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 3ia0_1_R DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.251 121.454 120.200 0.005 0.000 2.272 4 E HA 0.360 4.711 4.350 0.001 0.000 0.269 4 E C -1.381 175.223 176.600 0.007 0.000 0.877 4 E CA -0.662 55.742 56.400 0.006 0.000 0.755 4 E CB 2.230 31.934 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.785 123.289 120.500 0.008 0.000 2.295 5 R HA 0.475 4.816 4.340 0.001 0.000 0.324 5 R C -0.422 175.885 176.300 0.011 0.000 0.968 5 R CA -0.687 55.419 56.100 0.010 0.000 0.837 5 R CB 0.971 31.277 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.710 125.289 120.570 0.014 0.000 2.509 6 I HA 0.388 4.558 4.170 0.001 0.000 0.293 6 I C 0.382 176.512 176.117 0.020 0.000 1.020 6 I CA -0.993 60.316 61.300 0.015 0.000 1.088 6 I CB 1.841 39.851 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.121 125.701 120.570 0.017 0.000 2.428 7 I HA 0.240 4.410 4.170 0.001 0.000 0.289 7 I C -0.005 176.127 176.117 0.025 0.000 1.019 7 I CA -0.384 60.929 61.300 0.021 0.000 1.351 7 I CB 0.715 38.721 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.144 125.971 119.800 0.044 0.000 2.337 8 Q HA 0.308 4.648 4.340 0.001 0.000 0.264 8 Q C -1.214 174.820 176.000 0.057 0.000 1.007 8 Q CA -0.555 55.283 55.803 0.059 0.000 0.727 8 Q CB 1.973 30.765 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.268 123.455 120.200 -0.022 0.000 2.166 9 E HA 0.122 4.472 4.350 0.001 0.000 0.279 9 E C -0.643 175.903 176.600 -0.090 0.000 1.095 9 E CA -0.171 56.142 56.400 -0.146 0.000 0.888 9 E CB 0.219 29.835 29.700 -0.141 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.524 121.473 119.950 -0.002 0.000 2.385 10 F HA 0.552 5.080 4.527 0.001 0.000 0.336 10 F C -0.057 175.741 175.800 -0.004 0.000 1.100 10 F CA -1.191 56.808 58.000 -0.002 0.000 1.116 10 F CB 0.577 39.578 39.000 0.000 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.132 119.897 119.914 0.192 0.000 3.087 11 V HA 0.698 4.819 4.120 0.001 0.000 0.306 11 V C -2.761 173.394 176.094 0.102 0.000 1.187 11 V CA -2.089 60.280 62.300 0.115 0.000 0.999 11 V CB 1.074 32.911 31.823 0.025 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.523 nan 4.420 nan 0.000 0.271 12 P C 0.338 177.632 177.300 -0.009 0.000 1.216 12 P CA 0.439 63.561 63.100 0.037 0.000 0.776 12 P CB 0.733 32.452 31.700 0.031 0.000 0.881 13 G N 1.499 110.281 108.800 -0.030 0.000 2.580 13 G HA2 0.376 4.337 3.960 0.001 0.000 0.278 13 G HA3 0.376 4.337 3.960 0.001 0.000 0.278 13 G C -0.821 173.978 174.900 -0.168 0.000 1.212 13 G CA -0.715 44.337 45.100 -0.080 0.000 0.939 13 G HN 0.410 nan 8.290 nan 0.000 0.513 14 K N 0.632 120.854 120.400 -0.297 0.000 2.389 14 K HA 0.324 4.644 4.320 0.001 0.000 0.261 14 K C -0.639 175.599 176.600 -0.604 0.000 1.014 14 K CA -0.215 55.653 56.287 -0.698 0.000 0.920 14 K CB 1.500 33.410 32.500 -0.985 0.000 1.149 14 K HN 0.602 nan 8.250 nan 0.000 0.444 15 Q N 1.953 121.572 119.800 -0.301 0.000 2.352 15 Q HA 0.234 4.574 4.340 0.001 0.000 0.270 15 Q C -1.652 174.464 176.000 0.193 0.000 1.006 15 Q CA -0.706 55.102 55.803 0.008 0.000 0.880 15 Q CB 2.033 30.761 28.738 -0.016 0.000 1.392 15 Q HN 0.299 nan 8.270 nan 0.000 0.401 16 V N 3.966 124.010 119.914 0.217 0.000 2.334 16 V HA 0.206 4.326 4.120 0.001 0.000 0.267 16 V C 0.630 176.777 176.094 0.088 0.000 1.040 16 V CA -0.015 62.373 62.300 0.146 0.000 0.866 16 V CB 0.854 32.745 31.823 0.113 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.365 119.962 114.554 0.072 0.000 2.976 17 T HA 0.212 4.563 4.350 0.001 0.000 0.257 17 T C 0.223 174.952 174.700 0.048 0.000 1.051 17 T CA 0.898 63.029 62.100 0.052 0.000 1.141 17 T CB -0.047 68.847 68.868 0.043 0.000 0.881 17 T HN 0.548 nan 8.240 nan 0.000 0.461 18 L N -1.804 119.451 