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 3ddc_1_B DATA FIRST_RESID 200 DATA SEQUENCE PPTIQEIKQK IDSYNSREKH CLGMKLSEDG TYTGFIKVHL KLRRPVTVPX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSFYLPL DAIKQMHISS TTTVSEVIQG DATA SEQUENCE LLDKFMVVDN PQKFALFKRI HKDGQVLFQK LSIADYPLYL RLLAGPDTDV DATA SEQUENCE LSFVLKEN 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 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P C 0.000 177.339 177.300 0.065 0.000 1.155 200 P CA 0.000 63.137 63.100 0.061 0.000 0.800 200 P CB 0.000 31.718 31.700 0.029 0.000 0.726 201 P HA 0.559 nan 4.420 nan 0.000 0.307 201 P C -0.330 177.000 177.300 0.050 0.000 1.307 201 P CA -0.291 62.857 63.100 0.080 0.000 0.814 201 P CB 0.790 32.551 31.700 0.100 0.000 1.311 202 T N 0.073 114.648 114.554 0.036 0.000 2.903 202 T HA 0.115 4.462 4.350 -0.005 0.000 0.314 202 T C 1.665 176.380 174.700 0.024 0.000 1.078 202 T CA -0.022 62.092 62.100 0.024 0.000 1.114 202 T CB 0.032 68.910 68.868 0.017 0.000 0.987 202 T HN 0.226 nan 8.240 nan 0.000 0.548 203 I N 1.355 121.937 120.570 0.020 0.000 2.315 203 I HA -0.175 3.992 4.170 -0.005 0.000 0.248 203 I C 2.788 178.910 176.117 0.009 0.000 1.117 203 I CA 1.242 62.554 61.300 0.020 0.000 1.404 203 I CB -0.299 37.713 38.000 0.019 0.000 1.071 203 I HN 0.713 nan 8.210 nan 0.000 0.419 204 Q N 1.066 120.870 119.800 0.006 0.000 2.230 204 Q HA -0.252 4.085 4.340 -0.005 0.000 0.202 204 Q C 2.073 178.072 176.000 -0.003 0.000 0.963 204 Q CA 1.451 57.255 55.803 0.002 0.000 0.866 204 Q CB 0.094 28.834 28.738 0.004 0.000 0.931 204 Q HN 0.520 nan 8.270 nan 0.000 0.452 205 E N 0.134 120.334 120.200 0.001 0.000 2.051 205 E HA -0.193 4.154 4.350 -0.005 0.000 0.192 205 E C 1.916 178.503 176.600 -0.021 0.000 0.991 205 E CA 1.236 57.634 56.400 -0.002 0.000 0.799 205 E CB -0.013 29.694 29.700 0.011 0.000 0.748 205 E HN 0.359 nan 8.360 nan 0.000 0.449 206 I N 1.532 122.084 120.570 -0.030 0.000 2.179 206 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 206 I C 2.569 178.623 176.117 -0.106 0.000 1.088 206 I CA 1.223 62.466 61.300 -0.095 0.000 1.357 206 I CB -1.132 36.821 38.000 -0.078 0.000 1.051 206 I HN 0.229 nan 8.210 nan 0.000 0.409 207 K N 1.209 121.578 120.400 -0.052 0.000 2.020 207 K HA -0.284 4.033 4.320 -0.005 0.000 0.212 207 K C 2.108 178.691 176.600 -0.028 0.000 1.050 207 K CA 2.110 58.376 56.287 -0.035 0.000 0.929 207 K CB -0.330 32.163 32.500 -0.012 0.000 0.714 207 K HN 0.239 nan 8.250 nan 0.000 0.443 208 Q N 1.157 120.945 119.800 -0.019 0.000 2.124 208 Q HA -0.091 4.246 4.340 -0.005 0.000 0.202 208 Q C 1.879 177.875 176.000 -0.008 0.000 0.977 208 Q CA 1.835 57.633 55.803 -0.008 0.000 0.850 208 Q CB -0.009 28.727 28.738 -0.003 0.000 0.901 208 Q HN 0.278 nan 8.270 nan 0.000 0.429 209 K N -0.272 120.111 120.400 -0.028 0.000 2.057 209 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 209 K C 2.065 178.664 176.600 -0.003 0.000 1.049 209 K CA 1.505 57.777 56.287 -0.025 0.000 0.931 209 K CB -0.191 32.267 32.500 -0.071 0.000 0.714 209 K HN 0.300 nan 8.250 nan 0.000 0.440 210 I N 1.183 121.719 120.570 -0.058 0.000 2.252 210 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 210 I C 1.741 177.894 176.117 0.059 0.000 1.102 210 I CA 1.141 62.418 61.300 -0.038 0.000 1.385 210 I CB -0.213 37.728 38.000 -0.099 0.000 1.064 210 I HN 0.139 nan 8.210 nan 0.000 0.414 211 D N 0.507 120.930 120.400 0.037 0.000 2.097 211 D HA -0.136 4.501 4.640 -0.005 0.000 0.195 211 D C 2.405 178.746 176.300 0.069 0.000 0.989 211 D CA 1.342 55.372 54.000 0.051 0.000 0.827 211 D CB -0.160 40.658 40.800 0.029 0.000 0.966 211 D HN 0.157 nan 8.370 nan 0.000 0.456 212 S N -0.188 115.547 115.700 0.060 0.000 2.359 212 S HA -0.196 4.271 4.470 -0.005 0.000 0.224 212 S C 1.870 176.512 174.600 0.070 0.000 1.035 212 S CA 0.737 58.967 58.200 0.050 0.000 1.018 212 S CB -0.520 62.699 63.200 0.032 0.000 0.876 212 S HN 0.348 nan 8.310 nan 0.000 0.448 213 Y N 2.979 123.273 120.300 -0.010 0.000 2.114 213 Y HA -0.244 4.303 4.550 -0.004 0.000 0.282 213 Y C 2.113 178.028 175.900 0.024 0.000 1.165 213 Y CA 1.817 59.918 58.100 0.002 0.000 1.148 213 Y CB -0.318 38.140 38.460 -0.003 0.000 0.972 213 Y HN 0.213 nan 8.280 nan 0.000 0.504 214 N N -0.396 118.469 118.700 0.274 0.000 2.309 214 N HA -0.142 4.595 4.740 -0.005 0.000 0.182 214 N C 1.990 177.574 175.510 0.124 0.000 1.018 214 N CA 1.318 54.500 53.050 0.220 0.000 0.876 214 N CB -0.592 38.007 38.487 0.186 0.000 0.972 214 N HN 0.512 nan 8.380 nan 0.000 0.434 215 S N 0.041 115.785 115.700 0.073 0.000 2.447 215 S HA 0.017 4.484 4.470 -0.005 0.000 0.233 215 S C 1.597 176.192 174.600 -0.008 0.000 1.006 215 S