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_v 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 1.252 121.455 120.200 0.005 0.000 2.272 4 E HA 0.358 4.709 4.350 0.001 0.000 0.269 4 E C -1.391 175.213 176.600 0.007 0.000 0.877 4 E CA -0.655 55.748 56.400 0.006 0.000 0.755 4 E CB 2.231 31.934 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.791 123.296 120.500 0.008 0.000 2.295 5 R HA 0.475 4.815 4.340 0.001 0.000 0.324 5 R C -0.415 175.892 176.300 0.011 0.000 0.968 5 R CA -0.690 55.416 56.100 0.010 0.000 0.837 5 R CB 0.977 31.282 30.300 0.009 0.000 1.133 5 R HN 0.321 nan 8.270 nan 0.000 0.450 6 I N 4.704 125.282 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 0.001 0.000 0.293 6 I C 0.388 176.517 176.117 0.020 0.000 1.020 6 I CA -1.000 60.309 61.300 0.015 0.000 1.088 6 I CB 1.832 39.842 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.137 125.717 120.570 0.017 0.000 2.428 7 I HA 0.239 4.409 4.170 0.001 0.000 0.289 7 I C -0.006 176.126 176.117 0.025 0.000 1.019 7 I CA -0.383 60.929 61.300 0.021 0.000 1.351 7 I CB 0.706 38.712 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.154 125.981 119.800 0.045 0.000 2.337 8 Q HA 0.310 4.650 4.340 0.001 0.000 0.264 8 Q C -1.219 174.816 176.000 0.059 0.000 1.007 8 Q CA -0.556 55.282 55.803 0.059 0.000 0.727 8 Q CB 1.979 30.770 28.738 0.089 0.000 1.256 8 Q HN 0.523 nan 8.270 nan 0.000 0.467 9 E N 3.268 123.456 120.200 -0.020 0.000 2.166 9 E HA 0.129 4.479 4.350 0.001 0.000 0.279 9 E C -0.648 175.898 176.600 -0.090 0.000 1.095 9 E CA -0.180 56.133 56.400 -0.145 0.000 0.888 9 E CB 0.236 29.852 29.700 -0.140 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.505 121.454 119.950 -0.002 0.000 2.385 10 F HA 0.561 5.089 4.527 0.000 0.000 0.336 10 F C -0.060 175.737 175.800 -0.004 0.000 1.100 10 F CA -1.198 56.801 58.000 -0.003 0.000 1.116 10 F CB 0.593 39.593 39.000 0.000 0.000 1.166 10 F HN 0.073 nan 8.300 nan 0.000 0.511 11 V N -0.163 119.865 119.914 0.191 0.000 3.087 11 V HA 0.696 4.816 4.120 0.001 0.000 0.306 11 V C -2.769 173.385 176.094 0.101 0.000 1.187 11 V CA -2.066 60.302 62.300 0.114 0.000 0.999 11 V CB 1.066 32.903 31.823 0.024 0.000 1.049 11 V HN 0.761 nan 8.190 nan 0.000 0.431 12 P HA 0.527 nan 4.420 nan 0.000 0.271 12 P C 0.338 177.632 177.300 -0.010 0.000 1.216 12 P CA 0.438 63.560 63.100 0.037 0.000 0.776 12 P CB 0.737 32.456 31.700 0.031 0.000 0.881 13 G N 1.463 110.244 108.800 -0.031 0.000 2.547 13 G HA2 0.384 4.344 3.960 0.001 0.000 0.291 13 G HA3 0.384 4.344 3.960 0.001 0.000 0.291 13 G C -0.828 173.969 174.900 -0.170 0.000 1.211 13 G CA -0.718 44.333 45.100 -0.082 0.000 0.950 13 G HN 0.410 nan 8.290 nan 0.000 0.504 14 K N 0.634 120.853 120.400 -0.303 0.000 2.404 14 K HA 0.322 4.642 4.320 0.001 0.000 0.257 14 K C -0.657 175.575 176.600 -0.613 0.000 1.026 14 K CA -0.211 55.649 56.287 -0.711 0.000 0.951 14 K CB 1.497 33.396 32.500 -1.003 0.000 1.203 14 K HN 0.599 nan 8.250 nan 0.000 0.446 15 Q N 1.966 121.588 119.800 -0.297 0.000 2.352 15 Q HA 0.233 4.573 4.340 0.001 0.000 0.270 15 Q C -1.636 174.482 176.000 0.197 0.000 1.006 15 Q CA -0.702 55.109 55.803 0.014 0.000 0.880 15 Q CB 2.043 30.773 28.738 -0.014 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.974 124.019 119.914 0.219 0.000 2.334 16 V HA 0.197 4.318 4.120 0.001 0.000 0.267 16 V C 0.667 176.815 176.094 0.089 0.000 1.040 16 V CA -0.016 62.371 62.300 0.146 0.000 0.866 16 V CB 0.828 32.718 31.823 0.112 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.378 119.975 114.554 0.072 0.000 2.937 17 T HA 0.196 4.546 4.350 0.001 0.000 0.260 17 T C 0.235 174.964 174.700 0.049 0.000 1.051 17 T CA 0.951 63.082 62.100 0.052 0.000 1.141 17 T CB -0.075 68.819 68.868 0.044 