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 2wci_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTTIEKIQR QIAENPILLY MKGSPKLPSC GFSAQAVQAL AACGERFAYV DATA SEQUENCE DILQNPDIRA ELPKYANWPT FPQLWVDGEL VGGCDIVIEM YQRGELQQLI DATA SEQUENCE KETAAKYKSE EPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 S N -0.519 115.172 115.700 -0.015 0.000 2.627 2 S HA 0.733 5.202 4.470 -0.002 0.000 0.283 2 S C 0.795 175.373 174.600 -0.037 0.000 1.127 2 S CA 0.200 58.388 58.200 -0.020 0.000 0.863 2 S CB 1.660 64.850 63.200 -0.016 0.000 1.121 2 S HN 0.830 nan 8.310 nan 0.000 0.479 3 T N -1.917 112.617 114.554 -0.033 0.000 2.833 3 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 3 T C 1.827 176.491 174.700 -0.060 0.000 1.054 3 T CA 2.063 64.138 62.100 -0.042 0.000 1.135 3 T CB -1.166 67.683 68.868 -0.032 0.000 0.869 3 T HN 0.837 nan 8.240 nan 0.000 0.466 4 T N 0.911 115.430 114.554 -0.058 0.000 2.904 4 T HA 0.001 4.350 4.350 -0.002 0.000 0.267 4 T C 1.892 176.512 174.700 -0.134 0.000 1.059 4 T CA 0.567 62.621 62.100 -0.076 0.000 1.137 4 T CB -0.490 68.347 68.868 -0.051 0.000 0.879 4 T HN 0.245 nan 8.240 nan 0.000 0.467 5 I N 1.780 122.261 120.570 -0.148 0.000 2.226 5 I HA -0.065 4.104 4.170 -0.002 0.000 0.245 5 I C 2.444 178.394 176.117 -0.279 0.000 1.100 5 I CA 1.302 62.437 61.300 -0.275 0.000 1.374 5 I CB -1.392 36.490 38.000 -0.197 0.000 1.057 5 I HN 0.496 nan 8.210 nan 0.000 0.413 6 E N 0.580 120.684 120.200 -0.161 0.000 2.085 6 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 6 E C 2.200 178.718 176.600 -0.137 0.000 0.994 6 E CA 1.356 57.678 56.400 -0.129 0.000 0.801 6 E CB -0.174 29.480 29.700 -0.077 0.000 0.743 6 E HN 0.430 nan 8.360 nan 0.000 0.453 7 K N 1.130 121.454 120.400 -0.125 0.000 2.026 7 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 7 K C 2.157 178.677 176.600 -0.133 0.000 1.048 7 K CA 1.217 57.439 56.287 -0.108 0.000 0.929 7 K CB -0.139 32.312 32.500 -0.081 0.000 0.713 7 K HN 0.068 nan 8.250 nan 0.000 0.439 8 I N 1.272 121.727 120.570 -0.192 0.000 2.208 8 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 8 I C 2.555 178.499 176.117 -0.289 0.000 1.097 8 I CA 1.440 62.594 61.300 -0.243 0.000 1.363 8 I CB -0.284 37.466 38.000 -0.417 0.000 1.051 8 I HN 0.330 nan 8.210 nan 0.000 0.413 9 Q N 0.112 119.714 119.800 -0.331 0.000 2.124 9 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 9 Q C 2.355 178.273 176.000 -0.136 0.000 0.977 9 Q CA 1.435 57.099 55.803 -0.233 0.000 0.850 9 Q CB -0.205 28.424 28.738 -0.182 0.000 0.901 9 Q HN 0.412 nan 8.270 nan 0.000 0.429 10 R N 0.728 121.156 120.500 -0.120 0.000 2.081 10 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 10 R C 2.159 178.403 176.300 -0.093 0.000 1.131 10 R CA 1.539 57.587 56.100 -0.087 0.000 0.960 10 R CB 0.074 30.327 30.300 -0.078 0.000 0.856 10 R HN 0.305 nan 8.270 nan 0.000 0.436 11 Q N 0.012 119.750 119.800 -0.103 0.000 2.050 11 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 11 Q C 2.195 178.125 176.000 -0.116 0.000 0.980 11 Q CA 1.822 57.562 55.803 -0.104 0.000 0.840 11 Q CB -0.089 28.606 28.738 -0.071 0.000 0.898 11 Q HN 0.432 nan 8.270 nan 0.000 0.424 12 I N 0.275 120.763 120.570 -0.137 0.000 2.315 12 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 12 I C 2.288 178.364 176.117 -0.069 0.000 1.117 12 I CA 0.848 62.064 61.300 -0.140 0.000 1.404 12 I CB -0.254 37.575 38.000 -0.285 0.000 1.071 12 I HN 0.151 nan 8.210 nan 0.000 0.419 13 A N 0.056 122.836 122.820 -0.066 0.000 1.968 13 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 13 A C 2.121 179.664 177.584 -0.068 0.000 1.169 13 A CA 1.191 53.205 52.037 -0.039 0.000 0.638 13 A CB -0.328 18.659 19.000 -0.022 0.000 0.812 13 A HN 0.409 nan 8.150 nan 0.000 0.446 14 E N -0.129 120.022 120.200 -0.082 0.000 2.385 14 E HA 0.034 4.383 4.350 -0.002 0.000 0.194 14 E C -0.476 176.050 176.600 -0.123 0.000 1.013 14 E CA 0.011 56.356 56.400 -0.092 