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 1l6l_1_T DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.600 176.600 -0.000 0.000 0.000 4 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 5 P HA 0.149 nan 4.420 nan 0.000 0.261 5 P C 0.135 177.435 177.300 0.001 0.000 1.268 5 P CA 0.219 63.319 63.100 0.000 0.000 0.833 5 P CB 0.332 32.032 31.700 -0.000 0.000 1.231 6 C N -0.275 119.025 119.300 -0.000 0.000 3.430 6 C HA 0.518 4.979 4.460 0.000 0.000 0.268 6 C C 0.293 175.282 174.990 -0.002 0.000 1.101 6 C CA -0.146 58.871 59.018 -0.001 0.000 1.286 6 C CB -0.719 27.018 27.740 -0.004 0.000 1.795 6 C HN 0.130 nan 8.230 nan 0.000 0.569 7 V N 2.691 122.606 119.914 0.002 0.000 3.320 7 V HA 0.147 4.267 4.120 0.000 0.000 0.212 7 V C 1.484 177.584 176.094 0.009 0.000 1.635 7 V CA 0.848 63.150 62.300 0.003 0.000 1.018 7 V CB -0.095 31.728 31.823 0.000 0.000 1.035 7 V HN 0.536 nan 8.190 nan 0.000 0.480 8 E N 1.537 121.743 120.200 0.009 0.000 2.150 8 E HA -0.109 4.241 4.350 0.000 0.000 0.193 8 E C 2.195 178.808 176.600 0.021 0.000 0.985 8 E CA 1.673 58.080 56.400 0.012 0.000 0.814 8 E CB -0.321 29.383 29.700 0.006 0.000 0.752 8 E HN 0.850 nan 8.360 nan 0.000 0.466 9 S N 0.911 116.623 115.700 0.021 0.000 2.402 9 S HA -0.067 4.403 4.470 0.000 0.000 0.229 9 S C 2.207 176.834 174.600 0.045 0.000 1.021 9 S CA 0.630 58.848 58.200 0.030 0.000 0.974 9 S CB -0.544 62.669 63.200 0.022 0.000 0.800 9 S HN 0.165 nan 8.310 nan 0.000 0.484 10 L N 1.108 122.354 121.223 0.039 0.000 2.156 10 L HA -0.006 4.334 4.340 0.000 0.000 0.208 10 L C 2.623 179.557 176.870 0.107 0.000 1.095 10 L CA 0.649 55.520 54.840 0.050 0.000 0.770 10 L CB -0.701 41.364 42.059 0.010 0.000 0.914 10 L HN 0.232 nan 8.230 nan 0.000 0.439 11 V N -0.091 119.878 119.914 0.091 0.000 2.295 11 V HA -0.265 3.855 4.120 0.000 0.000 0.246 11 V C 2.704 178.884 176.094 0.143 0.000 1.049 11 V CA 2.077 64.445 62.300 0.115 0.000 1.024 11 V CB -0.695 31.157 31.823 0.048 0.000 0.648 11 V HN 0.619 nan 8.190 nan 0.000 0.447 12 S N 0.008 115.773 115.700 0.108 0.000 2.368 12 S HA -0.260 4.210 4.470 0.000 0.000 0.224 12 S C 1.930 176.635 174.600 0.175 0.000 1.029 12 S CA 1.405 59.682 58.200 0.127 0.000 0.988 12 S CB -0.510 62.738 63.200 0.080 0.000 0.838 12 S HN 0.672 nan 8.310 nan 0.000 0.462 13 Q N -0.265 119.624 119.800 0.150 0.000 2.119 13 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 13 Q C 1.964 178.090 176.000 0.211 0.000 0.972 13 Q CA 1.562 57.453 55.803 0.147 0.000 0.847 13 Q CB -0.341 28.462 28.738 0.109 0.000 0.903 13 Q HN 0.808 nan 8.270 nan 0.000 0.433 14 Y N -0.292 120.058 120.300 0.083 0.000 2.314 14 Y HA -0.238 4.313 4.550 0.000 0.000 0.293 14 Y C 1.973 177.941 175.900 0.113 0.000 1.129 14 Y CA 0.465 58.611 58.100 0.077 0.000 1.201 14 Y CB 0.112 38.612 38.460 0.067 0.000 0.999 14 Y HN 0.094 nan 8.280 nan 