0.000 0.879 17 T HN 0.554 nan 8.240 nan 0.000 0.459 18 L N -1.929 119.326 121.223 0.053 0.000 2.506 18 L HA 0.914 5.254 4.340 0.001 0.000 0.257 18 L C -1.521 175.387 176.870 0.064 0.000 0.964 18 L CA -1.801 53.074 54.840 0.059 0.000 0.836 18 L CB 1.674 43.766 42.059 0.054 0.000 1.384 18 L HN -0.156 nan 8.230 nan 0.000 0.410 19 A N 0.640 123.506 122.820 0.075 0.000 2.651 19 A HA 0.687 5.007 4.320 0.001 0.000 0.290 19 A C -1.541 176.096 177.584 0.087 0.000 1.185 19 A CA -0.203 51.871 52.037 0.061 0.000 0.746 19 A CB -0.022 18.993 19.000 0.026 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.074 121.141 119.070 -0.005 0.000 2.495 20 H HA 0.638 5.195 4.556 0.000 0.000 0.348 20 H C -0.872 174.451 175.328 -0.010 0.000 1.113 20 H CA -0.623 55.423 56.048 -0.003 0.000 1.195 20 H CB 1.374 31.139 29.762 0.005 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.954 127.964 121.223 -0.355 0.000 2.295 21 L HA 0.467 4.808 4.340 0.001 0.000 0.285 21 L C -1.211 175.551 176.870 -0.181 0.000 1.035 21 L CA -0.554 54.166 54.840 -0.199 0.000 0.806 21 L CB 0.615 42.568 42.059 -0.176 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.522 126.078 120.570 -0.023 0.000 2.495 22 I HA 0.315 4.486 4.170 0.001 0.000 0.277 22 I C 0.215 176.299 176.117 -0.055 0.000 1.045 22 I CA -0.432 60.880 61.300 0.019 0.000 1.135 22 I CB 1.661 39.727 38.000 0.110 0.000 1.241 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.049 126.790 122.820 -0.132 0.000 2.363 23 A HA 0.493 4.813 4.320 0.001 0.000 0.270 23 A C 0.095 177.477 177.584 -0.337 0.000 1.121 23 A CA -0.010 51.805 52.037 -0.371 0.000 0.800 23 A CB -0.277 18.408 19.000 -0.524 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.120 118.962 119.070 0.021 0.000 2.794 24 H HA -0.116 4.440 4.556 0.000 0.000 0.334 24 H C -2.256 173.086 175.328 0.023 0.000 1.154 24 H CA 0.291 56.350 56.048 0.018 0.000 1.129 24 H CB -1.527 28.244 29.762 0.014 0.000 1.600 24 H HN 0.601 nan 8.280 nan 0.000 0.410 25 P HA 0.079 nan 4.420 nan 0.000 0.220 25 P C 1.062 178.398 177.300 0.060 0.000 1.152 25 P CA 1.618 64.756 63.100 0.063 0.000 0.812 25 P CB 0.610 32.334 31.700 0.041 0.000 0.792 26 G N 0.133 108.969 108.800 0.059 0.000 2.690 26 G HA2 -0.203 3.757 3.960 0.001 0.000 0.686 26 G HA3 -0.203 3.757 3.960 0.001 0.000 0.686 26 G C 0.478 175.394 174.900 0.026 0.000 1.277 26 G CA -0.057 45.069 45.100 0.043 0.000 0.799 26 G HN 0.209 nan 8.290 nan 0.000 0.613 27 E N -0.165 120.046 120.200 0.018 0.000 2.106 27 E HA -0.146 4.204 4.350 0.001 0.000 0.192 27 E C 2.017 178.622 176.600 0.007 0.000 0.984 27 E CA 1.581 57.986 56.400 0.007 0.000 0.806 27 E CB -0.009 29.693 29.700 0.004 0.000 0.750 27 E HN 0.672 nan 8.360 nan 0.000 0.458 28 E N 0.244 120.451 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.001 0.000 0.193 28 E C 2.242 178.851 176.600 0.014 0.000 0.994 28 E CA 1.176 57.582 56.400 0.010 0.000 0.800 28 E CB -0.177 29.529 29.700 0.011 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.915 122.150 121.223 0.020 0.000 2.046 29 L HA -0.093 4.248 4.340 0.001 0.000 0.208 29 L C 2.317 179.205 176.870 0.029 0.000 1.077 29 L CA 2.232 57.088 54.840 0.027 0.000 0.747 29 L CB -0.806 41.273 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.754 122.079 122.820 0.021 0.000 1.908 30 A HA -0.290 4.031 4.320 0.001 0.000 0.218 30 A C 2.462 180.053 177.584 0.011 0.000 1.181 30 A CA 2.120 54.164 52.037 0.012 0.000 0.627 30 A CB -0.616 18.379 19.000 -0.009 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 K N -0.564 119.840 120.400 0.006 0.000 2.026 31 K HA -0.158 4.163 4.320 0.001 0.000 0.208 31 K C 2.036 178.643 176.600 0.010 0.000 1.048 31 K CA 1.408 57.697 56.287 0.003 0.000 0.929 31 K CB -0.076 32.424 32.500 -0.000 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.734 121.143 120.400 0.015 0.000 2.032 32 K HA -0.143 4.178 4.320 0.001 0.000 0.209 32 K C 2.070 178.687 176.600 0.029 0.000 1.048 32 K CA 1.412 57.708 56.287 0.016 0.000 0.927 32 K CB -0.364 32.147 32.500 0.018 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 I N -0.061 120.545 120.570 0.060 0.000 2.546 33 I HA -0.120 4.051 4.170 0.001 0.000 0.255 33 I C 0.901 177.113 176.117 0.158 0.000 1.163 33 I CA 0.891 62.267 61.300 0.127 0.000 1.457 33 I CB -0.216 37.877 38.000 0.155 0.000 1.092 33 I HN 0.383 nan 8.210 nan 0.000 0.434 34 G N 1.802 110.656 108.800 0.089 0.000 2.203 34 G HA2 -0.159 3.802 3.960 0.001 0.000 0.231 34 G HA3 -0.159 3.802 3.960 0.001 0.000 0.231 34 G C -0.009 174.950 174.900 0.098 0.000 1.058 34 G CA 0.148 45.297 45.100 0.081 0.000 0.781 34 G HN 0.358 nan 8.290 nan 0.000 0.496 35 V N -3.745 116.185 119.914 0.027 0.000 3.074 35 V HA 0.970 5.091 4.120 0.001 0.000 0.314 35 V C -2.180 173.801 176.094 -0.190 0.000 1.117 35 V CA -2.818 59.422 62.300 -0.100 0.000 1.014 35 V CB 1.734 33.506 31.823 -0.085 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.901 176.287 177.300 -0.186 0.000 1.215 36 P CA 0.223 63.145 63.100 -0.296 0.000 0.780 36 P CB 0.331 31.759 31.700 -0.452 0.000 0.898 37 D N 0.956 121.292 120.400 -0.106 0.000 2.354 37 D HA 0.429 5.070 4.640 0.001 0.000 0.247 37 D C 0.370 176.644 176.300 -0.043 0.000 1.138 37 D CA 0.577 54.544 54.000 -0.056 0.000 0.958 37 D CB 0.271 41.053 40.800 -0.030 0.000 1.144 37 D HN 0.466 nan 8.370 nan 0.000 0.458 38 A N -0.261 122.554 122.820 -0.008 0.000 2.887 38 A HA -0.076 4.245 4.320 0.001 0.000 0.257 38 A C 0.201 177.792 177.584 0.011 0.000 1.372 38 A CA 1.090 53.135 52.037 0.013 0.000 0.879 38 A CB -2.466 16.539 19.000 0.008 0.000 1.082 38 A HN 1.103 nan 8.150 nan 0.000 0.703 39 V N -4.347 115.567 119.914 -0.001 0.000 2.914 39 V HA 0.990 5.110 4.120 0.001 0.000 0.314 39 V C 0.472 176.569 176.094 0.004 0.000 1.084 39 V CA -0.603 61.711 62.300 0.023 0.000 0.963 39 V CB 1.430 33.300 31.823 0.078 0.000 1.025 39 V HN 1.952 nan 8.190 nan 0.000 0.432 40 A N 3.704 126.518 122.820 -0.010 0.000 2.327 40 A HA 0.814 5.134 4.320 0.001 0.000 0.255 40 A C -0.210 177.391 177.584 0.027 0.000 1.099 40 A CA -0.383 51.627 52.037 -0.045 0.000 0.801 40 A CB 0.219 19.169 19.000 -0.083 0.000 1.062 40 A HN 0.995 nan 8.150 nan 0.000 0.496 41 I N -0.301 120.276 120.570 0.011 0.000 2.656 41 I HA 0.477 4.647 4.170 0.001 0.000 0.292 41 I C 0.299 176.428 176.117 0.020 0.000 1.144 41 I CA -0.427 60.898 61.300 0.042 0.000 1.038 41 I CB 2.415 40.445 38.000 0.049 0.000 1.244 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.871 115.676 108.800 0.007 0.000 2.416 42 G HA2 0.772 4.732 3.960 0.001 0.000 0.324 42 G HA3 0.772 4.732 3.960 0.001 0.000 0.324 42 G C -1.020 173.873 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.737 45.100 -0.007 0.000 0.922 42 G HN 0.440 nan 8.290 nan 0.000 0.467 43 I N 1.983 122.570 120.570 0.029 0.000 2.466 43 I HA 0.436 4.607 4.170 0.001 0.000 0.289 43 I C -0.250 175.888 176.117 0.035 0.000 1.026 43 I CA -0.481 60.834 61.300 0.026 0.000 1.078 43 I CB 2.170 40.209 38.000 0.065 0.000 1.249 43 I HN 0.187 nan 8.210 nan 0.000 0.429 44 M N 5.031 124.638 119.600 0.012 0.000 2.393 44 M HA 0.401 4.881 4.480 0.001 0.000 0.299 44 M C -0.469 175.854 176.300 0.039 0.000 1.103 44 M CA -0.665 54.649 55.300 0.024 0.000 0.910 44 M CB 2.595 35.198 32.600 0.004 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.115 116.699 114.554 0.051 0.000 2.824 45 T HA 0.850 5.200 4.350 0.001 0.000 0.280 45 T C -0.865 173.877 174.700 0.070 0.000 0.995 45 T CA -0.635 61.502 62.100 0.061 0.000 1.009 45 T CB 0.849 69.752 