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 1ztz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 1.018 120.823 119.800 0.009 0.000 2.341 2 Q HA 0.540 4.882 4.340 0.004 0.000 0.268 2 Q C -0.930 175.082 176.000 0.020 0.000 1.013 2 Q CA -0.748 55.063 55.803 0.012 0.000 0.798 2 Q CB 0.840 29.593 28.738 0.025 0.000 1.253 2 Q HN 0.306 nan 8.270 nan 0.000 0.457 3 I N 4.283 124.860 120.570 0.010 0.000 2.321 3 I HA 0.227 4.399 4.170 0.004 0.000 0.291 3 I C 0.793 176.918 176.117 0.013 0.000 0.998 3 I CA -0.376 60.934 61.300 0.016 0.000 1.227 3 I CB 0.641 38.642 38.000 0.001 0.000 1.368 3 I HN 0.710 nan 8.210 nan 0.000 0.466 4 T N 3.791 118.371 114.554 0.044 0.000 2.847 4 T HA 0.597 4.949 4.350 0.004 0.000 0.279 4 T C 0.654 175.328 174.700 -0.044 0.000 0.984 4 T CA -0.606 61.504 62.100 0.017 0.000 0.988 4 T CB 1.665 70.639 68.868 0.176 0.000 1.040 4 T HN 0.476 nan 8.240 nan 0.000 0.528 5 L N -0.308 120.778 121.223 -0.229 0.000 3.014 5 L HA 0.325 4.667 4.340 0.004 0.000 0.263 5 L C 1.163 177.890 176.870 -0.239 0.000 1.207 5 L CA -0.577 54.133 54.840 -0.217 0.000 1.017 5 L CB -0.170 41.736 42.059 -0.255 0.000 1.360 5 L HN 0.766 nan 8.230 nan 0.000 0.560 6 W N 1.221 122.515 121.300 -0.010 0.000 2.350 6 W HA -0.104 4.556 4.660 0.000 0.000 0.289 6 W C 1.192 177.705 176.519 -0.010 0.000 1.215 6 W CA 0.684 58.023 57.345 -0.011 0.000 1.236 6 W CB 0.039 29.494 29.460 -0.007 0.000 1.130 6 W HN 0.009 nan 8.180 nan 0.000 0.541 7 K N -0.094 120.413 120.400 0.178 0.000 2.306 7 K HA 0.422 4.744 4.320 0.004 0.000 0.236 7 K C -0.053 176.571 176.600 0.040 0.000 1.013 7 K CA -1.155 55.192 56.287 0.099 0.000 0.857 7 K CB 1.322 33.878 32.500 0.093 0.000 1.214 7 K HN -0.332 nan 8.250 nan 0.000 0.449 8 R N 1.878 122.393 120.500 0.026 0.000 2.570 8 R HA 0.028 4.371 4.340 0.004 0.000 0.277 8 R C -1.981 174.324 176.300 0.009 0.000 1.039 8 R CA -1.111 54.993 56.100 0.007 0.000 1.065 8 R CB -0.041 30.262 30.300 0.006 0.000 0.964 8 R HN 0.293 nan 8.270 nan 0.000 0.428 9 P HA 0.062 nan 4.420 nan 0.000 0.230 9 P C -0.763 176.538 177.300 0.001 0.000 1.791 9 P CA 0.211 63.310 63.100 -0.002 0.000 1.020 9 P CB 0.023 31.714 31.700 -0.014 0.000 1.977 10 L N 2.526 123.754 121.223 0.008 0.000 2.292 10 L HA 0.446 4.788 4.340 0.004 0.000 0.284 10 L C 0.851 177.726 176.870 0.010 0.000 1.065 10 L CA -0.658 54.186 54.840 0.007 0.000 0.806 10 L CB 1.388 43.453 42.059 0.009 0.000 1.175 10 L HN 0.095 nan 8.230 nan 0.000 0.431 11 V N -0.666 119.252 119.914 0.008 0.000 3.160 11 V HA 0.614 4.736 4.120 0.004 0.000 0.310 11 V C -0.143 175.958 176.094 0.011 0.000 1.181 11 V CA -0.721 61.585 62.300 0.011 0.000 1.047 11 V CB 1.913 33.742 31.823 0.010 0.000 1.068 11 V HN 0.592 nan 8.190 nan 0.000 0.441 12 T N 3.647 118.210 114.554 0.014 0.000 2.817 12 T HA 0.678 5.031 4.350 0.004 0.000 0.293 12 T C -0.010 174.698 174.700 0.015 0.000 0.964 12 T CA 0.075 62.183 62.100 0.013 0.000 1.085 12 T CB 0.475 69.350 68.868 0.013 0.000 0.921 12 T HN 0.908 nan 8.240 nan 0.000 0.502 13 I N -0.130 120.446 120.570 0.009 0.000 2.797 13 I HA 0.754 4.926 4.170 0.004 0.000 0.307 13 I C -0.513 175.606 176.117 0.004 0.000 1.033 13 I CA -1.235 60.071 61.300 0.010 0.000 1.071 13 I CB 2.008 40.012 38.000 0.006 0.000 1.255 13 I HN 0.340 nan 8.210 nan 0.000 0.445 14 K N 5.283 125.686 