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_D 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 1.239 121.442 120.200 0.005 0.000 2.272 4 E HA 0.360 4.710 4.350 0.000 0.000 0.269 4 E C -1.390 175.214 176.600 0.007 0.000 0.877 4 E CA -0.659 55.745 56.400 0.006 0.000 0.755 4 E CB 2.240 31.944 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.774 123.278 120.500 0.008 0.000 2.295 5 R HA 0.482 4.822 4.340 0.000 0.000 0.324 5 R C -0.424 175.883 176.300 0.011 0.000 0.968 5 R CA -0.686 55.419 56.100 0.010 0.000 0.837 5 R CB 0.981 31.287 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 0.388 4.558 4.170 0.000 0.000 0.293 6 I C 0.361 176.490 176.117 0.020 0.000 1.020 6 I CA -0.990 60.319 61.300 0.015 0.000 1.088 6 I CB 1.872 39.882 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.094 125.675 120.570 0.017 0.000 2.428 7 I HA 0.238 4.408 4.170 0.000 0.000 0.289 7 I C -0.011 176.121 176.117 0.025 0.000 1.019 7 I CA -0.382 60.930 61.300 0.021 0.000 1.351 7 I CB 0.716 38.722 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.152 125.979 119.800 0.045 0.000 2.337 8 Q HA 0.312 4.652 4.340 0.000 0.000 0.264 8 Q C -1.216 174.818 176.000 0.057 0.000 1.007 8 Q CA -0.557 55.281 55.803 0.059 0.000 0.727 8 Q CB 1.981 30.772 28.738 0.089 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.274 123.461 120.200 -0.022 0.000 2.166 9 E HA 0.129 4.479 4.350 0.000 0.000 0.279 9 E C -0.650 175.893 176.600 -0.094 0.000 1.095 9 E CA -0.193 56.119 56.400 -0.146 0.000 0.888 9 E CB 0.238 29.854 29.700 -0.140 0.000 1.041 9 E HN 0.355 nan 8.360 nan 0.000 0.414 10 F N 1.536 121.485 119.950 -0.002 0.000 2.385 10 F HA 0.557 5.084 4.527 0.000 0.000 0.336 10 F C -0.052 175.745 175.800 -0.004 0.000 1.100 10 F CA -1.192 56.806 58.000 -0.002 0.000 1.116 10 F CB 0.579 39.580 39.000 0.000 0.000 1.166 10 F HN 0.071 nan 8.300 nan 0.000 0.511 11 V N -0.174 119.855 119.914 0.191 0.000 3.087 11 V HA 0.694 4.814 4.120 0.000 0.000 0.306 11 V C -2.779 173.375 176.094 0.101 0.000 1.187 11 V CA -2.075 60.294 62.300 0.115 0.000 0.999 11 V CB 1.066 32.903 31.823 0.024 0.000 1.049 11 V HN 0.759 nan 8.190 nan 0.000 0.431 12 P HA 0.523 nan 4.420 nan 0.000 0.271 12 P C 0.344 177.638 177.300 -0.010 0.000 1.216 12 P CA 0.450 63.572 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 1.547 110.329 108.800 -0.030 0.000 2.580 13 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 13 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 13 G C -0.815 173.985 174.900 -0.168 0.000 1.212 13 G CA -0.716 44.335 45.100 -0.081 0.000 0.939 13 G HN 0.412 nan 8.290 nan 0.000 0.513 14 K N 0.633 120.854 120.400 -0.298 0.000 2.389 14 K HA 0.325 4.645 4.320 0.000 0.000 0.261 14 K C -0.636 175.608 176.600 -0.593 0.000 1.014 14 K CA -0.215 55.652 56.287 -0.700 0.000 0.920 14 K CB 1.501 33.400 32.500 -1.001 0.000 1.149 14 K HN 0.600 nan 8.250 nan 0.000 0.444 15 Q N 1.988 121.616 119.800 -0.286 0.000 2.352 15 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 15 Q C -1.639 174.479 176.000 0.197 0.000 1.006 15 Q CA -0.701 55.112 55.803 0.018 0.000 0.880 15 Q CB 2.040 30.772 28.738 -0.011 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.981 124.026 119.914 0.220 0.000 2.334 16 V HA 0.197 4.317 4.120 0.000 0.000 0.267 16 V C 0.658 176.805 176.094 0.088 0.000 1.040 16 V CA -0.001 62.386 62.300 0.145 0.000 0.866 16 V CB 0.825 32.714 31.823 0.110 0.000 1.019 16 V HN 0.995 nan 8.190 nan 0.000 0.468 17 T N 5.381 119.978 114.554 0.072 0.000 2.937 17 T HA 0.202 4.552 4.350 0.000 0.000 0.260 17 T C 0.233 174.962 174.700 0.048 0.000 1.051 17 T CA 0.936 63.067 62.100 0.052 0.000 1.141 17 T CB -0.060 68.835 68.868 0.043 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.882 