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 3cnc_1_C DATA FIRST_RESID 158 DATA SEQUENCE IENNTLWTGA KPSANCVIKE GEDSPDCKLT LVLVKNGGLI NGYITLMGAS DATA SEQUENCE EYTNTLFKNN QVTIDVNLAF DNTGQIITYL SSLKSNLNFK DNQNMATGTI DATA SEQUENCE TSAKGFMPST TAYPFITYAT ETLNEDYIYG ECYYKSTNGT LFPLKVTVTL DATA SEQUENCE NRRMLASGMA YAMNFSWSLN AEEAPETTEV TLITSPFFFS YIREDD 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 158 I HA 0.000 nan 4.170 nan 0.000 0.288 158 I C 0.000 176.089 176.117 -0.047 0.000 1.063 158 I CA 0.000 61.304 61.300 0.006 0.000 1.566 158 I CB 0.000 38.022 38.000 0.037 0.000 1.214 159 E N 3.962 124.115 120.200 -0.078 0.000 2.267 159 E HA 0.232 4.582 4.350 0.000 0.000 0.248 159 E C -0.026 176.463 176.600 -0.185 0.000 0.899 159 E CA -0.365 55.954 56.400 -0.135 0.000 0.764 159 E CB 0.999 30.608 29.700 -0.153 0.000 1.227 159 E HN 0.682 nan 8.360 nan 0.000 0.421 160 N N 2.504 121.020 118.700 -0.307 0.000 2.449 160 N HA -0.093 4.647 4.740 0.000 0.000 0.191 160 N C 0.588 175.957 175.510 -0.235 0.000 1.161 160 N CA -0.001 52.660 53.050 -0.648 0.000 0.863 160 N CB 0.076 38.046 38.487 -0.862 0.000 0.980 160 N HN 0.277 nan 8.380 nan 0.000 0.458 161 N N 0.135 118.795 118.700 -0.068 0.000 2.280 161 N HA -0.015 4.725 4.740 0.000 0.000 0.192 161 N C -0.718 174.933 175.510 0.235 0.000 1.109 161 N CA 0.042 53.117 53.050 0.042 0.000 0.855 161 N CB 0.397 38.833 38.487 -0.085 0.000 0.974 161 N HN -0.042 nan 8.380 nan 0.000 0.482 162 T N 1.652 116.322 114.554 0.193 0.000 2.809 162 T HA 0.376 4.726 4.350 0.000 0.000 0.284 162 T C -1.092 173.611 174.700 0.004 0.000 0.992 162 T CA -0.565 61.579 62.100 0.073 0.000 0.957 162 T CB 1.866 70.544 68.868 -0.316 0.000 0.942 162 T HN 0.051 nan 8.240 nan 0.000 0.439 163 L N 6.481 127.654 121.223 -0.083 0.000 2.294 163 L HA 0.808 5.148 4.340 0.000 0.000 0.283 163 L C -1.368 175.587 176.870 0.142 0.000 1.015 163 L CA -0.244 54.442 54.840 -0.257 0.000 0.831 163 L CB 0.272 41.802 42.059 -0.882 0.000 1.217 163 L HN 0.754 nan 8.230 nan 0.000 0.420 164 W N 2.574 123.860 121.300 -0.023 0.000 3.018 164 W HA 0.550 5.210 4.660 0.000 0.000 0.352 164 W C 0.256 176.787 176.519 0.021 0.000 1.230 164 W CA -0.645 56.721 57.345 0.034 0.000 1.162 164 W CB 0.211 29.704 29.460 0.054 0.000 1.483 164 W HN 0.435 nan 8.180 nan 0.000 0.584 165 T N -0.748 113.816 114.554 0.016 0.000 3.129 165 T HA 0.454 4.804 4.350 0.000 0.000 0.251 165 T C 0.885 175.290 174.700 -0.492 0.000 1.117 165 T CA 0.785 62.788 62.100 -0.161 0.000 1.034 165 T CB -0.786 68.031 68.868 -0.085 0.000 0.968 165 T HN 1.941 nan 8.240 nan 0.000 0.526 166 G N 0.751 108.794 108.800 -1.262 0.000 2.699 166 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 166 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 166 G C -0.278 173.895 174.900 -1.211 0.000 1.301 166 G CA -0.678 43.425 45.100 -1.660 0.000 0.816 166 G HN 0.997 nan 8.290 nan 0.000 0.595 167 A N 0.792 122.995 122.820 -1.028 0.000 2.340 167 A HA 0.732 5.052 4.320 0.000 0.000 0.268 167 A C 1.049 178.474 177.584 -0.266 0.000 1.100 167 A CA 0.602 52.361 52.037 -0.464 0.000 0.803 167 A CB 0.334 19.191 19.000 -0.238 0.000 1.043 167 A HN 1.752 nan 8.150 nan 0.000 0.488 168 K N 0.407 120.723 120.400 -0.141 0.000 4.430 168 K HA -0.122 4.198 4.320 0.000 0.000 0.283 168 K C -2.237 174.297 176.600 -0.111 0.000 0.845 168 K CA 0.767 57.000 56.287 -0.090 0.000 0.819 168 K CB -1.703 30.764 32.500 -0.055 0.000 1.735 168 K HN 0.755 nan 8.250 nan 0.000 0.429 169 P HA 0.223 nan 4.420 nan 0.000 0.278 169 P C -0.083 177.170 177.300 -0.079 0.000 1.258 169 P CA -0.544 62.487 63.100 -0.115 0.000 0.811 169 P CB 0.842 32.464 31.700 -0.131 0.000 1.063 170 S N -0.175 115.483 115.700 -0.070 0.000 2.608 170 S HA 0.396 4.866 4.470 0.000 0.000 0.261 170 S C 0.455 175.023 174.600 -0.054 0.000 1.314 170 S CA -0.444 57.723 58.200 -0.054 0.000 0.992 170 S CB 0.068 63.240 63.200 -0.046 0.000 0.935 170 S HN 0.713 nan 8.310 nan 0.000 0.564 171 A N 1.749 124.540 122.820 -0.048 0.000 2.565 171 A HA 0.213 4.533 4.320 0.000 0.000 0.237 171 A C 0.839 178.395 177.584 -0.046 0.000 1.053 171 A CA 0.058 52.065 52.037 -0.049 0.000 0.755 171 A CB -0.422 18.553 19.000 -0.043 0.000 0.980 171 A HN 0.908 nan 8.150 nan 0.000 0.506 172 N N -0.119 118.553 118.700 -0.048 0.000 1.938 172 N HA 0.087 4.827 4.740 0.000 0.000 0.225 172 N C -0.532 174.955 175.510 -0.039 0.000 1.400 172 N CA 0.380 53.404 53.050 -0.043 0.000 0.772 172 N CB -0.495 37.963 38.487 -0.048 0.000 1.124 172 N HN 0.579 nan 8.380 nan 0.000 0.513 173 C N 0.538 119.813 119.300 -0.041 0.000 2.889 173 C HA 0.848 5.308 4.460 0.000 0.000 0.307 173 C C -1.057 173.914 174.990 -0.032 0.000 1.251 173 C CA -0.312 58.686 59.018 -0.034 0.000 1.593 173 C CB 1.456 29.173 27.740 -0.038 0.000 2.104 173 C HN 0.081 nan 8.230 nan 0.000 0.476 174 V N 5.734 125.635 119.914 -0.021 0.000 2.444 174 V HA 0.444 4.564 4.120 0.000 0.000 0.294 174 V C 0.059 176.151 176.094 -0.003 0.000 1.022 174 V CA -0.123 62.166 62.300 -0.018 0.000 0.850 174 V CB 1.369 33.179 31.823 -0.022 0.000 0.992 174 V HN 0.828 nan 8.190 nan 0.000 0.426 175 I N 2.879 123.455 120.570 0.009 0.000 3.339 175 I HA 0.208 4.378 4.170 0.000 0.000 0.285 175 I C 1.341 177.499 176.117 0.068 0.000 1.201 175 I CA 0.639 61.965 61.300 0.044 0.000 1.434 175 I CB 0.117 38.140 38.000 0.038 0.000 1.152 175 I HN 0.508 nan 8.210 nan 0.000 0.443 176 K N 2.085 122.495 120.400 0.016 0.000 2.382 176 K HA 0.015 4.335 4.320 0.000 0.000 0.275 176 K C -0.023 176.492 176.600 -0.142 0.000 1.009 176 K CA -0.289 55.889 56.287 -0.182 0.000 0.970 176 K CB 0.505 32.689 32.500 -0.526 0.000 0.934 176 K HN -0.035 nan 8.250 nan 0.000 0.479 177 E N 1.767 121.880 120.200 -0.145 0.000 2.502 177 E HA -0.047 4.303 4.350 0.000 0.000 0.261 177 E C 0.476 177.022 176.600 -0.090 0.000 0.974 177 E CA 0.991 57.340 56.400 -0.084 0.000 0.936 177 E CB 0.332 29.992 29.700 -0.067 0.000 0.926 177 E HN 0.896 nan 8.360 nan 0.000 0.459 178 G N 3.193 111.962 108.800 -0.051 0.000 2.421 178 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 178 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 178 G C 0.098 174.965 174.900 -0.056 0.000 0.974 178 G CA 0.601 45.675 45.100 -0.043 0.000 1.062 178 G HN 0.352 nan 8.290 nan 0.000 0.514 179 E N -0.959 119.205 120.200 -0.060 0.000 2.235 179 E HA 0.431 4.781 4.350 0.000 0.000 0.265 179 E C 0.491 177.068 176.600 -0.038 0.000 0.940 179 E CA -0.874 55.488 56.400 -0.063 0.000 0.819 179 E CB 1.263 30.910 29.700 -0.088 0.000 1.206 179 E HN 0.179 nan 8.360 nan 0.000 0.409 180 D N -0.458 119.921 120.400 -0.034 0.000 2.482 180 D HA 0.004 4.644 4.640 0.000 0.000 0.251 180 D C 0.134 176.420 176.300 -0.023 0.000 1.073 180 D CA 0.347 54.334 54.000 -0.021 0.000 0.892 180 D CB 0.509 41.299 40.800 -0.017 0.000 1.202 180 D HN 0.308 nan 8.370 nan 0.000 0.496 181 S N 1.847 117.529 115.700 -0.030 0.000 2.537 181 S HA 0.474 4.944 4.470 0.000 0.000 0.275 181 S C -2.691 