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 1sgu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.131 63.100 0.051 0.000 0.800 1 P CB 0.000 31.738 31.700 0.063 0.000 0.726 2 Q N 1.999 121.823 119.800 0.040 0.000 2.230 2 Q HA 0.726 5.071 4.340 0.008 0.000 0.253 2 Q C -0.990 175.038 176.000 0.048 0.000 0.919 2 Q CA -0.626 55.201 55.803 0.041 0.000 0.908 2 Q CB 1.056 29.819 28.738 0.042 0.000 1.245 2 Q HN 0.435 nan 8.270 nan 0.000 0.437 3 I N 3.053 123.652 120.570 0.048 0.000 2.447 3 I HA 0.266 4.440 4.170 0.008 0.000 0.287 3 I C 0.183 176.338 176.117 0.063 0.000 1.023 3 I CA -0.830 60.502 61.300 0.054 0.000 1.083 3 I CB 2.024 40.048 38.000 0.040 0.000 1.245 3 I HN 0.715 nan 8.210 nan 0.000 0.434 4 T N 3.158 117.772 114.554 0.100 0.000 2.816 4 T HA 0.502 4.856 4.350 0.008 0.000 0.282 4 T C 0.383 175.122 174.700 0.066 0.000 0.993 4 T CA -0.568 61.609 62.100 0.129 0.000 0.994 4 T CB 1.297 70.351 68.868 0.309 0.000 1.025 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N 0.062 121.240 121.223 -0.075 0.000 2.965 5 L HA 0.328 4.672 4.340 0.008 0.000 0.254 5 L C 0.786 177.513 176.870 -0.239 0.000 1.220 5 L CA -0.536 54.208 54.840 -0.160 0.000 1.023 5 L CB -0.213 41.718 42.059 -0.212 0.000 1.355 5 L HN 0.756 nan 8.230 nan 0.000 0.545 6 W N 0.402 121.697 121.300 -0.008 0.000 2.595 6 W HA 0.030 4.695 4.660 0.009 0.000 0.257 6 W C 0.986 177.499 176.519 -0.010 0.000 1.267 6 W CA 0.172 57.512 57.345 -0.009 0.000 1.300 6 W CB 0.054 29.511 29.460 -0.006 0.000 1.120 6 W HN 0.197 nan 8.180 nan 0.000 0.618 7 Q N -0.492 119.399 119.800 0.152 0.000 2.451 7 Q HA 0.384 4.729 4.340 0.008 0.000 0.281 7 Q C -0.217 175.804 176.000 0.035 0.000 1.099 7 Q CA -1.245 54.611 55.803 0.087 0.000 0.806 7 Q CB 1.946 30.740 28.738 0.093 0.000 1.419 7 Q HN -0.162 nan 8.270 nan 0.000 0.427 8 R N 2.118 122.628 120.500 0.016 0.000 2.538 8 R HA 0.040 4.385 4.340 0.008 0.000 0.282 8 R C -1.926 174.376 176.300 0.003 0.000 1.009 8 R CA -0.718 55.380 56.100 -0.004 0.000 1.063 8 R CB -0.128 30.167 30.300 -0.009 0.000 0.945 8 R HN 0.296 nan 8.270 nan 0.000 0.414 9 P HA 0.074 nan 4.420 nan 0.000 0.231 9 P C -0.652 176.649 177.300 0.000 0.000 1.811 9 P CA 0.127 63.227 63.100 0.001 0.000 1.051 9 P CB 0.137 31.832 31.700 -0.007 0.000 1.951 10 L N 2.769 123.996 121.223 0.007 0.000 2.371 10 L HA 0.443 4.788 4.340 0.008 0.000 0.272 10 L C 0.807 177.690 176.870 0.021 0.000 1.124 10 L CA -0.739 54.105 54.840 0.007 0.000 0.816 10 L CB 1.390 43.455 42.059 0.009 0.000 1.129 10 L HN 0.126 nan 8.230 nan 0.000 0.448 11 V N -1.039 118.891 119.914 0.027 0.000 2.876 11 V HA 0.574 4.699 4.120 0.008 0.000 0.312 11 V C -0.195 175.932 176.094 0.054 0.000 1.085 11 V CA -0.617 61.709 62.300 0.043 0.000 0.945 11 V CB 1.731 33.586 31.823 0.053 0.000 1.017 11 V HN 0.657 nan 8.190 nan 0.000 0.428 12 T N 5.179 119.765 114.554 0.053 0.000 2.806 12 T HA 0.755 5.110 4.350 0.008 0.000 0.290 12 T C -0.163 174.576 174.700 0.065 0.000 0.966 12 T CA 0.125 62.258 62.100 0.055 0.000 1.060 12 T CB 0.808 69.697 68.868 0.036 0.000 0.927 12 T HN 1.060 nan 8.240 nan 0.000 0.485 13 I N -0.428 120.190 120.570 0.080 0.000 3.042 13 I HA 0.795 4.970 4.170 0.008 0.000 0.310 13 I C -0.826 175.305 176.117 0.023 0.000 1.117 13 I CA -1.224 60.120 61.300 0.073 0.000 1.003 13 I CB 2.176 40.261 38.000 