119.372 121.223 0.052 0.000 2.518 18 L HA 0.918 5.258 4.340 0.000 0.000 0.257 18 L C -1.528 175.379 176.870 0.063 0.000 0.980 18 L CA -1.808 53.067 54.840 0.058 0.000 0.837 18 L CB 1.683 43.773 42.059 0.053 0.000 1.410 18 L HN -0.148 nan 8.230 nan 0.000 0.410 19 A N 0.631 123.496 122.820 0.075 0.000 2.651 19 A HA 0.685 5.005 4.320 0.000 0.000 0.290 19 A C -1.559 176.078 177.584 0.088 0.000 1.185 19 A CA -0.203 51.870 52.037 0.061 0.000 0.746 19 A CB -0.006 19.009 19.000 0.025 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.062 121.129 119.070 -0.005 0.000 2.495 20 H HA 0.641 5.197 4.556 0.000 0.000 0.348 20 H C -0.868 174.454 175.328 -0.010 0.000 1.113 20 H CA -0.617 55.429 56.048 -0.003 0.000 1.195 20 H CB 1.378 31.143 29.762 0.005 0.000 1.521 20 H HN 0.582 nan 8.280 nan 0.000 0.509 21 L N 6.916 127.921 121.223 -0.363 0.000 2.295 21 L HA 0.470 4.810 4.340 0.000 0.000 0.285 21 L C -1.213 175.543 176.870 -0.190 0.000 1.035 21 L CA -0.557 54.159 54.840 -0.206 0.000 0.806 21 L CB 0.628 42.578 42.059 -0.181 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.500 126.053 120.570 -0.029 0.000 2.495 22 I HA 0.308 4.478 4.170 0.000 0.000 0.277 22 I C 0.195 176.279 176.117 -0.055 0.000 1.045 22 I CA -0.438 60.872 61.300 0.017 0.000 1.135 22 I CB 1.674 39.740 38.000 0.109 0.000 1.241 22 I HN 0.724 nan 8.210 nan 0.000 0.469 23 A N 4.061 126.800 122.820 -0.134 0.000 2.363 23 A HA 0.484 4.804 4.320 0.000 0.000 0.270 23 A C 0.114 177.498 177.584 -0.335 0.000 1.121 23 A CA 0.013 51.826 52.037 -0.375 0.000 0.800 23 A CB -0.288 18.390 19.000 -0.537 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.078 119.004 119.070 0.020 0.000 2.794 24 H HA -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.234 173.108 175.328 0.023 0.000 1.154 24 H CA 0.278 56.337 56.048 0.017 0.000 1.129 24 H CB -1.498 28.272 29.762 0.014 0.000 1.600 24 H HN 0.604 nan 8.280 nan 0.000 0.410 25 P HA 0.072 nan 4.420 nan 0.000 0.220 25 P C 1.058 178.394 177.300 0.060 0.000 1.152 25 P CA 1.616 64.754 63.100 0.063 0.000 0.812 25 P CB 0.611 32.336 31.700 0.041 0.000 0.792 26 G N 0.178 109.014 108.800 0.059 0.000 2.692 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 26 G C 0.491 175.407 174.900 0.026 0.000 1.243 26 G CA -0.061 45.065 45.100 0.043 0.000 0.782 26 G HN 0.210 nan 8.290 nan 0.000 0.625 27 E N -0.118 120.092 120.200 0.017 0.000 2.110 27 E HA -0.159 4.191 4.350 0.000 0.000 0.193 27 E C 2.018 178.622 176.600 0.007 0.000 0.988 27 E CA 1.633 58.037 56.400 0.007 0.000 0.804 27 E CB -0.009 29.693 29.700 0.003 0.000 0.745 27 E HN 0.679 nan 8.360 nan 0.000 0.458 28 E N 0.236 120.442 120.200 0.011 0.000 2.017 28 E HA -0.228 4.123 4.350 0.000 0.000 0.193 28 E C 2.253 178.861 176.600 0.014 0.000 0.997 28 E CA 1.198 57.604 56.400 0.010 0.000 0.804 28 E CB -0.198 29.508 29.700 0.010 0.000 0.757 28 E HN 0.264 nan 8.360 nan 0.000 0.448 29 L N 0.956 122.191 121.223 0.020 0.000 2.042 29 L HA -0.120 4.220 4.340 0.000 0.000 0.210 29 L C 2.326 179.213 176.870 0.029 0.000 1.076 29 L CA 2.288 57.144 54.840 0.027 0.000 0.749 29 L CB -0.829 41.250 42.059 0.033 0.000 0.893 29 L HN 0.267 nan 8.230 nan 0.000 0.432 30 A N -0.790 122.042 122.820 0.021 0.000 1.908 30 A HA -0.290 4.031 4.320 0.000 0.000 0.218 30 A C 2.461 180.051 177.584 0.011 0.000 1.181 30 A CA 2.112 54.157 52.037 0.012 0.000 0.627 30 A CB -0.621 18.373 19.000 -0.009 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.536 119.868 120.400 0.006 0.000 2.026 31 K HA -0.167 4.153 4.320 0.000 0.000 0.208 31 K C 2.039 178.645 176.600 0.010 0.000 1.048 31 K CA 1.462 57.750 56.287 0.003 0.000 0.929 31 K CB -0.085 32.414 32.500 -0.000 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.719 