0.000 0.866 14 E CB 0.138 29.791 29.700 -0.077 0.000 0.832 14 E HN 0.491 nan 8.360 nan 0.000 0.500 15 N N 1.497 120.121 118.700 -0.126 0.000 2.573 15 N HA 0.121 4.860 4.740 -0.002 0.000 0.262 15 N C -2.222 173.217 175.510 -0.119 0.000 1.029 15 N CA -1.105 51.872 53.050 -0.121 0.000 0.882 15 N CB 1.763 40.187 38.487 -0.104 0.000 1.204 15 N HN -0.030 nan 8.380 nan 0.000 0.519 16 P HA 0.048 nan 4.420 nan 0.000 0.226 16 P C 0.130 177.414 177.300 -0.026 0.000 1.153 16 P CA 0.937 63.903 63.100 -0.223 0.000 0.777 16 P CB 0.811 32.197 31.700 -0.524 0.000 0.794 17 I N 0.262 120.844 120.570 0.020 0.000 2.476 17 I HA 0.308 4.477 4.170 -0.002 0.000 0.281 17 I C -0.861 175.333 176.117 0.128 0.000 1.040 17 I CA -0.941 60.419 61.300 0.099 0.000 1.094 17 I CB 2.130 40.211 38.000 0.135 0.000 1.219 17 I HN -0.248 nan 8.210 nan 0.000 0.450 18 L N 7.786 129.093 121.223 0.139 0.000 2.438 18 L HA 0.619 4.958 4.340 -0.002 0.000 0.270 18 L C -1.917 175.031 176.870 0.130 0.000 0.972 18 L CA -0.561 54.329 54.840 0.084 0.000 0.831 18 L CB 1.963 44.013 42.059 -0.016 0.000 1.273 18 L HN 0.496 nan 8.230 nan 0.000 0.405 19 L N 5.495 126.787 121.223 0.115 0.000 2.319 19 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 19 L C -1.392 175.537 176.870 0.098 0.000 1.005 19 L CA -0.063 54.877 54.840 0.166 0.000 0.828 19 L CB 1.083 43.245 42.059 0.172 0.000 1.227 19 L HN 0.517 nan 8.230 nan 0.000 0.415 20 Y N 6.409 126.893 120.300 0.308 0.000 2.336 20 Y HA 0.583 5.132 4.550 -0.002 0.000 0.335 20 Y C 0.589 176.661 175.900 0.288 0.000 1.046 20 Y CA -0.079 58.191 58.100 0.284 0.000 1.198 20 Y CB 0.990 39.685 38.460 0.392 0.000 1.182 20 Y HN 0.645 nan 8.280 nan 0.000 0.502 21 M N 0.643 120.427 119.600 0.306 0.000 2.755 21 M HA 0.615 5.094 4.480 -0.002 0.000 0.273 21 M C -1.859 174.515 176.300 0.123 0.000 1.278 21 M CA -1.197 54.248 55.300 0.243 0.000 0.819 21 M CB 2.270 34.989 32.600 0.200 0.000 1.694 21 M HN 0.246 nan 8.290 nan 0.000 0.460 22 K N 1.523 121.995 120.400 0.120 0.000 2.253 22 K HA 0.641 4.960 4.320 -0.002 0.000 0.277 22 K C 0.152 176.784 176.600 0.054 0.000 1.053 22 K CA 0.500 56.827 56.287 0.065 0.000 0.892 22 K CB 1.203 33.759 32.500 0.093 0.000 1.102 22 K HN 0.946 nan 8.250 nan 0.000 0.469 23 G N 1.870 110.695 108.800 0.041 0.000 2.615 23 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 23 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 23 G C -0.571 174.327 174.900 -0.003 0.000 1.339 23 G CA -0.336 44.776 45.100 0.020 0.000 0.884 23 G HN 0.682 nan 8.290 nan 0.000 0.559 24 S N -0.687 114.950 115.700 -0.106 0.000 2.638 24 S HA 0.801 5.270 4.470 -0.002 0.000 0.302 24 S C -1.665 172.721 174.600 -0.357 0.000 1.096 24 S CA -0.628 57.335 58.200 -0.395 0.000 0.953 24 S CB 2.695 65.678 63.200 -0.362 0.000 1.107 24 S HN 0.445 nan 8.310 nan 0.000 0.503 25 P HA -0.035 nan 4.420 nan 0.000 0.216 25 P C 0.832 178.062 177.300 -0.116 0.000 1.150 25 P CA 1.340 64.327 63.100 -0.188 0.000 0.837 25 P CB 0.044 31.682 31.700 -0.104 0.000 0.786 26 K N -1.796 118.514 120.400 -0.149 0.000 2.228 26 K HA 0.060 4.378 4.320 -0.002 0.000 0.202 26 K C 0.452 177.013 176.600 -0.065 0.000 1.051 26 K CA 0.559 56.797 56.287 -0.082 0.000 0.960 26 K CB 0.034 32.491 32.500 -0.073 0.000 0.743 26 K HN 0.023 nan 8.250 nan 0.000 0.458 27 L N 1.518 122.693 121.223 -0.079 0.000 2.470 27 L HA 0.295 4.634 4.340 -0.002 0.000 0.256 27 L C -2.808 174.033 176.870 -0.048 0.000 1.357 27 L CA -2.193 52.617 54.840 -0.051 0.000 0.902 27 L CB 1.240 43.277 42.059 -0.038 0.000 1.121 27 L HN -0.182 nan 8.230 nan 0.000 0.507 28 P HA 0.271 nan 4.420 nan 0.000 0.274 28 P C -0.039 177.253 177.300 -0.013 0.000 1.231 28 P CA -0.039 63.047 63.100 -0.024 0.000 0.790 28 P CB 1.172 32.862 31.700 -0.017 0.000 0.951 29 S N -0.629 115.073 115.700 0.004 0.000 2.554 29 S HA 0.222 4.691 4.470 -0.002 0.000 0.226 29 S C 0.228 174.829 174.600 0.002 0.000 0.980 29 S CA -0.132 58.071 