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 2i1a_1_C DATA FIRST_RESID 199 DATA SEQUENCE TQVPMLYINI EINNYPVKAF VDTGAQTTIM STRLAKKTGL SRMIDXXXXX DATA SEQUENCE XXXXXXXXXX IGRIHQAQVK IETQYIPCSF TVLDTDIDVL IGLDMLKRHL DATA SEQUENCE ACVDLKENVL RIAEVETSFL SEAEIPK 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 199 T HA 0.000 nan 4.350 nan 0.000 0.228 199 T C 0.000 174.704 174.700 0.007 0.000 1.109 199 T CA 0.000 62.104 62.100 0.006 0.000 1.349 199 T CB 0.000 68.871 68.868 0.005 0.000 0.612 200 Q N 0.714 120.521 119.800 0.010 0.000 2.395 200 Q HA 0.439 4.778 4.340 -0.001 0.000 0.271 200 Q C 0.348 176.356 176.000 0.014 0.000 1.026 200 Q CA -0.130 55.682 55.803 0.014 0.000 0.900 200 Q CB 1.325 30.075 28.738 0.020 0.000 1.266 200 Q HN 0.415 nan 8.270 nan 0.000 0.430 201 V N 4.116 124.038 119.914 0.013 0.000 2.532 201 V HA 0.324 4.443 4.120 -0.001 0.000 0.295 201 V C -1.809 174.298 176.094 0.022 0.000 1.041 201 V CA -1.517 60.789 62.300 0.009 0.000 0.926 201 V CB 1.528 33.346 31.823 -0.008 0.000 0.992 201 V HN 0.770 nan 8.190 nan 0.000 0.457 202 P HA 0.224 nan 4.420 nan 0.000 0.271 202 P C -0.491 176.842 177.300 0.054 0.000 1.216 202 P CA -0.413 62.724 63.100 0.063 0.000 0.776 202 P CB 0.602 32.340 31.700 0.063 0.000 0.881 203 M N 1.621 121.304 119.600 0.137 0.000 2.103 203 M HA 0.214 4.693 4.480 -0.001 0.000 0.291 203 M C 0.652 176.930 176.300 -0.037 0.000 1.216 203 M CA -0.519 54.823 55.300 0.071 0.000 1.132 203 M CB -0.592 32.179 32.600 0.286 0.000 1.396 203 M HN 0.254 nan 8.290 nan 0.000 0.479 204 L N 1.189 122.193 121.223 -0.366 0.000 2.281 204 L HA 0.289 4.629 4.340 -0.001 0.000 0.285 204 L C -1.167 175.485 176.870 -0.363 0.000 1.074 204 L CA -0.124 54.429 54.840 -0.479 0.000 0.817 204 L CB -0.132 41.472 42.059 -0.759 0.000 1.168 204 L HN 0.475 nan 8.230 nan 0.000 0.434 205 Y N 3.567 123.922 120.300 0.092 0.000 2.562 205 Y HA 0.672 5.223 4.550 0.001 0.000 0.345 205 Y C -0.020 176.030 175.900 0.249 0.000 1.045 205 Y CA -0.882 57.323 58.100 0.174 0.000 1.028 205 Y CB 2.373 40.929 38.460 0.160 0.000 1.297 205 Y HN 0.412 nan 8.280 nan 0.000 0.463 206 I N -1.020 119.755 120.570 0.341 0.000 2.994 206 I HA 0.615 4.785 4.170 -0.001 0.000 0.306 206 I C -1.389 174.818 176.117 0.149 0.000 1.195 206 I CA -1.177 60.235 61.300 0.187 0.000 1.001 206 I CB 2.316 40.362 38.000 0.077 0.000 1.244 206 I HN 0.390 nan 8.210 nan 0.000 0.437 207 N N 4.638 123.385 118.700 0.079 0.000 2.472 207 N HA 0.640 5.380 4.740 -0.001 0.000 0.277 207 N C -0.711 174.820 175.510 0.034 0.000 1.081 207 N CA -0.136 52.949 53.050 0.058 0.000 0.973 207 N CB 1.643 40.146 38.487 0.027 0.000 1.105 207 N HN 0.714 nan 8.380 nan 0.000 0.470 208 I N -2.376 118.222 120.570 0.047 0.000 3.174 208 I HA 0.599 4.769 4.170 -0.001 0.000 0.313 208 I C -0.656 175.478 176.117 0.030 0.000 1.155 208 I CA -0.892 60.425 61.300 0.028 0.000 0.977 208 I CB 2.745 40.782 38.000 0.061 0.000 1.248 208 I HN 0.241 nan 8.210 nan 0.000 0.453 209 E N 3.307 123.512 120.200 0.009 0.000 2.241 209 E HA 0.606 4.955 4.350 -0.001 0.000 0.263 209 E C -1.842 174.789 176.600 0.052 0.000 0.882 209 E CA -0.681 55.735 56.400 0.026 0.000 0.769 209 E CB 2.389 32.079 29.700 -0.016 0.000 1.185 209 E HN 0.653 nan 8.360 nan 0.000 0.415 210 I N 4.036 124.663 120.570 0.093 0.000 2.447 210 I HA 0.258 4.428 4.170 -0.001 0.000 0.287 210 I C -0.310 175.907 176.117 0.167 0.000 1.023 210 I CA -0.839 60.519 61.300 0.096 0.000 1.083 210 I CB 1.543 39.552 38.000 0.015 0.000 1.245 210 I HN 0.608 nan 8.210 nan 0.000 0.434 211 N N 3.922 122.718 118.700 0.160 0.000 2.725 211 N HA -0.267 4.473 4.740 -0.001 0.000 0.249 211 N C 0.419 176.018 175.510 0.148 0.000 1.103 211 N CA 1.225 54.385 53.050 0.184 0.000 0.707 211 N CB -1.246 37.382 38.487 0.236 0.000 1.043 211 N HN 0.874 nan 8.380 nan 0.000 0.553 212 N N -2.826 115.924 118.700 0.083 0.000 2.850 212 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 