0.141 0.000 1.228 13 I HN 0.397 nan 8.210 nan 0.000 0.443 14 K N 4.061 124.456 120.400 -0.008 0.000 2.426 14 K HA 0.748 5.072 4.320 0.008 0.000 0.254 14 K C -1.942 174.606 176.600 -0.087 0.000 0.936 14 K CA -0.705 55.554 56.287 -0.047 0.000 0.801 14 K CB 1.889 34.370 32.500 -0.032 0.000 1.139 14 K HN 0.874 nan 8.250 nan 0.000 0.424 15 I N 2.811 123.291 120.570 -0.151 0.000 2.610 15 I HA 0.335 4.510 4.170 0.008 0.000 0.289 15 I C 0.303 176.303 176.117 -0.195 0.000 1.163 15 I CA 0.073 61.252 61.300 -0.203 0.000 1.044 15 I CB 1.750 39.525 38.000 -0.375 0.000 1.251 15 I HN 0.906 nan 8.210 nan 0.000 0.424 16 G N 4.644 113.352 108.800 -0.153 0.000 2.258 16 G HA2 -0.163 3.802 3.960 0.008 0.000 0.274 16 G HA3 -0.163 3.802 3.960 0.008 0.000 0.274 16 G C 1.062 175.899 174.900 -0.104 0.000 1.021 16 G CA 0.571 45.590 45.100 -0.135 0.000 0.798 16 G HN 2.111 nan 8.290 nan 0.000 0.507 17 G N -2.191 106.557 108.800 -0.086 0.000 2.184 17 G HA2 -0.237 3.728 3.960 0.008 0.000 0.264 17 G HA3 -0.237 3.728 3.960 0.008 0.000 0.264 17 G C 0.225 175.085 174.900 -0.066 0.000 0.975 17 G CA 1.237 46.298 45.100 -0.064 0.000 0.642 17 G HN 1.232 nan 8.290 nan 0.000 0.536 18 Q N -0.497 119.249 119.800 -0.090 0.000 2.266 18 Q HA 0.763 5.108 4.340 0.008 0.000 0.261 18 Q C 0.156 176.110 176.000 -0.076 0.000 0.985 18 Q CA -0.724 55.029 55.803 -0.083 0.000 0.873 18 Q CB 1.872 30.547 28.738 -0.106 0.000 1.306 18 Q HN 0.357 nan 8.270 nan 0.000 0.447 19 L N 1.825 123.022 121.223 -0.043 0.000 2.325 19 L HA 0.707 5.052 4.340 0.008 0.000 0.278 19 L C -0.126 176.747 176.870 0.005 0.000 1.023 19 L CA -0.633 54.195 54.840 -0.020 0.000 0.811 19 L CB 1.294 43.348 42.059 -0.008 0.000 1.249 19 L HN 0.538 nan 8.230 nan 0.000 0.431 20 R N 0.795 121.320 120.500 0.041 0.000 2.741 20 R HA 0.421 4.766 4.340 0.008 0.000 0.274 20 R C -1.484 174.889 176.300 0.122 0.000 1.029 20 R CA -0.915 55.242 56.100 0.095 0.000 0.880 20 R CB 2.238 32.638 30.300 0.167 0.000 1.264 20 R HN 0.563 nan 8.270 nan 0.000 0.465 21 E N 0.177 120.445 120.200 0.113 0.000 2.207 21 E HA 0.737 5.091 4.350 0.008 0.000 0.270 21 E C -1.270 175.370 176.600 0.066 0.000 0.927 21 E CA -0.943 55.505 56.400 0.081 0.000 0.799 21 E CB 2.212 31.936 29.700 0.041 0.000 1.172 21 E HN 0.531 nan 8.360 nan 0.000 0.404 22 A N 1.918 124.754 122.820 0.026 0.000 2.539 22 A HA 0.529 4.854 4.320 0.008 0.000 0.296 22 A C -1.630 175.915 177.584 -0.066 0.000 1.073 22 A CA -0.695 51.291 52.037 -0.084 0.000 0.700 22 A CB 1.061 19.972 19.000 -0.148 0.000 1.296 22 A HN 0.418 nan 8.150 nan 0.000 0.405 23 L N 1.189 122.349 121.223 -0.104 0.000 2.305 23 L HA 0.403 4.747 4.340 0.008 0.000 0.281 23 L C -0.204 176.628 176.870 -0.064 0.000 1.085 23 L CA -0.037 54.760 54.840 -0.071 0.000 0.813 23 L CB 0.829 42.840 42.059 -0.080 0.000 1.157 23 L HN 0.608 nan 8.230 nan 0.000 0.436 24 L N 4.403 125.604 121.223 -0.037 0.000 2.456 24 L HA 0.166 4.511 4.340 0.008 0.000 0.277 24 L C -0.257 176.589 176.870 -0.040 0.000 1.124 24 L CA 0.093 54.915 54.840 -0.029 0.000 0.880 24 L CB 0.182 42.234 42.059 -0.012 0.000 1.192 24 L HN 0.535 nan 8.230 nan 0.000 0.463 25 D N 1.933 122.305 120.400 -0.047 0.000 2.446 25 D HA 0.092 4.737 4.640 0.008 0.000 0.251 25 D C 1.216 177.491 176.300 -0.042 0.000 1.137 25 D CA -0.396 53.573 54.000 -0.051 0.000 0.890 25 D CB 