68.868 0.057 0.000 0.955 45 T HN 0.629 nan 8.240 nan 0.000 0.452 46 L N 2.509 123.781 121.223 0.081 0.000 2.409 46 L HA 0.704 5.045 4.340 0.001 0.000 0.262 46 L C -0.286 176.651 176.870 0.112 0.000 0.992 46 L CA -0.929 53.979 54.840 0.113 0.000 0.817 46 L CB 2.879 44.999 42.059 0.103 0.000 1.350 46 L HN 0.736 nan 8.230 nan 0.000 0.411 47 T N 1.804 116.438 114.554 0.133 0.000 2.881 47 T HA 0.476 4.826 4.350 0.001 0.000 0.290 47 T C -2.721 172.017 174.700 0.064 0.000 1.000 47 T CA -1.177 60.968 62.100 0.076 0.000 0.978 47 T CB 2.322 71.207 68.868 0.028 0.000 0.997 47 T HN 0.283 nan 8.240 nan 0.000 0.443 48 P HA 0.221 nan 4.420 nan 0.000 0.275 48 P C 1.166 178.508 177.300 0.070 0.000 1.266 48 P CA -0.293 62.841 63.100 0.056 0.000 0.793 48 P CB 0.472 32.198 31.700 0.044 0.000 1.074 49 G N 0.287 109.116 108.800 0.048 0.000 2.450 49 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 49 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 49 G C 1.122 176.020 174.900 -0.003 0.000 1.130 49 G CA 0.651 45.771 45.100 0.033 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.285 120.478 120.200 -0.011 0.000 2.409 50 E HA 0.005 4.355 4.350 0.001 0.000 0.198 50 E C 2.560 179.160 176.600 -0.001 0.000 1.024 50 E CA 0.852 57.233 56.400 -0.032 0.000 0.861 50 E CB -0.312 29.373 29.700 -0.025 0.000 0.788 50 E HN 0.329 nan 8.360 nan 0.000 0.521 51 T N 0.052 114.632 114.554 0.044 0.000 2.929 51 T HA -0.127 4.223 4.350 0.001 0.000 0.271 51 T C 1.892 176.587 174.700 -0.008 0.000 1.085 51 T CA 0.953 63.080 62.100 0.045 0.000 1.125 51 T CB -0.173 68.779 68.868 0.140 0.000 0.874 51 T HN 0.299 nan 8.240 nan 0.000 0.494 52 A N 1.559 124.378 122.820 -0.001 0.000 1.972 52 A HA -0.052 4.269 4.320 0.001 0.000 0.219 52 A C 2.250 179.817 177.584 -0.029 0.000 1.169 52 A CA 1.330 53.360 52.037 -0.010 0.000 0.635 52 A CB -0.634 18.374 19.000 0.013 0.000 0.810 52 A HN 0.511 nan 8.150 nan 0.000 0.446 53 M N -0.737 118.842 119.600 -0.035 0.000 2.200 53 M HA 0.003 4.483 4.480 0.001 0.000 0.265 53 M C 1.972 178.243 176.300 -0.048 0.000 1.066 53 M CA 1.314 56.590 55.300 -0.040 0.000 1.127 53 M CB -0.481 32.093 32.600 -0.043 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.426 120.964 120.570 -0.053 0.000 2.202 54 I HA -0.211 3.959 4.170 0.001 0.000 0.242 54 I C 2.797 178.862 176.117 -0.088 0.000 1.091 54 I CA 1.207 62.465 61.300 -0.070 0.000 1.368 54 I CB -0.691 37.259 38.000 -0.083 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.162 123.925 122.820 -0.094 0.000 1.933 55 A HA -0.106 4.214 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 1.815 53.794 52.037 -0.096 0.000 0.628 55 A CB -1.430 17.517 19.000 -0.088 0.000 0.814 55 A HN 0.464 nan 8.150 nan 0.000 0.444 56 G N 0.006 108.764 108.800 -0.070 0.000 2.476 56 G HA2 -0.354 3.606 3.960 0.001 0.000 0.218 56 G HA3 -0.354 3.606 3.960 0.001 0.000 0.218 56 G C 1.313 176.166 174.900 -0.077 0.000 1.164 56 G CA 1.554 46.612 45.100 -0.071 0.000 0.768 56 G HN 0.571 nan 8.290 nan 0.000 0.560 57 D N 0.388 120.746 120.400 -0.070 0.000 2.092 57 D HA -0.110 4.530 4.640 0.001 0.000 0.193 57 D C 2.638 178.893 176.300 -0.074 0.000 0.994 57 D CA 0.937 54.895 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 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.137 121.314 121.223 -0.076 0.000 1.990 58 L HA -0.207 4.134 4.340 0.001 0.000 0.213 58 L C 2.718 179.543 176.870 -0.076 0.000 1.072 58 L CA 1.483 56.277 54.840 -0.076 0.000 0.755 58 L CB -0.868 41.141 42.059 -0.084 0.000 0.889 58 L HN 0.105 nan 8.230 nan 0.000 0.432 59 A N 0.118 122.888 122.820 -0.082 0.000 1.908 59 A HA -0.181 4.139 4.320 0.001 0.000 0.218 59 A C 2.273 179.800 177.584 -0.094 0.000 1.181 59 A CA 1.519 53.505 52.037 -0.085 