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 2pwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.794 120.605 119.800 0.018 0.000 2.348 2 Q HA 0.653 4.993 4.340 0.001 0.000 0.265 2 Q C -1.038 174.979 176.000 0.028 0.000 0.998 2 Q CA -0.577 55.239 55.803 0.022 0.000 0.831 2 Q CB 0.769 29.526 28.738 0.032 0.000 1.251 2 Q HN 0.363 nan 8.270 nan 0.000 0.456 3 I N 4.172 124.754 120.570 0.019 0.000 2.382 3 I HA 0.266 4.437 4.170 0.001 0.000 0.286 3 I C 0.495 176.625 176.117 0.021 0.000 1.002 3 I CA -0.742 60.572 61.300 0.023 0.000 1.135 3 I CB 1.736 39.739 38.000 0.005 0.000 1.288 3 I HN 0.671 nan 8.210 nan 0.000 0.448 4 T N 3.507 118.095 114.554 0.056 0.000 2.788 4 T HA 0.472 4.822 4.350 0.001 0.000 0.280 4 T C 0.452 175.130 174.700 -0.037 0.000 0.984 4 T CA -0.512 61.611 62.100 0.038 0.000 0.972 4 T CB 1.352 70.356 68.868 0.226 0.000 1.039 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.486 120.592 121.223 -0.241 0.000 3.122 5 L HA 0.331 4.671 4.340 0.001 0.000 0.274 5 L C 1.042 177.738 176.870 -0.289 0.000 1.222 5 L CA -0.567 54.125 54.840 -0.246 0.000 1.028 5 L CB -0.117 41.774 42.059 -0.280 0.000 1.386 5 L HN 0.761 nan 8.230 nan 0.000 0.578 6 W N 1.124 122.418 121.300 -0.009 0.000 2.392 6 W HA -0.085 4.573 4.660 -0.004 0.000 0.279 6 W C 1.346 177.859 176.519 -0.010 0.000 1.225 6 W CA 0.352 57.691 57.345 -0.010 0.000 1.233 6 W CB 0.024 29.480 29.460 -0.007 0.000 1.122 6 W HN 0.248 nan 8.180 nan 0.000 0.561 7 Q N 0.018 119.922 119.800 0.173 0.000 2.445 7 Q HA 0.490 4.830 4.340 0.001 0.000 0.281 7 Q C -0.362 175.661 176.000 0.038 0.000 1.101 7 Q CA -1.223 54.637 55.803 0.095 0.000 0.833 7 Q CB 1.062 29.855 28.738 0.091 0.000 1.416 7 Q HN -0.042 nan 8.270 nan 0.000 0.451 8 R N 1.589 122.102 120.500 0.021 0.000 2.522 8 R HA 0.105 4.445 4.340 0.001 0.000 0.284 8 R C -1.897 174.406 176.300 0.004 0.000 1.032 8 R CA -1.035 55.066 56.100 0.002 0.000 1.049 8 R CB -0.052 30.248 30.300 0.000 0.000 0.956 8 R HN 0.403 nan 8.270 nan 0.000 0.422 9 P HA 0.068 nan 4.420 nan 0.000 0.237 9 P C -0.690 176.607 177.300 -0.005 0.000 1.788 9 P CA 0.178 63.275 63.100 -0.005 0.000 1.061 9 P CB 0.065 31.755 31.700 -0.018 0.000 1.967 10 L N 3.018 124.242 121.223 0.001 0.000 2.290 10 L HA 0.433 4.773 4.340 0.001 0.000 0.284 10 L C 0.879 177.751 176.870 0.003 0.000 1.078 10 L CA -0.669 54.172 54.840 0.001 0.000 0.815 10 L CB 1.383 43.444 42.059 0.003 0.000 1.162 10 L HN 0.117 nan 8.230 nan 0.000 0.435 11 V N -0.503 119.412 119.914 0.001 0.000 3.141 11 V HA 0.620 4.741 4.120 0.001 0.000 0.312 11 V C -0.134 175.963 176.094 0.005 0.000 1.157 11 V CA -0.680 61.623 62.300 0.005 0.000 1.041 11 V CB 1.963 33.787 31.823 0.002 0.000 1.071 11 V HN 0.601 nan 8.190 nan 0.000 0.441 12 T N 3.850 118.410 114.554 0.010 0.000 2.806 12 T HA 0.694 5.044 4.350 0.001 0.000 0.290 12 T C 0.002 174.710 174.700 0.013 0.000 0.966 12 T CA 0.057 62.162 62.100 0.010 0.000 1.060 12 T CB 0.607 69.482 68.868 0.012 0.000 0.927 12 T HN 0.934 nan 8.240 nan 0.000 0.485 13 I N -0.211 120.363 120.570 0.007 0.000 2.910 13 I HA 0.804 4.974 4.170 0.001 0.000 0.310 13 I C -0.592 175.528 176.117 0.004 0.000 1.043 13 I CA -1.283 60.022 61.300 0.008 0.000 1.053 13 I CB 2.098 40.100 38.000 0.003 0.000 1.242 13 I HN 0.378 nan 8.210 nan 0.000 0.452 14 K N 4.513 124.916 120.400 0.005 