0.000 0.541 15 F N 1.478 121.417 119.950 -0.019 0.000 2.216 15 F HA -0.232 4.295 4.527 0.000 0.000 0.300 15 F C 2.129 177.882 175.800 -0.078 0.000 1.085 15 F CA 1.701 59.640 58.000 -0.102 0.000 1.326 15 F CB -0.437 38.542 39.000 -0.035 0.000 1.027 15 F HN 0.129 nan 8.300 nan 0.000 0.497 16 Q N -0.804 118.972 119.800 -0.040 0.000 2.079 16 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 16 Q C 2.058 177.977 176.000 -0.134 0.000 0.974 16 Q CA 2.097 57.837 55.803 -0.106 0.000 0.840 16 Q CB -0.535 28.212 28.738 0.014 0.000 0.898 16 Q HN 0.325 nan 8.270 nan 0.000 0.430 17 T N 0.636 115.146 114.554 -0.075 0.000 2.833 17 T HA -0.101 4.249 4.350 0.000 0.000 0.269 17 T C 2.027 176.653 174.700 -0.123 0.000 1.054 17 T CA 1.086 63.159 62.100 -0.045 0.000 1.135 17 T CB -0.160 68.745 68.868 0.062 0.000 0.869 17 T HN 0.047 nan 8.240 nan 0.000 0.466 18 V N 1.754 121.499 119.914 -0.282 0.000 2.343 18 V HA -0.180 3.940 4.120 0.000 0.000 0.247 18 V C 2.771 178.737 176.094 -0.213 0.000 1.051 18 V CA 2.015 64.136 62.300 -0.298 0.000 1.036 18 V CB -1.147 30.425 31.823 -0.419 0.000 0.654 18 V HN 0.521 nan 8.190 nan 0.000 0.451 19 T N -0.591 113.771 114.554 -0.320 0.000 2.821 19 T HA -0.158 4.192 4.350 0.000 0.000 0.267 19 T C 1.614 176.246 174.700 -0.114 0.000 1.046 19 T CA 1.440 63.393 62.100 -0.245 0.000 1.139 19 T CB -0.337 68.343 68.868 -0.314 0.000 0.871 19 T HN 0.478 nan 8.240 nan 0.000 0.454 20 D N 0.287 120.639 120.400 -0.081 0.000 2.144 20 D HA -0.076 4.564 4.640 0.000 0.000 0.199 20 D C 1.696 178.000 176.300 0.006 0.000 0.984 20 D CA 0.895 54.876 54.000 -0.031 0.000 0.834 20 D CB -0.345 40.449 40.800 -0.010 0.000 0.955 20 D HN 0.426 nan 8.370 nan 0.000 0.465 21 Y N 1.619 121.868 120.300 -0.085 0.000 2.224 21 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 21 Y C 2.335 178.199 175.900 -0.060 0.000 1.146 21 Y CA 1.834 59.896 58.100 -0.063 0.000 1.182 21 Y CB -0.375 38.045 38.460 -0.066 0.000 0.983 21 Y HN -0.050 nan 8.280 nan 0.000 0.524 22 G N -0.219 108.573 108.800 -0.014 0.000 2.443 22 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 22 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 22 G C 1.610 176.439 174.900 -0.118 0.000 1.131 22 G CA 0.664 45.718 45.100 -0.076 0.000 0.775 22 G HN 0.380 nan 8.290 nan 0.000 0.547 23 K N 0.503 120.841 120.400 -0.104 0.000 2.103 23 K HA -0.008 4.312 4.320 0.000 0.000 0.204 23 K C 1.940 178.471 176.600 -0.115 0.000 1.052 23 K CA 1.097 57.329 56.287 -0.090 0.000 0.945 23 K CB -0.031 32.429 32.500 -0.066 0.000 0.722 23 K HN 0.184 nan 8.250 nan 0.000 0.443 24 D N 1.184 121.486 120.400 -0.164 0.000 2.117 24 D HA -0.138 4.502 4.640 0.000 0.000 0.197 24 D C 1.939 178.123 176.300 -0.194 0.000 0.987 24 D CA 1.125 55.018 54.000 -0.179 0.000 0.829 24 D CB 0.037 40.696 40.800 -0.235 0.000 0.961 24 D HN 0.175 nan 8.370 nan 0.000 