58.200 0.005 0.000 0.939 29 S CB -0.268 62.942 63.200 0.016 0.000 0.832 29 S HN 0.654 nan 8.310 nan 0.000 0.486 30 C N -0.282 119.017 119.300 -0.002 0.000 3.113 30 C HA 0.570 5.029 4.460 -0.002 0.000 0.376 30 C C 1.761 176.709 174.990 -0.069 0.000 1.077 30 C CA -0.484 58.514 59.018 -0.033 0.000 1.253 30 C CB 0.607 28.377 27.740 0.051 0.000 1.637 30 C HN 0.454 nan 8.230 nan 0.000 0.535 31 G N 2.372 111.054 108.800 -0.197 0.000 2.442 31 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.219 31 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.219 31 G C 0.945 175.791 174.900 -0.090 0.000 1.141 31 G CA 1.398 46.383 45.100 -0.190 0.000 0.763 31 G HN 0.740 nan 8.290 nan 0.000 0.554 32 F N 1.699 121.677 119.950 0.046 0.000 2.134 32 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 32 F C 3.020 178.857 175.800 0.062 0.000 1.097 32 F CA 1.165 59.201 58.000 0.060 0.000 1.264 32 F CB -0.832 38.221 39.000 0.088 0.000 1.001 32 F HN 0.086 nan 8.300 nan 0.000 0.479 33 S N -0.134 115.710 115.700 0.240 0.000 2.371 33 S HA -0.072 4.397 4.470 -0.002 0.000 0.224 33 S C 2.387 177.034 174.600 0.078 0.000 1.029 33 S CA 0.870 59.167 58.200 0.163 0.000 0.978 33 S CB -0.669 62.620 63.200 0.148 0.000 0.833 33 S HN 0.337 nan 8.310 nan 0.000 0.466 34 A N 1.610 124.455 122.820 0.042 0.000 1.883 34 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 34 A C 2.098 179.676 177.584 -0.010 0.000 1.186 34 A CA 1.624 53.661 52.037 0.001 0.000 0.624 34 A CB -0.757 18.232 19.000 -0.018 0.000 0.822 34 A HN 0.546 nan 8.150 nan 0.000 0.444 35 Q N -0.774 119.034 119.800 0.013 0.000 2.061 35 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 35 Q C 2.473 178.454 176.000 -0.033 0.000 0.984 35 Q CA 1.522 57.324 55.803 -0.001 0.000 0.846 35 Q CB -0.418 28.352 28.738 0.053 0.000 0.902 35 Q HN 0.692 nan 8.270 nan 0.000 0.421 36 A N 0.834 123.658 122.820 0.007 0.000 1.902 36 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 36 A C 2.345 179.860 177.584 -0.115 0.000 1.181 36 A CA 1.740 53.759 52.037 -0.030 0.000 0.623 36 A CB -0.954 18.065 19.000 0.032 0.000 0.818 36 A HN 0.357 nan 8.150 nan 0.000 0.443 37 V N -1.572 118.285 119.914 -0.096 0.000 2.515 37 V HA -0.267 3.852 4.120 -0.002 0.000 0.250 37 V C 2.291 178.267 176.094 -0.197 0.000 1.058 37 V CA 2.395 64.596 62.300 -0.166 0.000 1.064 37 V CB -1.039 30.754 31.823 -0.050 0.000 0.675 37 V HN 0.692 nan 8.190 nan 0.000 0.461 38 Q N 0.852 120.562 119.800 -0.149 0.000 2.020 38 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 38 Q C 2.297 178.123 176.000 -0.290 0.000 0.982 38 Q CA 2.361 58.063 55.803 -0.167 0.000 0.838 38 Q CB -0.496 28.160 28.738 -0.138 0.000 0.899 38 Q HN 0.715 nan 8.270 nan 0.000 0.423 39 A N 0.852 123.450 122.820 -0.368 0.000 1.902 39 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 39 A C 2.010 179.368 177.584 -0.378 0.000 1.181 39 A CA 1.449 53.123 52.037 -0.606 0.000 0.623 39 A CB -0.798 17.950 19.000 -0.419 0.000 0.818 39 A HN 0.509 nan 8.150 nan 0.000 0.443 40 L N -0.268 120.771 121.223 -0.307 0.000 2.005 40 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 40 L C 2.680 179.360 176.870 -0.317 0.000 1.072 40 L CA 2.310 56.952 54.840 -0.330 0.000 0.744 40 L CB -0.886 40.844 42.059 -0.547 0.000 0.895 40 L HN 0.322 nan 8.230 nan 0.000 0.433 41 A N -0.338 122.267 122.820 -0.358 0.000 1.940 41 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 41 A C 2.394 179.985 177.584 0.011 0.000 1.176 41 A CA 1.715 53.710 52.037 -0.071 0.000 0.631 41 A CB -1.232 17.817 19.000 0.082 0.000 0.814 41 A HN 0.598 nan 8.150 nan 0.000 0.446 42 A N -1.348 121.439 122.820 -0.055 0.000 2.125 42 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 42 A C 2.033 179.705 177.584 0.146 0.000 1.156 42 A CA 1.443 53.499 52.037 0.032 0.000 0.671 42 A CB -1.151 17.816 19.000 -0.055 0.000 0.794 42 A HN 0.608 nan 8.150 nan 0.000 0.459 43 C N -1.662 117.713 119.300 0.125 0.000 