120.400 0.004 0.000 2.413 14 K HA 0.708 5.030 4.320 0.004 0.000 0.257 14 K C -1.702 174.892 176.600 -0.009 0.000 0.946 14 K CA -0.695 55.590 56.287 -0.003 0.000 0.823 14 K CB 1.976 34.476 32.500 -0.000 0.000 1.109 14 K HN 0.823 nan 8.250 nan 0.000 0.427 15 I N 2.318 122.876 120.570 -0.020 0.000 2.722 15 I HA 0.325 4.498 4.170 0.004 0.000 0.292 15 I C 0.256 176.345 176.117 -0.046 0.000 1.267 15 I CA -0.020 61.260 61.300 -0.033 0.000 1.036 15 I CB 1.860 39.837 38.000 -0.039 0.000 1.281 15 I HN 0.850 nan 8.210 nan 0.000 0.423 16 G N 4.630 113.397 108.800 -0.055 0.000 2.321 16 G HA2 -0.127 3.835 3.960 0.004 0.000 0.287 16 G HA3 -0.127 3.835 3.960 0.004 0.000 0.287 16 G C 1.066 175.942 174.900 -0.040 0.000 1.018 16 G CA 0.690 45.754 45.100 -0.061 0.000 0.855 16 G HN 2.165 nan 8.290 nan 0.000 0.507 17 G N -2.193 106.590 108.800 -0.028 0.000 2.184 17 G HA2 -0.252 3.710 3.960 0.004 0.000 0.264 17 G HA3 -0.252 3.710 3.960 0.004 0.000 0.264 17 G C 0.222 175.111 174.900 -0.019 0.000 0.975 17 G CA 1.165 46.253 45.100 -0.020 0.000 0.642 17 G HN 1.173 nan 8.290 nan 0.000 0.536 18 Q N -0.718 119.068 119.800 -0.023 0.000 2.306 18 Q HA 0.722 5.064 4.340 0.004 0.000 0.265 18 Q C -0.744 175.246 176.000 -0.016 0.000 1.022 18 Q CA -1.102 54.689 55.803 -0.021 0.000 0.853 18 Q CB 2.070 30.791 28.738 -0.028 0.000 1.327 18 Q HN 0.098 nan 8.270 nan 0.000 0.449 19 L N 2.240 123.456 121.223 -0.012 0.000 2.295 19 L HA 0.487 4.829 4.340 0.004 0.000 0.285 19 L C -0.429 176.436 176.870 -0.008 0.000 1.035 19 L CA 0.182 55.017 54.840 -0.007 0.000 0.806 19 L CB 1.067 43.124 42.059 -0.004 0.000 1.214 19 L HN 0.546 nan 8.230 nan 0.000 0.426 20 K N 2.145 122.541 120.400 -0.006 0.000 2.480 20 K HA 0.458 4.781 4.320 0.004 0.000 0.258 20 K C -0.976 175.623 176.600 -0.002 0.000 0.990 20 K CA -0.928 55.355 56.287 -0.006 0.000 0.857 20 K CB 2.463 34.956 32.500 -0.011 0.000 1.384 20 K HN 0.399 nan 8.250 nan 0.000 0.446 21 E N 0.877 121.077 120.200 -0.001 0.000 2.249 21 E HA 0.511 4.864 4.350 0.004 0.000 0.280 21 E C -1.214 175.387 176.600 0.001 0.000 1.016 21 E CA -0.362 56.039 56.400 0.002 0.000 0.830 21 E CB 1.849 31.550 29.700 0.003 0.000 1.081 21 E HN 0.616 nan 8.360 nan 0.000 0.395 22 A N 3.162 125.983 122.820 0.002 0.000 2.515 22 A HA 0.447 4.769 4.320 0.004 0.000 0.298 22 A C -1.469 176.116 177.584 0.001 0.000 1.059 22 A CA -0.735 51.303 52.037 0.001 0.000 0.698 22 A CB 1.207 20.207 19.000 0.001 0.000 1.289 22 A HN 0.466 nan 8.150 nan 0.000 0.404 23 L N 2.181 123.404 121.223 -0.000 0.000 2.281 23 L HA 0.494 4.836 4.340 0.004 0.000 0.285 23 L C -0.633 176.234 176.870 -0.004 0.000 1.074 23 L CA -0.139 54.700 54.840 -0.002 0.000 0.817 23 L CB 0.443 42.499 42.059 -0.003 0.000 1.168 23 L HN 0.579 nan 8.230 nan 0.000 0.434 24 L N 5.254 126.472 121.223 -0.007 0.000 2.325 24 L HA 0.266 4.609 4.340 0.004 0.000 0.284 24 L C -0.366 176.496 176.870 -0.013 0.000 1.089 24 L CA -0.035 54.799 54.840 -0.010 0.000 0.836 24 L CB 0.280 42.331 42.059 -0.014 0.000 1.184 24 L HN 0.596 nan 8.230 nan 0.000 0.444 25 D N 2.143 122.536 120.400 -0.011 0.000 2.408 25 D HA 0.085 4.727 4.640 0.004 0.000 0.261 25 D C 1.208 177.502 176.300 -0.012 0.000 1.190 25 D CA -0.387 53.605 54.000 -0.013 0.000 0.910 25 D CB 1.382 42.177 40.800 -0.009 0.000 1.097 25 D HN 0.572 nan 8.370 nan 