121.223 0.053 0.000 2.466 18 L HA 0.922 5.262 4.340 0.001 0.000 0.258 18 L C -1.493 175.415 176.870 0.063 0.000 0.973 18 L CA -1.800 53.075 54.840 0.059 0.000 0.826 18 L CB 1.689 43.779 42.059 0.053 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.664 123.529 122.820 0.075 0.000 2.605 19 A HA 0.683 5.003 4.320 0.001 0.000 0.293 19 A C -1.534 176.103 177.584 0.089 0.000 1.216 19 A CA -0.208 51.866 52.037 0.061 0.000 0.742 19 A CB -0.035 18.981 19.000 0.026 0.000 1.170 19 A HN 0.952 nan 8.150 nan 0.000 0.443 20 H N 2.099 121.166 119.070 -0.005 0.000 2.495 20 H HA 0.632 5.188 4.556 0.001 0.000 0.348 20 H C -0.838 174.484 175.328 -0.010 0.000 1.113 20 H CA -0.613 55.433 56.048 -0.003 0.000 1.195 20 H CB 1.360 31.125 29.762 0.005 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.955 127.952 121.223 -0.376 0.000 2.295 21 L HA 0.465 4.805 4.340 0.001 0.000 0.285 21 L C -1.196 175.554 176.870 -0.199 0.000 1.035 21 L CA -0.543 54.169 54.840 -0.214 0.000 0.806 21 L CB 0.591 42.539 42.059 -0.184 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.525 126.075 120.570 -0.032 0.000 2.495 22 I HA 0.311 4.481 4.170 0.001 0.000 0.277 22 I C 0.221 176.303 176.117 -0.058 0.000 1.045 22 I CA -0.431 60.877 61.300 0.013 0.000 1.135 22 I CB 1.658 39.722 38.000 0.108 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.039 126.777 122.820 -0.136 0.000 2.354 23 A HA 0.481 4.801 4.320 0.001 0.000 0.269 23 A C 0.106 177.483 177.584 -0.346 0.000 1.109 23 A CA 0.014 51.824 52.037 -0.379 0.000 0.800 23 A CB -0.288 18.390 19.000 -0.537 0.000 1.045 23 A HN 0.936 nan 8.150 nan 0.000 0.489 24 H N -0.141 118.941 119.070 0.020 0.000 2.794 24 H HA -0.116 4.440 4.556 0.001 0.000 0.334 24 H C -2.260 173.082 175.328 0.023 0.000 1.154 24 H CA 0.294 56.352 56.048 0.018 0.000 1.129 24 H CB -1.523 28.248 29.762 0.014 0.000 1.600 24 H HN 0.600 nan 8.280 nan 0.000 0.410 25 P HA 0.077 nan 4.420 nan 0.000 0.220 25 P C 1.056 178.392 177.300 0.060 0.000 1.152 25 P CA 1.614 64.751 63.100 0.062 0.000 0.812 25 P CB 0.612 32.336 31.700 0.040 0.000 0.792 26 G N 0.131 108.966 108.800 0.059 0.000 2.690 26 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 26 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 26 G C 0.475 175.391 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.043 0.000 0.799 26 G HN 0.206 nan 8.290 nan 0.000 0.613 27 E N -0.164 120.046 120.200 0.018 0.000 2.106 27 E HA -0.144 4.207 4.350 0.001 0.000 0.192 27 E C 2.017 178.621 176.600 0.007 0.000 0.984 27 E CA 1.572 57.977 56.400 0.008 0.000 0.806 27 E CB -0.005 29.697 29.700 0.004 0.000 0.750 27 E HN 0.672 nan 8.360 nan 0.000 0.458 28 E N 0.253 120.460 120.200 0.011 0.000 2.031 28 E HA -0.226 4.125 4.350 0.001 0.000 0.193 28 E C 2.246 178.854 176.600 0.014 0.000 0.994 28 E CA 1.177 57.584 56.400 0.010 0.000 0.800 28 E CB -0.182 29.524 29.700 0.011 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.954 122.189 121.223 0.020 0.000 2.042 29 L HA -0.109 4.231 4.340 0.001 0.000 0.210 29 L C 2.325 179.213 176.870 0.029 0.000 1.076 29 L CA 2.270 57.126 54.840 0.027 0.000 0.749 29 L CB -0.832 41.247 42.059 0.033 0.000 0.893 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.752 122.081 122.820 0.021 0.000 1.908 30 A HA -0.296 4.024 4.320 0.001 0.000 0.218 30 A C 2.466 180.057 177.584 0.011 0.000 1.181 30 A CA 2.157 54.201 52.037 0.012 0.000 0.627 30 A CB -0.630 18.365 19.000 -0.009 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.445 31 K N -0.585 119.818 120.400 0.006 0.000 2.026 31 K HA -0.157 4.163 4.320 0.001 0.000 0.208 31 K C 2.039 178.645 176.600 0.010 0.000 1.048 31 K CA 1.410 57.699 56.287 0.003 0.000 0.929 31 K CB -0.079 32.421 32.500 -0.000 0.000 0.713 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 