0.460 25 L N 0.356 121.425 121.223 -0.256 0.000 2.179 25 L HA -0.005 4.335 4.340 0.000 0.000 0.208 25 L C 2.606 179.405 176.870 -0.119 0.000 1.096 25 L CA 0.288 55.008 54.840 -0.200 0.000 0.779 25 L CB -0.283 41.638 42.059 -0.231 0.000 0.922 25 L HN -0.003 nan 8.230 nan 0.000 0.443 26 M N 0.175 119.712 119.600 -0.106 0.000 2.213 26 M HA -0.217 4.263 4.480 0.000 0.000 0.263 26 M C 1.969 178.235 176.300 -0.058 0.000 1.062 26 M CA 1.722 56.980 55.300 -0.069 0.000 1.105 26 M CB 0.006 32.569 32.600 -0.061 0.000 1.385 26 M HN 0.225 nan 8.290 nan 0.000 0.417 27 E N 0.147 120.308 120.200 -0.065 0.000 2.106 27 E HA -0.189 4.161 4.350 0.000 0.000 0.192 27 E C 1.430 178.003 176.600 -0.045 0.000 0.984 27 E CA 1.090 57.459 56.400 -0.051 0.000 0.806 27 E CB -0.048 29.620 29.700 -0.053 0.000 0.750 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 K N 0.467 120.835 120.400 -0.054 0.000 2.487 28 K HA 0.032 4.352 4.320 0.000 0.000 0.192 28 K C 1.485 178.063 176.600 -0.036 0.000 1.027 28 K CA 0.107 56.368 56.287 -0.044 0.000 1.054 28 K CB 0.625 33.095 32.500 -0.051 0.000 0.824 28 K HN -0.012 nan 8.250 nan 0.000 0.510 29 V N 0.666 120.559 119.914 -0.036 0.000 2.690 29 V HA -0.066 4.054 4.120 0.000 0.000 0.240 29 V C 1.666 177.748 176.094 -0.021 0.000 1.078 29 V CA 1.041 63.324 62.300 -0.028 0.000 1.102 29 V CB 0.006 31.812 31.823 -0.030 0.000 0.800 29 V HN 0.153 nan 8.190 nan 0.000 0.479 30 K N 1.185 121.572 120.400 -0.022 0.000 2.305 30 K HA -0.030 4.290 4.320 0.000 0.000 0.199 30 K C 2.312 178.903 176.600 -0.014 0.000 1.047 30 K CA 1.289 57.566 56.287 -0.016 0.000 0.976 30 K CB -0.106 32.383 32.500 -0.017 0.000 0.765 30 K HN 0.589 nan 8.250 nan 0.000 0.474 31 S N 1.682 117.372 115.700 -0.017 0.000 2.357 31 S HA -0.027 4.443 4.470 0.000 0.000 0.221 31 S C -0.676 173.919 174.600 -0.010 0.000 1.031 31 S CA 0.507 58.698 58.200 -0.014 0.000 0.982 31 S CB -1.303 61.886 63.200 -0.018 0.000 0.853 31 S HN 0.089 nan 8.310 nan 0.000 0.458 32 P HA -0.033 nan 4.420 nan 0.000 0.223 32 P C 0.762 178.061 177.300 -0.001 0.000 1.151 32 P CA 0.990 64.086 63.100 -0.006 0.000 0.787 32 P CB -0.184 31.511 31.700 -0.008 0.000 0.788 33 E N -0.240 119.959 120.200 -0.002 0.000 2.478 33 E HA -0.032 4.318 4.350 0.000 0.000 0.198 33 E C 0.896 177.500 176.600 0.007 0.000 1.046 33 E CA 0.618 57.019 56.400 0.002 0.000 0.870 33 E CB -0.168 29.531 29.700 -0.001 0.000 0.818 33 E HN 0.335 nan 8.360 nan 0.000 0.527 34 L N -3.025 118.202 121.223 0.007 0.000 3.826 34 L HA 0.246 4.586 4.340 0.000 0.000 0.362 34 L C 0.132 177.009 176.870 0.011 0.000 1.235 34 L CA -0.318 54.530 54.840 0.012 0.000 1.207 34 L CB -0.404 41.661 42.059 0.010 0.000 1.518 34 L HN -0.205 nan 8.230 nan 0.000 0.628 35 Q N 1.674 121.477 119.800 0.005 0.000 2.421 35 Q HA 0.542 4.882 4.340 0.000 0.000 0.255 35 Q C 0.553 176.554 176.000 0.001 0.000 