.218 396 P C 1.184 178.491 177.300 0.012 0.000 1.150 396 P CA 1.587 64.683 63.100 -0.007 0.000 0.841 396 P CB 0.188 31.897 31.700 0.014 0.000 0.784 397 G N -1.557 107.266 108.800 0.037 0.000 3.199 397 G HA2 0.345 4.305 3.960 0.000 0.000 0.184 397 G HA3 0.345 4.305 3.960 0.000 0.000 0.184 397 G C -0.070 174.858 174.900 0.047 0.000 1.974 397 G CA 0.579 45.712 45.100 0.054 0.000 0.885 397 G HN 0.374 nan 8.290 nan 0.000 0.575 398 S N -1.730 114.019 115.700 0.081 0.000 2.627 398 S HA 0.634 5.104 4.470 0.000 0.000 0.283 398 S C -0.817 173.860 174.600 0.130 0.000 1.127 398 S CA -0.660 57.583 58.200 0.073 0.000 0.863 398 S CB 1.981 65.216 63.200 0.060 0.000 1.121 398 S HN 0.390 nan 8.310 nan 0.000 0.479 399 M N 2.173 121.837 119.600 0.106 0.000 2.120 399 M HA 0.511 4.991 4.480 0.000 0.000 0.354 399 M C -2.647 173.738 176.300 0.142 0.000 1.287 399 M CA -1.965 53.433 55.300 0.163 0.000 1.103 399 M CB 0.111 32.770 32.600 0.099 0.000 1.623 399 M HN 0.464 nan 8.290 nan 0.000 0.471 400 P HA -0.058 nan 4.420 nan 0.000 0.266 400 P C -2.138 175.201 177.300 0.065 0.000 1.180 400 P CA -0.553 62.600 63.100 0.088 0.000 0.765 400 P CB -0.102 31.631 31.700 0.055 0.000 0.806 401 P HA -0.231 nan 4.420 nan 0.000 0.208 401 P C 1.427 178.746 177.300 0.031 0.000 1.180 401 P CA 1.372 64.492 63.100 0.033 0.000 0.935 401 P CB -0.113 31.601 31.700 0.022 0.000 0.785 402 L N -0.524 120.712 121.223 0.022 0.000 2.043 402 L HA -0.158 4.182 4.340 0.000 0.000 0.212 402 L C 2.782 179.668 176.870 0.027 0.000 1.075 402 L CA 1.562 56.414 54.840 0.021 0.000 0.752 402 L CB -1.354 40.711 42.059 0.011 0.000 0.891 402 L HN -0.101 nan 8.230 nan 0.000 0.432 403 I N -1.175 119.416 120.570 0.035 0.000 2.151 403 I HA -0.390 3.780 4.170 0.000 0.000 0.243 403 I C 2.549 178.698 176.117 0.053 0.000 1.080 403 I CA 1.723 63.054 61.300 0.052 0.000 1.339 403 I CB -0.232 37.824 38.000 0.094 0.000 1.039 403 I HN 0.432 nan 8.210 nan 0.000 0.409 404 Q N 1.028 120.860 119.800 0.054 0.000 1.993 404 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 404 Q C 2.059 178.079 176.000 0.033 0.000 0.984 404 Q CA 1.865 57.694 55.803 0.044 0.000 0.837 404 Q CB -0.171 28.592 28.738 0.042 0.000 0.902 404 Q HN 0.348 nan 8.270 nan 0.000 0.423 405 E N -1.347 118.872 120.200 0.031 0.000 2.455 405 E HA -0.180 4.170 4.350 0.000 0.000 0.202 405 E C 1.153 177.769 176.600 0.027 0.000 1.045 405 E CA 0.579 56.995 56.400 0.026 0.000 0.872 405 E CB 0.203 29.918 29.700 0.025 0.000 0.792 405 E HN 0.382 nan 8.360 nan 0.000 0.542 406 M N -1.020 118.597 119.600 0.029 0.000 2.971 406 M HA 0.053 4.534 4.480 0.000 0.000 0.238 406 M C 0.968 177.283 176.300 0.026 0.000 1.582 406 M CA 0.347 55.664 55.300 0.028 0.000 1.223 406 M CB 0.150 32.767 32.600 0.028 0.000 1.238 406 M HN 0.077 nan 8.290 nan 0.000 0.568 407 L N 0.649 121.889 121.223 0.029 0.000 2.688 407 L HA 0.177 4.517 4.340 0.000 0.000 0.234 407 L C 0.447 177.330 176.870 0.022 0.000 1.192 407 L CA 0.482 55.338 54.840 0.025 0.000 0.984 407 L CB -0.463 41.615 42.059 0.033 0.000 1.232 407 L HN 0.190 nan 8.230 nan 0.000 0.465 408 E N -0.959 119.253 120.200 