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 2pei_1_C DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.001 0.000 0.967 3 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 3 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 K N 2.014 122.497 120.400 0.139 0.000 2.009 4 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 4 K C 2.026 178.666 176.600 0.067 0.000 1.049 4 K CA 1.949 58.288 56.287 0.085 0.000 0.929 4 K CB -0.057 32.470 32.500 0.044 0.000 0.714 4 K HN 0.083 nan 8.250 nan 0.000 0.440 5 K N 0.109 120.539 120.400 0.051 0.000 2.009 5 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 5 K C 1.899 178.530 176.600 0.052 0.000 1.049 5 K CA 1.789 58.100 56.287 0.040 0.000 0.929 5 K CB -0.224 32.291 32.500 0.024 0.000 0.714 5 K HN 0.056 nan 8.250 nan 0.000 0.440 6 V N 1.314 121.274 119.914 0.077 0.000 2.594 6 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 6 V C 2.371 178.501 176.094 0.060 0.000 1.069 6 V CA 1.844 64.189 62.300 0.075 0.000 1.082 6 V CB -0.551 31.340 31.823 0.114 0.000 0.680 6 V HN 0.459 nan 8.190 nan 0.000 0.469 7 A N 0.272 123.134 122.820 0.070 0.000 1.873 7 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 7 A C 2.493 180.099 177.584 0.037 0.000 1.186 7 A CA 2.268 54.334 52.037 0.048 0.000 0.616 7 A CB -0.658 18.377 19.000 0.058 0.000 0.823 7 A HN 0.506 nan 8.150 nan 0.000 0.442 8 K N 0.286 120.709 120.400 0.038 0.000 2.057 8 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 8 K C 1.767 178.384 176.600 0.028 0.000 1.049 8 K CA 1.890 58.196 56.287 0.031 0.000 0.931 8 K CB -0.919 31.598 32.500 0.029 0.000 0.714 8 K HN 0.747 nan 8.250 nan 0.000 0.440 9 E N -0.258 119.959 120.200 0.028 0.000 2.150 9 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 9 E C 2.241 178.853 176.600 0.019 0.000 0.985 9 E CA 1.427 57.841 56.400 0.023 0.000 0.814 9 E CB -0.018 29.694 29.700 0.021 0.000 0.752 9 E HN 0.591 nan 8.360 nan 0.000 0.466 10 T N 0.652 115.217 114.554 0.019 0.000 2.851 10 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 10 T C 2.018 176.728 174.700 0.017 0.000 1.043 10 T CA 0.986 63.092 62.100 0.010 0.000 1.140 10 T CB -0.115 68.756 68.868 0.004 0.000 0.872 10 T HN 0.214 nan 8.240 nan 0.000 0.446 11 A N 1.043 123.876 122.820 0.023 0.000 1.933 11 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 11 A C 2.238 179.844 177.584 0.035 0.000 1.175 11 A CA 1.152 53.207 52.037 0.029 0.000 0.628 11 A CB -0.736 18.281 19.000 0.028 0.000 0.814 11 A HN 0.508 nan 8.150 nan 0.000 0.444 12 I N -1.118 119.472 120.570 0.033 0.000 2.193 12 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 12 I C 2.639 178.781 176.117 0.042 0.000 1.084 12 I CA 1.629 62.951 61.300 0.036 0.000 1.365 12 I CB -0.608 37.411 38.000 0.031 0.000 1.064 12 I HN 0.219 nan 8.210 nan 0.000 0.410 13 T N 1.197 115.772 114.554 0.036 0.000 2.653 13 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 13 T C 1.816 176.561 174.700 0.075 0.000 1.035 13 T CA 1.580 63.704 62.100 0.040 0.000 1.154 13 T CB -0.299 68.576 68.868 0.013 0.000 0.862 13 T HN 0.113 nan 8.240 nan 0.000 0.441 14 L N 1.044 122.307 121.223 0.067 0.000 2.093 14 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 14 L C 2.505 179.453 176.870 0.130 0.000 1.085 14 L CA 1.700 56.602 54.840 0.103 0.000 0.755 14 L CB -0.953 41.143 42.059 0.062 0.000 0.904 14 L HN 0.305 nan 8.230 nan 0.000 0.435 15 Q N -1.596 118.256 119.800 0.087 0.000 2.084 15 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 