K N 0.728 121.137 120.400 0.015 0.000 2.032 32 K HA -0.142 4.178 4.320 0.001 0.000 0.209 32 K C 2.073 178.691 176.600 0.029 0.000 1.048 32 K CA 1.397 57.694 56.287 0.015 0.000 0.927 32 K CB -0.354 32.157 32.500 0.018 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.073 120.533 120.570 0.060 0.000 2.546 33 I HA -0.119 4.051 4.170 0.001 0.000 0.255 33 I C 0.887 177.099 176.117 0.158 0.000 1.163 33 I CA 0.894 62.270 61.300 0.127 0.000 1.457 33 I CB -0.204 37.888 38.000 0.153 0.000 1.092 33 I HN 0.381 nan 8.210 nan 0.000 0.434 34 G N 1.814 110.667 108.800 0.088 0.000 2.255 34 G HA2 -0.154 3.807 3.960 0.001 0.000 0.239 34 G HA3 -0.154 3.807 3.960 0.001 0.000 0.239 34 G C -0.032 174.926 174.900 0.096 0.000 1.083 34 G CA 0.137 45.284 45.100 0.079 0.000 0.826 34 G HN 0.356 nan 8.290 nan 0.000 0.493 35 V N -3.734 116.194 119.914 0.024 0.000 3.102 35 V HA 0.970 5.090 4.120 0.001 0.000 0.312 35 V C -2.190 173.790 176.094 -0.190 0.000 1.135 35 V CA -2.808 59.430 62.300 -0.104 0.000 1.022 35 V CB 1.724 33.493 31.823 -0.091 0.000 1.056 35 V HN 0.085 nan 8.190 nan 0.000 0.436 36 P HA 0.280 nan 4.420 nan 0.000 0.269 36 P C -0.900 176.291 177.300 -0.182 0.000 1.215 36 P CA 0.220 63.147 63.100 -0.290 0.000 0.780 36 P CB 0.331 31.768 31.700 -0.439 0.000 0.898 37 D N 0.931 121.268 120.400 -0.104 0.000 2.354 37 D HA 0.429 5.069 4.640 0.001 0.000 0.247 37 D C 0.370 176.645 176.300 -0.041 0.000 1.138 37 D CA 0.583 54.550 54.000 -0.055 0.000 0.958 37 D CB 0.268 41.050 40.800 -0.029 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.286 122.529 122.820 -0.007 0.000 2.945 38 A HA -0.073 4.247 4.320 0.001 0.000 0.251 38 A C 0.198 177.790 177.584 0.012 0.000 1.355 38 A CA 1.081 53.126 52.037 0.014 0.000 0.905 38 A CB -2.462 16.543 19.000 0.009 0.000 1.104 38 A HN 1.109 nan 8.150 nan 0.000 0.733 39 V N -4.369 115.545 119.914 0.000 0.000 2.962 39 V HA 0.991 5.112 4.120 0.001 0.000 0.313 39 V C 0.472 176.568 176.094 0.004 0.000 1.099 39 V CA -0.599 61.715 62.300 0.024 0.000 0.971 39 V CB 1.429 33.300 31.823 0.080 0.000 1.028 39 V HN 1.959 nan 8.190 nan 0.000 0.430 40 A N 3.625 126.439 122.820 -0.011 0.000 2.327 40 A HA 0.811 5.132 4.320 0.001 0.000 0.255 40 A C -0.207 177.392 177.584 0.026 0.000 1.099 40 A CA -0.373 51.636 52.037 -0.046 0.000 0.801 40 A CB 0.207 19.158 19.000 -0.082 0.000 1.062 40 A HN 0.998 nan 8.150 nan 0.000 0.496 41 I N -0.277 120.298 120.570 0.010 0.000 2.607 41 I HA 0.474 4.644 4.170 0.001 0.000 0.290 41 I C 0.293 176.421 176.117 0.019 0.000 1.129 41 I CA -0.418 60.907 61.300 0.041 0.000 1.042 41 I CB 2.403 40.432 38.000 0.048 0.000 1.242 41 I HN 0.760 nan 8.210 nan 0.000 0.421 42 G N 6.943 115.747 108.800 0.006 0.000 2.416 42 G HA2 0.767 4.727 3.960 0.001 0.000 0.324 42 G HA3 0.767 4.727 3.960 0.001 0.000 0.324 42 G C -1.008 173.884 174.900 -0.013 0.000 1.194 42 G CA -0.352 44.743 45.100 -0.008 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 2.103 122.690 120.570 0.028 0.000 2.436 43 I HA 0.430 4.601 4.170 0.001 0.000 0.289 43 I C -0.238 175.900 176.117 0.035 0.000 1.010 43 I CA -0.454 60.862 61.300 0.026 0.000 1.098 43 I CB 2.114 40.154 38.000 0.067 0.000 1.266 43 I HN 0.186 nan 8.210 nan 0.000 0.434 44 M N 5.074 124.681 119.600 0.011 0.000 2.393 44 M HA 0.400 4.880 4.480 0.001 0.000 0.299 44 M C -0.459 175.864 176.300 0.039 0.000 1.103 44 M CA -0.665 54.650 55.300 0.024 0.000 0.910 44 M CB 2.607 35.209 32.600 0.004 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.173 116.758 114.554 0.051 0.000 2.794 45 T HA 0.842 5.193 4.350 0.001 0.000 0.280 45 T C -0.873 173.869 174.700 0.070 0.000 0.987 45 T CA -0.635 61.501 62.100 0.061 0.000 0.993 45 T CB 0.800 69.702 68.868 0.057 0.000 0.939 45 T HN 0.623 nan 8.240 nan 0.000 