212 N C -1.405 174.013 175.510 -0.153 0.000 1.060 212 N CA 1.113 54.137 53.050 -0.043 0.000 0.825 212 N CB -1.351 37.068 38.487 -0.113 0.000 1.132 212 N HN 0.575 nan 8.380 nan 0.000 0.564 213 Y N 0.162 120.468 120.300 0.009 0.000 2.328 213 Y HA 0.468 5.017 4.550 -0.002 0.000 0.337 213 Y C -1.876 174.025 175.900 0.001 0.000 1.008 213 Y CA -2.029 56.072 58.100 0.001 0.000 1.129 213 Y CB 1.380 39.835 38.460 -0.008 0.000 1.185 213 Y HN -0.014 nan 8.280 nan 0.000 0.476 214 P HA 0.143 nan 4.420 nan 0.000 0.271 214 P C -1.119 176.237 177.300 0.094 0.000 1.220 214 P CA 0.055 63.203 63.100 0.082 0.000 0.768 214 P CB 0.852 32.583 31.700 0.051 0.000 0.848 215 V N 4.322 124.285 119.914 0.081 0.000 2.808 215 V HA 0.307 4.426 4.120 -0.001 0.000 0.308 215 V C -0.211 175.946 176.094 0.105 0.000 1.099 215 V CA -0.763 61.589 62.300 0.087 0.000 0.920 215 V CB 2.427 34.302 31.823 0.087 0.000 1.014 215 V HN 0.368 nan 8.190 nan 0.000 0.425 216 K N 3.242 123.717 120.400 0.125 0.000 2.292 216 K HA 0.745 5.064 4.320 -0.001 0.000 0.270 216 K C -0.186 176.611 176.600 0.327 0.000 1.062 216 K CA -0.166 56.234 56.287 0.190 0.000 0.916 216 K CB 1.716 34.271 32.500 0.093 0.000 1.166 216 K HN 0.814 nan 8.250 nan 0.000 0.458 217 A N 3.398 126.410 122.820 0.320 0.000 2.301 217 A HA 0.385 4.704 4.320 -0.001 0.000 0.312 217 A C -0.904 176.843 177.584 0.271 0.000 1.182 217 A CA -0.583 51.633 52.037 0.298 0.000 0.826 217 A CB 0.222 19.342 19.000 0.201 0.000 1.134 217 A HN 0.705 nan 8.150 nan 0.000 0.501 218 F N 3.299 123.218 119.950 -0.052 0.000 2.427 218 F HA 0.474 5.000 4.527 -0.001 0.000 0.352 218 F C -0.123 175.554 175.800 -0.205 0.000 1.100 218 F CA -0.196 57.535 58.000 -0.449 0.000 1.191 218 F CB 1.095 39.868 39.000 -0.378 0.000 1.128 218 F HN 0.280 nan 8.300 nan 0.000 0.533 219 V N 5.850 125.325 119.914 -0.731 0.000 2.350 219 V HA 0.251 4.370 4.120 -0.001 0.000 0.276 219 V C -0.800 174.906 176.094 -0.647 0.000 1.028 219 V CA -0.516 61.517 62.300 -0.445 0.000 0.860 219 V CB 1.123 32.832 31.823 -0.190 0.000 0.990 219 V HN 0.651 nan 8.190 nan 0.000 0.453 220 D N 3.282 123.482 120.400 -0.334 0.000 2.358 220 D HA 0.182 4.822 4.640 -0.001 0.000 0.253 220 D C 1.164 177.413 176.300 -0.085 0.000 1.288 220 D CA -0.101 53.770 54.000 -0.216 0.000 0.950 220 D CB 1.939 42.746 40.800 0.011 0.000 1.197 220 D HN 0.599 nan 8.370 nan 0.000 0.550 221 T N -0.283 114.216 114.554 -0.091 0.000 3.051 221 T HA 0.036 4.385 4.350 -0.001 0.000 0.269 221 T C 1.712 176.396 174.700 -0.027 0.000 1.127 221 T CA 0.765 62.836 62.100 -0.049 0.000 1.107 221 T CB 0.057 68.897 68.868 -0.048 0.000 0.898 221 T HN 0.294 nan 8.240 nan 0.000 0.517 222 G N 0.695 109.483 108.800 -0.019 0.000 2.712 222 G HA2 0.469 4.428 3.960 -0.001 0.000 0.212 222 G HA3 0.469 4.428 3.960 -0.001 0.000 0.212 222 G C 0.509 175.418 174.900 0.015 0.000 1.142 222 G CA 0.077 45.178 45.100 0.002 0.000 0.789 222 G HN 0.831 nan 8.290 nan 0.000 0.535 223 A N -0.337 122.495 122.820 0.020 0.000 2.306 223 A HA 0.621 4.940 4.320 -0.001 0.000 0.314 223 A C 0.822 178.411 177.584 0.009 0.000 1.164 223 A CA -0.407 51.646 52.037 0.026 0.000 0.822 223 A CB 1.368 20.398 19.000 0.051 0.000 1.130 223 A HN 0.209 nan 8.150 nan 0.000 0.496 224 Q N 0.803 120.607 119.800 0.007 0.000 2.297 224 Q HA 0.055 4.395 4.340 -0.001 0.000 0.203 224 Q C -0.205 175.790 176.000 -0.007 0.000 0.931 224 Q CA 1.143 56.945 55.803 -0.002 0.000 0.885 224 Q CB 0.366 29.104 28.738 -0.000 0.000 0.991 224 Q HN 0.764 nan 8.270 nan 0.000 0.498 225 T N 0.666 115.219 114.554 -0.002 0.000 2.829 225 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 225 T C -0.734 173.960 174.700 -0.010 0.000 0.999 225 T CA -0.558 61.536 62.100 -0.010 0.000 0.983 225 T CB 1.806 70.674 68.868 0.000 0.000 0.968 225 T HN -0.082 nan 8.240 nan 0.000 0.446 226 T N 3.657 118.180 114.554 -0.052 0.000 2.851 226 T HA 0.476 4.826 4.350 -0.001 0.000 0.298 226 