0.000 2.426 14 K HA 0.724 5.045 4.320 0.001 0.000 0.254 14 K C -1.885 174.712 176.600 -0.006 0.000 0.936 14 K CA -0.672 55.615 56.287 -0.001 0.000 0.801 14 K CB 2.276 34.777 32.500 0.002 0.000 1.139 14 K HN 0.840 nan 8.250 nan 0.000 0.424 15 I N 2.563 123.123 120.570 -0.015 0.000 2.722 15 I HA 0.350 4.520 4.170 0.001 0.000 0.292 15 I C 0.255 176.353 176.117 -0.033 0.000 1.267 15 I CA 0.030 61.315 61.300 -0.025 0.000 1.036 15 I CB 1.917 39.897 38.000 -0.033 0.000 1.281 15 I HN 0.871 nan 8.210 nan 0.000 0.423 16 G N 4.587 113.367 108.800 -0.035 0.000 2.283 16 G HA2 -0.116 3.844 3.960 0.001 0.000 0.280 16 G HA3 -0.116 3.844 3.960 0.001 0.000 0.280 16 G C 1.066 175.951 174.900 -0.025 0.000 1.029 16 G CA 0.686 45.764 45.100 -0.036 0.000 0.840 16 G HN 2.136 nan 8.290 nan 0.000 0.505 17 G N -2.492 106.297 108.800 -0.018 0.000 2.179 17 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 17 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 17 G C 0.232 175.125 174.900 -0.013 0.000 0.977 17 G CA 1.118 46.210 45.100 -0.013 0.000 0.641 17 G HN 1.123 nan 8.290 nan 0.000 0.533 18 Q N -0.172 119.618 119.800 -0.017 0.000 2.309 18 Q HA 0.660 5.000 4.340 0.001 0.000 0.264 18 Q C 0.467 176.460 176.000 -0.013 0.000 1.008 18 Q CA -0.587 55.207 55.803 -0.016 0.000 0.853 18 Q CB 1.736 30.462 28.738 -0.021 0.000 1.314 18 Q HN 0.421 nan 8.270 nan 0.000 0.448 19 L N 2.036 123.253 121.223 -0.009 0.000 2.326 19 L HA 0.445 4.785 4.340 0.001 0.000 0.278 19 L C 0.279 177.144 176.870 -0.009 0.000 1.092 19 L CA -0.066 54.770 54.840 -0.006 0.000 0.810 19 L CB 0.521 42.578 42.059 -0.003 0.000 1.153 19 L HN 0.340 nan 8.230 nan 0.000 0.439 20 K N 1.876 122.271 120.400 -0.008 0.000 2.480 20 K HA 0.401 4.722 4.320 0.001 0.000 0.258 20 K C -1.218 175.378 176.600 -0.006 0.000 0.990 20 K CA -0.884 55.397 56.287 -0.010 0.000 0.857 20 K CB 2.661 35.152 32.500 -0.015 0.000 1.384 20 K HN 0.453 nan 8.250 nan 0.000 0.446 21 E N 0.994 121.190 120.200 -0.007 0.000 2.197 21 E HA 0.570 4.920 4.350 0.001 0.000 0.281 21 E C -1.528 175.068 176.600 -0.007 0.000 0.995 21 E CA -0.589 55.808 56.400 -0.005 0.000 0.808 21 E CB 1.287 30.984 29.700 -0.004 0.000 1.093 21 E HN 0.616 nan 8.360 nan 0.000 0.394 22 A N 3.956 126.772 122.820 -0.006 0.000 2.539 22 A HA 0.495 4.815 4.320 0.001 0.000 0.296 22 A C -1.733 175.845 177.584 -0.009 0.000 1.073 22 A CA -0.801 51.231 52.037 -0.009 0.000 0.700 22 A CB 1.354 20.348 19.000 -0.009 0.000 1.296 22 A HN 0.582 nan 8.150 nan 0.000 0.405 23 L N 1.604 122.820 121.223 -0.012 0.000 2.276 23 L HA 0.519 4.859 4.340 0.001 0.000 0.286 23 L C -0.648 176.212 176.870 -0.017 0.000 1.061 23 L CA -0.200 54.632 54.840 -0.014 0.000 0.807 23 L CB 0.575 42.624 42.059 -0.016 0.000 1.177 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.123 126.335 121.223 -0.018 0.000 2.325 24 L HA 0.286 4.626 4.340 0.001 0.000 0.284 24 L C -0.391 176.465 176.870 -0.024 0.000 1.089 24 L CA -0.071 54.756 54.840 -0.022 0.000 0.836 24 L CB 0.377 42.420 42.059 -0.025 0.000 1.184 24 L HN 0.587 nan 8.230 nan 0.000 0.444 25 D N 2.241 122.627 120.400 -0.023 0.000 2.446 25 D HA 0.101 4.742 4.640 0.001 0.000 0.251 25 D C 1.131 177.417 176.300 -0.023 0.000 1.137 25 D CA -0.377 53.608 54.000 -0.025 0.000 0.890 25 D CB 1.516 42.301 40.800 -0.025 0.000 1.071 25 D HN 0.580 nan 8.370 