15 Q C 2.322 178.365 176.000 0.072 0.000 0.978 15 Q CA 1.971 57.817 55.803 0.073 0.000 0.844 15 Q CB -0.113 28.657 28.738 0.054 0.000 0.898 15 Q HN 0.533 nan 8.270 nan 0.000 0.426 16 S N -0.834 114.912 115.700 0.076 0.000 2.383 16 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 16 S C 1.748 176.395 174.600 0.077 0.000 1.026 16 S CA 0.944 59.178 58.200 0.057 0.000 0.981 16 S CB -0.451 62.778 63.200 0.048 0.000 0.818 16 S HN 0.654 nan 8.310 nan 0.000 0.472 17 Y N 1.636 121.947 120.300 0.018 0.000 2.242 17 Y HA 0.121 4.671 4.550 -0.000 0.000 0.291 17 Y C 1.844 177.810 175.900 0.110 0.000 1.137 17 Y CA 1.378 59.508 58.100 0.050 0.000 1.181 17 Y CB -0.212 38.262 38.460 0.024 0.000 0.989 17 Y HN 0.246 nan 8.280 nan 0.000 0.527 18 L N -1.168 120.114 121.223 0.099 0.000 2.156 18 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 18 L C 2.246 179.091 176.870 -0.042 0.000 1.095 18 L CA 1.485 56.338 54.840 0.022 0.000 0.770 18 L CB -0.715 41.387 42.059 0.071 0.000 0.914 18 L HN 0.155 nan 8.230 nan 0.000 0.439 19 T N -0.967 113.572 114.554 -0.025 0.000 2.720 19 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 19 T C 1.655 176.294 174.700 -0.102 0.000 1.037 19 T CA 1.748 63.818 62.100 -0.049 0.000 1.144 19 T CB -0.366 68.478 68.868 -0.042 0.000 0.864 19 T HN 0.395 nan 8.240 nan 0.000 0.444 20 Y N 1.856 121.995 120.300 -0.268 0.000 2.114 20 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 20 Y C 2.670 178.404 175.900 -0.278 0.000 1.143 20 Y CA 1.633 59.548 58.100 -0.308 0.000 1.135 20 Y CB -0.590 37.648 38.460 -0.370 0.000 0.980 20 Y HN 0.034 nan 8.280 nan 0.000 0.499 21 Q N 0.793 120.307 119.800 -0.477 0.000 2.135 21 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 21 Q C 2.346 178.154 176.000 -0.320 0.000 0.981 21 Q CA 2.021 57.531 55.803 -0.488 0.000 0.856 21 Q CB -0.710 27.853 28.738 -0.293 0.000 0.902 21 Q HN 0.632 nan 8.270 nan 0.000 0.425 22 A N -1.025 121.670 122.820 -0.209 0.000 1.930 22 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 22 A C 2.228 179.731 177.584 -0.136 0.000 1.175 22 A CA 1.502 53.461 52.037 -0.131 0.000 0.627 22 A CB -0.626 18.331 19.000 -0.071 0.000 0.815 22 A HN 0.258 nan 8.150 nan 0.000 0.443 23 V N -0.274 119.538 119.914 -0.170 0.000 2.427 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 23 V C 2.600 178.589 176.094 -0.175 0.000 1.051 23 V CA 2.127 64.355 62.300 -0.120 0.000 1.048 23 V CB -0.733 31.043 31.823 -0.079 0.000 0.666 23 V HN 0.624 nan 8.190 nan 0.000 0.456 24 R N -0.453 119.845 120.500 -0.337 0.000 2.096 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 24 R C 2.343 178.533 176.300 -0.183 0.000 1.127 24 R CA 1.357 57.267 56.100 -0.317 0.000 0.968 24 R CB -0.204 29.788 30.300 -0.514 0.000 0.861 24 R HN 0.398 nan 8.270 nan 0.000 0.440 25 L N 0.576 121.699 121.223 -0.168 0.000 2.056 25 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 25 L C 2.131 178.960 176.870 -0.069 0.000 1.078 25 L CA 1.564 56.343 54.840 -0.103 0.000 0.749 25 L CB -0.249 41.755 42.059 -0.091 0.000 0.901 25 L HN 0.318 nan 8.230 nan 0.000 0.433 26 I N -1.102 119.432 120.570 -0.061 0.000 2.394 26 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 26 I C 2.704 178.810 176.117 -0.018 0.000 1.136 26 I CA 0.877 62.158 61.300 -0.031 0.000 1.425 26 I CB -0.142 37.847 38.000 -0.018 0.000 1.079 26 I HN 0.184 nan 8.210 nan 0.000 0.425 27 S N 0.108 115.794 115.700 -0.025 0.000 2.368 27 