T C 0.138 174.842 174.700 0.007 0.000 0.977 226 T CA -0.129 61.928 62.100 -0.072 0.000 1.126 226 T CB -0.077 68.641 68.868 -0.250 0.000 0.916 226 T HN 0.369 nan 8.240 nan 0.000 0.529 227 I N 3.191 123.831 120.570 0.116 0.000 2.646 227 I HA 0.544 4.714 4.170 -0.001 0.000 0.299 227 I C -0.196 176.101 176.117 0.299 0.000 1.036 227 I CA -0.849 60.563 61.300 0.188 0.000 1.074 227 I CB 2.082 40.146 38.000 0.106 0.000 1.258 227 I HN 0.420 nan 8.210 nan 0.000 0.430 228 M N 4.491 124.240 119.600 0.249 0.000 2.395 228 M HA 0.436 4.915 4.480 -0.001 0.000 0.307 228 M C -0.304 176.014 176.300 0.029 0.000 1.091 228 M CA -0.502 54.861 55.300 0.106 0.000 0.919 228 M CB 1.952 34.490 32.600 -0.103 0.000 1.662 228 M HN 0.730 nan 8.290 nan 0.000 0.440 229 S N 2.511 118.211 115.700 -0.001 0.000 2.572 229 S HA 0.141 4.611 4.470 -0.001 0.000 0.279 229 S C 0.719 175.295 174.600 -0.040 0.000 1.341 229 S CA -0.195 57.996 58.200 -0.015 0.000 1.043 229 S CB 0.991 64.180 63.200 -0.018 0.000 0.887 229 S HN 0.820 nan 8.310 nan 0.000 0.516 230 T N 1.887 116.422 114.554 -0.032 0.000 2.759 230 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 230 T C 1.882 176.548 174.700 -0.057 0.000 1.042 230 T CA 1.730 63.806 62.100 -0.040 0.000 1.140 230 T CB -0.388 68.463 68.868 -0.028 0.000 0.864 230 T HN 0.758 nan 8.240 nan 0.000 0.455 231 R N 0.381 120.848 120.500 -0.055 0.000 2.080 231 R HA -0.083 4.256 4.340 -0.001 0.000 0.236 231 R C 2.387 178.625 176.300 -0.104 0.000 1.137 231 R CA 1.410 57.469 56.100 -0.068 0.000 0.943 231 R CB -0.553 29.714 30.300 -0.054 0.000 0.846 231 R HN 0.301 nan 8.270 nan 0.000 0.431 232 L N 0.834 121.990 121.223 -0.111 0.000 2.046 232 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 232 L C 2.300 179.054 176.870 -0.193 0.000 1.077 232 L CA 2.108 56.850 54.840 -0.163 0.000 0.747 232 L CB -0.674 41.302 42.059 -0.138 0.000 0.896 232 L HN 0.312 nan 8.230 nan 0.000 0.432 233 A N -1.001 121.725 122.820 -0.155 0.000 2.024 233 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 233 A C 2.294 179.801 177.584 -0.128 0.000 1.164 233 A CA 1.921 53.868 52.037 -0.149 0.000 0.643 233 A CB -0.430 18.502 19.000 -0.112 0.000 0.806 233 A HN 0.550 nan 8.150 nan 0.000 0.451 234 K N -0.822 119.504 120.400 -0.123 0.000 2.308 234 K HA 0.028 4.347 4.320 -0.001 0.000 0.197 234 K C 2.034 178.551 176.600 -0.139 0.000 1.049 234 K CA 0.895 57.120 56.287 -0.103 0.000 0.991 234 K CB 0.065 32.520 32.500 -0.075 0.000 0.836 234 K HN 0.520 nan 8.250 nan 0.000 0.500 235 K N 1.393 121.666 120.400 -0.213 0.000 2.217 235 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 235 K C 1.759 178.047 176.600 -0.520 0.000 1.051 235 K CA 1.770 57.864 56.287 -0.322 0.000 0.952 235 K CB 0.099 32.367 32.500 -0.387 0.000 0.736 235 K HN 0.106 nan 8.250 nan 0.000 0.453 236 T N -3.992 110.294 114.554 -0.446 0.000 3.051 236 T HA 0.219 4.568 4.350 -0.001 0.000 0.255 236 T C 1.373 176.032 174.700 -0.068 0.000 1.085 236 T CA 0.558 62.466 62.100 -0.320 0.000 1.109 236 T CB 0.292 69.028 68.868 -0.221 0.000 0.921 236 T HN 0.382 nan 8.240 nan 0.000 0.488 237 G N 1.115 109.863 108.800 -0.086 0.000 2.141 237 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.231 237 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.231 237 G C 0.634 175.514 174.900 -0.032 0.000 0.984 237 G CA 0.255 45.335 45.100 -0.033 0.000 0.660 237 G HN 0.524 nan 8.290 nan 0.000 0.525 238 L N 0.727 121.913 121.223 -0.061 0.000 2.478 238 L HA 0.027 4.367 4.340 -0.001 0.000 0.223 238 L C 2.770 179.611 176.870 -0.048 0.000 1.140 238 L CA 1.122 55.927 54.840 -0.057 0.000 0.842 238 L CB -0.338 41.656 42.059 -0.108 0.000 0.953 238 L HN 0.319 nan 8.230 nan 0.000 0.452 239 S N 0.857 116.525 115.700 -0.052 0.000 2.365 239 S HA -0.242 4.227 4.470 -0.001 0.000 0.225 239 S C 1.905 176.494 174.600 -0.019 0.000 1.039 239 S CA 1.827 60.004 58.200 -0.038 0.000 1.033 239 S CB -0.328 62.849 63.200 -0.039 0.000 0.887 239 S HN 0.556 nan 8.310 nan 0.000 0.447 240 R N 0.941 121.434 120.500 -0.013 0.000 2.303 240 R HA 0.079 4.418 4.340 -0.001 0.000 0.225 240 R C 2.025 178.329 176.300 0.008 0.000 1.114 240 R CA 1.289 57.388 56.100 -0.001 0.000 1.007 240 R CB -0.428 29.873 30.300 0.002 0.000 0.861 240 R HN 0.396 nan 8.270 nan 0.000 0.471 241 M N 1.018 120.621 119.600 0.006 0.000 2.514 241 M HA 0.199 4.678 4.480 -0.001 0.000 0.258 241 M C 0.089 176.403 176.300 0.024 0.000 1.119 241 M CA 0.325 55.637 55.300 0.021 0.000 1.111 241 M CB 0.413 33.026 32.600 0.021 0.000 1.390 241 M HN 0.058 nan 8.290 nan 0.000 0.475 242 I N 2.337 122.912 120.570 0.007 0.000 2.662 242 I HA -0.103 4.066 4.170 -0.001 0.000 0.285 242 I C 0.418 176.547 176.117 0.020 0.000 1.161 242 I CA -0.190 61.112 61.300 0.002 0.000 1.415 242 I CB -0.013 37.982 38.000 -0.008 0.000 1.385 242 I HN 0.207 nan 8.210 nan 0.000 0.552 260 G N 0.958 109.757 108.800 -0.002 0.000 2.312 260 G HA2 0.671 4.630 3.960 -0.001 0.000 0.322 260 G HA3 0.671 4.630 3.960 -0.001 0.000 0.322 260 G C -1.376 173.511 174.900 -0.021 0.000 1.645 260 G CA -0.291 44.803 45.100 -0.010 0.000 0.919 260 G HN 1.935 nan 8.290 nan 0.000 0.699 261 R N 1.272 121.739 120.500 -0.054 0.000 2.533 261 R HA 0.727 5.067 4.340 -0.001 0.000 0.288 261 R C -1.172 175.009 176.300 -0.200 0.000 1.039 261 R CA -0.967 55.051 56.100 -0.136 0.000 0.909 261 R CB 1.100 31.279 30.300 -0.202 0.000 1.195 261 R HN 0.547 nan 8.270 nan 0.000 0.438 262 I N 5.941 126.429 120.570 -0.137 0.000 2.405 262 I HA 0.243 4.412 4.170 -0.001 0.000 0.280 262 I C 0.842 176.927 176.117 -0.053 0.000 1.027 262 I CA -0.740 60.529 61.300 -0.052 0.000 1.161 262 I CB 1.377 39.429 38.000 0.087 0.000 1.300 262 I HN 0.696 nan 8.210 nan 0.000 0.463 263 H N 3.858 122.988 119.070 0.098 0.000 2.321 263 H HA 0.050 4.606 4.556 -0.001 0.000 0.300 263 H C 0.189 175.574 175.328 0.094 0.000 1.087 263 H CA 1.112 57.207 56.048 0.079 0.000 1.319 263 H CB 0.415 30.209 29.762 0.052 0.000 1.379 263 H HN 0.497 nan 8.280 nan 0.000 0.501 264 Q N -0.176 119.754 119.800 0.217 0.000 2.275 264 Q HA 0.643 4.982 4.340 -0.001 0.000 0.266 264 Q C -1.158 174.944 176.000 0.170 0.000 1.002 264 Q CA -0.466 55.443 55.803 0.177 0.000 0.761 264 Q CB 2.784 31.606 28.738 0.140 0.000 1.255 264 Q HN 0.258 nan 8.270 nan 0.000 0.446 265 A N 2.755 125.702 122.820 0.211 0.000 2.455 265 A HA 0.572 4.892 4.320 -0.001 0.000 0.300 265 A C -0.785 176.930 177.584 0.219 0.000 1.040 265 A CA -0.662 51.493 52.037 0.197 0.000 0.697 265 A CB 1.459 20.580 19.000 0.202 0.000 1.265 265 A HN 0.616 nan 8.150 nan 0.000 0.407 266 Q N 0.529 120.435 119.800 0.176 0.000 2.293 266 Q HA 0.540 4.880 4.340 -0.001 0.000 0.251 266 Q C -0.782 175.342 176.000 0.208 0.000 0.930 266 Q CA -0.346 55.575 55.803 0.198 0.000 0.893 266 Q CB 1.801 30.667 28.738 0.214 0.000 1.215 266 Q HN 0.482 nan 8.270 nan 0.000 0.425 267 V N 2.406 122.425 119.914 0.175 0.000 2.656 267 V HA 0.321 4.440 4.120 -0.001 0.000 0.307 267 V C -0.497 175.593 176.094 -0.007 0.000 1.051 267 V CA -0.850 61.523 62.300 0.121 0.000 0.893 267 V CB 1.937 33.854 31.823 0.156 0.000 0.999 267 V HN 0.615 nan 8.190 nan 0.000 0.426 268 K N 4.991 125.328 120.400 -0.106 0.000 2.240 268 K HA 0.656 4.976 4.320 -0.001 0.000 0.271 268 K C -1.314 175.153 176.600 -0.221 0.000 1.018 268 K CA -0.444 55.623 56.287 -0.368 0.000 0.874 268 K CB 0.862 33.005 32.500 -0.595 0.000 1.098 268 K HN 0.648 nan 8.250 nan 0.000 0.458 269 I N 5.432 125.873 120.570 -0.216 0.000 2.410 269 I HA 0.132 4.302 4.170 -0.001 0.000 0.286 269 I C 0.203 176.230 176.117 -0.150 0.000 1.009 269 I CA -0.557 60.658 61.300 -0.142 0.000 1.111 269 I CB 1.535 39.465 38.000 -0.115 0.000 1.262 269 I HN 0.865 nan 8.210 nan 0.000 0.443 270 E N 2.577 122.701 120.200 -0.126 0.000 3.211 270 E HA -0.317 4.033 4.350 -0.001 0.000 0.393 270 E C 1.198 177.718 176.600 -0.132 0.000 1.515 270 E CA 2.274 