CA 0.557 58.779 58.200 0.037 0.000 0.957 215 S CB 0.031 63.245 63.200 0.023 0.000 0.773 215 S HN 0.139 nan 8.310 nan 0.000 0.507 216 R N 0.496 120.966 120.500 -0.049 0.000 2.507 216 R HA 0.425 4.762 4.340 -0.005 0.000 0.298 216 R C -0.298 175.933 176.300 -0.116 0.000 0.999 216 R CA 0.040 56.079 56.100 -0.103 0.000 1.082 216 R CB 0.396 30.596 30.300 -0.167 0.000 1.246 216 R HN 0.299 nan 8.270 nan 0.000 0.553 217 E N 0.058 120.227 120.200 -0.051 0.000 2.408 217 E HA 0.214 4.561 4.350 -0.005 0.000 0.275 217 E C -1.298 175.318 176.600 0.025 0.000 0.935 217 E CA -0.995 55.398 56.400 -0.012 0.000 0.775 217 E CB 1.935 31.674 29.700 0.066 0.000 1.277 217 E HN -0.261 nan 8.360 nan 0.000 0.455 218 K N 0.534 120.938 120.400 0.007 0.000 2.295 218 K HA 0.105 4.422 4.320 -0.005 0.000 0.270 218 K C 1.180 177.834 176.600 0.090 0.000 1.011 218 K CA 0.499 56.789 56.287 0.004 0.000 0.953 218 K CB 0.191 32.669 32.500 -0.037 0.000 0.956 218 K HN 0.522 nan 8.250 nan 0.000 0.477 219 H N 0.991 120.054 119.070 -0.012 0.000 2.289 219 H HA -0.222 4.331 4.556 -0.005 0.000 0.296 219 H C 1.735 177.062 175.328 -0.001 0.000 1.091 219 H CA 1.813 57.864 56.048 0.006 0.000 1.274 219 H CB 0.125 29.890 29.762 0.006 0.000 1.364 219 H HN 0.826 nan 8.280 nan 0.000 0.490 220 C N 0.127 119.475 119.300 0.080 0.000 2.472 220 C HA 0.087 4.544 4.460 -0.005 0.000 0.278 220 C C 1.982 176.832 174.990 -0.233 0.000 1.447 220 C CA -0.050 58.947 59.018 -0.034 0.000 1.773 220 C CB -1.170 26.535 27.740 -0.059 0.000 1.793 220 C HN 0.396 nan 8.230 nan 0.000 0.544 221 L N 1.015 122.104 121.223 -0.225 0.000 2.728 221 L HA 0.324 4.661 4.340 -0.005 0.000 0.238 221 L C 1.676 178.582 176.870 0.060 0.000 1.143 221 L CA 0.150 54.726 54.840 -0.441 0.000 0.937 221 L CB -0.429 41.430 42.059 -0.333 0.000 1.225 221 L HN 0.478 nan 8.230 nan 0.000 0.507 222 G N 0.116 109.025 108.800 0.182 0.000 2.651 222 G HA2 0.339 4.296 3.960 -0.005 0.000 0.260 222 G HA3 0.339 4.296 3.960 -0.005 0.000 0.260 222 G C 0.064 175.144 174.900 0.299 0.000 1.216 222 G CA -0.497 44.766 45.100 0.272 0.000 0.913 222 G HN -0.131 nan 8.290 nan 0.000 0.535 223 M N -0.255 119.447 119.600 0.170 0.000 2.291 223 M HA 0.374 4.851 4.480 -0.005 0.000 0.324 223 M C -0.146 176.214 176.300 0.099 0.000 1.148 223 M CA 0.048 55.400 55.300 0.085 0.000 1.104 223 M CB 1.600 34.136 32.600 -0.106 0.000 1.483 223 M HN 0.334 nan 8.290 nan 0.000 0.467 224 K N 1.571 122.036 120.400 0.109 0.000 2.471 224 K HA 0.447 4.764 4.320 -0.005 0.000 0.252 224 K C -1.394 175.267 176.600 0.102 0.000 0.938 224 K CA -0.829 55.512 56.287 0.090 0.000 0.796 224 K CB 2.573 35.130 32.500 0.095 0.000 1.161 224 K HN 0.414 nan 8.250 nan 0.000 0.425 225 L N 1.918 123.183 121.223 0.070 0.000 2.380 225 L HA 0.267 4.604 4.340 -0.005 0.000 0.273 225 L C 0.033 176.941 176.870 0.064 0.000 1.138 225 L CA 0.940 55.829 54.840 0.082 0.000 0.832 225 L CB 1.302 43.385 42.059 0.039 0.000 1.124 225 L HN 0.663 nan 8.230 nan 0.000 0.454 226 S N 2.314 118.056 115.700 0.069 0.000 2.894 226 S HA 0.475 4.942 4.470 -0.005 0.000 0.298 226 S C -0.643 173.968 174.600 0.018 0.000 1.054 226 S CA -0.676 57.539 58.200 0.025 0.000 0.903 226 S CB 0.598 63.794 63.200 -0.005 0.000 1.356 226 S HN 0.731 nan 8.310 nan 0.000 0.626 227 E N 1.744 121.942 120.200 -0.004 0.000 2.384 227 E HA 0.071 4.418 4.350 -0.005 0.000 0.266 227 E C -0.800 175.796 176.600 -0.007 0.000 1.012 227 E CA 0.309 56.704 56.400 -0.008 0.000 0.901 227 E CB 0.098 29.786 29.700 -0.020 0.000 0.967 227 E HN 0.444 nan 8.360 nan 0.000 0.435 228 D N 2.945 123.345 120.400 -0.001 0.000 2.740 228 D HA -0.226 4.411 4.640 -0.005 0.000 0.231 228 D C 0.771 177.078 176.300 0.012 0.000 1.194 228 D CA 1.233 55.233 54.000 -0.000 0.000 0.673 228 D CB -1.070 39.722 40.800 -0.013 0.000 0.995 228 D HN 0.990 nan 8.370 nan 0.000 0.411 229 G N -0.294 108.532 108.800 0.043 0.000 2.162 229 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.260 229 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.260 229 G C 0.603 175.605 174.900 0.170 0.000 0.976 229 G CA 1.154 46.310 45.100 0.094 0.000 0.655 229 G HN 0.929 nan 8.290 nan 0.000 0.533 230 T N -1.172 113.424 114.554 0.071 0.000 2.849 230 T HA 0.705 5.052 4.350 -0.005 0.000 0.284 230 T C -0.064 174.705 174.700 0.116 0.000 1.004 230 T CA 0.369 62.450 62.100 -0.032 0.000 1.021 230 T CB 1.640 70.425 68.868 -0.138 0.000 1.013 230 T HN 1.533 nan 8.240 nan 0.000 0.527 231 Y N -1.940 118.319 120.300 -0.067 0.000 2.689 231 Y HA 0.688 5.236 4.550 -0.003 0.000 0.333 231 Y C -0.386 175.464 175.900 -0.083 0.000 1.208 231 Y CA -1.231 56.833 58.100 -0.061 0.000 1.055 231 Y CB 0.872 39.303 38.460 -0.049 0.000 1.304 231 Y HN 0.980 nan 8.280 nan 0.000 0.455 232 T N -1.224 113.363 114.554 0.054 0.000 2.916 232 T HA 0.976 5.323 4.350 -0.005 0.000 0.292 232 T C -0.173 174.553 174.700 0.043 0.000 1.064 232 T CA -0.316 61.744 62.100 -0.067 0.000 1.011 232 T CB 1.753 70.518 68.868 -0.171 0.000 1.152 232 T HN 1.906 nan 8.240 nan 0.000 0.510 233 G N -0.014 108.764 108.800 -0.037 0.000 2.321 233 G HA2 0.495 4.452 3.960 -0.005 0.000 0.296 233 G HA3 0.495 4.452 3.960 -0.005 0.000 0.296 233 G C -2.180 172.617 174.900 -0.171 0.000 1.287 233 G CA -1.036 44.057 45.100 -0.012 0.000 0.846 233 G HN 0.674 nan 8.290 nan 0.000 0.508 234 F N 0.320 120.362 119.950 0.154 0.000 2.522 234 F HA 0.792 5.316 4.527 -0.004 0.000 0.324 234 F C 0.730 176.625 175.800 0.157 0.000 1.077 234 F CA -0.815 57.275 58.000 0.149 0.000 0.944 234 F CB 2.212 41.271 39.000 0.098 0.000 1.175 234 F HN 0.602 nan 8.300 nan 0.000 0.468 235 I N -1.049 119.702 120.570 0.302 0.000 3.042 235 I HA 0.682 4.849 4.170 -0.005 0.000 0.310 235 I C -1.579 174.699 176.117 0.269 0.000 1.117 235 I CA -1.129 60.342 61.300 0.284 0.000 1.003 235 I CB 2.634 40.706 38.000 0.120 0.000 1.228 235 I HN 0.447 nan 8.210 nan 0.000 0.443 236 K N 2.474 123.060 120.400 0.311 0.000 2.270 236 K HA 0.711 5.028 4.320 -0.005 0.000 0.255 236 K C -1.502 175.284 176.600 0.310 0.000 0.936 236 K CA -0.847 55.598 56.287 0.263 0.000 0.809 236 K CB 2.779 35.413 32.500 0.223 0.000 1.131 236 K HN 0.444 nan 8.250 nan 0.000 0.427 237 V N 2.674 122.733 119.914 0.242 0.000 2.409 237 V HA 0.119 4.236 4.120 -0.005 0.000 0.291 237 V C -0.679 175.569 176.094 0.257 0.000 1.020 237 V CA -0.879 61.576 62.300 0.259 0.000 0.848 237 V CB 1.124 33.040 31.823 0.155 0.000 0.990 237 V HN 0.693 nan 8.190 nan 0.000 0.430 238 H N 5.332 124.498 119.070 0.161 0.000 2.800 238 H HA 0.510 5.063 4.556 -0.005 0.000 0.291 238 H C -0.839 174.520 175.328 0.052 0.000 1.076 238 H CA -0.651 55.456 56.048 0.098 0.000 1.452 238 H CB 0.706 30.540 29.762 0.121 0.000 1.461 238 H HN 0.439 nan 8.280 nan 0.000 0.488 239 L N 5.327 126.477 121.223 -0.121 0.000 2.265 239 L HA 0.278 4.615 4.340 -0.005 0.000 0.288 239 L C 0.150 176.784 176.870 -0.393 0.000 1.058 239 L CA -0.195 54.488 54.840 -0.260 0.000 0.809 239 L CB 0.871 42.698 42.059 -0.386 0.000 1.179 239 L HN 0.524 nan 8.230 nan 0.000 0.429 240 K N 4.358 124.552 120.400 -0.345 0.000 2.579 240 K HA 0.658 4.975 4.320 -0.005 0.000 0.225 240 K C -1.551 174.960 176.600 -0.149 0.000 0.992 240 K CA -0.023 56.085 56.287 -0.299 0.000 1.018 240 K CB 0.346 32.626 32.500 -0.368 0.000 1.249 240 K HN 0.476 nan 8.250 nan 0.000 0.489 241 L N 2.592 123.757 121.223 -0.097 0.000 2.354 241 L HA 0.633 4.970 4.340 -0.005 0.000 0.264 241 L C -0.173 176.670 176.870 -0.045 0.000 1.008 241 L CA -1.231 53.585 54.840 -0.039 0.000 0.819 241 L CB 2.335 44.408 42.059 0.024 0.000 1.339 241 L HN 0.327 nan 8.230 nan 0.000 0.420 242 R N 1.863 122.303 120.500 -0.099 0.000 2.387 242 R HA 0.525 4.862 4.340 -0.005 0.000 0.314 242 R C -1.049 175.236 176.300 -0.024 0.000 0.958 242 R CA -1.008 54.992 56.100 -0.167 0.000 0.846 242 R CB 1.741 31.633 30.300 -0.681 0.000 1.147 242 R HN 0.360 nan 8.270 nan 0.000 0.447 243 R N 3.129 123.698 120.500 0.116 0.000 2.310 243 R HA 0.329 4.666 4.340 -0.005 0.000 0.324 243 R C -2.604 173.803 176.300 0.177 0.000 0.955 243 R CA -2.872 53.305 56.100 0.128 0.000 0.830 243 R CB 1.215 31.587 30.300 0.121 0.000 1.154 243 R HN 0.358 nan 8.270 nan 0.000 0.458 244 P HA 0.001 nan 4.420 nan 0.000 0.267 244 P C -0.242 177.142 177.300 0.141 0.000 1.209 244 P CA -0.099 63.097 63.100 0.161 0.000 0.763 244 P CB 0.693 32.460 31.700 0.112 0.000 0.816 245 V N 0.513 120.522 119.914 0.159 0.000 3.001 245 V HA 0.779 4.896 4.120 -0.005 0.000 0.314 245 V C -0.373 175.760 176.094 0.064 0.000 1.099 245 V CA -0.709 61.646 62.300 0.092 0.000 0.989 245 V CB 2.093 33.951 31.823 0.058 0.000 1.040 245 V HN 0.425 nan 8.190 nan 0.000 0.434 246 T N 1.997 116.553 114.554 0.003 0.000 2.824 246 T HA 0.655 5.002 4.350 -0.005 0.000 0.280 246 T C 0.109 174.728 174.700 -0.134 0.000 0.995 246 T CA 0.083 62.162 62.100 -0.034 0.000 1.009 246 T CB 1.163 70.032 68.868 0.001 0.000 0.955 246 T HN 1.529 nan 8.240 nan 0.000 0.452 247 V N 3.842 123.618 119.914 -0.229 0.000 3.815 247 V HA 0.719 4.836 4.120 -0.005 0.000 0.269 247 V C -1.660 174.355 176.094 -0.131 0.000 0.928 247 V CA -1.066 61.072 62.300 -0.269 0.000 0.912 247 V CB -1.255 30.306 31.823 -0.437 0.000 1.227 247 V HN 0.853 nan 8.190 nan 0.000 0.404 275 F N 2.495 122.475 119.950 0.050 0.000 2.563 275 F HA 0.836 5.360 4.527 -0.005 0.000 0.316 275 F C -0.691 175.172 175.800 0.105 