nan 0.000 0.528 26 T N -0.238 114.302 114.554 -0.024 0.000 3.072 26 T HA 0.047 4.398 4.350 0.001 0.000 0.266 26 T C 1.710 176.399 174.700 -0.018 0.000 1.127 26 T CA 0.664 62.753 62.100 -0.018 0.000 1.107 26 T CB 0.145 69.004 68.868 -0.015 0.000 0.910 26 T HN 0.291 nan 8.240 nan 0.000 0.513 27 G N 0.932 109.717 108.800 -0.025 0.000 2.623 27 G HA2 0.430 4.391 3.960 0.001 0.000 0.214 27 G HA3 0.430 4.391 3.960 0.001 0.000 0.214 27 G C 0.619 175.503 174.900 -0.027 0.000 1.138 27 G CA 0.051 45.135 45.100 -0.027 0.000 0.794 27 G HN 0.800 nan 8.290 nan 0.000 0.535 28 A N 0.803 123.608 122.820 -0.025 0.000 2.309 28 A HA 0.458 4.779 4.320 0.001 0.000 0.290 28 A C 0.834 178.411 177.584 -0.012 0.000 1.206 28 A CA -0.354 51.669 52.037 -0.023 0.000 0.850 28 A CB 0.507 19.494 19.000 -0.023 0.000 1.118 28 A HN 0.098 nan 8.150 nan 0.000 0.523 29 D N 1.127 121.523 120.400 -0.007 0.000 2.178 29 D HA -0.054 4.587 4.640 0.001 0.000 0.202 29 D C 0.167 176.473 176.300 0.010 0.000 0.974 29 D CA 1.438 55.441 54.000 0.005 0.000 0.841 29 D CB 0.259 41.067 40.800 0.014 0.000 0.953 29 D HN 0.638 nan 8.370 nan 0.000 0.478 30 D N -0.575 119.830 120.400 0.008 0.000 2.467 30 D HA 0.268 4.908 4.640 0.001 0.000 0.245 30 D C -0.327 175.979 176.300 0.010 0.000 1.038 30 D CA -0.342 53.667 54.000 0.016 0.000 1.038 30 D CB 1.508 42.323 40.800 0.025 0.000 1.278 30 D HN -0.275 nan 8.370 nan 0.000 0.564 31 T N 0.599 115.163 114.554 0.017 0.000 2.758 31 T HA 0.465 4.816 4.350 0.001 0.000 0.285 31 T C -0.241 174.469 174.700 0.016 0.000 0.981 31 T CA -0.624 61.484 62.100 0.013 0.000 0.965 31 T CB 0.861 69.739 68.868 0.017 0.000 0.927 31 T HN 0.277 nan 8.240 nan 0.000 0.448 32 V N 3.199 123.116 119.914 0.005 0.000 2.525 32 V HA 0.718 4.838 4.120 0.001 0.000 0.299 32 V C -0.868 175.221 176.094 -0.008 0.000 1.034 32 V CA -0.990 61.312 62.300 0.003 0.000 0.863 32 V CB 1.092 32.913 31.823 -0.004 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 2.813 124.030 121.223 -0.011 0.000 2.330 33 L HA 0.637 4.977 4.340 0.001 0.000 0.271 33 L C 0.636 177.488 176.870 -0.030 0.000 1.013 33 L CA -0.792 54.034 54.840 -0.023 0.000 0.816 33 L CB 1.890 43.929 42.059 -0.033 0.000 1.287 33 L HN 0.688 nan 8.230 nan 0.000 0.435 34 E N 0.630 120.810 120.200 -0.032 0.000 2.438 34 E HA -0.070 4.281 4.350 0.001 0.000 0.261 34 E C -0.359 176.212 176.600 -0.047 0.000 1.103 34 E CA -0.104 56.274 56.400 -0.036 0.000 0.959 34 E CB 0.430 30.111 29.700 -0.032 0.000 0.958 34 E HN 0.351 nan 8.360 nan 0.000 0.447 35 E N 2.321 122.492 120.200 -0.049 0.000 2.765 35 E HA -0.070 4.280 4.350 0.001 0.000 0.256 35 E C -0.626 175.936 176.600 -0.064 0.000 0.935 35 E CA 0.960 57.324 56.400 -0.059 0.000 0.954 35 E CB 0.013 29.682 29.700 -0.051 0.000 0.908 35 E HN 0.435 nan 8.360 nan 0.000 0.500 36 M N 1.422 120.970 119.600 -0.085 0.000 2.833 36 M HA 0.381 4.862 4.480 0.001 0.000 0.270 36 M C -0.982 175.241 176.300 -0.129 0.000 1.209 36 M CA -0.958 54.285 55.300 -0.095 0.000 0.826 36 M CB 1.619 34.160 32.600 -0.099 0.000 1.657 36 M HN 0.204 nan 8.290 nan 0.000 0.492 37 S N 1.306 116.936 115.700 -0.117 0.000 2.475 37 S HA 0.745 5.216 4.470 0.001 0.000 0.281 37 S C -1.009 173.466 174.600 -0.209 0.000 1.198 37 S CA -0.577 57.548 58.200 -0.125 0.000 1.063 37 S CB 0.086 63.248 63.200 -0.063 0.000 0.972 37 S HN 0.604 