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_L 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 1.241 121.444 120.200 0.005 0.000 2.272 4 E HA 0.364 4.714 4.350 0.000 0.000 0.269 4 E C -1.378 175.226 176.600 0.007 0.000 0.877 4 E CA -0.669 55.735 56.400 0.006 0.000 0.755 4 E CB 2.230 31.934 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.762 123.267 120.500 0.008 0.000 2.295 5 R HA 0.479 4.820 4.340 0.000 0.000 0.324 5 R C -0.441 175.865 176.300 0.011 0.000 0.968 5 R CA -0.689 55.416 56.100 0.010 0.000 0.837 5 R CB 0.979 31.284 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.703 125.281 120.570 0.014 0.000 2.509 6 I HA 0.390 4.560 4.170 0.000 0.000 0.293 6 I C 0.361 176.490 176.117 0.021 0.000 1.020 6 I CA -0.992 60.317 61.300 0.015 0.000 1.088 6 I CB 1.863 39.873 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.104 125.685 120.570 0.018 0.000 2.428 7 I HA 0.243 4.413 4.170 0.000 0.000 0.289 7 I C -0.010 176.122 176.117 0.026 0.000 1.019 7 I CA -0.385 60.928 61.300 0.022 0.000 1.351 7 I CB 0.724 38.730 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.116 125.943 119.800 0.046 0.000 2.337 8 Q HA 0.307 4.647 4.340 0.000 0.000 0.264 8 Q C -1.218 174.820 176.000 0.062 0.000 1.007 8 Q CA -0.544 55.295 55.803 0.061 0.000 0.727 8 Q CB 1.957 30.750 28.738 0.092 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.278 123.468 120.200 -0.018 0.000 2.166 9 E HA 0.122 4.472 4.350 0.000 0.000 0.279 9 E C -0.641 175.906 176.600 -0.088 0.000 1.095 9 E CA -0.194 56.120 56.400 -0.143 0.000 0.888 9 E CB 0.220 29.836 29.700 -0.139 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.568 121.518 119.950 -0.002 0.000 2.384 10 F HA 0.545 5.072 4.527 0.000 0.000 0.338 10 F C -0.041 175.757 175.800 -0.004 0.000 1.103 10 F CA -1.176 56.822 58.000 -0.002 0.000 1.157 10 F CB 0.561 39.562 39.000 0.000 0.000 1.167 10 F HN 0.064 nan 8.300 nan 0.000 0.529 11 V N -0.168 119.862 119.914 0.194 0.000 3.087 11 V HA 0.689 4.809 4.120 0.000 0.000 0.306 11 V C -2.765 173.392 176.094 0.105 0.000 1.187 11 V CA -2.105 60.264 62.300 0.116 0.000 0.999 11 V CB 1.062 32.900 31.823 0.025 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.510 nan 4.420 nan 0.000 0.271 12 P C 0.348 177.643 177.300 -0.009 0.000 1.216 12 P CA 0.472 63.594 63.100 0.037 0.000 0.776 12 P CB 0.708 32.428 31.700 0.032 0.000 0.881 13 G N 1.642 110.424 108.800 -0.030 0.000 2.580 13 G HA2 0.368 4.328 3.960 0.000 0.000 0.278 13 G HA3 0.368 4.328 3.960 0.000 0.000 0.278 13 G C -0.800 173.999 174.900 -0.167 0.000 1.212 13 G CA -0.709 44.342 45.100 -0.080 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.641 120.863 120.400 -0.297 0.000 2.449 14 K HA 0.324 4.644 4.320 0.000 0.000 0.257 14 K C -0.648 175.594 176.600 -0.597 0.000 0.989 14 K CA -0.220 55.649 56.287 -0.697 0.000 0.916 14 K CB 1.513 33.422 32.500 -0.984 0.000 1.136 14 K HN 0.605 nan 8.250 nan 0.000 0.439 15 Q N 1.972 121.596 119.800 -0.293 0.000 2.352 15 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 15 Q C -1.647 174.470 176.000 0.195 0.000 1.006 15 Q CA -0.701 55.110 55.803 0.014 0.000 0.880 15 Q CB 2.044 30.774 28.738 -0.014 0.000 1.392 15 Q HN 0.299 nan 8.270 nan 0.000 0.401 16 V N 3.927 123.973 119.914 0.219 0.000 2.334 16 V HA 0.204 4.324 4.120 0.000 0.000 0.267 16 V C 0.649 176.796 176.094 0.088 0.000 1.040 16 V CA -0.016 62.372 62.300 0.146 0.000 0.866 16 V CB 0.848 32.739 31.823 0.112 0.000 1.019 16 V HN 0.996 nan 8.190 nan 0.000 0.468 17 T N 5.358 119.955 114.554 0.072 0.000 2.937 17 T HA 0.209 4.559 4.350 0.000 0.000 0.260 17 T C 0.219 174.948 174.700 0.048 0.000 1.051 17 T CA 0.909 63.040 62.100 0.052 0.000 1.141 17 T CB -0.057 68.837 68.868 0.043 0.000 0.879 17 T HN 0.554 nan 