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_M 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 32.503 32.500 0.004 0.000 1.064 4 E N 1.268 121.472 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 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 -0.657 55.746 56.400 0.006 0.000 0.755 4 E CB 2.212 31.915 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.809 123.314 120.500 0.008 0.000 2.295 5 R HA 0.477 4.817 4.340 -0.000 0.000 0.324 5 R C -0.422 175.885 176.300 0.011 0.000 0.968 5 R CA -0.682 55.424 56.100 0.010 0.000 0.837 5 R CB 0.974 31.280 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.749 125.328 120.570 0.014 0.000 2.509 6 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 6 I C 0.373 176.502 176.117 0.020 0.000 1.020 6 I CA -0.982 60.327 61.300 0.015 0.000 1.088 6 I CB 1.844 39.853 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.190 125.770 120.570 0.017 0.000 2.428 7 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 7 I C 0.012 176.143 176.117 0.023 0.000 1.019 7 I CA -0.369 60.943 61.300 0.020 0.000 1.351 7 I CB 0.695 38.700 38.000 0.008 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.127 125.953 119.800 0.042 0.000 2.337 8 Q HA 0.310 4.650 4.340 -0.000 0.000 0.264 8 Q C -1.218 174.813 176.000 0.051 0.000 1.007 8 Q CA -0.554 55.283 55.803 0.056 0.000 0.727 8 Q CB 1.995 30.787 28.738 0.089 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.277 123.462 120.200 -0.026 0.000 2.166 9 E HA 0.129 4.479 4.350 -0.000 0.000 0.279 9 E C -0.667 175.875 176.600 -0.097 0.000 1.095 9 E CA -0.200 56.109 56.400 -0.150 0.000 0.888 9 E CB 0.230 29.846 29.700 -0.141 0.000 1.041 9 E HN 0.351 nan 8.360 nan 0.000 0.414 10 F N 1.552 121.501 119.950 -0.002 0.000 2.385 10 F HA 0.555 5.082 4.527 -0.000 0.000 0.336 10 F C -0.069 175.729 175.800 -0.004 0.000 1.100 10 F CA -1.202 56.796 58.000 -0.002 0.000 1.116 10 F CB 0.574 39.574 39.000 0.000 0.000 1.166 10 F HN 0.063 nan 8.300 nan 0.000 0.511 11 V N -0.083 119.949 119.914 0.197 0.000 3.087 11 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 11 V C -2.762 173.395 176.094 0.104 0.000 1.187 11 V CA -2.096 60.275 62.300 0.120 0.000 0.999 11 V CB 1.083 32.922 31.823 0.028 0.000 1.049 11 V HN 0.752 nan 8.190 nan 0.000 0.431 12 P HA 0.507 nan 4.420 nan 0.000 0.271 12 P C 0.363 177.658 177.300 -0.009 0.000 1.216 12 P CA 0.471 63.593 63.100 0.037 0.000 0.776 12 P CB 0.702 32.421 31.700 0.031 0.000 0.881 13 G N 1.617 110.399 108.800 -0.029 0.000 2.580 13 G HA2 0.362 4.321 3.960 -0.000 0.000 0.278 13 G HA3 0.362 4.321 3.960 -0.000 0.000 0.278 13 G C -0.798 174.001 174.900 -0.167 0.000 1.212 13 G CA -0.707 44.345 45.100 -0.080 0.000 0.939 13 G HN 0.415 nan 8.290 nan 0.000 0.513 14 K N 0.617 120.840 120.400 -0.296 0.000 2.449 14 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 14 K C -0.637 175.609 176.600 -0.590 0.000 0.989 14 K CA -0.218 55.654 56.287 -0.692 0.000 0.916 14 K CB 1.518 33.426 32.500 -0.987 0.000 1.136 14 K HN 0.605 nan 8.250 nan 0.000 0.439 15 Q N 1.956 121.586 119.800 -0.284 0.000 2.352 15 Q HA 0.237 4.577 4.340 -0.000 0.000 0.270 15 Q C -1.656 174.464 176.000 0.200 0.000 1.006 15 Q CA -0.709 55.105 55.803 0.019 0.000 0.880 15 Q CB 2.049 30.781 28.738 -0.011 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.921 123.967 119.914 0.221 0.000 2.334 16 V HA 0.206 4.326 4.120 -0.000 0.000 0.267 16 V C 0.629 176.777 176.094 0.089 0.000 1.040 16 V CA -0.015 62.373 62.300 0.146 0.000 0.866 16 V CB 0.854 32.744 31.823 0.112 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.364 119.961 114.554 0.072 0.000 2.976 17 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 17 T C 0.229 174.958 174.700 0.049 0.000 1.051 17 T CA 0.906 63.038 62.100 0.053 0.000 1.141 17 T CB -0.047 68.847 68.868 