0.000 0.522 26 T N -0.347 114.198 114.554 -0.015 0.000 3.051 26 T HA 0.005 4.357 4.350 0.004 0.000 0.269 26 T C 1.681 176.375 174.700 -0.011 0.000 1.127 26 T CA 0.787 62.880 62.100 -0.011 0.000 1.107 26 T CB 0.056 68.917 68.868 -0.012 0.000 0.898 26 T HN 0.284 nan 8.240 nan 0.000 0.517 27 G N 0.578 109.370 108.800 -0.014 0.000 2.880 27 G HA2 0.495 4.458 3.960 0.004 0.000 0.209 27 G HA3 0.495 4.458 3.960 0.004 0.000 0.209 27 G C 0.477 175.371 174.900 -0.009 0.000 1.157 27 G CA 0.052 45.144 45.100 -0.014 0.000 0.779 27 G HN 0.824 nan 8.290 nan 0.000 0.539 28 A N 0.005 122.821 122.820 -0.006 0.000 2.305 28 A HA 0.499 4.821 4.320 0.004 0.000 0.322 28 A C 0.774 178.359 177.584 0.002 0.000 1.187 28 A CA -0.435 51.601 52.037 -0.002 0.000 0.825 28 A CB 0.960 19.959 19.000 -0.000 0.000 1.164 28 A HN 0.091 nan 8.150 nan 0.000 0.498 29 D N 0.681 121.084 120.400 0.005 0.000 2.120 29 D HA -0.052 4.591 4.640 0.004 0.000 0.202 29 D C -0.309 175.998 176.300 0.012 0.000 0.972 29 D CA 1.169 55.174 54.000 0.008 0.000 0.837 29 D CB 0.428 41.233 40.800 0.009 0.000 0.989 29 D HN 0.654 nan 8.370 nan 0.000 0.469 30 D N -0.944 119.464 120.400 0.015 0.000 2.553 30 D HA 0.287 4.929 4.640 0.004 0.000 0.249 30 D C -0.687 175.624 176.300 0.019 0.000 1.062 30 D CA -0.280 53.732 54.000 0.020 0.000 1.085 30 D CB 1.743 42.558 40.800 0.026 0.000 1.350 30 D HN -0.239 nan 8.370 nan 0.000 0.575 31 T N 0.476 115.044 114.554 0.025 0.000 2.770 31 T HA 0.509 4.862 4.350 0.004 0.000 0.283 31 T C -0.348 174.369 174.700 0.027 0.000 0.988 31 T CA -0.604 61.510 62.100 0.023 0.000 0.957 31 T CB 0.935 69.817 68.868 0.024 0.000 0.930 31 T HN 0.150 nan 8.240 nan 0.000 0.443 32 V N 3.450 123.377 119.914 0.021 0.000 2.448 32 V HA 0.656 4.779 4.120 0.004 0.000 0.295 32 V C -0.585 175.516 176.094 0.012 0.000 1.025 32 V CA -1.037 61.277 62.300 0.022 0.000 0.859 32 V CB 1.415 33.251 31.823 0.022 0.000 0.988 32 V HN 0.652 nan 8.190 nan 0.000 0.431 33 I N 3.201 123.775 120.570 0.007 0.000 2.603 33 I HA 0.447 4.619 4.170 0.004 0.000 0.300 33 I C 0.645 176.754 176.117 -0.014 0.000 1.017 33 I CA -0.595 60.701 61.300 -0.007 0.000 1.098 33 I CB 2.132 40.120 38.000 -0.019 0.000 1.279 33 I HN 0.986 nan 8.210 nan 0.000 0.437 34 E N 3.250 123.440 120.200 -0.017 0.000 2.442 34 E HA -0.041 4.311 4.350 0.004 0.000 0.260 34 E C -0.260 176.319 176.600 -0.034 0.000 1.148 34 E CA -0.488 55.900 56.400 -0.020 0.000 0.976 34 E CB 0.639 30.329 29.700 -0.017 0.000 0.967 34 E HN 0.372 nan 8.360 nan 0.000 0.454 35 E N 1.659 121.837 120.200 -0.036 0.000 2.585 35 E HA -0.004 4.348 4.350 0.004 0.000 0.252 35 E C -0.478 176.088 176.600 -0.056 0.000 0.981 35 E CA 0.743 57.113 56.400 -0.050 0.000 0.943 35 E CB -0.126 29.548 29.700 -0.044 0.000 0.923 35 E HN 0.556 nan 8.360 nan 0.000 0.486 36 M N 0.999 120.552 119.600 -0.077 0.000 2.773 36 M HA 0.448 4.931 4.480 0.004 0.000 0.270 36 M C -0.999 175.235 176.300 -0.110 0.000 1.238 36 M CA -0.953 54.297 55.300 -0.083 0.000 0.832 36 M CB 1.477 34.025 32.600 -0.086 0.000 1.672 36 M HN 0.150 nan 8.290 nan 0.000 0.480 37 S N 1.582 117.225 115.700 -0.094 0.000 2.465 37 S HA 0.761 5.234 4.470 0.004 0.000 0.279 37 S C -0.616 173.890 174.600 -0.157 0.000 1.201 37 S CA -0.689 57.456 58.200 -0.092 0.000 1.053 37 S CB 0.152 63.328 63.200 -0.040 0.000 0.953 37 S HN 