121.128 120.400 0.014 0.000 2.032 32 K HA -0.146 4.174 4.320 0.000 0.000 0.209 32 K C 2.078 178.694 176.600 0.027 0.000 1.048 32 K CA 1.420 57.716 56.287 0.015 0.000 0.927 32 K CB -0.362 32.148 32.500 0.017 0.000 0.712 32 K HN 0.299 nan 8.250 nan 0.000 0.441 33 I N -0.104 120.501 120.570 0.058 0.000 2.546 33 I HA -0.115 4.055 4.170 0.000 0.000 0.255 33 I C 0.887 177.096 176.117 0.152 0.000 1.163 33 I CA 0.872 62.247 61.300 0.124 0.000 1.457 33 I CB -0.196 37.894 38.000 0.151 0.000 1.092 33 I HN 0.380 nan 8.210 nan 0.000 0.434 34 G N 1.841 110.692 108.800 0.085 0.000 2.248 34 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 34 G HA3 -0.159 3.801 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 0.158 45.303 45.100 0.076 0.000 0.845 34 G HN 0.356 nan 8.290 nan 0.000 0.494 35 V N -3.737 116.194 119.914 0.028 0.000 3.074 35 V HA 0.972 5.092 4.120 0.000 0.000 0.314 35 V C -2.180 173.803 176.094 -0.186 0.000 1.117 35 V CA -2.821 59.422 62.300 -0.096 0.000 1.014 35 V CB 1.731 33.504 31.823 -0.083 0.000 1.057 35 V HN 0.081 nan 8.190 nan 0.000 0.438 36 P HA 0.278 nan 4.420 nan 0.000 0.269 36 P C -0.891 176.297 177.300 -0.187 0.000 1.215 36 P CA 0.222 63.146 63.100 -0.294 0.000 0.780 36 P CB 0.327 31.756 31.700 -0.451 0.000 0.898 37 D N 1.035 121.370 120.400 -0.107 0.000 2.354 37 D HA 0.422 5.062 4.640 0.000 0.000 0.247 37 D C 0.382 176.655 176.300 -0.044 0.000 1.138 37 D CA 0.600 54.566 54.000 -0.057 0.000 0.958 37 D CB 0.256 41.037 40.800 -0.031 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.270 122.544 122.820 -0.010 0.000 2.945 38 A HA -0.073 4.247 4.320 0.000 0.000 0.251 38 A C 0.201 177.791 177.584 0.010 0.000 1.355 38 A CA 1.077 53.121 52.037 0.012 0.000 0.905 38 A CB -2.461 16.543 19.000 0.007 0.000 1.104 38 A HN 1.103 nan 8.150 nan 0.000 0.733 39 V N -4.367 115.546 119.914 -0.003 0.000 2.962 39 V HA 0.992 5.112 4.120 0.000 0.000 0.313 39 V C 0.482 176.577 176.094 0.001 0.000 1.099 39 V CA -0.612 61.700 62.300 0.019 0.000 0.971 39 V CB 1.435 33.298 31.823 0.068 0.000 1.028 39 V HN 1.959 nan 8.190 nan 0.000 0.430 40 A N 3.558 126.371 122.820 -0.012 0.000 2.327 40 A HA 0.804 5.124 4.320 0.000 0.000 0.255 40 A C -0.208 177.392 177.584 0.026 0.000 1.099 40 A CA -0.361 51.648 52.037 -0.046 0.000 0.801 40 A CB 0.191 19.142 19.000 -0.082 0.000 1.062 40 A HN 0.983 nan 8.150 nan 0.000 0.496 41 I N -0.282 120.294 120.570 0.011 0.000 2.619 41 I HA 0.491 4.661 4.170 0.000 0.000 0.292 41 I C 0.308 176.438 176.117 0.021 0.000 1.100 41 I CA -0.437 60.889 61.300 0.042 0.000 1.043 41 I CB 2.441 40.471 38.000 0.050 0.000 1.239 41 I HN 0.756 nan 8.210 nan 0.000 0.420 42 G N 6.829 115.635 108.800 0.009 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 -1.050 173.843 174.900 -0.011 0.000 1.194 42 G CA -0.354 44.742 45.100 -0.006 0.000 0.922 42 G HN 0.438 nan 8.290 nan 0.000 0.467 43 I N 2.085 122.672 120.570 0.028 0.000 2.466 43 I HA 0.423 4.593 4.170 0.000 0.000 0.289 43 I C -0.248 175.889 176.117 0.034 0.000 1.026 43 I CA -0.467 60.848 61.300 0.025 0.000 1.078 43 I CB 2.137 40.176 38.000 0.066 0.000 1.249 43 I HN 0.187 nan 8.210 nan 0.000 0.429 44 M N 5.028 124.634 119.600 0.009 0.000 2.393 44 M HA 0.409 4.889 4.480 0.000 0.000 0.299 44 M C -0.406 175.916 176.300 0.036 0.000 1.103 44 M CA -0.675 54.638 55.300 0.022 0.000 0.910 44 M CB 2.582 35.182 32.600 0.001 0.000 1.659 44 M HN 0.558 nan 8.290 nan 0.000 0.445 45 T N 2.165 116.748 114.554 0.049 0.000 2.794 45 T HA 0.840 5.190 4.350 0.000 0.000 0.280 45 T C -0.878 173.864 174.700 0.069 0.000 0.987 45 T CA -0.635 61.501 62.100 0.060 0.000 0.993 45 T CB 0.787 69.689 68.868 0.056 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.578 