0.449 46 L N 2.590 123.862 121.223 0.081 0.000 2.388 46 L HA 0.710 5.050 4.340 0.001 0.000 0.264 46 L C -0.235 176.701 176.870 0.111 0.000 0.998 46 L CA -0.929 53.979 54.840 0.113 0.000 0.817 46 L CB 2.854 44.976 42.059 0.104 0.000 1.338 46 L HN 0.727 nan 8.230 nan 0.000 0.414 47 T N 1.830 116.462 114.554 0.131 0.000 2.881 47 T HA 0.476 4.826 4.350 0.001 0.000 0.290 47 T C -2.712 172.024 174.700 0.061 0.000 1.000 47 T CA -1.172 60.973 62.100 0.074 0.000 0.978 47 T CB 2.311 71.195 68.868 0.026 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.220 nan 4.420 nan 0.000 0.275 48 P C 1.161 178.502 177.300 0.069 0.000 1.266 48 P CA -0.294 62.839 63.100 0.055 0.000 0.793 48 P CB 0.477 32.203 31.700 0.044 0.000 1.074 49 G N 0.276 109.105 108.800 0.049 0.000 2.450 49 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 49 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 49 G C 1.132 176.031 174.900 -0.002 0.000 1.130 49 G CA 0.651 45.771 45.100 0.034 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.270 120.464 120.200 -0.010 0.000 2.409 50 E HA 0.005 4.355 4.350 0.001 0.000 0.198 50 E C 2.562 179.161 176.600 -0.000 0.000 1.024 50 E CA 0.851 57.232 56.400 -0.031 0.000 0.861 50 E CB -0.309 29.377 29.700 -0.024 0.000 0.788 50 E HN 0.322 nan 8.360 nan 0.000 0.521 51 T N 0.080 114.661 114.554 0.045 0.000 2.929 51 T HA -0.132 4.218 4.350 0.001 0.000 0.271 51 T C 1.878 176.575 174.700 -0.007 0.000 1.085 51 T CA 0.956 63.084 62.100 0.047 0.000 1.125 51 T CB -0.173 68.781 68.868 0.144 0.000 0.874 51 T HN 0.298 nan 8.240 nan 0.000 0.494 52 A N 1.530 124.350 122.820 -0.001 0.000 1.972 52 A HA -0.039 4.281 4.320 0.001 0.000 0.219 52 A C 2.249 179.816 177.584 -0.029 0.000 1.169 52 A CA 1.282 53.313 52.037 -0.010 0.000 0.635 52 A CB -0.621 18.387 19.000 0.013 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 M N -0.687 118.891 119.600 -0.035 0.000 2.156 53 M HA -0.014 4.466 4.480 0.001 0.000 0.264 53 M C 1.981 178.253 176.300 -0.048 0.000 1.067 53 M CA 1.362 56.638 55.300 -0.040 0.000 1.131 53 M CB -0.509 32.066 32.600 -0.043 0.000 1.368 53 M HN 0.350 nan 8.290 nan 0.000 0.416 54 I N 0.448 120.987 120.570 -0.053 0.000 2.202 54 I HA -0.218 3.953 4.170 0.001 0.000 0.242 54 I C 2.815 178.880 176.117 -0.087 0.000 1.091 54 I CA 1.227 62.485 61.300 -0.070 0.000 1.368 54 I CB -0.720 37.230 38.000 -0.082 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.190 123.954 122.820 -0.093 0.000 1.933 55 A HA -0.129 4.191 4.320 0.001 0.000 0.218 55 A C 2.448 179.984 177.584 -0.081 0.000 1.175 55 A CA 1.908 53.888 52.037 -0.096 0.000 0.628 55 A CB -1.469 17.479 19.000 -0.086 0.000 0.814 55 A HN 0.473 nan 8.150 nan 0.000 0.444 56 G N -0.068 108.690 108.800 -0.070 0.000 2.446 56 G HA2 -0.349 3.612 3.960 0.001 0.000 0.217 56 G HA3 -0.349 3.612 3.960 0.001 0.000 0.217 56 G C 1.314 176.167 174.900 -0.077 0.000 1.168 56 G CA 1.545 46.602 45.100 -0.071 0.000 0.771 56 G HN 0.573 nan 8.290 nan 0.000 0.551 57 D N 0.388 120.746 120.400 -0.070 0.000 2.092 57 D HA -0.107 4.533 4.640 0.001 0.000 0.193 57 D C 2.637 178.893 176.300 -0.074 0.000 0.994 57 D CA 0.910 54.869 54.000 -0.069 0.000 0.828 57 D CB -0.372 40.392 40.800 -0.060 0.000 0.963 57 D HN 0.299 nan 8.370 nan 0.000 0.450 58 L N 0.131 121.308 121.223 -0.076 0.000 1.990 58 L HA -0.206 4.134 4.340 0.001 0.000 0.213 58 L C 2.709 179.534 176.870 -0.076 0.000 1.072 58 L CA 1.492 56.287 54.840 -0.075 0.000 0.755 58 L CB -0.849 41.160 42.059 -0.084 0.000 0.889 58 L HN 0.105 nan 8.230 nan 0.000 0.432 59 A N 0.048 122.819 122.820 -0.082 0.000 1.902 59 A HA -0.173 4.148 4.320 0.001 0.000 0.217 59 A C 2.273 179.801 177.584 -0.094 0.000 1.181 59 A CA 1.452 53.438 52.037 -0.084 0.000 0.623 59 A CB -0.745 18.202 19.000 -0.090 0.000 