0.591 nan 8.310 nan 0.000 0.488 38 L N 3.376 124.451 121.223 -0.247 0.000 2.354 38 L HA 0.491 4.833 4.340 0.004 0.000 0.264 38 L C -1.443 175.384 176.870 -0.072 0.000 1.008 38 L CA -2.158 52.481 54.840 -0.336 0.000 0.819 38 L CB 2.332 43.855 42.059 -0.894 0.000 1.339 38 L HN 0.426 nan 8.230 nan 0.000 0.420 39 P HA 0.046 nan 4.420 nan 0.000 0.231 39 P C 0.665 178.095 177.300 0.217 0.000 1.168 39 P CA 0.197 63.361 63.100 0.106 0.000 0.779 39 P CB 0.270 32.004 31.700 0.056 0.000 0.844 40 G N 0.331 109.333 108.800 0.337 0.000 2.712 40 G HA2 0.359 4.321 3.960 0.004 0.000 0.258 40 G HA3 0.359 4.321 3.960 0.004 0.000 0.258 40 G C 0.331 175.425 174.900 0.324 0.000 1.241 40 G CA -0.110 45.208 45.100 0.363 0.000 0.923 40 G HN 0.517 nan 8.290 nan 0.000 0.548 41 R N -1.332 119.252 120.500 0.141 0.000 2.679 41 R HA 0.539 4.882 4.340 0.004 0.000 0.269 41 R C -0.223 176.050 176.300 -0.046 0.000 1.076 41 R CA 0.546 56.630 56.100 -0.027 0.000 1.160 41 R CB -0.081 30.151 30.300 -0.113 0.000 1.054 41 R HN 1.300 nan 8.270 nan 0.000 0.507 42 W N -0.629 120.490 121.300 -0.302 0.000 3.060 42 W HA 0.702 5.364 4.660 0.004 0.000 0.346 42 W C -1.116 175.248 176.519 -0.258 0.000 1.194 42 W CA -1.136 55.913 57.345 -0.493 0.000 1.105 42 W CB 1.343 30.214 29.460 -0.982 0.000 1.487 42 W HN 0.564 nan 8.180 nan 0.000 0.592 43 K N 2.268 122.729 120.400 0.103 0.000 2.397 43 K HA 0.358 4.681 4.320 0.004 0.000 0.253 43 K C -2.578 174.224 176.600 0.336 0.000 0.932 43 K CA -1.908 54.428 56.287 0.082 0.000 0.795 43 K CB 2.115 34.622 32.500 0.012 0.000 1.159 43 K HN 0.147 nan 8.250 nan 0.000 0.424 44 P HA 0.042 nan 4.420 nan 0.000 0.264 44 P C -0.893 176.476 177.300 0.115 0.000 1.193 44 P CA 0.023 63.262 63.100 0.233 0.000 0.763 44 P CB 0.641 32.451 31.700 0.182 0.000 0.810 45 K N 2.434 122.882 120.400 0.081 0.000 2.512 45 K HA 0.633 4.955 4.320 0.004 0.000 0.263 45 K C -0.442 176.183 176.600 0.042 0.000 0.966 45 K CA -0.598 55.722 56.287 0.054 0.000 0.851 45 K CB 1.418 33.949 32.500 0.051 0.000 1.395 45 K HN 0.327 nan 8.250 nan 0.000 0.440 46 M N 3.079 122.704 119.600 0.041 0.000 2.364 46 M HA 0.562 5.045 4.480 0.004 0.000 0.334 46 M C -0.371 175.962 176.300 0.055 0.000 1.107 46 M CA -0.715 54.611 55.300 0.044 0.000 0.988 46 M CB 0.729 33.355 32.600 0.042 0.000 1.673 46 M HN 0.689 nan 8.290 nan 0.000 0.441 47 I N -1.173 119.439 120.570 0.070 0.000 3.174 47 I HA 1.030 5.202 4.170 0.004 0.000 0.313 47 I C 0.360 176.547 176.117 0.117 0.000 1.155 47 I CA -0.734 60.611 61.300 0.075 0.000 0.977 47 I CB 2.096 40.130 38.000 0.057 0.000 1.248 47 I HN 0.789 nan 8.210 nan 0.000 0.453 48 G N 0.737 109.588 108.800 0.085 0.000 2.855 48 G HA2 0.378 4.340 3.960 0.004 0.000 0.352 48 G HA3 0.378 4.340 3.960 0.004 0.000 0.352 48 G C 0.353 175.287 174.900 0.057 0.000 1.415 48 G CA -0.106 45.033 45.100 0.064 0.000 0.871 48 G HN 2.780 nan 8.290 nan 0.000 0.543 49 G N -1.408 107.337 108.800 -0.091 0.000 2.601 49 G HA2 0.103 4.066 3.960 0.004 0.000 0.252 49 G HA3 0.103 4.066 3.960 0.004 0.000 0.252 49 G C 0.103 174.988 174.900 -0.024 0.000 1.294 49 G CA 0.447 45.474 45.100 -0.121 0.000 0.912 49 G HN 1.819 nan 8.290 nan 0.000 0.574 50 I N 1.978 122.556 120.570 0.013 0.000 2.395 50 I HA 0.528 4.700 4.170 0.004 0.000 0.282 50 I C 1.187 177.329 176.117 0.042 0.000 1.107 50 I