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 2r43_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.725 120.540 119.800 0.025 0.000 2.333 2 Q HA 0.716 5.039 4.340 -0.028 0.000 0.265 2 Q C -1.269 174.749 176.000 0.030 0.000 0.989 2 Q CA -0.571 55.248 55.803 0.025 0.000 0.842 2 Q CB 0.907 29.665 28.738 0.033 0.000 1.262 2 Q HN 0.408 nan 8.270 nan 0.000 0.451 3 I N 4.002 124.585 120.570 0.021 0.000 2.382 3 I HA 0.281 4.434 4.170 -0.028 0.000 0.286 3 I C 0.405 176.533 176.117 0.019 0.000 1.002 3 I CA -0.743 60.571 61.300 0.024 0.000 1.135 3 I CB 1.858 39.864 38.000 0.010 0.000 1.288 3 I HN 0.695 nan 8.210 nan 0.000 0.448 4 T N 3.558 118.142 114.554 0.051 0.000 2.816 4 T HA 0.481 4.814 4.350 -0.028 0.000 0.282 4 T C 0.408 175.081 174.700 -0.044 0.000 0.993 4 T CA -0.505 61.612 62.100 0.028 0.000 0.994 4 T CB 1.285 70.275 68.868 0.204 0.000 1.025 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N -0.363 120.710 121.223 -0.250 0.000 3.168 5 L HA 0.337 4.660 4.340 -0.028 0.000 0.277 5 L C 0.941 177.646 176.870 -0.275 0.000 1.245 5 L CA -0.584 54.110 54.840 -0.244 0.000 1.035 5 L CB -0.117 41.776 42.059 -0.277 0.000 1.399 5 L HN 0.763 nan 8.230 nan 0.000 0.580 6 W N 0.822 122.115 121.300 -0.012 0.000 2.425 6 W HA -0.048 4.592 4.660 -0.032 0.000 0.277 6 W C 0.962 177.474 176.519 -0.012 0.000 1.231 6 W CA 0.207 57.545 57.345 -0.012 0.000 1.248 6 W CB -0.085 29.369 29.460 -0.009 0.000 1.117 6 W HN 0.220 nan 8.180 nan 0.000 0.568 7 Q N -0.656 119.247 119.800 0.171 0.000 2.445 7 Q HA 0.424 4.747 4.340 -0.028 0.000 0.281 7 Q C -0.232 175.790 176.000 0.037 0.000 1.101 7 Q CA -1.201 54.658 55.803 0.092 0.000 0.833 7 Q CB 1.218 30.010 28.738 0.090 0.000 1.416 7 Q HN -0.153 nan 8.270 nan 0.000 0.451 8 R N 2.027 122.539 120.500 0.021 0.000 2.538 8 R HA 0.059 4.382 4.340 -0.028 0.000 0.282 8 R C -1.935 174.368 176.300 0.004 0.000 1.009 8 R CA -0.957 55.144 56.100 0.002 0.000 1.063 8 R CB -0.130 30.169 30.300 -0.000 0.000 0.945 8 R HN 0.370 nan 8.270 nan 0.000 0.414 9 P HA 0.065 nan 4.420 nan 0.000 0.237 9 P C -0.655 176.643 177.300 -0.003 0.000 1.788 9 P CA 0.191 63.288 63.100 -0.004 0.000 1.061 9 P CB 0.043 31.733 31.700 -0.017 0.000 1.967 10 L N 2.761 123.986 121.223 0.003 0.000 2.305 10 L HA 0.448 4.771 4.340 -0.028 0.000 0.281 10 L C 0.918 177.791 176.870 0.006 0.000 1.085 10 L CA -0.674 54.167 54.840 0.003 0.000 0.813 10 L CB 1.392 43.453 42.059 0.004 0.000 1.157 10 L HN 0.112 nan 8.230 nan 0.000 0.436 11 V N -0.612 119.304 119.914 0.004 0.000 3.141 11 V HA 0.627 4.730 4.120 -0.028 0.000 0.312 11 V C -0.151 175.948 176.094 0.008 0.000 1.157 11 V CA -0.665 61.640 62.300 0.009 0.000 1.041 11 V CB 1.984 33.813 31.823 0.009 0.000 1.071 11 V HN 0.618 nan 8.190 nan 0.000 0.441 12 T N 3.734 118.295 114.554 0.012 0.000 2.845 12 T HA 0.703 5.036 4.350 -0.028 0.000 0.288 12 T C -0.011 174.697 174.700 0.013 0.000 0.980 12 T CA 0.066 62.172 62.100 0.010 0.000 1.071 12 T CB 0.689 69.563 68.868 0.011 0.000 0.941 12 T HN 0.963 nan 8.240 nan 0.000 0.487 13 I N -0.374 120.200 120.570 0.007 0.000 2.957 13 I HA 0.805 4.958 4.170 -0.028 0.000 0.310 13 I C -0.687 175.432 176.117 0.003 0.000 1.063 13 I CA -1.308 59.997 61.300 0.008 0.000 1.033 13 I CB 2.200 40.202 38.000 0.003 0.000 1.230 13 I HN 0.382 nan 8.210 nan 0.000 0.447 14 K N 4.546 124.948 120.400 