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 2b26_1_A DATA FIRST_RESID 180 DATA SEQUENCE ETVQVNLPVS LEDLFVGKKK SFKIGRKGPH GASEKTQIDI QLKPGWKAGT DATA SEQUENCE KITXXXXXXX XXXXXXRKTL QFVIQEKSHP NFKRDGDDLI YTLPLSFKES DATA SEQUENCE LLGFSKTIQT IDGRTLPLSR VQPVQPSQTS TYPGQGMPTP KNPSQRGNLI DATA SEQUENCE VKYKVDYPIS LNDAQKRAID 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 180 E HA 0.000 nan 4.350 nan 0.000 0.291 180 E C 0.000 176.570 176.600 -0.049 0.000 1.382 180 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 180 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 181 T N -0.377 114.143 114.554 -0.057 0.000 2.840 181 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 181 T C -0.284 174.362 174.700 -0.090 0.000 0.991 181 T CA -0.623 61.428 62.100 -0.083 0.000 0.964 181 T CB 0.941 69.760 68.868 -0.081 0.000 0.954 181 T HN 0.396 nan 8.240 nan 0.000 0.438 182 V N 0.996 120.840 119.914 -0.117 0.000 2.513 182 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 182 V C -0.276 175.731 176.094 -0.144 0.000 1.035 182 V CA -1.112 61.124 62.300 -0.107 0.000 0.889 182 V CB 1.297 33.066 31.823 -0.088 0.000 0.988 182 V HN 0.861 nan 8.190 nan 0.000 0.440 183 Q N 2.412 122.151 119.800 -0.101 0.000 2.314 183 Q HA 0.652 4.992 4.340 -0.000 0.000 0.258 183 Q C -0.638 175.325 176.000 -0.062 0.000 0.954 183 Q CA 0.169 55.919 55.803 -0.089 0.000 0.890 183 Q CB 1.650 30.359 28.738 -0.048 0.000 1.210 183 Q HN 0.802 nan 8.270 nan 0.000 0.410 184 V N 3.587 123.483 119.914 -0.030 0.000 2.638 184 V HA 0.390 4.509 4.120 -0.000 0.000 0.306 184 V C -0.689 175.492 176.094 0.146 0.000 1.052 184 V CA -1.138 61.204 62.300 0.071 0.000 0.885 184 V CB 2.213 34.134 31.823 0.164 0.000 0.999 184 V HN 0.783 nan 8.190 nan 0.000 0.424 185 N N 3.692 122.444 118.700 0.087 0.000 2.518 185 N HA 0.531 5.271 4.740 -0.000 0.000 0.283 185 N C -1.137 174.406 175.510 0.055 0.000 1.119 185 N CA -0.432 52.663 53.050 0.076 0.000 0.983 185 N CB 2.307 40.822 38.487 0.046 0.000 1.139 185 N HN 0.344 nan 8.380 nan 0.000 0.465 186 L N 3.545 124.812 121.223 0.074 0.000 2.433 186 L HA 0.367 4.707 4.340 -0.000 0.000 0.256 186 L C -2.362 174.602 176.870 0.158 0.000 1.063 186 L CA -1.650 53.234 54.840 0.073 0.000 0.922 186 L CB 1.374 43.480 42.059 0.080 0.000 1.238 186 L HN 0.279 nan 8.230 nan 0.000 0.466 187 P HA 0.136 nan 4.420 nan 0.000 0.265 187 P C -0.312 177.087 177.300 0.166 0.000 1.222 187 P CA 0.132 63.312 63.100 0.135 0.000 0.767 187 P CB 0.703 32.465 31.700 0.102 0.000 0.801 188 V N 1.288 121.290 119.914 0.147 0.000 3.234 188 V HA 0.837 4.957 4.120 -0.000 0.000 0.317 188 V C -0.066 176.096 176.094 0.113 0.000 1.147 188 V CA -0.977 61.396 62.300 0.122 0.000 1.037 188 V CB 1.845 33.743 31.823 0.125 0.000 1.148 188 V HN 0.449 nan 8.190 nan 0.000 0.455 189 S N -0.207 115.556 115.700 0.105 0.000 2.593 189 S HA 0.559 5.029 4.470 -0.000 0.000 0.297 189 S C 0.789 175.490 174.600 0.169 0.000 1.112 189 S CA -0.768 57.511 58.200 0.132 0.000 1.043 189 S CB 1.375 64.640 63.200 0.108 0.000 1.054 189 S HN 0.797 nan 8.310 nan 0.000 0.516 190 L N 0.768 122.125 121.223 0.222 0.000 2.051 190 L HA -0.202 4.137 4.340 -0.000 0.000 0.214 190 L C 2.553 179.558 176.870 0.225 0.000 1.076 190 L CA 1.808 56.778 54.840 0.217 0.000 0.758 190 L CB -0.751 41.436 42.059 0.214 0.000 0.890 190 L HN 0.743 nan 8.230 nan 0.000 0.433 191 E N -0.093 120.237 120.200 0.218 0.000 2.077 191 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 191 E C 1.849 178.555 176.600 0.176 0.000 0.989 191 E CA 1.213 57.715 56.400 0.169 0.000 0.800 191 E CB -0.135 29.635 29.700 0.117 0.000 0.746 191 E HN 0.399 nan 8.360 nan 0.000 0.452 192 D N 0.165 120.642 120.400 0.130 0.000 2.084 192 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 192 D C 1.975 178.332 176.300 0.094 0.000 0.990 192 D CA 0.890 54.941 54.000 0.083 0.000 0.826 192 D CB -0.230 40.599 40.800 0.049 0.000 0.971 192 D HN 0.157 nan 8.370 nan 0.000 0.453 193 L N -0.241 121.060 121.223 0.130 0.000 2.131 193 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 193 L C 2.371 179.298 176.870 0.095 0.000 1.092 193 L CA 0.564 55.476 54.840 0.121 0.000 0.759 193 L CB -0.366 41.793 42.059 0.166 0.000 0.903 193 L HN -0.013 nan 8.230 nan 0.000 0.435 194 F N -0.284 119.676 119.950 0.017 0.000 2.134 194 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 194 F C 2.238 178.024 175.800 -0.024 0.000 1.097 194 F CA 1.626 59.625 58.000 -0.002 0.000 1.264 194 F CB 0.024 39.026 39.000 0.003 0.000 1.001 194 F HN -0.180 nan 8.300 nan 0.000 0.479 195 V N 0.173 120.223 119.914 0.226 0.000 3.506 195 V HA 0.276 4.396 4.120 -0.000 0.000 0.263 195 V C 1.186 177.252 176.094 -0.047 0.000 1.203 195 V CA 0.935 63.301 62.300 0.109 0.000 1.133 195 V CB -0.824 31.098 31.823 0.166 0.000 0.802 195 V HN 0.625 nan 8.190 nan 0.000 0.459 196 G N 1.637 110.387 108.800 -0.083 0.000 2.314 196 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 196 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 196 G C 0.203 175.010 174.900 -0.156 0.000 1.059 196 G CA 0.898 45.887 45.100 -0.186 0.000 0.982 196 G HN 0.764 nan 8.290 nan 0.000 0.505 197 K N -0.032 120.311 120.400 -0.094 0.000 2.319 197 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 197 K C 1.079 177.608 176.600 -0.119 0.000 1.000 197 K CA -0.278 55.957 56.287 -0.086 0.000 0.943 197 K CB 0.307 32.774 32.500 -0.056 0.000 0.950 197 K HN 0.141 nan 8.250 nan 0.000 0.485 198 K N 3.694 124.030 120.400 -0.108 0.000 