2.456 43 C HA 0.324 4.783 4.460 -0.002 0.000 0.279 43 C C 2.106 177.160 174.990 0.107 0.000 1.427 43 C CA 0.541 59.642 59.018 0.139 0.000 1.778 43 C CB -1.259 26.544 27.740 0.105 0.000 1.842 43 C HN 1.104 nan 8.230 nan 0.000 0.531 44 G N 0.725 109.591 108.800 0.110 0.000 2.137 44 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.237 44 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.237 44 G C -0.332 174.634 174.900 0.111 0.000 1.002 44 G CA 0.191 45.355 45.100 0.106 0.000 0.702 44 G HN 0.536 nan 8.290 nan 0.000 0.515 45 E N -0.637 119.648 120.200 0.141 0.000 2.299 45 E HA 0.465 4.814 4.350 -0.002 0.000 0.265 45 E C 0.396 177.119 176.600 0.204 0.000 0.911 45 E CA -1.164 55.321 56.400 0.141 0.000 0.789 45 E CB 1.412 31.186 29.700 0.125 0.000 1.246 45 E HN 0.355 nan 8.360 nan 0.000 0.427 46 R N 1.453 122.036 120.500 0.138 0.000 2.570 46 R HA 0.170 4.509 4.340 -0.002 0.000 0.277 46 R C -0.656 175.759 176.300 0.191 0.000 1.039 46 R CA 0.252 56.410 56.100 0.096 0.000 1.065 46 R CB 0.040 30.360 30.300 0.034 0.000 0.964 46 R HN 0.417 nan 8.270 nan 0.000 0.428 47 F N 1.224 121.193 119.950 0.031 0.000 2.599 47 F HA 0.763 5.289 4.527 -0.002 0.000 0.311 47 F C -1.147 174.675 175.800 0.036 0.000 1.076 47 F CA -1.256 56.762 58.000 0.030 0.000 0.937 47 F CB 1.337 40.360 39.000 0.039 0.000 1.282 47 F HN 0.514 nan 8.300 nan 0.000 0.460 48 A N 2.027 124.905 122.820 0.097 0.000 2.306 48 A HA 0.787 5.106 4.320 -0.002 0.000 0.330 48 A C -1.626 176.041 177.584 0.138 0.000 1.146 48 A CA -0.645 51.377 52.037 -0.024 0.000 0.827 48 A CB 0.683 19.626 19.000 -0.095 0.000 1.178 48 A HN 1.135 nan 8.150 nan 0.000 0.490 49 Y N -1.150 119.117 120.300 -0.056 0.000 2.576 49 Y HA 0.764 5.314 4.550 -0.002 0.000 0.346 49 Y C -1.168 174.656 175.900 -0.126 0.000 1.018 49 Y CA -1.463 56.623 58.100 -0.025 0.000 1.050 49 Y CB 1.373 39.882 38.460 0.082 0.000 1.280 49 Y HN 0.389 nan 8.280 nan 0.000 0.474 50 V N 2.383 122.216 119.914 -0.136 0.000 2.531 50 V HA 0.230 4.349 4.120 -0.002 0.000 0.301 50 V C -1.172 175.004 176.094 0.136 0.000 1.034 50 V CA -0.702 61.508 62.300 -0.150 0.000 0.865 50 V CB 1.617 33.329 31.823 -0.186 0.000 0.995 50 V HN 0.853 nan 8.190 nan 0.000 0.424 51 D N 4.097 124.595 120.400 0.164 0.000 2.393 51 D HA 0.187 4.826 4.640 -0.002 0.000 0.232 51 D C 0.966 177.289 176.300 0.039 0.000 1.192 51 D CA -0.499 53.598 54.000 0.161 0.000 0.882 51 D CB 1.203 42.121 40.800 0.197 0.000 1.038 51 D HN 0.511 nan 8.370 nan 0.000 0.499 52 I N 1.688 122.231 120.570 -0.046 0.000 3.176 52 I HA -0.038 4.131 4.170 -0.002 0.000 0.275 52 I C 1.446 177.484 176.117 -0.132 0.000 1.298 52 I CA 0.763 61.961 61.300 -0.171 0.000 1.445 52 I CB -0.376 37.282 38.000 -0.569 0.000 1.075 52 I HN 0.331 nan 8.210 nan 0.000 0.482 53 L N 0.172 121.353 121.223 -0.069 0.000 2.554 53 L HA 0.097 4.436 4.340 -0.002 0.000 0.226 53 L C 1.588 178.451 176.870 -0.011 0.000 1.137 53 L CA 0.400 55.220 54.840 -0.033 0.000 0.863 53 L CB -0.358 41.697 42.059 -0.008 0.000 0.985 53 L HN 0.342 nan 8.230 nan 0.000 0.451 54 Q N -0.441 119.356 119.800 -0.005 0.000 2.179 54 Q HA 0.234 4.573 4.340 -0.002 0.000 0.213 54 Q C -0.229 175.766 176.000 -0.007 0.000 0.833 54 Q CA 0.176 55.980 55.803 0.001 0.000 0.990 54 Q CB 0.778 29.525 28.738 0.014 0.000 1.132 54 Q HN 0.360 nan 8.270 nan 0.000 0.493 55 N N 0.888 119.578 118.700 -0.016 0.000 2.725 55 N HA 0.174 4.913 4.740 -0.002 0.000 0.248 55 N C -2.350 173.150 175.510 -0.018 0.000 1.402 55 N CA -1.018 52.023 53.050 -0.015 0.000 0.766 55 N CB 1.904 40.388 38.487 -0.006 0.000 1.223 55 N HN -0.132 nan 8.380 nan 0.000 0.515 56 P HA -0.147 nan 4.420 nan 0.000 0.218 56 P C 1.116 178.420 177.300 0.008 0.000 1.148 56 P CA 1.254 64.354 63.100 -0.001 0.000 0.822 56 P CB 0.324 32.026 31.700 0.004 0.000 0.784 57 D N 0.018 120.420 120.400 0.002 0.000 2.097 57 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 57 D C 1.927 178.231 