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 27 S C 1.996 176.589 174.600 -0.012 0.000 1.030 27 S CA 1.551 59.747 58.200 -0.008 0.000 0.999 27 S CB -0.075 63.113 63.200 -0.019 0.000 0.844 27 S HN 0.434 nan 8.310 nan 0.000 0.459 28 Q N 0.315 120.097 119.800 -0.029 0.000 2.050 28 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 28 Q C 2.493 178.484 176.000 -0.016 0.000 0.980 28 Q CA 1.688 57.476 55.803 -0.024 0.000 0.840 28 Q CB -0.184 28.533 28.738 -0.035 0.000 0.898 28 Q HN 0.611 nan 8.270 nan 0.000 0.424 29 Q N 0.322 120.111 119.800 -0.019 0.000 2.030 29 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 29 Q C 2.146 178.142 176.000 -0.007 0.000 0.986 29 Q CA 1.269 57.064 55.803 -0.014 0.000 0.843 29 Q CB -0.200 28.528 28.738 -0.017 0.000 0.904 29 Q HN 0.368 nan 8.270 nan 0.000 0.420 30 L N 0.966 122.187 121.223 -0.003 0.000 2.191 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 30 L C 2.619 179.495 176.870 0.009 0.000 1.103 30 L CA 1.062 55.905 54.840 0.005 0.000 0.769 30 L CB -0.696 41.372 42.059 0.015 0.000 0.908 30 L HN 0.320 nan 8.230 nan 0.000 0.438 31 S N 0.371 116.076 115.700 0.008 0.000 2.419 31 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 31 S C 1.571 176.175 174.600 0.007 0.000 1.019 31 S CA 1.436 59.643 58.200 0.011 0.000 0.982 31 S CB -0.366 62.838 63.200 0.007 0.000 0.789 31 S HN 0.760 nan 8.310 nan 0.000 0.490 32 E N 0.502 120.703 120.200 0.002 0.000 2.476 32 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 32 E C 1.259 177.858 176.600 -0.002 0.000 1.029 32 E CA 0.645 57.045 56.400 -0.000 0.000 0.896 32 E CB 0.192 29.891 29.700 -0.003 0.000 1.012 32 E HN 0.693 nan 8.360 nan 0.000 0.475 33 T N -2.770 111.783 114.554 -0.002 0.000 3.254 33 T HA 0.140 4.490 4.350 -0.000 0.000 0.267 33 T C 0.524 175.221 174.700 -0.005 0.000 0.946 33 T CA -0.372 61.725 62.100 -0.005 0.000 0.991 33 T CB -0.197 68.666 68.868 -0.008 0.000 1.205 33 T HN 0.009 nan 8.240 nan 0.000 0.494 34 N N 2.525 121.224 118.700 -0.002 0.000 2.813 34 N HA 0.285 5.025 4.740 -0.000 0.000 0.282 34 N C -2.433 173.085 175.510 0.012 0.000 1.748 34 N CA -1.200 51.849 53.050 -0.002 0.000 0.860 34 N CB 1.831 40.313 38.487 -0.009 0.000 1.204 34 N HN 0.254 nan 8.380 nan 0.000 0.490 35 P HA -0.184 nan 4.420 nan 0.000 0.218 35 P C 1.619 178.945 177.300 0.042 0.000 1.154 35 P CA 1.390 64.506 63.100 0.025 0.000 0.872 35 P CB 0.264 31.976 31.700 0.019 0.000 0.790 36 G N -0.402 108.420 108.800 0.036 0.000 2.459 36 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 36 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 36 G C 1.684 176.643 174.900 0.098 0.000 1.183 36 G CA 0.752 45.885 45.100 0.055 0.000 0.776 36 G HN 0.289 nan 8.290 nan 0.000 0.552 37 Q N -0.105 119.731 119.800 0.061 0.000 2.135 37 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 37 Q C 2.974 179.081 176.000 0.178 0.000 0.981 37 Q CA 1.331 57.191 55.803 0.094 0.000 0.856 37 Q CB -0.239 28.508 28.738 0.014 0.000 0.902 37 Q HN 0.490 nan 8.270 nan 0.000 0.425 38 A N 0.367 123.255 122.820 0.112 0.000 1.873 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 38 A C 1.942 179.595 177.584 0.114 0.000 1.186 38 A CA 1.138 53.232 52.037 0.096 0.000 0.616 38 A CB -0.566 18.466 19.000 0.054 0.000 0.823 38 A HN 0.339 nan 8.150 nan 0.000 0.442 39 I N -2.455 118.187 120.570 0.121 0.000 2.099 39 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 39 I C 2.363 178.569 176.117 0.148 0.000 1.066 39 I CA 1.824 63.191 61.300 