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_B 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 4.710 4.350 -0.000 0.000 0.269 4 E C -1.381 175.224 176.600 0.007 0.000 0.877 4 E CA -0.661 55.743 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 2.763 123.268 120.500 0.008 0.000 2.295 5 R HA 0.480 4.820 4.340 -0.000 0.000 0.324 5 R C -0.419 175.887 176.300 0.011 0.000 0.968 5 R CA -0.689 55.417 56.100 0.010 0.000 0.837 5 R CB 0.980 31.285 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.679 125.257 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 6 I C 0.367 176.496 176.117 0.020 0.000 1.020 6 I CA -0.994 60.315 61.300 0.015 0.000 1.088 6 I CB 1.853 39.863 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.095 125.675 120.570 0.017 0.000 2.428 7 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 7 I C -0.009 176.123 176.117 0.024 0.000 1.019 7 I CA -0.381 60.932 61.300 0.021 0.000 1.351 7 I CB 0.714 38.720 38.000 0.009 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.116 125.943 119.800 0.044 0.000 2.337 8 Q HA 0.309 4.649 4.340 -0.000 0.000 0.264 8 Q C -1.227 174.806 176.000 0.054 0.000 1.007 8 Q CA -0.555 55.282 55.803 0.058 0.000 0.727 8 Q CB 1.985 30.777 28.738 0.089 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.266 123.451 120.200 -0.025 0.000 2.166 9 E HA 0.129 4.479 4.350 -0.000 0.000 0.279 9 E C -0.650 175.890 176.600 -0.100 0.000 1.095 9 E CA -0.188 56.120 56.400 -0.153 0.000 0.888 9 E CB 0.233 29.845 29.700 -0.145 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.521 121.470 119.950 -0.001 0.000 2.385 10 F HA 0.556 5.084 4.527 0.001 0.000 0.336 10 F C -0.053 175.744 175.800 -0.004 0.000 1.100 10 F CA -1.198 56.801 58.000 -0.002 0.000 1.116 10 F CB 0.575 39.576 39.000 0.001 0.000 1.166 10 F HN 0.071 nan 8.300 nan 0.000 0.511 11 V N -0.172 119.856 119.914 0.189 0.000 3.087 11 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 11 V C -2.766 173.389 176.094 0.102 0.000 1.187 11 V CA -2.087 60.282 62.300 0.114 0.000 0.999 11 V CB 1.072 32.910 31.823 0.024 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.344 177.638 177.300 -0.010 0.000 1.216 12 P CA 0.452 63.575 63.100 0.037 0.000 0.776 12 P CB 0.736 32.455 31.700 0.032 0.000 0.881 13 G N 1.547 110.329 108.800 -0.030 0.000 2.580 13 G HA2 0.379 4.339 3.960 -0.000 0.000 0.278 13 G HA3 0.379 4.339 3.960 -0.000 0.000 0.278 13 G C -0.822 173.977 174.900 -0.169 0.000 1.212 13 G CA -0.714 44.338 45.100 -0.081 0.000 0.939 13 G HN 0.412 nan 8.290 nan 0.000 0.513 14 K N 0.610 120.832 120.400 -0.298 0.000 2.449 14 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 14 K C -0.652 175.590 176.600 -0.597 0.000 0.989 14 K CA -0.218 55.652 56.287 -0.696 0.000 0.916 14 K CB 1.517 33.429 32.500 -0.980 0.000 1.136 14 K HN 0.605 nan 8.250 nan 0.000 0.439 15 Q N 1.927 121.551 119.800 -0.294 0.000 2.352 15 Q HA 0.237 4.577 4.340 -0.000 0.000 0.270 15 Q C -1.679 174.439 176.000 0.197 0.000 1.006 15 Q CA -0.708 55.104 55.803 0.014 0.000 0.880 15 Q CB 2.046 30.776 28.738 -0.013 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.880 123.924 119.914 0.216 0.000 2.334 16 V HA 0.213 4.333 4.120 -0.000 0.000 0.267 16 V C 0.624 176.771 176.094 0.088 0.000 1.040 16 V CA -0.043 62.344 62.300 0.145 0.000 0.866 16 V CB 0.864 32.754 31.823 0.111 0.000 1.019 16 V HN 1.001 nan 8.190 nan 0.000 0.468 17 T N 5.342 119.939 114.554 0.072 0.000 2.937 17 T HA 0.208 4.558 4.350 -0.000 0.000 0.260 17 T C 0.221 174.951 174.700 0.049 0.000 1.051 17 T CA 0.918 63.049 62.100 0.052 0.000 1.141 17 T CB -0.056 68.838 68.868 0.044 0.000 0.879 17 T HN 0.551 nan 8.240 nan 0.000 0.459 18 L N -1.823 119.432 121.223 0.053 0.000 2.506 18 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 18 L C -1.524 175.384 176.870 0.063 0.000 