0.044 0.000 0.881 17 T HN 0.547 nan 8.240 nan 0.000 0.461 18 L N -1.759 119.496 121.223 0.053 0.000 2.466 18 L HA 0.924 5.264 4.340 -0.000 0.000 0.258 18 L C -1.481 175.427 176.870 0.064 0.000 0.973 18 L CA -1.811 53.064 54.840 0.060 0.000 0.826 18 L CB 1.693 43.785 42.059 0.055 0.000 1.372 18 L HN -0.143 nan 8.230 nan 0.000 0.409 19 A N 0.699 123.564 122.820 0.075 0.000 2.605 19 A HA 0.692 5.011 4.320 -0.000 0.000 0.293 19 A C -1.534 176.102 177.584 0.087 0.000 1.216 19 A CA -0.211 51.863 52.037 0.061 0.000 0.742 19 A CB 0.003 19.018 19.000 0.025 0.000 1.170 19 A HN 0.960 nan 8.150 nan 0.000 0.443 20 H N 2.066 121.133 119.070 -0.005 0.000 2.538 20 H HA 0.643 5.199 4.556 -0.000 0.000 0.353 20 H C -0.910 174.412 175.328 -0.010 0.000 1.109 20 H CA -0.629 55.418 56.048 -0.003 0.000 1.192 20 H CB 1.390 31.155 29.762 0.005 0.000 1.555 20 H HN 0.583 nan 8.280 nan 0.000 0.518 21 L N 6.884 127.885 121.223 -0.371 0.000 2.295 21 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 21 L C -1.225 175.537 176.870 -0.179 0.000 1.035 21 L CA -0.575 54.143 54.840 -0.203 0.000 0.806 21 L CB 0.669 42.619 42.059 -0.181 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.500 126.057 120.570 -0.021 0.000 2.495 22 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 22 I C 0.220 176.304 176.117 -0.055 0.000 1.045 22 I CA -0.436 60.876 61.300 0.021 0.000 1.135 22 I CB 1.658 39.725 38.000 0.111 0.000 1.241 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.044 126.783 122.820 -0.135 0.000 2.363 23 A HA 0.480 4.800 4.320 -0.000 0.000 0.270 23 A C 0.116 177.492 177.584 -0.346 0.000 1.121 23 A CA 0.028 51.838 52.037 -0.378 0.000 0.800 23 A CB -0.293 18.387 19.000 -0.533 0.000 1.052 23 A HN 0.936 nan 8.150 nan 0.000 0.493 24 H N -0.122 118.961 119.070 0.021 0.000 2.882 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.340 24 H C -2.261 173.081 175.328 0.023 0.000 1.195 24 H CA 0.285 56.344 56.048 0.018 0.000 1.152 24 H CB -1.523 28.248 29.762 0.015 0.000 1.590 24 H HN 0.601 nan 8.280 nan 0.000 0.421 25 P HA 0.080 nan 4.420 nan 0.000 0.220 25 P C 1.052 178.387 177.300 0.060 0.000 1.152 25 P CA 1.605 64.743 63.100 0.063 0.000 0.812 25 P CB 0.618 32.342 31.700 0.041 0.000 0.792 26 G N 0.167 109.003 108.800 0.059 0.000 2.690 26 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.686 26 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.686 26 G C 0.482 175.398 174.900 0.026 0.000 1.277 26 G CA -0.060 45.066 45.100 0.043 0.000 0.799 26 G HN 0.209 nan 8.290 nan 0.000 0.613 27 E N -0.138 120.072 120.200 0.017 0.000 2.106 27 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 27 E C 2.018 178.622 176.600 0.007 0.000 0.984 27 E CA 1.584 57.988 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 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.246 120.452 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 28 E C 2.243 178.851 176.600 0.014 0.000 0.994 28 E CA 1.181 57.587 56.400 0.010 0.000 0.800 28 E CB -0.179 29.527 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.910 122.145 121.223 0.020 0.000 2.046 29 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 29 L C 2.318 179.205 176.870 0.029 0.000 1.077 29 L CA 2.236 57.092 54.840 0.026 0.000 0.747 29 L CB -0.813 41.266 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.732 122.100 122.820 0.021 0.000 1.908 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 30 A C 2.464 180.054 177.584 0.010 0.000 1.181 30 A CA 2.138 54.182 52.037 0.011 0.000 0.627 30 A CB -0.630 18.365 19.000 -0.009 0.000 0.818 30 A HN 0.493 nan 8.150 nan 0.000 0.445 31 K N -0.573 119.830 120.400 0.005 0.000 2.026 31 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 31 K C 2.042 178.648 176.600 0.010 0.000 1.048 31 K CA 1.438 57.727 56.287 0.002 0.000 0.929 31 K CB -0.081 32.419 32.500 -0.001 0.000 0.713 31 K HN 0.200 nan 8.250 nan 0.000 0.439 32 K N 0.707 121.115 120.400 0.014 0.000 2.032 32 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 32 K C 2.069 178.685 176.600 0.028 0.000 1.048 32 K CA 1.389 57.685 56.287 0.015 0.000 0.927 32 K CB -0.342 32.169 32.500 0.017 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.054 120.551 120.570 0.059 0.000 2.676 33 I HA -0.114 4.056 4.170 -0.000 0.000 0.259 33 I C 0.881 177.092 176.117 0.158 0.000 1.194 33 I CA 0.856 62.231 61.300 0.126 0.000 1.473 33 I CB -0.194 37.897 38.000 0.153 0.000 1.096 33 I HN 0.377 nan 8.210 nan 0.000 0.443 34 G N 1.822 110.675 108.800 0.088 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 -0.010 174.949 174.900 0.097 0.000 1.085 34 G CA 0.152 45.300 45.100 0.079 0.000 0.845 34 G HN 0.357 nan 8.290 nan 0.000 0.494 35 V N -3.746 116.183 119.914 0.025 0.000 3.074 35 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 35 V C -2.195 173.784 176.094 -0.193 0.000 1.117 35 V CA -2.819 59.418 62.300 -0.105 0.000 1.014 35 V CB 1.743 33.511 31.823 -0.092 0.000 1.057 35 V HN 0.079 nan 8.190 nan 0.000 0.438 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.295 177.300 -0.185 0.000 1.215 36 P CA 0.224 63.147 63.100 -0.295 0.000 0.780 36 P CB 0.335 31.767 31.700 -0.447 0.000 0.898 37 D N 1.030 121.367 120.400 -0.105 0.000 2.383 37 D HA 0.426 5.066 4.640 -0.000 0.000 0.248 37 D C 0.366 176.641 176.300 -0.041 0.000 1.170 37 D CA 0.580 54.547 54.000 -0.055 0.000 0.977 37 D CB 0.260 41.042 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.330 122.486 122.820 -0.007 0.000 2.887 38 A HA -0.071 4.249 4.320 -0.000 0.000 0.257 38 A C 0.201 177.792 177.584 0.013 0.000 1.372 38 A CA 1.094 53.140 52.037 0.015 0.000 0.879 38 A CB -2.460 16.546 19.000 0.009 0.000 1.082 38 A HN 1.106 nan 8.150 nan 0.000 0.703 39 V N -4.463 115.452 119.914 0.001 0.000 2.962 39 V HA 0.993 5.113 4.120 -0.000 0.000 0.313 39 V C 0.474 176.572 176.094 0.005 0.000 1.099 39 V CA -0.601 61.714 62.300 0.025 0.000 0.971 39 V CB 1.432 33.305 31.823 0.082 0.000 1.028 39 V HN 1.958 nan 8.190 nan 0.000 0.430 40 A N 3.509 126.323 122.820 -0.009 0.000 2.327 40 A HA 0.815 5.135 4.320 -0.000 0.000 0.255 40 A C -0.205 177.396 177.584 0.028 0.000 1.099 40 A CA -0.380 51.630 52.037 -0.044 0.000 0.801 40 A CB 0.210 19.161 19.000 -0.081 0.000 1.062 40 A HN 0.996 nan 8.150 nan 0.000 0.496 41 I N -0.365 120.212 120.570 0.011 0.000 2.656 41 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 41 I C 0.280 176.410 176.117 0.020 0.000 1.144 41 I CA -0.427 60.898 61.300 0.042 0.000 1.038 41 I CB 2.428 40.457 38.000 0.049 0.000 1.244 41 I HN 0.762 nan 8.210 nan 0.000 0.420 42 G N 6.820 115.625 108.800 0.008 0.000 2.416 42 G HA2 0.774 4.734 3.960 -0.000 0.000 0.324 42 G HA3 0.774 4.734 3.960 -0.000 0.000 0.324 42 G C -1.045 173.848 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.737 45.100 -0.007 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.033 122.620 120.570 0.029 0.000 2.466 43 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 43 I C -0.228 175.910 176.117 0.035 0.000 1.026 43 I CA -0.457 60.859 61.300 0.026 0.000 1.078 43 I CB 2.129 40.168 38.000 0.065 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.005 124.612 119.600 0.011 0.000 2.393 44 M HA 0.413 4.893 4.480 -0.000 0.000 0.299 44 M C -0.415 175.908 176.300 0.039 0.000 1.103 44 M CA -0.676 54.639 55.300 0.024 0.000 0.910 44 M CB 2.588 35.190 32.600 0.003 0.000 1.659 44 M HN 0.563 nan 8.290 nan 0.000 0.445 45 T N 2.118 116.702 114.554 0.051 0.000 2.824 45 T HA 0.840 5.190 4.350 -0.000 0.000 0.280 45 T C -0.874 173.868 174.700 0.070 0.000 0.995 45 T CA -0.640 61.496 62.100 0.061 0.000 1.009 45 T CB 0.790 69.692 68.868 0.057 0.000 0.955 45 T HN 0.624 nan 8.240 