171.890 174.600 -0.031 0.000 1.272 181 S CA -1.316 56.867 58.200 -0.029 0.000 1.050 181 S CB 1.461 64.643 63.200 -0.029 0.000 0.961 181 S HN -0.213 nan 8.310 nan 0.000 0.496 182 P HA 0.115 nan 4.420 nan 0.000 0.263 182 P C -0.260 177.021 177.300 -0.032 0.000 1.195 182 P CA 0.137 63.218 63.100 -0.032 0.000 0.762 182 P CB 0.299 31.980 31.700 -0.033 0.000 0.799 183 D N 1.196 121.578 120.400 -0.030 0.000 2.469 183 D HA 0.124 4.764 4.640 0.000 0.000 0.215 183 D C -0.108 176.168 176.300 -0.041 0.000 1.154 183 D CA -0.239 53.747 54.000 -0.023 0.000 0.832 183 D CB -0.577 40.226 40.800 0.005 0.000 1.008 183 D HN 0.368 nan 8.370 nan 0.000 0.506 184 C N -1.211 118.055 119.300 -0.057 0.000 3.312 184 C HA 0.714 5.174 4.460 0.000 0.000 0.332 184 C C -1.558 173.382 174.990 -0.083 0.000 1.340 184 C CA -1.334 57.632 59.018 -0.086 0.000 1.265 184 C CB 1.353 29.020 27.740 -0.122 0.000 1.563 184 C HN 0.017 nan 8.230 nan 0.000 0.471 185 K N 1.345 121.688 120.400 -0.095 0.000 2.293 185 K HA 0.652 4.972 4.320 0.000 0.000 0.267 185 K C -1.080 175.465 176.600 -0.091 0.000 1.010 185 K CA -0.361 55.877 56.287 -0.081 0.000 0.875 185 K CB 1.707 34.164 32.500 -0.071 0.000 1.106 185 K HN 0.639 nan 8.250 nan 0.000 0.450 186 L N 2.261 123.441 121.223 -0.072 0.000 2.287 186 L HA 0.349 4.689 4.340 0.000 0.000 0.287 186 L C -0.882 175.977 176.870 -0.019 0.000 1.022 186 L CA 0.199 55.004 54.840 -0.059 0.000 0.814 186 L CB 1.753 43.786 42.059 -0.043 0.000 1.217 186 L HN 0.490 nan 8.230 nan 0.000 0.420 187 T N 6.627 121.193 114.554 0.021 0.000 2.743 187 T HA 0.590 4.940 4.350 0.000 0.000 0.292 187 T C -0.916 173.894 174.700 0.184 0.000 0.972 187 T CA -0.108 62.046 62.100 0.090 0.000 0.967 187 T CB 0.803 69.768 68.868 0.161 0.000 0.926 187 T HN 0.497 nan 8.240 nan 0.000 0.459 188 L N 5.313 126.655 121.223 0.199 0.000 2.439 188 L HA 0.701 5.041 4.340 0.000 0.000 0.270 188 L C -1.326 175.768 176.870 0.373 0.000 0.972 188 L CA -0.582 54.431 54.840 0.288 0.000 0.836 188 L CB 1.655 43.844 42.059 0.216 0.000 1.255 188 L HN 0.428 nan 8.230 nan 0.000 0.404 189 V N 6.102 126.286 119.914 0.451 0.000 2.487 189 V HA 0.546 4.667 4.120 0.000 0.000 0.298 189 V C -0.382 175.904 176.094 0.319 0.000 1.028 189 V CA -0.553 61.996 62.300 0.414 0.000 0.860 189 V CB 1.645 33.685 31.823 0.361 0.000 0.991 189 V HN 0.587 nan 8.190 nan 0.000 0.427 190 L N 5.319 126.714 121.223 0.287 0.000 2.372 190 L HA 0.678 5.018 4.340 0.000 0.000 0.274 190 L C -0.829 176.208 176.870 0.278 0.000 0.988 190 L CA -0.634 54.363 54.840 0.262 0.000 0.833 190 L CB 2.019 44.308 42.059 0.383 0.000 1.236 190 L HN 0.391 nan 8.230 nan 0.000 0.410 191 V N 2.695 122.676 119.914 0.111 0.000 2.513 191 V HA 0.347 4.467 4.120 0.000 0.000 0.299 191 V C 0.087 176.130 176.094 -0.086 0.000 1.035 191 V CA -0.980 61.356 62.300 0.062 0.000 0.889 191 V CB 2.117 33.920 31.823 -0.034 0.000 0.988 191 V HN 0.606 nan 8.190 nan 0.000 0.440 192 K N 3.177 123.472 120.400 -0.176 0.000 2.339 192 K HA 0.314 4.634 4.320 0.000 0.000 0.286 192 K C -0.353 176.118 176.600 -0.215 0.000 1.050 192 K CA -0.031 56.058 56.287 -0.330 0.000 0.956 192 K CB 0.304 32.516 32.500 -0.481 0.000 0.990 192 K HN 0.629 nan 8.250 nan 0.000 0.475 193 N N 2.484 121.062 118.700 -0.203 0.000 2.653 193 N HA 0.219 4.959 4.740 0.000 0.000 0.261 193 N C -0.181 175.245 175.510 -0.139 0.000 1.216 193 N CA 0.671 53.629 53.050 -0.154 0.000 0.784 193 N CB 0.926 39.327 38.487 -0.144 0.000 1.327 193 N HN 0.759 nan 8.380 nan 0.000 0.539 194 G N 2.143 110.867 108.800 -0.126 0.000 2.550 194 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 194 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 194 G C 0.814 175.649 174.900 -0.109 0.000 1.190 194 G CA 0.074 45.112 45.100 -0.103 0.000 0.971 194 G HN 0.879 nan 8.290 nan 0.000 0.559 195 G N -0.169 108.579 108.800 -0.085 0.000 3.124 195 G HA2 0.484 4.444 3.960 0.000 0.000 0.212 195 G HA3 0.484 4.444 3.960 0.000 0.000 0.212 195 G C 0.503 175.355 174.900 -0.081 0.000 1.181 195 G CA 0.793 45.848 45.100 -0.074 0.000 0.803 195 G HN 0.644 nan 8.290 nan 0.000 0.529 196 L N 0.047 121.197 121.223 -0.121 0.000 2.301 196 L HA 0.570 4.910 4.340 0.000 0.000 0.264 196 L C -0.699 176.003 176.870 -0.280 0.000 1.016 196 L CA -1.267 53.472 54.840 -0.169 0.000 0.821 196 L CB 2.304 44.280 42.059 -0.138 0.000 1.346 196 L HN -0.162 nan 8.230 nan 0.000 0.429 197 I N 1.458 121.744 120.570 -0.472 0.000 2.406 197 I HA 0.284 4.454 4.170 0.000 0.000 0.290 197 I C -0.508 175.292 176.117 -0.528 0.000 0.999 197 I CA -0.361 60.600 61.300 -0.564 0.000 1.124 197 I CB 1.539 38.954 38.000 -0.975 0.000 1.289 197 I HN 0.636 nan 8.210 nan 0.000 0.441 198 N N 3.897 122.393 118.700 -0.341 0.000 2.422 198 N HA 0.553 5.293 4.740 0.000 0.000 0.266 198 N C 0.082 175.386 175.510 -0.343 0.000 1.007 198 N CA -0.285 52.580 53.050 -0.309 0.000 0.941 198 N CB 1.884 40.257 38.487 -0.189 0.000 1.115 198 N HN 0.793 nan 8.380 nan 0.000 0.492 199 G N 1.272 109.691 108.800 -0.635 0.000 2.432 199 G HA2 0.441 4.402 3.960 0.000 0.000 0.331 199 G HA3 0.441 4.402 3.960 0.000 0.000 0.331 199 G C -1.898 172.881 174.900 -0.201 0.000 1.170 199 G CA -0.283 44.374 45.100 -0.739 0.000 0.943 199 G HN 0.547 nan 8.290 nan 0.000 0.483 200 Y N 1.325 121.697 120.300 0.121 0.000 2.421 200 Y HA 0.724 5.274 4.550 0.000 0.000 0.339 200 Y C -1.151 174.994 175.900 0.409 0.000 0.996 200 Y CA -1.146 57.165 58.100 0.351 0.000 1.046 200 Y CB 1.888 40.531 38.460 0.305 0.000 1.226 200 Y HN 0.568 nan 8.280 nan 0.000 0.445 201 I N 5.491 126.159 120.570 0.163 0.000 2.692 201 I HA 0.509 4.679 4.170 0.000 0.000 0.293 201 I C -1.701 174.410 176.117 -0.010 0.000 1.200 201 I CA -0.164 61.221 61.300 0.141 0.000 1.036 201 I CB 2.300 40.347 38.000 0.078 0.000 1.258 201 I HN 0.746 nan 8.210 nan 0.000 0.421 202 T N 7.251 121.819 114.554 0.023 0.000 2.916 202 T HA 0.558 4.908 4.350 0.000 0.000 0.305 202 T C -1.701 172.948 174.700 -0.086 0.000 1.119 202 T CA -0.452 61.635 62.100 -0.021 0.000 1.008 202 T CB 1.498 70.349 68.868 -0.028 0.000 1.129 202 T HN 0.490 nan 8.240 nan 0.000 0.480 203 L N 4.471 125.547 121.223 -0.246 0.000 2.346 203 L HA 0.715 5.055 4.340 0.000 0.000 0.276 203 L C -0.663 176.047 176.870 -0.268 0.000 1.006 203 L CA -0.844 53.776 54.840 -0.367 0.000 0.817 203 L CB 1.750 43.338 42.059 -0.786 0.000 1.272 203 L HN 0.663 nan 8.230 nan 0.000 0.421 204 M N 3.851 123.328 119.600 -0.204 0.000 2.067 204 M HA 0.408 4.888 4.480 0.000 0.000 0.286 204 M C -0.054 176.148 176.300 -0.163 0.000 0.922 204 M CA -0.469 54.738 55.300 -0.155 0.000 0.937 204 M CB 1.389 33.937 32.600 -0.087 0.000 1.550 204 M HN 0.654 nan 8.290 nan 0.000 0.433 205 G N 2.751 111.431 108.800 -0.201 0.000 2.559 205 G HA2 0.427 4.387 3.960 0.000 0.000 0.235 205 G HA3 0.427 4.387 3.960 0.000 0.000 0.235 205 G C 0.114 174.941 174.900 -0.121 0.000 1.266 205 G CA 0.234 45.223 45.100 -0.185 0.000 0.847 205 G HN 0.943 nan 8.290 nan 0.000 0.583 206 