1.342 42.102 40.800 -0.068 0.000 1.071 25 D HN 0.572 nan 8.370 nan 0.000 0.528 26 T N -0.250 114.283 114.554 -0.036 0.000 2.977 26 T HA -0.028 4.327 4.350 0.008 0.000 0.271 26 T C 1.734 176.416 174.700 -0.031 0.000 1.105 26 T CA 0.865 62.948 62.100 -0.028 0.000 1.116 26 T CB -0.001 68.854 68.868 -0.021 0.000 0.878 26 T HN 0.298 nan 8.240 nan 0.000 0.509 27 G N 0.697 109.472 108.800 -0.041 0.000 2.813 27 G HA2 0.476 4.441 3.960 0.008 0.000 0.209 27 G HA3 0.476 4.441 3.960 0.008 0.000 0.209 27 G C 0.490 175.362 174.900 -0.046 0.000 1.150 27 G CA 0.067 45.141 45.100 -0.043 0.000 0.785 27 G HN 0.837 nan 8.290 nan 0.000 0.535 28 A N 0.460 123.252 122.820 -0.046 0.000 2.292 28 A HA 0.534 4.858 4.320 0.008 0.000 0.319 28 A C 0.648 178.212 177.584 -0.034 0.000 1.206 28 A CA -0.499 51.509 52.037 -0.048 0.000 0.835 28 A CB 0.856 19.821 19.000 -0.060 0.000 1.164 28 A HN 0.080 nan 8.150 nan 0.000 0.505 29 D N 0.906 121.288 120.400 -0.029 0.000 2.194 29 D HA -0.018 4.627 4.640 0.008 0.000 0.204 29 D C -0.121 176.175 176.300 -0.007 0.000 0.964 29 D CA 1.208 55.199 54.000 -0.015 0.000 0.846 29 D CB 0.302 41.096 40.800 -0.011 0.000 0.962 29 D HN 0.610 nan 8.370 nan 0.000 0.490 30 D N -0.109 120.284 120.400 -0.011 0.000 2.467 30 D HA 0.303 4.947 4.640 0.008 0.000 0.245 30 D C -0.251 176.045 176.300 -0.006 0.000 1.038 30 D CA -0.300 53.702 54.000 0.003 0.000 1.038 30 D CB 1.489 42.296 40.800 0.012 0.000 1.278 30 D HN -0.283 nan 8.370 nan 0.000 0.564 31 T N 0.848 115.415 114.554 0.022 0.000 2.779 31 T HA 0.604 4.958 4.350 0.008 0.000 0.280 31 T C -0.188 174.535 174.700 0.038 0.000 0.987 31 T CA -0.481 61.630 62.100 0.018 0.000 0.966 31 T CB 0.747 69.672 68.868 0.095 0.000 0.933 31 T HN 0.248 nan 8.240 nan 0.000 0.442 32 I N 2.961 123.487 120.570 -0.072 0.000 2.686 32 I HA 0.693 4.868 4.170 0.008 0.000 0.295 32 I C -1.855 174.152 176.117 -0.182 0.000 1.114 32 I CA -1.102 60.184 61.300 -0.022 0.000 1.038 32 I CB 1.474 39.450 38.000 -0.039 0.000 1.238 32 I HN 0.516 nan 8.210 nan 0.000 0.420 33 F N 4.503 124.442 119.950 -0.020 0.000 2.576 33 F HA 0.467 4.998 4.527 0.006 0.000 0.313 33 F C -0.317 175.463 175.800 -0.033 0.000 1.078 33 F CA -0.518 57.465 58.000 -0.028 0.000 0.921 33 F CB 2.024 41.002 39.000 -0.038 0.000 1.232 33 F HN 0.417 nan 8.300 nan 0.000 0.459 34 E N 0.275 120.565 120.200 0.150 0.000 2.221 34 E HA 0.507 4.861 4.350 0.008 0.000 0.268 34 E C -1.029 175.621 176.600 0.082 0.000 0.933 34 E CA -0.778 55.668 56.400 0.076 0.000 0.809 34 E CB 1.558 31.276 29.700 0.029 0.000 1.190 34 E HN 0.712 nan 8.360 nan 0.000 0.406 35 E N 0.289 120.511 120.200 0.036 0.000 2.340 35 E HA -0.192 4.163 4.350 0.008 0.000 0.240 35 E C -0.451 176.149 176.600 0.001 0.000 1.154 35 E CA 0.849 57.260 56.400 0.018 0.000 0.717 35 E CB -1.780 27.935 29.700 0.025 0.000 1.250 35 E HN 0.590 nan 8.360 nan 0.000 0.386 36 I N -3.711 116.840 120.570 -0.031 0.000 2.969 36 I HA 0.674 4.849 4.170 0.008 0.000 0.307 36 I C -0.474 175.567 176.117 -0.126 0.000 1.149 36 I CA -0.998 60.243 61.300 -0.097 0.000 1.008 36 I CB 2.481 40.370 38.000 -0.186 0.000 1.232 36 I HN -0.045 nan 8.210 nan 0.000 0.435 37 S N 4.945 120.557 115.700 -0.146 0.000 2.498 37 S HA 0.737 5.211 4.470 0.008 0.000 0.317 37 S C -0.909 173.557 174.600 -0.224 0.000 1.090 37 S CA -0.592 57.520 58.200 -0.147 0.000 1.089 37 S CB 0.633 63.785 63.200 -0.082 0.000 0.997 37 S HN 0.586 nan 8.310 nan 0.000 0.470 38 L N 5.944 126.960 121.223 -0.347 0.000 2.342 38 L HA 0.675 5.020 4.340 0.008 0.000 0.271 38 L C -1.939 174.796 176.870 -0.225 0.000 1.008 38 L CA -2.042 52.519 54.840 -0.465 0.000 0.818 38 L CB 2.248 43.670 42.059 -1.061 0.000 1.296 38 L HN 0.545 nan 8.230 nan 0.000 0.427 39 P HA 0.528 nan 4.420 nan 0.000 0.280 39 P C -0.157 177.290 177.300 0.246 0.000 1.272 39 P CA 0.030 63.184 63.100 0.090 0.000 0.819 39 P CB 1.718 33.443 31.700 0.041 0.000 1.122 40 G N 0.561 109.505 108.800 0.240 0.000 2.728 40 G HA2 -0.131 3.834 3.960 0.008 0.000 0.294 40 G HA3 -0.131 3.834 3.960 0.008 0.000 0.294 40 G C -0.476 174.589 174.900 0.275 0.000 1.342 40 G CA -0.854 44.384 45.100 0.231 0.000 0.866 40 G HN 0.728 nan 8.290 nan 0.000 0.534 41 R N -0.280 120.287 120.500 0.111 0.000 2.774 41 R HA 0.479 4.823 4.340 0.008 0.000 0.269 41 R C 0.514 176.778 176.300 -0.060 0.000 1.068 41 R CA 0.779 56.839 56.100 -0.067 0.000 1.180 41 R CB 0.289 30.526 30.300 -0.104 0.000 1.077 41 R HN 0.997 nan 8.270 nan 0.000 0.513 42 W N -0.679 120.463 121.300 -0.265 0.000 3.066 42 W HA 0.498 5.155 4.660 -0.006 0.000 0.330 42 W C -1.429 174.943 176.519 -0.245 0.000 1.253 42 W CA -0.940 56.135 57.345 -0.450 0.000 1.187 42 W CB 0.863 29.714 29.460 -1.015 0.000 1.434 42 W HN 0.275 nan 8.180 nan 0.000 0.572 43 K N 1.379 121.884 120.400 0.174 0.000 2.324 43 K HA 0.483 4.808 4.320 0.008 0.000 0.253 43 K C -2.631 174.166 176.600 0.329 0.000 0.932 43 K CA -1.752 54.606 56.287 0.118 0.000 0.799 43 K CB 2.536 35.058 32.500 0.036 0.000 1.154 43 K HN -0.125 nan 8.250 nan 0.000 0.425 44 P HA 0.054 nan 4.420 nan 0.000 0.269 44 P C -1.241 176.155 177.300 0.159 0.000 1.215 44 P CA -0.191 63.088 63.100 0.298 0.000 0.780 44 P CB 0.537 32.376 31.700 0.232 0.000 0.898 45 K N 1.986 122.463 120.400 0.128 0.000 2.557 45 K HA 0.415 4.740 4.320 0.008 0.000 0.257 45 K C -1.407 175.259 176.600 0.109 0.000 0.933 45 K CA -0.639 55.710 56.287 0.104 0.000 0.820 45 K CB 0.947 33.503 32.500 0.092 0.000 1.330 45 K HN 0.238 nan 8.250 nan 0.000 0.432 46 M N 4.595 124.277 119.600 0.137 0.000 2.157 46 M HA 0.413 4.898 4.480 0.008 0.000 0.354 46 M C -0.312 176.137 176.300 0.248 0.000 1.170 46 M CA -0.626 54.805 55.300 0.219 0.000 1.060 46 M CB 0.568 33.314 32.600 0.244 0.000 1.615 46 M HN 0.627 nan 8.290 nan 0.000 0.460 47 I N 1.459 122.130 120.570 0.168 0.000 2.474 47 I HA 0.680 4.854 4.170 0.008 0.000 0.294 47 I C -0.033 175.844 176.117 -0.399 0.000 1.005 47 I CA -0.391 60.888 61.300 -0.034 0.000 1.113 47 I CB 1.852 39.828 38.000 -0.040 0.000 1.289 47 I HN 0.741 nan 8.210 nan 0.000 0.436 48 G N 4.754 113.117 108.800 -0.728 0.000 2.368 48 G HA2 0.636 4.601 3.960 0.008 0.000 0.320 48 G HA3 0.636 4.601 3.960 0.008 0.000 0.320 48 G C -0.395 174.174 174.900 -0.551 0.000 1.158 48 G CA -0.345 44.001 45.100 -1.256 0.000 0.912 48 G HN 0.845 nan 8.290 nan 0.000 0.456 49 G N 0.691 109.240 108.800 -0.418 0.000 3.175 49 G HA2 0.434 4.399 3.960 0.008 0.000 0.255 49 G HA3 0.434 4.399 3.960 0.008 0.000 0.255 49 G C 0.611 175.416 174.900 -0.158 0.000 1.352 49 G CA -0.645 44.322 45.100 -0.221 0.000 1.037 49 G HN 0.425 nan 8.290 nan 0.000 0.556 50 I N 0.501 121.010 120.570 -0.102 0.000 2.361 50 I HA 0.031 