0.000 1.076 275 F CA -0.741 57.271 58.000 0.019 0.000 0.921 275 F CB 2.054 41.049 39.000 -0.008 0.000 1.209 275 F HN 0.736 nan 8.300 nan 0.000 0.462 276 Y N 1.072 121.491 120.300 0.198 0.000 2.545 276 Y HA 0.841 5.388 4.550 -0.005 0.000 0.348 276 Y C -2.074 173.894 175.900 0.114 0.000 1.002 276 Y CA -1.842 56.334 58.100 0.127 0.000 1.039 276 Y CB 1.334 39.836 38.460 0.070 0.000 1.271 276 Y HN 0.542 nan 8.280 nan 0.000 0.467 277 L N 4.685 126.090 121.223 0.304 0.000 2.341 277 L HA 0.749 5.086 4.340 -0.005 0.000 0.278 277 L C -2.844 174.201 176.870 0.291 0.000 1.005 277 L CA -2.513 52.447 54.840 0.201 0.000 0.818 277 L CB 1.834 43.966 42.059 0.122 0.000 1.259 277 L HN 0.525 nan 8.230 nan 0.000 0.418 278 P HA 0.194 nan 4.420 nan 0.000 0.271 278 P C -1.431 175.935 177.300 0.110 0.000 1.216 278 P CA -0.230 62.988 63.100 0.197 0.000 0.776 278 P CB 0.731 32.528 31.700 0.162 0.000 0.881 279 L N 3.382 124.641 121.223 0.060 0.000 2.316 279 L HA 0.528 4.865 4.340 -0.005 0.000 0.280 279 L C -0.959 175.895 176.870 -0.026 0.000 1.006 279 L CA -0.090 54.759 54.840 0.016 0.000 0.836 279 L CB 0.781 42.827 42.059 -0.020 0.000 1.221 279 L HN 0.156 nan 8.230 nan 0.000 0.418 280 D N 4.934 125.343 120.400 0.015 0.000 2.440 280 D HA 0.716 5.353 4.640 -0.005 0.000 0.252 280 D C -1.410 174.947 176.300 0.096 0.000 1.180 280 D CA 0.023 54.055 54.000 0.053 0.000 0.894 280 D CB 1.640 42.505 40.800 0.107 0.000 1.111 280 D HN 0.750 nan 8.370 nan 0.000 0.544 281 A N 3.697 126.565 122.820 0.080 0.000 2.539 281 A HA 0.727 5.044 4.320 -0.005 0.000 0.296 281 A C -1.108 176.592 177.584 0.194 0.000 1.073 281 A CA -0.683 51.406 52.037 0.087 0.000 0.700 281 A CB 1.185 20.142 19.000 -0.072 0.000 1.296 281 A HN 0.483 nan 8.150 nan 0.000 0.405 282 I N 1.522 122.197 120.570 0.176 0.000 2.411 282 I HA 0.337 4.504 4.170 -0.005 0.000 0.284 282 I C -0.350 175.878 176.117 0.185 0.000 1.012 282 I CA -0.690 60.718 61.300 0.181 0.000 1.119 282 I CB 1.837 39.900 38.000 0.105 0.000 1.261 282 I HN 0.581 nan 8.210 nan 0.000 0.448 283 K N 6.036 126.561 120.400 0.209 0.000 2.211 283 K HA 0.304 4.621 4.320 -0.005 0.000 0.275 283 K C -0.598 176.126 176.600 0.206 0.000 1.024 283 K CA -0.310 56.129 56.287 0.254 0.000 0.887 283 K CB 1.136 33.853 32.500 0.361 0.000 1.084 283 K HN 0.494 nan 8.250 nan 0.000 0.463 284 Q N 4.755 124.669 119.800 0.190 0.000 2.278 284 Q HA 0.417 4.754 4.340 -0.005 0.000 0.257 284 Q C -1.034 175.100 176.000 0.224 0.000 0.928 284 Q CA -0.357 55.567 55.803 0.202 0.000 0.932 284 Q CB 0.817 29.657 28.738 0.170 0.000 1.221 284 Q HN 0.648 nan 8.270 nan 0.000 0.434 285 M N 2.340 122.085 119.600 0.241 0.000 2.464 285 M HA 0.329 4.806 4.480 -0.005 0.000 0.308 285 M C -1.039 175.382 176.300 0.202 0.000 1.127 285 M CA -0.731 54.684 55.300 0.191 0.000 0.913 285 M CB 2.262 34.922 32.600 0.099 0.000 1.689 285 M HN 0.609 nan 8.290 nan 0.000 0.445 286 H N 4.762 123.801 119.070 -0.052 0.000 2.594 286 H HA 0.615 5.168 4.556 -0.004 0.000 0.304 286 H C -1.114 174.056 175.328 -0.265 0.000 1.068 286 H CA -0.750 55.054 56.048 -0.406 0.000 1.308 286 H CB 0.860 30.372 29.762 -0.417 0.000 1.409 286 H HN 0.664 nan 8.280 nan 0.000 0.460 287 I N 1.299 121.722 120.570 -0.246 0.000 3.343 287 I HA 0.490 4.657 4.170 -0.005 0.000 0.315 287 I C -0.584 175.371 176.117 -0.270 0.000 1.153 287 I CA -1.005 60.159 61.300 -0.227 0.000 0.952 287 I CB 1.514 39.440 38.000 -0.124 0.000 1.287 287 I HN 0.561 nan 8.210 nan 0.000 0.472 288 S N -0.039 115.525 115.700 -0.228 0.000 2.726 288 S HA 0.403 4.870 4.470 -0.005 0.000 0.308 288 S C 0.905 175.330 174.600 -0.292 0.000 1.115 288 S CA 0.134 58.175 58.200 -0.266 0.000 0.965 288 S CB 1.391 64.437 63.200 -0.256 0.000 1.145 288 S HN 0.905 nan 8.310 nan 0.000 0.532 289 S N 0.024 115.406 115.700 -0.529 0.000 2.440 289 S HA -0.130 4.337 4.470 -0.005 0.000 0.238 289 S C 1.543 175.860 174.600 -0.472 0.000 1.010 289 S CA 1.481 59.263 58.200 -0.697 0.000 0.972 289 S CB -1.454 60.911 63.200 -1.392 0.000 0.774 289 S HN 1.117 nan 8.310 nan 0.000 0.501 290 T N -1.811 112.539 114.554 -0.340 0.000 3.086 290 T HA 0.190 4.537 4.350 -0.005 0.000 0.250 290 T C 0.462 175.221 174.700 0.098 0.000 1.074 290 T CA -0.155 61.811 62.100 -0.223 0.000 0.988 290 T CB -0.459 68.296 68.868 -0.188 0.000 0.988 290 T HN 0.238 nan 8.240 nan 0.000 0.530 291 T N 4.167 118.749 114.554 0.045 0.000 2.870 291 T HA 0.384 4.731 4.350 -0.005 0.000 0.300 291 T C 0.630 175.398 174.700 0.114 0.000 0.989 291 T CA -0.162 61.962 62.100 0.042 0.000 1.139 291 T CB 0.899 69.741 68.868 -0.044 0.000 0.920 291 T HN 0.626 nan 8.240 nan 0.000 0.537 292 T N -0.038 114.519 114.554 0.006 0.000 2.927 292 