123.848 121.223 0.080 0.000 2.388 46 L HA 0.706 5.046 4.340 0.000 0.000 0.264 46 L C -0.269 176.668 176.870 0.112 0.000 0.998 46 L CA -0.929 53.978 54.840 0.113 0.000 0.817 46 L CB 2.872 44.992 42.059 0.102 0.000 1.338 46 L HN 0.729 nan 8.230 nan 0.000 0.414 47 T N 1.864 116.498 114.554 0.134 0.000 2.879 47 T HA 0.470 4.821 4.350 0.000 0.000 0.290 47 T C -2.725 172.014 174.700 0.065 0.000 0.993 47 T CA -1.158 60.988 62.100 0.077 0.000 0.975 47 T CB 2.311 71.197 68.868 0.029 0.000 0.981 47 T HN 0.283 nan 8.240 nan 0.000 0.439 48 P HA 0.221 nan 4.420 nan 0.000 0.277 48 P C 1.180 178.522 177.300 0.070 0.000 1.271 48 P CA -0.296 62.838 63.100 0.057 0.000 0.795 48 P CB 0.488 32.214 31.700 0.044 0.000 1.101 49 G N 0.400 109.229 108.800 0.049 0.000 2.450 49 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 49 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 49 G C 1.130 176.028 174.900 -0.004 0.000 1.130 49 G CA 0.698 45.818 45.100 0.033 0.000 0.760 49 G HN 0.462 nan 8.290 nan 0.000 0.557 50 E N 0.258 120.451 120.200 -0.011 0.000 2.409 50 E HA 0.004 4.354 4.350 0.000 0.000 0.198 50 E C 2.586 179.185 176.600 -0.001 0.000 1.024 50 E CA 0.891 57.271 56.400 -0.032 0.000 0.861 50 E CB -0.324 29.361 29.700 -0.026 0.000 0.788 50 E HN 0.338 nan 8.360 nan 0.000 0.521 51 T N 0.124 114.705 114.554 0.044 0.000 2.929 51 T HA -0.149 4.202 4.350 0.000 0.000 0.271 51 T C 1.912 176.606 174.700 -0.010 0.000 1.085 51 T CA 0.974 63.101 62.100 0.045 0.000 1.125 51 T CB -0.208 68.744 68.868 0.139 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.638 124.456 122.820 -0.003 0.000 1.978 52 A HA -0.090 4.230 4.320 0.000 0.000 0.220 52 A C 2.262 179.827 177.584 -0.032 0.000 1.170 52 A CA 1.469 53.498 52.037 -0.013 0.000 0.636 52 A CB -0.664 18.341 19.000 0.009 0.000 0.810 52 A HN 0.524 nan 8.150 nan 0.000 0.448 53 M N -0.774 118.804 119.600 -0.038 0.000 2.200 53 M HA 0.003 4.483 4.480 0.000 0.000 0.265 53 M C 1.978 178.248 176.300 -0.050 0.000 1.066 53 M CA 1.302 56.577 55.300 -0.042 0.000 1.127 53 M CB -0.485 32.088 32.600 -0.044 0.000 1.379 53 M HN 0.349 nan 8.290 nan 0.000 0.420 54 I N 0.457 120.994 120.570 -0.054 0.000 2.202 54 I HA -0.208 3.963 4.170 0.000 0.000 0.242 54 I C 2.816 178.880 176.117 -0.089 0.000 1.091 54 I CA 1.198 62.456 61.300 -0.071 0.000 1.368 54 I CB -0.703 37.246 38.000 -0.084 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.205 123.967 122.820 -0.096 0.000 1.902 55 A HA -0.120 4.200 4.320 0.000 0.000 0.217 55 A C 2.453 179.987 177.584 -0.083 0.000 1.181 55 A CA 1.874 53.852 52.037 -0.099 0.000 0.623 55 A CB -1.475 17.471 19.000 -0.090 0.000 0.818 55 A HN 0.466 nan 8.150 nan 0.000 0.443 56 G N 0.004 108.761 108.800 -0.072 0.000 2.476 56 G HA2 -0.371 3.590 3.960 0.000 0.000 0.218 56 G HA3 -0.371 3.590 3.960 0.000 0.000 0.218 56 G C 1.317 176.170 174.900 -0.079 0.000 1.164 56 G CA 1.594 46.651 45.100 -0.073 0.000 0.768 56 G HN 0.575 nan 8.290 nan 0.000 0.560 57 D N 0.337 120.694 120.400 -0.072 0.000 2.092 57 D HA -0.107 4.533 4.640 0.000 0.000 0.193 57 D C 2.633 178.889 176.300 -0.075 0.000 0.994 57 D CA 0.924 54.882 54.000 -0.070 0.000 0.828 57 D CB -0.372 40.392 40.800 -0.061 0.000 0.963 57 D HN 0.307 nan 8.370 nan 0.000 0.450 58 L N 0.123 121.300 121.223 -0.077 0.000 1.990 58 L HA -0.203 4.137 4.340 0.000 0.000 0.213 58 L C 2.712 179.536 176.870 -0.076 0.000 1.072 58 L CA 1.469 56.263 54.840 -0.076 0.000 0.755 58 L CB -0.850 41.158 42.059 -0.086 0.000 0.889 58 L HN 0.108 nan 8.230 nan 0.000 0.432 59 A N 0.122 122.892 122.820 -0.083 0.000 1.883 59 A HA -0.186 4.134 4.320 0.000 0.000 0.217 59 A C 2.267 179.794 177.584 -0.094 0.000 1.186 59 A CA 1.520 53.506 52.037 -0.085 0.000 