4.206 4.170 0.008 0.000 0.251 50 I C 2.467 178.557 176.117 -0.046 0.000 1.133 50 I CA 2.010 63.270 61.300 -0.066 0.000 1.413 50 I CB 0.047 38.015 38.000 -0.054 0.000 1.073 50 I HN 0.493 nan 8.210 nan 0.000 0.424 51 G N -1.135 107.638 108.800 -0.045 0.000 3.126 51 G HA2 0.538 4.502 3.960 0.008 0.000 0.224 51 G HA3 0.538 4.502 3.960 0.008 0.000 0.224 51 G C 0.582 175.487 174.900 0.007 0.000 1.142 51 G CA 0.433 45.523 45.100 -0.017 0.000 0.759 51 G HN 0.697 nan 8.290 nan 0.000 0.550 52 G N -0.822 107.974 108.800 -0.006 0.000 2.302 52 G HA2 0.225 4.189 3.960 0.008 0.000 0.276 52 G HA3 0.225 4.189 3.960 0.008 0.000 0.276 52 G C -1.359 173.550 174.900 0.016 0.000 1.316 52 G CA -1.126 44.026 45.100 0.087 0.000 0.988 52 G HN 0.087 nan 8.290 nan 0.000 0.479 53 F N -0.402 119.546 119.950 -0.002 0.000 2.440 53 F HA 0.765 5.301 4.527 0.014 0.000 0.328 53 F C 0.677 176.477 175.800 -0.001 0.000 1.070 53 F CA -0.687 57.313 58.000 -0.000 0.000 1.011 53 F CB 2.273 41.275 39.000 0.003 0.000 1.226 53 F HN 0.301 nan 8.300 nan 0.000 0.491 54 V N 2.066 122.069 119.914 0.148 0.000 2.709 54 V HA 0.334 4.458 4.120 0.008 0.000 0.308 54 V C -0.697 175.456 176.094 0.098 0.000 1.062 54 V CA -1.431 60.921 62.300 0.086 0.000 0.901 54 V CB 2.142 33.977 31.823 0.020 0.000 1.003 54 V HN 0.562 nan 8.190 nan 0.000 0.425 55 K N 3.477 123.923 120.400 0.077 0.000 2.234 55 K HA 0.709 5.034 4.320 0.008 0.000 0.282 55 K C -0.503 176.114 176.600 0.029 0.000 1.039 55 K CA -0.330 55.997 56.287 0.067 0.000 0.928 55 K CB 1.754 34.289 32.500 0.058 0.000 1.039 55 K HN 0.614 nan 8.250 nan 0.000 0.470 56 V N -0.359 119.570 119.914 0.024 0.000 3.181 56 V HA 0.553 4.678 4.120 0.008 0.000 0.308 56 V C -0.915 175.143 176.094 -0.061 0.000 1.214 56 V CA -1.431 60.856 62.300 -0.022 0.000 1.053 56 V CB 1.912 33.739 31.823 0.007 0.000 1.069 56 V HN 0.695 nan 8.190 nan 0.000 0.441 57 R N 1.264 121.660 120.500 -0.174 0.000 2.368 57 R HA 0.537 4.882 4.340 0.008 0.000 0.302 57 R C -0.693 175.570 176.300 -0.061 0.000 1.002 57 R CA -0.475 55.435 56.100 -0.316 0.000 0.929 57 R CB 1.694 31.444 30.300 -0.917 0.000 1.073 57 R HN 0.881 nan 8.270 nan 0.000 0.464 58 Q N 3.160 122.977 119.800 0.029 0.000 2.347 58 Q HA 0.231 4.575 4.340 0.008 0.000 0.262 58 Q C -1.537 174.479 176.000 0.028 0.000 0.980 58 Q CA -0.537 55.313 55.803 0.080 0.000 0.867 58 Q CB 0.862 29.657 28.738 0.095 0.000 1.242 58 Q HN 0.530 nan 8.270 nan 0.000 0.453 59 Y N 2.340 122.713 120.300 0.122 0.000 2.331 59 Y HA 0.306 4.862 4.550 0.009 0.000 0.338 59 Y C -0.233 175.719 175.900 0.086 0.000 0.992 59 Y CA -0.682 57.492 58.100 0.123 0.000 1.121 59 Y CB 1.495 40.005 38.460 0.084 0.000 1.184 59 Y HN 0.615 nan 8.280 nan 0.000 0.469 60 D N 1.674 122.199 120.400 0.208 0.000 2.332 60 D HA 0.196 4.841 4.640 0.008 0.000 0.252 60 D C -0.409 175.964 176.300 0.123 0.000 1.050 60 D CA -0.382 53.700 54.000 0.136 0.000 0.970 60 D CB 0.904 41.758 40.800 0.090 0.000 1.141 60 D HN 0.532 nan 8.370 nan 0.000 0.485 61 Q N -0.136 119.716 119.800 0.087 0.000 2.423 61 Q HA -0.175 4.170 4.340 0.008 0.000 0.332 61 Q C -0.543 175.493 176.000 0.061 0.000 1.355 61 Q CA 0.392 56.234 55.803 0.065 0.000 0.947 61 Q CB -0.963 27.809 28.738 0.055 0.000 1.189 61 Q HN 0.332 nan 8.270 nan 0.000 0.418 62 I N 0.993 121.598 120.570 0.060 0.000 2.315 62 I HA 0.289 