0.004 0.000 2.426 14 K HA 0.715 5.018 4.320 -0.028 0.000 0.254 14 K C -1.878 174.717 176.600 -0.007 0.000 0.936 14 K CA -0.664 55.622 56.287 -0.002 0.000 0.801 14 K CB 2.182 34.682 32.500 0.000 0.000 1.139 14 K HN 0.829 nan 8.250 nan 0.000 0.424 15 I N 2.748 123.309 120.570 -0.015 0.000 2.644 15 I HA 0.348 4.501 4.170 -0.028 0.000 0.291 15 I C 0.291 176.389 176.117 -0.031 0.000 1.180 15 I CA 0.014 61.300 61.300 -0.024 0.000 1.040 15 I CB 1.896 39.877 38.000 -0.032 0.000 1.255 15 I HN 0.887 nan 8.210 nan 0.000 0.422 16 G N 4.558 113.339 108.800 -0.031 0.000 2.258 16 G HA2 -0.163 3.780 3.960 -0.028 0.000 0.274 16 G HA3 -0.163 3.780 3.960 -0.028 0.000 0.274 16 G C 1.057 175.944 174.900 -0.023 0.000 1.021 16 G CA 0.606 45.687 45.100 -0.032 0.000 0.798 16 G HN 2.082 nan 8.290 nan 0.000 0.507 17 G N -3.557 105.233 108.800 -0.017 0.000 2.184 17 G HA2 0.269 4.212 3.960 -0.028 0.000 0.264 17 G HA3 0.269 4.212 3.960 -0.028 0.000 0.264 17 G C 0.442 175.334 174.900 -0.013 0.000 0.975 17 G CA 1.722 46.815 45.100 -0.012 0.000 0.642 17 G HN 2.298 nan 8.290 nan 0.000 0.536 18 Q N 0.094 119.884 119.800 -0.016 0.000 2.282 18 Q HA 0.829 5.152 4.340 -0.028 0.000 0.260 18 Q C 0.153 176.145 176.000 -0.013 0.000 0.964 18 Q CA -0.629 55.165 55.803 -0.016 0.000 0.880 18 Q CB 1.149 29.875 28.738 -0.021 0.000 1.286 18 Q HN 0.797 nan 8.270 nan 0.000 0.445 19 L N 2.002 123.219 121.223 -0.010 0.000 2.326 19 L HA 0.540 4.864 4.340 -0.028 0.000 0.278 19 L C 0.065 176.930 176.870 -0.009 0.000 1.092 19 L CA -0.295 54.540 54.840 -0.007 0.000 0.810 19 L CB 1.179 43.235 42.059 -0.004 0.000 1.153 19 L HN 0.764 nan 8.230 nan 0.000 0.439 20 K N 2.072 122.467 120.400 -0.008 0.000 2.482 20 K HA 0.380 4.683 4.320 -0.028 0.000 0.257 20 K C -1.181 175.415 176.600 -0.006 0.000 0.969 20 K CA -0.871 55.410 56.287 -0.010 0.000 0.842 20 K CB 2.637 35.128 32.500 -0.015 0.000 1.359 20 K HN 0.429 nan 8.250 nan 0.000 0.441 21 E N 1.076 121.273 120.200 -0.006 0.000 2.227 21 E HA 0.515 4.848 4.350 -0.028 0.000 0.282 21 E C -1.475 175.121 176.600 -0.007 0.000 1.015 21 E CA -0.502 55.895 56.400 -0.004 0.000 0.823 21 E CB 1.174 30.872 29.700 -0.003 0.000 1.081 21 E HN 0.610 nan 8.360 nan 0.000 0.396 22 A N 4.030 126.847 122.820 -0.005 0.000 2.515 22 A HA 0.517 4.820 4.320 -0.028 0.000 0.296 22 A C -1.712 175.868 177.584 -0.007 0.000 1.094 22 A CA -0.796 51.236 52.037 -0.008 0.000 0.718 22 A CB 1.350 20.345 19.000 -0.008 0.000 1.307 22 A HN 0.575 nan 8.150 nan 0.000 0.408 23 L N 1.476 122.693 121.223 -0.010 0.000 2.275 23 L HA 0.522 4.845 4.340 -0.028 0.000 0.288 23 L C -0.654 176.207 176.870 -0.015 0.000 1.046 23 L CA -0.264 54.568 54.840 -0.012 0.000 0.805 23 L CB 0.722 42.772 42.059 -0.015 0.000 1.193 23 L HN 0.582 nan 8.230 nan 0.000 0.426 24 L N 5.096 126.309 121.223 -0.016 0.000 2.407 24 L HA 0.258 4.581 4.340 -0.028 0.000 0.282 24 L C -0.449 176.407 176.870 -0.023 0.000 1.110 24 L CA 0.011 54.839 54.840 -0.020 0.000 0.863 24 L CB 0.187 42.232 42.059 -0.022 0.000 1.207 24 L HN 0.596 nan 8.230 nan 0.000 0.454 25 D N 2.159 122.546 120.400 -0.022 0.000 2.440 25 D HA 0.112 4.735 4.640 -0.028 0.000 0.252 25 D C 1.087 177.373 176.300 -0.022 0.000 1.180 25 D CA -0.407 53.578 54.000 -0.025 0.000 0.894 25 D CB 1.550 42.336 40.800 -0.024 0.000 1.111 25 D HN 0.552 nan 8.370 nan 0.000 0.544 26 T N -0.190 114.350 114.554 -0.024 0.000 3.118 26 T HA 0.081 4.415 4.350 -0.028 0.000 0.260 26 T C 1.697 176.386 174.700 -0.018 0.000 1.139 26 T CA 0.601 62.690 62.100 -0.018 0.000 1.085 26 T CB 0.186 69.045 68.868 -0.016 0.000 0.934 26 T HN 0.294 nan 8.240 nan 0.000 0.518 27 G N 0.982 109.768 108.800 -0.024 0.000 2.551 27 G HA2 0.428 4.372 3.960 -0.028 0.000 0.216 27 G HA3 0.428 4.372 3.960 -0.028 0.000 0.216 27 G C 0.637 175.522 174.900 -0.024 0.000 1.137 27 G CA 0.053 45.138 45.100 -0.025 0.000 0.798 27 G HN 0.791 nan 8.290 nan 0.000 0.536 28 A N 0.840 123.646 122.820 -0.023 0.000 2.309 28 A HA 0.454 4.757 4.320 -0.028 0.000 0.290 28 A C 0.848 178.426 177.584 -0.010 0.000 1.206 28 A CA -0.341 51.684 52.037 -0.020 0.000 0.850 28 A CB 0.484 19.472 19.000 -0.020 0.000 1.118 28 A HN 0.101 nan 8.150 nan 0.000 0.523 29 D N 1.050 121.447 120.400 -0.005 0.000 2.178 29 D HA -0.049 4.574 4.640 -0.028 0.000 0.202 29 D C -0.171 176.135 176.300 0.010 0.000 0.974 29 D CA 1.502 55.505 54.000 0.006 0.000 0.841 29 D CB 0.241 41.049 40.800 0.014 0.000 0.953 29 D HN 0.606 nan 8.370 nan 0.000 0.478 30 D N -0.237 120.168 120.400 0.010 0.000 2.619 30 D HA 0.176 4.799 4.640 -0.028 0.000 0.241 30 D C -0.384 175.922 176.300 0.011 0.000 1.087 30 D CA -0.306 53.704 54.000 0.017 0.000 0.851 30 D CB 1.888 42.704 40.800 0.026 0.000 1.474 30 D HN -0.264 nan 8.370 nan 0.000 0.478 31 T N 0.929 115.492 114.554 0.015 0.000 2.834 31 T HA 0.317 4.650 4.350 -0.028 0.000 0.298 31 T C 0.151 174.860 174.700 0.015 0.000 0.966 31 T CA -0.155 61.952 62.100 0.012 0.000 1.141 31 T CB 0.489 69.366 68.868 0.015 0.000 0.905 31 T HN 0.063 nan 8.240 nan 0.000 0.535 32 V N 5.470 125.387 119.914 0.005 0.000 2.577 32 V HA 0.491 4.594 4.120 -0.028 0.000 0.303 32 V C -0.283 175.806 176.094 -0.008 0.000 1.042 32 V CA -0.909 61.393 62.300 0.003 0.000 0.872 32 V CB 1.618 33.438 31.823 -0.004 0.000 0.998 32 V HN 0.712 nan 8.190 nan 0.000 0.423 33 L N 2.573 123.789 121.223 -0.012 0.000 2.330 33 L HA 0.612 4.935 4.340 -0.028 0.000 0.271 33 L C 0.396 177.247 176.870 -0.031 0.000 1.013 33 L CA -0.857 53.969 54.840 -0.025 0.000 0.816 33 L CB 2.113 44.152 42.059 -0.034 0.000 1.287 33 L HN 0.618 nan 8.230 nan 0.000 0.435 34 E N 0.601 120.781 120.200 -0.033 0.000 2.436 34 E HA -0.040 4.294 4.350 -0.028 0.000 0.262 34 E C -0.381 176.192 176.600 -0.046 0.000 1.063 34 E CA -0.148 56.231 56.400 -0.035 0.000 0.944 34 E CB 0.441 30.123 29.700 -0.030 0.000 0.950 34 E HN 0.359 nan 8.360 nan 0.000 0.444 35 E N 2.621 122.792 120.200 -0.047 0.000 2.765 35 E HA -0.063 4.270 4.350 -0.028 0.000 0.256 35 E C -0.650 175.913 176.600 -0.062 0.000 0.935 35 E CA 0.956 57.321 56.400 -0.058 0.000 0.954 35 E CB 0.059 29.729 29.700 -0.049 0.000 0.908 35 E HN 0.443 nan 8.360 nan 0.000 0.500 36 M N 1.091 120.642 119.600 -0.082 0.000 2.895 36 M HA 0.412 4.875 4.480 -0.028 0.000 0.271 36 M C -1.167 175.057 176.300 -0.125 0.000 1.174 36 M CA -0.882 54.363 55.300 -0.091 0.000 0.816 36 M CB 1.522 34.064 32.600 -0.097 0.000 1.647 36 M HN 0.113 nan 8.290 nan 0.000 0.506 37 S N 1.572 117.204 115.700 -0.114 0.000 2.475 37 S HA 0.788 5.241 4.470 -0.028 0.000 0.281 37 S C -0.761 173.721 174.600 -0.198 0.000 1.198 37 S CA -0.651 57.476 58.200 -0.122 0.000 1.063 37 S CB 0.359 63.523 63.200 -0.061 0.000 0.972 37 S HN 0.473 nan 8.310 nan 0.000 