0.000 0.627 59 A CB -0.780 18.166 19.000 -0.090 0.000 0.818 59 A HN 0.376 nan 8.150 nan 0.000 0.445 60 L N -1.004 120.155 121.223 -0.106 0.000 2.079 60 L HA -0.198 4.142 4.340 0.001 0.000 0.210 60 L C 2.395 179.205 176.870 -0.100 0.000 1.081 60 L CA 1.697 56.462 54.840 -0.126 0.000 0.752 60 L CB -0.348 41.629 42.059 -0.136 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.626 119.726 120.400 -0.081 0.000 2.418 61 K HA 0.060 4.380 4.320 0.001 0.000 0.195 61 K C 1.988 178.554 176.600 -0.056 0.000 1.035 61 K CA 0.683 56.931 56.287 -0.065 0.000 1.003 61 K CB 0.147 32.613 32.500 -0.057 0.000 0.793 61 K HN 0.236 nan 8.250 nan 0.000 0.494 62 A N 1.124 123.908 122.820 -0.060 0.000 1.984 62 A HA 0.333 4.653 4.320 0.001 0.000 0.214 62 A C 0.914 178.470 177.584 -0.046 0.000 1.173 62 A CA 0.927 52.934 52.037 -0.051 0.000 0.673 62 A CB 0.201 19.169 19.000 -0.053 0.000 0.830 62 A HN 0.240 nan 8.150 nan 0.000 0.453 63 A N -1.133 121.656 122.820 -0.053 0.000 2.557 63 A HA 0.528 4.848 4.320 0.001 0.000 0.292 63 A C -1.686 175.870 177.584 -0.047 0.000 1.139 63 A CA -0.237 51.774 52.037 -0.044 0.000 0.665 63 A CB 0.179 19.154 19.000 -0.042 0.000 1.285 63 A HN -0.050 nan 8.150 nan 0.000 0.433 64 D N 1.108 121.491 120.400 -0.028 0.000 2.608 64 D HA 0.404 5.045 4.640 0.001 0.000 0.224 64 D C 0.020 176.323 176.300 0.004 0.000 1.123 64 D CA 0.432 54.428 54.000 -0.007 0.000 1.030 64 D CB -0.479 40.329 40.800 0.014 0.000 1.093 64 D HN 0.730 nan 8.370 nan 0.000 0.497 65 V N -0.369 119.521 119.914 -0.040 0.000 3.113 65 V HA 0.659 4.779 4.120 0.001 0.000 0.316 65 V C -0.253 175.756 176.094 -0.141 0.000 1.125 65 V CA -0.811 61.439 62.300 -0.084 0.000 1.026 65 V CB 2.239 33.986 31.823 -0.126 0.000 1.080 65 V HN 0.306 nan 8.190 nan 0.000 0.444 66 H N 0.187 118.925 119.070 -0.553 0.000 2.821 66 H HA 0.554 5.110 4.556 0.000 0.000 0.373 66 H C -1.094 173.906 175.328 -0.547 0.000 1.165 66 H CA -0.719 54.967 56.048 -0.604 0.000 1.154 66 H CB 2.562 31.834 29.762 -0.816 0.000 1.765 66 H HN 0.598 nan 8.280 nan 0.000 0.549 67 I N 2.268 122.741 120.570 -0.162 0.000 2.363 67 I HA -0.000 4.170 4.170 0.001 0.000 0.292 67 I C 1.531 177.743 176.117 0.158 0.000 1.075 67 I CA 0.168 61.442 61.300 -0.043 0.000 1.333 67 I CB 0.955 38.939 38.000 -0.026 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.482 116.406 108.800 0.206 0.000 2.433 68 G HA2 -0.081 3.879 3.960 0.001 0.000 0.216 68 G HA3 -0.081 3.879 3.960 0.001 0.000 0.216 68 G C 0.302 175.360 174.900 0.264 0.000 1.186 68 G CA 0.724 46.003 45.100 0.298 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.009 117.015 119.950 0.124 0.000 2.741 69 F HA 0.710 5.237 4.527 0.000 0.000 0.311 69 F C -1.578 174.263 175.800 0.067 0.000 1.149 69 F CA -1.599 56.454 58.000 0.087 0.000 0.930 69 F CB 1.486 40.533 39.000 0.078 0.000 1.312 69 F HN 0.044 nan 8.300 nan 0.000 0.450 70 L N 2.189 123.613 121.223 0.334 0.000 2.406 70 L HA 0.510 4.851 4.340 0.001 0.000 0.272 70 L C -1.769 175.256 176.870 0.259 0.000 0.980 70 L CA -0.386 54.573 54.840 0.197 0.000 0.831 70 L CB 1.567 43.678 42.059 0.085 0.000 1.253 70 L HN 0.816 nan 8.230 nan 0.000 0.406 71 D N 4.391 124.944 120.400 0.255 0.000 2.464 71 D HA 0.196 4.836 4.640 0.001 0.000 0.243 71 D C 0.858 177.226 176.300 0.113 0.000 1.104 71 D CA -0.489 53.659 54.000 0.247 0.000 0.883 71 D CB 1.138 42.121 40.800 0.307 0.000 1.050 71 D HN 0.654 nan 8.370 nan 0.000 0.524 72 R N 2.208 122.662 120.500 -0.077 0.000 2.323 72 R HA 0.046 4.386 4.340 0.001 0.000 0.198 72 R C 0.321 176.403 176.300 -0.363 0.000 0.988 72 R CA 0.631 56.573 56.100 -0.263 0.000 1.041 72 R CB -0.223 29.838 30.300 -0.398 0.000 0.926 72 R HN 0.219 nan 8.270 nan 0.000 0.476 73 F N 0.830 120.809 119.950 0.047 