0.964 18 L CA -1.806 53.070 54.840 0.059 0.000 0.836 18 L CB 1.670 43.761 42.059 0.054 0.000 1.384 18 L HN -0.147 nan 8.230 nan 0.000 0.410 19 A N 0.720 123.585 122.820 0.074 0.000 2.651 19 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 19 A C -1.549 176.087 177.584 0.086 0.000 1.185 19 A CA -0.210 51.863 52.037 0.060 0.000 0.746 19 A CB 0.016 19.031 19.000 0.025 0.000 1.213 19 A HN 0.963 nan 8.150 nan 0.000 0.429 20 H N 2.074 121.140 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.202 4.556 0.000 0.000 0.353 20 H C -0.902 174.420 175.328 -0.010 0.000 1.109 20 H CA -0.623 55.423 56.048 -0.003 0.000 1.192 20 H CB 1.386 31.151 29.762 0.004 0.000 1.555 20 H HN 0.583 nan 8.280 nan 0.000 0.518 21 L N 6.904 127.899 121.223 -0.381 0.000 2.295 21 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 21 L C -1.236 175.521 176.870 -0.189 0.000 1.035 21 L CA -0.584 54.131 54.840 -0.208 0.000 0.806 21 L CB 0.680 42.630 42.059 -0.182 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.461 126.015 120.570 -0.027 0.000 2.495 22 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 22 I C 0.205 176.289 176.117 -0.055 0.000 1.045 22 I CA -0.433 60.878 61.300 0.018 0.000 1.135 22 I CB 1.680 39.746 38.000 0.111 0.000 1.241 22 I HN 0.728 nan 8.210 nan 0.000 0.469 23 A N 4.040 126.779 122.820 -0.134 0.000 2.354 23 A HA 0.488 4.808 4.320 -0.000 0.000 0.269 23 A C 0.102 177.483 177.584 -0.338 0.000 1.109 23 A CA 0.007 51.819 52.037 -0.375 0.000 0.800 23 A CB -0.280 18.395 19.000 -0.542 0.000 1.045 23 A HN 0.937 nan 8.150 nan 0.000 0.489 24 H N -0.125 118.958 119.070 0.021 0.000 2.794 24 H HA -0.117 4.439 4.556 -0.000 0.000 0.334 24 H C -2.247 173.095 175.328 0.024 0.000 1.154 24 H CA 0.280 56.339 56.048 0.018 0.000 1.129 24 H CB -1.505 28.265 29.762 0.015 0.000 1.600 24 H HN 0.601 nan 8.280 nan 0.000 0.410 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.055 178.391 177.300 0.060 0.000 1.152 25 P CA 1.620 64.758 63.100 0.063 0.000 0.812 25 P CB 0.604 32.329 31.700 0.042 0.000 0.792 26 G N 0.171 109.007 108.800 0.060 0.000 2.692 26 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.686 26 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.686 26 G C 0.490 175.405 174.900 0.026 0.000 1.243 26 G CA -0.058 45.068 45.100 0.043 0.000 0.782 26 G HN 0.214 nan 8.290 nan 0.000 0.625 27 E N -0.109 120.101 120.200 0.017 0.000 2.106 27 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 27 E C 2.015 178.619 176.600 0.007 0.000 0.984 27 E CA 1.609 58.014 56.400 0.007 0.000 0.806 27 E CB -0.009 29.693 29.700 0.003 0.000 0.750 27 E HN 0.680 nan 8.360 nan 0.000 0.458 28 E N 0.242 120.449 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 28 E C 2.251 178.860 176.600 0.014 0.000 0.994 28 E CA 1.175 57.581 56.400 0.010 0.000 0.800 28 E CB -0.187 29.519 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.943 122.178 121.223 0.020 0.000 2.042 29 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 29 L C 2.321 179.209 176.870 0.029 0.000 1.076 29 L CA 2.265 57.121 54.840 0.027 0.000 0.749 29 L CB -0.815 41.264 42.059 0.033 0.000 0.893 29 L HN 0.261 nan 8.230 nan 0.000 0.432 30 A N -0.788 122.045 122.820 0.021 0.000 1.908 30 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 30 A C 2.465 180.055 177.584 0.011 0.000 1.181 30 A CA 2.111 54.156 52.037 0.013 0.000 0.627 30 A CB -0.615 18.381 19.000 -0.008 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.570 119.834 120.400 0.006 0.000 2.026 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 31 K C 2.027 178.633 176.600 0.009 0.000 1.048 31 K CA 1.382 57.670 56.287 0.002 0.000 0.929 31 K CB -0.074 32.425 32.500 -0.001 0.000 0.713 31 K HN 0.191 nan 8.250 nan 0.000 0.439 32 K N 0.757 121.165 120.400 0.014 0.000 2.032 32 