A N 0.603 123.367 122.820 -0.094 0.000 2.573 206 A HA 0.637 4.957 4.320 0.000 0.000 0.269 206 A C 0.436 177.993 177.584 -0.046 0.000 0.901 206 A CA 0.536 52.534 52.037 -0.065 0.000 1.066 206 A CB -0.034 18.931 19.000 -0.057 0.000 1.221 206 A HN 1.753 nan 8.150 nan 0.000 0.483 207 S N -1.796 113.877 115.700 -0.045 0.000 2.596 207 S HA 0.467 4.938 4.470 0.000 0.000 0.270 207 S C 0.458 175.047 174.600 -0.018 0.000 1.155 207 S CA 0.142 58.333 58.200 -0.015 0.000 0.827 207 S CB 1.303 64.514 63.200 0.019 0.000 1.130 207 S HN 0.232 nan 8.310 nan 0.000 0.467 208 E N 0.131 120.333 120.200 0.005 0.000 2.110 208 E HA -0.199 4.152 4.350 0.000 0.000 0.193 208 E C 1.527 178.128 176.600 0.001 0.000 0.988 208 E CA 1.468 57.866 56.400 -0.003 0.000 0.804 208 E CB -0.292 29.416 29.700 0.013 0.000 0.745 208 E HN 0.747 nan 8.360 nan 0.000 0.458 209 Y N 1.168 121.425 120.300 -0.072 0.000 2.242 209 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 209 Y C 2.507 178.339 175.900 -0.113 0.000 1.137 209 Y CA 2.322 60.376 58.100 -0.078 0.000 1.181 209 Y CB -0.437 37.984 38.460 -0.066 0.000 0.989 209 Y HN 0.183 nan 8.280 nan 0.000 0.527 210 T N -2.089 112.367 114.554 -0.162 0.000 2.851 210 T HA -0.097 4.253 4.350 0.000 0.000 0.262 210 T C 1.323 175.796 174.700 -0.379 0.000 1.043 210 T CA 1.195 63.105 62.100 -0.316 0.000 1.140 210 T CB -0.569 68.194 68.868 -0.175 0.000 0.872 210 T HN 0.234 nan 8.240 nan 0.000 0.446 211 N N 1.193 119.742 118.700 -0.252 0.000 2.485 211 N HA 0.158 4.898 4.740 0.000 0.000 0.199 211 N C 0.696 176.083 175.510 -0.206 0.000 1.236 211 N CA 0.396 53.309 53.050 -0.228 0.000 0.852 211 N CB -0.027 38.380 38.487 -0.133 0.000 1.018 211 N HN 0.495 nan 8.380 nan 0.000 0.457 212 T N -0.940 113.458 114.554 -0.260 0.000 3.009 212 T HA 0.260 4.610 4.350 0.000 0.000 0.267 212 T C 1.701 176.257 174.700 -0.240 0.000 0.942 212 T CA -0.332 61.650 62.100 -0.197 0.000 0.883 212 T CB 0.599 69.379 68.868 -0.147 0.000 1.192 212 T HN 0.046 nan 8.240 nan 0.000 0.524 213 L N 0.584 121.573 121.223 -0.391 0.000 2.081 213 L HA -0.008 4.332 4.340 0.000 0.000 0.212 213 L C 1.276 178.120 176.870 -0.043 0.000 1.080 213 L CA 1.643 56.274 54.840 -0.348 0.000 0.754 213 L CB -0.433 41.323 42.059 -0.505 0.000 0.893 213 L HN 0.369 nan 8.230 nan 0.000 0.433 214 F N -0.183 119.569 119.950 -0.329 0.000 2.697 214 F HA 0.018 4.545 4.527 0.001 0.000 0.297 214 F C 1.552 177.209 175.800 -0.239 0.000 1.203 214 F CA -0.244 57.552 58.000 -0.340 0.000 1.421 214 F CB 0.045 38.718 39.000 -0.545 0.000 1.033 214 F HN 0.046 nan 8.300 nan 0.000 0.512 215 K N 0.012 120.409 120.400 -0.006 0.000 2.374 215 K HA 0.113 4.433 4.320 0.000 0.000 0.196 215 K C 0.090 176.667 176.600 -0.038 0.000 1.023 215 K CA 0.138 56.407 56.287 -0.030 0.000 1.103 215 K CB 0.202 32.683 32.500 -0.033 0.000 0.848 215 K HN 0.216 nan 8.250 nan 0.000 0.528 216 N N 0.879 119.553 118.700 -0.043 0.000 2.432 216 N HA 0.087 4.827 4.740 0.000 0.000 0.292 216 N C 0.381 175.836 175.510 -0.091 0.000 1.193 216 N CA -0.306 52.716 53.050 -0.046 0.000 0.878 216 N CB 1.238 39.709 38.487 -0.027 0.000 1.252 216 N HN 0.156 nan 8.380 nan 0.000 0.520 217 N N -0.884 117.775 118.700 -0.068 0.000 2.356 217 N HA -0.022 4.718 4.740 0.000 0.000 0.178 217 N C -0.416 175.050 175.510 -0.074 0.000 1.075 217 N CA 0.256 53.257 53.050 -0.080 0.000 0.889 217 N CB 0.634 39.107 38.487 -0.024 0.000 0.999 217 N HN 0.372 nan 8.380 nan 0.000 0.464 218 Q N 1.559 121.332 119.800 -0.045 0.000 2.454 218 Q HA 0.403 4.743 4.340 0.000 0.000 0.255 218 Q C -1.579 174.417 176.000 -0.006 0.000 1.034 218 Q CA -0.554 55.234 55.803 -0.025 0.000 0.736 218 Q CB 2.448 31.181 28.738 -0.009 0.000 1.210 218 Q HN 0.067 nan 8.270 nan 0.000 0.500 219 V N 1.172 121.090 119.914 0.006 0.000 2.735 219 V HA 0.594 4.714 4.120 0.000 0.000 0.310 219 V C -0.212 175.934 176.094 0.088 0.000 1.061 219 V CA -0.644 61.693 62.300 0.061 0.000 0.913 219 V CB 2.365 34.276 31.823 0.146 0.000 1.005 219 V HN 0.582 nan 8.190 nan 0.000 0.428 220 T N 4.910 119.516 114.554 0.086 0.000 2.881 220 T HA 0.652 5.002 4.350 0.000 0.000 0.291 220 T C -0.587 174.183 174.700 0.116 0.000 0.990 220 T CA -0.134 62.027 62.100 0.101 0.000 0.976 220 T CB 0.907 69.817 68.868 0.069 0.000 0.970 220 T HN 0.416 nan 8.240 nan 0.000 0.438 221 I N 3.042 123.716 120.570 0.173 0.000 2.404 221 I HA 0.434 4.604 4.170 0.000 0.000 0.293 221 I C -0.463 175.814 176.117 0.267 0.000 0.992 221 I CA -0.807 60.597 61.300 0.173 0.000 1.149 221 I CB 1.593 39.652 38.000 0.100 0.000 1.315 221 I HN 0.455 nan 8.210 nan 0.000 0.446 222 D N 5.713 126.230 120.400 0.195 0.000 2.362 222 D HA 0.484 5.124 4.640 0.000 0.000 0.247 222 D C -0.911 175.513 176.300 0.207 0.000 1.050 222 D CA -0.228 53.890 54.000 0.196 0.000 0.839 222 D CB 3.220 44.087 40.800 0.112 0.000 1.283 222 D HN 0.056 nan 8.370 nan 0.000 0.477 223 V N 3.405 123.480 119.914 0.268 0.000 2.419 223 V HA 0.252 4.372 4.120 0.000 0.000 0.287 223 V C -0.561 175.669 176.094 0.227 0.000 1.017 223 V CA -0.879 61.567 62.300 0.243 0.000 0.844 223 V CB 1.492 33.515 31.823 0.334 0.000 1.011 223 V HN 0.387 nan 8.190 nan 0.000 0.429 224 N N 4.877 123.656 118.700 0.130 0.000 2.399 224 N HA 0.672 5.413 4.740 0.000 0.000 0.295 224 N C -1.170 174.377 175.510 0.061 0.000 1.048 224 N CA -0.523 52.582 53.050 0.092 0.000 0.886 224 N CB 2.649 41.161 38.487 0.042 0.000 1.185 224 N HN 0.315 nan 8.380 nan 0.000 0.487 225 L N 1.394 122.667 121.223 0.083 0.000 2.356 225 L HA 0.659 4.999 4.340 0.000 0.000 0.277 225 L C -0.148 176.703 176.870 -0.033 0.000 0.996 225 L CA -0.956 53.873 54.840 -0.019 0.000 0.822 225 L CB 1.450 43.594 42.059 0.141 0.000 1.256 225 L HN 0.631 nan 8.230 nan 0.000 0.413 226 A N 3.482 126.152 122.820 -0.251 0.000 2.343 226 A HA 0.894 5.214 4.320 0.000 0.000 0.316 226 A C -1.269 176.149 177.584 -0.277 0.000 1.104 226 A CA -0.300 51.676 52.037 -0.102 0.000 0.768 226 A CB 0.608 19.529 19.000 -0.131 0.000 1.213 226 A HN 0.411 nan 8.150 nan 0.000 0.456 227 F N 0.815 120.822 119.950 0.095 0.000 2.579 227 F HA 0.505 5.032 4.527 0.000 0.000 0.324 227 F C 0.354 176.221 175.800 0.112 0.000 1.058 227 F CA -0.780 57.298 58.000 0.130 0.000 0.944 227 F CB 1.771 40.917 39.000 0.244 0.000 1.245 227 F HN 0.715 nan 8.300 nan 0.000 0.477 228 D N -1.036 119.539 120.400 0.291 0.000 2.466 228 D HA 0.126 4.766 4.640 0.000 0.000 0.262 228 D C 0.631 177.066 176.300 0.224 0.000 1.177 228 D CA -0.680 53.422 54.000 0.171 0.000 1.035 228 D CB 0.017 40.886 40.800 0.115 0.000 1.105 228 D HN 0.682 nan 8.370 nan 0.000 0.551 229 N N -1.864 116.910 118.700 0.122 0.000 2.503 229 N HA -0.214 4.526 4.740 0.000 0.000 0.189 229 N C 0.626 176.289 175.510 0.256 0.000 1.048 229 N CA 1.135 54.270 53.050 0.141 0.000 0.905 229 N CB -0.476 38.049 38.487 0.062 0.000 0.951 229 N HN 0.530 nan 8.380 nan 0.000 0.446 230 T N -4.782 109.913 114.554 0.234 0.000 3.176 230 T HA 0.430 4.780 4.350 0.000 0.000 0.263 230 T C 1.230 