0.624 59 A CB -0.791 18.155 19.000 -0.091 0.000 0.822 59 A HN 0.375 nan 8.150 nan 0.000 0.444 60 L N -0.980 120.179 121.223 -0.107 0.000 2.079 60 L HA -0.212 4.128 4.340 0.000 0.000 0.210 60 L C 2.445 179.255 176.870 -0.100 0.000 1.081 60 L CA 1.769 56.534 54.840 -0.126 0.000 0.752 60 L CB -0.371 41.607 42.059 -0.136 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.607 119.744 120.400 -0.081 0.000 2.365 61 K HA 0.043 4.363 4.320 0.000 0.000 0.197 61 K C 2.019 178.586 176.600 -0.056 0.000 1.042 61 K CA 0.728 56.976 56.287 -0.065 0.000 0.987 61 K CB 0.109 32.575 32.500 -0.057 0.000 0.779 61 K HN 0.244 nan 8.250 nan 0.000 0.484 62 A N 1.099 123.883 122.820 -0.060 0.000 1.984 62 A HA 0.314 4.634 4.320 0.000 0.000 0.214 62 A C 0.911 178.467 177.584 -0.046 0.000 1.173 62 A CA 0.970 52.977 52.037 -0.051 0.000 0.673 62 A CB 0.180 19.148 19.000 -0.053 0.000 0.830 62 A HN 0.246 nan 8.150 nan 0.000 0.453 63 A N -1.157 121.632 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.845 4.320 0.000 0.000 0.292 63 A C -1.705 175.852 177.584 -0.045 0.000 1.139 63 A CA -0.227 51.785 52.037 -0.043 0.000 0.665 63 A CB 0.152 19.128 19.000 -0.041 0.000 1.285 63 A HN -0.051 nan 8.150 nan 0.000 0.433 64 D N 1.095 121.479 120.400 -0.026 0.000 2.558 64 D HA 0.413 5.053 4.640 0.000 0.000 0.221 64 D C 0.006 176.311 176.300 0.008 0.000 1.143 64 D CA 0.415 54.412 54.000 -0.004 0.000 1.010 64 D CB -0.420 40.389 40.800 0.016 0.000 1.068 64 D HN 0.745 nan 8.370 nan 0.000 0.511 65 V N -0.272 119.621 119.914 -0.036 0.000 3.158 65 V HA 0.665 4.785 4.120 0.000 0.000 0.315 65 V C -0.264 175.750 176.094 -0.134 0.000 1.148 65 V CA -0.810 61.444 62.300 -0.077 0.000 1.042 65 V CB 2.248 33.998 31.823 -0.122 0.000 1.101 65 V HN 0.321 nan 8.190 nan 0.000 0.448 66 H N 0.088 118.829 119.070 -0.548 0.000 2.895 66 H HA 0.555 5.111 4.556 0.000 0.000 0.373 66 H C -1.137 173.854 175.328 -0.562 0.000 1.174 66 H CA -0.714 54.967 56.048 -0.611 0.000 1.144 66 H CB 2.577 31.834 29.762 -0.842 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.258 122.724 120.570 -0.174 0.000 2.363 67 I HA 0.008 4.178 4.170 0.000 0.000 0.292 67 I C 1.520 177.727 176.117 0.149 0.000 1.075 67 I CA 0.158 61.428 61.300 -0.051 0.000 1.333 67 I CB 1.003 38.984 38.000 -0.031 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.494 116.416 108.800 0.203 0.000 2.433 68 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 68 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 68 G C 0.299 175.364 174.900 0.274 0.000 1.186 68 G CA 0.732 46.016 45.100 0.307 0.000 0.779 68 G HN 0.656 nan 8.290 nan 0.000 0.543 69 F N -3.002 117.022 119.950 0.123 0.000 2.719 69 F HA 0.709 5.235 4.527 -0.000 0.000 0.309 69 F C -1.584 174.256 175.800 0.067 0.000 1.138 69 F CA -1.591 56.461 58.000 0.087 0.000 0.943 69 F CB 1.483 40.530 39.000 0.078 0.000 1.304 69 F HN 0.039 nan 8.300 nan 0.000 0.445 70 L N 2.259 123.674 121.223 0.320 0.000 2.406 70 L HA 0.499 4.839 4.340 0.000 0.000 0.272 70 L C -1.735 175.286 176.870 0.252 0.000 0.980 70 L CA -0.388 54.564 54.840 0.186 0.000 0.831 70 L CB 1.520 43.628 42.059 0.080 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.409 124.961 120.400 0.252 0.000 2.464 71 D HA 0.192 4.832 4.640 0.000 0.000 0.243 71 D C 0.874 177.241 176.300 0.111 0.000 1.104 71 D CA -0.478 53.671 54.000 0.248 0.000 0.883 71 D CB 1.127 42.114 40.800 0.312 0.000 1.050 71 D HN 0.647 nan 8.370 nan 0.000 0.524 72 R N 2.247 122.698 120.500 -0.081 0.000 2.323 72 R HA 0.049 4.389 4.340 0.000 0.000 0.198 72 R C 0.326 176.399 176.300 -0.379 0.000 0.988 72 R CA 0.612 56.549 56.100 -0.272 0.000 1.041 72 R CB -0.218 29.840 30.300 -0.404 0.000 0.926 72 R HN 0.219 nan 8.270 nan 0.000 0.476 