T HA 0.360 4.707 4.350 -0.005 0.000 0.281 292 T C 1.620 176.244 174.700 -0.127 0.000 0.998 292 T CA -0.997 61.019 62.100 -0.138 0.000 1.019 292 T CB 0.954 69.712 68.868 -0.183 0.000 1.061 292 T HN 0.169 nan 8.240 nan 0.000 0.518 293 V N 1.326 121.142 119.914 -0.164 0.000 2.324 293 V HA -0.202 3.915 4.120 -0.005 0.000 0.250 293 V C 3.035 179.073 176.094 -0.093 0.000 1.060 293 V CA 2.492 64.720 62.300 -0.120 0.000 1.042 293 V CB -1.147 30.609 31.823 -0.111 0.000 0.650 293 V HN 1.120 nan 8.190 nan 0.000 0.450 294 S N -0.438 115.204 115.700 -0.096 0.000 2.365 294 S HA -0.292 4.175 4.470 -0.005 0.000 0.225 294 S C 1.951 176.518 174.600 -0.056 0.000 1.039 294 S CA 2.237 60.397 58.200 -0.067 0.000 1.033 294 S CB -0.320 62.839 63.200 -0.068 0.000 0.887 294 S HN 0.747 nan 8.310 nan 0.000 0.447 295 E N -0.105 120.058 120.200 -0.061 0.000 2.077 295 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 295 E C 2.185 178.754 176.600 -0.051 0.000 0.989 295 E CA 1.371 57.740 56.400 -0.051 0.000 0.800 295 E CB -0.214 29.457 29.700 -0.049 0.000 0.746 295 E HN 0.407 nan 8.360 nan 0.000 0.452 296 V N 1.436 121.312 119.914 -0.063 0.000 2.295 296 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 296 V C 2.224 178.293 176.094 -0.042 0.000 1.049 296 V CA 1.507 63.770 62.300 -0.062 0.000 1.024 296 V CB -0.369 31.391 31.823 -0.105 0.000 0.648 296 V HN 0.255 nan 8.190 nan 0.000 0.447 297 I N -0.374 120.169 120.570 -0.044 0.000 2.127 297 I HA -0.309 3.858 4.170 -0.005 0.000 0.241 297 I C 2.670 178.752 176.117 -0.059 0.000 1.075 297 I CA 1.851 63.126 61.300 -0.041 0.000 1.334 297 I CB -0.427 37.561 38.000 -0.019 0.000 1.040 297 I HN 0.316 nan 8.210 nan 0.000 0.405 298 Q N 1.198 120.970 119.800 -0.047 0.000 2.096 298 Q HA -0.150 4.187 4.340 -0.005 0.000 0.204 298 Q C 2.107 178.084 176.000 -0.039 0.000 0.982 298 Q CA 2.195 57.970 55.803 -0.047 0.000 0.850 298 Q CB -0.779 27.939 28.738 -0.033 0.000 0.901 298 Q HN 0.511 nan 8.270 nan 0.000 0.422 299 G N 0.140 108.923 108.800 -0.028 0.000 2.418 299 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.217 299 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.217 299 G C 1.342 176.251 174.900 0.015 0.000 1.158 299 G CA 0.972 46.064 45.100 -0.014 0.000 0.771 299 G HN 0.383 nan 8.290 nan 0.000 0.545 300 L N -0.090 121.157 121.223 0.040 0.000 2.046 300 L HA 0.001 4.338 4.340 -0.005 0.000 0.208 300 L C 2.904 179.857 176.870 0.138 0.000 1.077 300 L CA 0.555 55.484 54.840 0.148 0.000 0.747 300 L CB -0.422 41.697 42.059 0.101 0.000 0.896 300 L HN 0.176 nan 8.230 nan 0.000 0.432 301 L N -0.536 120.665 121.223 -0.037 0.000 2.083 301 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 301 L C 2.136 178.990 176.870 -0.026 0.000 1.083 301 L CA 1.009 55.782 54.840 -0.112 0.000 0.752 301 L CB -0.579 41.326 42.059 -0.257 0.000 0.899 301 L HN 0.290 nan 8.230 nan 0.000 0.433 302 D N 0.025 120.412 120.400 -0.021 0.000 2.120 302 D HA -0.117 4.520 4.640 -0.005 0.000 0.202 302 D C 2.206 178.480 176.300 -0.043 0.000 0.972 302 D CA 0.957 54.942 54.000 -0.026 0.000 0.837 302 D CB 0.004 40.785 40.800 -0.031 0.000 0.989 302 D HN 0.168 nan 8.370 nan 0.000 0.469 303 K N -0.237 120.126 120.400 -0.062 0.000 2.074 303 K HA -0.113 4.204 4.320 -0.005 0.000 0.209 303 K C 1.478 177.853 176.600 -0.375 0.000 1.048 303 K CA 0.977 57.134 56.287 -0.216 0.000 0.926 303 K CB -0.194 32.152 32.500 -0.256 0.000 0.713 303 K HN 0.146 nan 8.250 nan 0.000 0.444 304 F N 0.520 120.450 119.950 -0.033 0.000 2.692 304 F HA 0.220 4.743 4.527 -0.006 0.000 0.303 304 F C 0.117 175.901 175.800 -0.026 0.000 1.114 304 F CA 0.042 58.028 58.000 -0.024 0.000 1.361 304 F CB -0.358 38.625 39.000 -0.028 0.000 1.063 304 F HN -0.054 nan 8.300 nan 0.000 0.550 305 M N -0.108 119.524 119.600 0.053 0.000 2.249 305 M HA -0.201 4.276 4.480 -0.005 0.000 0.198 305 M C -0.847 175.483 176.300 0.050 0.000 0.394 305 M CA 0.125 55.444 55.300 0.031 0.000 0.427 305 M CB -2.242 30.368 32.600 0.017 0.000 1.307 305 M HN -0.207 nan 8.290 nan 0.000 0.924 306 V N 1.451 121.387 119.914 0.037 0.000 2.408 306 V HA 0.159 4.276 4.120 -0.005 0.000 0.267 306 V C 1.279 177.380 176.094 0.011 0.000 1.047 306 V CA 0.218 62.528 62.300 0.016 0.000 0.937 306 V CB 1.355 33.127 31.823 -0.085 0.000 0.999 306 V HN 0.498 nan 8.190 nan 0.000 0.472 307 V N 0.511 120.457 119.914 0.053 0.000 3.608 307 V HA 0.181 4.298 4.120 -0.005 0.000 0.269 307 V C 0.618 176.766 176.094 0.090 0.000 1.245 307 V CA 0.054 62.388 62.300 0.056 0.000 1.138 307 V CB -0.459 31.394 31.823 0.050 0.000 0.841 307 V HN 0.709 nan 8.190 nan 0.000 0.451 308 D N 1.997 122.491 120.400 0.157 0.000 2.362 308 D HA 0.052 