176.300 0.008 0.000 0.989 57 D CA 1.220 55.222 54.000 0.003 0.000 0.827 57 D CB -1.240 39.555 40.800 -0.008 0.000 0.966 57 D HN 0.208 nan 8.370 nan 0.000 0.456 58 I N 0.346 120.916 120.570 0.001 0.000 2.252 58 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 58 I C 2.944 179.093 176.117 0.053 0.000 1.102 58 I CA 0.759 62.061 61.300 0.003 0.000 1.385 58 I CB -0.297 37.708 38.000 0.009 0.000 1.064 58 I HN -0.071 nan 8.210 nan 0.000 0.414 59 R N 1.202 121.712 120.500 0.016 0.000 2.103 59 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 59 R C 2.291 178.720 176.300 0.215 0.000 1.142 59 R CA 1.814 57.959 56.100 0.075 0.000 0.960 59 R CB -0.231 30.058 30.300 -0.017 0.000 0.858 59 R HN 0.399 nan 8.270 nan 0.000 0.439 60 A N 0.443 123.334 122.820 0.118 0.000 1.897 60 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 60 A C 1.782 179.427 177.584 0.102 0.000 1.181 60 A CA 1.213 53.311 52.037 0.101 0.000 0.620 60 A CB -0.119 18.916 19.000 0.059 0.000 0.821 60 A HN 0.306 nan 8.150 nan 0.000 0.443 61 E N -0.841 119.411 120.200 0.087 0.000 2.307 61 E HA 0.027 4.376 4.350 -0.002 0.000 0.195 61 E C 1.852 178.514 176.600 0.103 0.000 0.975 61 E CA 0.306 56.750 56.400 0.073 0.000 0.878 61 E CB -0.329 29.386 29.700 0.025 0.000 0.845 61 E HN 0.455 nan 8.360 nan 0.000 0.488 62 L N 1.871 123.165 121.223 0.118 0.000 2.083 62 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 62 L C -1.017 175.957 176.870 0.173 0.000 1.083 62 L CA 1.867 56.782 54.840 0.125 0.000 0.752 62 L CB -1.205 40.878 42.059 0.040 0.000 0.899 62 L HN -0.019 nan 8.230 nan 0.000 0.433 63 P HA -0.190 nan 4.420 nan 0.000 0.215 63 P C 1.397 178.751 177.300 0.090 0.000 1.157 63 P CA 1.796 64.924 63.100 0.046 0.000 0.868 63 P CB -0.025 31.668 31.700 -0.011 0.000 0.788 64 K N -1.817 118.642 120.400 0.097 0.000 2.057 64 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 64 K C 2.297 178.974 176.600 0.128 0.000 1.049 64 K CA 1.334 57.676 56.287 0.092 0.000 0.931 64 K CB -0.733 31.818 32.500 0.086 0.000 0.714 64 K HN 0.136 nan 8.250 nan 0.000 0.440 65 Y N 1.256 121.594 120.300 0.062 0.000 2.181 65 Y HA -0.194 4.354 4.550 -0.002 0.000 0.288 65 Y C 2.042 178.037 175.900 0.158 0.000 1.146 65 Y CA 1.435 59.581 58.100 0.076 0.000 1.164 65 Y CB -0.200 38.278 38.460 0.029 0.000 0.982 65 Y HN 0.020 nan 8.280 nan 0.000 0.515 66 A N -0.087 122.871 122.820 0.229 0.000 2.167 66 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 66 A C 0.784 178.458 177.584 0.152 0.000 1.151 66 A CA 0.730 52.947 52.037 0.300 0.000 0.735 66 A CB -0.928 18.345 19.000 0.454 0.000 0.802 66 A HN 0.712 nan 8.150 nan 0.000 0.467 67 N N -2.115 116.646 118.700 0.101 0.000 2.725 67 N HA -0.165 4.574 4.740 -0.002 0.000 0.251 67 N C -0.758 174.854 175.510 0.170 0.000 1.031 67 N CA 1.114 54.214 53.050 0.083 0.000 0.720 67 N CB -1.141 37.370 38.487 0.040 0.000 0.930 67 N HN 0.742 nan 8.380 nan 0.000 0.543 68 W N 0.277 121.525 121.300 -0.086 0.000 3.268 68 W HA 0.210 4.869 4.660 -0.002 0.000 0.330 68 W C -2.541 173.869 176.519 -0.182 0.000 1.074 68 W CA -1.370 55.896 57.345 -0.132 0.000 1.263 68 W CB 1.281 30.654 29.460 -0.145 0.000 1.250 68 W HN -0.123 nan 8.180 nan 0.000 0.425 69 P HA -0.045 nan 4.420 nan 0.000 0.233 69 P C 0.655 177.759 177.300 -0.327 0.000 1.167 69 P CA 1.219 64.155 63.100 -0.273 0.000 0.770 69 P CB 0.644 32.170 31.700 -0.289 0.000 0.837 70 T N -3.212 111.121 114.554 -0.368 0.000 2.887 70 T HA 0.643 4.992 4.350 -0.002 0.000 0.292 70 T C -0.748 173.678 174.700 -0.458 0.000 1.087 70 T CA -0.721 61.173 62.100 -0.345 0.000 1.009 70 T CB 1.309 70.056 68.868 -0.202 0.000 1.203 70 T HN -0.245 nan 8.240 nan 0.000 0.518 71 F N 1.373 121.449 119.950 0.211 0.000 2.522 71 F HA 0.657 5.183 4.527 -0.002 0.000 0.324 71 F C -2.030 173.903 175.800 0.220 0.000 1.077 71 F CA -2.312 55.831 58.000 0.239 0.000 0.944 71 F CB 1.433 40.565 39.000 0.220 0.000 1.175 71 F HN 0.433 nan 8.300 