1.013 35 Q CA 0.462 56.264 55.803 -0.001 0.000 0.895 35 Q CB 1.422 30.157 28.738 -0.005 0.000 1.271 35 Q HN 0.495 nan 8.270 nan 0.000 0.460 36 A N 3.733 126.544 122.820 -0.014 0.000 3.074 36 A HA 0.031 4.351 4.320 0.000 0.000 0.251 36 A C 0.891 178.461 177.584 -0.024 0.000 1.695 36 A CA 0.005 52.023 52.037 -0.032 0.000 1.343 36 A CB -0.450 18.506 19.000 -0.073 0.000 1.078 36 A HN 0.997 nan 8.150 nan 0.000 0.644 37 E N 0.801 121.001 120.200 -0.001 0.000 2.028 37 E HA -0.092 4.258 4.350 0.000 0.000 0.190 37 E C 1.679 178.292 176.600 0.022 0.000 0.984 37 E CA 1.303 57.708 56.400 0.007 0.000 0.800 37 E CB 0.014 29.718 29.700 0.007 0.000 0.758 37 E HN 0.620 nan 8.360 nan 0.000 0.448 38 A N 0.058 122.899 122.820 0.035 0.000 2.229 38 A HA 0.134 4.454 4.320 0.000 0.000 0.211 38 A C 1.698 179.344 177.584 0.103 0.000 1.193 38 A CA -0.068 52.008 52.037 0.066 0.000 0.879 38 A CB 0.152 19.188 19.000 0.060 0.000 0.911 38 A HN 0.050 nan 8.150 nan 0.000 0.492 39 K N 0.947 121.373 120.400 0.042 0.000 2.148 39 K HA -0.096 4.224 4.320 0.000 0.000 0.204 39 K C 2.138 178.364 176.600 -0.623 0.000 1.050 39 K CA 1.535 57.766 56.287 -0.094 0.000 0.942 39 K CB -0.132 32.378 32.500 0.016 0.000 0.724 39 K HN 0.579 nan 8.250 nan 0.000 0.446 40 S N 0.082 115.606 115.700 -0.294 0.000 2.428 40 S HA -0.160 4.310 4.470 0.000 0.000 0.230 40 S C 1.941 176.392 174.600 -0.248 0.000 1.014 40 S CA 0.502 58.529 58.200 -0.290 0.000 0.957 40 S CB -0.460 62.661 63.200 -0.131 0.000 0.784 40 S HN 0.325 nan 8.310 nan 0.000 0.499 41 Y N 2.555 122.724 120.300 -0.219 0.000 2.242 41 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 41 Y C 1.936 177.808 175.900 -0.047 0.000 1.137 41 Y CA 1.652 59.695 58.100 -0.095 0.000 1.181 41 Y CB -0.463 37.989 38.460 -0.013 0.000 0.989 41 Y HN 0.458 nan 8.280 nan 0.000 0.527 42 F N -0.994 119.048 119.950 0.153 0.000 2.604 42 F HA 0.047 4.574 4.527 0.000 0.000 0.298 42 F C 1.548 177.354 175.800 0.010 0.000 1.131 42 F CA 0.830 58.880 58.000 0.084 0.000 1.457 42 F CB -0.523 38.523 39.000 0.077 0.000 1.095 42 F HN -0.016 nan 8.300 nan 0.000 0.574 43 E N 1.088 121.119 120.200 -0.282 0.000 2.190 43 E HA -0.043 4.307 4.350 0.000 0.000 0.191 43 E C 1.818 178.337 176.600 -0.135 0.000 0.978 43 E CA 0.455 56.746 56.400 -0.181 0.000 0.839 43 E CB -0.033 29.474 29.700 -0.322 0.000 0.787 43 E HN 0.465 nan 8.360 nan 0.000 0.473 44 K N 0.910 121.182 120.400 -0.215 0.000 2.217 44 K HA -0.069 4.251 4.320 0.000 0.000 0.202 44 K C 2.375 178.842 176.600 -0.221 0.000 1.051 44 K CA 1.303 57.440 56.287 -0.250 0.000 0.952 44 K CB 0.005 32.261 32.500 -0.407 0.000 0.736 44 K HN 0.040 nan 8.250 nan 0.000 0.453 45 S N 1.439 117.032 115.700 -0.178 0.000 2.402 45 S HA -0.130 4.340 4.470 0.000 0.000 0.229 45 S C 1.725 176.306 174.600 -0.032 0.000 1.021 45 S CA 0.936 59.085 58.200 -0.084 0.000 0.974 45 S