4.689 4.640 -0.005 0.000 0.238 308 D C 0.282 176.728 176.300 0.243 0.000 1.212 308 D CA 0.143 54.277 54.000 0.222 0.000 0.902 308 D CB 0.004 41.010 40.800 0.344 0.000 1.180 308 D HN 0.537 nan 8.370 nan 0.000 0.445 309 N N 1.093 119.906 118.700 0.188 0.000 2.414 309 N HA -0.044 4.693 4.740 -0.005 0.000 0.268 309 N C -1.458 174.215 175.510 0.272 0.000 1.286 309 N CA -1.152 51.991 53.050 0.155 0.000 0.896 309 N CB 0.891 39.425 38.487 0.080 0.000 1.093 309 N HN 0.135 nan 8.380 nan 0.000 0.480 310 P HA -0.195 nan 4.420 nan 0.000 0.219 310 P C 0.253 177.715 177.300 0.271 0.000 1.146 310 P CA 1.388 64.633 63.100 0.243 0.000 0.808 310 P CB 0.191 31.942 31.700 0.085 0.000 0.779 311 Q N -0.299 119.591 119.800 0.149 0.000 2.482 311 Q HA -0.012 4.325 4.340 -0.005 0.000 0.209 311 Q C 1.639 177.662 176.000 0.037 0.000 0.961 311 Q CA 0.614 56.465 55.803 0.081 0.000 0.945 311 Q CB -0.230 28.530 28.738 0.037 0.000 1.012 311 Q HN 0.386 nan 8.270 nan 0.000 0.515 312 K N -0.141 120.265 120.400 0.011 0.000 2.444 312 K HA 0.087 4.404 4.320 -0.005 0.000 0.193 312 K C -0.408 175.914 176.600 -0.463 0.000 1.024 312 K CA 0.225 56.368 56.287 -0.240 0.000 1.077 312 K CB 0.424 32.692 32.500 -0.387 0.000 0.833 312 K HN -0.002 nan 8.250 nan 0.000 0.517 313 F N 0.134 120.087 119.950 0.004 0.000 2.538 313 F HA 0.569 5.093 4.527 -0.006 0.000 0.325 313 F C -0.043 175.754 175.800 -0.006 0.000 1.066 313 F CA -1.242 56.767 58.000 0.015 0.000 0.946 313 F CB 1.730 40.737 39.000 0.012 0.000 1.199 313 F HN -0.261 nan 8.300 nan 0.000 0.473 314 A N 1.839 124.774 122.820 0.192 0.000 2.515 314 A HA 0.765 5.082 4.320 -0.005 0.000 0.298 314 A C -2.195 175.381 177.584 -0.014 0.000 1.059 314 A CA -0.664 51.355 52.037 -0.031 0.000 0.698 314 A CB 1.641 20.482 19.000 -0.266 0.000 1.289 314 A HN 0.678 nan 8.150 nan 0.000 0.404 315 L N 1.320 122.472 121.223 -0.120 0.000 2.295 315 L HA 0.798 5.135 4.340 -0.005 0.000 0.285 315 L C -1.411 175.392 176.870 -0.111 0.000 1.035 315 L CA -0.141 54.712 54.840 0.022 0.000 0.806 315 L CB 0.423 42.508 42.059 0.042 0.000 1.214 315 L HN 0.557 nan 8.230 nan 0.000 0.426 316 F N 3.452 123.541 119.950 0.233 0.000 2.522 316 F HA 0.511 5.036 4.527 -0.004 0.000 0.324 316 F C -0.107 175.855 175.800 0.270 0.000 1.077 316 F CA -0.782 57.368 58.000 0.250 0.000 0.944 316 F CB 1.594 40.782 39.000 0.314 0.000 1.175 316 F HN 0.375 nan 8.300 nan 0.000 0.468 317 K N 2.200 122.796 120.400 0.327 0.000 2.183 317 K HA 0.504 4.821 4.320 -0.005 0.000 0.274 317 K C -0.601 175.984 176.600 -0.025 0.000 1.009 317 K CA -0.847 55.480 56.287 0.066 0.000 0.888 317 K CB 1.968 34.441 32.500 -0.045 0.000 1.078 317 K HN 0.646 nan 8.250 nan 0.000 0.459 318 R N 4.603 124.971 120.500 -0.220 0.000 2.196 318 R HA 0.312 4.649 4.340 -0.005 0.000 0.340 318 R C -0.517 175.568 176.300 -0.359 0.000 1.043 318 R CA -0.419 55.344 56.100 -0.562 0.000 0.883 318 R CB 0.166 30.050 30.300 -0.693 0.000 1.078 318 R HN 0.906 nan 8.270 nan 0.000 0.462 319 I N -0.903 119.500 120.570 -0.278 0.000 3.174 319 I HA 0.413 4.580 4.170 -0.005 0.000 0.313 319 I C -0.941 175.178 176.117 0.003 0.000 1.155 319 I CA -1.336 59.861 61.300 -0.172 0.000 0.977 319 I CB 2.173 40.086 38.000 -0.146 0.000 1.248 319 I HN 0.533 nan 8.210 nan 0.000 0.453 320 H N 2.384 121.392 119.070 -0.103 0.000 2.690 320 H HA 0.479 5.033 4.556 -0.005 0.000 0.314 320 H C -0.954 174.345 175.328 -0.049 0.000 1.069 320 H CA -0.833 55.172 56.048 -0.073 0.000 1.436 320 H CB 0.977 30.705 29.762 -0.058 0.000 1.462 320 H HN 0.222 nan 8.280 nan 0.000 0.511 321 K N 3.178 123.626 120.400 0.080 0.000 2.601 321 K HA 0.081 4.398 4.320 -0.005 0.000 0.249 321 K C -0.966 175.648 176.600 0.025 0.000 0.966 321 K CA -0.674 55.640 56.287 0.045 0.000 0.827 321 K CB 2.026 34.547 32.500 0.035 0.000 1.178 321 K HN 0.782 nan 8.250 nan 0.000 0.437 322 D N 1.589 122.001 120.400 0.019 0.000 2.746 322 D HA -0.165 4.472 4.640 -0.005 0.000 0.236 322 D C 0.828 177.122 176.300 -0.010 0.000 1.129 322 D CA 1.682 55.686 54.000 0.007 0.000 0.691 322 D CB -1.444 39.362 40.800 0.010 0.000 1.077 322 D HN 1.035 nan 8.370 nan 0.000 0.432 323 G N -1.096 107.688 108.800 -0.026 0.000 2.196 323 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.268 323 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.268 323 G C 0.213 175.069 174.900 -0.073 0.000 0.975 323 G CA 0.856 45.920 45.100 -0.060 0.000 0.648 323 G HN 0.568 nan 8.290 nan 0.000 0.538 324 Q N -0.430 119.343 119.800 -0.044 0.000 2.274 324 Q HA 0.596 4.933 4.340 -0.005 0.000 0.260 324 Q C -0.386 175.594 176.000 -0.033 0.000 0.974 324 Q CA -0.842 54.942 55.803 -0.033 0.000 0.876 324 Q CB 2.774 31.510 28.738 -0.003 0.000 1.297 324 Q HN 0.130 nan 8.270 nan 0.000 0.446 325 V N 4.168 124.059 119.914 -0.039 0.000 2.385 325 V HA 0.367 4.484 4.120 -0.005 0.000 0.269 325 V C -0.090 175.973 176.094 -0.052 0.000 1.043 325 V CA -0.188 62.083 62.300 -0.048 0.000 0.906 325 V CB 0.427 32.212 31.823 -0.062 0.000 0.995 325 V HN 0.561 nan 8.190 nan 0.000 0.467 326 L N 4.351 125.515 121.223 -0.097 0.000 2.309 326 L HA 0.668 5.005 4.340 -0.005 0.000 0.261 326 L C -1.069 175.687 176.870 -0.190 0.000 1.021 326 L CA -0.608 54.226 54.840 -0.011 0.000 0.823 326 L CB 2.470 44.558 42.059 0.049 0.000 1.366 326 L HN 0.410 nan 8.230 nan 0.000 0.423 327 F N 0.729 120.702 119.950 0.039 0.000 2.427 327 F HA 0.429 4.953 4.527 -0.006 0.000 0.346 327 F C 0.156 176.091 175.800 0.224 0.000 1.120 327 F CA -0.355 57.697 58.000 0.086 0.000 1.033 327 F CB 1.622 40.556 39.000 -0.110 0.000 1.126 327 F HN 0.342 nan 8.300 nan 0.000 0.462 328 Q N 4.270 124.318 119.800 0.412 0.000 2.331 328 Q HA 0.267 4.604 4.340 -0.005 0.000 0.267 328 Q C -0.696 175.505 176.000 0.335 0.000 1.006 328 Q CA -1.008 54.994 55.803 0.331 0.000 0.818 328 Q CB 1.571 30.403 28.738 0.157 0.000 1.276 328 Q HN 0.610 nan 8.270 nan 0.000 0.450 329 K N 4.121 124.626 120.400 0.175 0.000 2.401 329 K HA 0.168 4.485 4.320 -0.005 0.000 0.278 329 K C -0.777 175.730 176.600 -0.154 0.000 1.018 329 K CA -0.119 55.962 56.287 -0.343 0.000 0.981 329 K CB 0.478 32.769 32.500 -0.350 0.000 0.933 329 K HN 0.620 nan 8.250 nan 0.000 0.477 330 L N 3.012 124.121 121.223 -0.189 0.000 2.326 330 L HA 0.124 4.461 4.340 -0.005 0.000 0.278 330 L C 0.561 177.373 176.870 -0.097 0.000 1.092 330 L CA -0.442 54.358 54.840 -0.068 0.000 0.810 330 L CB 1.548 43.607 42.059 0.000 0.000 1.153 330 L HN 0.712 nan 8.230 nan 0.000 0.439 331 S N 3.190 118.852 115.700 -0.064 0.000 2.552 331 S HA 0.009 4.476 4.470 -0.005 0.000 0.289 331 S C 1.553 176.092 174.600 -0.103 0.000 1.304 331 S CA -0.851 57.302 58.200 -0.077 0.000 1.063 331 S CB 0.461 63.622 63.200 -0.066 0.000 0.848 331 S HN 0.537 nan 8.310 nan 0.000 0.499 332 I N 3.107 123.617 120.570 -0.100 0.000 2.657 332 I HA -0.023 4.144 4.170 -0.005 0.000 0.261 332 I C 1.570 177.593 176.117 -0.157 0.000 1.212 332 I CA 1.812 63.047 61.300 -0.108 0.000 1.453 332 I CB -2.254 35.699 38.000 -0.078 0.000 1.092 332 I HN 0.632 nan 8.210 nan 0.000 0.452 333 A N 0.223 122.934 122.820 -0.181 0.000 2.275 333 A HA 0.078 4.395 4.320 -0.005 0.000 0.212 333 A C 0.890 178.175 177.584 -0.499 0.000 1.201 333 A CA -0.134 51.733 52.037 -0.284 0.000 0.843 333 A CB -0.512 18.374 19.000 -0.189 0.000 0.873 333 A HN 0.408 nan 8.150 nan 0.000 0.492 334 D N -1.111 119.078 120.400 -0.352 0.000 2.360 334 D HA 0.296 4.933 4.640 -0.005 0.000 0.242 334 D C -1.181 174.847 176.300 -0.453 0.000 1.184 334 D CA 0.373 54.177 54.000 -0.326 0.000 0.930 334 D CB 0.329 41.086 40.800 -0.072 0.000 1.161 334 D HN 0.251 nan 8.370 nan 0.000 0.447 335 Y N 0.719 121.049 120.300 0.050 0.000 2.464 335 Y HA 0.261 4.807 4.550 -0.007 0.000 0.326 335 Y C -1.468 174.501 175.900 0.116 0.000 0.969 335 Y CA -1.864 56.261 58.100 0.041 0.000 1.270 335 Y CB 1.838 40.306 38.460 0.013 0.000 1.103 335 Y HN 0.255 nan 8.280 nan 0.000 0.491 336 P HA -0.198 nan 4.420 nan 0.000 0.218 336 P C 1.699 179.125 177.300 0.209 0.000 1.148 336 P CA 1.006 64.146 63.100 0.066 0.000 0.822 336 P CB 0.463 31.910 31.700 -0.422 0.000 0.784 337 L N -1.963 119.359 121.223 0.164 0.000 2.093 337 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 337 L C 2.383 179.454 176.870 0.335 0.000 1.085 337 L CA 1.588 56.548 54.840 0.200 0.000 0.755 337 L CB -1.275 40.835 42.059 0.086 0.000 0.904 337 L HN -0.086 nan 8.230 nan 0.000 0.435 338 Y N -0.380 120.068 120.300 0.247 0.000 2.145 338 Y HA -0.256 4.292 4.550 -0.004 0.000 0.286 338 Y C 2.181 178.217 175.900 0.227 0.000 1.145 338 Y CA 1.919 60.187 58.100 0.281 0.000 1.148 338 Y CB -0.359 38.242 38.460 0.234 0.000 0.981 338 Y HN 0.144 nan 8.280 nan 0.000 0.507 339 L N -0.161 121.193 121.223 0.219 0.000 2.042 339 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 339 L C 2.640 179.575 176.870 0.108 0.000 1.076 339 L CA 1.802 56.718 54.840 0.127 0.000 0.749 339 L CB -0.574 41.672 42.059 0.311 0.000 0.893 339 L HN 0.138 nan 8.230 nan 0.000 0.432 340 R N 0.570 121.226 120.500 0.261 0.000 2.073 340 R HA -0.188 4.149 4.340 -0.005 0.000 0.234 340 R C 2.165 178.585 176.300 0.200 0.000 1.134 340 R CA 1.521 57.783 56.100 0.271 0.000 0.952 340 R CB -0.730 29.791 30.300 0.368 0.000 0.850 340 R HN 0.169 nan 8.270 nan 0.000 0.433 341 L N 0.369 121.622 121.223 0.050 0.000 2.012 341 L HA -0.099 4.238 4.340 -0.005 0.000 0.210 341 L C 2.010 