nan 0.000 0.468 72 P HA 0.262 nan 4.420 nan 0.000 0.278 72 P C -1.705 175.791 177.300 0.326 0.000 1.258 72 P CA -0.580 62.768 63.100 0.413 0.000 0.811 72 P CB 1.193 33.058 31.700 0.275 0.000 1.063 73 Q N 0.400 120.434 119.800 0.390 0.000 2.310 73 Q HA 0.473 4.812 4.340 -0.002 0.000 0.270 73 Q C -1.054 175.100 176.000 0.257 0.000 1.025 73 Q CA -0.904 55.018 55.803 0.199 0.000 0.772 73 Q CB 2.140 31.089 28.738 0.353 0.000 1.253 73 Q HN 0.291 nan 8.270 nan 0.000 0.450 74 L N 2.691 123.904 121.223 -0.018 0.000 2.264 74 L HA 0.526 4.865 4.340 -0.002 0.000 0.289 74 L C -1.825 174.992 176.870 -0.089 0.000 1.044 74 L CA 0.000 54.857 54.840 0.029 0.000 0.807 74 L CB 0.444 42.469 42.059 -0.058 0.000 1.192 74 L HN 0.540 nan 8.230 nan 0.000 0.425 75 W N 4.941 126.262 121.300 0.036 0.000 2.475 75 W HA 0.677 5.337 4.660 -0.001 0.000 0.317 75 W C -0.917 175.612 176.519 0.016 0.000 1.046 75 W CA -0.564 56.802 57.345 0.035 0.000 1.215 75 W CB 1.964 31.494 29.460 0.116 0.000 1.335 75 W HN 0.209 nan 8.180 nan 0.000 0.471 76 V N 4.080 124.101 119.914 0.179 0.000 2.443 76 V HA 0.169 4.288 4.120 -0.002 0.000 0.293 76 V C -0.080 176.095 176.094 0.134 0.000 1.021 76 V CA -0.873 61.500 62.300 0.123 0.000 0.848 76 V CB 1.536 33.394 31.823 0.060 0.000 0.998 76 V HN 0.635 nan 8.190 nan 0.000 0.424 77 D N 4.242 124.714 120.400 0.119 0.000 2.708 77 D HA -0.184 4.454 4.640 -0.002 0.000 0.236 77 D C 1.277 177.672 176.300 0.157 0.000 1.146 77 D CA 2.084 56.161 54.000 0.129 0.000 0.662 77 D CB -1.027 39.885 40.800 0.186 0.000 1.059 77 D HN 1.497 nan 8.370 nan 0.000 0.428 78 G N -0.247 108.675 108.800 0.204 0.000 2.179 78 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 78 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 78 G C 0.111 175.258 174.900 0.412 0.000 0.977 78 G CA 0.657 45.925 45.100 0.279 0.000 0.641 78 G HN 0.672 nan 8.290 nan 0.000 0.533 79 E N -0.171 120.207 120.200 0.297 0.000 2.183 79 E HA 0.589 4.938 4.350 -0.002 0.000 0.271 79 E C -0.261 176.200 176.600 -0.232 0.000 0.919 79 E CA -1.156 55.298 56.400 0.090 0.000 0.781 79 E CB 1.109 30.811 29.700 0.005 0.000 1.140 79 E HN 0.277 nan 8.360 nan 0.000 0.402 80 L N 5.848 126.578 121.223 -0.822 0.000 2.369 80 L HA 0.089 4.428 4.340 -0.002 0.000 0.279 80 L C 0.252 176.671 176.870 -0.751 0.000 1.108 80 L CA 0.305 54.328 54.840 -1.362 0.000 0.852 80 L CB 1.084 42.153 42.059 -1.650 0.000 1.169 80 L HN 0.615 nan 8.230 nan 0.000 0.452 81 V N 5.000 124.553 119.914 -0.603 0.000 2.323 81 V HA 0.338 4.457 4.120 -0.002 0.000 0.244 81 V C 1.356 177.129 176.094 -0.534 0.000 1.041 81 V CA 1.379 63.430 62.300 -0.415 0.000 1.025 81 V CB -1.124 30.550 31.823 -0.248 0.000 0.656 81 V HN 1.100 nan 8.190 nan 0.000 0.451 82 G N -1.988 106.373 108.800 -0.732 0.000 2.373 82 G HA2 0.423 4.382 3.960 -0.002 0.000 0.250 82 G HA3 0.423 4.382 3.960 -0.002 0.000 0.250 82 G C -0.218 174.293 174.900 -0.649 0.000 1.304 82 G CA -0.141 44.343 45.100 -1.026 0.000 0.948 82 G HN 0.597 nan 8.290 nan 0.000 0.474 83 G N -1.808 106.869 108.800 -0.205 0.000 3.039 83 G HA2 0.475 4.434 3.960 -0.002 0.000 0.159 83 G HA3 0.475 4.434 3.960 -0.002 0.000 0.159 83 G C 1.382 176.316 174.900 0.058 0.000 1.284 83 G CA 1.122 46.261 45.100 0.066 0.000 0.996 83 G HN 1.564 nan 8.290 nan 0.000 0.592 84 C N -0.323 119.031 119.300 0.090 0.000 2.413 84 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 84 C C 2.543 177.572 174.990 0.064 0.000 1.228 84 C CA 2.075 61.144 59.018 0.085 0.000 1.731 84 C CB -1.159 26.670 27.740 0.148 0.000 2.042 84 C HN 0.625 nan 8.230 nan 0.000 0.468 85 D N 0.577 121.008 120.400 0.052 0.000 2.104 85 D HA -0.115 4.524 4.640 -0.002 0.000 0.194 85 D C 1.997 178.325 176.300 0.047 0.000 0.994 85 D CA 1.658 55.688 54.000 0.049 0.000 0.830 85 D CB -0.505 40.315 40.800 0.033 0.000 0.959 85 D HN 0.572 nan 8.370 nan 0.000 0.452 86 I N 0.369 120.968 120.570 0.048 0.000 2.142 86 