3.233 198 K HA -0.013 4.307 4.320 -0.000 0.000 0.283 198 K C -0.515 176.005 176.600 -0.135 0.000 1.209 198 K CA -0.128 56.093 56.287 -0.110 0.000 1.197 198 K CB -0.130 32.320 32.500 -0.084 0.000 1.431 198 K HN 0.317 nan 8.250 nan 0.000 0.326 199 K N 0.920 121.217 120.400 -0.172 0.000 2.550 199 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 199 K C -0.793 175.596 176.600 -0.351 0.000 0.987 199 K CA 0.456 56.562 56.287 -0.301 0.000 1.048 199 K CB 0.564 32.864 32.500 -0.334 0.000 0.879 199 K HN 0.280 nan 8.250 nan 0.000 0.491 200 S N 5.401 120.832 115.700 -0.448 0.000 2.668 200 S HA 0.685 5.155 4.470 -0.000 0.000 0.277 200 S C -1.164 173.320 174.600 -0.194 0.000 1.170 200 S CA -0.910 57.137 58.200 -0.255 0.000 0.994 200 S CB -0.001 63.143 63.200 -0.093 0.000 1.051 200 S HN 0.474 nan 8.310 nan 0.000 0.484 201 F N 1.183 121.093 119.950 -0.068 0.000 2.629 201 F HA 0.658 5.185 4.527 -0.000 0.000 0.316 201 F C -0.326 175.450 175.800 -0.040 0.000 1.081 201 F CA -1.532 56.438 58.000 -0.051 0.000 0.954 201 F CB 1.410 40.378 39.000 -0.054 0.000 1.337 201 F HN 0.202 nan 8.300 nan 0.000 0.474 202 K N 2.676 123.194 120.400 0.197 0.000 2.156 202 K HA 0.637 4.957 4.320 -0.000 0.000 0.271 202 K C -0.846 175.772 176.600 0.029 0.000 0.995 202 K CA -0.665 55.675 56.287 0.090 0.000 0.890 202 K CB 2.423 34.966 32.500 0.073 0.000 1.073 202 K HN 0.640 nan 8.250 nan 0.000 0.454 203 I N -1.613 118.970 120.570 0.021 0.000 2.689 203 I HA 0.521 4.691 4.170 -0.000 0.000 0.299 203 I C 0.227 176.362 176.117 0.029 0.000 1.059 203 I CA -1.221 60.084 61.300 0.008 0.000 1.055 203 I CB 1.944 39.961 38.000 0.029 0.000 1.243 203 I HN 0.508 nan 8.210 nan 0.000 0.425 204 G N 3.598 112.410 108.800 0.020 0.000 2.444 204 G HA2 0.681 4.641 3.960 -0.000 0.000 0.268 204 G HA3 0.681 4.641 3.960 -0.000 0.000 0.268 204 G C -0.388 174.525 174.900 0.020 0.000 1.203 204 G CA -0.609 44.503 45.100 0.020 0.000 0.835 204 G HN 1.030 nan 8.290 nan 0.000 0.543 205 R N 0.131 120.642 120.500 0.018 0.000 3.142 205 R HA 0.505 4.845 4.340 -0.000 0.000 0.260 205 R C 0.293 176.601 176.300 0.013 0.000 1.129 205 R CA -0.943 55.166 56.100 0.014 0.000 0.976 205 R CB 0.715 31.025 30.300 0.017 0.000 1.396 205 R HN 0.441 nan 8.270 nan 0.000 0.434 206 K N -0.273 120.134 120.400 0.012 0.000 2.890 206 K HA 0.430 4.750 4.320 -0.000 0.000 0.187 206 K C 0.144 176.754 176.600 0.017 0.000 1.103 206 K CA 0.637 56.933 56.287 0.015 0.000 1.284 206 K CB 0.012 32.521 32.500 0.016 0.000 1.754 206 K HN 0.790 nan 8.250 nan 0.000 0.471 207 G N 0.072 108.882 108.800 0.017 0.000 2.346 207 G HA2 0.014 3.974 3.960 -0.000 0.000 0.294 207 G HA3 0.014 3.974 3.960 -0.000 0.000 0.294 207 G C -2.952 171.955 174.900 0.012 0.000 1.294 207 G CA -1.075 44.032 45.100 0.011 0.000 0.962 207 G HN 0.269 nan 8.290 nan 0.000 0.508 208 P HA 0.374 nan 4.420 nan 0.000 0.264 208 P C -0.082 177.221 177.300 0.004 0.000 1.229 208 P CA 0.715 63.772 63.100 -0.072 0.000 0.780 208 P CB -0.440 31.168 31.700 -0.154 0.000 0.808 209 H N 1.853 120.924 119.070 0.002 0.000 2.827 209 H HA -0.130 4.426 4.556 -0.000 0.000 0.330 209 H C 0.817 176.146 175.328 0.002 0.000 1.236 209 H CA 0.010 56.059 56.048 0.002 0.000 1.165 209 H CB -1.716 28.047 29.762 0.002 0.000 1.532 209 H HN 0.935 nan 8.280 nan 0.000 0.434 210 G N -0.447 108.419 108.800 0.110 0.000 2.905 210 G HA2 0.100 4.060 3.960 -0.000 0.000 0.209 210 G HA3 0.100 4.060 3.960 -0.000 0.000 0.209 210 G C 0.043 174.974 174.900 0.050 0.000 0.658 210 G CA 0.132 45.267 45.100 0.060 0.000 0.826 210 G HN 1.093 nan 8.290 nan 0.000 0.359 211 A N 1.674 124.515 122.820 0.035 0.000 2.701 211 A HA 0.992 5.312 4.320 -0.000 0.000 0.290 211 A C 0.248 177.843 177.584 0.019 0.000 1.267 211 A CA 0.325 52.378 52.037 0.027 0.000 0.709 211 A CB 1.084 20.098 19.000 0.023 0.000 1.352 211 A HN 1.784 nan 8.150 nan 0.000 0.519 212 S N 0.858 116.568 115.700 0.017 0.000 2.312 212 S HA 0.356 4.826 4.470 -0.000 0.000 0.173 212 S C -0.763 173.846 174.600 0.015 0.000 1.488 212 S CA -0.433 57.776 58.200 0.015 0.000 1.239 212 S CB 0.435 63.643 63.200 0.013 0.000 1.215 212 S HN 0.559 nan 8.310 nan 0.000 0.438 213 E N 1.763 121.972 120.200 0.016 0.000 2.302 213 E HA 0.521 4.871 4.350 -0.000 0.000 0.255 213 E C -0.521 176.091 176.600 0.020 0.000 1.099 213 E CA -0.871 55.539 56.400 0.017 0.000 0.929 213 E CB 1.025 30.735 29.700 0.017 0.000 1.203 213 E HN 0.195 nan 8.360 nan 0.000 0.459 214 K N 1.026 121.440 120.400 0.023 0.000 2.731 214 K HA 0.180 4.500 4.320 -0.000 0.000 0.257 214 K C -1.345 175.275 176.600 0.034 0.000 1.032 214 K CA -0.254 56.050 56.287 0.028 0.000 0.983 214 K CB 2.004 34.520 32.500 0.026 0.000 1.248 214 K HN 0.311 nan 8.250 nan 0.000 0.484 215 T N 1.544 116.124 114.554 0.043 0.000 2.799 215 T HA 0.101 4.451 4.350 -0.000 0.000 0.286 215 T C -0.460 174.278 174.700 0.064 0.000 0.973 215 T CA -0.445 61.686 62.100 0.051 0.000 1.035 215 T CB 0.999 69.900 68.868 0.056 0.000 0.932 215 T HN 0.369 nan 8.240 nan 0.000 0.469 216 Q N 5.538 125.375 119.800 0.061 0.000 2.293 216 Q HA 0.199 4.539 4.340 -0.000 0.000 0.263 216 Q C -0.813 175.237 176.000 0.084 0.000 1.002 216 Q CA -0.151 55.695 55.803 0.073 0.000 0.910 216 Q CB 0.193 28.965 28.738 0.056 0.000 1.185 216 Q HN 0.577 nan 8.270 nan 0.000 0.401 217 I N 2.967 123.601 120.570 0.106 0.000 2.648 217 I HA 0.378 4.548 4.170 -0.000 0.000 0.304 217 I C -0.144 176.036 176.117 0.104 0.000 1.009 217 I CA -0.654 60.711 61.300 0.109 0.000 1.114 217 I CB 1.810 39.872 