CB -0.114 63.102 63.200 0.028 0.000 0.800 45 S HN 0.224 nan 8.310 nan 0.000 0.484 46 K N 1.193 121.587 120.400 -0.011 0.000 2.217 46 K HA 0.053 4.373 4.320 0.000 0.000 0.202 46 K C 1.675 178.261 176.600 -0.023 0.000 1.051 46 K CA 1.186 57.474 56.287 0.003 0.000 0.952 46 K CB -0.116 32.401 32.500 0.028 0.000 0.736 46 K HN 0.547 nan 8.250 nan 0.000 0.453 47 E N 0.599 120.769 120.200 -0.051 0.000 2.463 47 E HA -0.069 4.281 4.350 0.000 0.000 0.191 47 E C 1.178 177.744 176.600 -0.058 0.000 1.083 47 E CA 0.296 56.662 56.400 -0.057 0.000 0.872 47 E CB 0.293 29.948 29.700 -0.077 0.000 0.966 47 E HN 0.341 nan 8.360 nan 0.000 0.491 48 Q N -0.641 119.127 119.800 -0.053 0.000 2.580 48 Q HA 0.144 4.484 4.340 0.000 0.000 0.239 48 Q C 2.051 178.037 176.000 -0.024 0.000 0.873 48 Q CA -0.030 55.746 55.803 -0.044 0.000 0.951 48 Q CB 0.388 29.092 28.738 -0.056 0.000 1.172 48 Q HN 0.191 nan 8.270 nan 0.000 0.616 49 L N 0.503 121.716 121.223 -0.016 0.000 2.044 49 L HA -0.105 4.235 4.340 0.000 0.000 0.205 49 L C 2.281 179.147 176.870 -0.006 0.000 1.075 49 L CA 1.367 56.204 54.840 -0.005 0.000 0.747 49 L CB -0.580 41.481 42.059 0.003 0.000 0.903 49 L HN 0.243 nan 8.230 nan 0.000 0.435 50 T N -0.038 114.512 114.554 -0.008 0.000 2.674 50 T HA -0.095 4.255 4.350 0.000 0.000 0.265 50 T C -0.449 174.244 174.700 -0.013 0.000 1.039 50 T CA 1.361 63.456 62.100 -0.008 0.000 1.150 50 T CB -1.128 67.736 68.868 -0.007 0.000 0.864 50 T HN 0.200 nan 8.240 nan 0.000 0.427 51 P HA -0.038 nan 4.420 nan 0.000 0.216 51 P C 1.644 178.933 177.300 -0.019 0.000 1.150 51 P CA 0.796 63.884 63.100 -0.020 0.000 0.837 51 P CB -0.341 31.344 31.700 -0.025 0.000 0.786 52 L N -4.062 117.152 121.223 -0.015 0.000 2.201 52 L HA -0.045 4.295 4.340 0.000 0.000 0.212 52 L C 1.951 178.816 176.870 -0.009 0.000 1.105 52 L CA 1.899 56.733 54.840 -0.011 0.000 0.775 52 L CB -1.521 40.534 42.059 -0.007 0.000 0.913 52 L HN -0.128 nan 8.230 nan 0.000 0.440 53 I N 0.054 120.619 120.570 -0.009 0.000 2.333 53 I HA -0.073 4.097 4.170 0.000 0.000 0.246 53 I C 2.092 178.201 176.117 -0.012 0.000 1.106 53 I CA 0.982 62.278 61.300 -0.007 0.000 1.411 53 I CB -0.783 37.215 38.000 -0.004 0.000 1.082 53 I HN 0.286 nan 8.210 nan 0.000 0.420 54 K N 0.896 121.287 120.400 -0.016 0.000 2.486 54 K HA -0.061 4.259 4.320 0.000 0.000 0.194 54 K C 1.827 178.408 176.600 -0.031 0.000 1.033 54 K CA 0.397 56.671 56.287 -0.021 0.000 1.004 54 K CB -0.250 32.239 32.500 -0.019 0.000 0.798 54 K HN 0.150 nan 8.250 nan 0.000 0.495 55 K N 0.316 120.698 120.400 -0.030 0.000 2.211 55 K HA -0.021 4.299 4.320 0.000 0.000 0.203 55 K C 1.654 178.219 176.600 -0.058 0.000 1.050 55 K CA 1.011 57.274 56.287 -0.040 0.000 0.945 55 K CB -0.005 32.477 32.500 -0.029 0.000 0.732 55 K HN 0.134 nan 8.250 nan 0.000 0.451 56 A N 0.503 123.295 122.820 -0.046 0.000 2.172 56 A HA -0.024 