176.069 174.700 0.233 0.000 1.021 230 T CA -0.039 62.189 62.100 0.212 0.000 0.905 230 T CB 0.332 69.291 68.868 0.152 0.000 1.057 230 T HN 0.337 nan 8.240 nan 0.000 0.558 231 G N 1.731 110.720 108.800 0.315 0.000 2.160 231 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 231 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 231 G C -0.152 174.978 174.900 0.384 0.000 1.008 231 G CA -0.093 45.171 45.100 0.274 0.000 0.724 231 G HN 0.653 nan 8.290 nan 0.000 0.514 232 Q N -0.254 119.745 119.800 0.331 0.000 2.230 232 Q HA 0.500 4.840 4.340 0.000 0.000 0.248 232 Q C 0.798 176.906 176.000 0.182 0.000 0.915 232 Q CA -0.778 55.157 55.803 0.220 0.000 0.900 232 Q CB 1.653 30.457 28.738 0.110 0.000 1.229 232 Q HN 0.274 nan 8.270 nan 0.000 0.439 233 I N 2.317 122.885 120.570 -0.003 0.000 2.634 233 I HA 0.080 4.250 4.170 0.000 0.000 0.284 233 I C 0.519 176.534 176.117 -0.171 0.000 1.124 233 I CA 0.028 61.165 61.300 -0.273 0.000 1.417 233 I CB 0.306 38.143 38.000 -0.273 0.000 1.396 233 I HN 0.492 nan 8.210 nan 0.000 0.571 234 I N 6.022 126.446 120.570 -0.244 0.000 2.361 234 I HA 0.041 4.211 4.170 0.000 0.000 0.282 234 I C 1.590 177.542 176.117 -0.276 0.000 1.075 234 I CA -0.219 60.946 61.300 -0.226 0.000 1.205 234 I CB 1.012 38.833 38.000 -0.298 0.000 1.406 234 I HN 0.686 nan 8.210 nan 0.000 0.481 235 T N 2.278 116.745 114.554 -0.146 0.000 2.737 235 T HA -0.302 4.048 4.350 0.000 0.000 0.269 235 T C 1.656 176.311 174.700 -0.075 0.000 1.040 235 T CA 1.678 63.721 62.100 -0.096 0.000 1.142 235 T CB -0.581 68.275 68.868 -0.020 0.000 0.861 235 T HN 0.666 nan 8.240 nan 0.000 0.456 236 Y N 0.920 121.197 120.300 -0.039 0.000 2.616 236 Y HA 0.465 5.016 4.550 0.000 0.000 0.296 236 Y C 1.669 177.552 175.900 -0.028 0.000 1.154 236 Y CA -0.229 57.853 58.100 -0.030 0.000 1.325 236 Y CB -0.511 37.934 38.460 -0.024 0.000 1.007 236 Y HN 0.204 nan 8.280 nan 0.000 0.542 237 L N -0.522 120.389 121.223 -0.521 0.000 2.664 237 L HA 0.282 4.622 4.340 0.000 0.000 0.233 237 L C 0.290 177.045 176.870 -0.192 0.000 1.113 237 L CA -0.104 54.517 54.840 -0.365 0.000 0.896 237 L CB 0.233 41.993 42.059 -0.499 0.000 1.163 237 L HN 0.011 nan 8.230 nan 0.000 0.497 238 S N -1.550 114.043 115.700 -0.179 0.000 2.664 238 S HA 0.313 4.783 4.470 0.000 0.000 0.304 238 S C 0.940 175.503 174.600 -0.063 0.000 1.099 238 S CA -0.595 57.532 58.200 -0.123 0.000 1.003 238 S CB 2.148 65.238 63.200 -0.183 0.000 1.092 238 S HN -0.058 nan 8.310 nan 0.000 0.525 239 S N 0.411 116.094 115.700 -0.029 0.000 2.425 239 S HA 0.067 4.537 4.470 0.000 0.000 0.225 239 S C 0.531 175.120 174.600 -0.018 0.000 1.024 239 S CA 0.119 58.316 58.200 -0.005 0.000 0.951 239 S CB -0.227 62.992 63.200 0.032 0.000 0.796 239 S HN 0.513 nan 8.310 nan 0.000 0.498 240 L N 2.894 124.098 121.223 -0.031 0.000 2.360 240 L HA 0.252 4.592 4.340 0.000 0.000 0.276 240 L C 0.400 177.236 176.870 -0.057 0.000 1.121 240 L CA 0.360 55.177 54.840 -0.039 0.000 0.845 240 L CB 0.386 42.421 42.059 -0.040 0.000 1.143 240 L HN -0.217 nan 8.230 nan 0.000 0.452 241 K N 3.186 123.560 120.400 -0.043 0.000 2.498 241 K HA 0.276 4.596 4.320 0.000 0.000 0.207 241 K C -0.541 176.038 176.600 -0.036 0.000 1.033 241 K CA 0.126 56.391 56.287 -0.038 0.000 1.138 241 K CB -0.157 32.327 32.500 -0.026 0.000 0.860 241 K HN 0.703 nan 8.250 nan 0.000 0.490 242 S N -0.360 115.314 115.700 -0.043 0.000 2.566 242 S HA 0.274 4.745 4.470 0.000 0.000 0.273 242 S C -0.683 173.891 174.600 -0.043 0.000 1.157 242 S CA -1.084 57.093 58.200 -0.038 0.000 0.938 242 S CB 1.510 64.690 63.200 -0.034 0.000 1.087 242 S HN 0.069 nan 8.310 nan 0.000 0.474 243 N N 1.596 120.272 118.700 -0.041 0.000 2.395 243 N HA 0.213 4.953 4.740 0.000 0.000 0.246 243 N C -0.227 175.266 175.510 -0.029 0.000 1.246 243 N CA -0.018 53.008 53.050 -0.040 0.000 0.879 243 N CB -0.020 38.444 38.487 -0.037 0.000 1.098 243 N HN 0.692 nan 8.380 nan 0.000 0.444 244 L N 1.739 122.957 121.223 -0.008 0.000 2.468 244 L HA 0.382 4.722 4.340 0.000 0.000 0.254 244 L C 0.857 177.683 176.870 -0.073 0.000 1.171 244 L CA -0.400 54.446 54.840 0.011 0.000 0.809 244 L CB 0.426 42.529 42.059 0.073 0.000 1.155 244 L HN 0.612 nan 8.230 nan 0.000 0.473 245 N N -0.926 117.745 118.700 -0.047 0.000 2.934 245 N HA 0.416 5.156 4.740 0.000 0.000 0.253 245 N C -1.142 174.323 175.510 -0.075 0.000 1.466 245 N CA -0.617 52.305 53.050 -0.212 0.000 0.858 245 N CB 1.290 39.715 38.487 -0.102 0.000 1.459 245 N HN 0.241 nan 8.380 nan 0.000 0.532 246 F N 1.056 121.025 119.950 0.032 0.000 2.440 246 F HA 0.215 4.742 4.527 0.000 0.000 0.323 246 F C 1.534 177.320 175.800 -0.023 0.000 1.192 246 F CA -0.415 57.551 58.000 -0.056 0.000 1.252 246 F CB 0.568 39.541 39.000 -0.045 0.000 1.214 246 F HN 0.190 nan 8.300 nan 0.000 0.578 247 K N 1.424 121.764 120.400 -0.100 0.000 2.322 247 K HA 0.059 4.379 4.320 0.000 0.000 0.283 247 K C -1.218 175.407 176.600 0.041 0.000 1.042 247 K CA -0.305 55.812 56.287 -0.285 0.000 0.958 247 K CB 0.591 32.566 32.500 -0.876 0.000 0.984 247 K HN 0.574 nan 8.250 nan 0.000 0.473 248 D N 4.234 124.769 120.400 0.224 0.000 2.405 248 D HA 0.239 4.879 4.640 0.000 0.000 0.264 248 D C -0.622 175.799 176.300 0.201 0.000 1.240 248 D CA -0.105 53.995 54.000 0.166 0.000 0.893 248 D CB -0.280 40.619 40.800 0.165 0.000 1.198 248 D HN 1.001 nan 8.370 nan 0.000 0.514 249 N N 0.803 119.593 118.700 0.149 0.000 1.217 249 N HA -0.261 4.479 4.740 0.000 0.000 0.134 249 N C 0.328 176.036 175.510 0.330 0.000 0.831 249 N CA 0.815 53.962 53.050 0.161 0.000 0.924 249 N CB -0.475 38.082 38.487 0.116 0.000 1.146 249 N HN 0.317 nan 8.380 nan 0.000 0.558 250 Q N 1.278 121.237 119.800 0.265 0.000 2.444 250 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 250 Q C -0.315 175.760 176.000 0.125 0.000 0.948 250 Q CA 0.864 56.823 55.803 0.259 0.000 0.946 250 Q CB -0.223 28.573 28.738 0.097 0.000 1.027 250 Q HN 0.310 nan 8.270 nan 0.000 0.513 251 N N -0.147 118.698 118.700 0.241 0.000 2.563 251 N HA 0.379 5.119 4.740 0.000 0.000 0.288 251 N C -0.120 175.577 175.510 0.313 0.000 1.246 251 N CA -0.519 52.598 53.050 0.112 0.000 0.946 251 N CB 0.901 39.437 38.487 0.081 0.000 1.213 251 N HN 0.002 nan 8.380 nan 0.000 0.578 252 M N 1.126 120.807 119.600 0.135 0.000 2.216 252 M HA 0.315 4.795 4.480 0.000 0.000 0.356 252 M C 0.448 176.870 176.300 0.202 0.000 1.205 252 M CA -0.534 54.911 55.300 0.243 0.000 1.122 252 M CB 1.110 33.743 32.600 0.057 0.000 1.571 252 M HN 0.549 nan 8.290 nan 0.000 0.464 253 A N 2.703 125.658 122.820 0.225 0.000 2.406 253 A HA 0.334 4.654 4.320 0.000 0.000 0.243 253 A C 0.101 177.741 177.584 0.093 0.000 1.082 253 A CA 0.017 52.150 52.037 0.160 0.000 0.786 253 A CB 0.151 19.269 19.000 0.197 0.000 1.029 253 A HN 0.770 nan 8.150 nan 0.000 0.495 254 T N 0.330 114.932 114.554 0.079 0.000 2.867 254 T HA 0.673 5.023 4.350 0.000 0.000 0.282 254 T C 0.266 174.998 174.700 0.054 0.000 1.000 254 T CA 0.804 62.935 62.100 0.051 0.000 