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 32 K C 2.072 178.687 176.600 0.026 0.000 1.048 32 K CA 1.408 57.704 56.287 0.014 0.000 0.927 32 K CB -0.372 32.138 32.500 0.017 0.000 0.712 32 K HN 0.286 nan 8.250 nan 0.000 0.441 33 I N -0.024 120.580 120.570 0.057 0.000 2.546 33 I HA -0.125 4.044 4.170 -0.000 0.000 0.255 33 I C 0.895 177.102 176.117 0.150 0.000 1.163 33 I CA 0.909 62.282 61.300 0.123 0.000 1.457 33 I CB -0.231 37.861 38.000 0.154 0.000 1.092 33 I HN 0.387 nan 8.210 nan 0.000 0.434 34 G N 1.791 110.641 108.800 0.084 0.000 2.248 34 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 34 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 34 G C -0.015 174.943 174.900 0.097 0.000 1.085 34 G CA 0.152 45.297 45.100 0.075 0.000 0.845 34 G HN 0.362 nan 8.290 nan 0.000 0.494 35 V N -3.763 116.168 119.914 0.028 0.000 3.102 35 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 35 V C -2.204 173.778 176.094 -0.188 0.000 1.135 35 V CA -2.817 59.426 62.300 -0.096 0.000 1.022 35 V CB 1.734 33.510 31.823 -0.079 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.285 nan 4.420 nan 0.000 0.269 36 P C -0.903 176.285 177.300 -0.187 0.000 1.215 36 P CA 0.217 63.139 63.100 -0.296 0.000 0.780 36 P CB 0.331 31.759 31.700 -0.453 0.000 0.898 37 D N 1.034 121.370 120.400 -0.107 0.000 2.354 37 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 37 D C 0.397 176.671 176.300 -0.043 0.000 1.138 37 D CA 0.610 54.577 54.000 -0.056 0.000 0.958 37 D CB 0.262 41.044 40.800 -0.031 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.230 122.585 122.820 -0.008 0.000 2.945 38 A HA -0.075 4.244 4.320 -0.000 0.000 0.251 38 A C 0.202 177.793 177.584 0.012 0.000 1.355 38 A CA 1.072 53.117 52.037 0.013 0.000 0.905 38 A CB -2.457 16.548 19.000 0.008 0.000 1.104 38 A HN 1.104 nan 8.150 nan 0.000 0.733 39 V N -4.325 115.589 119.914 -0.000 0.000 2.962 39 V HA 0.991 5.111 4.120 -0.000 0.000 0.313 39 V C 0.473 176.571 176.094 0.006 0.000 1.099 39 V CA -0.592 61.723 62.300 0.024 0.000 0.971 39 V CB 1.433 33.302 31.823 0.076 0.000 1.028 39 V HN 1.959 nan 8.190 nan 0.000 0.430 40 A N 3.672 126.487 122.820 -0.007 0.000 2.327 40 A HA 0.811 5.131 4.320 -0.000 0.000 0.255 40 A C -0.206 177.396 177.584 0.029 0.000 1.099 40 A CA -0.376 51.636 52.037 -0.043 0.000 0.801 40 A CB 0.208 19.160 19.000 -0.081 0.000 1.062 40 A HN 0.994 nan 8.150 nan 0.000 0.496 41 I N -0.318 120.260 120.570 0.013 0.000 2.656 41 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 41 I C 0.298 176.428 176.117 0.021 0.000 1.144 41 I CA -0.431 60.895 61.300 0.044 0.000 1.038 41 I CB 2.426 40.457 38.000 0.052 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.855 115.660 108.800 0.008 0.000 2.416 42 G HA2 0.771 4.731 3.960 -0.000 0.000 0.324 42 G HA3 0.771 4.731 3.960 -0.000 0.000 0.324 42 G C -1.033 173.860 174.900 -0.012 0.000 1.194 42 G CA -0.354 44.741 45.100 -0.008 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.046 122.633 120.570 0.028 0.000 2.466 43 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 43 I C -0.237 175.901 176.117 0.034 0.000 1.026 43 I CA -0.466 60.849 61.300 0.025 0.000 1.078 43 I CB 2.144 40.183 38.000 0.066 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.017 124.622 119.600 0.009 0.000 2.393 44 M HA 0.405 4.885 4.480 -0.000 0.000 0.299 44 M C -0.455 175.866 176.300 0.036 0.000 1.103 44 M CA -0.667 54.646 55.300 0.022 0.000 0.910 44 M CB 2.610 35.210 32.600 0.001 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.130 116.713 114.554 0.049 0.000 2.824 45 T HA 0.846 5.196 4.350 -0.000 0.000 0.280 45 T C -0.877 173.865 174.700 0.069 0.000 0.995 45 T CA -0.633 61.503 62.100 0.060 0.000 1.009 45 T CB 0.828 69.730 68.868 0.057 0.000 0.955 45 T HN 0.628 nan 8.240 nan 0.000 0.452 46 L N 2.555 123.826 121.223 0.080 0.000 2.409 