nan 8.310 nan 0.000 0.486 38 L N 5.588 126.602 121.223 -0.349 0.000 2.354 38 L HA 0.632 4.972 4.340 0.001 0.000 0.264 38 L C -2.004 174.750 176.870 -0.192 0.000 1.008 38 L CA -2.301 52.279 54.840 -0.432 0.000 0.819 38 L CB 2.291 43.761 42.059 -0.982 0.000 1.339 38 L HN 0.537 nan 8.230 nan 0.000 0.420 39 P HA 0.418 nan 4.420 nan 0.000 0.276 39 P C 0.002 177.422 177.300 0.200 0.000 1.244 39 P CA 0.201 63.340 63.100 0.066 0.000 0.801 39 P CB 1.227 32.952 31.700 0.042 0.000 1.006 40 G N 0.917 109.831 108.800 0.190 0.000 2.660 40 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 40 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 40 G C -0.792 174.255 174.900 0.245 0.000 1.345 40 G CA -0.763 44.455 45.100 0.197 0.000 0.877 40 G HN 0.717 nan 8.290 nan 0.000 0.549 41 R N -0.162 120.428 120.500 0.149 0.000 2.532 41 R HA 0.609 4.949 4.340 0.001 0.000 0.272 41 R C 0.274 176.579 176.300 0.008 0.000 1.032 41 R CA -0.124 56.004 56.100 0.047 0.000 1.089 41 R CB 1.076 31.340 30.300 -0.060 0.000 1.098 41 R HN 0.743 nan 8.270 nan 0.000 0.526 42 W N 1.208 122.331 121.300 -0.293 0.000 2.902 42 W HA 0.566 5.226 4.660 0.001 0.000 0.346 42 W C -1.162 175.200 176.519 -0.262 0.000 1.139 42 W CA -1.042 55.990 57.345 -0.521 0.000 1.139 42 W CB 0.740 29.579 29.460 -1.034 0.000 1.439 42 W HN 0.501 nan 8.180 nan 0.000 0.558 43 K N 2.018 122.415 120.400 -0.004 0.000 2.395 43 K HA 0.616 4.936 4.320 0.001 0.000 0.247 43 K C -2.791 173.919 176.600 0.183 0.000 0.973 43 K CA -1.727 54.522 56.287 -0.064 0.000 0.828 43 K CB 2.660 35.130 32.500 -0.049 0.000 1.272 43 K HN 0.086 nan 8.250 nan 0.000 0.439 44 P HA 0.234 nan 4.420 nan 0.000 0.282 44 P C -1.543 175.835 177.300 0.129 0.000 1.249 44 P CA -0.392 62.832 63.100 0.207 0.000 0.806 44 P CB 1.279 33.046 31.700 0.112 0.000 0.984 45 K N 2.414 122.895 120.400 0.136 0.000 2.525 45 K HA 0.508 4.828 4.320 0.001 0.000 0.254 45 K C -1.065 175.603 176.600 0.113 0.000 0.934 45 K CA -0.468 55.881 56.287 0.104 0.000 0.802 45 K CB 1.255 33.812 32.500 0.096 0.000 1.295 45 K HN 0.220 nan 8.250 nan 0.000 0.433 46 M N 5.674 125.352 119.600 0.129 0.000 2.180 46 M HA 0.442 4.923 4.480 0.001 0.000 0.350 46 M C -0.273 176.189 176.300 0.270 0.000 1.125 46 M CA -0.711 54.712 55.300 0.204 0.000 1.031 46 M CB 0.495 33.210 32.600 0.192 0.000 1.623 46 M HN 0.678 nan 8.290 nan 0.000 0.451 47 I N -0.443 120.257 120.570 0.217 0.000 2.509 47 I HA 0.841 5.012 4.170 0.001 0.000 0.293 47 I C 0.296 176.268 176.117 -0.242 0.000 1.020 47 I CA -0.939 60.402 61.300 0.068 0.000 1.088 47 I CB 2.057 40.058 38.000 0.001 0.000 1.267 47 I HN 0.677 nan 8.210 nan 0.000 0.430 48 G N 3.688 112.029 108.800 -0.765 0.000 2.356 48 G HA2 0.604 4.564 3.960 0.001 0.000 0.312 48 G HA3 0.604 4.564 3.960 0.001 0.000 0.312 48 G C -0.107 174.405 174.900 -0.647 0.000 1.096 48 G CA -0.416 43.698 45.100 -1.643 0.000 0.950 48 G HN 1.026 nan 8.290 nan 0.000 0.428 49 G N 1.260 109.780 108.800 -0.465 0.000 2.753 49 G HA2 0.412 4.373 3.960 0.001 0.000 0.285 49 G HA3 0.412 4.373 3.960 0.001 0.000 0.285 49 G C 0.915 175.700 174.900 -0.191 0.000 1.344 49 G CA -0.644 44.310 45.100 -0.244 0.000 1.050 49 G HN 0.471 nan 8.290 nan 0.000 0.532 50 I N 0.274 120.773 120.570 -0.118 0.000 2.335 50 I HA -0.022 4.149 4.170 0.001 0.000 0.251 50 I C 2.286 178.365 176.117 -0.063 0.000 