1.042 254 T CB 1.220 70.115 68.868 0.045 0.000 0.973 254 T HN 2.059 nan 8.240 nan 0.000 0.465 255 G N 1.685 110.507 108.800 0.037 0.000 2.375 255 G HA2 0.104 4.064 3.960 0.000 0.000 0.663 255 G HA3 0.104 4.064 3.960 0.000 0.000 0.663 255 G C -0.551 174.366 174.900 0.028 0.000 1.391 255 G CA -1.142 43.983 45.100 0.043 0.000 0.949 255 G HN 0.740 nan 8.290 nan 0.000 0.646 256 T N 1.036 115.611 114.554 0.035 0.000 2.919 256 T HA 0.499 4.849 4.350 0.000 0.000 0.302 256 T C 0.917 175.638 174.700 0.035 0.000 1.031 256 T CA 0.202 62.318 62.100 0.026 0.000 1.127 256 T CB 0.753 69.642 68.868 0.035 0.000 0.952 256 T HN 0.513 nan 8.240 nan 0.000 0.540 257 I N 2.811 123.380 120.570 -0.000 0.000 2.312 257 I HA 0.171 4.341 4.170 0.000 0.000 0.290 257 I C 0.469 176.629 176.117 0.072 0.000 1.008 257 I CA -0.503 60.797 61.300 0.001 0.000 1.226 257 I CB 1.124 39.022 38.000 -0.169 0.000 1.371 257 I HN 0.564 nan 8.210 nan 0.000 0.468 258 T N 4.908 119.545 114.554 0.139 0.000 3.162 258 T HA 0.185 4.535 4.350 0.000 0.000 0.316 258 T C 0.043 174.841 174.700 0.163 0.000 1.182 258 T CA 0.028 62.205 62.100 0.129 0.000 1.015 258 T CB -0.075 68.864 68.868 0.119 0.000 1.089 258 T HN 0.752 nan 8.240 nan 0.000 0.646 259 S N 1.568 117.356 115.700 0.148 0.000 3.152 259 S HA -0.063 4.407 4.470 0.000 0.000 0.857 259 S C 0.376 175.127 174.600 0.252 0.000 1.044 259 S CA 0.118 58.423 58.200 0.176 0.000 1.231 259 S CB -0.710 62.586 63.200 0.160 0.000 0.871 259 S HN 1.197 nan 8.310 nan 0.000 0.252 260 A N 4.757 127.723 122.820 0.243 0.000 2.543 260 A HA 0.383 4.704 4.320 0.000 0.000 0.279 260 A C 1.110 178.881 177.584 0.312 0.000 0.917 260 A CA 0.638 52.885 52.037 0.351 0.000 1.036 260 A CB 0.042 19.118 19.000 0.128 0.000 1.227 260 A HN 0.805 nan 8.150 nan 0.000 0.503 261 K N 0.329 120.854 120.400 0.208 0.000 2.103 261 K HA -0.148 4.172 4.320 0.000 0.000 0.207 261 K C 1.818 178.430 176.600 0.020 0.000 1.048 261 K CA 1.744 58.087 56.287 0.092 0.000 0.930 261 K CB -0.292 32.286 32.500 0.129 0.000 0.716 261 K HN 0.472 nan 8.250 nan 0.000 0.444 262 G N -0.067 108.783 108.800 0.083 0.000 2.498 262 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 262 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 262 G C 0.947 175.765 174.900 -0.136 0.000 1.119 262 G CA 0.367 45.433 45.100 -0.056 0.000 0.766 262 G HN 0.265 nan 8.290 nan 0.000 0.552 263 F N 0.206 120.138 119.950 -0.030 0.000 2.789 263 F HA 0.377 4.904 4.527 0.000 0.000 0.300 263 F C 1.505 177.285 175.800 -0.034 0.000 1.132 263 F CA -0.061 57.937 58.000 -0.003 0.000 1.404 263 F CB 0.007 39.034 39.000 0.044 0.000 1.114 263 F HN -0.040 nan 8.300 nan 0.000 0.584 264 M N 0.717 120.267 119.600 -0.083 0.000 2.247 264 M HA 0.241 4.721 4.480 0.000 0.000 0.326 264 M C -2.326 173.876 176.300 -0.163 0.000 1.134 264 M CA -2.472 52.600 55.300 -0.380 0.000 1.136 264 M CB -0.213 31.710 32.600 -1.128 0.000 1.454 264 M HN -0.311 nan 8.290 nan 0.000 0.467 265 P HA 0.036 nan 4.420 nan 0.000 0.271 265 P C -0.291 177.069 177.300 0.101 0.000 1.226 265 P CA -0.042 62.964 63.100 -0.156 0.000 0.765 265 P CB 0.409 31.859 31.700 -0.417 0.000 0.835 266 S N 2.543 118.389 115.700 0.243 0.000 2.575 266 S HA -0.005 4.465 4.470 0.000 0.000 0.295 266 S C 1.450 176.107 174.600 0.095 0.000 1.267 266 S CA 0.414 58.683 58.200 0.114 0.000 1.074 266 S CB -0.320 62.872 63.200 -0.014 0.000 0.829 266 S HN 0.574 nan 8.310 nan 0.000 0.497 267 T N 2.339 116.978 114.554 0.141 0.000 3.023 267 T HA -0.046 4.304 4.350 0.000 0.000 0.266 267 T C 1.754 176.475 174.700 0.034 0.000 1.093 267 T CA 1.233 63.413 62.100 0.132 0.000 1.129 267 T CB -0.648 68.375 68.868 0.259 0.000 0.899 267 T HN 0.632 nan 8.240 nan 0.000 0.491 268 T N 2.113 116.667 114.554 -0.001 0.000 2.737 268 T HA 0.163 4.513 4.350 0.000 0.000 0.265 268 T C 2.455 177.074 174.700 -0.136 0.000 1.038 268 T CA 1.193 63.267 62.100 -0.043 0.000 1.144 268 T CB -0.597 68.247 68.868 -0.040 0.000 0.866 268 T HN 0.573 nan 8.240 nan 0.000 0.434 269 A N 0.524 123.174 122.820 -0.283 0.000 1.878 269 A HA 0.168 4.488 4.320 0.000 0.000 0.213 269 A C 0.372 177.576 177.584 -0.632 0.000 1.192 269 A CA 0.520 52.222 52.037 -0.558 0.000 0.619 269 A CB -0.344 18.099 19.000 -0.928 0.000 0.837 269 A HN 0.604 nan 8.150 nan 0.000 0.446 270 Y N 0.250 120.501 120.300 -0.082 0.000 2.712 270 Y HA 0.435 4.985 4.550 0.000 0.000 0.328 270 Y C -2.762 173.009 175.900 -0.216 0.000 0.995 270 Y CA -2.999 55.001 58.100 -0.168 0.000 1.283 270 Y CB 0.582 38.901 38.460 -0.234 0.000 1.092 270 Y HN 0.141 nan 8.280 nan 0.000 0.519 271 P HA 0.134 nan 4.420 nan 0.000 0.274 271 P C -0.647 176.551 177.300 -0.170 0.000 1.246 271 P CA -0.278 62.785 63.100 -0.063 0.000 0.795 271 P CB 0.888 32.587 31.700 -0.003 0.000 1.006 272 F N -0.259 119.681 119.950 -0.017 0.000 2.377 272 F HA 0.347 4.874 4.527 0.000 0.000 0.328 272 F C 1.028 176.797 175.800 -0.052 0.000 1.094 272 F CA -0.520 57.458 58.000 -0.038 0.000 1.093 272 F CB 0.369 39.347 39.000 -0.036 0.000 1.214 272 F HN 0.070 nan 8.300 nan 0.000 0.518 273 I N 1.625 122.268 120.570 0.121 0.000 2.683 273 I HA -0.060 4.110 4.170 0.000 0.000 0.286 273 I C 1.104 177.236 176.117 0.026 0.000 1.175 273 I CA 0.495 61.793 61.300 -0.003 0.000 1.429 273 I CB 0.833 38.811 38.000 -0.036 0.000 1.371 273 I HN 0.733 nan 8.210 nan 0.000 0.569 274 T N 5.086 119.629 114.554 -0.018 0.000 3.038 274 T HA 0.106 4.456 4.350 0.000 0.000 0.244 274 T C 0.208 174.998 174.700 0.149 0.000 1.016 274 T CA 0.302 62.455 62.100 0.087 0.000 1.098 274 T CB 0.170 69.139 68.868 0.167 0.000 0.954 274 T HN 0.531 nan 8.240 nan 0.000 0.469 275 Y N -1.056 119.266 120.300 0.037 0.000 2.772 275 Y HA 0.883 5.433 4.550 0.000 0.000 0.324 275 Y C 1.641 177.560 175.900 0.031 0.000 1.169 275 Y CA -1.084 57.033 58.100 0.029 0.000 1.198 275 Y CB 0.193 38.668 38.460 0.025 0.000 1.402 275 Y HN -0.111 nan 8.280 nan 0.000 0.577 276 A N 0.110 123.071 122.820 0.234 0.000 1.832 276 A HA -0.102 4.218 4.320 0.000 0.000 0.214 276 A C 1.870 179.495 177.584 0.069 0.000 1.200 276 A CA 2.229 54.337 52.037 0.117 0.000 0.610 276 A CB -1.499 17.573 19.000 0.121 0.000 0.842 276 A HN 0.844 nan 8.150 nan 0.000 0.444 277 T N -0.002 114.650 114.554 0.164 0.000 3.317 277 T HA 0.091 4.441 4.350 0.000 0.000 0.250 277 T C 0.388 175.097 174.700 0.016 0.000 1.106 277 T CA 0.005 62.172 62.100 0.110 0.000 0.986 277 T CB -0.714 68.251 68.868 0.162 0.000 1.010 277 T HN 0.516 nan 8.240 nan 0.000 0.560 278 E N 0.787 120.811 120.200 -0.292 0.000 2.290 278 E HA 0.134 4.484 4.350 0.000 0.000 0.277 278 E C 1.303 177.781 176.600 -0.204 0.000 1.035 278 E CA -0.091 55.986 56.400 -0.539 0.000 0.873 278 E CB 0.897 29.868 29.700 -1.215 0.000 1.029 278 E HN 0.500 nan 8.360 nan 0.000 0.419 279 T N 2.012 116.513 114.554 -0.088 0.000 2.953 279 T HA 0.059 4.409 4.350 0.000 0.000 0.247 279 T C 1.155 175.883 174.700 0.048 0.000 1.029 279 T CA -0.180 61.925 62.100 0.010 0.000 1.144 279 T CB -0.104 