nan 0.000 0.452 46 L N 2.571 123.842 121.223 0.080 0.000 2.388 46 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 46 L C -0.254 176.683 176.870 0.112 0.000 0.998 46 L CA -0.931 53.976 54.840 0.113 0.000 0.817 46 L CB 2.858 44.978 42.059 0.103 0.000 1.338 46 L HN 0.728 nan 8.230 nan 0.000 0.414 47 T N 1.861 116.495 114.554 0.134 0.000 2.881 47 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 47 T C -2.712 172.027 174.700 0.065 0.000 1.000 47 T CA -1.164 60.982 62.100 0.076 0.000 0.978 47 T CB 2.324 71.209 68.868 0.028 0.000 0.997 47 T HN 0.289 nan 8.240 nan 0.000 0.443 48 P HA 0.226 nan 4.420 nan 0.000 0.279 48 P C 1.132 178.473 177.300 0.069 0.000 1.282 48 P CA -0.300 62.833 63.100 0.056 0.000 0.788 48 P CB 0.502 32.228 31.700 0.044 0.000 1.139 49 G N 0.189 109.017 108.800 0.048 0.000 2.448 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 49 G C 1.121 176.019 174.900 -0.004 0.000 1.127 49 G CA 0.594 45.714 45.100 0.033 0.000 0.766 49 G HN 0.447 nan 8.290 nan 0.000 0.552 50 E N 0.322 120.516 120.200 -0.011 0.000 2.409 50 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 50 E C 2.564 179.163 176.600 -0.001 0.000 1.024 50 E CA 0.845 57.225 56.400 -0.032 0.000 0.861 50 E CB -0.322 29.363 29.700 -0.025 0.000 0.788 50 E HN 0.319 nan 8.360 nan 0.000 0.521 51 T N 0.112 114.692 114.554 0.044 0.000 2.929 51 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 51 T C 1.896 176.591 174.700 -0.009 0.000 1.085 51 T CA 0.984 63.112 62.100 0.046 0.000 1.125 51 T CB -0.194 68.759 68.868 0.141 0.000 0.874 51 T HN 0.301 nan 8.240 nan 0.000 0.494 52 A N 1.560 124.378 122.820 -0.003 0.000 1.972 52 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 52 A C 2.255 179.820 177.584 -0.031 0.000 1.169 52 A CA 1.346 53.376 52.037 -0.012 0.000 0.635 52 A CB -0.638 18.368 19.000 0.010 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.754 118.824 119.600 -0.037 0.000 2.200 53 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 53 M C 1.961 178.232 176.300 -0.049 0.000 1.066 53 M CA 1.302 56.577 55.300 -0.041 0.000 1.127 53 M CB -0.482 32.091 32.600 -0.044 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.430 120.968 120.570 -0.053 0.000 2.202 54 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 54 I C 2.809 178.873 176.117 -0.088 0.000 1.091 54 I CA 1.174 62.432 61.300 -0.070 0.000 1.368 54 I CB -0.688 37.263 38.000 -0.082 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.186 123.949 122.820 -0.095 0.000 1.902 55 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 55 A C 2.452 179.987 177.584 -0.082 0.000 1.181 55 A CA 1.847 53.825 52.037 -0.097 0.000 0.623 55 A CB -1.460 17.486 19.000 -0.089 0.000 0.818 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 G N -0.004 108.754 108.800 -0.071 0.000 2.476 56 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 56 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 56 G C 1.315 176.168 174.900 -0.078 0.000 1.164 56 G CA 1.577 46.634 45.100 -0.072 0.000 0.768 56 G HN 0.576 nan 8.290 nan 0.000 0.560 57 D N 0.356 120.714 120.400 -0.071 0.000 2.092 57 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 57 D C 2.630 178.886 176.300 -0.074 0.000 0.994 57 D CA 0.898 54.856 54.000 -0.069 0.000 0.828 57 D CB -0.372 40.392 40.800 -0.060 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.135 121.312 121.223 -0.077 0.000 1.990 58 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 58 L C 2.708 179.533 176.870 -0.076 0.000 1.072 58 L CA 1.491 56.285 54.840 -0.076 0.000 0.755 58 L CB -0.851 41.157 42.059 -0.085 0.000 0.889 58 L HN 0.110 nan 8.230 nan 0.000 0.432 59 A N 0.077 122.848 122.820 -0.082 0.000 1.908 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 59 A C 2.266 179.794 177.584 -0.093 0.000 1.181 59 A CA 1.481 53.467 52.037 -0.085 0.000 0.627 59 A CB -0.759 18.187 19.000 -0.090 0.000 0.818 59 A HN 0.375 nan 8.150 nan 0.000 0.445 60 L N -0.971 120.188 121.223 -0.106 0.000 2.079 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 60 L C 2.417 179.228 176.870 -0.099 0.000 1.081 60 L CA 1.719 56.484 54.840 -0.124 0.000 0.752 60 L CB -0.363 41.615 42.059 -0.135 0.000 0.896 60 L HN 0.377 nan 8.230 nan 0.000 0.433 61 K N -0.573 119.779 120.400 -0.080 0.000 2.365 61 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 61 K C 2.001 178.567 176.600 -0.056 0.000 1.042 61 K CA 0.719 56.968 56.287 -0.064 0.000 0.987 61 K CB 0.118 32.584 32.500 -0.057 0.000 0.779 61 K HN 0.242 nan 8.250 nan 0.000 0.484 62 A N 1.085 123.869 122.820 -0.059 0.000 1.984 62 A HA 0.331 4.651 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 0.925 52.932 52.037 -0.050 0.000 0.673 62 A CB 0.202 19.170 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.131 121.658 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 63 A C -1.707 175.850 177.584 -0.045 0.000 1.139 63 A CA -0.233 51.778 52.037 -0.043 0.000 0.665 63 A CB 0.160 19.135 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.094 121.478 120.400 -0.027 0.000 2.558 64 D HA 0.411 5.051 4.640 -0.000 0.000 0.221 64 D C 0.010 176.313 176.300 0.005 0.000 1.143 64 D CA 0.419 54.415 54.000 -0.006 0.000 1.010 64 D CB -0.436 40.372 40.800 0.013 0.000 1.068 64 D HN 0.737 nan 8.370 nan 0.000 0.511 65 V N -0.291 119.601 119.914 -0.037 0.000 3.158 65 V HA 0.662 4.782 4.120 -0.000 0.000 0.315 65 V C -0.247 175.770 176.094 -0.129 0.000 1.148 65 V CA -0.815 61.437 62.300 -0.080 0.000 1.042 65 V CB 2.235 33.984 31.823 -0.123 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N 0.074 118.814 119.070 -0.551 0.000 2.821 66 H HA 0.556 5.112 4.556 0.000 0.000 0.373 66 H C -1.126 173.880 175.328 -0.537 0.000 1.165 66 H CA -0.725 54.965 56.048 -0.597 0.000 1.154 66 H CB 2.579 31.848 29.762 -0.822 0.000 1.765 66 H HN 0.592 nan 8.280 nan 0.000 0.549 67 I N 2.265 122.740 120.570 -0.159 0.000 2.347 67 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 67 I C 1.529 177.743 176.117 0.162 0.000 1.090 67 I CA 0.155 61.431 61.300 -0.040 0.000 1.314 67 I CB 0.984 38.968 38.000 -0.025 0.000 1.423 67 I HN 0.805 nan 8.210 nan 0.000 0.503 68 G N 7.517 116.446 108.800 0.215 0.000 2.433 68 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.216 68 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.216 68 G C 0.301 175.360 174.900 0.265 0.000 1.186 68 G CA 0.752 46.032 45.100 0.299 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.030 116.995 119.950 0.124 0.000 2.719 69 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 69 F C -1.568 174.272 175.800 0.067 0.000 1.138 69 F CA -1.581 56.471 58.000 0.087 0.000 0.943 69 F CB 1.470 40.516 39.000 0.078 0.000 1.304 69 F HN 0.048 nan 8.300 nan 0.000 0.445 70 L N 2.237 123.660 121.223 0.334 0.000 2.406 70 L HA 0.509 4.848 4.340 -0.000 0.000 0.272 70 L C -1.708 175.316 176.870 0.257 0.000 0.980 70 L CA -0.386 54.572 54.840 0.196 0.000 0.831 70 L CB 1.529 43.638 42.059 0.084 0.000 1.253 70 L HN 0.807 nan 8.230 nan 0.000 0.406 71 D N 4.408 124.961 120.400 0.254 0.000 2.464 71 D HA 0.189 4.829 4.640 -0.000 0.000 0.243 71 D C 0.889 177.251 176.300 0.104 0.000 1.104 71 D CA -0.478 53.667 54.000 0.243 0.000 0.883 71 D CB 1.095 42.078 40.800 0.304 0.000 1.050 71 D HN 0.646 nan 8.370 nan 0.000 0.524 72 R N 2.161 122.604 120.500 -0.095 0.000 2.323 72 R HA 0.039 4.379 4.340 -0.000 0.000 0.198 72 R C 0.346 176.419 176.300 -0.378 0.000 0.988 72 R CA 0.633 56.567 56.100 -0.277 0.000 1.041 72 R CB -0.228 29.825 30.300 -0.411 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.914 120.892 119.950 0.047 0.000 2.298 73 F HA 0.078 4.605 4.527 -0.000 0.000 0.282 73 F C 2.727 178.549 