0.000 2.298 73 F HA 0.088 4.615 4.527 0.000 0.000 0.282 73 F C 2.709 178.531 175.800 0.038 0.000 1.045 73 F CA 0.821 58.842 58.000 0.036 0.000 1.280 73 F CB -0.381 38.634 39.000 0.024 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.380 115.474 115.700 0.256 0.000 2.461 74 S HA 0.263 4.733 4.470 0.001 0.000 0.228 74 S C 1.794 176.465 174.600 0.120 0.000 1.005 74 S CA 0.629 58.923 58.200 0.156 0.000 0.942 74 S CB -0.252 63.033 63.200 0.142 0.000 0.776 74 S HN 0.704 nan 8.310 nan 0.000 0.514 75 G N 0.825 109.694 108.800 0.115 0.000 2.132 75 G HA2 -0.011 3.949 3.960 0.001 0.000 0.234 75 G HA3 -0.011 3.949 3.960 0.001 0.000 0.234 75 G C 0.142 175.100 174.900 0.097 0.000 0.989 75 G CA -0.072 45.081 45.100 0.087 0.000 0.676 75 G HN 1.220 nan 8.290 nan 0.000 0.522 76 A N -0.520 122.384 122.820 0.139 0.000 2.340 76 A HA 0.858 5.178 4.320 0.001 0.000 0.268 76 A C -0.175 177.478 177.584 0.116 0.000 1.100 76 A CA 0.253 52.385 52.037 0.158 0.000 0.803 76 A CB 1.273 20.442 19.000 0.280 0.000 1.043 76 A HN 1.674 nan 8.150 nan 0.000 0.488 77 L N 2.625 123.851 121.223 0.005 0.000 2.476 77 L HA 0.625 4.965 4.340 0.001 0.000 0.269 77 L C -1.425 175.292 176.870 -0.256 0.000 0.965 77 L CA -0.182 54.591 54.840 -0.112 0.000 0.845 77 L CB 2.115 44.135 42.059 -0.065 0.000 1.259 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.288 125.882 119.914 -0.533 0.000 2.444 78 V HA 0.563 4.683 4.120 0.001 0.000 0.294 78 V C 0.128 176.063 176.094 -0.265 0.000 1.022 78 V CA -0.423 61.588 62.300 -0.481 0.000 0.850 78 V CB 1.540 32.858 31.823 -0.842 0.000 0.992 78 V HN 0.760 nan 8.190 nan 0.000 0.426 79 I N 3.311 123.805 120.570 -0.125 0.000 2.863 79 I HA 0.910 5.080 4.170 0.001 0.000 0.311 79 I C -0.816 175.323 176.117 0.037 0.000 1.026 79 I CA -0.903 60.346 61.300 -0.085 0.000 1.077 79 I CB 2.240 40.165 38.000 -0.125 0.000 1.262 79 I HN 0.684 nan 8.210 nan 0.000 0.461 80 Y N 1.008 121.297 120.300 -0.018 0.000 2.655 80 Y HA 0.986 5.536 4.550 0.000 0.000 0.336 80 Y C -0.204 175.697 175.900 0.002 0.000 1.154 80 Y CA -0.419 57.671 58.100 -0.016 0.000 1.055 80 Y CB 1.174 39.624 38.460 -0.016 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.290 109.192 108.800 0.170 0.000 2.339 81 G HA2 0.385 4.345 3.960 0.001 0.000 0.275 81 G HA3 0.385 4.345 3.960 0.001 0.000 0.275 81 G C -1.113 173.813 174.900 0.044 0.000 1.323 81 G CA -0.561 44.582 45.100 0.072 0.000 0.927 81 G HN 1.412 nan 8.290 nan 0.000 0.486 82 S N -0.620 115.089 115.700 0.014 0.000 2.576 82 S HA 0.341 4.811 4.470 0.001 0.000 0.272 82 S C 1.661 176.247 174.600 -0.024 0.000 1.352 82 S CA 0.340 58.538 58.200 -0.003 0.000 1.021 82 S CB 1.428 64.627 63.200 -0.002 0.000 0.887 82 S HN 1.494 nan 8.310 nan 0.000 0.542 83 V N 3.093 122.981 119.914 -0.043 0.000 2.332 83 V HA -0.116 4.004 4.120 0.001 0.000 0.248 83 V C 2.723 178.791 176.094 -0.043 0.000 1.055 83 V CA 2.409 64.671 62.300 -0.062 0.000 1.038 83 V CB -1.823 29.952 31.823 -0.079 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.680 108.102 108.800 -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 1.767 176.651 174.900 -0.027 0.000 1.162 84 G CA 0.970 46.056 45.100 -0.024 0.000 0.777 84 G HN 0.607 nan 8.290 nan 0.000 0.539 85 A N 0.148 122.953 122.820 -0.025 0.000 1.873 85 A HA 0.098 4.418 4.320 0.001 0.000 0.215 85 A C 2.594 180.155 177.584 -0.038 0.000 1.186 85 A CA 1.778 53.798 52.037 -0.028 0.000 0.616 85 A CB -0.671 18.316 19.000 -0.022 0.000 0.823 85 A HN 0.242 nan 8.150 nan 0.000 0.442 86 V N 0.074 119.964 119.914 -0.039 0.000 2.343 86 V HA -0.265 3.855 4.120 0.001 0.000 0.247 86 V C 2.523 178.588 176.094 -0.048 0.000 1.051 86 V CA 2.315 64.588 62.300 -0.045 0.000 1.036 86 V CB -0.669 31.131 31.823 -0.038 0.000 0.654 