38.000 0.102 0.000 1.293 217 I HN 0.511 nan 8.210 nan 0.000 0.449 218 D N 4.913 125.362 120.400 0.081 0.000 2.425 218 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 218 D C -0.716 175.618 176.300 0.057 0.000 1.080 218 D CA -0.228 53.801 54.000 0.049 0.000 0.836 218 D CB 2.202 43.020 40.800 0.030 0.000 1.125 218 D HN 0.098 nan 8.370 nan 0.000 0.525 219 I N 2.298 122.891 120.570 0.039 0.000 2.354 219 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 219 I C 0.170 176.290 176.117 0.006 0.000 0.989 219 I CA -0.649 60.693 61.300 0.070 0.000 1.188 219 I CB 1.597 39.667 38.000 0.117 0.000 1.342 219 I HN 0.061 nan 8.210 nan 0.000 0.457 220 Q N 5.671 125.471 119.800 -0.000 0.000 2.465 220 Q HA 0.476 4.816 4.340 -0.000 0.000 0.237 220 Q C -1.066 174.692 176.000 -0.404 0.000 1.051 220 Q CA -0.453 55.267 55.803 -0.139 0.000 0.874 220 Q CB 0.555 29.227 28.738 -0.110 0.000 1.207 220 Q HN 0.471 nan 8.270 nan 0.000 0.508 221 L N 2.599 123.567 121.223 -0.426 0.000 2.472 221 L HA 0.350 4.690 4.340 -0.000 0.000 0.260 221 L C 0.075 176.391 176.870 -0.923 0.000 1.209 221 L CA 0.584 54.973 54.840 -0.752 0.000 0.817 221 L CB 0.599 42.497 42.059 -0.269 0.000 1.106 221 L HN 0.510 nan 8.230 nan 0.000 0.479 222 K N 1.956 121.595 120.400 -1.269 0.000 2.443 222 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 222 K C -2.475 173.850 176.600 -0.458 0.000 0.933 222 K CA -1.856 53.928 56.287 -0.839 0.000 0.792 222 K CB 1.726 33.657 32.500 -0.949 0.000 1.185 222 K HN 0.227 nan 8.250 nan 0.000 0.425 223 P HA -0.151 nan 4.420 nan 0.000 0.253 223 P C 0.568 177.774 177.300 -0.157 0.000 1.159 223 P CA 1.450 64.405 63.100 -0.241 0.000 0.779 223 P CB 0.120 31.668 31.700 -0.254 0.000 0.745 224 G N 2.251 110.998 108.800 -0.088 0.000 2.278 224 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.210 224 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.210 224 G C -0.271 174.738 174.900 0.182 0.000 1.000 224 G CA -0.800 44.310 45.100 0.017 0.000 0.635 224 G HN 0.315 nan 8.290 nan 0.000 0.495 225 W N 3.104 124.389 121.300 -0.024 0.000 2.580 225 W HA 0.356 5.016 4.660 -0.000 0.000 0.337 225 W C 0.977 177.503 176.519 0.011 0.000 1.088 225 W CA 0.340 57.684 57.345 -0.001 0.000 1.189 225 W CB 0.094 29.559 29.460 0.010 0.000 1.131 225 W HN 0.249 nan 8.180 nan 0.000 0.563 226 K N 3.499 123.970 120.400 0.119 0.000 2.118 226 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 226 K C 0.435 177.044 176.600 0.014 0.000 0.991 226 K CA -0.808 55.512 56.287 0.056 0.000 0.916 226 K CB 0.863 33.371 32.500 0.014 0.000 1.041 226 K HN 0.439 nan 8.250 nan 0.000 0.455 227 A N 0.924 123.766 122.820 0.037 0.000 2.492 227 A HA 0.387 4.707 4.320 -0.000 0.000 0.236 227 A C 1.287 178.858 177.584 -0.021 0.000 1.078 227 A CA 0.876 52.929 52.037 0.026 0.000 0.773 227 A CB -0.643 18.384 19.000 0.045 0.000 1.023 227 A HN 0.934 nan 8.150 nan 0.000 0.504 228 G N -0.372 108.411 108.800 -0.028 0.000 2.268 228 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.240 228 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.240 228 G C 0.746 175.584 174.900 -0.104 0.000 1.010 228 G CA 1.058 46.129 45.100 -0.048 0.000 0.618 228 G HN 2.198 nan 8.290 nan 0.000 0.516 229 T N 0.007 114.448 114.554 -0.188 0.000 2.856 229 T HA 0.505 4.855 4.350 -0.000 0.000 0.306 229 T C -0.012 174.524 174.700 -0.274 0.000 1.062 229 T CA 0.873 62.771 62.100 -0.336 0.000 1.083 229 T CB 1.680 70.115 68.868 -0.722 0.000 0.984 229 T HN 1.089 nan 8.240 nan 0.000 0.542 230 K N 1.929 122.172 120.400 -0.262 0.000 2.468 230 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 230 K C -1.565 174.980 176.600 -0.092 0.000 0.932 230 K CA -0.983 55.232 56.287 -0.120 0.000 0.794 230 K CB 2.087 34.551 32.500 -0.059 0.000 1.241 230 K HN 0.845 nan 8.250 nan 0.000 0.428 231 I N 1.892 122.489 120.570 0.046 0.000 2.509 231 I HA 0.549 4.718 4.170 -0.000 0.000 0.293 231 I C -0.976 175.246 176.117 0.175 0.000 1.020 231 I CA -0.118 61.263 61.300 0.133 0.000 1.088 231 I CB 2.061 40.223 38.000 0.271 0.000 1.267 231 I HN 1.015 nan 8.210 nan 0.000 0.430 247 K N 0.221 120.616 120.400 -0.008 0.000 2.258 247 K HA 0.633 4.953 4.320 -0.000 0.000 0.236 247 K C -1.148 175.432 176.600 -0.033 0.000 1.008 247 K CA -0.263 56.012 56.287 -0.020 0.000 0.869 247 K CB 1.701 34.189 32.500 -0.020 0.000 1.171 247 K HN 0.464 nan 8.250 nan 0.000 0.447 248 T N 2.259 116.780 114.554 -0.055 0.000 2.881 248 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 248 T C -1.285 173.329 174.700 -0.144 0.000 1.000 248 T CA -0.830 61.222 62.100 -0.081 0.000 0.978 248 T CB 0.805 69.634 68.868 -0.065 0.000 0.997 248 T HN 0.189 nan 8.240 nan 0.000 0.443 249 L N 2.783 123.865 121.223 -0.235 0.000 2.346 249 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 249 L C 0.105 176.633 176.870 -0.570 0.000 1.006 249 L CA -0.713 53.860 54.840 -0.446 0.000 0.817 249 L CB 1.641 43.296 42.059 -0.674 0.000 1.272 249 L HN 0.599 nan 8.230 nan 0.000 0.421 250 Q N 2.871 122.380 119.800 -0.485 0.000 2.372 250 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 250 Q C -1.275 174.522 176.000 -0.339 0.000 0.993 250 Q CA -0.267 55.338 55.803 -0.331 0.000 0.854 250 Q CB 1.389 30.027 28.738 -0.166 0.000 1.231 250 Q HN 0.393 nan 8.270 nan 0.000 0.462 251 F N 2.190 122.134 119.950 -0.011 0.000 2.408 251 F HA 0.295 4.822 4.527 -0.000 0.000 0.344 251 F C 0.567 176.357 175.800 -0.017 0.000 1.112 251 F CA -1.030 56.966 58.000 -0.007 0.000 1.096 251 F CB 1.308 40.324 39.000 