CA 1.018 62.328 61.300 0.017 0.000 1.210 50 I CB 0.649 38.655 38.000 0.011 0.000 1.456 50 I HN 1.968 nan 8.210 nan 0.000 0.504 51 G N 3.479 112.303 108.800 0.041 0.000 2.141 51 G HA2 0.072 4.034 3.960 0.004 0.000 0.231 51 G HA3 0.072 4.034 3.960 0.004 0.000 0.231 51 G C 0.400 175.338 174.900 0.064 0.000 0.984 51 G CA -0.276 44.852 45.100 0.046 0.000 0.660 51 G HN 1.317 nan 8.290 nan 0.000 0.525 52 G N -2.334 106.523 108.800 0.094 0.000 2.841 52 G HA2 0.386 4.348 3.960 0.004 0.000 0.684 52 G HA3 0.386 4.348 3.960 0.004 0.000 0.684 52 G C -0.311 174.711 174.900 0.203 0.000 1.273 52 G CA 0.042 45.212 45.100 0.116 0.000 0.811 52 G HN 1.455 nan 8.290 nan 0.000 0.631 53 F N 1.696 121.649 119.950 0.004 0.000 2.675 53 F HA 0.488 5.018 4.527 0.004 0.000 0.315 53 F C 0.813 176.614 175.800 0.002 0.000 0.888 53 F CA 0.751 58.752 58.000 0.003 0.000 1.100 53 F CB 0.461 39.462 39.000 0.001 0.000 0.908 53 F HN 0.795 nan 8.300 nan 0.000 0.657 54 I N -0.280 120.338 120.570 0.079 0.000 2.608 54 I HA 0.454 4.627 4.170 0.004 0.000 0.295 54 I C -0.999 175.120 176.117 0.004 0.000 1.049 54 I CA -0.937 60.354 61.300 -0.014 0.000 1.063 54 I CB 2.069 40.098 38.000 0.049 0.000 1.248 54 I HN -0.190 nan 8.210 nan 0.000 0.424 55 K N 4.877 125.262 120.400 -0.025 0.000 2.276 55 K HA 0.573 4.896 4.320 0.004 0.000 0.283 55 K C -0.437 176.153 176.600 -0.018 0.000 1.044 55 K CA -0.510 55.770 56.287 -0.012 0.000 0.944 55 K CB 1.678 34.166 32.500 -0.020 0.000 1.012 55 K HN 0.605 nan 8.250 nan 0.000 0.472 56 V N -0.089 119.819 119.914 -0.010 0.000 3.141 56 V HA 0.587 4.709 4.120 0.004 0.000 0.312 56 V C -0.802 175.256 176.094 -0.059 0.000 1.157 56 V CA -1.362 60.922 62.300 -0.028 0.000 1.041 56 V CB 1.981 33.809 31.823 0.008 0.000 1.071 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.258 121.689 120.500 -0.116 0.000 2.387 57 R HA 0.492 4.834 4.340 0.004 0.000 0.314 57 R C -0.808 175.464 176.300 -0.047 0.000 0.958 57 R CA -0.479 55.468 56.100 -0.255 0.000 0.846 57 R CB 2.023 31.861 30.300 -0.770 0.000 1.147 57 R HN 0.898 nan 8.270 nan 0.000 0.447 58 Q N 3.489 123.297 119.800 0.013 0.000 2.349 58 Q HA 0.174 4.516 4.340 0.004 0.000 0.254 58 Q C -1.404 174.602 176.000 0.011 0.000 0.980 58 Q CA -0.346 55.496 55.803 0.064 0.000 0.924 58 Q CB 0.602 29.381 28.738 0.069 0.000 1.209 58 Q HN 0.523 nan 8.270 nan 0.000 0.445 59 Y N 2.974 123.343 120.300 0.115 0.000 2.342 59 Y HA 0.247 4.799 4.550 0.004 0.000 0.338 59 Y C -0.156 175.790 175.900 0.077 0.000 0.965 59 Y CA -0.735 57.436 58.100 0.118 0.000 1.159 59 Y CB 1.202 39.715 38.460 0.089 0.000 1.157 59 Y HN 0.612 nan 8.280 nan 0.000 0.486 60 D N 2.330 122.840 120.400 0.184 0.000 2.312 60 D HA 0.126 4.768 4.640 0.004 0.000 0.248 60 D C -0.051 176.321 176.300 0.120 0.000 1.086 60 D CA -0.155 53.918 54.000 0.122 0.000 0.948 60 D CB 0.822 41.667 40.800 0.076 0.000 1.162 60 D HN 0.540 nan 8.370 nan 0.000 0.446 61 Q N -0.392 119.458 119.800 0.083 0.000 2.468 61 Q HA -0.176 4.166 4.340 0.004 0.000 0.289 61 Q C -0.631 175.409 176.000 0.067 0.000 1.299 61 Q CA 0.365 56.208 55.803 0.066 0.000 0.838 61 Q CB -0.770 28.003 28.738 0.059 0.000 1.195 61 Q HN 0.355 nan 8.270 nan 0.000 0.456 62 I N 1.141 121.752 120.570 0.068 0.000 2.365 62 I HA 0.283 4.455 4.170 0.004 0.000 0.291 62 I C 0.964 177.098 176.117 0.028 0.000 