46 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 46 L C -0.292 176.645 176.870 0.112 0.000 0.992 46 L CA -0.925 53.983 54.840 0.113 0.000 0.817 46 L CB 2.879 44.998 42.059 0.101 0.000 1.350 46 L HN 0.736 nan 8.230 nan 0.000 0.411 47 T N 1.829 116.463 114.554 0.134 0.000 2.881 47 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 47 T C -2.724 172.013 174.700 0.062 0.000 1.000 47 T CA -1.174 60.971 62.100 0.076 0.000 0.978 47 T CB 2.314 71.199 68.868 0.028 0.000 0.997 47 T HN 0.281 nan 8.240 nan 0.000 0.443 48 P HA 0.211 nan 4.420 nan 0.000 0.275 48 P C 1.176 178.517 177.300 0.069 0.000 1.266 48 P CA -0.277 62.856 63.100 0.056 0.000 0.793 48 P CB 0.466 32.192 31.700 0.044 0.000 1.074 49 G N 0.348 109.177 108.800 0.049 0.000 2.450 49 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 49 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 49 G C 1.133 176.030 174.900 -0.004 0.000 1.130 49 G CA 0.664 45.784 45.100 0.033 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.266 120.459 120.200 -0.012 0.000 2.409 50 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 50 E C 2.582 179.181 176.600 -0.002 0.000 1.024 50 E CA 0.867 57.248 56.400 -0.033 0.000 0.861 50 E CB -0.330 29.354 29.700 -0.026 0.000 0.788 50 E HN 0.326 nan 8.360 nan 0.000 0.521 51 T N 0.139 114.719 114.554 0.044 0.000 2.929 51 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 51 T C 1.889 176.583 174.700 -0.010 0.000 1.085 51 T CA 0.985 63.112 62.100 0.045 0.000 1.125 51 T CB -0.199 68.754 68.868 0.141 0.000 0.874 51 T HN 0.301 nan 8.240 nan 0.000 0.494 52 A N 1.531 124.348 122.820 -0.004 0.000 1.972 52 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 52 A C 2.254 179.818 177.584 -0.032 0.000 1.169 52 A CA 1.332 53.361 52.037 -0.013 0.000 0.635 52 A CB -0.631 18.374 19.000 0.009 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.725 118.852 119.600 -0.038 0.000 2.156 53 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 53 M C 1.972 178.242 176.300 -0.050 0.000 1.067 53 M CA 1.329 56.603 55.300 -0.042 0.000 1.131 53 M CB -0.493 32.080 32.600 -0.044 0.000 1.368 53 M HN 0.345 nan 8.290 nan 0.000 0.416 54 I N 0.451 120.988 120.570 -0.054 0.000 2.202 54 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 54 I C 2.807 178.871 176.117 -0.089 0.000 1.091 54 I CA 1.204 62.461 61.300 -0.071 0.000 1.368 54 I CB -0.701 37.249 38.000 -0.084 0.000 1.058 54 I HN 0.251 nan 8.210 nan 0.000 0.410 55 A N 1.177 123.940 122.820 -0.096 0.000 1.933 55 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 55 A C 2.450 179.984 177.584 -0.083 0.000 1.175 55 A CA 1.845 53.823 52.037 -0.099 0.000 0.628 55 A CB -1.447 17.499 19.000 -0.090 0.000 0.814 55 A HN 0.466 nan 8.150 nan 0.000 0.444 56 G N -0.000 108.756 108.800 -0.072 0.000 2.476 56 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 56 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 56 G C 1.310 176.163 174.900 -0.079 0.000 1.164 56 G CA 1.560 46.616 45.100 -0.073 0.000 0.768 56 G HN 0.576 nan 8.290 nan 0.000 0.560 57 D N 0.365 120.722 120.400 -0.072 0.000 2.092 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 57 D C 2.626 178.881 176.300 -0.075 0.000 0.994 57 D CA 0.935 54.893 54.000 -0.070 0.000 0.828 57 D CB -0.370 40.393 40.800 -0.061 0.000 0.963 57 D HN 0.301 nan 8.370 nan 0.000 0.450 58 L N 0.120 121.296 121.223 -0.077 0.000 1.990 58 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 58 L C 2.710 179.534 176.870 -0.077 0.000 1.072 58 L CA 1.485 56.279 54.840 -0.076 0.000 0.755 58 L CB -0.850 41.157 42.059 -0.086 0.000 0.889 58 L HN 0.114 nan 8.230 nan 0.000 0.432 59 A N 0.087 122.857 122.820 -0.083 0.000 1.908 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 59 A C 2.266 179.793 177.584 -0.095 0.000 1.181 59 A CA 1.477 53.462 52.037 -0.086 0.000 0.627 59 A CB -0.762 18.183 19.000 -0.092 0.000 0.818 59 A HN 0.374 nan 8.150 nan 0.000 0.445 60 L N -0.971 120.187 121.223 -0.107 0.000 2.079 60 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 60 L C 2.414 179.224 176.870 -0.100 0.000 1.081 60 L CA 1.736 56.500 54.840 -0.126 0.000 0.752 60 L CB -0.368 41.609 42.059 -0.136 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.590 119.762 120.400 -0.081 0.000 2.365 61 K HA 0.051 4.370 4.320 -0.000 0.000 0.197 61 K C 1.998 178.564 176.600 -0.056 0.000 1.042 61 K CA 0.707 56.955 56.287 -0.065 0.000 0.987 61 K CB 0.125 32.591 32.500 -0.057 0.000 0.779 61 K HN 0.240 nan 8.250 nan 0.000 0.484 62 A N 1.087 123.871 122.820 -0.060 0.000 1.984 62 A HA 0.332 4.652 4.320 -0.000 0.000 0.214 62 A C 0.904 178.461 177.584 -0.046 0.000 1.173 62 A CA 0.933 52.940 52.037 -0.051 0.000 0.673 62 A CB 0.200 19.168 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.141 121.648 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 63 A C -1.717 175.840 177.584 -0.045 0.000 1.139 63 A CA -0.225 51.787 52.037 -0.043 0.000 0.665 63 A CB 0.138 19.114 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.086 121.470 120.400 -0.027 0.000 2.558 64 D HA 0.415 5.055 4.640 -0.000 0.000 0.221 64 D C -0.015 176.289 176.300 0.006 0.000 1.143 64 D CA 0.417 54.414 54.000 -0.005 0.000 1.010 64 D CB -0.405 40.404 40.800 0.015 0.000 1.068 64 D HN 0.755 nan 8.370 nan 0.000 0.511 65 V N -0.301 119.591 119.914 -0.036 0.000 3.113 65 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 65 V C -0.287 175.727 176.094 -0.134 0.000 1.125 65 V CA -0.811 61.441 62.300 -0.080 0.000 1.026 65 V CB 2.264 34.013 31.823 -0.124 0.000 1.080 65 V HN 0.319 nan 8.190 nan 0.000 0.444 66 H N 0.135 118.876 119.070 -0.548 0.000 2.895 66 H HA 0.556 5.112 4.556 -0.000 0.000 0.373 66 H C -1.129 173.868 175.328 -0.552 0.000 1.174 66 H CA -0.719 54.970 56.048 -0.599 0.000 1.144 66 H CB 2.573 31.849 29.762 -0.811 0.000 1.793 66 H HN 0.597 nan 8.280 nan 0.000 0.551 67 I N 2.218 122.689 120.570 -0.165 0.000 2.363 67 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 67 I C 1.522 177.733 176.117 0.157 0.000 1.075 67 I CA 0.169 61.441 61.300 -0.047 0.000 1.333 67 I CB 1.012 38.995 38.000 -0.028 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.469 116.397 108.800 0.213 0.000 2.414 68 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 68 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 68 G C 0.295 175.362 174.900 0.279 0.000 1.188 68 G CA 0.730 46.018 45.100 0.314 0.000 0.783 68 G HN 0.657 nan 8.290 nan 0.000 0.537 69 F N -3.033 116.991 119.950 0.124 0.000 2.741 69 F HA 0.713 5.239 4.527 -0.001 0.000 0.311 69 F C -1.588 174.252 175.800 0.067 0.000 1.149 69 F CA -1.604 56.449 58.000 0.087 0.000 0.930 69 F CB 1.484 40.532 39.000 0.079 0.000 1.312 69 F HN 0.038 nan 8.300 nan 0.000 0.450 70 L N 2.136 123.553 121.223 0.324 0.000 2.406 70 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 70 L C -1.761 175.262 176.870 0.255 0.000 0.980 70 L CA -0.384 54.569 54.840 0.189 0.000 0.831 70 L CB 1.560 43.667 42.059 0.080 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.355 124.907 120.400 0.253 0.000 2.464 71 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 71 D C 0.868 177.234 176.300 0.111 0.000 1.104 71 D CA -0.477 53.672 54.000 0.248 0.000 0.883 71 D CB 1.114 42.103 40.800 0.314 0.000 1.050 71 D HN 0.646 nan 8.370 nan 0.000 0.524 72 R N 2.165 122.614 120.500 -0.085 0.000 2.323 72 R HA 0.048 4.388 4.340 -0.000 0.000 0.198 72 R C 0.329 176.408 176.300 -0.369 0.000 0.988 72 R CA 0.621 56.559 56.100 -0.270 0.000 1.041 72 R CB -0.216 29.841 30.300 -0.406 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.854 120.833 119.950 0.048 0.000 2.298 73 F HA 0.083 4.610 4.527 -0.000 