0.486 38 L N 4.388 125.420 121.223 -0.317 0.000 2.371 38 L HA 0.599 4.922 4.340 -0.028 0.000 0.262 38 L C -2.136 174.635 176.870 -0.164 0.000 1.006 38 L CA -2.240 52.369 54.840 -0.384 0.000 0.818 38 L CB 1.955 43.498 42.059 -0.860 0.000 1.354 38 L HN 0.409 nan 8.230 nan 0.000 0.415 39 P HA 0.450 nan 4.420 nan 0.000 0.276 39 P C -0.007 177.407 177.300 0.190 0.000 1.244 39 P CA 0.187 63.327 63.100 0.066 0.000 0.801 39 P CB 1.235 32.959 31.700 0.040 0.000 1.006 40 G N 0.915 109.827 108.800 0.187 0.000 2.627 40 G HA2 -0.139 3.804 3.960 -0.028 0.000 0.214 40 G HA3 -0.139 3.804 3.960 -0.028 0.000 0.214 40 G C -0.841 174.205 174.900 0.243 0.000 1.331 40 G CA -0.814 44.403 45.100 0.195 0.000 0.891 40 G HN 0.715 nan 8.290 nan 0.000 0.539 41 R N -0.153 120.435 120.500 0.147 0.000 2.500 41 R HA 0.591 4.914 4.340 -0.028 0.000 0.277 41 R C 0.350 176.653 176.300 0.006 0.000 1.026 41 R CA -0.129 56.002 56.100 0.051 0.000 1.058 41 R CB 0.980 31.250 30.300 -0.050 0.000 1.078 41 R HN 0.722 nan 8.270 nan 0.000 0.509 42 W N -0.560 120.569 121.300 -0.284 0.000 2.820 42 W HA 0.734 5.377 4.660 -0.028 0.000 0.350 42 W C -1.097 175.267 176.519 -0.259 0.000 1.116 42 W CA -1.000 56.041 57.345 -0.508 0.000 1.146 42 W CB 0.463 29.338 29.460 -0.976 0.000 1.433 42 W HN 0.479 nan 8.180 nan 0.000 0.561 43 K N 2.053 122.461 120.400 0.014 0.000 2.385 43 K HA 0.697 5.000 4.320 -0.028 0.000 0.248 43 K C -2.977 173.730 176.600 0.179 0.000 0.955 43 K CA -1.691 54.572 56.287 -0.040 0.000 0.816 43 K CB 1.093 33.572 32.500 -0.035 0.000 1.250 43 K HN 0.430 nan 8.250 nan 0.000 0.434 44 P HA 0.456 nan 4.420 nan 0.000 0.278 44 P C -1.232 176.145 177.300 0.129 0.000 1.238 44 P CA -0.261 62.966 63.100 0.211 0.000 0.794 44 P CB 1.326 33.103 31.700 0.127 0.000 0.955 45 K N 2.595 123.075 120.400 0.132 0.000 2.525 45 K HA 0.503 4.806 4.320 -0.028 0.000 0.254 45 K C -0.918 175.745 176.600 0.106 0.000 0.934 45 K CA -0.465 55.882 56.287 0.100 0.000 0.802 45 K CB 1.240 33.794 32.500 0.090 0.000 1.295 45 K HN 0.254 nan 8.250 nan 0.000 0.433 46 M N 5.650 125.320 119.600 0.117 0.000 2.300 46 M HA 0.471 4.934 4.480 -0.028 0.000 0.348 46 M C -0.135 176.300 176.300 0.226 0.000 1.151 46 M CA -0.735 54.671 55.300 0.178 0.000 1.046 46 M CB 0.582 33.293 32.600 0.184 0.000 1.647 46 M HN 0.691 nan 8.290 nan 0.000 0.451 47 I N -0.702 119.984 120.570 0.192 0.000 2.689 47 I HA 0.954 5.107 4.170 -0.028 0.000 0.299 47 I C -0.003 176.024 176.117 -0.150 0.000 1.059 47 I CA -0.918 60.431 61.300 0.081 0.000 1.055 47 I CB 2.312 40.319 38.000 0.011 0.000 1.243 47 I HN 0.643 nan 8.210 nan 0.000 0.425 48 G N 2.486 110.987 108.800 -0.499 0.000 2.416 48 G HA2 0.667 4.610 3.960 -0.028 0.000 0.324 48 G HA3 0.667 4.610 3.960 -0.028 0.000 0.324 48 G C -0.384 174.217 174.900 -0.498 0.000 1.194 48 G CA -0.572 43.879 45.100 -1.081 0.000 0.922 48 G HN 1.044 nan 8.290 nan 0.000 0.467 49 G N -0.305 108.273 108.800 -0.370 0.000 2.938 49 G HA2 0.411 4.354 3.960 -0.028 0.000 0.258 49 G HA3 0.411 4.354 3.960 -0.028 0.000 0.258 49 G C 0.849 175.643 174.900 -0.178 0.000 1.356 49 G CA 0.014 44.989 45.100 -0.208 0.000 1.052 49 G HN 0.733 nan 8.290 nan 0.000 0.550 50 V N 0.187 120.035 119.914 -0.109 0.000 2.594 50 V HA 0.039 4.142 4.120 -0.028 0.000 0.253 50 V C 2.323 178.378 176.094 -0.065 0.000 1.069 50 V CA 2.713 64.966 62.300 -0.078 