4.296 4.320 0.000 0.000 0.216 56 A C 2.095 179.630 177.584 -0.081 0.000 1.154 56 A CA 1.403 53.406 52.037 -0.057 0.000 0.701 56 A CB -0.690 18.296 19.000 -0.023 0.000 0.789 56 A HN 0.509 nan 8.150 nan 0.000 0.465 57 G N -1.450 107.310 108.800 -0.067 0.000 2.422 57 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 57 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 57 G C 1.477 176.319 174.900 -0.097 0.000 1.140 57 G CA 1.563 46.624 45.100 -0.065 0.000 0.775 57 G HN 0.476 nan 8.290 nan 0.000 0.545 58 T N -0.859 113.621 114.554 -0.122 0.000 3.086 58 T HA 0.243 4.593 4.350 0.000 0.000 0.250 58 T C 1.766 176.292 174.700 -0.291 0.000 1.074 58 T CA 0.655 62.661 62.100 -0.156 0.000 0.988 58 T CB 0.130 68.929 68.868 -0.114 0.000 0.988 58 T HN 0.453 nan 8.240 nan 0.000 0.530 59 E N 0.225 120.213 120.200 -0.353 0.000 2.101 59 E HA 0.238 4.588 4.350 0.000 0.000 0.194 59 E C 2.037 178.122 176.600 -0.860 0.000 0.950 59 E CA 0.085 56.061 56.400 -0.707 0.000 0.917 59 E CB -0.026 29.453 29.700 -0.368 0.000 0.963 59 E HN 0.272 nan 8.360 nan 0.000 0.476 60 L N 1.478 122.513 121.223 -0.313 0.000 2.012 60 L HA -0.194 4.146 4.340 0.000 0.000 0.210 60 L C 2.565 179.413 176.870 -0.037 0.000 1.073 60 L CA 0.933 55.734 54.840 -0.065 0.000 0.748 60 L CB -0.635 41.431 42.059 0.011 0.000 0.891 60 L HN 0.055 nan 8.230 nan 0.000 0.431 61 V N 0.143 120.009 119.914 -0.080 0.000 2.343 61 V HA -0.266 3.854 4.120 0.000 0.000 0.247 61 V C 2.103 178.196 176.094 -0.002 0.000 1.051 61 V CA 2.098 64.385 62.300 -0.023 0.000 1.036 61 V CB -0.789 31.013 31.823 -0.036 0.000 0.654 61 V HN 0.478 nan 8.190 nan 0.000 0.451 62 N N -0.021 118.611 118.700 -0.113 0.000 2.244 62 N HA -0.041 4.699 4.740 0.000 0.000 0.183 62 N C 1.632 177.256 175.510 0.189 0.000 1.016 62 N CA 1.332 54.351 53.050 -0.051 0.000 0.866 62 N CB -0.403 37.955 38.487 -0.215 0.000 0.980 62 N HN 0.548 nan 8.380 nan 0.000 0.430 63 F N 0.074 120.109 119.950 0.142 0.000 2.325 63 F HA 0.079 4.606 4.527 0.000 0.000 0.299 63 F C 1.718 177.753 175.800 0.393 0.000 1.090 63 F CA 0.143 58.312 58.000 0.283 0.000 1.392 63 F CB 0.081 39.159 39.000 0.129 0.000 1.053 63 F HN -0.002 nan 8.300 nan 0.000 0.521 64 L N -1.352 120.107 121.223 0.393 0.000 2.202 64 L HA -0.108 4.232 4.340 0.000 0.000 0.205 64 L C 2.594 179.622 176.870 0.263 0.000 1.083 64 L CA 0.631 55.645 54.840 0.290 0.000 0.790 64 L CB -0.524 41.644 42.059 0.181 0.000 0.942 64 L HN 0.034 nan 8.230 nan 0.000 0.452 65 S N -0.146 115.694 115.700 0.235 0.000 2.368 65 S HA -0.233 4.237 4.470 0.000 0.000 0.224 65 S C 2.128 176.850 174.600 0.203 0.000 1.029 65 S CA 1.362 59.666 58.200 0.173 0.000 0.988 65 S CB -0.282 62.998 63.200 0.133 0.000 0.838 65 S HN 0.557 nan 8.310 nan 0.000 0.462 66 Y N -0.081 120.312 120.300 0.155 0.000 2.352 66 Y HA 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