86 V HN 0.767 nan 8.190 nan 0.000 0.451 87 E N 0.042 120.213 120.200 -0.048 0.000 2.077 87 E HA -0.295 4.055 4.350 0.001 0.000 0.193 87 E C 2.188 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.609 57.979 56.400 -0.049 0.000 0.800 87 E CB 0.027 29.698 29.700 -0.047 0.000 0.746 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.548 120.725 120.200 -0.039 0.000 2.047 88 E HA -0.125 4.226 4.350 0.001 0.000 0.191 88 E C 1.801 178.376 176.600 -0.041 0.000 0.987 88 E CA 1.501 57.879 56.400 -0.036 0.000 0.799 88 E CB -0.379 29.301 29.700 -0.032 0.000 0.752 88 E HN 0.293 nan 8.360 nan 0.000 0.449 89 A N 0.979 123.770 122.820 -0.047 0.000 1.892 89 A HA -0.201 4.119 4.320 0.001 0.000 0.218 89 A C 2.371 179.923 177.584 -0.053 0.000 1.188 89 A CA 1.803 53.807 52.037 -0.055 0.000 0.631 89 A CB -0.982 17.979 19.000 -0.065 0.000 0.822 89 A HN 0.373 nan 8.150 nan 0.000 0.447 90 L N -0.519 120.674 121.223 -0.049 0.000 1.994 90 L HA -0.203 4.137 4.340 0.001 0.000 0.208 90 L C 3.042 179.889 176.870 -0.039 0.000 1.071 90 L CA 1.751 56.565 54.840 -0.043 0.000 0.745 90 L CB -0.619 41.416 42.059 -0.041 0.000 0.892 90 L HN 0.602 nan 8.230 nan 0.000 0.431 91 S N -0.696 114.982 115.700 -0.037 0.000 2.359 91 S HA -0.264 4.206 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 1.455 59.636 58.200 -0.031 0.000 1.042 91 S CB -0.201 62.981 63.200 -0.029 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.448 120.225 119.800 -0.038 0.000 2.084 92 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 92 Q C 2.487 178.457 176.000 -0.050 0.000 0.978 92 Q CA 2.037 57.815 55.803 -0.041 0.000 0.844 92 Q CB -1.443 27.269 28.738 -0.043 0.000 0.898 92 Q HN 0.669 nan 8.270 nan 0.000 0.426 93 T N 0.929 115.449 114.554 -0.057 0.000 2.821 93 T HA -0.060 4.290 4.350 0.001 0.000 0.267 93 T C 2.121 176.774 174.700 -0.078 0.000 1.046 93 T CA 1.118 63.175 62.100 -0.072 0.000 1.139 93 T CB -0.144 68.680 68.868 -0.073 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.406 122.287 119.914 -0.055 0.000 2.270 94 V HA -0.184 3.936 4.120 0.001 0.000 0.245 94 V C 2.823 178.893 176.094 -0.041 0.000 1.043 94 V CA 2.068 64.343 62.300 -0.043 0.000 1.014 94 V CB -1.064 30.749 31.823 -0.017 0.000 0.645 94 V HN 0.615 nan 8.190 nan 0.000 0.447 95 S N 1.154 116.834 115.700 -0.033 0.000 2.368 95 S HA -0.134 4.337 4.470 0.001 0.000 0.225 95 S C 2.136 176.713 174.600 -0.038 0.000 1.030 95 S CA 1.397 59.581 58.200 -0.026 0.000 0.999 95 S CB -1.188 61.999 63.200 -0.022 0.000 0.844 95 S HN 0.574 nan 8.310 nan 0.000 0.459 96 G N 1.938 110.705 108.800 -0.056 0.000 2.442 96 G HA2 -0.072 3.888 3.960 0.001 0.000 0.219 96 G HA3 -0.072 3.888 3.960 0.001 0.000 0.219 96 G C 1.431 176.272 174.900 -0.098 0.000 1.141 96 G CA 0.948 46.007 45.100 -0.069 0.000 0.763 96 G HN 0.505 nan 8.290 nan 0.000 0.554 97 L N 0.513 121.647 121.223 -0.147 0.000 2.072 97 L HA 0.084 4.424 4.340 0.001 0.000 0.205 97 L C 3.149 179.948 176.870 -0.119 0.000 1.079 97 L CA 0.925 55.601 54.840 -0.273 0.000 0.752 97 L CB -0.562 41.213 42.059 -0.473 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.542 108.246 108.800 -0.020 0.000 2.422 98 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 98 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 98 G C 1.746 176.670 174.900 0.039 0.000 1.140 98 G CA 0.434 45.569 45.100 0.059 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.285 120.217 120.500 0.004 0.000 2.051 99 R HA 0.190 4.530 4.340 0.001 0.000 0.225 99 R C 2.552 178.855 176.300 0.006 0.000 1.155 99 R CA 0.680 56.782 56.100 0.003 0.000 0.945 99 R CB -0.375 29.918 30.300 -0.012 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.382 121.597 121.223 -0.013 0.000 2.093 100 L HA -0.118 4.223 