1.129 50 I CA 2.159 63.411 61.300 -0.080 0.000 1.402 50 I CB -0.324 37.642 38.000 -0.057 0.000 1.069 50 I HN 0.433 nan 8.210 nan 0.000 0.424 51 G N -0.902 107.862 108.800 -0.060 0.000 3.088 51 G HA2 0.533 4.494 3.960 0.001 0.000 0.217 51 G HA3 0.533 4.494 3.960 0.001 0.000 0.217 51 G C 0.638 175.528 174.900 -0.018 0.000 1.159 51 G CA 0.393 45.474 45.100 -0.031 0.000 0.760 51 G HN 0.861 nan 8.290 nan 0.000 0.550 52 G N -1.002 107.768 108.800 -0.051 0.000 2.346 52 G HA2 0.218 4.178 3.960 0.001 0.000 0.294 52 G HA3 0.218 4.178 3.960 0.001 0.000 0.294 52 G C -1.295 173.568 174.900 -0.061 0.000 1.294 52 G CA -1.199 43.907 45.100 0.010 0.000 0.962 52 G HN 0.084 nan 8.290 nan 0.000 0.508 53 F N 0.631 120.583 119.950 0.004 0.000 2.379 53 F HA 0.773 5.300 4.527 0.001 0.000 0.332 53 F C 1.165 176.969 175.800 0.007 0.000 1.096 53 F CA -0.001 58.003 58.000 0.006 0.000 1.105 53 F CB 1.572 40.576 39.000 0.008 0.000 1.189 53 F HN 0.601 nan 8.300 nan 0.000 0.515 54 I N -0.500 120.169 120.570 0.164 0.000 2.969 54 I HA 0.556 4.726 4.170 0.001 0.000 0.307 54 I C -1.227 174.956 176.117 0.109 0.000 1.149 54 I CA -1.325 60.037 61.300 0.103 0.000 1.008 54 I CB 2.184 40.209 38.000 0.042 0.000 1.232 54 I HN 0.410 nan 8.210 nan 0.000 0.435 55 K N 3.708 124.157 120.400 0.083 0.000 2.276 55 K HA 0.614 4.934 4.320 0.001 0.000 0.283 55 K C -0.663 175.963 176.600 0.043 0.000 1.044 55 K CA -0.441 55.894 56.287 0.079 0.000 0.944 55 K CB 1.116 33.665 32.500 0.082 0.000 1.012 55 K HN 0.637 nan 8.250 nan 0.000 0.472 56 V N 0.720 120.661 119.914 0.044 0.000 3.158 56 V HA 0.619 4.739 4.120 0.001 0.000 0.311 56 V C -0.864 175.213 176.094 -0.029 0.000 1.181 56 V CA -1.293 61.000 62.300 -0.011 0.000 1.054 56 V CB 1.767 33.591 31.823 0.002 0.000 1.085 56 V HN 0.734 nan 8.190 nan 0.000 0.446 57 R N 1.389 121.793 120.500 -0.160 0.000 2.265 57 R HA 0.490 4.831 4.340 0.001 0.000 0.319 57 R C -0.669 175.611 176.300 -0.032 0.000 1.006 57 R CA -0.376 55.564 56.100 -0.267 0.000 0.880 57 R CB 1.500 31.287 30.300 -0.855 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.335 123.166 119.800 0.052 0.000 2.347 58 Q HA 0.237 4.577 4.340 0.001 0.000 0.262 58 Q C -1.537 174.441 176.000 -0.036 0.000 0.980 58 Q CA -0.572 55.270 55.803 0.066 0.000 0.867 58 Q CB 0.843 29.633 28.738 0.087 0.000 1.242 58 Q HN 0.509 nan 8.270 nan 0.000 0.453 59 Y N 2.223 122.597 120.300 0.123 0.000 2.335 59 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 59 Y C -0.228 175.718 175.900 0.076 0.000 0.977 59 Y CA -0.813 57.356 58.100 0.115 0.000 1.114 59 Y CB 1.466 39.977 38.460 0.085 0.000 1.182 59 Y HN 0.570 nan 8.280 nan 0.000 0.463 60 D N 1.925 122.441 120.400 0.194 0.000 2.217 60 D HA 0.189 4.829 4.640 0.001 0.000 0.248 60 D C -0.242 176.126 176.300 0.113 0.000 1.008 60 D CA -0.419 53.656 54.000 0.125 0.000 0.914 60 D CB 1.508 42.357 40.800 0.081 0.000 1.182 60 D HN 0.609 nan 8.370 nan 0.000 0.451 61 Q N 0.038 119.887 119.800 0.081 0.000 2.478 61 Q HA -0.157 4.183 4.340 0.001 0.000 0.286 61 Q C -0.875 175.161 176.000 0.060 0.000 1.299 61 Q CA 0.269 56.109 55.803 0.062 0.000 0.826 61 Q CB -0.561 28.210 28.738 0.055 0.000 1.199 61 Q HN 0.359 nan 8.270 nan 0.000 0.451 62 I N 1.513 122.120 120.570 0.061 0.000 2.353 62 I HA 0.194 4.364 4.170 0.001 0.000 0.293 62 I C 0.496 176.629 176.117 0.026 