0.818 59 A HN 0.372 nan 8.150 nan 0.000 0.443 60 L N -0.954 120.205 121.223 -0.106 0.000 2.079 60 L HA -0.202 4.138 4.340 0.001 0.000 0.210 60 L C 2.415 179.225 176.870 -0.100 0.000 1.081 60 L CA 1.720 56.485 54.840 -0.125 0.000 0.752 60 L CB -0.355 41.623 42.059 -0.135 0.000 0.896 60 L HN 0.378 nan 8.230 nan 0.000 0.433 61 K N -0.606 119.746 120.400 -0.080 0.000 2.365 61 K HA 0.043 4.363 4.320 0.001 0.000 0.197 61 K C 1.992 178.558 176.600 -0.056 0.000 1.042 61 K CA 0.724 56.973 56.287 -0.064 0.000 0.987 61 K CB 0.115 32.581 32.500 -0.057 0.000 0.779 61 K HN 0.244 nan 8.250 nan 0.000 0.484 62 A N 1.085 123.870 122.820 -0.059 0.000 1.984 62 A HA 0.335 4.656 4.320 0.001 0.000 0.214 62 A C 0.910 178.466 177.584 -0.046 0.000 1.173 62 A CA 0.917 52.924 52.037 -0.051 0.000 0.673 62 A CB 0.205 19.174 19.000 -0.053 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.119 121.669 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.847 4.320 0.001 0.000 0.292 63 A C -1.689 175.868 177.584 -0.046 0.000 1.139 63 A CA -0.228 51.783 52.037 -0.044 0.000 0.665 63 A CB 0.166 19.141 19.000 -0.042 0.000 1.285 63 A HN -0.050 nan 8.150 nan 0.000 0.433 64 D N 1.101 121.484 120.400 -0.028 0.000 2.551 64 D HA 0.406 5.046 4.640 0.001 0.000 0.223 64 D C 0.037 176.339 176.300 0.004 0.000 1.144 64 D CA 0.428 54.424 54.000 -0.007 0.000 1.025 64 D CB -0.485 40.323 40.800 0.013 0.000 1.085 64 D HN 0.728 nan 8.370 nan 0.000 0.506 65 V N -0.313 119.577 119.914 -0.039 0.000 3.158 65 V HA 0.664 4.785 4.120 0.001 0.000 0.315 65 V C -0.234 175.781 176.094 -0.131 0.000 1.148 65 V CA -0.811 61.439 62.300 -0.083 0.000 1.042 65 V CB 2.229 33.976 31.823 -0.126 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N -0.017 118.715 119.070 -0.563 0.000 2.895 66 H HA 0.556 5.112 4.556 0.000 0.000 0.373 66 H C -1.152 173.848 175.328 -0.547 0.000 1.174 66 H CA -0.723 54.960 56.048 -0.608 0.000 1.144 66 H CB 2.578 31.842 29.762 -0.830 0.000 1.793 66 H HN 0.590 nan 8.280 nan 0.000 0.551 67 I N 2.187 122.664 120.570 -0.155 0.000 2.363 67 I HA 0.010 4.180 4.170 0.001 0.000 0.292 67 I C 1.514 177.733 176.117 0.170 0.000 1.075 67 I CA 0.165 61.444 61.300 -0.036 0.000 1.333 67 I CB 1.028 39.015 38.000 -0.021 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.452 116.382 108.800 0.217 0.000 2.414 68 G HA2 -0.073 3.887 3.960 0.001 0.000 0.215 68 G HA3 -0.073 3.887 3.960 0.001 0.000 0.215 68 G C 0.296 175.357 174.900 0.267 0.000 1.188 68 G CA 0.717 45.998 45.100 0.300 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -3.034 116.991 119.950 0.125 0.000 2.741 69 F HA 0.705 5.232 4.527 0.000 0.000 0.311 69 F C -1.605 174.236 175.800 0.068 0.000 1.149 69 F CA -1.592 56.461 58.000 0.088 0.000 0.930 69 F CB 1.478 40.525 39.000 0.078 0.000 1.312 69 F HN 0.039 nan 8.300 nan 0.000 0.450 70 L N 2.204 123.626 121.223 0.331 0.000 2.406 70 L HA 0.502 4.842 4.340 0.001 0.000 0.272 70 L C -1.759 175.264 176.870 0.256 0.000 0.980 70 L CA -0.378 54.578 54.840 0.194 0.000 0.831 70 L CB 1.550 43.659 42.059 0.084 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.438 124.991 120.400 0.255 0.000 2.464 71 D HA 0.194 4.834 4.640 0.001 0.000 0.243 71 D C 0.883 177.250 176.300 0.113 0.000 1.104 71 D CA -0.481 53.667 54.000 0.247 0.000 0.883 71 D CB 1.104 42.090 40.800 0.309 0.000 1.050 71 D HN 0.653 nan 8.370 nan 0.000 0.524 72 R N 2.152 122.603 120.500 -0.082 0.000 2.323 72 R HA 0.048 4.389 4.340 0.001 0.000 0.198 72 R C 0.329 176.415 176.300 -0.356 0.000 0.988 72 R CA 0.626 56.567 56.100 -0.264 0.000 1.041 72 R CB -0.220 29.839 30.300 -0.401 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.789 120.768 119.950 0.048 0.000 2.298 73 F HA 0.091 4.619 4.527 0.000 0.000 0.282 73 F C 2.696 178.519 175.800 