0.000 1.082 50 V CB -0.234 31.556 31.823 -0.055 0.000 0.680 50 V HN 0.783 nan 8.190 nan 0.000 0.469 51 G N -1.756 107.005 108.800 -0.065 0.000 3.088 51 G HA2 0.528 4.471 3.960 -0.028 0.000 0.217 51 G HA3 0.528 4.471 3.960 -0.028 0.000 0.217 51 G C 0.546 175.429 174.900 -0.028 0.000 1.159 51 G CA 0.668 45.746 45.100 -0.038 0.000 0.760 51 G HN 1.106 nan 8.290 nan 0.000 0.550 52 G N -1.035 107.722 108.800 -0.072 0.000 2.359 52 G HA2 0.240 4.183 3.960 -0.028 0.000 0.303 52 G HA3 0.240 4.183 3.960 -0.028 0.000 0.303 52 G C -1.295 173.533 174.900 -0.120 0.000 1.293 52 G CA -1.211 43.882 45.100 -0.012 0.000 0.964 52 G HN 0.078 nan 8.290 nan 0.000 0.531 53 F N 0.535 120.487 119.950 0.004 0.000 2.379 53 F HA 0.763 5.273 4.527 -0.028 0.000 0.332 53 F C 1.184 176.987 175.800 0.006 0.000 1.096 53 F CA 0.032 58.035 58.000 0.006 0.000 1.105 53 F CB 1.521 40.526 39.000 0.007 0.000 1.189 53 F HN 0.603 nan 8.300 nan 0.000 0.515 54 I N -0.373 120.289 120.570 0.153 0.000 2.969 54 I HA 0.629 4.782 4.170 -0.028 0.000 0.307 54 I C -1.238 174.940 176.117 0.103 0.000 1.149 54 I CA -1.458 59.902 61.300 0.099 0.000 1.008 54 I CB 2.111 40.135 38.000 0.040 0.000 1.232 54 I HN 0.305 nan 8.210 nan 0.000 0.435 55 K N 3.701 124.147 120.400 0.078 0.000 2.234 55 K HA 0.672 4.975 4.320 -0.028 0.000 0.282 55 K C -0.864 175.759 176.600 0.039 0.000 1.039 55 K CA -0.327 56.005 56.287 0.075 0.000 0.928 55 K CB 1.161 33.708 32.500 0.078 0.000 1.039 55 K HN 0.698 nan 8.250 nan 0.000 0.470 56 V N 0.897 120.833 119.914 0.037 0.000 3.141 56 V HA 0.665 4.768 4.120 -0.028 0.000 0.312 56 V C -0.780 175.291 176.094 -0.038 0.000 1.157 56 V CA -1.242 61.048 62.300 -0.017 0.000 1.041 56 V CB 1.783 33.606 31.823 0.001 0.000 1.071 56 V HN 0.728 nan 8.190 nan 0.000 0.441 57 R N 1.473 121.874 120.500 -0.165 0.000 2.254 57 R HA 0.469 4.792 4.340 -0.028 0.000 0.318 57 R C -0.600 175.683 176.300 -0.028 0.000 1.031 57 R CA -0.361 55.578 56.100 -0.267 0.000 0.905 57 R CB 1.375 31.173 30.300 -0.837 0.000 1.050 57 R HN 0.880 nan 8.270 nan 0.000 0.456 58 Q N 3.381 123.210 119.800 0.049 0.000 2.340 58 Q HA 0.210 4.533 4.340 -0.028 0.000 0.259 58 Q C -1.497 174.487 176.000 -0.027 0.000 0.964 58 Q CA -0.537 55.307 55.803 0.067 0.000 0.900 58 Q CB 0.745 29.534 28.738 0.084 0.000 1.228 58 Q HN 0.507 nan 8.270 nan 0.000 0.449 59 Y N 2.411 122.780 120.300 0.114 0.000 2.331 59 Y HA 0.324 4.857 4.550 -0.029 0.000 0.338 59 Y C -0.241 175.702 175.900 0.072 0.000 0.976 59 Y CA -0.858 57.306 58.100 0.108 0.000 1.137 59 Y CB 1.379 39.887 38.460 0.080 0.000 1.172 59 Y HN 0.582 nan 8.280 nan 0.000 0.478 60 D N 1.773 122.283 120.400 0.184 0.000 2.229 60 D HA 0.166 4.789 4.640 -0.028 0.000 0.249 60 D C -0.171 176.194 176.300 0.107 0.000 1.027 60 D CA -0.399 53.671 54.000 0.117 0.000 0.923 60 D CB 1.335 42.180 40.800 0.076 0.000 1.174 60 D HN 0.603 nan 8.370 nan 0.000 0.443 61 Q N 0.134 119.981 119.800 0.077 0.000 2.463 61 Q HA -0.166 4.157 4.340 -0.028 0.000 0.299 61 Q C -0.968 175.068 176.000 0.060 0.000 1.353 61 Q CA 0.265 56.104 55.803 0.060 0.000 0.828 61 Q CB -0.600 28.169 28.738 0.052 0.000 1.157 61 Q HN 0.341 nan 8.270 nan 0.000 0.436 62 I N 1.573 122.179 120.570 0.060 0.000 2.385 62 I HA 0.245 4.398 4.170 -0.028 0.000 0.294 62 I C 0.647 176.781 176.117 0.027 0.000 0.988 62 I CA -0.536 60.789 61.300 0.042 0.000 