73 F N 0.825 120.803 119.950 0.048 0.000 2.298 73 F HA 0.091 4.617 4.527 -0.000 0.000 0.282 73 F C 2.702 178.525 175.800 0.038 0.000 1.045 73 F CA 0.806 58.828 58.000 0.037 0.000 1.280 73 F CB -0.371 38.645 39.000 0.026 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.386 115.468 115.700 0.256 0.000 2.461 74 S HA 0.268 4.738 4.470 0.000 0.000 0.228 74 S C 1.797 176.469 174.600 0.119 0.000 1.005 74 S CA 0.625 58.919 58.200 0.157 0.000 0.942 74 S CB -0.247 63.039 63.200 0.143 0.000 0.776 74 S HN 0.699 nan 8.310 nan 0.000 0.514 75 G N 0.829 109.697 108.800 0.114 0.000 2.132 75 G HA2 -0.009 3.951 3.960 0.000 0.000 0.234 75 G HA3 -0.009 3.951 3.960 0.000 0.000 0.234 75 G C 0.141 175.097 174.900 0.094 0.000 0.989 75 G CA -0.078 45.074 45.100 0.086 0.000 0.676 75 G HN 1.216 nan 8.290 nan 0.000 0.522 76 A N -0.513 122.389 122.820 0.136 0.000 2.340 76 A HA 0.858 5.178 4.320 0.000 0.000 0.268 76 A C -0.178 177.468 177.584 0.105 0.000 1.100 76 A CA 0.258 52.386 52.037 0.152 0.000 0.803 76 A CB 1.273 20.436 19.000 0.272 0.000 1.043 76 A HN 1.673 nan 8.150 nan 0.000 0.488 77 L N 2.640 123.859 121.223 -0.006 0.000 2.516 77 L HA 0.618 4.958 4.340 0.000 0.000 0.267 77 L C -1.428 175.286 176.870 -0.261 0.000 0.957 77 L CA -0.172 54.595 54.840 -0.122 0.000 0.860 77 L CB 2.096 44.113 42.059 -0.070 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.270 125.864 119.914 -0.533 0.000 2.409 78 V HA 0.573 4.693 4.120 0.000 0.000 0.291 78 V C 0.131 176.070 176.094 -0.258 0.000 1.020 78 V CA -0.420 61.596 62.300 -0.473 0.000 0.848 78 V CB 1.557 32.886 31.823 -0.824 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.263 123.761 120.570 -0.120 0.000 3.023 79 I HA 0.911 5.081 4.170 0.000 0.000 0.312 79 I C -0.865 175.279 176.117 0.044 0.000 1.056 79 I CA -0.933 60.318 61.300 -0.081 0.000 1.033 79 I CB 2.295 40.222 38.000 -0.121 0.000 1.233 79 I HN 0.685 nan 8.210 nan 0.000 0.462 80 Y N 0.912 121.202 120.300 -0.015 0.000 2.655 80 Y HA 0.983 5.533 4.550 -0.000 0.000 0.336 80 Y C -0.218 175.684 175.900 0.004 0.000 1.154 80 Y CA -0.410 57.682 58.100 -0.014 0.000 1.055 80 Y CB 1.184 39.636 38.460 -0.013 0.000 1.295 80 Y HN 1.114 nan 8.280 nan 0.000 0.465 81 G N 0.298 109.205 108.800 0.179 0.000 2.350 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 81 G C -1.137 173.792 174.900 0.047 0.000 1.313 81 G CA -0.550 44.597 45.100 0.079 0.000 0.903 81 G HN 1.394 nan 8.290 nan 0.000 0.490 82 S N -0.613 115.096 115.700 0.016 0.000 2.576 82 S HA 0.346 4.816 4.470 0.000 0.000 0.272 82 S C 1.632 176.218 174.600 -0.022 0.000 1.352 82 S CA 0.320 58.519 58.200 -0.002 0.000 1.021 82 S CB 1.446 64.645 63.200 -0.001 0.000 0.887 82 S HN 1.456 nan 8.310 nan 0.000 0.542 83 V N 2.977 122.865 119.914 -0.043 0.000 2.392 83 V HA -0.109 4.011 4.120 0.000 0.000 0.249 83 V C 2.700 178.768 176.094 -0.044 0.000 1.059 83 V CA 2.395 64.657 62.300 -0.063 0.000 1.051 83 V CB -1.795 29.980 31.823 -0.081 0.000 0.658 83 V HN 1.065 nan 8.190 nan 0.000 0.455 84 G N -0.677 108.105 108.800 -0.029 0.000 2.402 84 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 84 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 84 G C 1.771 176.655 174.900 -0.027 0.000 1.162 84 G CA 0.952 46.038 45.100 -0.024 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.202 123.008 122.820 -0.024 0.000 1.877 85 A HA 0.080 4.400 4.320 0.000 0.000 0.216 85 A C 2.593 180.155 177.584 -0.037 0.000 1.186 85 A CA 1.813 53.834 52.037 -0.027 0.000 0.620 85 A CB -0.713 18.275 19.000 -0.020 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.102 119.994 119.914 -0.037 0.000 2.407 86 V HA -0.269 3.851 4.120 0.000 0.000 0.248 86 V C 2.521 178.587 176.094 -0.047 0.000 1.055 86 V CA 