0.028 0.000 1.129 251 F HN 0.179 nan 8.300 nan 0.000 0.486 252 V N 2.832 122.867 119.914 0.201 0.000 2.349 252 V HA 0.436 4.556 4.120 -0.000 0.000 0.284 252 V C -0.158 175.992 176.094 0.092 0.000 1.014 252 V CA -1.062 61.289 62.300 0.086 0.000 0.826 252 V CB 0.559 32.406 31.823 0.040 0.000 1.009 252 V HN 0.540 nan 8.190 nan 0.000 0.431 253 I N 4.170 124.782 120.570 0.071 0.000 2.826 253 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 253 I C 0.433 176.603 176.117 0.089 0.000 1.213 253 I CA 1.294 62.660 61.300 0.110 0.000 1.436 253 I CB 0.344 38.416 38.000 0.121 0.000 1.348 253 I HN 0.781 nan 8.210 nan 0.000 0.570 254 Q N 5.274 125.141 119.800 0.111 0.000 2.321 254 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 254 Q C -1.058 175.004 176.000 0.104 0.000 1.032 254 Q CA -0.557 55.301 55.803 0.091 0.000 0.784 254 Q CB 1.547 30.332 28.738 0.079 0.000 1.264 254 Q HN 0.480 nan 8.270 nan 0.000 0.448 255 E N 2.909 123.166 120.200 0.094 0.000 2.159 255 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 255 E C -0.391 176.268 176.600 0.099 0.000 1.138 255 E CA -0.050 56.413 56.400 0.105 0.000 0.915 255 E CB 0.555 30.315 29.700 0.100 0.000 1.028 255 E HN 0.266 nan 8.360 nan 0.000 0.423 256 K N 1.372 121.835 120.400 0.104 0.000 2.397 256 K HA 0.000 4.320 4.320 -0.000 0.000 0.265 256 K C 0.408 177.066 176.600 0.096 0.000 0.982 256 K CA 0.084 56.424 56.287 0.088 0.000 0.931 256 K CB 0.563 33.111 32.500 0.081 0.000 0.943 256 K HN 0.264 nan 8.250 nan 0.000 0.501 257 S N 1.720 117.463 115.700 0.071 0.000 2.430 257 S HA -0.024 4.446 4.470 -0.000 0.000 0.282 257 S C -0.319 174.332 174.600 0.085 0.000 1.186 257 S CA -0.468 57.778 58.200 0.076 0.000 1.060 257 S CB -0.167 63.058 63.200 0.042 0.000 0.966 257 S HN 0.425 nan 8.310 nan 0.000 0.501 258 H N 6.827 125.922 119.070 0.042 0.000 2.683 258 H HA 0.242 4.798 4.556 -0.000 0.000 0.339 258 H C -1.464 173.850 175.328 -0.023 0.000 1.081 258 H CA -1.540 54.527 56.048 0.032 0.000 1.432 258 H CB 1.554 31.374 29.762 0.097 0.000 1.462 258 H HN 0.520 nan 8.280 nan 0.000 0.557 259 P HA -0.041 nan 4.420 nan 0.000 0.233 259 P C 0.265 177.534 177.300 -0.051 0.000 1.167 259 P CA 0.730 63.757 63.100 -0.122 0.000 0.770 259 P CB 0.908 32.483 31.700 -0.208 0.000 0.837 260 N N -1.482 117.320 118.700 0.170 0.000 2.430 260 N HA 0.120 4.860 4.740 -0.000 0.000 0.235 260 N C -0.043 175.269 175.510 -0.331 0.000 1.108 260 N CA 0.239 53.163 53.050 -0.211 0.000 0.834 260 N CB 0.255 38.547 38.487 -0.325 0.000 1.430 260 N HN 0.049 nan 8.380 nan 0.000 0.463 261 F N 1.437 121.409 119.950 0.037 0.000 2.425 261 F HA 0.477 5.003 4.527 -0.000 0.000 0.331 261 F C 0.689 176.462 175.800 -0.045 0.000 1.085 261 F CA -0.854 57.080 58.000 -0.109 0.000 1.028 261 F CB 1.227 40.045 39.000 -0.304 0.000 1.177 261 F HN -0.425 nan 8.300 nan 0.000 0.487 262 K N 3.438 123.951 120.400 0.190 0.000 2.450 262 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 262 K C -0.669 175.982 176.600 0.084 0.000 0.953 262 K CA -0.606 55.743 56.287 0.103 0.000 0.844 262 K CB 1.470 34.005 32.500 0.059 0.000 1.103 262 K HN 0.828 nan 8.250 nan 0.000 0.429 263 R N 2.256 122.796 120.500 0.067 0.000 2.531 263 R HA 0.134 4.474 4.340 -0.000 0.000 0.273 263 R C -0.779 175.539 176.300 0.029 0.000 1.070 263 R CA -0.071 56.052 56.100 0.038 0.000 1.112 263 R CB 0.682 31.009 30.300 0.045 0.000 1.049 263 R HN 0.458 nan 8.270 nan 0.000 0.508 264 D N 2.653 123.064 120.400 0.017 0.000 2.552 264 D HA 0.242 4.882 4.640 -0.000 0.000 0.285 264 D C 0.581 176.888 176.300 0.011 0.000 1.206 264 D CA 0.655 54.664 54.000 0.015 0.000 0.826 264 D CB 0.559 41.366 40.800 0.011 0.000 1.179 264 D HN 0.806 nan 8.370 nan 0.000 0.508 265 G N 3.086 111.895 108.800 0.016 0.000 3.181 265 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.322 265 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.322 265 G C 0.765 175.674 174.900 0.014 0.000 1.246 265 G CA 0.607 45.716 45.100 0.015 0.000 0.989 265 G HN 0.476 nan 8.290 nan 0.000 0.607 266 D N 1.921 122.325 120.400 0.007 0.000 2.407 266 D HA 0.274 4.914 4.640 -0.000 0.000 0.208 266 D C 0.060 176.356 176.300 -0.005 0.000 1.083 266 D CA 0.269 54.270 54.000 0.002 0.000 0.844 266 D CB 0.208 41.008 40.800 -0.000 0.000 0.967 266 D HN 0.373 nan 8.370 nan 0.000 0.506 267 D N 0.201 120.597 120.400 -0.006 0.000 2.253 267 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 267 D C 0.002 176.281 176.300 -0.036 0.000 1.049 267 D CA -0.187 53.803 54.000 -0.016 0.000 0.929 267 D CB 1.839 42.636 40.800 -0.004 0.000 1.176 267 D HN -0.095 nan 8.370 nan 0.000 0.437 268 L N 1.814 122.993 121.223 -0.072 0.000 2.385 268 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 268 L C -0.605 176.246 176.870 -0.031 0.000 0.990 268 L CA -0.723 54.039 54.840 -0.130 0.000 0.821 268 L CB 1.540 43.344 42.059 -0.426 0.000 1.279 268 L HN 0.176 nan 8.230 nan 0.000 0.412 269 I N 2.761 123.371 120.570 0.067 0.000 2.441 269 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 269 I C -1.164 175.128 176.117 0.290 0.000 0.994 269 I CA -0.728 60.653 61.300 0.136 0.000 1.144 269 I CB 1.759 39.804 38.000 0.074 0.000 1.314 269 I HN 0.402 nan 8.210 nan 0.000 0.445 270 Y N 4.264 124.677 120.300 0.189 0.000 2.350 270 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 270 Y C -0.516 175.419 175.900 0.058 0.000 0.961 270 Y CA -0.685 57.533 58.100 0.198 0.000 1.100 270 Y CB 1.891 40.521 38.460 0.285 0.000 1.179 270 Y HN 0.483 nan 8.280 nan 0.000 0.454 