1.004 62 I CA -0.623 60.705 61.300 0.046 0.000 1.311 62 I CB 1.024 39.046 38.000 0.038 0.000 1.401 62 I HN 0.140 nan 8.210 nan 0.000 0.491 63 I N 7.258 127.838 120.570 0.017 0.000 2.416 63 I HA 0.292 4.465 4.170 0.004 0.000 0.288 63 I C 0.156 176.277 176.117 0.006 0.000 1.051 63 I CA 0.108 61.416 61.300 0.013 0.000 1.375 63 I CB 0.879 38.886 38.000 0.010 0.000 1.407 63 I HN 0.438 nan 8.210 nan 0.000 0.516 64 I N 5.782 126.359 120.570 0.012 0.000 2.769 64 I HA 0.396 4.568 4.170 0.004 0.000 0.298 64 I C -0.984 175.145 176.117 0.020 0.000 1.128 64 I CA -0.439 60.867 61.300 0.010 0.000 1.031 64 I CB 2.359 40.366 38.000 0.011 0.000 1.235 64 I HN 0.605 nan 8.210 nan 0.000 0.423 65 E N 6.687 126.899 120.200 0.020 0.000 2.199 65 E HA 0.547 4.900 4.350 0.004 0.000 0.265 65 E C -1.602 175.023 176.600 0.041 0.000 0.882 65 E CA -0.652 55.768 56.400 0.034 0.000 0.759 65 E CB 1.647 31.359 29.700 0.021 0.000 1.148 65 E HN 0.494 nan 8.360 nan 0.000 0.412 66 I N 4.168 124.778 120.570 0.066 0.000 2.382 66 I HA 0.204 4.376 4.170 0.004 0.000 0.285 66 I C -0.222 175.949 176.117 0.090 0.000 1.007 66 I CA -0.780 60.555 61.300 0.057 0.000 1.142 66 I CB 1.309 39.331 38.000 0.037 0.000 1.289 66 I HN 0.716 nan 8.210 nan 0.000 0.453 67 C N 5.661 125.003 119.300 0.070 0.000 3.744 67 C HA -0.156 4.306 4.460 0.004 0.000 0.290 67 C C 1.672 176.755 174.990 0.155 0.000 1.385 67 C CA 0.783 59.857 59.018 0.094 0.000 2.099 67 C CB -2.587 25.207 27.740 0.089 0.000 1.359 67 C HN 1.320 nan 8.230 nan 0.000 0.629 68 G N -0.833 108.024 108.800 0.096 0.000 2.179 68 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 68 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 68 G C -0.092 174.797 174.900 -0.020 0.000 0.977 68 G CA 0.602 45.728 45.100 0.044 0.000 0.641 68 G HN 0.883 nan 8.290 nan 0.000 0.533 69 H N 0.918 119.991 119.070 0.004 0.000 2.504 69 H HA 0.345 4.902 4.556 0.001 0.000 0.322 69 H C 0.170 175.501 175.328 0.004 0.000 1.055 69 H CA -0.469 55.581 56.048 0.005 0.000 1.231 69 H CB 1.000 30.765 29.762 0.005 0.000 1.417 69 H HN 0.219 nan 8.280 nan 0.000 0.472 70 K N 1.889 122.323 120.400 0.057 0.000 2.174 70 K HA 0.617 4.939 4.320 0.004 0.000 0.275 70 K C -0.484 176.148 176.600 0.054 0.000 1.015 70 K CA -0.475 55.836 56.287 0.040 0.000 0.933 70 K CB 1.473 33.979 32.500 0.010 0.000 1.025 70 K HN 0.602 nan 8.250 nan 0.000 0.463 71 A N 2.639 125.485 122.820 0.043 0.000 2.587 71 A HA 0.632 4.954 4.320 0.004 0.000 0.293 71 A C -1.340 176.262 177.584 0.031 0.000 1.087 71 A CA -0.864 51.197 52.037 0.040 0.000 0.692 71 A CB 1.304 20.330 19.000 0.042 0.000 1.291 71 A HN 0.674 nan 8.150 nan 0.000 0.407 72 I N -0.957 119.631 120.570 0.030 0.000 2.608 72 I HA 0.968 5.140 4.170 0.004 0.000 0.295 72 I C -0.050 176.087 176.117 0.033 0.000 1.049 72 I CA -0.022 61.297 61.300 0.030 0.000 1.063 72 I CB 1.234 39.252 38.000 0.029 0.000 1.248 72 I HN 1.449 nan 8.210 nan 0.000 0.424 73 G N 3.742 112.566 108.800 0.039 0.000 2.341 73 G HA2 0.320 4.282 3.960 0.004 0.000 0.299 73 G HA3 0.320 4.282 3.960 0.004 0.000 0.299 73 G C -1.400 173.534 174.900 0.058 0.000 1.274 73 G CA -0.551 44.575 45.100 0.043 0.000 0.853 73 G HN 0.689 nan 8.290 nan 0.000 0.493 74 T N 0.565 115.155 114.554 0.060 0.000 2.814 74 T HA 0.502 4.854 4.350 0.004 0.000 0.297 74 T C -0.095 174.651 