0.000 0.282 73 F C 2.721 178.544 175.800 0.038 0.000 1.045 73 F CA 0.821 58.843 58.000 0.037 0.000 1.280 73 F CB -0.412 38.604 39.000 0.026 0.000 1.114 73 F HN 0.082 nan 8.300 nan 0.000 0.546 74 S N -0.332 115.525 115.700 0.261 0.000 2.461 74 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 74 S C 1.801 176.473 174.600 0.120 0.000 1.005 74 S CA 0.672 58.967 58.200 0.158 0.000 0.942 74 S CB -0.305 62.981 63.200 0.143 0.000 0.776 74 S HN 0.720 nan 8.310 nan 0.000 0.514 75 G N 0.778 109.647 108.800 0.115 0.000 2.131 75 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.223 75 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.223 75 G C 0.138 175.094 174.900 0.094 0.000 0.990 75 G CA -0.072 45.080 45.100 0.086 0.000 0.671 75 G HN 1.216 nan 8.290 nan 0.000 0.521 76 A N -0.515 122.387 122.820 0.137 0.000 2.340 76 A HA 0.867 5.187 4.320 -0.000 0.000 0.268 76 A C -0.191 177.457 177.584 0.105 0.000 1.100 76 A CA 0.248 52.376 52.037 0.153 0.000 0.803 76 A CB 1.290 20.455 19.000 0.275 0.000 1.043 76 A HN 1.673 nan 8.150 nan 0.000 0.488 77 L N 2.552 123.769 121.223 -0.009 0.000 2.516 77 L HA 0.609 4.949 4.340 -0.000 0.000 0.267 77 L C -1.444 175.263 176.870 -0.272 0.000 0.957 77 L CA -0.161 54.602 54.840 -0.128 0.000 0.860 77 L CB 2.068 44.083 42.059 -0.073 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.269 125.850 119.914 -0.554 0.000 2.409 78 V HA 0.570 4.689 4.120 -0.000 0.000 0.291 78 V C 0.151 176.087 176.094 -0.264 0.000 1.020 78 V CA -0.424 61.584 62.300 -0.487 0.000 0.848 78 V CB 1.551 32.871 31.823 -0.838 0.000 0.990 78 V HN 0.757 nan 8.190 nan 0.000 0.430 79 I N 3.317 123.812 120.570 -0.125 0.000 2.863 79 I HA 0.908 5.078 4.170 -0.000 0.000 0.311 79 I C -0.841 175.299 176.117 0.038 0.000 1.026 79 I CA -0.906 60.342 61.300 -0.085 0.000 1.077 79 I CB 2.262 40.187 38.000 -0.125 0.000 1.262 79 I HN 0.686 nan 8.210 nan 0.000 0.461 80 Y N 1.001 121.291 120.300 -0.016 0.000 2.655 80 Y HA 0.984 5.534 4.550 -0.000 0.000 0.336 80 Y C -0.221 175.680 175.900 0.003 0.000 1.154 80 Y CA -0.419 57.672 58.100 -0.014 0.000 1.055 80 Y CB 1.175 39.627 38.460 -0.014 0.000 1.295 80 Y HN 1.119 nan 8.280 nan 0.000 0.465 81 G N 0.294 109.199 108.800 0.175 0.000 2.339 81 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 81 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 81 G C -1.118 173.810 174.900 0.046 0.000 1.323 81 G CA -0.559 44.585 45.100 0.074 0.000 0.927 81 G HN 1.410 nan 8.290 nan 0.000 0.486 82 S N -0.676 115.034 115.700 0.015 0.000 2.576 82 S HA 0.345 4.815 4.470 -0.000 0.000 0.272 82 S C 1.629 176.216 174.600 -0.022 0.000 1.352 82 S CA 0.331 58.531 58.200 -0.002 0.000 1.021 82 S CB 1.441 64.640 63.200 -0.001 0.000 0.887 82 S HN 1.474 nan 8.310 nan 0.000 0.542 83 V N 2.954 122.844 119.914 -0.041 0.000 2.392 83 V HA -0.094 4.026 4.120 -0.000 0.000 0.249 83 V C 2.688 178.756 176.094 -0.043 0.000 1.059 83 V CA 2.371 64.634 62.300 -0.062 0.000 1.051 83 V CB -1.773 30.003 31.823 -0.078 0.000 0.658 83 V HN 1.062 nan 8.190 nan 0.000 0.455 84 G N -0.681 108.102 108.800 -0.029 0.000 2.394 84 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 84 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 84 G C 1.767 176.651 174.900 -0.027 0.000 1.165 84 G CA 0.923 46.008 45.100 -0.024 0.000 0.784 84 G HN 0.595 nan 8.290 nan 0.000 0.535 85 A N 0.216 123.022 122.820 -0.024 0.000 1.873 85 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 85 A C 2.588 180.149 177.584 -0.038 0.000 1.186 85 A CA 1.787 53.807 52.037 -0.028 0.000 0.616 85 A CB -0.685 18.302 19.000 -0.021 0.000 0.823 85 A HN 0.239 nan 8.150 nan 0.000 0.442 86 V N 0.085 119.976 119.914 -0.039 0.000 2.343 86 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 86 V C 2.521 178.586 176.094 -0.049 0.000 1.051 86 V CA 2.310 