271 T N 8.455 122.812 114.554 -0.329 0.000 2.910 271 T HA 0.221 4.571 4.350 -0.000 0.000 0.323 271 T C -0.718 173.903 174.700 -0.133 0.000 1.091 271 T CA -0.370 61.638 62.100 -0.154 0.000 0.960 271 T CB -0.248 68.535 68.868 -0.142 0.000 1.024 271 T HN 0.575 nan 8.240 nan 0.000 0.509 272 L N 7.838 129.186 121.223 0.209 0.000 2.407 272 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 272 L C -2.096 174.853 176.870 0.131 0.000 1.110 272 L CA -1.639 53.399 54.840 0.329 0.000 0.863 272 L CB 0.279 42.599 42.059 0.435 0.000 1.207 272 L HN 0.251 nan 8.230 nan 0.000 0.454 273 P HA 0.192 nan 4.420 nan 0.000 0.275 273 P C -1.251 176.039 177.300 -0.018 0.000 1.228 273 P CA -0.465 62.645 63.100 0.018 0.000 0.786 273 P CB 1.598 33.300 31.700 0.003 0.000 0.927 274 L N 2.210 123.415 121.223 -0.030 0.000 2.385 274 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 274 L C 0.551 177.421 176.870 -0.000 0.000 0.990 274 L CA -0.449 54.335 54.840 -0.094 0.000 0.821 274 L CB 1.660 43.594 42.059 -0.209 0.000 1.279 274 L HN 0.461 nan 8.230 nan 0.000 0.412 275 S N 2.117 117.820 115.700 0.005 0.000 2.568 275 S HA 0.026 4.496 4.470 -0.000 0.000 0.282 275 S C 1.311 175.982 174.600 0.118 0.000 1.338 275 S CA -0.085 58.160 58.200 0.074 0.000 1.045 275 S CB 0.115 63.351 63.200 0.060 0.000 0.873 275 S HN 0.500 nan 8.310 nan 0.000 0.516 276 F N 2.862 122.829 119.950 0.028 0.000 2.087 276 F HA -0.139 4.387 4.527 -0.000 0.000 0.299 276 F C 2.177 177.980 175.800 0.005 0.000 1.100 276 F CA 2.143 60.155 58.000 0.020 0.000 1.226 276 F CB -0.539 38.442 39.000 -0.033 0.000 0.983 276 F HN 0.759 nan 8.300 nan 0.000 0.479 277 K N 0.135 120.533 120.400 -0.003 0.000 1.978 277 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 277 K C 1.987 178.523 176.600 -0.108 0.000 1.049 277 K CA 2.043 58.272 56.287 -0.097 0.000 0.939 277 K CB -0.615 31.895 32.500 0.016 0.000 0.721 277 K HN 0.549 nan 8.250 nan 0.000 0.441 278 E N 0.779 120.965 120.200 -0.023 0.000 2.510 278 E HA -0.138 4.211 4.350 -0.000 0.000 0.202 278 E C 1.556 178.172 176.600 0.025 0.000 1.072 278 E CA 1.180 57.604 56.400 0.041 0.000 0.883 278 E CB 0.004 29.761 29.700 0.095 0.000 0.818 278 E HN 0.143 nan 8.360 nan 0.000 0.548 279 S N 0.036 115.682 115.700 -0.091 0.000 2.496 279 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 279 S C 1.516 176.046 174.600 -0.117 0.000 0.996 279 S CA 0.213 58.352 58.200 -0.101 0.000 0.927 279 S CB 0.085 63.220 63.200 -0.107 0.000 0.774 279 S HN 0.331 nan 8.310 nan 0.000 0.524 280 L N -0.390 120.727 121.223 -0.177 0.000 2.902 280 L HA 0.493 4.833 4.340 -0.000 0.000 0.254 280 L C 1.661 178.477 176.870 -0.091 0.000 1.115 280 L CA 0.267 55.014 54.840 -0.155 0.000 0.947 280 L CB 0.061 41.963 42.059 -0.262 0.000 1.369 280 L HN 0.180 nan 8.230 nan 0.000 0.538 281 L N -0.700 120.479 121.223 -0.074 0.000 2.515 281 L HA 0.570 4.910 4.340 -0.000 0.000 0.223 281 L C 0.777 177.636 176.870 -0.018 0.000 1.079 281 L CA 0.430 55.244 54.840 -0.043 0.000 0.857 281 L CB 0.345 42.379 42.059 -0.041 0.000 1.050 281 L HN 0.329 nan 8.230 nan 0.000 0.476 282 G N 0.385 109.204 108.800 0.033 0.000 2.357 282 G HA2 0.098 4.058 3.960 -0.000 0.000 0.643 282 G HA3 0.098 4.058 3.960 -0.000 0.000 0.643 282 G C -1.297 173.701 174.900 0.162 0.000 1.358 282 G CA -0.442 44.674 45.100 0.025 0.000 0.986 282 G HN 0.069 nan 8.290 nan 0.000 0.620 283 F N -2.860 117.050 119.950 -0.067 0.000 2.779 283 F HA 0.861 5.388 4.527 -0.000 0.000 0.316 283 F C 0.024 175.805 175.800 -0.032 0.000 1.164 283 F CA -0.635 57.339 58.000 -0.043 0.000 0.924 283 F CB 1.491 40.465 39.000 -0.043 0.000 1.348 283 F HN 0.704 nan 8.300 nan 0.000 0.467 284 S N 0.571 116.355 115.700 0.139 0.000 2.598 284 S HA 0.265 4.735 4.470 -0.000 0.000 0.209 284 S C -0.348 174.329 174.600 0.128 0.000 1.029 284 S CA -0.847 57.369 58.200 0.026 0.000 1.172 284 S CB -0.017 63.173 63.200 -0.015 0.000 1.427 284 S HN 0.536 nan 8.310 nan 0.000 0.418 285 K N 1.310 121.878 120.400 0.281 0.000 2.332 285 K HA 0.487 4.807 4.320 -0.000 0.000 0.246 285 K C 0.373 177.046 176.600 0.121 0.000 1.066 285 K CA -0.190 56.216 56.287 0.198 0.000 0.898 285 K CB 0.339 32.979 32.500 0.233 0.000 1.192 285 K HN 0.255 nan 8.250 nan 0.000 0.509 286 T N 0.058 114.658 114.554 0.076 0.000 3.105 286 T HA 0.440 4.790 4.350 -0.000 0.000 0.321 286 T C -1.793 172.891 174.700 -0.027 0.000 1.135 286 T CA -0.735 61.377 62.100 0.020 0.000 1.053 286 T CB 0.839 69.713 68.868 0.010 0.000 1.133 286 T HN 0.362 nan 8.240 nan 0.000 0.463 287 I N 3.001 123.512 120.570 -0.097 0.000 2.846 287 I HA 0.627 4.797 4.170 -0.000 0.000 0.307 287 I C -1.106 174.933 176.117 -0.131 0.000 1.053 287 I CA -0.911 60.274 61.300 -0.193 0.000 1.050 287 I CB 2.264 39.943 38.000 -0.534 0.000 1.239 287 I HN 0.570 nan 8.210 nan 0.000 0.439 288 Q N 4.264 124.008 119.800 -0.093 0.000 2.340 288 Q HA 0.332 4.672 4.340 -0.000 0.000 0.259 288 Q C -0.227 175.811 176.000 0.064 0.000 0.964 288 Q CA -0.441 55.347 55.803 -0.025 0.000 0.900 288 Q CB 1.186 29.921 28.738 -0.005 0.000 1.228 288 Q HN 0.825 nan 8.270 nan 0.000 0.449 289 T N -1.339 113.242 114.554 0.046 0.000 2.802 289 T HA 0.077 4.427 4.350 -0.000 0.000 0.305 289 T C 1.375 176.158 174.700 0.139 0.000 1.053 289 T CA -0.565 61.596 62.100 0.102 0.000 1.058 289 T CB 0.555 69.388 68.868 -0.058 0.000 0.988 289 T HN 0.509 nan 8.240 nan 0.000 0.539 290 I N 1.012 121.597 120.570 0.026 0.000 2.502 290 I HA -0.118 4.052 4.170 -0.000 0.000 0.258 290 I C 1.144 177.048 