58.610 56.400 -0.106 0.000 1.385 270 E CB -0.981 28.667 29.700 -0.087 0.000 1.616 270 E HN 0.811 nan 8.360 nan 0.000 0.489 271 T N -0.751 113.740 114.554 -0.105 0.000 3.086 271 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 271 T C 0.883 175.526 174.700 -0.094 0.000 1.074 271 T CA 0.918 62.966 62.100 -0.087 0.000 0.988 271 T CB 0.460 69.310 68.868 -0.029 0.000 0.988 271 T HN 0.330 nan 8.240 nan 0.000 0.530 272 Q N 0.111 119.830 119.800 -0.135 0.000 2.306 272 Q HA 0.440 4.779 4.340 -0.001 0.000 0.265 272 Q C -1.720 174.165 176.000 -0.192 0.000 1.022 272 Q CA -1.081 54.675 55.803 -0.079 0.000 0.853 272 Q CB 1.198 29.915 28.738 -0.035 0.000 1.327 272 Q HN 0.447 nan 8.270 nan 0.000 0.449 273 Y N 3.814 124.105 120.300 -0.014 0.000 2.353 273 Y HA 0.353 4.903 4.550 -0.001 0.000 0.340 273 Y C 0.025 175.915 175.900 -0.018 0.000 0.972 273 Y CA -0.724 57.372 58.100 -0.007 0.000 1.157 273 Y CB 0.829 39.294 38.460 0.009 0.000 1.157 273 Y HN 0.462 nan 8.280 nan 0.000 0.495 274 I N 3.052 123.648 120.570 0.043 0.000 2.474 274 I HA 0.654 4.823 4.170 -0.001 0.000 0.294 274 I C -2.859 173.280 176.117 0.037 0.000 1.005 274 I CA -2.883 58.397 61.300 -0.034 0.000 1.113 274 I CB 2.497 40.305 38.000 -0.320 0.000 1.289 274 I HN 0.259 nan 8.210 nan 0.000 0.436 275 P HA 0.229 nan 4.420 nan 0.000 0.282 275 P C -0.884 176.561 177.300 0.242 0.000 1.274 275 P CA -0.012 63.196 63.100 0.179 0.000 0.770 275 P CB 0.898 32.698 31.700 0.168 0.000 0.867 276 C N 2.187 121.609 119.300 0.203 0.000 2.889 276 C HA 0.579 5.038 4.460 -0.001 0.000 0.307 276 C C 0.336 175.347 174.990 0.035 0.000 1.251 276 C CA -0.240 58.837 59.018 0.098 0.000 1.593 276 C CB 2.086 29.787 27.740 -0.064 0.000 2.104 276 C HN 0.483 nan 8.230 nan 0.000 0.476 277 S N 0.434 116.046 115.700 -0.146 0.000 2.509 277 S HA 0.845 5.315 4.470 -0.001 0.000 0.297 277 S C -1.160 173.232 174.600 -0.347 0.000 1.118 277 S CA -0.246 57.905 58.200 -0.081 0.000 1.074 277 S CB 0.603 63.787 63.200 -0.027 0.000 1.038 277 S HN 0.496 nan 8.310 nan 0.000 0.498 278 F N 0.399 120.342 119.950 -0.012 0.000 2.588 278 F HA 0.478 5.005 4.527 -0.001 0.000 0.314 278 F C 0.470 176.242 175.800 -0.046 0.000 1.069 278 F CA -0.679 57.312 58.000 -0.015 0.000 0.931 278 F CB 2.100 41.096 39.000 -0.006 0.000 1.260 278 F HN 0.284 nan 8.300 nan 0.000 0.465 279 T N 2.400 117.053 114.554 0.165 0.000 2.772 279 T HA 0.502 4.851 4.350 -0.001 0.000 0.288 279 T C -0.783 173.974 174.700 0.095 0.000 0.994 279 T CA -0.504 61.642 62.100 0.076 0.000 0.951 279 T CB 1.024 69.916 68.868 0.040 0.000 0.933 279 T HN 0.261 nan 8.240 nan 0.000 0.447 280 V N 6.383 126.330 119.914 0.054 0.000 2.406 280 V HA 0.533 4.653 4.120 -0.001 0.000 0.272 280 V C -0.078 176.026 176.094 0.017 0.000 1.043 280 V CA -0.436 61.883 62.300 0.031 0.000 0.915 280 V CB 0.538 32.361 31.823 0.000 0.000 0.988 280 V HN 0.694 nan 8.190 nan 0.000 0.466 281 L N 2.885 124.118 121.223 0.017 0.000 2.415 281 L HA 0.525 4.865 4.340 -0.001 0.000 0.256 281 L C -0.312 176.559 176.870 0.001 0.000 1.010 281 L CA -0.753 54.092 54.840 0.009 0.000 0.826 281 L CB 2.404 44.471 42.059 0.014 0.000 1.405 281 L HN 0.430 nan 8.230 nan 0.000 0.410 282 D N 1.829 122.226 120.400 -0.004 0.000 2.498 282 D HA 0.086 4.725 4.640 -0.001 0.000 0.229 282 D C -0.480 175.815 176.300 -0.009 0.000 1.188 282 D CA 0.463 54.457 54.000 -0.009 0.000 1.028 282 D CB 0.504 41.299 40.800 -0.010 0.000 1.087 282 D HN 0.486 nan 8.370 nan 0.000 0.510 283 T N 0.974 115.523 114.554 -0.008 0.000 2.926 283 T HA 0.213 4.563 4.350 -0.001 0.000 0.289 283 T C 0.514 175.206 174.700 -0.013 0.000 1.054 283 T CA -0.717 61.377 62.100 -0.011 0.000 1.015 283 T CB 1.377 70.241 68.868 -0.006 0.000 1.167 283 T HN 0.068 nan 8.240 nan 0.000 0.526 284 D N 1.437 121.826 120.400 -0.018 0.000 2.339 284 D HA 0.217 4.856 4.640 -0.001 0.000 0.217 284 D C 0.202 176.496 176.300 -0.011 0.000 1.050 284 D CA 0.380 54.370 