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 86 I C 2.489 178.609 176.117 0.004 0.000 1.078 86 I CA 0.654 61.965 61.300 0.018 0.000 1.343 86 I CB -0.239 37.752 38.000 -0.015 0.000 1.046 86 I HN -0.107 nan 8.210 nan 0.000 0.405 87 V N 1.708 121.618 119.914 -0.007 0.000 2.287 87 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 87 V C 2.388 178.505 176.094 0.039 0.000 1.053 87 V CA 2.400 64.697 62.300 -0.004 0.000 1.027 87 V CB -0.618 31.188 31.823 -0.028 0.000 0.646 87 V HN 0.520 nan 8.190 nan 0.000 0.447 88 I N -1.414 119.181 120.570 0.042 0.000 2.353 88 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 88 I C 2.281 178.460 176.117 0.103 0.000 1.119 88 I CA 1.697 63.040 61.300 0.072 0.000 1.417 88 I CB -0.877 37.153 38.000 0.050 0.000 1.078 88 I HN 0.228 nan 8.210 nan 0.000 0.421 89 E N 1.551 121.791 120.200 0.068 0.000 2.038 89 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 89 E C 2.143 178.777 176.600 0.056 0.000 1.000 89 E CA 2.187 58.621 56.400 0.056 0.000 0.803 89 E CB -0.275 29.447 29.700 0.036 0.000 0.750 89 E HN 0.632 nan 8.360 nan 0.000 0.448 90 M N -0.540 119.090 119.600 0.050 0.000 2.149 90 M HA -0.221 4.258 4.480 -0.002 0.000 0.261 90 M C 2.301 178.637 176.300 0.060 0.000 1.064 90 M CA 1.667 56.990 55.300 0.038 0.000 1.102 90 M CB -0.546 32.069 32.600 0.023 0.000 1.369 90 M HN 0.170 nan 8.290 nan 0.000 0.408 91 Y N 1.177 121.466 120.300 -0.018 0.000 2.181 91 Y HA -0.256 4.295 4.550 0.002 0.000 0.288 91 Y C 2.585 178.480 175.900 -0.008 0.000 1.146 91 Y CA 1.614 59.704 58.100 -0.015 0.000 1.164 91 Y CB -0.175 38.274 38.460 -0.018 0.000 0.982 91 Y HN 0.172 nan 8.280 nan 0.000 0.515 92 Q N 0.570 120.433 119.800 0.105 0.000 2.135 92 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 92 Q C 2.087 178.052 176.000 -0.058 0.000 0.981 92 Q CA 1.937 57.754 55.803 0.023 0.000 0.856 92 Q CB -0.368 28.410 28.738 0.067 0.000 0.902 92 Q HN 0.588 nan 8.270 nan 0.000 0.425 93 R N -1.066 119.407 120.500 -0.044 0.000 2.299 93 R HA 0.113 4.452 4.340 -0.002 0.000 0.197 93 R C 1.305 177.555 176.300 -0.084 0.000 0.971 93 R CA 0.603 56.672 56.100 -0.051 0.000 1.030 93 R CB 0.206 30.490 30.300 -0.026 0.000 0.932 93 R HN 0.360 nan 8.270 nan 0.000 0.477 94 G N 1.509 110.224 108.800 -0.141 0.000 2.179 94 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 94 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 94 G C 0.793 175.639 174.900 -0.090 0.000 0.977 94 G CA 0.605 45.611 45.100 -0.156 0.000 0.641 94 G HN 0.403 nan 8.290 nan 0.000 0.533 95 E N -0.064 120.103 120.200 -0.056 0.000 2.158 95 E HA 0.177 4.526 4.350 -0.002 0.000 0.191 95 E C 2.360 178.953 176.600 -0.011 0.000 0.982 95 E CA 1.273 57.657 56.400 -0.028 0.000 0.823 95 E CB -0.257 29.431 29.700 -0.019 0.000 0.766 95 E HN 0.568 nan 8.360 nan 0.000 0.468 96 L N 0.677 121.904 121.223 0.006 0.000 2.017 96 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 96 L C 1.983 178.877 176.870 0.040 0.000 1.073 96 L CA 1.882 56.745 54.840 0.039 0.000 0.745 96 L CB -0.632 41.489 42.059 0.105 0.000 0.894 96 L HN 0.091 nan 8.230 nan 0.000 0.432 97 Q N -0.595 119.217 119.800 0.020 0.000 2.112 97 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 97 Q C 2.226 178.235 176.000 0.014 0.000 0.987 97 Q CA 2.356 58.169 55.803 0.017 0.000 0.858 97 Q CB -0.349 28.364 28.738 -0.043 0.000 0.905 97 Q HN 0.645 nan 8.270 nan 0.000 0.420 98 Q N -0.388 119.411 119.800 -0.001 0.000 2.049 98 Q HA -0.106 4.233 4.340 -0.002 0.000 0.198 98 Q C 2.133 178.143 176.000 0.017 0.000 0.971 98 Q CA 0.991 56.796 55.803 0.004 0.000 0.833 98 Q CB -0.273 28.462 28.738 -0.006 0.000 0.896 98 Q HN 0.293 nan 8.270 nan 0.000 0.434 99 L N 1.092 122.325 121.223 0.017 0.000 2.013 99 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 99 L C 2.042 178.938 176.870 0.044 0.000 1.073 99 L CA 1.652 56.507 54.840 0.026 0.000 0.753 99 L CB -0.429 41.639 42.059 0.017 0.000 0.890 99 L HN 0.196 nan 