0.021 0.000 2.447 408 E HA 0.611 4.961 4.350 0.000 0.000 0.258 408 E C -0.049 176.558 176.600 0.011 0.000 0.916 408 E CA -0.407 56.004 56.400 0.019 0.000 0.846 408 E CB 0.867 30.580 29.700 0.022 0.000 1.517 408 E HN -0.020 nan 8.360 nan 0.000 0.418 409 N N -0.782 117.924 118.700 0.009 0.000 2.371 409 N HA -0.022 4.718 4.740 0.000 0.000 0.286 409 N C -0.164 175.338 175.510 -0.014 0.000 1.438 409 N CA 0.911 53.962 53.050 0.001 0.000 0.640 409 N CB -2.255 nan 38.487 nan 0.000 0.914 409 N HN 0.654 nan 8.380 nan 0.000 0.495 410 S N -1.014 114.666 115.700 -0.033 0.000 2.800 410 S HA 0.805 5.275 4.470 0.000 0.000 0.266 410 S C 0.892 175.428 174.600 -0.106 0.000 1.029 410 S CA 1.847 60.005 58.200 -0.070 0.000 1.302 410 S CB -0.418 nan 63.200 nan 0.000 1.212 410 S HN 2.694 nan 8.310 nan 0.000 0.683 411 E N 0.621 120.774 120.200 -0.078 0.000 5.642 411 E HA 0.387 4.737 4.350 0.000 0.000 0.186 411 E C 1.442 177.969 176.600 -0.123 0.000 1.588 411 E CA 0.609 56.965 56.400 -0.074 0.000 1.263 411 E CB -2.427 nan 29.700 nan 0.000 1.005 411 E HN 2.403 nan 8.360 nan 0.000 0.322 412 G N 1.665 110.425 108.800 -0.067 0.000 3.311 412 G HA2 0.095 4.055 3.960 0.000 0.000 0.289 412 G HA3 0.095 4.055 3.960 0.000 0.000 0.289 412 G C 0.027 174.858 174.900 -0.115 0.000 0.387 412 G CA 0.656 45.758 45.100 0.003 0.000 1.240 412 G HN 1.848 nan 8.290 nan 0.000 0.368 413 H N 0.885 119.951 119.070 -0.006 0.000 2.473 413 H HA 0.498 5.054 4.556 0.000 0.000 0.327 413 H C 0.690 176.015 175.328 -0.005 0.000 1.105 413 H CA -0.503 55.541 56.048 -0.006 0.000 1.280 413 H CB 0.979 30.737 29.762 -0.007 0.000 1.450 413 H HN 0.655 nan 8.280 nan 0.000 0.492 414 E N 2.809 123.062 120.200 0.089 0.000 2.312 414 E HA 0.222 4.572 4.350 0.000 0.000 0.259 414 E C -1.709 174.921 176.600 0.049 0.000 1.122 414 E CA -1.880 54.550 56.400 0.051 0.000 0.922 414 E CB 0.228 29.941 29.700 0.022 0.000 1.109 414 E HN 0.560 nan 8.360 nan 0.000 0.442 415 P HA 0.148 nan 4.420 nan 0.000 0.279 415 P C -0.976 176.337 177.300 0.022 0.000 1.318 415 P CA -0.046 63.067 63.100 0.021 0.000 0.819 415 P CB -0.119 31.589 31.700 0.014 0.000 0.927 416 L N 1.641 122.877 121.223 0.022 0.000 2.305 416 L HA 0.577 4.918 4.340 0.000 0.000 0.284 416 L C -0.089 176.789 176.870 0.013 0.000 1.013 416 L CA -0.604 54.248 54.840 0.021 0.000 0.819 416 L CB 1.636 43.712 42.059 0.030 0.000 1.227 416 L HN 0.159 nan 8.230 nan 0.000 0.417 417 T N 1.685 116.245 114.554 0.010 0.000 2.913 417 T HA 0.438 4.789 4.350 0.000 0.000 0.297 417 T C -2.052 172.651 174.700 0.006 0.000 1.029 417 T CA -0.981 61.123 62.100 0.007 0.000 1.104 417 T CB 0.075 68.946 68.868 0.005 0.000 0.964 417 T HN 0.585 nan 8.240 nan 0.000 0.532 418 P HA 0.270 nan 4.420 nan 0.000 0.268 418 P C -0.274 177.028 177.300 0.003 0.000 1.205 418 P CA -0.455 62.647 63.100 0.003 0.000 0.771 418 P CB 0.419 32.120 31.700 0.001 0.000 0.858 419 S N 0.000 115.701 115.700 0.002 0.000 2.498 419 S HA 0.000 4.470 4.470 0.000 0.000 0.327 419 S CA 0.000 58.201 58.200 0.002 0.000 1.107 419 S CB 0.000 63.202 63.200 0.003 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517