2.332 64.606 62.300 -0.043 0.000 1.049 86 V CB -0.680 31.121 31.823 -0.036 0.000 0.662 86 V HN 0.770 nan 8.190 nan 0.000 0.455 87 E N 0.032 120.204 120.200 -0.047 0.000 2.072 87 E HA -0.287 4.063 4.350 0.000 0.000 0.191 87 E C 2.186 178.760 176.600 -0.043 0.000 0.985 87 E CA 1.536 57.906 56.400 -0.049 0.000 0.801 87 E CB 0.041 29.713 29.700 -0.047 0.000 0.750 87 E HN 0.680 nan 8.360 nan 0.000 0.452 88 E N 0.566 120.743 120.200 -0.038 0.000 2.046 88 E HA -0.114 4.236 4.350 0.000 0.000 0.190 88 E C 1.802 178.378 176.600 -0.041 0.000 0.982 88 E CA 1.478 57.856 56.400 -0.036 0.000 0.800 88 E CB -0.374 29.307 29.700 -0.032 0.000 0.756 88 E HN 0.289 nan 8.360 nan 0.000 0.449 89 A N 1.027 123.819 122.820 -0.046 0.000 1.892 89 A HA -0.206 4.114 4.320 0.000 0.000 0.218 89 A C 2.366 179.918 177.584 -0.053 0.000 1.188 89 A CA 1.825 53.829 52.037 -0.055 0.000 0.631 89 A CB -0.999 17.962 19.000 -0.064 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.536 120.658 121.223 -0.049 0.000 1.970 90 L HA -0.209 4.131 4.340 0.000 0.000 0.212 90 L C 3.034 179.880 176.870 -0.039 0.000 1.071 90 L CA 1.775 56.589 54.840 -0.044 0.000 0.751 90 L CB -0.656 41.378 42.059 -0.041 0.000 0.889 90 L HN 0.599 nan 8.230 nan 0.000 0.432 91 S N -0.695 114.983 115.700 -0.037 0.000 2.359 91 S HA -0.273 4.197 4.470 0.000 0.000 0.223 91 S C 2.045 176.625 174.600 -0.033 0.000 1.039 91 S CA 1.539 59.720 58.200 -0.031 0.000 1.042 91 S CB -0.210 62.972 63.200 -0.029 0.000 0.915 91 S HN 0.381 nan 8.310 nan 0.000 0.439 92 Q N 0.411 120.188 119.800 -0.038 0.000 2.084 92 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 92 Q C 2.502 178.471 176.000 -0.051 0.000 0.978 92 Q CA 2.021 57.799 55.803 -0.041 0.000 0.844 92 Q CB -1.440 27.272 28.738 -0.043 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 0.989 115.508 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.283 4.350 0.000 0.000 0.267 93 T C 2.126 176.779 174.700 -0.079 0.000 1.046 93 T CA 1.178 63.234 62.100 -0.073 0.000 1.139 93 T CB -0.179 68.644 68.868 -0.074 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.429 122.309 119.914 -0.056 0.000 2.261 94 V HA -0.193 3.927 4.120 0.000 0.000 0.246 94 V C 2.830 178.899 176.094 -0.041 0.000 1.047 94 V CA 2.105 64.379 62.300 -0.043 0.000 1.015 94 V CB -1.081 30.731 31.823 -0.018 0.000 0.642 94 V HN 0.628 nan 8.190 nan 0.000 0.446 95 S N 1.088 116.768 115.700 -0.033 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 1.383 59.567 58.200 -0.026 0.000 0.991 95 S CB -1.144 62.043 63.200 -0.021 0.000 0.823 95 S HN 0.573 nan 8.310 nan 0.000 0.469 96 G N 1.881 110.648 108.800 -0.056 0.000 2.422 96 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 96 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 96 G C 1.429 176.271 174.900 -0.097 0.000 1.146 96 G CA 0.895 45.954 45.100 -0.068 0.000 0.769 96 G HN 0.506 nan 8.290 nan 0.000 0.547 97 L N 0.519 121.654 121.223 -0.146 0.000 2.072 97 L HA 0.087 4.427 4.340 0.000 0.000 0.205 97 L C 3.134 179.938 176.870 -0.109 0.000 1.079 97 L CA 0.921 55.600 54.840 -0.268 0.000 0.752 97 L CB -0.530 41.244 42.059 -0.476 0.000 0.906 97 L HN 0.308 nan 8.230 nan 0.000 0.436 98 G N -0.564 108.227 108.800 -0.016 0.000 2.422 98 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 98 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 98 G C 1.750 176.674 174.900 0.041 0.000 1.140 98 G CA 0.396 45.532 45.100 0.060 0.000 0.775 98 G HN 0.217 nan 8.290 nan 0.000 0.545 99 R N -0.314 120.190 120.500 0.006 0.000 2.051 99 R HA 0.205 4.545 4.340 0.000 0.000 0.225 99 R C 2.527 178.831 176.300 0.007 0.000 1.155 99 R CA 0.612 56.714 56.100 0.004 0.000 0.945 99 R CB -0.357 29.936 30.300 -0.010 