0.113 0.000 1.324 39 I CB -0.416 37.646 38.000 0.105 0.000 1.037 39 I HN 0.692 nan 8.210 nan 0.000 0.401 40 W N 1.103 122.423 121.300 0.032 0.000 2.308 40 W HA -0.307 4.353 4.660 0.000 0.000 0.301 40 W C 2.271 178.837 176.519 0.077 0.000 1.220 40 W CA 1.559 58.933 57.345 0.048 0.000 1.240 40 W CB -0.231 29.240 29.460 0.018 0.000 1.142 40 W HN 0.135 nan 8.180 nan 0.000 0.521 41 L N 1.015 122.341 121.223 0.172 0.000 2.056 41 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 41 L C 2.392 179.230 176.870 -0.054 0.000 1.078 41 L CA 2.615 57.458 54.840 0.004 0.000 0.749 41 L CB -1.644 40.506 42.059 0.152 0.000 0.901 41 L HN 0.108 nan 8.230 nan 0.000 0.433 42 G N -1.399 107.400 108.800 -0.002 0.000 2.402 42 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 42 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 42 G C 1.464 176.348 174.900 -0.027 0.000 1.162 42 G CA 0.720 45.827 45.100 0.011 0.000 0.777 42 G HN 0.397 nan 8.290 nan 0.000 0.539 43 E N -0.040 120.116 120.200 -0.074 0.000 2.086 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 43 E C 1.949 178.447 176.600 -0.170 0.000 1.012 43 E CA 1.099 57.433 56.400 -0.111 0.000 0.812 43 E CB -0.474 29.154 29.700 -0.120 0.000 0.743 43 E HN 0.429 nan 8.360 nan 0.000 0.453 44 F N 0.141 119.793 119.950 -0.497 0.000 2.234 44 F HA -0.137 4.390 4.527 0.000 0.000 0.299 44 F C 2.090 177.766 175.800 -0.207 0.000 1.087 44 F CA 1.408 59.075 58.000 -0.554 0.000 1.340 44 F CB -0.017 38.315 39.000 -1.113 0.000 1.031 44 F HN -0.068 nan 8.300 nan 0.000 0.500 45 S N 0.164 115.910 115.700 0.077 0.000 2.481 45 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 45 S C 2.187 176.823 174.600 0.061 0.000 0.996 45 S CA 1.016 59.343 58.200 0.211 0.000 0.942 45 S CB -0.486 62.883 63.200 0.282 0.000 0.768 45 S HN 0.537 nan 8.310 nan 0.000 0.520 46 K N 2.077 122.465 120.400 -0.020 0.000 2.148 46 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 46 K C 1.911 178.463 176.600 -0.080 0.000 1.050 46 K CA 1.164 57.428 56.287 -0.039 0.000 0.942 46 K CB -0.600 31.874 32.500 -0.044 0.000 0.724 46 K HN 0.505 nan 8.250 nan 0.000 0.446 47 R N -0.852 119.563 120.500 -0.142 0.000 2.282 47 R HA 0.155 4.495 4.340 -0.000 0.000 0.195 47 R C -0.153 175.957 176.300 -0.316 0.000 0.909 47 R CA -0.011 55.968 56.100 -0.201 0.000 1.039 47 R CB 0.446 30.626 30.300 -0.199 0.000 1.015 47 R HN 0.541 nan 8.270 nan 0.000 0.513 48 H N 1.203 120.066 119.070 -0.346 0.000 2.906 48 H HA 0.264 4.820 4.556 -0.000 0.000 0.324 48 H C -2.545 172.818 175.328 0.060 0.000 0.973 48 H CA -2.286 53.640 56.048 -0.203 0.000 1.321 48 H CB 2.090 31.615 29.762 -0.394 0.000 1.535 48 H HN -0.176 nan 8.280 nan 0.000 0.518 49 P HA 0.024 nan 4.420 nan 0.000 0.267 49 P C 0.830 178.250 177.300 0.200 0.000 1.209 49 P CA 0.140 63.316 63.100 0.127 0.000 0.763 49 P CB 0.970 32.701 31.700 0.051 0.000 0.816 50 I N 2.616 123.239 120.570 0.089 0.000 3.564 50 I HA -0.124 4.046 4.170 -0.000 0.000 0.294 50 I C 1.469 177.520 176.117 -0.110 0.000 1.289 50 I CA 0.766 61.956 61.300 -0.184 0.000 1.325 50 I CB 0.131 37.824 38.000 -0.512 0.000 1.039 50 I HN 0.328 nan 8.210 nan 0.000 0.474 51 Q N 0.458 120.238 119.800 -0.033 0.000 2.297 51 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 51 Q C 0.488 176.499 176.000 0.018 0.000 0.962 51 Q CA 0.755 56.548 55.803 -0.016 0.000 0.879 51 Q CB 0.157 28.886 28.738 -0.015 0.000 0.947 51 Q HN 0.256 nan 8.270 nan 0.000 0.462 52 E N -0.277 119.952 120.200 