174.700 0.077 0.000 0.956 74 T CA 0.021 62.169 62.100 0.079 0.000 1.123 74 T CB 1.224 70.132 68.868 0.067 0.000 0.902 74 T HN 0.548 nan 8.240 nan 0.000 0.528 75 V N 5.376 125.354 119.914 0.108 0.000 2.448 75 V HA 0.419 4.542 4.120 0.004 0.000 0.295 75 V C -0.060 176.118 176.094 0.140 0.000 1.025 75 V CA -0.901 61.456 62.300 0.095 0.000 0.859 75 V CB 1.563 33.424 31.823 0.064 0.000 0.988 75 V HN 0.725 nan 8.190 nan 0.000 0.431 76 L N 5.078 126.359 121.223 0.097 0.000 2.307 76 L HA 0.626 4.968 4.340 0.004 0.000 0.282 76 L C -0.529 176.387 176.870 0.077 0.000 1.051 76 L CA -0.624 54.273 54.840 0.095 0.000 0.804 76 L CB 1.676 43.771 42.059 0.059 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.316 122.282 119.914 0.087 0.000 2.409 77 V HA 0.898 5.021 4.120 0.004 0.000 0.291 77 V C 0.325 176.413 176.094 -0.010 0.000 1.020 77 V CA -0.232 62.090 62.300 0.036 0.000 0.848 77 V CB 1.374 33.232 31.823 0.058 0.000 0.990 77 V HN 0.972 nan 8.190 nan 0.000 0.430 78 G N 4.915 113.705 108.800 -0.017 0.000 2.550 78 G HA2 0.500 4.463 3.960 0.004 0.000 0.293 78 G HA3 0.500 4.463 3.960 0.004 0.000 0.293 78 G C -2.946 171.945 174.900 -0.015 0.000 1.402 78 G CA -0.667 44.418 45.100 -0.024 0.000 0.784 78 G HN 0.357 nan 8.290 nan 0.000 0.482 79 P HA 0.079 nan 4.420 nan 0.000 0.301 79 P C 0.627 177.935 177.300 0.013 0.000 1.560 79 P CA 0.393 63.491 63.100 -0.004 0.000 0.784 79 P CB -0.557 31.138 31.700 -0.008 0.000 1.715 80 T N 2.355 116.917 114.554 0.014 0.000 2.916 80 T HA 0.143 4.496 4.350 0.004 0.000 0.303 80 T C -0.943 173.766 174.700 0.015 0.000 1.025 80 T CA -1.330 60.783 62.100 0.021 0.000 1.142 80 T CB 0.452 69.331 68.868 0.018 0.000 0.947 80 T HN 0.091 nan 8.240 nan 0.000 0.544 81 P HA 0.138 nan 4.420 nan 0.000 0.231 81 P C -0.312 176.992 177.300 0.008 0.000 1.168 81 P CA 0.326 63.434 63.100 0.014 0.000 0.779 81 P CB 0.288 31.998 31.700 0.018 0.000 0.844 82 V N 1.386 121.305 119.914 0.008 0.000 2.623 82 V HA 0.228 4.350 4.120 0.004 0.000 0.304 82 V C -0.320 175.776 176.094 0.004 0.000 1.054 82 V CA -1.000 61.303 62.300 0.005 0.000 0.882 82 V CB 1.791 33.616 31.823 0.004 0.000 1.002 82 V HN -0.041 nan 8.190 nan 0.000 0.424 83 N N 5.134 123.835 118.700 0.001 0.000 2.475 83 N HA 0.323 5.066 4.740 0.004 0.000 0.267 83 N C -0.768 174.743 175.510 0.002 0.000 1.169 83 N CA -0.041 53.009 53.050 0.001 0.000 0.947 83 N CB 1.314 39.800 38.487 -0.003 0.000 1.061 83 N HN 0.445 nan 8.380 nan 0.000 0.466 84 I N 3.698 124.271 120.570 0.004 0.000 2.389 84 I HA 0.312 4.484 4.170 0.004 0.000 0.288 84 I C -0.061 176.059 176.117 0.005 0.000 0.999 84 I CA -0.585 60.717 61.300 0.004 0.000 1.129 84 I CB 1.609 39.613 38.000 0.005 0.000 1.288 84 I HN 0.204 nan 8.210 nan 0.000 0.444 85 I N 5.788 126.359 120.570 0.003 0.000 2.297 85 I HA 0.332 4.505 4.170 0.004 0.000 0.291 85 I C 0.946 177.065 176.117 0.003 0.000 1.033 85 I CA -0.002 61.301 61.300 0.004 0.000 1.253 85 I CB 0.749 38.750 38.000 0.003 0.000 1.396 85 I HN 0.564 nan 8.210 nan 0.000 0.476 86 G N 5.855 114.659 108.800 0.007 0.000 2.525 86 G HA2 0.329 4.291 3.960 0.004 0.000 0.287 86 G HA3 0.329 4.291 3.960 0.004 0.000 0.287 86 G C 0.882 175.785 174.900 0.006 0.000 1.350 86 G CA -0.476 44.628 45.100 0.006 0.000 1.039 86 G HN 0.565 nan 8.290 nan 0.000 0.513 87 R N 0.123 120.626 120.500 