175.800 0.037 0.000 1.045 73 F CA 0.842 58.863 58.000 0.035 0.000 1.280 73 F CB -0.428 38.586 39.000 0.024 0.000 1.114 73 F HN 0.083 nan 8.300 nan 0.000 0.546 74 S N -0.345 115.508 115.700 0.256 0.000 2.461 74 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 74 S C 1.804 176.475 174.600 0.118 0.000 1.005 74 S CA 0.646 58.940 58.200 0.156 0.000 0.942 74 S CB -0.302 62.983 63.200 0.141 0.000 0.776 74 S HN 0.717 nan 8.310 nan 0.000 0.514 75 G N 0.806 109.673 108.800 0.113 0.000 2.132 75 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.234 75 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.234 75 G C 0.143 175.100 174.900 0.095 0.000 0.989 75 G CA -0.070 45.081 45.100 0.085 0.000 0.676 75 G HN 1.223 nan 8.290 nan 0.000 0.522 76 A N -0.503 122.400 122.820 0.138 0.000 2.340 76 A HA 0.852 5.172 4.320 -0.000 0.000 0.268 76 A C -0.177 177.476 177.584 0.116 0.000 1.100 76 A CA 0.276 52.407 52.037 0.157 0.000 0.803 76 A CB 1.259 20.425 19.000 0.277 0.000 1.043 76 A HN 1.668 nan 8.150 nan 0.000 0.488 77 L N 2.650 123.876 121.223 0.005 0.000 2.476 77 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 77 L C -1.412 175.304 176.870 -0.257 0.000 0.965 77 L CA -0.182 54.590 54.840 -0.113 0.000 0.845 77 L CB 2.115 44.134 42.059 -0.066 0.000 1.259 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.271 125.864 119.914 -0.536 0.000 2.409 78 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 78 V C 0.140 176.077 176.094 -0.262 0.000 1.020 78 V CA -0.428 61.582 62.300 -0.482 0.000 0.848 78 V CB 1.537 32.852 31.823 -0.846 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.303 123.799 120.570 -0.123 0.000 2.863 79 I HA 0.906 5.076 4.170 -0.000 0.000 0.311 79 I C -0.812 175.332 176.117 0.046 0.000 1.026 79 I CA -0.901 60.351 61.300 -0.080 0.000 1.077 79 I CB 2.230 40.157 38.000 -0.121 0.000 1.262 79 I HN 0.686 nan 8.210 nan 0.000 0.461 80 Y N 0.978 121.267 120.300 -0.019 0.000 2.655 80 Y HA 0.986 5.536 4.550 0.000 0.000 0.336 80 Y C -0.201 175.699 175.900 0.001 0.000 1.154 80 Y CA -0.412 57.678 58.100 -0.017 0.000 1.055 80 Y CB 1.198 39.648 38.460 -0.016 0.000 1.295 80 Y HN 1.110 nan 8.280 nan 0.000 0.465 81 G N 0.286 109.184 108.800 0.163 0.000 2.339 81 G HA2 0.381 4.341 3.960 -0.000 0.000 0.275 81 G HA3 0.381 4.341 3.960 -0.000 0.000 0.275 81 G C -1.148 173.777 174.900 0.041 0.000 1.323 81 G CA -0.562 44.577 45.100 0.065 0.000 0.927 81 G HN 1.402 nan 8.290 nan 0.000 0.486 82 S N -0.585 115.122 115.700 0.011 0.000 2.573 82 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 82 S C 1.640 176.225 174.600 -0.024 0.000 1.346 82 S CA 0.329 58.527 58.200 -0.004 0.000 1.034 82 S CB 1.457 64.655 63.200 -0.003 0.000 0.879 82 S HN 1.475 nan 8.310 nan 0.000 0.528 83 V N 3.224 123.113 119.914 -0.043 0.000 2.392 83 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 83 V C 2.701 178.769 176.094 -0.044 0.000 1.059 83 V CA 2.398 64.661 62.300 -0.063 0.000 1.051 83 V CB -1.791 29.985 31.823 -0.078 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.676 108.106 108.800 -0.029 0.000 2.402 84 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 84 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 84 G C 1.771 176.654 174.900 -0.028 0.000 1.162 84 G CA 0.948 46.033 45.100 -0.025 0.000 0.777 84 G HN 0.602 nan 8.290 nan 0.000 0.539 85 A N 0.187 122.992 122.820 -0.025 0.000 1.877 85 A HA 0.083 4.402 4.320 -0.000 0.000 0.216 85 A C 2.592 180.153 177.584 -0.039 0.000 1.186 85 A CA 1.808 53.827 52.037 -0.029 0.000 0.620 85 A CB -0.697 18.290 19.000 -0.023 0.000 0.822 85 A HN 0.244 nan 8.150 nan 0.000 0.443 86 V N 0.071 119.961 119.914 -0.040 0.000 2.407 86 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 86 V C 2.519 178.584 176.094 -0.049 0.000 1.055 86 V CA 2.312 64.584 62.300 -0.046 0.000 1.049 