178.881 176.870 0.002 0.000 1.073 341 L CA 1.791 56.595 54.840 -0.060 0.000 0.748 341 L CB -0.571 41.362 42.059 -0.210 0.000 0.891 341 L HN 0.323 nan 8.230 nan 0.000 0.431 342 L N -0.789 120.345 121.223 -0.147 0.000 2.079 342 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 342 L C 2.564 179.396 176.870 -0.062 0.000 1.081 342 L CA 1.324 56.065 54.840 -0.165 0.000 0.752 342 L CB -0.921 40.944 42.059 -0.323 0.000 0.896 342 L HN 0.428 nan 8.230 nan 0.000 0.433 343 A N -0.662 122.141 122.820 -0.028 0.000 2.016 343 A HA 0.297 4.614 4.320 -0.005 0.000 0.217 343 A C 1.276 178.854 177.584 -0.010 0.000 1.162 343 A CA 1.013 53.026 52.037 -0.040 0.000 0.662 343 A CB -0.379 18.579 19.000 -0.070 0.000 0.812 343 A HN 0.517 nan 8.150 nan 0.000 0.450 344 G N -1.776 107.082 108.800 0.098 0.000 2.710 344 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.668 344 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.668 344 G C -1.801 173.028 174.900 -0.119 0.000 1.320 344 G CA -0.234 44.853 45.100 -0.022 0.000 0.860 344 G HN 0.086 nan 8.290 nan 0.000 0.538 345 P HA 0.071 nan 4.420 nan 0.000 0.226 345 P C 0.404 177.629 177.300 -0.126 0.000 1.153 345 P CA 1.172 64.026 63.100 -0.410 0.000 0.777 345 P CB 0.064 31.422 31.700 -0.570 0.000 0.794 346 D N 0.444 120.772 120.400 -0.120 0.000 2.339 346 D HA 0.026 4.663 4.640 -0.005 0.000 0.256 346 D C 1.298 177.565 176.300 -0.055 0.000 1.214 346 D CA 0.246 54.201 54.000 -0.075 0.000 0.877 346 D CB 0.813 41.568 40.800 -0.075 0.000 1.111 346 D HN 0.004 nan 8.370 nan 0.000 0.478 347 T N 0.360 114.896 114.554 -0.030 0.000 3.035 347 T HA -0.128 4.219 4.350 -0.005 0.000 0.268 347 T C 1.141 175.813 174.700 -0.045 0.000 1.109 347 T CA 0.488 62.570 62.100 -0.030 0.000 1.119 347 T CB 0.089 68.961 68.868 0.006 0.000 0.900 347 T HN 0.210 nan 8.240 nan 0.000 0.503 348 D N 1.293 121.677 120.400 -0.026 0.000 2.149 348 D HA -0.049 4.588 4.640 -0.005 0.000 0.198 348 D C 2.171 178.473 176.300 0.003 0.000 0.990 348 D CA 0.674 54.681 54.000 0.010 0.000 0.839 348 D CB -0.323 40.497 40.800 0.033 0.000 0.948 348 D HN 0.344 nan 8.370 nan 0.000 0.460 349 V N -0.009 119.837 119.914 -0.113 0.000 2.407 349 V HA 0.017 4.134 4.120 -0.005 0.000 0.245 349 V C 1.092 176.961 176.094 -0.376 0.000 1.041 349 V CA 0.670 62.765 62.300 -0.341 0.000 1.040 349 V CB 0.093 31.770 31.823 -0.243 0.000 0.671 349 V HN 0.098 nan 8.190 nan 0.000 0.455 350 L N -0.669 120.401 121.223 -0.255 0.000 2.543 350 L HA 0.610 4.947 4.340 -0.005 0.000 0.265 350 L C -0.920 175.762 176.870 -0.313 0.000 0.945 350 L CA 0.101 54.753 54.840 -0.313 0.000 0.869 350 L CB 2.134 43.992 42.059 -0.334 0.000 1.294 350 L HN 0.019 nan 8.230 nan 0.000 0.405 351 S N 2.818 118.320 115.700 -0.330 0.000 2.568 351 S HA 0.779 5.246 4.470 -0.005 0.000 0.293 351 S C -1.275 173.153 174.600 -0.288 0.000 1.089 351 S CA -0.370 57.698 58.200 -0.220 0.000 0.945 351 S CB 1.091 64.269 63.200 -0.036 0.000 1.077 351 S HN 0.380 nan 8.310 nan 0.000 0.485 352 F N 1.792 121.834 119.950 0.153 0.000 2.450 352 F HA 0.714 5.239 4.527 -0.004 0.000 0.332 352 F C -0.095 175.853 175.800 0.245 0.000 1.093 352 F CA -0.582 57.531 58.000 0.189 0.000 1.003 352 F CB 1.878 40.972 39.000 0.156 0.000 1.151 352 F HN 0.205 nan 8.300 nan 0.000 0.474 353 V N 3.847 124.054 119.914 0.488 0.000 2.760 353 V HA 0.413 4.530 4.120 -0.005 0.000 0.309 353 V C -1.219 175.087 176.094 0.354 0.000 1.077 353 V CA -0.800 61.725 62.300 0.375 0.000 0.910 353 V CB 2.250 34.293 31.823 0.367 0.000 1.008 353 V HN 0.554 nan 8.190 nan 0.000 0.424 354 L N 5.399 126.745 121.223 0.205 0.000 2.282 354 L HA 0.752 5.089 4.340 -0.005 0.000 0.288 354 L C -0.471 176.508 176.870 0.181 0.000 1.033 354 L CA 0.262 55.224 54.840 0.203 0.000 0.807 354 L CB 0.921 43.034 42.059 0.090 0.000 1.209 354 L HN 0.526 nan 8.230 nan 0.000 0.423 355 K N 3.780 124.360 120.400 0.300 0.000 2.426 355 K HA 0.396 4.713 4.320 -0.005 0.000 0.251 355 K C -1.265 175.468 176.600 0.221 0.000 0.941 355 K CA -0.652 55.752 56.287 0.195 0.000 0.808 355 K CB 2.164 34.720 32.500 0.093 0.000 1.265 355 K HN 0.635 nan 8.250 nan 0.000 0.432 356 E N 1.893 122.113 120.200 0.033 0.000 2.249 356 E HA 0.144 4.491 4.350 -0.005 0.000 0.280 356 E C -0.218 176.257 176.600 -0.210 0.000 1.016 356 E CA -0.564 55.648 56.400 -0.314 0.000 0.830 356 E CB 0.761 30.161 29.700 -0.499 0.000 1.081 356 E HN 0.302 nan 8.360 nan 0.000 0.395 357 N N 0.000 118.564 118.700 -0.226 0.000 1.763 357 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 357 N CA 0.000 52.983 53.050 -0.111 0.000 0.885 357 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 357 N HN 0.000 nan 8.380 nan 0.000 0.667