0.038 0.000 1.045 73 F CA 0.790 58.812 58.000 0.036 0.000 1.280 73 F CB -0.359 38.656 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.380 115.475 115.700 0.257 0.000 2.461 74 S HA 0.265 4.735 4.470 0.001 0.000 0.228 74 S C 1.791 176.463 174.600 0.120 0.000 1.005 74 S CA 0.640 58.934 58.200 0.157 0.000 0.942 74 S CB -0.236 63.049 63.200 0.141 0.000 0.776 74 S HN 0.701 nan 8.310 nan 0.000 0.514 75 G N 0.786 109.656 108.800 0.116 0.000 2.131 75 G HA2 -0.006 3.955 3.960 0.001 0.000 0.223 75 G HA3 -0.006 3.955 3.960 0.001 0.000 0.223 75 G C 0.138 175.096 174.900 0.096 0.000 0.990 75 G CA -0.081 45.072 45.100 0.087 0.000 0.671 75 G HN 1.215 nan 8.290 nan 0.000 0.521 76 A N -0.510 122.394 122.820 0.139 0.000 2.340 76 A HA 0.867 5.188 4.320 0.001 0.000 0.268 76 A C -0.190 177.461 177.584 0.113 0.000 1.100 76 A CA 0.224 52.354 52.037 0.156 0.000 0.803 76 A CB 1.296 20.462 19.000 0.277 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.565 123.791 121.223 0.004 0.000 2.470 77 L HA 0.635 4.976 4.340 0.001 0.000 0.268 77 L C -1.421 175.295 176.870 -0.256 0.000 0.964 77 L CA -0.197 54.575 54.840 -0.112 0.000 0.839 77 L CB 2.139 44.159 42.059 -0.065 0.000 1.276 77 L HN 0.412 nan 8.230 nan 0.000 0.403 78 V N 6.246 125.843 119.914 -0.529 0.000 2.444 78 V HA 0.566 4.687 4.120 0.001 0.000 0.294 78 V C 0.115 176.056 176.094 -0.256 0.000 1.022 78 V CA -0.423 61.593 62.300 -0.474 0.000 0.850 78 V CB 1.552 32.877 31.823 -0.830 0.000 0.992 78 V HN 0.766 nan 8.190 nan 0.000 0.426 79 I N 3.273 123.771 120.570 -0.120 0.000 2.863 79 I HA 0.911 5.081 4.170 0.001 0.000 0.311 79 I C -0.833 175.311 176.117 0.045 0.000 1.026 79 I CA -0.909 60.344 61.300 -0.078 0.000 1.077 79 I CB 2.266 40.193 38.000 -0.122 0.000 1.262 79 I HN 0.687 nan 8.210 nan 0.000 0.461 80 Y N 0.964 121.253 120.300 -0.018 0.000 2.655 80 Y HA 0.988 5.538 4.550 0.000 0.000 0.336 80 Y C -0.204 175.696 175.900 0.001 0.000 1.154 80 Y CA -0.420 57.670 58.100 -0.017 0.000 1.055 80 Y CB 1.174 39.624 38.460 -0.017 0.000 1.295 80 Y HN 1.116 nan 8.280 nan 0.000 0.465 81 G N 0.272 109.170 108.800 0.163 0.000 2.339 81 G HA2 0.385 4.346 3.960 0.001 0.000 0.275 81 G HA3 0.385 4.346 3.960 0.001 0.000 0.275 81 G C -1.115 173.810 174.900 0.041 0.000 1.323 81 G CA -0.568 44.571 45.100 0.065 0.000 0.927 81 G HN 1.408 nan 8.290 nan 0.000 0.486 82 S N -0.657 115.050 115.700 0.012 0.000 2.576 82 S HA 0.332 4.802 4.470 0.001 0.000 0.272 82 S C 1.646 176.231 174.600 -0.024 0.000 1.352 82 S CA 0.335 58.532 58.200 -0.004 0.000 1.021 82 S CB 1.429 64.627 63.200 -0.003 0.000 0.887 82 S HN 1.488 nan 8.310 nan 0.000 0.542 83 V N 3.042 122.930 119.914 -0.043 0.000 2.392 83 V HA -0.103 4.017 4.120 0.001 0.000 0.249 83 V C 2.708 178.776 176.094 -0.044 0.000 1.059 83 V CA 2.374 64.636 62.300 -0.063 0.000 1.051 83 V CB -1.808 29.967 31.823 -0.079 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.622 108.160 108.800 -0.029 0.000 2.402 84 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 84 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 84 G C 1.775 176.658 174.900 -0.028 0.000 1.162 84 G CA 0.959 46.044 45.100 -0.025 0.000 0.777 84 G HN 0.600 nan 8.290 nan 0.000 0.539 85 A N 0.186 122.990 122.820 -0.026 0.000 1.877 85 A HA 0.072 4.393 4.320 0.001 0.000 0.216 85 A C 2.595 180.155 177.584 -0.039 0.000 1.186 85 A CA 1.839 53.859 52.037 -0.029 0.000 0.620 85 A CB -0.710 18.276 19.000 -0.023 0.000 0.822 85 A HN 0.249 nan 8.150 nan 0.000 0.443 86 V N 0.052 119.942 119.914 -0.040 0.000 2.407 86 V HA -0.259 3.861 4.120 0.001 0.000 0.248 86 V C 2.519 178.583 176.094 -0.049 0.000 1.055 86 V CA 2.303 64.575 62.300 -0.046 0.000 1.049 86 V CB -0.661 31.139 31.823 -0.039 0.000 0.662 86 V HN 0.770 nan 8.190 nan 0.000 0.455 87 E N 