8.240 nan 0.000 0.459 18 L N -1.845 119.410 121.223 0.052 0.000 2.506 18 L HA 0.914 5.254 4.340 0.000 0.000 0.257 18 L C -1.544 175.364 176.870 0.063 0.000 0.964 18 L CA -1.810 53.065 54.840 0.058 0.000 0.836 18 L CB 1.655 43.745 42.059 0.052 0.000 1.384 18 L HN -0.147 nan 8.230 nan 0.000 0.410 19 A N 0.730 123.595 122.820 0.076 0.000 2.651 19 A HA 0.693 5.013 4.320 0.000 0.000 0.290 19 A C -1.547 176.090 177.584 0.089 0.000 1.185 19 A CA -0.206 51.868 52.037 0.062 0.000 0.746 19 A CB 0.010 19.026 19.000 0.026 0.000 1.213 19 A HN 0.967 nan 8.150 nan 0.000 0.429 20 H N 2.056 121.123 119.070 -0.005 0.000 2.538 20 H HA 0.646 5.202 4.556 0.000 0.000 0.353 20 H C -0.913 174.409 175.328 -0.010 0.000 1.109 20 H CA -0.629 55.417 56.048 -0.003 0.000 1.192 20 H CB 1.396 31.160 29.762 0.004 0.000 1.555 20 H HN 0.583 nan 8.280 nan 0.000 0.518 21 L N 6.889 127.887 121.223 -0.375 0.000 2.295 21 L HA 0.477 4.817 4.340 0.000 0.000 0.285 21 L C -1.229 175.522 176.870 -0.199 0.000 1.035 21 L CA -0.575 54.138 54.840 -0.212 0.000 0.806 21 L CB 0.661 42.609 42.059 -0.184 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.487 126.036 120.570 -0.035 0.000 2.495 22 I HA 0.310 4.481 4.170 0.000 0.000 0.277 22 I C 0.210 176.291 176.117 -0.061 0.000 1.045 22 I CA -0.434 60.873 61.300 0.011 0.000 1.135 22 I CB 1.672 39.736 38.000 0.106 0.000 1.241 22 I HN 0.729 nan 8.210 nan 0.000 0.469 23 A N 4.059 126.795 122.820 -0.141 0.000 2.363 23 A HA 0.479 4.799 4.320 0.000 0.000 0.270 23 A C 0.121 177.491 177.584 -0.356 0.000 1.121 23 A CA 0.025 51.831 52.037 -0.386 0.000 0.800 23 A CB -0.298 18.374 19.000 -0.546 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.076 119.006 119.070 0.020 0.000 2.765 24 H HA -0.117 4.439 4.556 0.000 0.000 0.332 24 H C -2.237 173.105 175.328 0.023 0.000 1.180 24 H CA 0.267 56.325 56.048 0.018 0.000 1.142 24 H CB -1.534 28.237 29.762 0.014 0.000 1.576 24 H HN 0.606 nan 8.280 nan 0.000 0.420 25 P HA 0.066 nan 4.420 nan 0.000 0.220 25 P C 1.054 178.391 177.300 0.060 0.000 1.152 25 P CA 1.654 64.791 63.100 0.063 0.000 0.812 25 P CB 0.587 32.312 31.700 0.041 0.000 0.792 26 G N 0.106 108.941 108.800 0.059 0.000 2.692 26 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 26 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 26 G C 0.471 175.386 174.900 0.026 0.000 1.243 26 G CA -0.066 45.060 45.100 0.043 0.000 0.782 26 G HN 0.209 nan 8.290 nan 0.000 0.625 27 E N -0.098 120.112 120.200 0.018 0.000 2.106 27 E HA -0.154 4.197 4.350 0.000 0.000 0.192 27 E C 2.001 178.605 176.600 0.007 0.000 0.984 27 E CA 1.605 58.009 56.400 0.007 0.000 0.806 27 E CB -0.001 29.702 29.700 0.004 0.000 0.750 27 E HN 0.679 nan 8.360 nan 0.000 0.458 28 E N 0.251 120.457 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 0.000 0.000 0.193 28 E C 2.248 178.856 176.600 0.014 0.000 0.994 28 E CA 1.187 57.593 56.400 0.010 0.000 0.800 28 E CB -0.185 29.521 29.700 0.011 0.000 0.752 28 E HN 0.267 nan 8.360 nan 0.000 0.447 29 L N 0.919 122.154 121.223 0.020 0.000 2.046 29 L HA -0.102 4.239 4.340 0.000 0.000 0.208 29 L C 2.317 179.205 176.870 0.029 0.000 1.077 29 L CA 2.244 57.100 54.840 0.027 0.000 0.747 29 L CB -0.797 41.282 42.059 0.033 0.000 0.896 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 A N -0.747 122.085 122.820 0.021 0.000 1.908 30 A HA -0.290 4.030 4.320 0.000 0.000 0.218 30 A C 2.465 180.054 177.584 0.010 0.000 1.181 30 A CA 2.123 54.167 52.037 0.011 0.000 0.627 30 A CB -0.621 18.373 19.000 -0.010 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.575 119.828 120.400 0.005 0.000 2.026 31 K HA -0.159 4.162 4.320 0.000 0.000 0.208 31 K C 2.033 178.639 176.600 0.009 0.000 1.048 31 K CA 1.402 57.690 56.287 0.002 0.000 0.929 31 K CB -0.078 32.421 32.500 -0.001 0.000 0.713 31 K HN 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.742 121.150 120.400 0.014 0.000 2.032 32 K HA -0.141 4.179 4.320 0.000 0.000 0.209 32 K C 2.067 178.683 176.600 0.027 0.000 1.048 32 K CA 1.401 57.696 56.287 0.014 0.000 0.927 32 K CB -0.355 32.155 32.500 0.017 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 I N -0.064 120.541 120.570 0.058 0.000 2.546 33 I HA -0.117 4.053 4.170 0.000 0.000 0.255 33 I C 0.876 177.085 176.117 0.154 0.000 1.163 33 I CA 0.868 62.242 61.300 0.124 0.000 1.457 33 I CB -0.206 37.884 38.000 0.151 0.000 1.092 33 I HN 0.380 nan 8.210 nan 0.000 0.434 34 G N 1.834 110.685 108.800 0.085 0.000 2.248 34 G HA2 -0.160 3.800 3.960 0.000 0.000 0.252 34 G HA3 -0.160 3.800 3.960 0.000 0.000 0.252 34 G C -0.014 174.943 174.900 0.094 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 -3.758 116.170 119.914 0.022 0.000 3.102 35 V HA 0.972 5.092 4.120 0.000 0.000 0.312 35 V C -2.202 173.777 176.094 -0.193 0.000 1.135 35 V CA -2.816 59.419 62.300 -0.108 0.000 1.022 35 V CB 1.745 33.509 31.823 -0.098 0.000 1.056 35 V HN 0.080 nan 8.190 nan 0.000 0.436 36 P HA 0.287 nan 4.420 nan 0.000 0.269 36 P C -0.904 176.285 177.300 -0.184 0.000 1.215 36 P CA 0.212 63.137 63.100 -0.291 0.000 0.780 36 P CB 0.339 31.776 31.700 -0.438 0.000 0.898 37 D N 0.987 121.325 120.400 -0.104 0.000 2.383 37 D HA 0.425 5.065 4.640 0.000 0.000 0.248 37 D C 0.373 176.649 176.300 -0.040 0.000 1.170 37 D CA 0.581 54.549 54.000 -0.054 0.000 0.977 37 D CB 0.263 41.045 40.800 -0.029 0.000 1.120 37 D HN 0.467 nan 8.370 nan 0.000 0.481 38 A N -0.303 122.513 122.820 -0.006 0.000 2.887 38 A HA -0.073 4.247 4.320 0.000 0.000 0.257 38 A C 0.197 177.790 177.584 0.015 0.000 1.372 38 A CA 1.077 53.124 52.037 0.016 0.000 0.879 38 A CB -2.460 16.547 19.000 0.010 0.000 1.082 38 A HN 1.111 nan 8.150 nan 0.000 0.703 39 V N -4.330 115.586 119.914 0.003 0.000 2.876 39 V HA 0.988 5.108 4.120 0.000 0.000 0.312 39 V C 0.481 176.578 176.094 0.006 0.000 1.085 39 V CA -0.602 61.714 62.300 0.026 0.000 0.945 39 V CB 1.411 33.283 31.823 0.082 0.000 1.017 39 V HN 1.965 nan 8.190 nan 0.000 0.428 40 A N 3.760 126.574 122.820 -0.011 0.000 2.366 40 A HA 0.794 5.114 4.320 0.000 0.000 0.250 40 A C -0.190 177.410 177.584 0.026 0.000 1.099 40 A CA -0.311 51.698 52.037 -0.046 0.000 0.794 40 A CB 0.160 19.111 19.000 -0.082 0.000 1.056 40 A HN 1.002 nan 8.150 nan 0.000 0.499 41 I N -0.305 120.271 120.570 0.010 0.000 2.656 41 I HA 0.482 4.652 4.170 0.000 0.000 0.292 41 I C 0.297 176.426 176.117 0.020 0.000 1.144 41 I CA -0.419 60.906 61.300 0.041 0.000 1.038 41 I CB 2.433 40.462 38.000 0.049 0.000 1.244 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.863 115.668 108.800 0.008 0.000 2.416 42 G HA2 0.773 4.733 3.960 0.000 0.000 0.324 42 G HA3 0.773 4.733 3.960 0.000 0.000 0.324 42 G C -1.040 173.853 174.900 -0.011 0.000 1.194 42 G CA -0.356 44.740 45.100 -0.007 0.000 0.922 42 G HN 0.438 nan 8.290 nan 0.000 0.467 43 I N 2.044 122.631 120.570 0.028 0.000 2.466 43 I HA 0.434 4.604 4.170 0.000 0.000 0.289 43 I C -0.243 175.895 176.117 0.035 0.000 1.026 43 I CA -0.467 60.848 61.300 0.026 0.000 1.078 43 I CB 2.146 40.186 38.000 0.067 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.001 124.608 119.600 0.011 0.000 2.393 44 M HA 0.403 4.883 4.480 0.000 0.000 0.299 44 M C -0.456 175.867 176.300 0.038 0.000 1.103 44 M CA -0.673 54.641 55.300 0.024 0.000 0.910 44 M CB 2.618 35.219 32.600 0.003 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.099 116.683 114.554 0.050 0.000 2.794 45 T HA 0.841 5.191 4.350 0.000 0.000 0.280 45 T C -0.875 173.867 174.700 0.070 0.000 0.987 45 T CA -0.639 61.498 62.100 0.061 0.000 0.993 45 T CB 