0.048 0.000 2.028 52 E HA 0.028 4.378 4.350 -0.000 0.000 0.275 52 E C 0.611 177.279 176.600 0.113 0.000 1.171 52 E CA -0.136 56.309 56.400 0.075 0.000 1.186 52 E CB 0.137 29.888 29.700 0.084 0.000 1.256 52 E HN 0.234 nan 8.360 nan 0.000 0.474 53 S N 2.083 117.828 115.700 0.075 0.000 2.368 53 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 53 S C 1.290 175.980 174.600 0.151 0.000 1.030 53 S CA 1.416 59.661 58.200 0.076 0.000 0.999 53 S CB 0.025 63.243 63.200 0.030 0.000 0.844 53 S HN 0.333 nan 8.310 nan 0.000 0.459 54 D N 1.202 121.674 120.400 0.121 0.000 2.149 54 D HA 0.057 4.697 4.640 -0.000 0.000 0.201 54 D C 1.890 178.277 176.300 0.145 0.000 0.972 54 D CA 0.569 54.641 54.000 0.120 0.000 0.835 54 D CB -0.420 40.431 40.800 0.083 0.000 0.966 54 D HN 0.287 nan 8.370 nan 0.000 0.476 55 L N 0.105 121.419 121.223 0.151 0.000 2.131 55 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 55 L C 2.158 179.170 176.870 0.236 0.000 1.092 55 L CA 1.219 56.157 54.840 0.163 0.000 0.759 55 L CB -1.233 40.909 42.059 0.138 0.000 0.903 55 L HN 0.149 nan 8.230 nan 0.000 0.435 56 Y N -0.237 120.149 120.300 0.143 0.000 2.133 56 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 56 Y C 2.388 178.391 175.900 0.171 0.000 1.134 56 Y CA 1.525 59.742 58.100 0.195 0.000 1.133 56 Y CB -0.107 38.458 38.460 0.174 0.000 0.987 56 Y HN 0.059 nan 8.280 nan 0.000 0.502 57 L N 0.096 121.528 121.223 0.348 0.000 2.191 57 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 57 L C 2.147 179.065 176.870 0.080 0.000 1.103 57 L CA 1.574 56.524 54.840 0.184 0.000 0.769 57 L CB -0.440 41.726 42.059 0.178 0.000 0.908 57 L HN 0.339 nan 8.230 nan 0.000 0.438 58 E N 0.151 120.414 120.200 0.104 0.000 2.170 58 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 58 E C 1.225 177.871 176.600 0.076 0.000 0.981 58 E CA 0.310 56.757 56.400 0.078 0.000 0.830 58 E CB 0.113 29.864 29.700 0.085 0.000 0.775 58 E HN 0.456 nan 8.360 nan 0.000 0.470 63 E N -0.666 119.546 120.200 0.020 0.000 2.354 63 E HA 0.285 4.635 4.350 -0.000 0.000 0.203 63 E C 0.230 176.742 176.600 -0.148 0.000 0.841 63 E CA 0.095 56.501 56.400 0.011 0.000 1.046 63 E CB 1.014 30.838 29.700 0.206 0.000 1.040 63 E HN 0.081 nan 8.360 nan 0.000 0.504 64 N N 0.851 119.448 118.700 -0.172 0.000 2.732 64 N HA 0.102 4.842 4.740 -0.000 0.000 0.247 64 N C -0.100 175.319 175.510 -0.152 0.000 1.305 64 N CA 0.080 52.981 53.050 -0.248 0.000 0.762 64 N CB 0.926 39.128 38.487 -0.475 0.000 1.361 64 N HN -0.081 nan 8.380 nan 0.000 0.545 65 K N 0.411 120.745 120.400 -0.110 0.000 2.209 65 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 65 K C 1.355 177.914 176.600 -0.068 0.000 1.048 65 K CA 0.815 57.059 56.287 -0.072 0.000 0.940 65 K CB 0.443 32.911 32.500 -0.053 0.000 0.729 65 K HN 0.508 nan 8.250 nan 0.000 0.451 66 E N 1.125 121.274 120.200 -0.085 0.000 2.051 66 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 66 E C 1.932 178.496 176.600 -0.059 0.000 0.991 66 E CA 0.946 57.304 56.400 -0.071 0.000 0.799 66 E CB 0.043 29.692 29.700 -0.084 0.000 0.748 66 E HN 0.257 nan 8.360 nan 0.000 0.449 67 L N 0.359 121.538 121.223 -0.073 0.000 2.201 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 67 L C 2.485 179.344 176.870 -0.018 0.000 1.105 67 L CA 0.400 55.218 54.840 -0.037 0.000 0.775 67 L CB -0.226 41.822 42.059 -0.018 0.000 0.913 67 L HN 0.065 nan 8.230 nan 0.000 0.440 68 V N 0.135 120.030 119.914 -0.031 0.000 2.307 68 