0.067 120.238 120.200 -0.048 0.000 2.072 87 E HA -0.289 4.062 4.350 0.001 0.000 0.191 87 E C 2.186 178.760 176.600 -0.043 0.000 0.985 87 E CA 1.549 57.919 56.400 -0.050 0.000 0.801 87 E CB 0.036 29.708 29.700 -0.048 0.000 0.750 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.548 120.724 120.200 -0.039 0.000 2.047 88 E HA -0.119 4.231 4.350 0.001 0.000 0.191 88 E C 1.796 178.371 176.600 -0.041 0.000 0.987 88 E CA 1.478 57.856 56.400 -0.036 0.000 0.799 88 E CB -0.358 29.322 29.700 -0.032 0.000 0.752 88 E HN 0.293 nan 8.360 nan 0.000 0.449 89 A N 0.913 123.705 122.820 -0.047 0.000 1.892 89 A HA -0.187 4.134 4.320 0.001 0.000 0.218 89 A C 2.351 179.903 177.584 -0.054 0.000 1.188 89 A CA 1.725 53.729 52.037 -0.055 0.000 0.631 89 A CB -0.912 18.049 19.000 -0.065 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.564 120.629 121.223 -0.049 0.000 1.994 90 L HA -0.191 4.149 4.340 0.001 0.000 0.208 90 L C 3.039 179.885 176.870 -0.039 0.000 1.071 90 L CA 1.711 56.525 54.840 -0.044 0.000 0.745 90 L CB -0.620 41.414 42.059 -0.041 0.000 0.892 90 L HN 0.592 nan 8.230 nan 0.000 0.431 91 S N -0.675 115.003 115.700 -0.037 0.000 2.359 91 S HA -0.267 4.203 4.470 0.001 0.000 0.223 91 S C 2.042 176.622 174.600 -0.033 0.000 1.039 91 S CA 1.475 59.657 58.200 -0.031 0.000 1.042 91 S CB -0.207 62.975 63.200 -0.029 0.000 0.915 91 S HN 0.376 nan 8.310 nan 0.000 0.439 92 Q N 0.439 120.217 119.800 -0.038 0.000 2.084 92 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 92 Q C 2.497 178.467 176.000 -0.050 0.000 0.978 92 Q CA 2.036 57.814 55.803 -0.041 0.000 0.844 92 Q CB -1.445 27.267 28.738 -0.043 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 T N 0.993 115.513 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.284 4.350 0.001 0.000 0.267 93 T C 2.128 176.782 174.700 -0.078 0.000 1.046 93 T CA 1.176 63.233 62.100 -0.072 0.000 1.139 93 T CB -0.171 68.653 68.868 -0.073 0.000 0.871 93 T HN 0.030 nan 8.240 nan 0.000 0.454 94 V N 2.411 122.293 119.914 -0.055 0.000 2.261 94 V HA -0.187 3.933 4.120 0.001 0.000 0.246 94 V C 2.824 178.893 176.094 -0.041 0.000 1.047 94 V CA 2.082 64.357 62.300 -0.042 0.000 1.015 94 V CB -1.068 30.745 31.823 -0.017 0.000 0.642 94 V HN 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.094 116.774 115.700 -0.033 0.000 2.382 95 S HA -0.121 4.350 4.470 0.001 0.000 0.228 95 S C 2.121 176.698 174.600 -0.038 0.000 1.027 95 S CA 1.362 59.546 58.200 -0.026 0.000 0.991 95 S CB -1.117 62.070 63.200 -0.022 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.906 110.672 108.800 -0.056 0.000 2.422 96 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 96 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 96 G C 1.427 176.267 174.900 -0.099 0.000 1.146 96 G CA 0.884 45.942 45.100 -0.069 0.000 0.769 96 G HN 0.505 nan 8.290 nan 0.000 0.547 97 L N 0.528 121.662 121.223 -0.148 0.000 2.072 97 L HA 0.086 4.427 4.340 0.001 0.000 0.205 97 L C 3.135 179.933 176.870 -0.120 0.000 1.079 97 L CA 0.916 55.591 54.840 -0.275 0.000 0.752 97 L CB -0.531 41.241 42.059 -0.478 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.545 108.243 108.800 -0.021 0.000 2.422 98 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 98 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 98 G C 1.750 176.673 174.900 0.039 0.000 1.140 98 G CA 0.403 45.537 45.100 0.058 0.000 0.775 98 G HN 0.217 nan 8.290 nan 0.000 0.545 99 R N -0.289 120.213 120.500 0.004 0.000 2.051 99 R HA 0.195 4.535 4.340 0.001 0.000 0.225 99 R C 2.542 178.845 176.300 0.005 0.000 1.155 99 R CA 0.653 56.755 56.100 0.002 0.000 0.945 99 R CB -0.363 29.930 30.300 -0.012 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.375 121.590 121.223 -0.013 0.000 2.093 100 L HA -0.111 4.230 4.340 0.001 