68.791 68.868 0.046 0.000 0.870 279 T HN 0.602 nan 8.240 nan 0.000 0.446 280 L N 2.118 123.352 121.223 0.019 0.000 3.823 280 L HA -0.167 4.173 4.340 0.000 0.000 0.525 280 L C 0.280 177.217 176.870 0.112 0.000 1.247 280 L CA -0.301 54.554 54.840 0.025 0.000 0.776 280 L CB -1.497 40.532 42.059 -0.050 0.000 1.443 280 L HN 0.318 nan 8.230 nan 0.000 0.831 281 N N 0.699 119.510 118.700 0.185 0.000 2.512 281 N HA -0.093 4.647 4.740 0.000 0.000 0.183 281 N C 1.302 176.989 175.510 0.295 0.000 1.073 281 N CA 1.220 54.469 53.050 0.333 0.000 0.911 281 N CB 0.152 38.767 38.487 0.214 0.000 0.964 281 N HN 0.617 nan 8.380 nan 0.000 0.447 282 E N -0.045 120.252 120.200 0.162 0.000 2.516 282 E HA -0.036 4.314 4.350 0.000 0.000 0.199 282 E C 0.398 177.089 176.600 0.152 0.000 1.069 282 E CA 0.496 56.989 56.400 0.156 0.000 0.876 282 E CB 0.021 29.786 29.700 0.109 0.000 0.843 282 E HN 0.197 nan 8.360 nan 0.000 0.530 283 D N -0.584 119.804 120.400 -0.020 0.000 2.340 283 D HA 0.004 4.645 4.640 0.000 0.000 0.220 283 D C -0.546 175.413 176.300 -0.569 0.000 1.039 283 D CA 0.315 54.141 54.000 -0.291 0.000 0.866 283 D CB 0.116 40.626 40.800 -0.483 0.000 0.913 283 D HN 0.225 nan 8.370 nan 0.000 0.523 284 Y N -0.086 120.095 120.300 -0.198 0.000 2.387 284 Y HA 0.504 5.055 4.550 0.001 0.000 0.336 284 Y C 0.377 176.003 175.900 -0.457 0.000 1.067 284 Y CA -0.792 57.055 58.100 -0.422 0.000 1.114 284 Y CB 1.766 39.920 38.460 -0.511 0.000 1.208 284 Y HN -0.314 nan 8.280 nan 0.000 0.458 285 I N 3.538 123.841 120.570 -0.446 0.000 2.447 285 I HA 0.294 4.464 4.170 0.000 0.000 0.287 285 I C -1.409 174.464 176.117 -0.407 0.000 1.023 285 I CA -0.796 60.349 61.300 -0.259 0.000 1.083 285 I CB 1.171 39.114 38.000 -0.095 0.000 1.245 285 I HN 0.525 nan 8.210 nan 0.000 0.434 286 Y N 4.451 124.786 120.300 0.058 0.000 2.377 286 Y HA 0.821 5.372 4.550 0.000 0.000 0.339 286 Y C 0.702 176.660 175.900 0.097 0.000 1.011 286 Y CA -0.562 57.540 58.100 0.005 0.000 1.093 286 Y CB 1.994 40.444 38.460 -0.018 0.000 1.201 286 Y HN 0.595 nan 8.280 nan 0.000 0.455 287 G N 0.893 109.798 108.800 0.174 0.000 2.753 287 G HA2 0.601 4.561 3.960 0.000 0.000 0.303 287 G HA3 0.601 4.561 3.960 0.000 0.000 0.303 287 G C -1.867 173.093 174.900 0.101 0.000 1.242 287 G CA -0.798 44.497 45.100 0.325 0.000 0.810 287 G HN 0.496 nan 8.290 nan 0.000 0.515 288 E N -1.862 118.472 120.200 0.223 0.000 2.375 288 E HA 0.528 4.878 4.350 0.000 0.000 0.280 288 E C -0.764 175.846 176.600 0.018 0.000 0.972 288 E CA -0.810 55.576 56.400 -0.024 0.000 0.782 288 E CB 2.173 31.838 29.700 -0.059 0.000 1.229 288 E HN 1.039 nan 8.360 nan 0.000 0.439 289 C N 0.684 119.855 119.300 -0.216 0.000 3.321 289 C HA 0.831 5.291 4.460 0.000 0.000 0.363 289 C C -1.579 173.126 174.990 -0.475 0.000 1.705 289 C CA -0.589 58.366 59.018 -0.105 0.000 1.298 289 C CB 0.356 28.200 27.740 0.173 0.000 2.086 289 C HN 0.747 nan 8.230 nan 0.000 0.438 290 Y N -1.239 119.175 120.300 0.190 0.000 2.588 290 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 290 Y C -0.876 175.181 175.900 0.262 0.000 1.065 290 Y CA -0.744 57.481 58.100 0.209 0.000 1.038 290 Y CB 1.311 39.858 38.460 0.145 0.000 1.297 290 Y HN 0.860 nan 8.280 nan 0.000 0.467 291 Y N 2.039 122.541 120.300 0.337 0.000 2.341 291 Y HA 0.507 5.057 4.550 -0.000 0.000 0.338 291 Y C -0.817 175.258 175.900 0.290 0.000 0.965 291 Y CA -1.599 56.668 58.100 0.279 0.000 1.108 291 Y CB 1.393 40.041 38.460 0.313 0.000 1.180 291 Y HN 0.571 nan 8.280 nan 0.000 0.458 292 K N 5.330 125.418 120.400 -0.519 0.000 2.263 292 K HA 0.428 4.748 4.320 0.000 0.000 0.272 292 K C -0.199 175.951 176.600 -0.750 0.000 1.033 292 K CA -0.423 55.628 56.287 -0.393 0.000 0.884 292 K CB 0.661 33.055 32.500 -0.176 0.000 1.107 292 K HN 0.869 nan 8.250 nan 0.000 0.460 293 S N 2.535 118.004 115.700 -0.384 0.000 2.641 293 S HA 0.053 4.523 4.470 0.000 0.000 0.261 293 S C 1.117 175.675 174.600 -0.070 0.000 1.257 293 S CA -0.297 57.780 58.200 -0.205 0.000 0.983 293 S CB 1.066 64.336 63.200 0.117 0.000 0.990 293 S HN 0.608 nan 8.310 nan 0.000 0.572 294 T N 1.636 116.199 114.554 0.016 0.000 2.833 294 T HA -0.128 4.222 4.350 0.000 0.000 0.269 294 T C 1.516 176.229 174.700 0.022 0.000 1.054 294 T CA 1.814 63.928 62.100 0.023 0.000 1.135 294 T CB -0.947 67.948 68.868 0.044 0.000 0.869 294 T HN 0.887 nan 8.240 nan 0.000 0.466 295 N N 0.101 118.826 118.700 0.042 0.000 2.322 295 N HA 0.249 4.989 4.740 0.000 0.000 0.194 295 N C 1.300 176.825 175.510 0.026 0.000 1.126 295 N CA 0.384 53.456 53.050 0.037 0.000 0.845 295 N CB 0.284 38.803 38.487 0.052 0.000 0.976 295 N HN 0.371 nan 8.380 nan 0.000 0.475 296 G N 0.794 109.603 108.800 0.015 0.000 2.157 296 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 296 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 296 G C 0.171 175.072 174.900 0.002 0.000 0.979 296 G CA 0.493 45.592 45.100 -0.003 0.000 0.650 296 G HN 0.633 nan 8.290 nan 0.000 0.529 297 T N -0.613 113.969 114.554 0.045 0.000 2.897 297 T HA 0.667 5.018 4.350 0.000 0.000 0.294 297 T C 0.381 175.113 174.700 0.053 0.000 1.004 297 T CA -0.677 61.430 62.100 0.012 0.000 1.106 297 T CB 2.101 70.960 68.868 -0.015 0.000 0.949 297 T HN 0.445 nan 8.240 nan 0.000 0.520 298 L N 3.032 124.228 121.223 -0.046 0.000 2.257 298 L HA 0.445 4.785 4.340 0.000 0.000 0.290 298 L C -0.743 176.155 176.870 0.046 0.000 1.044 298 L CA -0.807 54.064 54.840 0.052 0.000 0.810 298 L CB 0.353 42.389 42.059 -0.038 0.000 1.193 298 L HN 0.621 nan 8.230 nan 0.000 0.425 299 F N 4.917 124.965 119.950 0.164 0.000 2.420 299 F HA 0.453 4.979 4.527 -0.000 0.000 0.342 299 F C -1.818 174.110 175.800 0.214 0.000 1.113 299 F CA -2.477 55.615 58.000 0.154 0.000 1.059 299 F CB 1.165 40.220 39.000 0.091 0.000 1.128 299 F HN 0.281 nan 8.300 nan 0.000 0.475 300 P HA 0.335 nan 4.420 nan 0.000 0.278 300 P C -1.151 176.140 177.300 -0.016 0.000 1.238 300 P CA -0.262 62.842 63.100 0.007 0.000 0.794 300 P CB 1.686 33.400 31.700 0.023 0.000 0.955 301 L N 2.392 123.537 121.223 -0.131 0.000 2.376 301 L HA 0.428 4.768 4.340 0.000 0.000 0.275 301 L C 0.532 177.347 176.870 -0.091 0.000 0.987 301 L CA -0.774 54.062 54.840 -0.008 0.000 0.828 301 L CB 2.030 44.184 42.059 0.158 0.000 1.249 301 L HN 0.205 nan 8.230 nan 0.000 0.409 302 K N 2.628 122.987 120.400 -0.068 0.000 2.312 302 K HA 0.414 4.734 4.320 0.000 0.000 0.287 302 K C -0.741 175.739 176.600 -0.200 0.000 1.062 302 K CA -0.378 55.844 56.287 -0.107 0.000 0.934 302 K CB 1.548 34.016 32.500 -0.055 0.000 1.027 302 K HN 0.256 nan 8.250 nan 0.000 0.478 303 V N 3.188 122.884 119.914 -0.363 0.000 2.427 303 V HA 0.241 4.361 4.120 0.000 0.000 0.286 303 V C -0.053 175.724 176.094 -0.527 0.000 1.034 303 V CA -0.604 61.286 62.300 -0.684 0.000 0.893 303 V CB 1.705 32.722 31.823 -1.342 0.000 0.982 303 V HN 0.751 nan 8.190 nan 0.000 0.452 304 T N 4.229 118.483 114.554 -0.501 0.000 2.807 304 T HA 0.611 4.961 4.350 0.000 0.000 0.279 304 T C -0.548 