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.388 121.604 121.223 -0.011 0.000 2.141 100 L HA -0.105 4.236 4.340 0.000 0.000 0.209 100 L C 1.600 178.485 176.870 0.024 0.000 1.094 100 L CA 1.072 55.908 54.840 -0.007 0.000 0.763 100 L CB 0.012 42.051 42.059 -0.034 0.000 0.908 100 L HN 0.279 nan 8.230 nan 0.000 0.437 101 L N -1.757 119.498 121.223 0.055 0.000 3.086 101 L HA 0.203 4.543 4.340 0.000 0.000 0.274 101 L C 0.312 177.327 176.870 0.241 0.000 1.184 101 L CA -0.179 54.758 54.840 0.162 0.000 1.002 101 L CB 0.247 42.439 42.059 0.222 0.000 1.383 101 L HN 0.159 nan 8.230 nan 0.000 0.582 102 N N 0.410 119.212 118.700 0.168 0.000 2.738 102 N HA -0.279 4.461 4.740 0.000 0.000 0.249 102 N C -0.396 175.226 175.510 0.186 0.000 1.047 102 N CA 0.515 53.646 53.050 0.135 0.000 0.707 102 N CB -1.472 37.060 38.487 0.074 0.000 0.937 102 N HN 0.360 nan 8.380 nan 0.000 0.545 103 Y N -0.102 120.198 120.300 -0.000 0.000 2.357 103 Y HA 0.115 4.665 4.550 0.000 0.000 0.340 103 Y C 1.565 177.467 175.900 0.003 0.000 1.260 103 Y CA -0.077 58.024 58.100 0.002 0.000 1.425 103 Y CB 0.690 39.150 38.460 0.001 0.000 1.326 103 Y HN 0.031 nan 8.280 nan 0.000 0.580 104 T N 4.643 119.243 114.554 0.077 0.000 2.814 104 T HA 0.305 4.655 4.350 0.000 0.000 0.297 104 T C -0.404 174.358 174.700 0.104 0.000 0.956 104 T CA -0.387 61.748 62.100 0.058 0.000 1.123 104 T CB -0.052 68.821 68.868 0.008 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.068 124.339 121.223 0.080 0.000 2.347 105 L HA 0.783 5.123 4.340 0.000 0.000 0.268 105 L C 0.528 177.429 176.870 0.052 0.000 1.019 105 L CA -0.708 54.177 54.840 0.074 0.000 0.806 105 L CB 1.052 43.146 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.068 116.259 119.300 0.045 0.000 3.235 106 C HA 0.739 5.199 4.460 0.000 0.000 0.351 106 C C -0.617 174.391 174.990 0.030 0.000 1.520 106 C CA -0.899 58.141 59.018 0.038 0.000 1.474 106 C CB 1.589 29.355 27.740 0.044 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.937 121.155 120.200 0.030 0.000 2.313 107 E HA 0.280 4.630 4.350 0.000 0.000 0.272 107 E C -0.492 176.122 176.600 0.024 0.000 1.038 107 E CA -0.186 56.228 56.400 0.023 0.000 0.863 107 E CB 1.339 31.053 29.700 0.023 0.000 1.060 107 E HN 0.810 nan 8.360 nan 0.000 0.402 108 M N 1.998 121.603 119.600 0.009 0.000 2.233 108 M HA 0.121 4.601 4.480 0.000 0.000 0.350 108 M C -0.347 175.944 176.300 -0.014 0.000 1.176 108 M CA 0.221 55.519 55.300 -0.004 0.000 1.150 108 M CB 0.482 33.069 32.600 -0.023 0.000 1.530 108 M HN 0.542 nan 8.290 nan 0.000 0.459 109 T N 2.168 116.699 114.554 -0.038 0.000 2.901 109 T HA 0.777 5.127 4.350 0.000 0.000 0.293 109 T C -1.350 173.105 174.700 -0.408 0.000 1.084 109 T CA -1.149 60.902 62.100 -0.081 0.000 1.008 109 T CB 1.900 70.862 68.868 0.157 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.299 120.453 120.400 -0.409 0.000 2.527 110 K HA 0.663 4.983 4.320 0.000 0.000 0.260 110 K C -1.604 174.867 176.600 -0.215 0.000 0.937 110 K CA -0.864 55.149 56.287 -0.457 0.000 0.826 110 K CB 2.154 34.529 32.500 -0.208 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.915 117.547 115.700 -0.114 0.000 2.561 111 S HA 0.633 5.103 4.470 0.000 0.000 0.303 111 S C -0.611 174.021 174.600 0.053 0.000 1.110 111 S CA -0.811 57.436 58.200 0.077 0.000 1.034 111 S CB 0.689 64.028 63.200 0.232 0.000 1.010 111 S HN 0.458 nan 8.310 nan 0.000 0.482 112 L N 2.292 123.560 121.223 0.075 0.000 2.371 112 L HA 0.773 5.113 4.340 0.000 0.000 0.262 112 L C -0.182 176.769 176.870 0.134 0.000 1.006 112 L CA -0.871 54.042 54.840 0.122 0.000 0.818 112 L CB 1.420 43.535 42.059 0.093 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.437 56.400 0.062 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440