0.000 0.208 100 L C 1.593 178.476 176.870 0.021 0.000 1.085 100 L CA 1.089 55.924 54.840 -0.010 0.000 0.755 100 L CB -0.007 42.030 42.059 -0.037 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.712 119.541 121.223 0.050 0.000 3.086 101 L HA 0.204 4.545 4.340 0.001 0.000 0.274 101 L C 0.300 177.316 176.870 0.243 0.000 1.184 101 L CA -0.192 54.742 54.840 0.157 0.000 1.002 101 L CB 0.234 42.417 42.059 0.207 0.000 1.383 101 L HN 0.155 nan 8.230 nan 0.000 0.582 102 N N 0.467 119.267 118.700 0.166 0.000 2.725 102 N HA -0.282 4.458 4.740 0.001 0.000 0.251 102 N C -0.389 175.235 175.510 0.191 0.000 1.031 102 N CA 0.531 53.663 53.050 0.136 0.000 0.720 102 N CB -1.430 37.102 38.487 0.076 0.000 0.930 102 N HN 0.367 nan 8.380 nan 0.000 0.543 103 Y N -0.127 120.173 120.300 0.000 0.000 2.357 103 Y HA 0.116 4.666 4.550 0.001 0.000 0.340 103 Y C 1.545 177.447 175.900 0.003 0.000 1.260 103 Y CA -0.135 57.966 58.100 0.002 0.000 1.425 103 Y CB 0.692 39.153 38.460 0.001 0.000 1.326 103 Y HN 0.031 nan 8.280 nan 0.000 0.580 104 T N 4.663 119.262 114.554 0.075 0.000 2.814 104 T HA 0.278 4.629 4.350 0.001 0.000 0.297 104 T C -0.375 174.387 174.700 0.104 0.000 0.956 104 T CA -0.363 61.772 62.100 0.059 0.000 1.123 104 T CB -0.124 68.748 68.868 0.008 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.153 124.424 121.223 0.081 0.000 2.347 105 L HA 0.780 5.121 4.340 0.001 0.000 0.268 105 L C 0.585 177.486 176.870 0.052 0.000 1.019 105 L CA -0.707 54.177 54.840 0.074 0.000 0.806 105 L CB 0.970 43.064 42.059 0.058 0.000 1.339 105 L HN 0.846 nan 8.230 nan 0.000 0.463 106 C N -3.045 116.283 119.300 0.045 0.000 3.235 106 C HA 0.734 5.195 4.460 0.001 0.000 0.351 106 C C -0.636 174.372 174.990 0.030 0.000 1.520 106 C CA -0.888 58.153 59.018 0.038 0.000 1.474 106 C CB 1.625 29.392 27.740 0.044 0.000 2.019 106 C HN 0.704 nan 8.230 nan 0.000 0.446 107 E N 0.977 121.195 120.200 0.030 0.000 2.313 107 E HA 0.281 4.631 4.350 0.001 0.000 0.272 107 E C -0.492 176.123 176.600 0.025 0.000 1.038 107 E CA -0.184 56.230 56.400 0.024 0.000 0.863 107 E CB 1.359 31.073 29.700 0.024 0.000 1.060 107 E HN 0.816 nan 8.360 nan 0.000 0.402 108 M N 2.000 121.606 119.600 0.010 0.000 2.233 108 M HA 0.125 4.605 4.480 0.001 0.000 0.350 108 M C -0.353 175.939 176.300 -0.013 0.000 1.176 108 M CA 0.213 55.511 55.300 -0.003 0.000 1.150 108 M CB 0.491 33.077 32.600 -0.023 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.150 116.682 114.554 -0.036 0.000 2.901 109 T HA 0.779 5.130 4.350 0.001 0.000 0.293 109 T C -1.353 173.113 174.700 -0.390 0.000 1.084 109 T CA -1.149 60.906 62.100 -0.075 0.000 1.008 109 T CB 1.902 70.865 68.868 0.159 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.267 120.434 120.400 -0.389 0.000 2.546 110 K HA 0.661 4.982 4.320 0.001 0.000 0.264 110 K C -1.608 174.867 176.600 -0.209 0.000 0.937 110 K CA -0.863 55.154 56.287 -0.450 0.000 0.833 110 K CB 2.137 34.513 32.500 -0.207 0.000 1.378 110 K HN 0.544 nan 8.250 nan 0.000 0.432 111 S N 1.859 117.490 115.700 -0.114 0.000 2.519 111 S HA 0.637 5.107 4.470 0.001 0.000 0.309 111 S C -0.602 174.029 174.600 0.053 0.000 1.100 111 S CA -0.806 57.441 58.200 0.077 0.000 1.059 111 S CB 0.681 64.022 63.200 0.234 0.000 1.008 111 S HN 0.456 nan 8.310 nan 0.000 0.478 112 L N 2.265 123.533 121.223 0.075 0.000 2.371 112 L HA 0.770 5.111 4.340 0.001 0.000 0.262 112 L C -0.192 176.758 176.870 0.134 0.000 1.006 112 L CA -0.885 54.028 54.840 0.122 0.000 0.818 112 L CB 1.414 43.529 42.059 0.094 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.318 120.200 0.197 0.000 2.725 113 E HA 0.000 4.350 4.350 0.001 0.000 0.291 113 E CA 0.000 56.437 56.400 0.061 0.000 0.976 113 E CB 0.000 29.720 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440