64.583 62.300 -0.045 0.000 1.036 86 V CB -0.672 31.129 31.823 -0.037 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.064 120.235 120.200 -0.048 0.000 2.072 87 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 87 E C 2.188 178.762 176.600 -0.043 0.000 0.985 87 E CA 1.581 57.951 56.400 -0.050 0.000 0.801 87 E CB 0.031 29.702 29.700 -0.048 0.000 0.750 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.550 120.726 120.200 -0.039 0.000 2.047 88 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 88 E C 1.793 178.368 176.600 -0.042 0.000 0.987 88 E CA 1.480 57.858 56.400 -0.036 0.000 0.799 88 E CB -0.364 29.317 29.700 -0.032 0.000 0.752 88 E HN 0.296 nan 8.360 nan 0.000 0.449 89 A N 0.975 123.767 122.820 -0.047 0.000 1.892 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 89 A C 2.364 179.916 177.584 -0.054 0.000 1.188 89 A CA 1.801 53.804 52.037 -0.056 0.000 0.631 89 A CB -0.986 17.974 19.000 -0.066 0.000 0.822 89 A HN 0.368 nan 8.150 nan 0.000 0.447 90 L N -0.495 120.698 121.223 -0.050 0.000 1.994 90 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 90 L C 3.038 179.884 176.870 -0.040 0.000 1.071 90 L CA 1.767 56.580 54.840 -0.045 0.000 0.745 90 L CB -0.636 41.398 42.059 -0.042 0.000 0.892 90 L HN 0.599 nan 8.230 nan 0.000 0.431 91 S N -0.712 114.965 115.700 -0.038 0.000 2.359 91 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 91 S C 2.048 176.627 174.600 -0.034 0.000 1.039 91 S CA 1.482 59.663 58.200 -0.032 0.000 1.042 91 S CB -0.203 62.979 63.200 -0.030 0.000 0.915 91 S HN 0.378 nan 8.310 nan 0.000 0.439 92 Q N 0.429 120.206 119.800 -0.039 0.000 2.084 92 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 92 Q C 2.489 178.459 176.000 -0.051 0.000 0.978 92 Q CA 2.006 57.784 55.803 -0.042 0.000 0.844 92 Q CB -1.417 27.295 28.738 -0.044 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 0.924 115.443 114.554 -0.057 0.000 2.821 93 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 93 T C 2.117 176.770 174.700 -0.079 0.000 1.046 93 T CA 1.160 63.216 62.100 -0.073 0.000 1.139 93 T CB -0.156 68.667 68.868 -0.074 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.422 122.302 119.914 -0.056 0.000 2.261 94 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 94 V C 2.821 178.890 176.094 -0.042 0.000 1.047 94 V CA 2.071 64.345 62.300 -0.044 0.000 1.015 94 V CB -1.077 30.736 31.823 -0.018 0.000 0.642 94 V HN 0.616 nan 8.190 nan 0.000 0.446 95 S N 1.129 116.808 115.700 -0.034 0.000 2.382 95 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 95 S C 2.125 176.702 174.600 -0.038 0.000 1.027 95 S CA 1.370 59.554 58.200 -0.026 0.000 0.991 95 S CB -1.136 62.051 63.200 -0.022 0.000 0.823 95 S HN 0.573 nan 8.310 nan 0.000 0.469 96 G N 1.957 110.723 108.800 -0.056 0.000 2.422 96 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G C 1.429 176.270 174.900 -0.098 0.000 1.146 96 G CA 0.901 45.959 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.565 121.698 121.223 -0.149 0.000 2.072 97 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 97 L C 3.150 179.951 176.870 -0.116 0.000 1.079 97 L CA 0.952 55.629 54.840 -0.273 0.000 0.752 97 L CB -0.582 41.191 42.059 -0.476 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.553 108.235 108.800 -0.019 0.000 2.422 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 98 G C 1.753 176.677 174.900 0.040 0.000 1.140 98 G CA 0.456 45.592 45.100 0.060 0.000 0.775 98 G HN 0.226 nan 8.290 nan 0.000 0.545 99 R N -0.299 120.204 120.500 0.005 0.000 2.051 99 R HA 0.198 4.537 4.340 -0.000 0.000 0.225 99 R C 2.553 178.857 176.300 0.006 0.000 1.155 99 R CA 0.619 56.721 56.100 0.003 0.000 0.945 99 R CB -0.367 29.926 30.300 -0.011 0.000 0.840 99 R HN 0.323 nan 8.270 nan 0.000 0.432 100 L N 0.416 121.632 121.223 -0.012 0.000 2.083 100 