86 V CB -0.672 31.128 31.823 -0.038 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.057 120.228 120.200 -0.048 0.000 2.077 87 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 87 E C 2.188 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.607 57.977 56.400 -0.050 0.000 0.800 87 E CB 0.027 29.698 29.700 -0.048 0.000 0.746 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.533 120.709 120.200 -0.039 0.000 2.047 88 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 88 E C 1.797 178.372 176.600 -0.042 0.000 0.987 88 E CA 1.492 57.870 56.400 -0.036 0.000 0.799 88 E CB -0.372 29.309 29.700 -0.032 0.000 0.752 88 E HN 0.294 nan 8.360 nan 0.000 0.449 89 A N 0.946 123.738 122.820 -0.047 0.000 1.892 89 A HA -0.194 4.126 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 1.776 53.780 52.037 -0.055 0.000 0.631 89 A CB -0.960 18.001 19.000 -0.065 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.524 120.669 121.223 -0.050 0.000 1.994 90 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 90 L C 3.035 179.881 176.870 -0.040 0.000 1.071 90 L CA 1.735 56.548 54.840 -0.044 0.000 0.745 90 L CB -0.617 41.417 42.059 -0.042 0.000 0.892 90 L HN 0.593 nan 8.230 nan 0.000 0.431 91 S N -0.711 114.966 115.700 -0.038 0.000 2.365 91 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.432 59.613 58.200 -0.032 0.000 1.033 91 S CB -0.189 62.993 63.200 -0.030 0.000 0.887 91 S HN 0.377 nan 8.310 nan 0.000 0.447 92 Q N 0.463 120.240 119.800 -0.038 0.000 2.084 92 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 92 Q C 2.493 178.463 176.000 -0.051 0.000 0.978 92 Q CA 2.026 57.804 55.803 -0.041 0.000 0.844 92 Q CB -1.446 27.266 28.738 -0.043 0.000 0.898 92 Q HN 0.666 nan 8.270 nan 0.000 0.426 93 T N 1.019 115.539 114.554 -0.057 0.000 2.821 93 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 93 T C 2.128 176.781 174.700 -0.079 0.000 1.046 93 T CA 1.208 63.265 62.100 -0.073 0.000 1.139 93 T CB -0.188 68.636 68.868 -0.074 0.000 0.871 93 T HN 0.031 nan 8.240 nan 0.000 0.454 94 V N 2.394 122.275 119.914 -0.056 0.000 2.261 94 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 94 V C 2.818 178.887 176.094 -0.042 0.000 1.047 94 V CA 2.084 64.357 62.300 -0.044 0.000 1.015 94 V CB -1.051 30.761 31.823 -0.018 0.000 0.642 94 V HN 0.618 nan 8.190 nan 0.000 0.446 95 S N 1.080 116.759 115.700 -0.034 0.000 2.382 95 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 95 S C 2.125 176.703 174.600 -0.038 0.000 1.027 95 S CA 1.327 59.511 58.200 -0.026 0.000 0.991 95 S CB -1.104 62.083 63.200 -0.022 0.000 0.823 95 S HN 0.569 nan 8.310 nan 0.000 0.469 96 G N 1.907 110.674 108.800 -0.056 0.000 2.422 96 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 96 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 96 G C 1.421 176.262 174.900 -0.098 0.000 1.146 96 G CA 0.860 45.919 45.100 -0.068 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.518 121.652 121.223 -0.148 0.000 2.072 97 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 97 L C 3.128 179.929 176.870 -0.115 0.000 1.079 97 L CA 0.921 55.596 54.840 -0.274 0.000 0.752 97 L CB -0.521 41.248 42.059 -0.484 0.000 0.906 97 L HN 0.309 nan 8.230 nan 0.000 0.436 98 G N -0.563 108.226 108.800 -0.018 0.000 2.443 98 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 98 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 98 G C 1.749 176.674 174.900 0.041 0.000 1.131 98 G CA 0.374 45.511 45.100 0.061 0.000 0.775 98 G HN 0.216 nan 8.290 nan 0.000 0.547 99 R N -0.289 120.215 120.500 0.005 0.000 2.051 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.225 99 R C 2.530 178.834 176.300 0.007 0.000 1.155 99 R CA 0.639 56.741 56.100 0.003 0.000 0.945 99 R CB -0.360 29.933 30.300 -0.011 0.000 0.840 99 R HN 0.323 nan 8.270 nan 0.000 0.432 100 L N 0.383 