1.265 62 I CB 1.248 39.272 38.000 0.040 0.000 1.388 62 I HN 0.194 nan 8.210 nan 0.000 0.480 63 L N 7.056 128.289 121.223 0.017 0.000 2.319 63 L HA 0.474 4.797 4.340 -0.028 0.000 0.280 63 L C -0.103 176.771 176.870 0.007 0.000 1.099 63 L CA -0.026 54.822 54.840 0.013 0.000 0.828 63 L CB 1.063 43.128 42.059 0.010 0.000 1.150 63 L HN 0.532 nan 8.230 nan 0.000 0.442 64 I N 2.397 122.974 120.570 0.012 0.000 2.692 64 I HA 0.309 4.462 4.170 -0.028 0.000 0.293 64 I C -0.881 175.248 176.117 0.020 0.000 1.200 64 I CA -0.396 60.910 61.300 0.010 0.000 1.036 64 I CB 2.890 40.895 38.000 0.008 0.000 1.258 64 I HN 0.699 nan 8.210 nan 0.000 0.421 65 E N 7.378 127.589 120.200 0.019 0.000 2.166 65 E HA 0.576 4.909 4.350 -0.028 0.000 0.275 65 E C -1.535 175.088 176.600 0.038 0.000 0.941 65 E CA -0.715 55.704 56.400 0.032 0.000 0.784 65 E CB 1.583 31.297 29.700 0.022 0.000 1.115 65 E HN 0.550 nan 8.360 nan 0.000 0.399 66 I N 4.231 124.838 120.570 0.062 0.000 2.411 66 I HA 0.184 4.338 4.170 -0.028 0.000 0.284 66 I C -0.233 175.938 176.117 0.090 0.000 1.012 66 I CA -0.750 60.583 61.300 0.054 0.000 1.119 66 I CB 1.373 39.393 38.000 0.033 0.000 1.261 66 I HN 0.732 nan 8.210 nan 0.000 0.448 67 C N 5.337 124.679 119.300 0.070 0.000 4.114 67 C HA -0.163 4.280 4.460 -0.028 0.000 0.300 67 C C 1.679 176.764 174.990 0.158 0.000 1.423 67 C CA 0.782 59.858 59.018 0.097 0.000 2.034 67 C CB -2.507 25.292 27.740 0.099 0.000 1.299 67 C HN 1.322 nan 8.230 nan 0.000 0.727 68 G N -1.375 107.482 108.800 0.096 0.000 2.205 68 G HA2 -0.256 3.687 3.960 -0.028 0.000 0.261 68 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.261 68 G C -0.276 174.615 174.900 -0.014 0.000 0.980 68 G CA 0.726 45.847 45.100 0.036 0.000 0.632 68 G HN 0.850 nan 8.290 nan 0.000 0.533 69 H N 1.148 120.220 119.070 0.003 0.000 2.517 69 H HA 0.572 5.112 4.556 -0.027 0.000 0.317 69 H C 0.336 175.666 175.328 0.003 0.000 1.080 69 H CA -0.413 55.637 56.048 0.004 0.000 1.301 69 H CB 1.015 30.780 29.762 0.004 0.000 1.425 69 H HN 0.003 nan 8.280 nan 0.000 0.471 70 K N 2.052 122.502 120.400 0.083 0.000 2.249 70 K HA 0.659 4.962 4.320 -0.028 0.000 0.280 70 K C -0.344 176.292 176.600 0.062 0.000 1.033 70 K CA -0.398 55.921 56.287 0.053 0.000 0.946 70 K CB 1.518 34.031 32.500 0.023 0.000 1.005 70 K HN 0.712 nan 8.250 nan 0.000 0.469 71 A N 3.154 126.002 122.820 0.045 0.000 2.539 71 A HA 0.769 5.072 4.320 -0.028 0.000 0.296 71 A C -0.992 176.610 177.584 0.029 0.000 1.073 71 A CA -0.832 51.228 52.037 0.038 0.000 0.700 71 A CB 1.133 20.155 19.000 0.036 0.000 1.296 71 A HN 0.629 nan 8.150 nan 0.000 0.405 72 I N 1.421 122.008 120.570 0.028 0.000 2.497 72 I HA 0.653 4.806 4.170 -0.028 0.000 0.284 72 I C 0.372 176.508 176.117 0.032 0.000 1.060 72 I CA -0.229 61.088 61.300 0.029 0.000 1.071 72 I CB 1.792 39.808 38.000 0.026 0.000 1.216 72 I HN 0.986 nan 8.210 nan 0.000 0.442 73 G N 3.257 112.079 108.800 0.037 0.000 2.494 73 G HA2 0.344 4.287 3.960 -0.028 0.000 0.308 73 G HA3 0.344 4.287 3.960 -0.028 0.000 0.308 73 G C -1.220 173.712 174.900 0.054 0.000 1.263 73 G CA -0.461 44.664 45.100 0.041 0.000 0.840 73 G HN 0.271 nan 8.290 nan 0.000 0.479 74 T N 0.387 114.975 114.554 0.057 0.000 2.851 74 T HA 0.495 4.828 4.350 -0.028 0.000 0.298 74 T C -0.230 174.515 174.700 0.076 0.000 0.977 74 T CA 0.124 62.270 62.100 0.076 0.000 