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 68 V C 2.367 178.462 176.094 0.001 0.000 1.045 68 V CA 1.607 63.902 62.300 -0.009 0.000 1.024 68 V CB -0.345 31.467 31.823 -0.019 0.000 0.651 68 V HN 0.342 nan 8.190 nan 0.000 0.449 69 L N -0.794 120.423 121.223 -0.010 0.000 2.083 69 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 69 L C 2.787 179.656 176.870 -0.003 0.000 1.083 69 L CA 1.508 56.344 54.840 -0.006 0.000 0.752 69 L CB -0.642 41.410 42.059 -0.013 0.000 0.899 69 L HN 0.205 nan 8.230 nan 0.000 0.433 70 R N 0.301 120.797 120.500 -0.007 0.000 2.073 70 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 70 R C 2.321 178.621 176.300 0.001 0.000 1.134 70 R CA 1.607 57.703 56.100 -0.006 0.000 0.952 70 R CB -0.443 29.852 30.300 -0.009 0.000 0.850 70 R HN 0.335 nan 8.270 nan 0.000 0.433 71 I N 1.047 121.623 120.570 0.010 0.000 2.208 71 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 71 I C 2.231 178.358 176.117 0.016 0.000 1.097 71 I CA 1.244 62.554 61.300 0.018 0.000 1.363 71 I CB -0.214 37.815 38.000 0.049 0.000 1.051 71 I HN 0.170 nan 8.210 nan 0.000 0.413 72 L N -0.024 121.211 121.223 0.020 0.000 2.046 72 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 72 L C 2.813 179.691 176.870 0.012 0.000 1.077 72 L CA 2.013 56.864 54.840 0.019 0.000 0.747 72 L CB -1.141 40.930 42.059 0.020 0.000 0.896 72 L HN 0.428 nan 8.230 nan 0.000 0.432 73 T N -2.066 112.492 114.554 0.007 0.000 2.851 73 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 73 T C 1.866 176.567 174.700 0.002 0.000 1.043 73 T CA 1.131 63.234 62.100 0.005 0.000 1.140 73 T CB -0.347 68.522 68.868 0.002 0.000 0.872 73 T HN 0.048 nan 8.240 nan 0.000 0.446 74 V N 3.411 123.323 119.914 -0.003 0.000 2.343 74 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 74 V C 3.076 179.165 176.094 -0.008 0.000 1.051 74 V CA 2.276 64.570 62.300 -0.010 0.000 1.036 74 V CB -0.921 30.891 31.823 -0.019 0.000 0.654 74 V HN 0.650 nan 8.190 nan 0.000 0.451 75 R N 0.894 121.391 120.500 -0.005 0.000 2.120 75 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 75 R C 2.070 178.376 176.300 0.011 0.000 1.123 75 R CA 2.320 58.419 56.100 -0.001 0.000 0.975 75 R CB -0.479 29.824 30.300 0.004 0.000 0.866 75 R HN 0.656 nan 8.270 nan 0.000 0.446 76 E N 0.377 120.585 120.200 0.013 0.000 2.158 76 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 76 E C 1.257 177.868 176.600 0.018 0.000 0.982 76 E CA 0.703 57.114 56.400 0.019 0.000 0.823 76 E CB 0.118 29.828 29.700 0.018 0.000 0.766 76 E HN 0.387 nan 8.360 nan 0.000 0.468 77 N N 0.579 119.286 118.700 0.011 0.000 2.188 77 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 77 N C 1.627 177.144 175.510 0.013 0.000 1.018 77 N CA 0.645 53.702 53.050 0.011 0.000 0.858 77 N CB -0.202 38.286 38.487 0.003 0.000 0.989 77 N HN 0.154 nan 8.380 nan 0.000 0.426 78 L N 1.222 122.451 121.223 0.009 0.000 2.027 78 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 78 L C 2.292 179.183 176.870 0.034 0.000 1.074 78 L CA 1.226 56.073 54.840 0.012 0.000 0.745 78 L CB -1.355 40.705 42.059 0.002 0.000 0.898 78 L HN 0.092 nan 8.230 nan 0.000 0.433 79 A N -0.664 122.180 122.820 0.040 0.000 1.869 79 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 79 A C 2.166 179.788 177.584 0.064 0.000 1.203 79 A CA 1.962 54.031 52.037 0.054 0.000 0.638 79 A CB -0.603 18.424 19.000 0.046 0.000 0.831 79 A HN 0.487 nan 8.150 nan 0.000 0.450 80 E N -0.818 119.414 120.200 0.054 0.000 2.110 80 