0.005 0.000 2.148 87 R HA -0.107 4.235 4.340 0.004 0.000 0.227 87 R C 2.439 178.744 176.300 0.008 0.000 1.103 87 R CA 1.188 57.291 56.100 0.005 0.000 0.983 87 R CB -0.169 30.134 30.300 0.004 0.000 0.874 87 R HN 0.709 nan 8.270 nan 0.000 0.451 88 N N 1.247 119.954 118.700 0.012 0.000 2.149 88 N HA -0.209 4.533 4.740 0.004 0.000 0.188 88 N C 1.554 177.075 175.510 0.017 0.000 1.019 88 N CA 1.526 54.586 53.050 0.016 0.000 0.857 88 N CB -0.271 38.229 38.487 0.021 0.000 0.997 88 N HN 0.289 nan 8.380 nan 0.000 0.426 89 L N -0.166 121.067 121.223 0.016 0.000 2.357 89 L HA 0.195 4.537 4.340 0.004 0.000 0.211 89 L C 2.470 179.346 176.870 0.010 0.000 1.075 89 L CA 0.062 54.912 54.840 0.016 0.000 0.830 89 L CB -0.159 41.911 42.059 0.018 0.000 0.996 89 L HN 0.013 nan 8.230 nan 0.000 0.467 90 L N 0.104 121.330 121.223 0.004 0.000 2.079 90 L HA -0.211 4.132 4.340 0.004 0.000 0.210 90 L C 2.784 179.651 176.870 -0.005 0.000 1.081 90 L CA 1.974 56.810 54.840 -0.006 0.000 0.752 90 L CB -1.028 41.026 42.059 -0.009 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.947 110.609 114.554 0.002 0.000 2.867 91 T HA -0.158 4.194 4.350 0.004 0.000 0.268 91 T C 1.853 176.559 174.700 0.010 0.000 1.057 91 T CA 0.610 62.713 62.100 0.004 0.000 1.136 91 T CB -0.168 68.704 68.868 0.007 0.000 0.874 91 T HN 0.216 nan 8.240 nan 0.000 0.466 92 Q N 1.554 121.363 119.800 0.016 0.000 2.167 92 Q HA 0.084 4.426 4.340 0.004 0.000 0.202 92 Q C 2.398 178.419 176.000 0.035 0.000 0.970 92 Q CA 1.178 56.996 55.803 0.025 0.000 0.855 92 Q CB -0.551 28.204 28.738 0.028 0.000 0.911 92 Q HN 0.901 nan 8.270 nan 0.000 0.438 93 I N -3.695 116.891 120.570 0.027 0.000 3.812 93 I HA 0.347 4.519 4.170 0.004 0.000 0.320 93 I C 0.738 176.854 176.117 -0.002 0.000 1.276 93 I CA 0.499 61.820 61.300 0.035 0.000 1.164 93 I CB -0.408 37.593 38.000 0.002 0.000 1.009 93 I HN 0.119 nan 8.210 nan 0.000 0.431 94 G N 1.725 110.525 108.800 0.001 0.000 2.246 94 G HA2 -0.313 3.650 3.960 0.004 0.000 0.273 94 G HA3 -0.313 3.650 3.960 0.004 0.000 0.273 94 G C 0.168 175.047 174.900 -0.035 0.000 1.055 94 G CA 0.152 45.248 45.100 -0.007 0.000 0.851 94 G HN 0.618 nan 8.290 nan 0.000 0.500 95 C N 1.989 121.264 119.300 -0.041 0.000 2.499 95 C HA 0.795 5.257 4.460 0.004 0.000 0.386 95 C C 1.171 176.146 174.990 -0.026 0.000 1.293 95 C CA 0.606 59.596 59.018 -0.048 0.000 1.884 95 C CB -0.558 27.153 27.740 -0.049 0.000 2.509 95 C HN 1.020 nan 8.230 nan 0.000 0.566 96 T N 4.691 119.231 114.554 -0.023 0.000 2.916 96 T HA 0.624 4.976 4.350 0.004 0.000 0.292 96 T C -0.703 174.000 174.700 0.004 0.000 1.055 96 T CA -0.809 61.285 62.100 -0.009 0.000 1.009 96 T CB 1.038 69.898 68.868 -0.014 0.000 1.118 96 T HN 0.589 nan 8.240 nan 0.000 0.497 97 L N 2.017 123.255 121.223 0.025 0.000 2.334 97 L HA 0.548 4.891 4.340 0.004 0.000 0.277 97 L C -0.271 176.647 176.870 0.080 0.000 1.075 97 L CA -0.704 54.175 54.840 0.066 0.000 0.804 97 L CB 0.782 42.905 42.059 0.107 0.000 1.174 97 L HN 0.735 nan 8.230 nan 0.000 0.438 98 N N 2.670 121.439 118.700 0.116 0.000 2.310 98 N HA 0.731 5.474 4.740 0.004 0.000 0.292 98 N C -1.210 174.422 175.510 0.204 0.000 1.049 98 N CA -0.513 52.573 53.050 0.060 0.000 0.849 98 N CB 2.024 40.516 38.487 0.009 0.000 1.532 98 N HN 0.395 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574