176.117 -0.354 0.000 1.172 290 I CA 1.557 62.797 61.300 -0.101 0.000 1.430 290 I CB -0.493 37.231 38.000 -0.459 0.000 1.086 290 I HN 0.837 nan 8.210 nan 0.000 0.440 291 D N -1.128 119.047 120.400 -0.375 0.000 2.755 291 D HA 0.294 4.934 4.640 -0.000 0.000 0.257 291 D C 1.432 177.638 176.300 -0.157 0.000 1.291 291 D CA 0.292 54.060 54.000 -0.386 0.000 0.836 291 D CB -0.225 40.326 40.800 -0.415 0.000 1.059 291 D HN 0.371 nan 8.370 nan 0.000 0.486 292 G N 0.932 109.679 108.800 -0.089 0.000 2.363 292 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.238 292 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.238 292 G C 0.543 175.419 174.900 -0.039 0.000 1.062 292 G CA -0.200 44.872 45.100 -0.046 0.000 0.629 292 G HN 0.438 nan 8.290 nan 0.000 0.514 293 R N 1.699 122.169 120.500 -0.050 0.000 2.640 293 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 293 R C 0.724 176.995 176.300 -0.049 0.000 1.024 293 R CA 0.954 57.026 56.100 -0.047 0.000 1.085 293 R CB 0.356 30.624 30.300 -0.054 0.000 0.963 293 R HN 0.529 nan 8.270 nan 0.000 0.426 294 T N 1.205 115.731 114.554 -0.047 0.000 2.837 294 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 294 T C -0.119 174.536 174.700 -0.074 0.000 0.984 294 T CA -0.821 61.248 62.100 -0.052 0.000 1.049 294 T CB 0.850 69.696 68.868 -0.037 0.000 0.947 294 T HN 0.397 nan 8.240 nan 0.000 0.472 295 L N 6.052 127.215 121.223 -0.099 0.000 2.325 295 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 295 L C -2.343 174.472 176.870 -0.091 0.000 1.004 295 L CA -2.714 52.045 54.840 -0.135 0.000 0.823 295 L CB 2.507 44.422 42.059 -0.240 0.000 1.236 295 L HN 0.605 nan 8.230 nan 0.000 0.415 296 P HA 0.219 nan 4.420 nan 0.000 0.281 296 P C -1.154 176.160 177.300 0.023 0.000 1.286 296 P CA -0.180 62.911 63.100 -0.015 0.000 0.772 296 P CB 0.927 32.618 31.700 -0.014 0.000 0.862 297 L N 2.772 124.035 121.223 0.067 0.000 2.317 297 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 297 L C 0.597 177.482 176.870 0.026 0.000 1.024 297 L CA -0.349 54.584 54.840 0.155 0.000 0.810 297 L CB 1.727 43.977 42.059 0.319 0.000 1.240 297 L HN 0.431 nan 8.230 nan 0.000 0.427 298 S N 3.400 118.997 115.700 -0.171 0.000 2.570 298 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 298 S C -1.224 172.993 174.600 -0.638 0.000 1.143 298 S CA -0.810 57.069 58.200 -0.535 0.000 0.921 298 S CB 1.431 64.472 63.200 -0.265 0.000 1.108 298 S HN 0.699 nan 8.310 nan 0.000 0.456 299 R N 1.648 121.533 120.500 -1.025 0.000 2.888 299 R HA 0.761 5.101 4.340 -0.000 0.000 0.264 299 R C -0.653 175.414 176.300 -0.388 0.000 1.045 299 R CA -0.852 54.891 56.100 -0.594 0.000 0.962 299 R CB 1.951 31.936 30.300 -0.525 0.000 1.210 299 R HN 0.478 nan 8.270 nan 0.000 0.479 300 V N 0.902 120.689 119.914 -0.211 0.000 3.355 300 V HA 0.233 4.353 4.120 -0.000 0.000 0.330 300 V C -1.383 174.661 176.094 -0.084 0.000 1.479 300 V CA 0.217 62.440 62.300 -0.128 0.000 1.150 300 V CB 0.674 32.435 31.823 -0.104 0.000 1.044 300 V HN 0.534 nan 8.190 nan 0.000 0.501 301 Q N 2.434 122.185 119.800 -0.082 0.000 2.359 301 Q HA 0.490 4.830 4.340 -0.000 0.000 0.274 301 Q C -2.858 173.125 176.000 -0.029 0.000 1.074 301 Q CA -1.943 53.832 55.803 -0.048 0.000 0.810 301 Q CB 2.282 30.995 28.738 -0.041 0.000 1.342 301 Q HN 0.177 nan 8.270 nan 0.000 0.427 302 P HA -0.024 nan 4.420 nan 0.000 0.267 302 P C -0.522 176.783 177.300 0.008 0.000 1.195 302 P CA -0.010 63.081 63.100 -0.016 0.000 0.773 302 P CB 0.802 32.488 31.700 -0.024 0.000 0.837 303 V N 2.156 122.083 119.914 0.021 0.000 2.588 303 V HA 0.190 4.309 4.120 -0.000 0.000 0.304 303 V C -0.164 175.979 176.094 0.082 0.000 1.042 303 V CA -0.778 61.553 62.300 0.052 0.000 0.877 303 V CB 1.882 33.713 31.823 0.013 0.000 0.996 303 V HN 0.447 nan 8.190 nan 0.000 0.425 304 Q N 6.772 126.633 119.800 0.102 0.000 2.311 304 Q HA 0.265 4.605 4.340 -0.000 0.000 0.272 304 Q C -1.729 174.339 176.000 0.113 0.000 1.012 304 Q CA -0.994 54.867 55.803 0.097 0.000 0.891 304 Q CB 1.388 30.177 28.738 0.084 0.000 1.201 304 Q HN 0.466 nan 8.270 nan 0.000 0.391 305 P HA -0.287 nan 4.420 nan 0.000 0.221 305 P C 0.038 177.382 177.300 0.073 0.000 1.151 305 P CA 2.057 65.203 63.100 0.077 0.000 0.843 305 P CB 0.290 32.011 31.700 0.035 0.000 0.778 306 S N -4.398 111.347 115.700 0.074 0.000 2.847 306 S HA 0.118 4.588 4.470 -0.000 0.000 0.254 306 S C 0.536 175.179 174.600 0.071 0.000 1.039 306 S CA -0.584 57.650 58.200 0.057 0.000 1.113 306 S CB -0.661 62.556 63.200 0.028 0.000 1.092 306 S HN 0.080 nan 8.310 nan 0.000 0.620 307 Q N 2.584 122.460 119.800 0.125 0.000 2.310 307 Q HA 0.215 4.555 4.340 -0.000 0.000 0.315 307 Q C 0.028 176.105 176.000 0.129 0.000 1.081 307 Q CA 0.935 56.831 55.803 0.156 0.000 0.981 307 Q CB 0.340 29.214 28.738 0.227 0.000 1.184 307 Q HN 0.589 nan 8.270 nan 0.000 0.389 308 T N -0.066 114.521 114.554 0.054 0.000 2.888 308 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 308 T C -0.722 173.968 174.700 -0.015 0.000 1.063 308 T CA -0.926 61.137 62.100 -0.061 0.000 1.010 308 T CB 1.937 70.769 68.868 -0.061 0.000 1.214 308 T HN 0.382 nan 8.240 nan 0.000 0.533 309 S N 0.624 116.275 115.700 -0.082 0.000 2.672 309 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 309 S C -0.743 173.747 174.600 -0.183 0.000 1.145 309 S CA -0.725 57.408 58.200 -0.111 0.000 1.013 309 S CB 1.672 64.839 63.200 -0.055 0.000 1.017 309 S HN 0.861 nan 8.310 nan 0.000 0.487 310 T N 3.317 117.737 114.554 -0.223 0.000 2.795 310 