121.599 121.223 -0.011 0.000 2.093 100 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 100 L C 1.610 178.495 176.870 0.024 0.000 1.085 100 L CA 1.089 55.925 54.840 -0.007 0.000 0.755 100 L CB -0.010 42.029 42.059 -0.034 0.000 0.904 100 L HN 0.275 nan 8.230 nan 0.000 0.435 101 L N -1.698 119.558 121.223 0.054 0.000 2.966 101 L HA 0.204 4.544 4.340 -0.000 0.000 0.262 101 L C 0.320 177.337 176.870 0.245 0.000 1.165 101 L CA -0.180 54.758 54.840 0.164 0.000 0.978 101 L CB 0.225 42.419 42.059 0.224 0.000 1.337 101 L HN 0.161 nan 8.230 nan 0.000 0.563 102 N N 0.383 119.184 118.700 0.169 0.000 2.738 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 102 N C -0.372 175.250 175.510 0.187 0.000 1.047 102 N CA 0.524 53.656 53.050 0.137 0.000 0.707 102 N CB -1.455 37.077 38.487 0.075 0.000 0.937 102 N HN 0.365 nan 8.380 nan 0.000 0.545 103 Y N -0.132 120.168 120.300 0.000 0.000 2.357 103 Y HA 0.117 4.667 4.550 -0.000 0.000 0.340 103 Y C 1.555 177.457 175.900 0.003 0.000 1.260 103 Y CA -0.069 58.032 58.100 0.002 0.000 1.425 103 Y CB 0.684 39.145 38.460 0.001 0.000 1.326 103 Y HN 0.025 nan 8.280 nan 0.000 0.580 104 T N 4.556 119.156 114.554 0.077 0.000 2.814 104 T HA 0.303 4.653 4.350 -0.000 0.000 0.297 104 T C -0.406 174.356 174.700 0.105 0.000 0.956 104 T CA -0.400 61.736 62.100 0.059 0.000 1.123 104 T CB -0.092 68.781 68.868 0.009 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.155 124.427 121.223 0.081 0.000 2.335 105 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 105 L C 0.582 177.483 176.870 0.052 0.000 1.016 105 L CA -0.698 54.187 54.840 0.075 0.000 0.805 105 L CB 1.009 43.102 42.059 0.058 0.000 1.311 105 L HN 0.842 nan 8.230 nan 0.000 0.456 106 C N -3.015 116.312 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 -0.000 0.000 0.351 106 C C -0.611 174.397 174.990 0.030 0.000 1.520 106 C CA -0.888 58.153 59.018 0.038 0.000 1.474 106 C CB 1.615 29.381 27.740 0.044 0.000 2.019 106 C HN 0.705 nan 8.230 nan 0.000 0.446 107 E N 0.970 121.187 120.200 0.029 0.000 2.313 107 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 107 E C -0.492 176.122 176.600 0.023 0.000 1.038 107 E CA -0.187 56.226 56.400 0.022 0.000 0.863 107 E CB 1.363 31.076 29.700 0.022 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 1.946 121.551 119.600 0.007 0.000 2.233 108 M HA 0.131 4.611 4.480 -0.000 0.000 0.350 108 M C -0.348 175.941 176.300 -0.018 0.000 1.176 108 M CA 0.207 55.504 55.300 -0.006 0.000 1.150 108 M CB 0.514 33.099 32.600 -0.025 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.054 116.581 114.554 -0.046 0.000 2.901 109 T HA 0.778 5.128 4.350 -0.000 0.000 0.293 109 T C -1.366 173.086 174.700 -0.414 0.000 1.084 109 T CA -1.147 60.897 62.100 -0.092 0.000 1.008 109 T CB 1.902 70.855 68.868 0.141 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.283 120.438 120.400 -0.409 0.000 2.546 110 K HA 0.659 4.979 4.320 -0.000 0.000 0.264 110 K C -1.603 174.874 176.600 -0.205 0.000 0.937 110 K CA -0.857 55.159 56.287 -0.452 0.000 0.833 110 K CB 2.136 34.512 32.500 -0.206 0.000 1.378 110 K HN 0.544 nan 8.250 nan 0.000 0.432 111 S N 1.873 117.513 115.700 -0.100 0.000 2.519 111 S HA 0.640 5.110 4.470 -0.000 0.000 0.309 111 S C -0.595 174.039 174.600 0.056 0.000 1.100 111 S CA -0.805 57.446 58.200 0.084 0.000 1.059 111 S CB 0.680 64.022 63.200 0.236 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.288 123.557 121.223 0.076 0.000 2.371 112 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 112 L C -0.199 176.753 176.870 0.136 0.000 1.006 112 L CA -0.882 54.033 54.840 0.124 0.000 0.818 112 L CB 1.425 43.541 42.059 0.094 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.200 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 0.061 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