0.792 69.694 68.868 0.057 0.000 0.939 45 T HN 0.623 nan 8.240 nan 0.000 0.449 46 L N 2.609 123.880 121.223 0.080 0.000 2.388 46 L HA 0.701 5.041 4.340 0.000 0.000 0.264 46 L C -0.258 176.680 176.870 0.112 0.000 0.998 46 L CA -0.929 53.978 54.840 0.113 0.000 0.817 46 L CB 2.857 44.977 42.059 0.102 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.884 116.519 114.554 0.134 0.000 2.881 47 T HA 0.473 4.823 4.350 0.000 0.000 0.290 47 T C -2.715 172.023 174.700 0.063 0.000 1.000 47 T CA -1.186 60.959 62.100 0.076 0.000 0.978 47 T CB 2.292 71.177 68.868 0.028 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.218 nan 4.420 nan 0.000 0.275 48 P C 1.160 178.502 177.300 0.070 0.000 1.266 48 P CA -0.292 62.842 63.100 0.057 0.000 0.793 48 P CB 0.493 32.219 31.700 0.044 0.000 1.074 49 G N 0.363 109.192 108.800 0.048 0.000 2.450 49 G HA2 -0.253 3.708 3.960 0.000 0.000 0.220 49 G HA3 -0.253 3.708 3.960 0.000 0.000 0.220 49 G C 1.131 176.029 174.900 -0.003 0.000 1.130 49 G CA 0.653 45.773 45.100 0.033 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.287 120.480 120.200 -0.011 0.000 2.409 50 E HA 0.002 4.352 4.350 0.000 0.000 0.198 50 E C 2.574 179.173 176.600 -0.001 0.000 1.024 50 E CA 0.874 57.256 56.400 -0.032 0.000 0.861 50 E CB -0.326 29.359 29.700 -0.025 0.000 0.788 50 E HN 0.329 nan 8.360 nan 0.000 0.521 51 T N 0.109 114.690 114.554 0.044 0.000 2.929 51 T HA -0.146 4.205 4.350 0.000 0.000 0.271 51 T C 1.895 176.590 174.700 -0.009 0.000 1.085 51 T CA 0.969 63.096 62.100 0.045 0.000 1.125 51 T CB -0.194 68.757 68.868 0.139 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.597 124.416 122.820 -0.002 0.000 1.972 52 A HA -0.066 4.254 4.320 0.000 0.000 0.219 52 A C 2.260 179.825 177.584 -0.030 0.000 1.169 52 A CA 1.390 53.420 52.037 -0.012 0.000 0.635 52 A CB -0.639 18.367 19.000 0.011 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.706 118.872 119.600 -0.036 0.000 2.156 53 M HA -0.008 4.472 4.480 0.000 0.000 0.264 53 M C 1.989 178.259 176.300 -0.049 0.000 1.067 53 M CA 1.345 56.620 55.300 -0.041 0.000 1.131 53 M CB -0.508 32.066 32.600 -0.043 0.000 1.368 53 M HN 0.346 nan 8.290 nan 0.000 0.416 54 I N 0.473 121.011 120.570 -0.053 0.000 2.202 54 I HA -0.222 3.948 4.170 0.000 0.000 0.242 54 I C 2.810 178.875 176.117 -0.087 0.000 1.091 54 I CA 1.241 62.499 61.300 -0.070 0.000 1.368 54 I CB -0.708 37.242 38.000 -0.083 0.000 1.058 54 I HN 0.257 nan 8.210 nan 0.000 0.410 55 A N 1.165 123.928 122.820 -0.093 0.000 1.933 55 A HA -0.110 4.210 4.320 0.000 0.000 0.218 55 A C 2.451 179.987 177.584 -0.081 0.000 1.175 55 A CA 1.839 53.818 52.037 -0.096 0.000 0.628 55 A CB -1.448 17.500 19.000 -0.087 0.000 0.814 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 G N 0.010 108.768 108.800 -0.070 0.000 2.476 56 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 56 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 56 G C 1.312 176.165 174.900 -0.077 0.000 1.164 56 G CA 1.570 46.627 45.100 -0.071 0.000 0.768 56 G HN 0.568 nan 8.290 nan 0.000 0.560 57 D N 0.371 120.729 120.400 -0.070 0.000 2.092 57 D HA -0.117 4.523 4.640 0.000 0.000 0.193 57 D C 2.633 178.889 176.300 -0.073 0.000 0.994 57 D CA 0.973 54.932 54.000 -0.069 0.000 0.828 57 D CB -0.378 40.386 40.800 -0.060 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.077 121.255 121.223 -0.076 0.000 1.990 58 L HA -0.205 4.135 4.340 0.000 0.000 0.213 58 L C 2.702 179.527 176.870 -0.075 0.000 1.072 58 L CA 1.471 56.266 54.840 -0.075 0.000 0.755 58 L CB -0.832 41.176 42.059 -0.084 0.000 0.889 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 A N 0.097 122.869 122.820 -0.081 0.000 1.902 59 A HA -0.172 4.149 4.320 0.000 0.000 0.217 59 A C 2.269 179.797 177.584 -0.093 0.000 