1.126 74 T CB 1.186 70.094 68.868 0.067 0.000 0.916 74 T HN 0.532 nan 8.240 nan 0.000 0.529 75 V N 5.336 125.315 119.914 0.108 0.000 2.531 75 V HA 0.425 4.528 4.120 -0.028 0.000 0.301 75 V C -0.127 176.054 176.094 0.144 0.000 1.034 75 V CA -0.881 61.474 62.300 0.092 0.000 0.865 75 V CB 1.558 33.413 31.823 0.052 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.834 126.116 121.223 0.098 0.000 2.343 76 L HA 0.731 5.054 4.340 -0.028 0.000 0.275 76 L C -0.596 176.317 176.870 0.071 0.000 1.056 76 L CA -0.838 54.063 54.840 0.101 0.000 0.804 76 L CB 1.742 43.837 42.059 0.060 0.000 1.203 76 L HN 0.318 nan 8.230 nan 0.000 0.440 77 V N 1.150 121.105 119.914 0.068 0.000 2.531 77 V HA 0.930 5.033 4.120 -0.028 0.000 0.301 77 V C 0.254 176.324 176.094 -0.039 0.000 1.034 77 V CA -0.235 62.068 62.300 0.006 0.000 0.865 77 V CB 1.361 33.189 31.823 0.009 0.000 0.995 77 V HN 1.019 nan 8.190 nan 0.000 0.424 78 G N 5.042 113.818 108.800 -0.041 0.000 2.340 78 G HA2 0.499 4.442 3.960 -0.028 0.000 0.299 78 G HA3 0.499 4.442 3.960 -0.028 0.000 0.299 78 G C -3.288 171.590 174.900 -0.035 0.000 1.291 78 G CA -0.615 44.457 45.100 -0.047 0.000 0.841 78 G HN 0.408 nan 8.290 nan 0.000 0.500 79 P HA 0.251 nan 4.420 nan 0.000 0.238 79 P C -0.052 177.234 177.300 -0.023 0.000 1.794 79 P CA 0.205 63.290 63.100 -0.025 0.000 1.088 79 P CB 0.358 32.045 31.700 -0.021 0.000 1.923 80 T N 2.860 117.399 114.554 -0.024 0.000 2.882 80 T HA 0.321 4.654 4.350 -0.028 0.000 0.287 80 T C -0.961 173.725 174.700 -0.023 0.000 0.992 80 T CA -2.053 60.032 62.100 -0.024 0.000 1.076 80 T CB 0.575 69.429 68.868 -0.023 0.000 0.961 80 T HN 0.079 nan 8.240 nan 0.000 0.490 81 P HA 0.046 nan 4.420 nan 0.000 0.218 81 P C 0.281 177.570 177.300 -0.018 0.000 1.148 81 P CA 0.674 63.762 63.100 -0.020 0.000 0.822 81 P CB 0.184 31.871 31.700 -0.022 0.000 0.784 82 V N -0.768 119.134 119.914 -0.019 0.000 3.120 82 V HA 0.306 4.409 4.120 -0.028 0.000 0.303 82 V C -1.381 174.702 176.094 -0.018 0.000 1.238 82 V CA -1.162 61.128 62.300 -0.017 0.000 1.008 82 V CB 2.174 33.988 31.823 -0.016 0.000 1.064 82 V HN -0.156 nan 8.190 nan 0.000 0.434 83 N N 3.868 122.558 118.700 -0.017 0.000 2.412 83 N HA 0.313 5.036 4.740 -0.028 0.000 0.258 83 N C -0.720 174.780 175.510 -0.015 0.000 1.236 83 N CA 0.633 53.673 53.050 -0.017 0.000 0.882 83 N CB 0.594 39.071 38.487 -0.017 0.000 1.066 83 N HN 0.571 nan 8.380 nan 0.000 0.465 84 I N 3.104 123.665 120.570 -0.014 0.000 2.466 84 I HA 0.260 4.414 4.170 -0.028 0.000 0.289 84 I C -0.309 175.802 176.117 -0.010 0.000 1.026 84 I CA -0.719 60.572 61.300 -0.014 0.000 1.078 84 I CB 1.734 39.724 38.000 -0.017 0.000 1.249 84 I HN 0.178 nan 8.210 nan 0.000 0.429 85 I N 5.629 126.193 120.570 -0.010 0.000 2.297 85 I HA 0.377 4.530 4.170 -0.028 0.000 0.291 85 I C 0.839 176.951 176.117 -0.009 0.000 1.033 85 I CA 0.026 61.322 61.300 -0.007 0.000 1.253 85 I CB 0.410 38.405 38.000 -0.008 0.000 1.396 85 I HN 0.607 nan 8.210 nan 0.000 0.476 86 G N 5.726 114.523 108.800 -0.005 0.000 2.557 86 G HA2 0.400 4.343 3.960 -0.028 0.000 0.302 86 G HA3 0.400 4.343 3.960 -0.028 0.000 0.302 86 G C 0.844 175.743 174.900 -0.002 0.000 1.311 86 G CA -0.549 44.548 45.100 -0.005 0.000 1.030 86 G HN 0.554 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.605 120.500 -0.001 0.000 2.152 87 R HA -0.126 4.197 4.340 -0.028 