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 80 E C 2.147 178.802 176.600 0.091 0.000 0.988 80 E CA 1.155 57.594 56.400 0.064 0.000 0.804 80 E CB -0.566 29.162 29.700 0.047 0.000 0.745 80 E HN 0.630 nan 8.360 nan 0.000 0.458 81 G N 0.470 109.312 108.800 0.071 0.000 2.403 81 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 81 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 81 G C 1.694 176.651 174.900 0.094 0.000 1.154 81 G CA 0.496 45.635 45.100 0.066 0.000 0.784 81 G HN 0.176 nan 8.290 nan 0.000 0.538 82 V N -0.152 119.822 119.914 0.101 0.000 3.151 82 V HA 0.246 4.366 4.120 -0.000 0.000 0.241 82 V C 2.650 178.874 176.094 0.216 0.000 1.173 82 V CA 0.160 62.517 62.300 0.095 0.000 1.154 82 V CB 0.153 32.002 31.823 0.044 0.000 0.898 82 V HN 0.263 nan 8.190 nan 0.000 0.473 83 L N 0.011 121.337 121.223 0.172 0.000 1.955 83 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 83 L C 2.440 179.398 176.870 0.147 0.000 1.072 83 L CA 2.220 57.142 54.840 0.138 0.000 0.755 83 L CB -0.670 41.443 42.059 0.090 0.000 0.888 83 L HN 0.366 nan 8.230 nan 0.000 0.432 84 E N -0.585 119.688 120.200 0.123 0.000 2.271 84 E HA -0.292 4.058 4.350 -0.000 0.000 0.209 84 E C 1.796 178.322 176.600 -0.124 0.000 1.046 84 E CA 2.010 58.386 56.400 -0.040 0.000 0.840 84 E CB -0.176 29.428 29.700 -0.159 0.000 0.738 84 E HN 0.413 nan 8.360 nan 0.000 0.470 85 F N -0.726 119.226 119.950 0.004 0.000 2.698 85 F HA 0.108 4.635 4.527 -0.000 0.000 0.295 85 F C 1.731 177.530 175.800 -0.001 0.000 1.124 85 F CA 0.232 58.233 58.000 0.002 0.000 1.426 85 F CB 0.065 39.068 39.000 0.005 0.000 1.120 85 F HN -0.048 nan 8.300 nan 0.000 0.583 86 L N 0.100 121.425 121.223 0.170 0.000 2.093 86 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 86 L C -0.314 176.583 176.870 0.045 0.000 1.085 86 L CA 0.902 55.799 54.840 0.094 0.000 0.755 86 L CB -1.936 40.164 42.059 0.068 0.000 0.904 86 L HN 0.066 nan 8.230 nan 0.000 0.435 87 P HA -0.125 nan 4.420 nan 0.000 0.213 87 P C 0.877 178.174 177.300 -0.004 0.000 1.170 87 P CA 1.829 64.926 63.100 -0.006 0.000 0.898 87 P CB -0.180 31.507 31.700 -0.023 0.000 0.787 91 L N 1.898 123.112 121.223 -0.015 0.000 2.093 91 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 91 L C 2.366 179.227 176.870 -0.015 0.000 1.085 91 L CA 3.154 57.981 54.840 -0.021 0.000 0.755 91 L CB -0.334 41.708 42.059 -0.027 0.000 0.904 91 L HN 0.556 nan 8.230 nan 0.000 0.435 92 S N -2.050 113.645 115.700 -0.009 0.000 2.425 92 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 92 S C 1.892 176.487 174.600 -0.008 0.000 1.024 92 S CA 0.516 58.711 58.200 -0.007 0.000 0.951 92 S CB -0.520 62.679 63.200 -0.001 0.000 0.796 92 S HN 0.621 nan 8.310 nan 0.000 0.498 93 Q N 0.618 120.414 119.800 -0.008 0.000 2.135 93 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 93 Q C 2.014 178.004 176.000 -0.016 0.000 0.981 93 Q CA 1.646 57.442 55.803 -0.013 0.000 0.856 93 Q CB -0.380 28.351 28.738 -0.012 0.000 0.902 93 Q HN 0.624 nan 8.270 nan 0.000 0.425 94 I N 0.321 120.883 120.570 -0.013 0.000 2.353 94 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 94 I C 2.107 178.220 176.117 -0.006 0.000 1.119 94 I CA 0.966 62.261 61.300 -0.009 0.000 1.417 94 I CB -0.042 37.952 38.000 -0.011 0.000 1.078 94 I HN 0.118 nan 8.210 nan 0.000 0.421 95 K N 0.397 120.791 120.400 -0.009 0.000 2.002 95 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 95 K C 2.457 179.051 176.600 -0.011 0.000 1.048 95 K CA 1.939 58.222 