1.181 59 A CA 1.421 53.408 52.037 -0.084 0.000 0.623 59 A CB -0.752 18.195 19.000 -0.089 0.000 0.818 59 A HN 0.366 nan 8.150 nan 0.000 0.443 60 L N -0.913 120.247 121.223 -0.105 0.000 2.079 60 L HA -0.219 4.121 4.340 0.000 0.000 0.210 60 L C 2.432 179.243 176.870 -0.098 0.000 1.081 60 L CA 1.804 56.569 54.840 -0.124 0.000 0.752 60 L CB -0.379 41.599 42.059 -0.134 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.645 119.707 120.400 -0.079 0.000 2.365 61 K HA 0.048 4.369 4.320 0.000 0.000 0.197 61 K C 2.010 178.577 176.600 -0.055 0.000 1.042 61 K CA 0.712 56.961 56.287 -0.063 0.000 0.987 61 K CB 0.118 32.584 32.500 -0.056 0.000 0.779 61 K HN 0.245 nan 8.250 nan 0.000 0.484 62 A N 1.126 123.911 122.820 -0.059 0.000 1.984 62 A HA 0.319 4.639 4.320 0.000 0.000 0.214 62 A C 0.927 178.484 177.584 -0.045 0.000 1.173 62 A CA 0.964 52.971 52.037 -0.050 0.000 0.673 62 A CB 0.183 19.152 19.000 -0.052 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.148 121.641 122.820 -0.051 0.000 2.557 63 A HA 0.529 4.849 4.320 0.000 0.000 0.292 63 A C -1.698 175.859 177.584 -0.045 0.000 1.139 63 A CA -0.227 51.785 52.037 -0.043 0.000 0.665 63 A CB 0.176 19.152 19.000 -0.041 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.103 121.487 120.400 -0.027 0.000 2.558 64 D HA 0.412 5.052 4.640 0.000 0.000 0.221 64 D C 0.000 176.303 176.300 0.005 0.000 1.143 64 D CA 0.399 54.396 54.000 -0.005 0.000 1.010 64 D CB -0.422 40.386 40.800 0.013 0.000 1.068 64 D HN 0.729 nan 8.370 nan 0.000 0.511 65 V N -0.268 119.624 119.914 -0.036 0.000 3.113 65 V HA 0.665 4.786 4.120 0.000 0.000 0.316 65 V C -0.259 175.759 176.094 -0.128 0.000 1.125 65 V CA -0.802 61.451 62.300 -0.079 0.000 1.026 65 V CB 2.250 34.000 31.823 -0.122 0.000 1.080 65 V HN 0.322 nan 8.190 nan 0.000 0.444 66 H N 0.107 118.851 119.070 -0.544 0.000 2.895 66 H HA 0.553 5.109 4.556 0.000 0.000 0.373 66 H C -1.150 173.855 175.328 -0.538 0.000 1.174 66 H CA -0.718 54.973 56.048 -0.595 0.000 1.144 66 H CB 2.582 31.852 29.762 -0.819 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.236 122.714 120.570 -0.154 0.000 2.363 67 I HA 0.010 4.180 4.170 0.000 0.000 0.292 67 I C 1.515 177.732 176.117 0.166 0.000 1.075 67 I CA 0.163 61.441 61.300 -0.037 0.000 1.333 67 I CB 1.030 39.016 38.000 -0.024 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.477 116.407 108.800 0.216 0.000 2.414 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 68 G C 0.298 175.359 174.900 0.269 0.000 1.188 68 G CA 0.734 46.015 45.100 0.300 0.000 0.783 68 G HN 0.655 nan 8.290 nan 0.000 0.537 69 F N -3.037 116.987 119.950 0.124 0.000 2.741 69 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 69 F C -1.582 174.259 175.800 0.067 0.000 1.149 69 F CA -1.598 56.454 58.000 0.087 0.000 0.930 69 F CB 1.509 40.556 39.000 0.078 0.000 1.312 69 F HN 0.040 nan 8.300 nan 0.000 0.450 70 L N 2.149 123.570 121.223 0.330 0.000 2.406 70 L HA 0.499 4.839 4.340 0.000 0.000 0.272 70 L C -1.788 175.235 176.870 0.255 0.000 0.980 70 L CA -0.383 54.573 54.840 0.193 0.000 0.831 70 L CB 1.556 43.665 42.059 0.083 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.361 124.913 120.400 0.254 0.000 2.464 71 D HA 0.200 4.840 4.640 0.000 0.000 0.243 71 D C 0.848 177.214 176.300 0.110 0.000 1.104 71 D CA -0.477 53.670 54.000 0.245 0.000 0.883 71 D CB 1.162 42.146 40.800 0.307 0.000 1.050 71 D HN 0.651 nan 8.370 nan 0.000 0.524 72 R N 2.261 122.712 120.500 -0.082 0.000 2.323 72 R HA 0.054 4.394 4.340 0.000 0.000 0.198 72 R C 0.334 176.410 176.300 -0.372 0.000 0.988 72 R CA 0.596 56.534 56.100 -0.270 0.000 1.041 72 R CB -0.205 29.853 30.300 -0.403 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.852 120.831 119.950 0.048 0.000 2.298 73 F HA 0.090 