8.230 nan 0.000 0.432 100 I N -0.279 120.318 120.570 0.046 0.000 2.286 100 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 100 I C 2.480 178.638 176.117 0.070 0.000 1.104 100 I CA 1.359 62.696 61.300 0.062 0.000 1.397 100 I CB -1.241 36.795 38.000 0.060 0.000 1.072 100 I HN 0.456 nan 8.210 nan 0.000 0.417 101 K N 1.404 121.837 120.400 0.055 0.000 2.032 101 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 101 K C 1.926 178.558 176.600 0.052 0.000 1.048 101 K CA 1.808 58.126 56.287 0.052 0.000 0.927 101 K CB -0.016 32.506 32.500 0.036 0.000 0.712 101 K HN 0.317 nan 8.250 nan 0.000 0.441 102 E N -0.392 119.835 120.200 0.045 0.000 2.106 102 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 102 E C 1.956 178.595 176.600 0.064 0.000 0.984 102 E CA 1.667 58.092 56.400 0.041 0.000 0.806 102 E CB 0.011 29.728 29.700 0.029 0.000 0.750 102 E HN 0.401 nan 8.360 nan 0.000 0.458 103 T N 0.994 115.606 114.554 0.097 0.000 2.684 103 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 103 T C 2.038 176.868 174.700 0.217 0.000 1.036 103 T CA 1.344 63.547 62.100 0.173 0.000 1.148 103 T CB -0.296 68.673 68.868 0.169 0.000 0.863 103 T HN 0.249 nan 8.240 nan 0.000 0.436 104 A N 1.429 124.341 122.820 0.153 0.000 1.940 104 A HA 0.126 4.445 4.320 -0.002 0.000 0.219 104 A C 2.634 180.290 177.584 0.120 0.000 1.176 104 A CA 1.879 54.003 52.037 0.146 0.000 0.631 104 A CB -1.066 17.998 19.000 0.107 0.000 0.814 104 A HN 0.524 nan 8.150 nan 0.000 0.446 105 A N -0.175 122.691 122.820 0.077 0.000 1.930 105 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 105 A C 2.114 179.697 177.584 -0.002 0.000 1.175 105 A CA 1.897 53.956 52.037 0.036 0.000 0.627 105 A CB -0.430 18.582 19.000 0.021 0.000 0.815 105 A HN 0.572 nan 8.150 nan 0.000 0.443 106 K N -1.874 118.507 120.400 -0.031 0.000 2.147 106 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 106 K C 0.877 177.257 176.600 -0.366 0.000 1.049 106 K CA 1.523 57.684 56.287 -0.209 0.000 0.936 106 K CB -0.223 32.107 32.500 -0.283 0.000 0.722 106 K HN 0.556 nan 8.250 nan 0.000 0.446 107 Y N 0.400 120.714 120.300 0.024 0.000 2.467 107 Y HA 0.223 4.771 4.550 -0.002 0.000 0.250 107 Y C 0.035 175.946 175.900 0.019 0.000 1.155 107 Y CA -0.423 57.690 58.100 0.022 0.000 1.249 107 Y CB 0.571 39.047 38.460 0.027 0.000 1.146 107 Y HN -0.138 nan 8.280 nan 0.000 0.524 108 K N 0.964 121.423 120.400 0.097 0.000 2.368 108 K HA 0.151 4.470 4.320 -0.002 0.000 0.282 108 K C 0.735 177.362 176.600 0.045 0.000 1.035 108 K CA 0.579 56.908 56.287 0.070 0.000 0.973 108 K CB 0.621 33.150 32.500 0.047 0.000 0.957 108 K HN 0.193 nan 8.250 nan 0.000 0.474 109 S N 2.299 118.026 115.700 0.045 0.000 3.517 109 S HA 0.095 4.564 4.470 -0.002 0.000 0.173 109 S C -0.192 174.422 174.600 0.023 0.000 0.785 109 S CA -0.640 57.578 58.200 0.030 0.000 0.932 109 S CB -0.474 62.747 63.200 0.036 0.000 1.213 109 S HN 0.704 nan 8.310 nan 0.000 0.772 110 E N 2.453 122.667 120.200 0.023 0.000 2.390 110 E HA 0.349 4.698 4.350 -0.002 0.000 0.261 110 E C -0.837 175.774 176.600 0.019 0.000 1.076 110 E CA 0.082 56.493 56.400 0.018 0.000 0.905 110 E CB 0.496 30.204 29.700 0.014 0.000 0.984 110 E HN 0.444 nan 8.360 nan 0.000 0.427 111 E N 1.845 122.054 120.200 0.015 0.000 2.317 111 E HA 0.382 4.731 4.350 -0.002 0.000 0.270 111 E C -2.073 174.534 176.600 0.012 0.000 0.885 111 E CA -1.861 54.548 56.400 0.015 0.000 0.760 111 E CB 1.771 31.480 29.700 0.014 0.000 1.227 111 E HN 0.526 nan 8.360 nan 0.000 0.434 112 P HA 0.481 nan 4.420 nan 0.000 0.274 112 P C -0.472 176.833 177.300 0.009 0.000 1.231 112 P CA 0.149 63.255 63.100 0.009 0.000 0.790 112 P CB 0.650 32.356 31.700 0.010 0.000 0.951 113 D N 0.000 120.404 120.400 0.007 0.000 6.856 113 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 113 D CA 0.000 54.004 54.000 0.006 0.000 0.868 113 D CB 0.000 40.804 40.800 0.007 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683