0.000 0.992 62 I CA -0.566 60.760 61.300 0.042 0.000 1.268 62 I CB 1.028 39.052 38.000 0.040 0.000 1.387 62 I HN 0.125 nan 8.210 nan 0.000 0.478 63 L N 7.552 128.784 121.223 0.016 0.000 2.410 63 L HA 0.364 4.705 4.340 0.001 0.000 0.273 63 L C 0.032 176.906 176.870 0.006 0.000 1.152 63 L CA 0.583 55.430 54.840 0.013 0.000 0.855 63 L CB 0.332 42.397 42.059 0.009 0.000 1.129 63 L HN 0.446 nan 8.230 nan 0.000 0.463 64 I N 2.324 122.901 120.570 0.012 0.000 2.722 64 I HA 0.356 4.527 4.170 0.001 0.000 0.292 64 I C -1.115 175.014 176.117 0.021 0.000 1.267 64 I CA -0.445 60.861 61.300 0.010 0.000 1.036 64 I CB 1.891 39.896 38.000 0.008 0.000 1.281 64 I HN 0.634 nan 8.210 nan 0.000 0.423 65 E N 7.101 127.314 120.200 0.021 0.000 2.179 65 E HA 0.587 4.937 4.350 0.001 0.000 0.275 65 E C -1.524 175.101 176.600 0.042 0.000 0.945 65 E CA -0.772 55.650 56.400 0.036 0.000 0.792 65 E CB 1.760 31.476 29.700 0.026 0.000 1.125 65 E HN 0.549 nan 8.360 nan 0.000 0.397 66 I N 4.224 124.835 120.570 0.068 0.000 2.448 66 I HA 0.171 4.341 4.170 0.001 0.000 0.281 66 I C -0.203 175.967 176.117 0.088 0.000 1.027 66 I CA -0.631 60.700 61.300 0.052 0.000 1.111 66 I CB 1.551 39.565 38.000 0.023 0.000 1.236 66 I HN 0.758 nan 8.210 nan 0.000 0.452 67 C N 5.727 125.070 119.300 0.071 0.000 4.114 67 C HA -0.189 4.271 4.460 0.001 0.000 0.300 67 C C 1.669 176.774 174.990 0.192 0.000 1.423 67 C CA 0.800 59.880 59.018 0.103 0.000 2.034 67 C CB -2.237 25.544 27.740 0.069 0.000 1.299 67 C HN 1.401 nan 8.230 nan 0.000 0.727 68 G N -0.262 108.611 108.800 0.122 0.000 2.205 68 G HA2 -0.253 3.707 3.960 0.001 0.000 0.261 68 G HA3 -0.253 3.707 3.960 0.001 0.000 0.261 68 G C -0.252 174.661 174.900 0.022 0.000 0.980 68 G CA 0.740 45.878 45.100 0.063 0.000 0.632 68 G HN 1.091 nan 8.290 nan 0.000 0.533 69 H N 1.355 120.427 119.070 0.003 0.000 2.723 69 H HA 0.521 5.078 4.556 0.001 0.000 0.294 69 H C 0.625 175.955 175.328 0.003 0.000 1.079 69 H CA -0.071 55.980 56.048 0.003 0.000 1.411 69 H CB 0.794 30.558 29.762 0.004 0.000 1.439 69 H HN 0.219 nan 8.280 nan 0.000 0.474 70 K N 2.265 122.702 120.400 0.063 0.000 2.350 70 K HA 0.582 4.902 4.320 0.001 0.000 0.279 70 K C -0.333 176.300 176.600 0.055 0.000 1.027 70 K CA -0.323 55.991 56.287 0.044 0.000 0.969 70 K CB 0.983 33.490 32.500 0.013 0.000 0.954 70 K HN 0.667 nan 8.250 nan 0.000 0.474 71 A N 3.428 126.274 122.820 0.044 0.000 2.515 71 A HA 0.773 5.093 4.320 0.001 0.000 0.296 71 A C -1.086 176.515 177.584 0.030 0.000 1.094 71 A CA -0.839 51.222 52.037 0.039 0.000 0.718 71 A CB 1.161 20.184 19.000 0.038 0.000 1.307 71 A HN 0.670 nan 8.150 nan 0.000 0.408 72 I N 0.926 121.514 120.570 0.029 0.000 2.563 72 I HA 0.615 4.785 4.170 0.001 0.000 0.285 72 I C 0.262 176.398 176.117 0.033 0.000 1.123 72 I CA -0.158 61.160 61.300 0.029 0.000 1.059 72 I CB 1.883 39.900 38.000 0.027 0.000 1.229 72 I HN 1.044 nan 8.210 nan 0.000 0.442 73 G N 3.270 112.093 108.800 0.038 0.000 2.494 73 G HA2 0.365 4.326 3.960 0.001 0.000 0.308 73 G HA3 0.365 4.326 3.960 0.001 0.000 0.308 73 G C -1.283 173.651 174.900 0.057 0.000 1.263 73 G CA -0.428 44.698 45.100 0.043 0.000 0.840 73 G HN 0.267 nan 8.290 nan 0.000 0.479 74 T N 0.445 115.034 114.554 0.059 0.000 2.832 74 T HA 0.522 4.873 4.350 0.001 0.000 0.296 74 T C -0.318 174.430 174.700 0.079 0.000 0.968 74 T CA 