173.835 174.700 -0.529 0.000 0.993 304 T CA -0.417 61.435 62.100 -0.414 0.000 0.970 304 T CB 1.709 70.443 68.868 -0.224 0.000 0.950 304 T HN 0.351 nan 8.240 nan 0.000 0.441 305 V N 3.574 123.147 119.914 -0.569 0.000 2.407 305 V HA 0.438 4.558 4.120 0.000 0.000 0.291 305 V C 0.064 175.786 176.094 -0.620 0.000 1.018 305 V CA -0.805 61.053 62.300 -0.736 0.000 0.842 305 V CB 1.712 33.067 31.823 -0.779 0.000 0.996 305 V HN 0.986 nan 8.190 nan 0.000 0.426 306 T N 6.690 120.876 114.554 -0.613 0.000 2.749 306 T HA 0.597 4.947 4.350 0.000 0.000 0.287 306 T C -0.237 174.097 174.700 -0.610 0.000 0.970 306 T CA -0.251 61.486 62.100 -0.604 0.000 0.980 306 T CB 0.696 69.307 68.868 -0.428 0.000 0.924 306 T HN 0.354 nan 8.240 nan 0.000 0.456 307 L N 4.995 125.819 121.223 -0.664 0.000 2.265 307 L HA 0.363 4.703 4.340 0.000 0.000 0.289 307 L C 0.820 177.372 176.870 -0.530 0.000 1.033 307 L CA -0.690 53.773 54.840 -0.629 0.000 0.814 307 L CB 0.439 41.971 42.059 -0.879 0.000 1.203 307 L HN 0.678 nan 8.230 nan 0.000 0.423 308 N N 2.430 120.848 118.700 -0.470 0.000 1.293 308 N HA -0.354 4.387 4.740 0.000 0.000 0.140 308 N C 1.225 176.353 175.510 -0.636 0.000 0.753 308 N CA 1.636 54.241 53.050 -0.741 0.000 0.979 308 N CB -0.411 37.324 38.487 -1.254 0.000 1.228 308 N HN 0.787 nan 8.380 nan 0.000 0.509 309 R N -0.118 119.895 120.500 -0.812 0.000 1.223 309 R HA -0.239 4.101 4.340 0.000 0.000 0.016 309 R C -0.494 175.826 176.300 0.033 0.000 0.961 309 R CA 1.976 57.875 56.100 -0.335 0.000 1.981 309 R CB -0.898 29.212 30.300 -0.316 0.000 0.135 309 R HN 0.662 nan 8.270 nan 0.000 0.732 310 R N 1.271 121.815 120.500 0.074 0.000 2.265 310 R HA 0.357 4.697 4.340 0.000 0.000 0.319 310 R C -0.237 176.226 176.300 0.271 0.000 1.006 310 R CA -0.224 55.975 56.100 0.165 0.000 0.880 310 R CB 1.208 31.546 30.300 0.063 0.000 1.077 310 R HN 0.243 nan 8.270 nan 0.000 0.454 311 M N 3.793 123.508 119.600 0.192 0.000 2.318 311 M HA 0.215 4.695 4.480 0.000 0.000 0.347 311 M C 0.007 176.306 176.300 -0.002 0.000 1.175 311 M CA -0.105 55.204 55.300 0.015 0.000 1.075 311 M CB 1.026 33.468 32.600 -0.262 0.000 1.614 311 M HN 0.618 nan 8.290 nan 0.000 0.456 312 L N 2.794 124.010 121.223 -0.012 0.000 2.445 312 L HA 0.550 4.890 4.340 0.000 0.000 0.207 312 L C 0.576 177.442 176.870 -0.007 0.000 1.053 312 L CA -0.116 54.722 54.840 -0.004 0.000 0.841 312 L CB 0.071 42.129 42.059 -0.002 0.000 1.074 312 L HN 0.778 nan 8.230 nan 0.000 0.479 313 A N -0.742 122.064 122.820 -0.024 0.000 2.485 313 A HA 0.495 4.815 4.320 0.000 0.000 0.292 313 A C 0.855 178.421 177.584 -0.031 0.000 1.147 313 A CA 0.135 52.174 52.037 0.003 0.000 0.750 313 A CB 1.071 20.108 19.000 0.061 0.000 1.331 313 A HN 0.079 nan 8.150 nan 0.000 0.419 314 S N -0.341 115.354 115.700 -0.009 0.000 2.399 314 S HA -0.063 4.407 4.470 0.000 0.000 0.231 314 S C 1.571 176.148 174.600 -0.038 0.000 1.022 314 S CA 1.520 59.702 58.200 -0.030 0.000 0.983 314 S CB -0.387 62.808 63.200 -0.009 0.000 0.803 314 S HN 1.369 nan 8.310 nan 0.000 0.480 315 G N 0.370 109.165 108.800 -0.008 0.000 2.777 315 G HA2 0.232 4.192 3.960 0.000 0.000 0.211 315 G HA3 0.232 4.192 3.960 0.000 0.000 0.211 315 G C 0.356 175.235 174.900 -0.036 0.000 1.149 315 G CA -0.426 44.670 45.100 -0.007 0.000 0.785 315 G HN 0.473 nan 8.290 nan 0.000 0.536 316 M N 1.688 121.249 119.600 -0.065 0.000 2.217 316 M HA 0.456 4.936 4.480 0.000 0.000 0.352 316 M C 1.122 177.311 176.300 -0.185 0.000 1.376 316 M CA -0.123 55.130 55.300 -0.078 0.000 1.107 316 M CB 1.441 33.996 32.600 -0.075 0.000 1.723 316 M HN 0.061 nan 8.290 nan 0.000 0.461 317 A N 5.213 127.925 122.820 -0.181 0.000 2.070 317 A HA 0.261 4.582 4.320 0.000 0.000 0.202 317 A C -0.447 176.778 177.584 -0.598 0.000 1.277 317 A CA 0.388 52.117 52.037 -0.514 0.000 0.872 317 A CB 0.455 19.088 19.000 -0.612 0.000 0.933 317 A HN 0.804 nan 8.150 nan 0.000 0.475 318 Y N -1.808 118.678 120.300 0.311 0.000 2.581 318 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 318 Y C 0.044 176.206 175.900 0.437 0.000 1.036 318 Y CA -0.739 57.614 58.100 0.422 0.000 1.042 318 Y CB 1.847 40.389 38.460 0.137 0.000 1.289 318 Y HN 0.214 nan 8.280 nan 0.000 0.471 319 A N 2.205 125.294 122.820 0.448 0.000 2.498 319 A HA 0.902 5.222 4.320 0.000 0.000 0.298 319 A C -1.471 176.173 177.584 0.100 0.000 1.075 319 A CA -0.809 51.410 52.037 0.303 0.000 0.714 319 A CB 2.044 21.164 19.000 0.199 0.000 1.299 319 A HN 0.815 nan 8.150 nan 0.000 0.407 320 M N 2.571 122.245 119.600 0.122 0.000 2.215 320 M HA 0.315 4.795 4.480 0.000 0.000 0.251 320 M C -2.047 174.187 176.300 -0.111 0.000 0.987 320 M CA -0.316 54.934 55.300 -0.083 0.000 1.025 320 M CB 1.228 33.893 32.600 0.108 0.000 2.064 320 M HN 0.757 nan 8.290 nan 0.000 0.473 321 N N 3.804 122.302 118.700 -0.337 0.000 2.362 321 N HA 0.648 5.388 4.740 0.000 0.000 0.298 321 N C -1.733 173.480 175.510 -0.495 0.000 1.048 321 N CA -0.083 52.829 53.050 -0.230 0.000 0.858 321 N CB 1.601 40.004 38.487 -0.141 0.000 1.218 321 N HN 0.392 nan 8.380 nan 0.000 0.488 322 F N 0.121 119.956 119.950 -0.192 0.000 2.546 322 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 322 F C 0.385 175.987 175.800 -0.330 0.000 1.076 322 F CA -0.781 56.972 58.000 -0.413 0.000 0.928 322 F CB 1.910 40.570 39.000 -0.567 0.000 1.189 322 F HN 0.336 nan 8.300 nan 0.000 0.465 323 S N 1.479 116.990 115.700 -0.315 0.000 2.668 323 S HA 0.459 4.929 4.470 0.000 0.000 0.277 323 S C -1.786 172.676 174.600 -0.230 0.000 1.170 323 S CA -0.832 57.304 58.200 -0.107 0.000 0.994 323 S CB 0.813 63.984 63.200 -0.047 0.000 1.051 323 S HN 0.624 nan 8.310 nan 0.000 0.484 324 W N 2.322 123.592 121.300 -0.049 0.000 2.335 324 W HA 0.530 5.190 4.660 -0.000 0.000 0.307 324 W C 0.239 176.744 176.519 -0.024 0.000 1.117 324 W CA -0.671 56.638 57.345 -0.061 0.000 1.228 324 W CB 2.002 31.440 29.460 -0.038 0.000 1.240 324 W HN 0.727 nan 8.180 nan 0.000 0.468 325 S N 4.654 120.429 115.700 0.124 0.000 2.474 325 S HA 0.448 4.918 4.470 0.000 0.000 0.321 325 S C -1.077 173.558 174.600 0.058 0.000 1.080 325 S CA -0.633 57.614 58.200 0.078 0.000 1.106 325 S CB 0.453 63.664 63.200 0.019 0.000 0.984 325 S HN 0.379 nan 8.310 nan 0.000 0.464 326 L N 5.260 126.509 121.223 0.043 0.000 2.295 326 L HA 0.731 5.071 4.340 0.000 0.000 0.285 326 L C -0.526 176.322 176.870 -0.036 0.000 1.035 326 L CA 0.124 54.939 54.840 -0.043 0.000 0.806 326 L CB 1.302 43.222 42.059 -0.232 0.000 1.214 326 L HN 0.715 nan 8.230 nan 0.000 0.426 327 N N 3.959 122.651 118.700 -0.014 0.000 2.716 327 N HA 0.576 5.317 4.740 0.000 0.000 0.245 327 N C -1.345 174.181 175.510 0.027 0.000 1.495 327 N CA 0.094 53.144 53.050 -0.001 0.000 0.759 327 N CB 0.998 39.485 38.487 -0.000 0.000 1.261 327 N HN 0.813 nan 8.380 nan 0.000 0.515 328 A N 0.403 123.253 122.820 0.049 0.000 2.281 328 A HA 0.509 4.829 4.320 0.000 0.000 0.329 328 A C 1.171 178.803 177.584 0.081 0.000 1.122 328 A CA -0.380 51.729 52.037 0.119 0.000 0.850 