4.340 0.001 0.000 0.208 100 L C 1.608 178.491 176.870 0.022 0.000 1.085 100 L CA 1.104 55.938 54.840 -0.009 0.000 0.755 100 L CB -0.014 42.023 42.059 -0.036 0.000 0.904 100 L HN 0.283 nan 8.230 nan 0.000 0.435 101 L N -1.719 119.534 121.223 0.051 0.000 3.086 101 L HA 0.203 4.543 4.340 0.001 0.000 0.274 101 L C 0.302 177.320 176.870 0.247 0.000 1.184 101 L CA -0.190 54.746 54.840 0.159 0.000 1.002 101 L CB 0.242 42.426 42.059 0.209 0.000 1.383 101 L HN 0.157 nan 8.230 nan 0.000 0.582 102 N N 0.452 119.253 118.700 0.169 0.000 2.725 102 N HA -0.282 4.459 4.740 0.001 0.000 0.251 102 N C -0.395 175.230 175.510 0.191 0.000 1.031 102 N CA 0.534 53.666 53.050 0.138 0.000 0.720 102 N CB -1.433 37.100 38.487 0.076 0.000 0.930 102 N HN 0.365 nan 8.380 nan 0.000 0.543 103 Y N -0.126 120.174 120.300 0.000 0.000 2.357 103 Y HA 0.121 4.671 4.550 0.000 0.000 0.340 103 Y C 1.552 177.454 175.900 0.003 0.000 1.260 103 Y CA -0.126 57.975 58.100 0.002 0.000 1.425 103 Y CB 0.698 39.159 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.627 119.225 114.554 0.074 0.000 2.814 104 T HA 0.288 4.639 4.350 0.001 0.000 0.297 104 T C -0.392 174.371 174.700 0.105 0.000 0.956 104 T CA -0.368 61.767 62.100 0.059 0.000 1.123 104 T CB -0.093 68.779 68.868 0.008 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.117 124.389 121.223 0.081 0.000 2.347 105 L HA 0.783 5.123 4.340 0.001 0.000 0.268 105 L C 0.554 177.455 176.870 0.052 0.000 1.019 105 L CA -0.712 54.173 54.840 0.074 0.000 0.806 105 L CB 1.014 43.107 42.059 0.058 0.000 1.339 105 L HN 0.847 nan 8.230 nan 0.000 0.463 106 C N -3.036 116.291 119.300 0.045 0.000 3.161 106 C HA 0.736 5.196 4.460 0.001 0.000 0.330 106 C C -0.633 174.375 174.990 0.030 0.000 1.396 106 C CA -0.891 58.149 59.018 0.038 0.000 1.536 106 C CB 1.626 29.392 27.740 0.044 0.000 1.978 106 C HN 0.704 nan 8.230 nan 0.000 0.454 107 E N 0.976 121.194 120.200 0.030 0.000 2.313 107 E HA 0.277 4.627 4.350 0.001 0.000 0.272 107 E C -0.474 176.140 176.600 0.024 0.000 1.038 107 E CA -0.185 56.229 56.400 0.023 0.000 0.863 107 E CB 1.344 31.058 29.700 0.023 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 1.993 121.598 119.600 0.008 0.000 2.233 108 M HA 0.120 4.600 4.480 0.001 0.000 0.350 108 M C -0.348 175.942 176.300 -0.016 0.000 1.176 108 M CA 0.234 55.531 55.300 -0.005 0.000 1.150 108 M CB 0.481 33.067 32.600 -0.024 0.000 1.530 108 M HN 0.545 nan 8.290 nan 0.000 0.459 109 T N 2.158 116.687 114.554 -0.043 0.000 2.901 109 T HA 0.776 5.126 4.350 0.001 0.000 0.293 109 T C -1.365 173.095 174.700 -0.400 0.000 1.084 109 T CA -1.152 60.896 62.100 -0.087 0.000 1.008 109 T CB 1.911 70.862 68.868 0.138 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.299 120.459 120.400 -0.400 0.000 2.527 110 K HA 0.663 4.983 4.320 0.001 0.000 0.260 110 K C -1.600 174.871 176.600 -0.216 0.000 0.937 110 K CA -0.865 55.152 56.287 -0.449 0.000 0.826 110 K CB 2.152 34.529 32.500 -0.205 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.902 117.533 115.700 -0.116 0.000 2.519 111 S HA 0.633 5.103 4.470 0.001 0.000 0.309 111 S C -0.603 174.029 174.600 0.053 0.000 1.100 111 S CA -0.801 57.444 58.200 0.075 0.000 1.059 111 S CB 0.658 63.998 63.200 0.233 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.297 123.564 121.223 0.075 0.000 2.371 112 L HA 0.772 5.113 4.340 0.001 0.000 0.262 112 L C -0.189 176.762 176.870 0.135 0.000 1.006 112 L CA -0.881 54.033 54.840 0.123 0.000 0.818 112 L CB 1.431 43.546 42.059 0.094 0.000 1.354 112 L HN 0.548 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 0.001 0.000 0.291 113 E CA 0.000 56.435 56.400 0.059 0.000 0.976 113 E CB 0.000 29.720 29.700 0.033 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440