0.000 0.232 87 R C 2.393 178.695 176.300 0.004 0.000 1.117 87 R CA 1.368 57.468 56.100 -0.000 0.000 0.981 87 R CB -0.148 30.153 30.300 0.002 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.272 119.978 118.700 0.009 0.000 2.149 88 N HA -0.196 4.527 4.740 -0.028 0.000 0.188 88 N C 1.545 177.062 175.510 0.013 0.000 1.019 88 N CA 1.496 54.554 53.050 0.014 0.000 0.857 88 N CB -0.288 38.212 38.487 0.021 0.000 0.997 88 N HN 0.295 nan 8.380 nan 0.000 0.426 89 L N -0.222 121.007 121.223 0.009 0.000 2.408 89 L HA 0.219 4.542 4.340 -0.028 0.000 0.215 89 L C 2.407 179.276 176.870 -0.002 0.000 1.081 89 L CA -0.006 54.839 54.840 0.009 0.000 0.840 89 L CB -0.135 41.931 42.059 0.011 0.000 1.002 89 L HN -0.009 nan 8.230 nan 0.000 0.468 90 L N 0.147 121.365 121.223 -0.009 0.000 2.083 90 L HA -0.183 4.141 4.340 -0.028 0.000 0.209 90 L C 2.836 179.693 176.870 -0.021 0.000 1.083 90 L CA 1.909 56.735 54.840 -0.022 0.000 0.752 90 L CB -1.016 41.031 42.059 -0.022 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.395 111.154 114.554 -0.009 0.000 2.788 91 T HA -0.235 4.098 4.350 -0.028 0.000 0.268 91 T C 1.795 176.494 174.700 -0.001 0.000 1.044 91 T CA 1.009 63.106 62.100 -0.005 0.000 1.139 91 T CB -0.306 68.563 68.868 0.002 0.000 0.867 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 0.911 120.714 119.800 0.005 0.000 2.170 92 Q HA 0.016 4.339 4.340 -0.028 0.000 0.203 92 Q C 2.401 178.412 176.000 0.019 0.000 0.976 92 Q CA 1.548 57.361 55.803 0.015 0.000 0.858 92 Q CB -0.418 28.332 28.738 0.021 0.000 0.907 92 Q HN 0.859 nan 8.270 nan 0.000 0.433 93 I N -4.090 116.477 120.570 -0.004 0.000 3.684 93 I HA 0.302 4.455 4.170 -0.028 0.000 0.304 93 I C 0.838 176.909 176.117 -0.076 0.000 1.278 93 I CA 0.699 61.980 61.300 -0.032 0.000 1.272 93 I CB 0.002 37.937 38.000 -0.108 0.000 1.029 93 I HN 0.174 nan 8.210 nan 0.000 0.458 94 G N 1.312 110.088 108.800 -0.039 0.000 2.132 94 G HA2 -0.283 3.660 3.960 -0.028 0.000 0.228 94 G HA3 -0.283 3.660 3.960 -0.028 0.000 0.228 94 G C 0.214 175.084 174.900 -0.049 0.000 1.000 94 G CA 0.017 45.098 45.100 -0.031 0.000 0.693 94 G HN 0.568 nan 8.290 nan 0.000 0.515 95 C N 2.110 121.375 119.300 -0.059 0.000 2.593 95 C HA 0.806 5.249 4.460 -0.028 0.000 0.409 95 C C 1.159 176.132 174.990 -0.029 0.000 1.304 95 C CA 0.899 59.883 59.018 -0.056 0.000 2.007 95 C CB -0.261 27.442 27.740 -0.061 0.000 2.614 95 C HN 1.086 nan 8.230 nan 0.000 0.585 96 T N 4.467 119.008 114.554 -0.022 0.000 2.896 96 T HA 0.606 4.939 4.350 -0.028 0.000 0.297 96 T C -0.869 173.835 174.700 0.005 0.000 1.108 96 T CA -0.810 61.285 62.100 -0.008 0.000 1.004 96 T CB 0.961 69.823 68.868 -0.010 0.000 1.159 96 T HN 0.600 nan 8.240 nan 0.000 0.499 97 L N 1.758 122.996 121.223 0.025 0.000 2.307 97 L HA 0.596 4.919 4.340 -0.028 0.000 0.282 97 L C -0.415 176.503 176.870 0.080 0.000 1.051 97 L CA -0.788 54.091 54.840 0.065 0.000 0.804 97 L CB 1.097 43.214 42.059 0.097 0.000 1.197 97 L HN 0.743 nan 8.230 nan 0.000 0.431 98 N N 2.773 121.544 118.700 0.120 0.000 2.310 98 N HA 0.714 5.437 4.740 -0.028 0.000 0.292 98 N C -1.248 174.394 175.510 0.221 0.000 1.049 98 N CA -0.487 52.609 53.050 0.077 0.000 0.849 98 N CB 2.017 40.521 38.487 0.028 0.000 1.532 98 N HN 0.397 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 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