4.617 4.527 0.000 0.000 0.282 73 F C 2.716 178.539 175.800 0.038 0.000 1.045 73 F CA 0.815 58.837 58.000 0.036 0.000 1.280 73 F CB -0.394 38.621 39.000 0.025 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.372 115.482 115.700 0.257 0.000 2.461 74 S HA 0.263 4.733 4.470 0.000 0.000 0.228 74 S C 1.796 176.467 174.600 0.119 0.000 1.005 74 S CA 0.655 58.949 58.200 0.157 0.000 0.942 74 S CB -0.246 63.039 63.200 0.142 0.000 0.776 74 S HN 0.709 nan 8.310 nan 0.000 0.514 75 G N 0.771 109.639 108.800 0.114 0.000 2.131 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.223 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.223 75 G C 0.136 175.093 174.900 0.095 0.000 0.990 75 G CA -0.080 45.071 45.100 0.086 0.000 0.671 75 G HN 1.217 nan 8.290 nan 0.000 0.521 76 A N -0.490 122.412 122.820 0.138 0.000 2.340 76 A HA 0.868 5.188 4.320 0.000 0.000 0.268 76 A C -0.193 177.458 177.584 0.112 0.000 1.100 76 A CA 0.236 52.366 52.037 0.156 0.000 0.803 76 A CB 1.292 20.459 19.000 0.277 0.000 1.043 76 A HN 1.680 nan 8.150 nan 0.000 0.488 77 L N 2.589 123.812 121.223 0.000 0.000 2.516 77 L HA 0.627 4.967 4.340 0.000 0.000 0.267 77 L C -1.448 175.266 176.870 -0.261 0.000 0.957 77 L CA -0.182 54.588 54.840 -0.117 0.000 0.860 77 L CB 2.111 44.130 42.059 -0.067 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.274 125.866 119.914 -0.538 0.000 2.444 78 V HA 0.570 4.691 4.120 0.000 0.000 0.294 78 V C 0.121 176.059 176.094 -0.259 0.000 1.022 78 V CA -0.416 61.594 62.300 -0.483 0.000 0.850 78 V CB 1.553 32.866 31.823 -0.849 0.000 0.992 78 V HN 0.764 nan 8.190 nan 0.000 0.426 79 I N 3.273 123.772 120.570 -0.119 0.000 2.910 79 I HA 0.912 5.082 4.170 0.000 0.000 0.310 79 I C -0.855 175.292 176.117 0.049 0.000 1.043 79 I CA -0.930 60.325 61.300 -0.075 0.000 1.053 79 I CB 2.285 40.215 38.000 -0.118 0.000 1.242 79 I HN 0.687 nan 8.210 nan 0.000 0.452 80 Y N 0.928 121.217 120.300 -0.017 0.000 2.655 80 Y HA 0.982 5.532 4.550 0.000 0.000 0.336 80 Y C -0.226 175.676 175.900 0.002 0.000 1.154 80 Y CA -0.411 57.680 58.100 -0.015 0.000 1.055 80 Y CB 1.200 39.651 38.460 -0.015 0.000 1.295 80 Y HN 1.116 nan 8.280 nan 0.000 0.465 81 G N 0.303 109.198 108.800 0.158 0.000 2.339 81 G HA2 0.388 4.348 3.960 0.000 0.000 0.275 81 G HA3 0.388 4.348 3.960 0.000 0.000 0.275 81 G C -1.146 173.778 174.900 0.040 0.000 1.323 81 G CA -0.560 44.576 45.100 0.061 0.000 0.927 81 G HN 1.403 nan 8.290 nan 0.000 0.486 82 S N -0.614 115.093 115.700 0.011 0.000 2.576 82 S HA 0.347 4.817 4.470 0.000 0.000 0.272 82 S C 1.649 176.234 174.600 -0.024 0.000 1.352 82 S CA 0.327 58.525 58.200 -0.004 0.000 1.021 82 S CB 1.446 64.644 63.200 -0.003 0.000 0.887 82 S HN 1.476 nan 8.310 nan 0.000 0.542 83 V N 3.119 123.007 119.914 -0.043 0.000 2.332 83 V HA -0.119 4.001 4.120 0.000 0.000 0.248 83 V C 2.708 178.775 176.094 -0.045 0.000 1.055 83 V CA 2.413 64.675 62.300 -0.064 0.000 1.038 83 V CB -1.804 29.971 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.707 108.076 108.800 -0.030 0.000 2.402 84 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 84 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 84 G C 1.772 176.656 174.900 -0.028 0.000 1.162 84 G CA 0.961 46.046 45.100 -0.025 0.000 0.777 84 G HN 0.604 nan 8.290 nan 0.000 0.539 85 A N 0.220 123.025 122.820 -0.025 0.000 1.877 85 A HA 0.069 4.389 4.320 0.000 0.000 0.216 85 A C 2.595 180.156 177.584 -0.039 0.000 1.186 85 A CA 1.845 53.865 52.037 -0.029 0.000 0.620 85 A CB -0.743 18.243 19.000 -0.023 0.000 0.822 85 A HN 0.249 nan 8.150 nan 0.000 0.443 86 V N 0.113 120.004 119.914 -0.040 0.000 2.407 86 V HA -0.271 3.849 4.120 0.000 0.000 0.248 86 V C 2.522 178.587 176.094 -0.049 0.000 1.055 86 V CA 2.333 64.606 62.300 -0.046 0.000 