4.463 4.170 0.008 0.000 0.291 62 I C -1.933 174.188 176.117 0.007 0.000 1.006 62 I CA -2.479 58.837 61.300 0.026 0.000 1.265 62 I CB 0.836 38.840 38.000 0.006 0.000 1.387 62 I HN -0.082 nan 8.210 nan 0.000 0.475 63 P HA 0.339 nan 4.420 nan 0.000 0.271 63 P C -0.494 176.791 177.300 -0.025 0.000 1.216 63 P CA 0.068 63.164 63.100 -0.007 0.000 0.771 63 P CB 0.942 32.636 31.700 -0.011 0.000 0.864 64 I N 1.247 121.814 120.570 -0.005 0.000 2.644 64 I HA 0.274 4.449 4.170 0.008 0.000 0.291 64 I C -0.944 175.187 176.117 0.022 0.000 1.180 64 I CA -0.842 60.453 61.300 -0.008 0.000 1.040 64 I CB 1.952 39.955 38.000 0.005 0.000 1.255 64 I HN 0.220 nan 8.210 nan 0.000 0.422 65 E N 8.488 128.698 120.200 0.016 0.000 2.109 65 E HA 0.440 4.795 4.350 0.008 0.000 0.278 65 E C -1.515 175.120 176.600 0.059 0.000 0.954 65 E CA -0.603 55.817 56.400 0.034 0.000 0.779 65 E CB 1.140 30.844 29.700 0.008 0.000 1.093 65 E HN 0.571 nan 8.360 nan 0.000 0.401 66 I N 4.977 125.606 120.570 0.099 0.000 2.354 66 I HA 0.141 4.316 4.170 0.008 0.000 0.286 66 I C 0.240 176.450 176.117 0.153 0.000 1.007 66 I CA -0.785 60.586 61.300 0.119 0.000 1.167 66 I CB 1.320 39.392 38.000 0.119 0.000 1.320 66 I HN 0.789 nan 8.210 nan 0.000 0.458 67 C N 5.637 124.999 119.300 0.104 0.000 4.268 67 C HA -0.204 4.260 4.460 0.008 0.000 0.299 67 C C 1.568 176.568 174.990 0.017 0.000 1.429 67 C CA 0.781 59.853 59.018 0.090 0.000 2.018 67 C CB -2.211 25.614 27.740 0.143 0.000 1.277 67 C HN 1.322 nan 8.230 nan 0.000 0.767 68 G N -0.945 107.832 108.800 -0.037 0.000 2.234 68 G HA2 -0.186 3.779 3.960 0.008 0.000 0.235 68 G HA3 -0.186 3.779 3.960 0.008 0.000 0.235 68 G C -0.106 174.648 174.900 -0.244 0.000 0.997 68 G CA 0.437 45.438 45.100 -0.165 0.000 0.623 68 G HN 1.022 nan 8.290 nan 0.000 0.514 69 H N 1.277 120.355 119.070 0.014 0.000 2.562 69 H HA 0.413 4.973 4.556 0.008 0.000 0.314 69 H C 0.078 175.413 175.328 0.013 0.000 1.079 69 H CA 0.002 56.058 56.048 0.013 0.000 1.349 69 H CB 0.963 30.734 29.762 0.015 0.000 1.432 69 H HN 0.241 nan 8.280 nan 0.000 0.479 70 K N 3.183 123.644 120.400 0.101 0.000 2.262 70 K HA 0.356 4.680 4.320 0.008 0.000 0.282 70 K C -0.016 176.623 176.600 0.065 0.000 1.066 70 K CA -0.433 55.891 56.287 0.062 0.000 0.901 70 K CB 1.212 33.730 32.500 0.031 0.000 1.089 70 K HN 0.376 nan 8.250 nan 0.000 0.476 71 V N 0.220 120.168 119.914 0.056 0.000 3.156 71 V HA 0.656 4.781 4.120 0.008 0.000 0.310 71 V C -0.791 175.324 176.094 0.036 0.000 1.234 71 V CA -1.142 61.186 62.300 0.046 0.000 1.065 71 V CB 1.849 33.701 31.823 0.048 0.000 1.088 71 V HN 0.734 nan 8.190 nan 0.000 0.451 72 I N -0.285 120.306 120.570 0.035 0.000 2.722 72 I HA 0.883 5.058 4.170 0.008 0.000 0.295 72 I C -0.106 176.036 176.117 0.040 0.000 1.161 72 I CA 0.163 61.483 61.300 0.033 0.000 1.032 72 I CB 1.878 39.896 38.000 0.029 0.000 1.244 72 I HN 1.289 nan 8.210 nan 0.000 0.421 73 G N 3.315 112.143 108.800 0.048 0.000 2.430 73 G HA2 0.292 4.257 3.960 0.008 0.000 0.300 73 G HA3 0.292 4.257 3.960 0.008 0.000 0.300 73 G C -1.423 173.521 174.900 0.073 0.000 1.330 73 G CA -0.535 44.599 45.100 0.056 0.000 0.813 73 G HN 0.447 nan 8.290 nan 0.000 0.487 74 T N 0.282 114.883 114.554 0.079 0.000 2.851 74 T HA 0.504 4.859 4.350 0.008 0.000 0.298 74 T C -0.142 174.628 174.700 0.118 0.000 0.977 74 T CA 0.087 