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 310 T C -1.217 173.315 174.700 -0.280 0.000 0.980 310 T CA -0.200 61.804 62.100 -0.159 0.000 1.012 310 T CB 0.263 69.087 68.868 -0.073 0.000 0.936 310 T HN 0.446 nan 8.240 nan 0.000 0.457 311 Y N 3.485 123.787 120.300 0.003 0.000 2.478 311 Y HA 0.338 4.888 4.550 -0.000 0.000 0.329 311 Y C -2.248 173.650 175.900 -0.004 0.000 0.967 311 Y CA -2.632 55.469 58.100 0.002 0.000 1.255 311 Y CB 0.785 39.245 38.460 -0.000 0.000 1.103 311 Y HN 0.465 nan 8.280 nan 0.000 0.497 312 P HA 0.019 nan 4.420 nan 0.000 0.266 312 P C 0.744 178.087 177.300 0.072 0.000 1.193 312 P CA 1.072 64.213 63.100 0.067 0.000 0.770 312 P CB 0.702 32.427 31.700 0.042 0.000 0.836 313 G N 1.935 110.763 108.800 0.047 0.000 2.296 313 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.282 313 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.282 313 G C 0.625 175.555 174.900 0.050 0.000 1.014 313 G CA 0.367 45.491 45.100 0.040 0.000 0.812 313 G HN 0.545 nan 8.290 nan 0.000 0.508 314 Q N -0.701 119.130 119.800 0.051 0.000 2.135 314 Q HA 0.480 4.820 4.340 -0.000 0.000 0.231 314 Q C 1.375 177.369 176.000 -0.009 0.000 0.817 314 Q CA 0.764 56.584 55.803 0.029 0.000 1.073 314 Q CB 0.448 29.200 28.738 0.023 0.000 1.176 314 Q HN 0.626 nan 8.270 nan 0.000 0.478 315 G N -0.662 108.145 108.800 0.012 0.000 2.890 315 G HA2 0.429 4.389 3.960 -0.000 0.000 0.189 315 G HA3 0.429 4.389 3.960 -0.000 0.000 0.189 315 G C -0.191 174.756 174.900 0.079 0.000 1.342 315 G CA -0.587 44.499 45.100 -0.023 0.000 1.026 315 G HN 0.104 nan 8.290 nan 0.000 0.579 316 M N 2.071 121.701 119.600 0.049 0.000 2.241 316 M HA 0.243 4.723 4.480 -0.000 0.000 0.335 316 M C -2.055 174.212 176.300 -0.054 0.000 1.122 316 M CA -1.619 53.721 55.300 0.068 0.000 1.164 316 M CB 0.837 33.466 32.600 0.048 0.000 1.459 316 M HN 0.248 nan 8.290 nan 0.000 0.461 317 P HA 0.091 nan 4.420 nan 0.000 0.272 317 P C -0.681 176.562 177.300 -0.095 0.000 1.230 317 P CA -0.141 62.840 63.100 -0.198 0.000 0.788 317 P CB 0.173 31.663 31.700 -0.351 0.000 0.949 318 T N 3.583 118.098 114.554 -0.065 0.000 2.728 318 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 318 T C -1.571 173.121 174.700 -0.013 0.000 0.940 318 T CA -1.159 60.926 62.100 -0.025 0.000 1.013 318 T CB 0.464 69.321 68.868 -0.017 0.000 0.912 318 T HN 0.298 nan 8.240 nan 0.000 0.484 319 P HA -0.214 nan 4.420 nan 0.000 0.215 319 P C 1.864 179.190 177.300 0.044 0.000 1.163 319 P CA 0.930 64.068 63.100 0.063 0.000 0.894 319 P CB 0.202 31.976 31.700 0.123 0.000 0.791 320 K N 0.035 120.454 120.400 0.033 0.000 1.974 320 K HA -0.152 4.168 4.320 -0.000 0.000 0.226 320 K C 0.754 177.359 176.600 0.008 0.000 1.039 320 K CA 1.589 57.890 56.287 0.023 0.000 1.022 320 K CB -1.322 31.187 32.500 0.015 0.000 0.746 320 K HN 0.012 nan 8.250 nan 0.000 0.445 321 N N 1.733 120.432 118.700 -0.001 0.000 2.645 321 N HA 0.124 4.864 4.740 -0.000 0.000 0.233 321 N C -2.001 173.495 175.510 -0.025 0.000 1.058 321 N CA -1.846 51.197 53.050 -0.011 0.000 0.942 321 N CB 1.209 39.691 38.487 -0.009 0.000 1.210 321 N HN 0.085 nan 8.380 nan 0.000 0.512 322 P HA -0.097 nan 4.420 nan 0.000 0.221 322 P C 0.636 177.892 177.300 -0.074 0.000 1.150 322 P CA 0.781 63.840 63.100 -0.069 0.000 0.800 322 P CB 0.079 31.728 31.700 -0.085 0.000 0.787 323 S N -1.596 114.073 115.700 -0.052 0.000 2.584 323 S HA -0.070 4.400 4.470 -0.000 0.000 0.240 323 S C 0.888 175.466 174.600 -0.035 0.000 0.975 323 S CA 0.379 58.553 58.200 -0.043 0.000 0.949 323 S CB -0.806 62.377 63.200 -0.028 0.000 0.761 323 S HN 0.165 nan 8.310 nan 0.000 0.536 324 Q N 1.107 120.884 119.800 -0.038 0.000 2.353 324 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 324 Q C -0.412 175.565 176.000 -0.039 0.000 1.045 324 Q CA -0.295 55.492 55.803 -0.027 0.000 0.811 324 Q CB 1.990 30.717 28.738 -0.018 0.000 1.305 324 Q HN 0.394 nan 8.270 nan 0.000 0.447 325 R N 0.026 120.511 120.500 -0.025 0.000 2.828 325 R HA 0.688 5.028 4.340 -0.000 0.000 0.264 325 R C 0.659 176.955 176.300 -0.006 0.000 1.022 325 R CA -0.616 55.469 56.100 -0.026 0.000 1.021 325 R CB 1.132 31.434 30.300 0.002 0.000 1.163 325 R HN 0.723 nan 8.270 nan 0.000 0.494 326 G N 0.635 109.433 108.800 -0.004 0.000 2.935 326 G HA2 0.071 4.031 3.960 -0.000 0.000 0.157 326 G HA3 0.071 4.031 3.960 -0.000 0.000 0.157 326 G C -0.448 174.457 174.900 0.010 0.000 1.712 326 G CA -0.084 45.017 45.100 0.001 0.000 1.071 326 G HN 0.695 nan 8.290 nan 0.000 0.539 327 N N -2.360 116.344 118.700 0.007 0.000 2.598 327 N HA 0.412 5.152 4.740 -0.000 0.000 0.263 327 N C -1.408 174.110 175.510 0.013 0.000 1.254 327 N CA -0.867 52.197 53.050 0.023 0.000 0.863 327 N CB 1.631 40.139 38.487 0.036 0.000 1.586 327 N HN 0.546 nan 8.380 nan 0.000 0.491 328 L N 0.240 121.487 121.223 0.041 0.000 2.349 328 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 328 L C -1.156 175.787 176.870 0.122 0.000 1.115 328 L CA -0.134 54.730 54.840 0.040 0.000 0.820 328 L CB 0.177 42.255 42.059 0.031 0.000 1.135 328 L HN 0.690 nan 8.230 nan 0.000 0.445 329 I N 5.531 126.157 120.570 0.093 0.000 2.436 329 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 329 I C -0.746 175.438 176.117 0.112 0.000 1.010 329 I CA -0.448 60.899 61.300 0.078 0.000 1.098 329 I CB 2.049 40.068 38.000 0.032 0.000 1.266 329 I HN 0.505 nan 8.210 nan 0.000 0.434 330 V N 3.926 123.886 119.914 0.078 0.000 2.370 330 V HA 0.597 4.717 4.120 -0.000 0.000 0.283 330 V C -0.426 175.517 176.094 -0.251 0.000 1.023 330 