1.049 86 V CB -0.691 31.109 31.823 -0.038 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.033 120.204 120.200 -0.048 0.000 2.072 87 E HA -0.289 4.061 4.350 0.000 0.000 0.191 87 E C 2.187 178.761 176.600 -0.043 0.000 0.985 87 E CA 1.562 57.932 56.400 -0.050 0.000 0.801 87 E CB 0.041 29.712 29.700 -0.048 0.000 0.750 87 E HN 0.683 nan 8.360 nan 0.000 0.452 88 E N 0.550 120.727 120.200 -0.039 0.000 2.046 88 E HA -0.116 4.234 4.350 0.000 0.000 0.190 88 E C 1.810 178.385 176.600 -0.041 0.000 0.982 88 E CA 1.495 57.873 56.400 -0.036 0.000 0.800 88 E CB -0.380 29.301 29.700 -0.032 0.000 0.756 88 E HN 0.287 nan 8.360 nan 0.000 0.449 89 A N 0.971 123.763 122.820 -0.047 0.000 1.892 89 A HA -0.200 4.120 4.320 0.000 0.000 0.218 89 A C 2.364 179.916 177.584 -0.053 0.000 1.188 89 A CA 1.797 53.801 52.037 -0.055 0.000 0.631 89 A CB -0.967 17.994 19.000 -0.064 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.560 120.634 121.223 -0.049 0.000 1.994 90 L HA -0.197 4.143 4.340 0.000 0.000 0.208 90 L C 3.032 179.878 176.870 -0.039 0.000 1.071 90 L CA 1.727 56.541 54.840 -0.043 0.000 0.745 90 L CB -0.627 41.407 42.059 -0.041 0.000 0.892 90 L HN 0.593 nan 8.230 nan 0.000 0.431 91 S N -0.709 114.969 115.700 -0.037 0.000 2.359 91 S HA -0.262 4.208 4.470 0.000 0.000 0.223 91 S C 2.050 176.630 174.600 -0.033 0.000 1.039 91 S CA 1.452 59.633 58.200 -0.031 0.000 1.042 91 S CB -0.186 62.996 63.200 -0.029 0.000 0.915 91 S HN 0.375 nan 8.310 nan 0.000 0.439 92 Q N 0.452 120.229 119.800 -0.038 0.000 2.084 92 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 92 Q C 2.494 178.465 176.000 -0.050 0.000 0.978 92 Q CA 2.014 57.792 55.803 -0.041 0.000 0.844 92 Q CB -1.438 27.274 28.738 -0.043 0.000 0.898 92 Q HN 0.668 nan 8.270 nan 0.000 0.426 93 T N 0.971 115.492 114.554 -0.056 0.000 2.821 93 T HA -0.069 4.281 4.350 0.000 0.000 0.267 93 T C 2.119 176.772 174.700 -0.077 0.000 1.046 93 T CA 1.190 63.247 62.100 -0.072 0.000 1.139 93 T CB -0.179 68.645 68.868 -0.073 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.403 122.284 119.914 -0.054 0.000 2.261 94 V HA -0.188 3.932 4.120 0.000 0.000 0.246 94 V C 2.831 178.901 176.094 -0.040 0.000 1.047 94 V CA 2.077 64.352 62.300 -0.042 0.000 1.015 94 V CB -1.069 30.744 31.823 -0.017 0.000 0.642 94 V HN 0.626 nan 8.190 nan 0.000 0.446 95 S N 1.121 116.801 115.700 -0.033 0.000 2.382 95 S HA -0.130 4.340 4.470 0.000 0.000 0.228 95 S C 2.133 176.710 174.600 -0.037 0.000 1.027 95 S CA 1.393 59.577 58.200 -0.025 0.000 0.991 95 S CB -1.169 62.019 63.200 -0.021 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.915 110.682 108.800 -0.055 0.000 2.442 96 G HA2 -0.065 3.896 3.960 0.000 0.000 0.219 96 G HA3 -0.065 3.896 3.960 0.000 0.000 0.219 96 G C 1.432 176.274 174.900 -0.097 0.000 1.141 96 G CA 0.934 45.993 45.100 -0.068 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.554 97 L N 0.511 121.647 121.223 -0.144 0.000 2.072 97 L HA 0.079 4.419 4.340 0.000 0.000 0.205 97 L C 3.159 179.961 176.870 -0.112 0.000 1.079 97 L CA 0.944 55.623 54.840 -0.268 0.000 0.752 97 L CB -0.597 41.183 42.059 -0.464 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.540 108.250 108.800 -0.017 0.000 2.422 98 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 98 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 98 G C 1.751 176.675 174.900 0.040 0.000 1.140 98 G CA 0.485 45.621 45.100 0.060 0.000 0.775 98 G HN 0.227 nan 8.290 nan 0.000 0.545 99 R N -0.323 120.180 120.500 0.005 0.000 2.048 99 R HA 0.206 4.546 4.340 0.000 0.000 0.224 99 R C 2.551 178.855 176.300 0.006 0.000 1.163 99 R CA 0.579 56.681 56.100 0.003 0.000 0.956 99 R CB -0.362 29.931 30.300 -0.011 0.000 0.849 99 R HN 0.322 nan 8.270 nan 0.000 0.435 100 L N 