56.287 -0.007 0.000 0.930 95 K CB -0.561 31.934 32.500 -0.008 0.000 0.714 95 K HN 0.386 nan 8.250 nan 0.000 0.438 96 Q N 1.034 120.823 119.800 -0.018 0.000 2.181 96 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 96 Q C 2.049 178.021 176.000 -0.047 0.000 0.980 96 Q CA 2.275 58.061 55.803 -0.028 0.000 0.862 96 Q CB -0.902 27.819 28.738 -0.029 0.000 0.905 96 Q HN 0.328 nan 8.270 nan 0.000 0.429 97 S N 0.186 115.856 115.700 -0.050 0.000 2.357 97 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 97 S C 1.921 176.492 174.600 -0.048 0.000 1.031 97 S CA 1.038 59.182 58.200 -0.092 0.000 0.982 97 S CB -0.260 62.904 63.200 -0.060 0.000 0.853 97 S HN 0.763 nan 8.310 nan 0.000 0.458 98 N N 1.344 120.054 118.700 0.016 0.000 2.061 98 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 98 N C 1.778 177.317 175.510 0.049 0.000 1.030 98 N CA 1.520 54.604 53.050 0.057 0.000 0.856 98 N CB -1.116 37.392 38.487 0.035 0.000 1.023 98 N HN 0.490 nan 8.380 nan 0.000 0.424 99 G N 0.589 109.396 108.800 0.012 0.000 2.418 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 99 G C 1.495 176.394 174.900 -0.002 0.000 1.158 99 G CA 0.677 45.781 45.100 0.006 0.000 0.771 99 G HN 0.292 nan 8.290 nan 0.000 0.545 100 N N 0.011 118.680 118.700 -0.052 0.000 2.223 100 N HA -0.039 4.701 4.740 -0.000 0.000 0.185 100 N C 1.754 177.248 175.510 -0.027 0.000 1.016 100 N CA 0.914 53.913 53.050 -0.084 0.000 0.863 100 N CB -0.415 37.960 38.487 -0.187 0.000 0.983 100 N HN 0.602 nan 8.380 nan 0.000 0.429 101 H N -0.188 118.881 119.070 -0.003 0.000 2.399 101 H HA 0.231 4.787 4.556 -0.000 0.000 0.300 101 H C 1.871 177.197 175.328 -0.002 0.000 1.048 101 H CA 0.294 56.340 56.048 -0.003 0.000 1.370 101 H CB 0.380 30.140 29.762 -0.003 0.000 1.428 101 H HN 0.033 nan 8.280 nan 0.000 0.534 102 R N 0.457 121.039 120.500 0.136 0.000 2.117 102 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 102 R C 2.257 178.587 176.300 0.050 0.000 1.143 102 R CA 1.214 57.355 56.100 0.068 0.000 0.968 102 R CB -0.077 30.251 30.300 0.047 0.000 0.863 102 R HN 0.230 nan 8.270 nan 0.000 0.444 103 R N 0.082 120.610 120.500 0.046 0.000 2.148 103 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 103 R C 2.421 178.741 176.300 0.034 0.000 1.088 103 R CA 1.468 57.585 56.100 0.029 0.000 0.985 103 R CB 0.024 30.334 30.300 0.016 0.000 0.880 103 R HN 0.264 nan 8.270 nan 0.000 0.451 104 S N 0.519 116.252 115.700 0.055 0.000 2.406 104 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 104 S C 1.924 176.549 174.600 0.041 0.000 1.020 104 S CA 0.802 59.035 58.200 0.055 0.000 0.965 104 S CB -0.248 63.010 63.200 0.097 0.000 0.798 104 S HN 0.310 nan 8.310 nan 0.000 0.488 105 L N 1.356 122.603 121.223 0.040 0.000 1.943 105 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 105 L C 2.329 179.209 176.870 0.016 0.000 1.074 105 L CA 1.957 56.810 54.840 0.022 0.000 0.759 105 L CB -1.065 41.005 42.059 0.018 0.000 0.888 105 L HN 0.358 nan 8.230 nan 0.000 0.433 106 L N 0.301 121.534 121.223 0.017 0.000 2.010 106 L HA -0.180 4.160 4.340 -0.000 0.000 0.219 106 L C 1.514 178.391 176.870 0.011 0.000 1.077 106 L CA 2.136 56.983 54.840 0.012 0.000 0.773 106 L CB -1.353 40.713 42.059 0.012 0.000 0.892 106 L HN 0.779 nan 8.230 nan 0.000 0.436 107 E N 0.000 120.208 120.200 0.013 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.407 56.400 0.011 0.000 0.976 107 E CB 0.000 29.707 29.700 0.011 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440