0.040 62.188 62.100 0.079 0.000 1.107 74 T CB 1.263 70.173 68.868 0.069 0.000 0.916 74 T HN 0.537 nan 8.240 nan 0.000 0.517 75 V N 5.339 125.321 119.914 0.113 0.000 2.531 75 V HA 0.425 4.545 4.120 0.001 0.000 0.301 75 V C -0.161 176.025 176.094 0.154 0.000 1.034 75 V CA -0.892 61.466 62.300 0.097 0.000 0.865 75 V CB 1.564 33.422 31.823 0.058 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 4.839 126.124 121.223 0.104 0.000 2.343 76 L HA 0.733 5.073 4.340 0.001 0.000 0.275 76 L C -0.593 176.322 176.870 0.076 0.000 1.056 76 L CA -0.837 54.066 54.840 0.106 0.000 0.804 76 L CB 1.733 43.829 42.059 0.061 0.000 1.203 76 L HN 0.317 nan 8.230 nan 0.000 0.440 77 V N 1.146 121.103 119.914 0.072 0.000 2.531 77 V HA 0.930 5.050 4.120 0.001 0.000 0.301 77 V C 0.253 176.322 176.094 -0.041 0.000 1.034 77 V CA -0.235 62.071 62.300 0.010 0.000 0.865 77 V CB 1.398 33.234 31.823 0.023 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.970 113.744 108.800 -0.042 0.000 2.340 78 G HA2 0.490 4.450 3.960 0.001 0.000 0.299 78 G HA3 0.490 4.450 3.960 0.001 0.000 0.299 78 G C -3.242 171.636 174.900 -0.037 0.000 1.291 78 G CA -0.555 44.516 45.100 -0.049 0.000 0.841 78 G HN 0.410 nan 8.290 nan 0.000 0.500 79 P HA 0.233 nan 4.420 nan 0.000 0.231 79 P C 0.087 177.372 177.300 -0.024 0.000 1.811 79 P CA 0.164 63.248 63.100 -0.026 0.000 1.051 79 P CB 0.256 31.943 31.700 -0.022 0.000 1.951 80 T N 2.649 117.188 114.554 -0.025 0.000 2.910 80 T HA 0.253 4.603 4.350 0.001 0.000 0.293 80 T C -0.841 173.845 174.700 -0.023 0.000 1.015 80 T CA -1.809 60.276 62.100 -0.025 0.000 1.094 80 T CB 0.478 69.332 68.868 -0.024 0.000 0.968 80 T HN 0.119 nan 8.240 nan 0.000 0.521 81 P HA 0.079 nan 4.420 nan 0.000 0.220 81 P C 0.202 177.490 177.300 -0.019 0.000 1.148 81 P CA 0.601 63.688 63.100 -0.021 0.000 0.803 81 P CB 0.217 31.903 31.700 -0.023 0.000 0.782 82 V N -0.600 119.302 119.914 -0.020 0.000 3.167 82 V HA 0.271 4.391 4.120 0.001 0.000 0.293 82 V C -1.438 174.645 176.094 -0.019 0.000 1.379 82 V CA -1.110 61.179 62.300 -0.018 0.000 1.019 82 V CB 2.082 33.895 31.823 -0.016 0.000 1.115 82 V HN -0.166 nan 8.190 nan 0.000 0.442 83 N N 4.007 122.696 118.700 -0.018 0.000 2.357 83 N HA 0.290 5.030 4.740 0.001 0.000 0.257 83 N C -0.683 174.818 175.510 -0.016 0.000 1.250 83 N CA 0.739 53.779 53.050 -0.017 0.000 0.862 83 N CB 0.428 38.905 38.487 -0.017 0.000 1.066 83 N HN 0.590 nan 8.380 nan 0.000 0.468 84 I N 3.092 123.653 120.570 -0.015 0.000 2.466 84 I HA 0.261 4.432 4.170 0.001 0.000 0.289 84 I C -0.420 175.690 176.117 -0.010 0.000 1.026 84 I CA -0.724 60.567 61.300 -0.014 0.000 1.078 84 I CB 1.794 39.783 38.000 -0.017 0.000 1.249 84 I HN 0.171 nan 8.210 nan 0.000 0.429 85 I N 5.591 126.155 120.570 -0.011 0.000 2.307 85 I HA 0.400 4.571 4.170 0.001 0.000 0.289 85 I C 0.797 176.908 176.117 -0.010 0.000 1.021 85 I CA -0.017 61.278 61.300 -0.008 0.000 1.224 85 I CB 0.405 38.399 38.000 -0.010 0.000 1.376 85 I HN 0.607 nan 8.210 nan 0.000 0.470 86 G N 5.701 114.497 108.800 -0.005 0.000 2.642 86 G HA2 0.411 4.372 3.960 0.001 0.000 0.291 86 G HA3 0.411 4.372 3.960 0.001 0.000 0.291 86 G C 0.832 175.730 174.900 -0.003 0.000 1.345 86 G CA -0.534 44.563 45.100 -0.006 0.000 1.043 86 G HN 0.539 nan 8.290 nan 0.000 0.528 87 R N 0.133 120.632 120.500 -0.001 0.000 2.152 87 R HA -0.122 