328 A CB 0.738 19.942 19.000 0.341 0.000 1.207 328 A HN 0.420 nan 8.150 nan 0.000 0.495 329 E N 0.387 120.636 120.200 0.081 0.000 2.070 329 E HA -0.156 4.194 4.350 0.000 0.000 0.197 329 E C 0.308 176.945 176.600 0.061 0.000 1.004 329 E CA 1.856 58.287 56.400 0.053 0.000 0.805 329 E CB 0.061 29.784 29.700 0.037 0.000 0.744 329 E HN 0.821 nan 8.360 nan 0.000 0.451 330 E N -1.568 118.696 120.200 0.106 0.000 2.449 330 E HA 0.613 4.963 4.350 0.000 0.000 0.278 330 E C -1.175 175.467 176.600 0.071 0.000 0.992 330 E CA -0.857 55.589 56.400 0.077 0.000 0.807 330 E CB 1.171 30.915 29.700 0.073 0.000 1.350 330 E HN -0.046 nan 8.360 nan 0.000 0.462 331 A N 1.710 124.530 122.820 -0.000 0.000 2.545 331 A HA 0.196 4.516 4.320 0.000 0.000 0.253 331 A C -1.683 175.824 177.584 -0.129 0.000 1.074 331 A CA -0.780 51.205 52.037 -0.086 0.000 0.760 331 A CB -0.415 18.552 19.000 -0.055 0.000 1.005 331 A HN 0.494 nan 8.150 nan 0.000 0.506 332 P HA -0.100 nan 4.420 nan 0.000 0.216 332 P C 0.291 177.517 177.300 -0.123 0.000 1.150 332 P CA 1.350 64.079 63.100 -0.617 0.000 0.837 332 P CB 0.292 31.315 31.700 -1.128 0.000 0.786 333 E N -2.592 117.570 120.200 -0.063 0.000 2.355 333 E HA 0.365 4.715 4.350 0.000 0.000 0.261 333 E C 0.190 176.795 176.600 0.007 0.000 0.943 333 E CA -0.284 56.128 56.400 0.021 0.000 0.806 333 E CB 1.046 30.785 29.700 0.066 0.000 1.286 333 E HN -0.279 nan 8.360 nan 0.000 0.424 334 T N -0.352 114.212 114.554 0.018 0.000 3.009 334 T HA 0.169 4.519 4.350 0.000 0.000 0.267 334 T C -0.027 174.677 174.700 0.007 0.000 0.942 334 T CA 0.208 62.314 62.100 0.010 0.000 0.883 334 T CB 0.624 69.501 68.868 0.015 0.000 1.192 334 T HN 0.328 nan 8.240 nan 0.000 0.524 335 T N 1.372 115.933 114.554 0.012 0.000 2.905 335 T HA 0.445 4.795 4.350 0.000 0.000 0.283 335 T C -0.716 173.982 174.700 -0.003 0.000 1.031 335 T CA -0.769 61.334 62.100 0.006 0.000 1.002 335 T CB 2.264 71.139 68.868 0.013 0.000 1.200 335 T HN 0.120 nan 8.240 nan 0.000 0.560 336 E N 1.333 121.526 120.200 -0.011 0.000 2.105 336 E HA 0.449 4.799 4.350 0.000 0.000 0.285 336 E C -1.400 175.191 176.600 -0.015 0.000 1.055 336 E CA -0.398 55.986 56.400 -0.028 0.000 0.843 336 E CB 0.205 29.888 29.700 -0.029 0.000 1.067 336 E HN 0.271 nan 8.360 nan 0.000 0.398 337 V N 3.922 123.826 119.914 -0.015 0.000 2.656 337 V HA 0.180 4.300 4.120 0.000 0.000 0.307 337 V C 0.045 176.131 176.094 -0.013 0.000 1.051 337 V CA -1.046 61.264 62.300 0.017 0.000 0.893 337 V CB 2.081 33.959 31.823 0.091 0.000 0.999 337 V HN 0.721 nan 8.190 nan 0.000 0.426 338 T N 5.524 120.074 114.554 -0.007 0.000 2.778 338 T HA 0.099 4.449 4.350 0.000 0.000 0.282 338 T C -0.059 174.622 174.700 -0.032 0.000 0.983 338 T CA 0.281 62.358 62.100 -0.038 0.000 1.193 338 T CB -0.129 68.727 68.868 -0.020 0.000 0.938 338 T HN 0.478 nan 8.240 nan 0.000 0.523 339 L N 5.698 126.818 121.223 -0.173 0.000 2.455 339 L HA 0.429 4.769 4.340 0.000 0.000 0.272 339 L C -0.489 176.297 176.870 -0.140 0.000 1.174 339 L CA 0.516 55.171 54.840 -0.308 0.000 0.869 339 L CB -0.040 41.678 42.059 -0.569 0.000 1.130 339 L HN 0.613 nan 8.230 nan 0.000 0.474 340 I N 4.350 124.942 120.570 0.036 0.000 2.563 340 I HA 0.210 4.380 4.170 0.000 0.000 0.285 340 I C -0.518 175.679 176.117 0.132 0.000 1.123 340 I CA -0.547 60.789 61.300 0.060 0.000 1.059 340 I CB 2.007 40.070 38.000 0.104 0.000 1.229 340 I HN 0.680 nan 8.210 nan 0.000 0.442 341 T N 1.804 116.336 114.554 -0.037 0.000 2.799 341 T HA 0.473 4.823 4.350 0.000 0.000 0.286 341 T C 0.300 175.045 174.700 0.075 0.000 0.973 341 T CA -0.696 61.410 62.100 0.010 0.000 1.035 341 T CB 1.369 70.078 68.868 -0.266 0.000 0.932 341 T HN 0.554 nan 8.240 nan 0.000 0.469 342 S N 3.232 119.025 115.700 0.156 0.000 2.576 342 S HA 0.343 4.813 4.470 0.000 0.000 0.276 342 S C -2.597 172.031 174.600 0.048 0.000 1.339 342 S CA -1.208 57.069 58.200 0.129 0.000 1.039 342 S CB -0.394 62.930 63.200 0.207 0.000 0.902 342 S HN 0.606 nan 8.310 nan 0.000 0.516 343 P HA 0.030 nan 4.420 nan 0.000 0.259 343 P C -0.952 175.997 177.300 -0.585 0.000 1.155 343 P CA 0.447 63.310 63.100 -0.395 0.000 0.759 343 P CB -0.080 31.448 31.700 -0.287 0.000 0.753 344 F N 5.444 125.035 119.950 -0.598 0.000 2.469 344 F HA 0.607 5.134 4.527 0.000 0.000 0.332 344 F C -1.045 174.540 175.800 -0.359 0.000 1.103 344 F CA -1.062 56.655 58.000 -0.472 0.000 0.979 344 F CB 0.726 39.651 39.000 -0.126 0.000 1.137 344 F HN 0.137 nan 8.300 nan 0.000 0.463 345 F N 6.556 126.132 119.950 -0.623 0.000 2.492 345 F HA 0.718 5.245 4.527 0.000 0.000 0.327 345 F C -0.654 174.884 175.800 -0.436 0.000 1.079 345 F CA -0.998 56.807 58.000 -0.325 0.000 0.967 345 F CB 1.615 40.521 39.000 -0.157 0.000 1.169 345 F HN 0.489 nan 8.300 nan 0.000 0.472 346 F N -1.403 118.478 119.950 -0.115 0.000 2.817 346 F HA 0.829 5.356 4.527 0.000 0.000 0.317 346 F C -1.233 174.595 175.800 0.048 0.000 1.168 346 F CA -0.981 56.990 58.000 -0.048 0.000 0.911 346 F CB 1.595 40.646 39.000 0.084 0.000 1.337 346 F HN 0.325 nan 8.300 nan 0.000 0.464 347 S N -0.049 115.708 115.700 0.094 0.000 2.579 347 S HA 0.785 5.255 4.470 0.000 0.000 0.272 347 S C -2.034 172.656 174.600 0.149 0.000 1.141 347 S CA -0.783 57.373 58.200 -0.074 0.000 0.843 347 S CB 2.206 65.362 63.200 -0.073 0.000 1.122 347 S HN 1.035 nan 8.310 nan 0.000 0.468 348 Y N -0.839 119.506 120.300 0.074 0.000 2.592 348 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 348 Y C -1.198 174.817 175.900 0.190 0.000 1.136 348 Y CA -1.562 56.625 58.100 0.145 0.000 1.042 348 Y CB 0.177 38.635 38.460 -0.004 0.000 1.325 348 Y HN 0.401 nan 8.280 nan 0.000 0.457 349 I N 4.041 124.954 120.570 0.572 0.000 2.662 349 I HA 0.129 4.299 4.170 0.000 0.000 0.285 349 I C 0.699 177.042 176.117 0.377 0.000 1.161 349 I CA 0.100 61.573 61.300 0.289 0.000 1.415 349 I CB 0.008 38.053 38.000 0.075 0.000 1.385 349 I HN 0.847 nan 8.210 nan 0.000 0.552 350 R N 4.399 124.993 120.500 0.158 0.000 2.500 350 R HA 0.424 4.764 4.340 0.000 0.000 0.275 350 R C -0.146 176.192 176.300 0.063 0.000 1.051 350 R CA -0.733 55.453 56.100 0.143 0.000 1.088 350 R CB 1.141 31.422 30.300 -0.032 0.000 1.063 350 R HN 0.504 nan 8.270 nan 0.000 0.511 351 E N 1.404 121.623 120.200 0.031 0.000 2.390 351 E HA 0.010 4.360 4.350 0.000 0.000 0.261 351 E C -0.719 175.869 176.600 -0.019 0.000 1.076 351 E CA -0.128 56.269 56.400 -0.005 0.000 0.905 351 E CB 0.697 30.337 29.700 -0.101 0.000 0.984 351 E HN 0.489 nan 8.360 nan 0.000 0.427 352 D N 2.741 123.144 120.400 0.005 0.000 2.368 352 D HA 0.035 4.675 4.640 0.000 0.000 0.240 352 D C -0.377 175.925 176.300 0.003 0.000 1.169 352 D CA 0.077 54.075 54.000 -0.004 0.000 0.906 352 D CB 0.569 41.375 40.800 0.011 0.000 1.187 352 D HN 0.492 nan 8.370 nan 0.000 0.435 353 D N 0.000 120.395 120.400 -0.008 0.000 6.856 353 D HA 0.000 4.640 4.640 0.000 0.000 0.175 353 D CA 0.000 54.007 54.000 0.011 0.000 0.868 353 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683