54.000 -0.017 0.000 0.856 284 D CB 0.370 41.157 40.800 -0.022 0.000 0.922 284 D HN 0.462 nan 8.370 nan 0.000 0.518 285 I N 1.448 122.014 120.570 -0.008 0.000 2.339 285 I HA 0.044 4.213 4.170 -0.001 0.000 0.290 285 I C 0.981 177.122 176.117 0.040 0.000 0.994 285 I CA -0.629 60.681 61.300 0.016 0.000 1.191 285 I CB 1.904 39.893 38.000 -0.018 0.000 1.343 285 I HN -0.370 nan 8.210 nan 0.000 0.458 286 D N 4.497 124.931 120.400 0.056 0.000 2.092 286 D HA -0.059 4.581 4.640 -0.001 0.000 0.193 286 D C 0.353 176.699 176.300 0.076 0.000 0.994 286 D CA 1.677 55.704 54.000 0.044 0.000 0.828 286 D CB 0.243 41.067 40.800 0.040 0.000 0.963 286 D HN 0.164 nan 8.370 nan 0.000 0.450 287 V N 0.651 120.648 119.914 0.139 0.000 2.686 287 V HA 0.336 4.455 4.120 -0.001 0.000 0.306 287 V C -0.746 175.483 176.094 0.224 0.000 1.065 287 V CA -0.861 61.563 62.300 0.207 0.000 0.894 287 V CB 2.711 34.682 31.823 0.247 0.000 1.004 287 V HN 0.006 nan 8.190 nan 0.000 0.424 288 L N 6.053 127.406 121.223 0.217 0.000 2.316 288 L HA 0.653 4.992 4.340 -0.001 0.000 0.280 288 L C -0.771 176.189 176.870 0.148 0.000 1.006 288 L CA -0.314 54.654 54.840 0.212 0.000 0.836 288 L CB 1.001 43.167 42.059 0.178 0.000 1.221 288 L HN 0.594 nan 8.230 nan 0.000 0.418 289 I N 5.331 125.968 120.570 0.110 0.000 2.337 289 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 289 I C 1.036 177.157 176.117 0.007 0.000 1.046 289 I CA 0.048 61.368 61.300 0.033 0.000 1.324 289 I CB 0.968 38.983 38.000 0.025 0.000 1.409 289 I HN 0.705 nan 8.210 nan 0.000 0.494 290 G N 4.503 113.297 108.800 -0.011 0.000 2.552 290 G HA2 0.350 4.309 3.960 -0.001 0.000 0.318 290 G HA3 0.350 4.309 3.960 -0.001 0.000 0.318 290 G C 0.488 175.375 174.900 -0.022 0.000 1.240 290 G CA -0.633 44.460 45.100 -0.011 0.000 1.002 290 G HN 0.527 nan 8.290 nan 0.000 0.493 291 L N 0.318 121.530 121.223 -0.019 0.000 2.127 291 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 291 L C 2.625 179.480 176.870 -0.026 0.000 1.089 291 L CA 2.514 57.342 54.840 -0.020 0.000 0.757 291 L CB -0.567 41.482 42.059 -0.017 0.000 0.899 291 L HN 0.728 nan 8.230 nan 0.000 0.434 292 D N -1.206 119.175 120.400 -0.033 0.000 2.104 292 D HA -0.278 4.361 4.640 -0.001 0.000 0.194 292 D C 1.854 178.121 176.300 -0.056 0.000 0.994 292 D CA 1.715 55.688 54.000 -0.044 0.000 0.830 292 D CB -0.491 40.280 40.800 -0.048 0.000 0.959 292 D HN 0.252 nan 8.370 nan 0.000 0.452 293 M N -0.039 119.531 119.600 -0.049 0.000 2.236 293 M HA 0.135 4.614 4.480 -0.001 0.000 0.266 293 M C 2.574 178.896 176.300 0.037 0.000 1.070 293 M CA 0.493 55.788 55.300 -0.008 0.000 1.137 293 M CB -0.834 31.764 32.600 -0.004 0.000 1.378 293 M HN 0.073 nan 8.290 nan 0.000 0.426 294 L N -0.192 121.040 121.223 0.014 0.000 2.042 294 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 294 L C 2.481 179.357 176.870 0.010 0.000 1.076 294 L CA 1.325 56.179 54.840 0.024 0.000 0.749 294 L CB -0.632 41.431 42.059 0.006 0.000 0.893 294 L HN 0.315 nan 8.230 nan 0.000 0.432 295 K N -0.360 120.029 120.400 -0.018 0.000 2.062 295 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 295 K C 2.251 178.810 176.600 -0.068 0.000 1.051 295 K CA 0.881 57.149 56.287 -0.032 0.000 0.941 295 K CB -0.111 32.368 32.500 -0.035 0.000 0.719 295 K HN 0.153 nan 8.250 nan 0.000 0.440 296 R N 0.570 120.996 120.500 -0.122 0.000 2.091 296 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 296 R C 1.136 177.221 176.300 -0.359 0.000 1.136 296 R CA 1.428 57.373 56.100 -0.258 0.000 0.959 296 R CB -0.010 30.075 30.300 -0.359 0.000 0.856 296 R HN 0.304 nan 8.270 nan 0.000 0.437 297 H N 0.822 119.880 119.070 -0.020 0.000 2.537 297 H HA 0.149 4.704 4.556 -0.001 0.000 0.295 297 H C -0.015 175.304 175.328 -0.014 0.000 1.054 297 H CA 0.162 56.201 56.048 -0.015 0.000 1.156 297 H CB -0.050 29.701 29.762 -0.017 0.000 1.468 297 H HN 0.162 nan 8.280 nan 0.000 0.551 298 L N 0.512 121.757 121.223 0.036 