0.431 121.647 121.223 -0.012 0.000 2.083 100 L HA -0.121 4.219 4.340 0.000 0.000 0.209 100 L C 1.633 178.516 176.870 0.022 0.000 1.083 100 L CA 1.129 55.964 54.840 -0.008 0.000 0.752 100 L CB -0.028 42.010 42.059 -0.035 0.000 0.899 100 L HN 0.280 nan 8.230 nan 0.000 0.433 101 L N -1.726 119.528 121.223 0.051 0.000 2.966 101 L HA 0.202 4.542 4.340 0.000 0.000 0.262 101 L C 0.315 177.328 176.870 0.239 0.000 1.165 101 L CA -0.182 54.752 54.840 0.157 0.000 0.978 101 L CB 0.229 42.411 42.059 0.206 0.000 1.337 101 L HN 0.164 nan 8.230 nan 0.000 0.563 102 N N 0.404 119.203 118.700 0.166 0.000 2.738 102 N HA -0.280 4.460 4.740 0.000 0.000 0.249 102 N C -0.405 175.218 175.510 0.188 0.000 1.047 102 N CA 0.525 53.656 53.050 0.135 0.000 0.707 102 N CB -1.453 37.078 38.487 0.075 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.123 120.178 120.300 0.000 0.000 2.357 103 Y HA 0.125 4.675 4.550 0.000 0.000 0.340 103 Y C 1.551 177.453 175.900 0.003 0.000 1.260 103 Y CA -0.129 57.972 58.100 0.002 0.000 1.425 103 Y CB 0.708 39.169 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.653 119.253 114.554 0.075 0.000 2.814 104 T HA 0.294 4.644 4.350 0.000 0.000 0.297 104 T C -0.398 174.364 174.700 0.104 0.000 0.956 104 T CA -0.369 61.766 62.100 0.058 0.000 1.123 104 T CB -0.093 68.779 68.868 0.007 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.129 124.401 121.223 0.081 0.000 2.347 105 L HA 0.785 5.125 4.340 0.000 0.000 0.268 105 L C 0.549 177.450 176.870 0.051 0.000 1.019 105 L CA -0.709 54.175 54.840 0.074 0.000 0.806 105 L CB 1.028 43.122 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.070 116.257 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 0.000 0.000 0.351 106 C C -0.628 174.380 174.990 0.030 0.000 1.520 106 C CA -0.890 58.150 59.018 0.038 0.000 1.474 106 C CB 1.607 29.373 27.740 0.044 0.000 2.019 106 C HN 0.702 nan 8.230 nan 0.000 0.446 107 E N 0.961 121.179 120.200 0.030 0.000 2.313 107 E HA 0.280 4.631 4.350 0.000 0.000 0.272 107 E C -0.483 176.132 176.600 0.025 0.000 1.038 107 E CA -0.185 56.229 56.400 0.023 0.000 0.863 107 E CB 1.332 31.046 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 1.945 121.550 119.600 0.010 0.000 2.233 108 M HA 0.130 4.610 4.480 0.000 0.000 0.350 108 M C -0.367 175.926 176.300 -0.012 0.000 1.176 108 M CA 0.208 55.506 55.300 -0.003 0.000 1.150 108 M CB 0.508 33.095 32.600 -0.023 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.116 116.648 114.554 -0.036 0.000 2.901 109 T HA 0.771 5.121 4.350 0.000 0.000 0.293 109 T C -1.371 173.090 174.700 -0.398 0.000 1.084 109 T CA -1.151 60.904 62.100 -0.074 0.000 1.008 109 T CB 1.905 70.873 68.868 0.166 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.343 120.503 120.400 -0.399 0.000 2.527 110 K HA 0.660 4.980 4.320 0.000 0.000 0.260 110 K C -1.589 174.883 176.600 -0.213 0.000 0.937 110 K CA -0.861 55.155 56.287 -0.451 0.000 0.826 110 K CB 2.163 34.539 32.500 -0.206 0.000 1.359 110 K HN 0.540 nan 8.250 nan 0.000 0.434 111 S N 1.986 117.615 115.700 -0.118 0.000 2.519 111 S HA 0.627 5.097 4.470 0.000 0.000 0.309 111 S C -0.571 174.059 174.600 0.050 0.000 1.100 111 S CA -0.810 57.435 58.200 0.074 0.000 1.059 111 S CB 0.649 63.986 63.200 0.230 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.343 123.609 121.223 0.072 0.000 2.354 112 L HA 0.774 5.114 4.340 0.000 0.000 0.264 112 L C -0.155 176.796 176.870 0.134 0.000 1.008 112 L CA -0.865 54.047 54.840 0.120 0.000 0.819 112 L CB 1.399 43.513 42.059 0.092 0.000 1.339 112 L HN 0.550 nan 8.230 nan 0.000 0.420 113 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 56.440 56.400 0.067 0.000 0.976 113 E CB 0.000 29.722 29.700 0.037 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440