62.248 62.100 0.101 0.000 1.126 74 T CB 1.177 70.097 68.868 0.087 0.000 0.916 74 T HN 0.584 nan 8.240 nan 0.000 0.529 75 V N 4.990 124.996 119.914 0.154 0.000 2.638 75 V HA 0.455 4.580 4.120 0.008 0.000 0.306 75 V C -0.237 175.984 176.094 0.211 0.000 1.052 75 V CA -0.931 61.473 62.300 0.175 0.000 0.885 75 V CB 1.752 33.652 31.823 0.129 0.000 0.999 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.448 125.783 121.223 0.186 0.000 2.334 76 L HA 0.775 5.120 4.340 0.008 0.000 0.275 76 L C -0.745 176.226 176.870 0.167 0.000 1.036 76 L CA -0.905 54.032 54.840 0.160 0.000 0.807 76 L CB 1.862 43.977 42.059 0.093 0.000 1.231 76 L HN 0.336 nan 8.230 nan 0.000 0.438 77 V N 1.144 121.135 119.914 0.128 0.000 2.525 77 V HA 0.926 5.050 4.120 0.008 0.000 0.299 77 V C 0.185 176.286 176.094 0.012 0.000 1.034 77 V CA -0.299 62.052 62.300 0.085 0.000 0.863 77 V CB 1.371 33.232 31.823 0.063 0.000 0.999 77 V HN 1.015 nan 8.190 nan 0.000 0.423 78 G N 4.971 113.780 108.800 0.014 0.000 2.349 78 G HA2 0.543 4.507 3.960 0.008 0.000 0.294 78 G HA3 0.543 4.507 3.960 0.008 0.000 0.294 78 G C -3.530 171.368 174.900 -0.003 0.000 1.380 78 G CA -0.965 44.128 45.100 -0.012 0.000 0.811 78 G HN 0.435 nan 8.290 nan 0.000 0.519 79 P HA 0.364 nan 4.420 nan 0.000 0.262 79 P C -0.347 176.945 177.300 -0.014 0.000 1.199 79 P CA 0.670 63.767 63.100 -0.006 0.000 0.763 79 P CB 1.143 32.842 31.700 -0.002 0.000 0.790 80 T N 3.565 118.108 114.554 -0.018 0.000 3.097 80 T HA 0.364 4.719 4.350 0.008 0.000 0.332 80 T C -2.314 172.366 174.700 -0.034 0.000 1.269 80 T CA -1.688 60.392 62.100 -0.034 0.000 1.076 80 T CB 1.339 70.174 68.868 -0.054 0.000 1.209 80 T HN 0.097 nan 8.240 nan 0.000 0.474 81 P HA 0.309 nan 4.420 nan 0.000 0.237 81 P C -0.039 177.236 177.300 -0.042 0.000 1.178 81 P CA 0.136 63.217 63.100 -0.033 0.000 0.766 81 P CB 0.200 31.881 31.700 -0.031 0.000 0.876 82 A N -0.230 122.553 122.820 -0.063 0.000 2.540 82 A HA 0.428 4.753 4.320 0.008 0.000 0.297 82 A C -0.810 176.688 177.584 -0.144 0.000 1.056 82 A CA -0.732 51.255 52.037 -0.083 0.000 0.700 82 A CB 0.651 19.604 19.000 -0.078 0.000 1.280 82 A HN -0.160 nan 8.150 nan 0.000 0.398 83 N N 0.480 119.066 118.700 -0.190 0.000 2.492 83 N HA 0.398 5.143 4.740 0.008 0.000 0.262 83 N C -0.711 174.540 175.510 -0.432 0.000 1.202 83 N CA 0.220 53.015 53.050 -0.426 0.000 0.926 83 N CB 1.471 39.664 38.487 -0.489 0.000 1.078 83 N HN 0.391 nan 8.380 nan 0.000 0.454 84 V N 3.352 122.956 119.914 -0.517 0.000 2.638 84 V HA 0.407 4.532 4.120 0.008 0.000 0.306 84 V C 0.047 175.960 176.094 -0.301 0.000 1.052 84 V CA -0.706 61.400 62.300 -0.323 0.000 0.885 84 V CB 1.879 33.583 31.823 -0.199 0.000 0.999 84 V HN 0.470 nan 8.190 nan 0.000 0.424 85 I N 4.501 124.966 120.570 -0.176 0.000 2.307 85 I HA 0.497 4.672 4.170 0.008 0.000 0.289 85 I C 1.028 177.115 176.117 -0.048 0.000 1.021 85 I CA 0.103 61.359 61.300 -0.074 0.000 1.224 85 I CB 1.282 39.273 38.000 -0.016 0.000 1.376 85 I HN 0.727 nan 8.210 nan 0.000 0.470 86 G N 4.857 113.638 108.800 -0.031 0.000 2.543 86 G HA2 0.277 4.242 3.960 0.008 0.000 0.290 86 G HA3 0.277 4.242 3.960 0.008 0.000 0.290 86 G C 0.768 175.662 174.900 -0.008 0.000 1.310 86 G CA -0.525 44.560 45.100 -0.024 0.000 1.025 86 G HN 0.615 nan 8.290 nan 0.000 0.502 87 R N 0.176 120.671 120.500 -0.009 0.000 