0.000 3.895 298 L HA -0.252 4.088 4.340 -0.001 0.000 0.511 298 L C 0.581 177.472 176.870 0.033 0.000 1.222 298 L CA 0.270 55.124 54.840 0.024 0.000 0.739 298 L CB -1.673 40.397 42.059 0.018 0.000 1.425 298 L HN 0.291 nan 8.230 nan 0.000 0.817 299 A N 0.312 123.153 122.820 0.035 0.000 2.252 299 A HA 0.711 5.030 4.320 -0.001 0.000 0.305 299 A C 0.059 177.654 177.584 0.018 0.000 1.097 299 A CA 0.158 52.211 52.037 0.027 0.000 0.849 299 A CB 1.689 20.708 19.000 0.032 0.000 1.142 299 A HN 0.588 nan 8.150 nan 0.000 0.499 300 C N 1.060 120.370 119.300 0.016 0.000 2.505 300 C HA 0.543 5.002 4.460 -0.001 0.000 0.342 300 C C -0.768 174.252 174.990 0.049 0.000 1.121 300 C CA -0.449 58.583 59.018 0.024 0.000 1.306 300 C CB -0.136 27.612 27.740 0.013 0.000 1.897 300 C HN 0.663 nan 8.230 nan 0.000 0.446 301 V N 6.199 126.162 119.914 0.082 0.000 2.338 301 V HA 0.214 4.333 4.120 -0.001 0.000 0.255 301 V C 0.328 176.518 176.094 0.161 0.000 1.082 301 V CA 0.422 62.830 62.300 0.181 0.000 0.951 301 V CB 0.497 32.393 31.823 0.122 0.000 1.102 301 V HN 0.835 nan 8.190 nan 0.000 0.489 302 D N 4.744 125.261 120.400 0.194 0.000 2.441 302 D HA 0.240 4.880 4.640 -0.001 0.000 0.221 302 D C 0.875 177.297 176.300 0.203 0.000 1.156 302 D CA -0.159 53.925 54.000 0.140 0.000 0.896 302 D CB 1.302 42.146 40.800 0.073 0.000 1.028 302 D HN 0.428 nan 8.370 nan 0.000 0.509 303 L N 3.052 124.348 121.223 0.122 0.000 2.492 303 L HA 0.020 4.359 4.340 -0.001 0.000 0.223 303 L C 2.321 179.231 176.870 0.067 0.000 1.132 303 L CA 0.323 55.212 54.840 0.082 0.000 0.850 303 L CB 0.045 42.102 42.059 -0.005 0.000 0.966 303 L HN 0.273 nan 8.230 nan 0.000 0.454 304 K N 0.821 121.256 120.400 0.058 0.000 2.031 304 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 304 K C 1.610 178.238 176.600 0.048 0.000 1.049 304 K CA 1.311 57.622 56.287 0.041 0.000 0.939 304 K CB 0.202 32.719 32.500 0.029 0.000 0.717 304 K HN 0.270 nan 8.250 nan 0.000 0.438 305 E N 0.137 120.372 120.200 0.057 0.000 2.474 305 E HA -0.000 4.349 4.350 -0.001 0.000 0.194 305 E C -0.437 176.210 176.600 0.078 0.000 1.041 305 E CA -0.175 56.254 56.400 0.048 0.000 0.874 305 E CB 0.192 29.906 29.700 0.024 0.000 0.914 305 E HN 0.310 nan 8.360 nan 0.000 0.498 306 N N 0.794 119.586 118.700 0.153 0.000 2.727 306 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 306 N C -1.508 174.128 175.510 0.210 0.000 1.040 306 N CA 0.020 53.252 53.050 0.304 0.000 0.712 306 N CB -0.501 38.109 38.487 0.205 0.000 0.912 306 N HN -0.021 nan 8.380 nan 0.000 0.545 307 V N 1.550 121.476 119.914 0.018 0.000 2.971 307 V HA 0.636 4.755 4.120 -0.001 0.000 0.309 307 V C -0.856 174.884 176.094 -0.589 0.000 1.130 307 V CA -0.916 61.163 62.300 -0.367 0.000 0.964 307 V CB 2.147 33.875 31.823 -0.158 0.000 1.029 307 V HN 0.246 nan 8.190 nan 0.000 0.427 308 L N 5.255 125.998 121.223 -0.800 0.000 2.307 308 L HA 0.693 5.032 4.340 -0.001 0.000 0.284 308 L C -0.300 176.425 176.870 -0.241 0.000 1.023 308 L CA 0.029 54.572 54.840 -0.496 0.000 0.810 308 L CB 1.420 43.167 42.059 -0.519 0.000 1.231 308 L HN 0.711 nan 8.230 nan 0.000 0.423 309 R N 5.429 125.858 120.500 -0.119 0.000 2.387 309 R HA 0.782 5.122 4.340 -0.001 0.000 0.314 309 R C -1.475 174.799 176.300 -0.044 0.000 0.958 309 R CA -0.535 55.521 56.100 -0.074 0.000 0.846 309 R CB 1.174 31.448 30.300 -0.043 0.000 1.147 309 R HN 0.846 nan 8.270 nan 0.000 0.447 310 I N 3.347 123.892 120.570 -0.042 0.000 2.743 310 I HA 0.476 4.645 4.170 -0.001 0.000 0.292 310 I C -0.344 175.763 176.117 -0.017 0.000 1.343 310 I CA 0.053 61.345 61.300 -0.013 0.000 1.038 310 I CB 1.801 39.785 38.000 -0.028 0.000 1.311 310 I HN 0.967 nan 8.210 nan 0.000 0.426 311 A N 5.598 128.439 122.820 0.036 0.000 5.585 311 A HA -0.285 4.034 4.320 -0.001 0.000 0.295 311 A C 0.377 177.969 177.584 0.013 0.000 1.985 311 A CA 1.438 53.499 52.037 0.039 0.000 0.716 311 A CB -1.201 17.777 19.000 -0.036 0.000 1.237 311 