V CA -0.670 61.650 62.300 0.033 0.000 0.857 330 V CB 1.327 33.197 31.823 0.079 0.000 0.985 330 V HN 0.740 nan 8.190 nan 0.000 0.443 331 K N 4.617 124.908 120.400 -0.181 0.000 2.235 331 K HA 0.495 4.815 4.320 -0.000 0.000 0.266 331 K C -1.543 174.888 176.600 -0.281 0.000 0.980 331 K CA -0.702 55.437 56.287 -0.248 0.000 0.849 331 K CB 1.082 33.536 32.500 -0.077 0.000 1.098 331 K HN 0.776 nan 8.250 nan 0.000 0.445 332 Y N 2.905 123.251 120.300 0.077 0.000 2.327 332 Y HA 0.193 4.743 4.550 -0.000 0.000 0.336 332 Y C 0.349 176.253 175.900 0.008 0.000 1.035 332 Y CA -0.509 57.606 58.100 0.026 0.000 1.165 332 Y CB 1.012 39.485 38.460 0.022 0.000 1.181 332 Y HN 0.360 nan 8.280 nan 0.000 0.494 333 K N 4.352 124.822 120.400 0.116 0.000 2.527 333 K HA 0.435 4.755 4.320 -0.000 0.000 0.240 333 K C -1.208 175.428 176.600 0.060 0.000 0.989 333 K CA -0.599 55.724 56.287 0.060 0.000 0.985 333 K CB 1.057 33.569 32.500 0.019 0.000 1.221 333 K HN 0.626 nan 8.250 nan 0.000 0.458 334 V N 3.188 123.150 119.914 0.081 0.000 2.655 334 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 334 V C -0.459 175.727 176.094 0.153 0.000 1.044 334 V CA 0.282 62.656 62.300 0.123 0.000 1.095 334 V CB 1.001 32.937 31.823 0.188 0.000 0.952 334 V HN 0.762 nan 8.190 nan 0.000 0.485 335 D N 5.170 125.692 120.400 0.204 0.000 2.280 335 D HA 0.279 4.919 4.640 -0.000 0.000 0.236 335 D C -1.131 175.399 176.300 0.384 0.000 1.082 335 D CA -0.047 54.078 54.000 0.210 0.000 0.834 335 D CB 1.131 42.009 40.800 0.130 0.000 1.100 335 D HN 0.621 nan 8.370 nan 0.000 0.486 336 Y N 3.088 123.420 120.300 0.054 0.000 2.334 336 Y HA 0.288 4.838 4.550 -0.000 0.000 0.328 336 Y C -1.350 174.489 175.900 -0.102 0.000 1.130 336 Y CA -2.476 55.592 58.100 -0.055 0.000 1.163 336 Y CB 0.647 39.062 38.460 -0.075 0.000 1.207 336 Y HN 0.211 nan 8.280 nan 0.000 0.471 337 P HA 0.273 nan 4.420 nan 0.000 0.275 337 P C 0.335 177.596 177.300 -0.065 0.000 1.228 337 P CA -0.102 62.943 63.100 -0.091 0.000 0.786 337 P CB 1.457 33.046 31.700 -0.187 0.000 0.927 338 I N 0.273 120.825 120.570 -0.031 0.000 2.274 338 I HA -0.058 4.111 4.170 -0.000 0.000 0.163 338 I C 1.396 177.488 176.117 -0.042 0.000 1.429 338 I CA -0.171 61.117 61.300 -0.019 0.000 0.542 338 I CB -0.777 37.217 38.000 -0.010 0.000 1.906 338 I HN 0.399 nan 8.210 nan 0.000 1.110 339 S N 1.363 117.044 115.700 -0.030 0.000 2.642 339 S HA 0.088 4.558 4.470 -0.000 0.000 0.308 339 S C -0.503 174.065 174.600 -0.053 0.000 1.255 339 S CA -0.347 57.831 58.200 -0.036 0.000 1.057 339 S CB -0.711 62.475 63.200 -0.023 0.000 0.785 339 S HN 0.313 nan 8.310 nan 0.000 0.500 340 L N 3.777 124.960 121.223 -0.066 0.000 2.331 340 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 340 L C 0.358 177.198 176.870 -0.050 0.000 1.022 340 L CA -1.273 53.522 54.840 -0.076 0.000 0.812 340 L CB 0.806 42.793 42.059 -0.120 0.000 1.257 340 L HN 0.666 nan 8.230 nan 0.000 0.435 341 N N -0.110 118.565 118.700 -0.042 0.000 2.255 341 N HA 0.033 4.773 4.740 -0.000 0.000 0.253 341 N C 0.233 175.728 175.510 -0.024 0.000 1.313 341 N CA 0.041 53.074 53.050 -0.027 0.000 0.912 341 N CB 0.140 38.615 38.487 -0.021 0.000 1.145 341 N HN 0.711 nan 8.380 nan 0.000 0.511 342 D N -0.718 119.672 120.400 -0.016 0.000 2.084 342 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 342 D C 1.833 178.126 176.300 -0.011 0.000 0.990 342 D CA 1.955 55.947 54.000 -0.013 0.000 0.826 342 D CB -0.741 40.054 40.800 -0.009 0.000 0.971 342 D HN 0.666 nan 8.370 nan 0.000 0.453 343 A N 1.338 124.153 122.820 -0.009 0.000 1.859 343 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 343 A C 2.196 179.776 177.584 -0.007 0.000 1.209 343 A CA 2.319 54.353 52.037 -0.005 0.000 0.639 343 A CB -1.116 17.883 19.000 -0.003 0.000 0.835 343 A HN 0.198 nan 8.150 nan 0.000 0.450 344 Q N -0.467 119.325 119.800 -0.014 0.000 2.007 344 Q HA -0.307 4.033 4.340 -0.000 0.000 0.214 344 Q C 2.160 178.147 176.000 -0.021 0.000 1.031 344 Q CA 2.862 58.652 55.803 -0.022 0.000 0.886 344 Q CB -0.295 28.413 28.738 -0.049 0.000 0.992 344 Q HN 0.729 nan 8.270 nan 0.000 0.415 345 K N -0.025 120.358 120.400 -0.028 0.000 2.020 345 K HA -0.224 4.095 4.320 -0.000 0.000 0.212 345 K C 2.148 178.742 176.600 -0.009 0.000 1.050 345 K CA 1.762 58.035 56.287 -0.023 0.000 0.929 345 K CB -0.345 32.142 32.500 -0.022 0.000 0.714 345 K HN 0.178 nan 8.250 nan 0.000 0.443 346 R N 0.623 121.119 120.500 -0.006 0.000 2.113 346 R HA -0.187 4.153 4.340 -0.000 0.000 0.244 346 R C 2.531 178.833 176.300 0.003 0.000 1.142 346 R CA 1.542 57.641 56.100 -0.001 0.000 0.953 346 R CB -0.680 29.619 30.300 -0.001 0.000 0.860 346 R HN 0.293 nan 8.270 nan 0.000 0.438 347 A N 1.557 124.380 122.820 0.005 0.000 1.940 347 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 347 A C 1.584 179.178 177.584 0.017 0.000 1.176 347 A CA 0.716 52.760 52.037 0.012 0.000 0.631 347 A CB -0.514 18.496 19.000 0.017 0.000 0.814 347 A HN 0.359 nan 8.150 nan 0.000 0.446 348 I N 1.433 122.013 120.570 0.016 0.000 2.800 348 I HA 0.015 4.185 4.170 -0.000 0.000 0.309 348 I C -1.036 175.092 176.117 0.018 0.000 1.182 348 I CA 0.227 61.541 61.300 0.023 0.000 1.794 348 I CB -0.691 37.319 38.000 0.017 0.000 1.548 348 I HN 0.312 nan 8.210 nan 0.000 0.850 349 D N 0.000 120.411 120.400 0.018 0.000 6.856 349 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 349 D CA 0.000 54.008 54.000 0.014 0.000 0.868 349 D CB 0.000 40.806 40.800 0.010 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683