4.218 4.340 0.001 0.000 0.232 87 R C 2.437 178.740 176.300 0.005 0.000 1.117 87 R CA 1.371 57.471 56.100 0.000 0.000 0.981 87 R CB -0.173 30.128 30.300 0.002 0.000 0.870 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 1.404 120.110 118.700 0.010 0.000 2.104 88 N HA -0.207 4.534 4.740 0.001 0.000 0.190 88 N C 1.608 177.126 175.510 0.014 0.000 1.024 88 N CA 1.590 54.649 53.050 0.015 0.000 0.853 88 N CB -0.398 38.102 38.487 0.022 0.000 1.008 88 N HN 0.285 nan 8.380 nan 0.000 0.424 89 L N -0.122 121.108 121.223 0.011 0.000 2.354 89 L HA 0.184 4.524 4.340 0.001 0.000 0.212 89 L C 2.528 179.399 176.870 0.001 0.000 1.091 89 L CA 0.056 54.902 54.840 0.010 0.000 0.828 89 L CB -0.235 41.831 42.059 0.012 0.000 0.973 89 L HN 0.012 nan 8.230 nan 0.000 0.461 90 L N -0.290 120.929 121.223 -0.007 0.000 2.042 90 L HA -0.204 4.136 4.340 0.001 0.000 0.210 90 L C 2.597 179.458 176.870 -0.015 0.000 1.076 90 L CA 1.484 56.312 54.840 -0.019 0.000 0.749 90 L CB -0.956 41.092 42.059 -0.019 0.000 0.893 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 T N -1.160 113.391 114.554 -0.004 0.000 2.746 91 T HA -0.222 4.128 4.350 0.001 0.000 0.267 91 T C 1.927 176.630 174.700 0.004 0.000 1.039 91 T CA 1.155 63.255 62.100 -0.000 0.000 1.142 91 T CB -0.143 68.728 68.868 0.005 0.000 0.866 91 T HN 0.345 nan 8.240 nan 0.000 0.444 92 Q N 0.397 120.203 119.800 0.009 0.000 2.096 92 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 92 Q C 2.342 178.357 176.000 0.026 0.000 0.982 92 Q CA 1.314 57.128 55.803 0.019 0.000 0.850 92 Q CB -0.319 28.432 28.738 0.023 0.000 0.901 92 Q HN 0.720 nan 8.270 nan 0.000 0.422 93 I N -4.246 116.331 120.570 0.012 0.000 3.684 93 I HA 0.286 4.456 4.170 0.001 0.000 0.304 93 I C 0.860 176.967 176.117 -0.016 0.000 1.278 93 I CA 0.777 62.084 61.300 0.011 0.000 1.272 93 I CB 0.120 38.091 38.000 -0.047 0.000 1.029 93 I HN 0.191 nan 8.210 nan 0.000 0.458 94 G N 1.248 110.042 108.800 -0.011 0.000 2.132 94 G HA2 -0.273 3.688 3.960 0.001 0.000 0.228 94 G HA3 -0.273 3.688 3.960 0.001 0.000 0.228 94 G C 0.194 175.077 174.900 -0.029 0.000 1.000 94 G CA -0.016 45.079 45.100 -0.009 0.000 0.693 94 G HN 0.556 nan 8.290 nan 0.000 0.515 95 C N 2.125 121.400 119.300 -0.042 0.000 2.593 95 C HA 0.816 5.276 4.460 0.001 0.000 0.409 95 C C 1.189 176.164 174.990 -0.024 0.000 1.304 95 C CA 0.907 59.898 59.018 -0.045 0.000 2.007 95 C CB -0.203 27.504 27.740 -0.055 0.000 2.614 95 C HN 1.072 nan 8.230 nan 0.000 0.585 96 T N 4.354 118.896 114.554 -0.019 0.000 2.901 96 T HA 0.614 4.964 4.350 0.001 0.000 0.293 96 T C -0.824 173.877 174.700 0.001 0.000 1.084 96 T CA -0.819 61.275 62.100 -0.009 0.000 1.008 96 T CB 0.951 69.811 68.868 -0.013 0.000 1.170 96 T HN 0.599 nan 8.240 nan 0.000 0.509 97 L N 1.741 122.975 121.223 0.018 0.000 2.312 97 L HA 0.588 4.928 4.340 0.001 0.000 0.281 97 L C -0.408 176.496 176.870 0.056 0.000 1.070 97 L CA -0.757 54.116 54.840 0.055 0.000 0.805 97 L CB 0.966 43.080 42.059 0.092 0.000 1.174 97 L HN 0.737 nan 8.230 nan 0.000 0.434 98 N N 2.714 121.468 118.700 0.090 0.000 2.336 98 N HA 0.692 5.432 4.740 0.001 0.000 0.290 98 N C -1.235 174.373 175.510 0.164 0.000 1.058 98 N CA -0.512 52.557 53.050 0.031 0.000 0.865 98 N CB 1.976 40.465 38.487 0.004 0.000 1.581 98 N HN 0.400 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574