A HN 0.849 nan 8.150 nan 0.000 0.371 312 E N -0.595 119.605 120.200 -0.000 0.000 2.423 312 E HA 0.424 4.774 4.350 -0.001 0.000 0.198 312 E C 0.141 176.728 176.600 -0.021 0.000 1.038 312 E CA 0.700 57.098 56.400 -0.004 0.000 1.011 312 E CB 0.377 30.080 29.700 0.005 0.000 1.118 312 E HN 1.342 nan 8.360 nan 0.000 0.451 313 V N -3.107 116.784 119.914 -0.037 0.000 3.126 313 V HA 0.633 4.753 4.120 -0.001 0.000 0.314 313 V C -0.514 175.542 176.094 -0.065 0.000 1.138 313 V CA -1.088 61.181 62.300 -0.052 0.000 1.034 313 V CB 2.501 34.283 31.823 -0.069 0.000 1.075 313 V HN -0.006 nan 8.190 nan 0.000 0.442 314 E N 0.330 120.486 120.200 -0.075 0.000 2.263 314 E HA 0.606 4.956 4.350 -0.001 0.000 0.268 314 E C -1.448 175.082 176.600 -0.117 0.000 0.884 314 E CA -0.392 55.950 56.400 -0.097 0.000 0.766 314 E CB 2.250 31.904 29.700 -0.077 0.000 1.196 314 E HN 1.024 nan 8.360 nan 0.000 0.416 315 T N 1.898 116.349 114.554 -0.171 0.000 2.900 315 T HA 0.422 4.771 4.350 -0.001 0.000 0.295 315 T C -0.748 173.790 174.700 -0.270 0.000 1.044 315 T CA -0.472 61.522 62.100 -0.176 0.000 0.995 315 T CB 1.469 70.247 68.868 -0.151 0.000 1.072 315 T HN 0.343 nan 8.240 nan 0.000 0.473 316 S N 2.813 118.399 115.700 -0.189 0.000 2.580 316 S HA 0.495 4.965 4.470 -0.001 0.000 0.274 316 S C -0.249 174.252 174.600 -0.165 0.000 1.329 316 S CA -0.462 57.629 58.200 -0.181 0.000 1.036 316 S CB 0.114 63.280 63.200 -0.055 0.000 0.919 316 S HN 0.545 nan 8.310 nan 0.000 0.515 317 F N 1.366 121.326 119.950 0.016 0.000 2.410 317 F HA 0.309 4.835 4.527 -0.001 0.000 0.334 317 F C 0.673 176.501 175.800 0.047 0.000 1.134 317 F CA -0.728 57.292 58.000 0.033 0.000 1.227 317 F CB 0.447 39.459 39.000 0.020 0.000 1.194 317 F HN 0.271 nan 8.300 nan 0.000 0.571 318 L N 1.418 122.822 121.223 0.302 0.000 2.421 318 L HA 0.339 4.678 4.340 -0.001 0.000 0.263 318 L C 0.346 177.302 176.870 0.143 0.000 1.122 318 L CA -0.734 54.213 54.840 0.178 0.000 0.804 318 L CB 1.101 43.251 42.059 0.150 0.000 1.150 318 L HN 0.671 nan 8.230 nan 0.000 0.457 319 S N -0.211 115.539 115.700 0.085 0.000 2.669 319 S HA 0.194 4.663 4.470 -0.001 0.000 0.270 319 S C 0.682 175.306 174.600 0.040 0.000 1.225 319 S CA -0.707 57.529 58.200 0.060 0.000 0.991 319 S CB 1.405 64.629 63.200 0.041 0.000 0.987 319 S HN 0.611 nan 8.310 nan 0.000 0.552 320 E N 1.236 121.455 120.200 0.032 0.000 2.097 320 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 320 E C 2.222 178.820 176.600 -0.003 0.000 1.000 320 E CA 1.791 58.202 56.400 0.018 0.000 0.804 320 E CB -0.839 28.871 29.700 0.018 0.000 0.740 320 E HN 0.749 nan 8.360 nan 0.000 0.454 321 A N 1.111 123.931 122.820 0.000 0.000 1.858 321 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 321 A C 2.024 179.595 177.584 -0.021 0.000 1.190 321 A CA 1.850 53.882 52.037 -0.008 0.000 0.617 321 A CB -0.606 18.393 19.000 -0.001 0.000 0.827 321 A HN 0.251 nan 8.150 nan 0.000 0.443 322 E N -0.324 119.868 120.200 -0.014 0.000 2.153 322 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 322 E C 0.149 176.705 176.600 -0.073 0.000 0.988 322 E CA 0.171 56.557 56.400 -0.023 0.000 0.811 322 E CB -0.287 29.416 29.700 0.006 0.000 0.746 322 E HN 0.628 nan 8.360 nan 0.000 0.466 323 I N 3.685 124.195 120.570 -0.100 0.000 2.775 323 I HA -0.031 4.138 4.170 -0.001 0.000 0.290 323 I C -1.895 174.071 176.117 -0.251 0.000 1.203 323 I CA -1.459 59.687 61.300 -0.258 0.000 1.433 323 I CB 0.254 38.139 38.000 -0.190 0.000 1.354 323 I HN -0.111 nan 8.210 nan 0.000 0.579 324 P HA 0.075 nan 4.420 nan 0.000 0.263 324 P C -0.275 176.938 177.300 -0.145 0.000 1.247 324 P CA 0.112 63.084 63.100 -0.213 0.000 0.876 324 P CB 0.092 31.661 31.700 -0.219 0.000 0.928 325 K N 0.000 120.347 120.400 -0.089 0.000 2.780 325 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 325 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 325 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543