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 100 L C 1.655 178.539 176.870 0.023 0.000 1.083 100 L CA 1.141 55.976 54.840 -0.008 0.000 0.752 100 L CB -0.038 42.000 42.059 -0.035 0.000 0.899 100 L HN 0.282 nan 8.230 nan 0.000 0.433 101 L N -1.713 119.541 121.223 0.052 0.000 2.966 101 L HA 0.201 4.541 4.340 -0.000 0.000 0.262 101 L C 0.311 177.326 176.870 0.240 0.000 1.165 101 L CA -0.187 54.748 54.840 0.159 0.000 0.978 101 L CB 0.229 42.414 42.059 0.211 0.000 1.337 101 L HN 0.170 nan 8.230 nan 0.000 0.563 102 N N 0.417 119.217 118.700 0.167 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 102 N C -0.407 175.216 175.510 0.187 0.000 1.047 102 N CA 0.518 53.650 53.050 0.135 0.000 0.707 102 N CB -1.462 37.069 38.487 0.074 0.000 0.937 102 N HN 0.358 nan 8.380 nan 0.000 0.545 103 Y N -0.101 120.199 120.300 -0.000 0.000 2.357 103 Y HA 0.116 4.666 4.550 -0.000 0.000 0.340 103 Y C 1.549 177.451 175.900 0.003 0.000 1.260 103 Y CA -0.123 57.978 58.100 0.002 0.000 1.425 103 Y CB 0.701 39.162 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.782 119.380 114.554 0.074 0.000 2.834 104 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 104 T C -0.369 174.393 174.700 0.103 0.000 0.966 104 T CA -0.349 61.786 62.100 0.058 0.000 1.141 104 T CB -0.123 68.750 68.868 0.008 0.000 0.905 104 T HN 0.241 nan 8.240 nan 0.000 0.535 105 L N 3.155 124.427 121.223 0.080 0.000 2.347 105 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 105 L C 0.557 177.457 176.870 0.051 0.000 1.019 105 L CA -0.710 54.175 54.840 0.074 0.000 0.806 105 L CB 0.992 43.086 42.059 0.058 0.000 1.339 105 L HN 0.846 nan 8.230 nan 0.000 0.463 106 C N -3.079 116.248 119.300 0.045 0.000 0.000 106 C HA 0.736 5.196 4.460 -0.000 0.000 0.000 106 C C -0.638 174.370 174.990 0.029 0.000 0.000 106 C CA -0.888 58.153 59.018 0.038 0.000 0.000 106 C CB 1.625 29.391 27.740 0.043 0.000 0.000 106 C HN 0.705 nan 8.230 nan 0.000 0.000 107 E N 0.957 121.174 120.200 0.029 0.000 2.313 107 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 107 E C -0.485 176.129 176.600 0.023 0.000 1.038 107 E CA -0.191 56.222 56.400 0.022 0.000 0.863 107 E CB 1.325 31.038 29.700 0.022 0.000 1.060 107 E HN 0.818 nan 8.360 nan 0.000 0.402 108 M N 1.928 121.532 119.600 0.008 0.000 2.233 108 M HA 0.129 4.609 4.480 -0.000 0.000 0.350 108 M C -0.363 175.927 176.300 -0.016 0.000 1.176 108 M CA 0.201 55.498 55.300 -0.006 0.000 1.150 108 M CB 0.507 33.092 32.600 -0.025 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.109 116.638 114.554 -0.042 0.000 2.901 109 T HA 0.774 5.124 4.350 -0.000 0.000 0.293 109 T C -1.362 173.096 174.700 -0.404 0.000 1.084 109 T CA -1.148 60.901 62.100 -0.085 0.000 1.008 109 T CB 1.904 70.856 68.868 0.140 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.313 120.474 120.400 -0.399 0.000 2.527 110 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 110 K C -1.601 174.877 176.600 -0.204 0.000 0.937 110 K CA -0.864 55.157 56.287 -0.444 0.000 0.826 110 K CB 2.160 34.538 32.500 -0.203 0.000 1.359 110 K HN 0.545 nan 8.250 nan 0.000 0.434 111 S N 1.936 117.572 115.700 -0.106 0.000 2.561 111 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 111 S C -0.609 174.024 174.600 0.055 0.000 1.110 111 S CA -0.806 57.442 58.200 0.081 0.000 1.034 111 S CB 0.687 64.028 63.200 0.235 0.000 1.010 111 S HN 0.458 nan 8.310 nan 0.000 0.482 112 L N 2.291 123.559 121.223 0.075 0.000 2.371 112 L HA 0.773 5.113 4.340 -0.000 0.000 0.262 112 L C -0.178 176.774 176.870 0.136 0.000 1.006 112 L CA -0.874 54.039 54.840 0.122 0.000 0.818 112 L CB 1.416 43.531 42.059 0.093 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.321 120.200 0.201 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.439 56.400 0.065 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440