2.159 87 R HA -0.138 4.207 4.340 0.008 0.000 0.237 87 R C 2.317 178.620 176.300 0.004 0.000 1.131 87 R CA 1.393 57.491 56.100 -0.004 0.000 0.982 87 R CB -0.171 30.126 30.300 -0.005 0.000 0.868 87 R HN 0.712 nan 8.270 nan 0.000 0.453 88 N N 1.084 119.790 118.700 0.011 0.000 2.364 88 N HA -0.181 4.564 4.740 0.008 0.000 0.183 88 N C 1.424 176.948 175.510 0.023 0.000 1.022 88 N CA 1.342 54.403 53.050 0.019 0.000 0.883 88 N CB -0.082 38.422 38.487 0.028 0.000 0.965 88 N HN 0.315 nan 8.380 nan 0.000 0.438 89 L N -0.753 120.484 121.223 0.025 0.000 2.609 89 L HA 0.281 4.626 4.340 0.008 0.000 0.230 89 L C 2.451 179.329 176.870 0.013 0.000 1.064 89 L CA -0.017 54.840 54.840 0.029 0.000 0.873 89 L CB -0.071 42.019 42.059 0.051 0.000 1.139 89 L HN -0.043 nan 8.230 nan 0.000 0.490 90 M N 0.126 119.729 119.600 0.004 0.000 2.229 90 M HA -0.146 4.339 4.480 0.008 0.000 0.264 90 M C 2.353 178.642 176.300 -0.018 0.000 1.063 90 M CA 2.166 57.460 55.300 -0.010 0.000 1.114 90 M CB -0.473 32.121 32.600 -0.011 0.000 1.387 90 M HN 0.386 nan 8.290 nan 0.000 0.420 91 T N -1.998 112.550 114.554 -0.010 0.000 2.867 91 T HA -0.155 4.199 4.350 0.008 0.000 0.268 91 T C 1.610 176.300 174.700 -0.017 0.000 1.057 91 T CA 1.017 63.109 62.100 -0.012 0.000 1.136 91 T CB -0.359 68.507 68.868 -0.004 0.000 0.874 91 T HN 0.473 nan 8.240 nan 0.000 0.466 92 Q N 0.789 120.583 119.800 -0.011 0.000 2.297 92 Q HA 0.177 4.522 4.340 0.008 0.000 0.204 92 Q C 2.107 178.086 176.000 -0.035 0.000 0.962 92 Q CA 0.956 56.753 55.803 -0.010 0.000 0.879 92 Q CB -0.323 28.420 28.738 0.008 0.000 0.947 92 Q HN 0.858 nan 8.270 nan 0.000 0.462 93 I N -4.598 115.931 120.570 -0.068 0.000 3.928 93 I HA 0.416 4.591 4.170 0.008 0.000 0.335 93 I C 0.776 176.789 176.117 -0.173 0.000 1.325 93 I CA 0.220 61.419 61.300 -0.167 0.000 1.107 93 I CB 0.142 38.008 38.000 -0.223 0.000 1.014 93 I HN 0.067 nan 8.210 nan 0.000 0.400 94 G N 1.652 110.397 108.800 -0.092 0.000 2.221 94 G HA2 -0.321 3.644 3.960 0.008 0.000 0.265 94 G HA3 -0.321 3.644 3.960 0.008 0.000 0.265 94 G C 0.241 175.103 174.900 -0.062 0.000 1.041 94 G CA 0.186 45.245 45.100 -0.068 0.000 0.807 94 G HN 0.616 nan 8.290 nan 0.000 0.502 95 C N 1.867 121.132 119.300 -0.058 0.000 2.585 95 C HA 0.751 5.216 4.460 0.008 0.000 0.406 95 C C 1.224 176.202 174.990 -0.020 0.000 1.312 95 C CA 0.711 59.706 59.018 -0.039 0.000 1.924 95 C CB -0.576 27.143 27.740 -0.034 0.000 2.578 95 C HN 1.047 nan 8.230 nan 0.000 0.580 96 T N 4.785 119.333 114.554 -0.011 0.000 2.906 96 T HA 0.612 4.967 4.350 0.008 0.000 0.295 96 T C -0.777 173.933 174.700 0.017 0.000 1.075 96 T CA -0.817 61.283 62.100 0.000 0.000 1.005 96 T CB 1.038 69.903 68.868 -0.005 0.000 1.136 96 T HN 0.611 nan 8.240 nan 0.000 0.498 97 L N 1.835 123.079 121.223 0.034 0.000 2.325 97 L HA 0.581 4.925 4.340 0.008 0.000 0.279 97 L C 0.119 177.041 176.870 0.088 0.000 1.054 97 L CA -0.835 54.050 54.840 0.074 0.000 0.804 97 L CB 1.142 43.263 42.059 0.104 0.000 1.200 97 L HN 0.734 nan 8.230 nan 0.000 0.436 98 N N 3.218 121.996 118.700 0.129 0.000 2.287 98 N HA 0.649 5.394 4.740 0.008 0.000 0.289 98 N C -1.398 174.243 175.510 0.218 0.000 1.066 98 N CA -0.359 52.740 53.050 0.082 0.000 0.841 98 N CB 2.919 41.426 38.487 0.032 0.000 1.599 98 N HN 0.426 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574