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 1aaq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.628 120.446 119.800 0.030 0.000 2.257 2 Q HA 0.612 4.962 4.340 0.017 0.000 0.255 2 Q C -0.706 175.313 176.000 0.031 0.000 0.920 2 Q CA -0.669 55.152 55.803 0.030 0.000 0.927 2 Q CB 0.960 29.718 28.738 0.034 0.000 1.229 2 Q HN 0.355 nan 8.270 nan 0.000 0.433 3 I N 3.518 124.103 120.570 0.026 0.000 2.362 3 I HA 0.244 4.424 4.170 0.017 0.000 0.289 3 I C 0.431 176.566 176.117 0.031 0.000 0.994 3 I CA -0.604 60.712 61.300 0.027 0.000 1.158 3 I CB 1.777 39.783 38.000 0.010 0.000 1.315 3 I HN 0.682 nan 8.210 nan 0.000 0.451 4 T N 4.048 118.638 114.554 0.060 0.000 2.902 4 T HA 0.359 4.719 4.350 0.017 0.000 0.280 4 T C 0.297 174.989 174.700 -0.013 0.000 0.992 4 T CA -0.733 61.398 62.100 0.050 0.000 1.015 4 T CB 1.584 70.561 68.868 0.182 0.000 1.044 4 T HN 0.268 nan 8.240 nan 0.000 0.520 5 L N 1.012 122.124 121.223 -0.185 0.000 2.984 5 L HA 0.346 4.696 4.340 0.017 0.000 0.246 5 L C 0.660 177.360 176.870 -0.283 0.000 1.268 5 L CA -0.372 54.343 54.840 -0.208 0.000 1.054 5 L CB -1.443 40.482 42.059 -0.224 0.000 1.393 5 L HN 0.816 nan 8.230 nan 0.000 0.532 6 W N -0.304 120.990 121.300 -0.009 0.000 2.519 6 W HA -0.009 4.661 4.660 0.017 0.000 0.266 6 W C 1.248 177.761 176.519 -0.011 0.000 1.253 6 W CA 0.184 57.523 57.345 -0.010 0.000 1.274 6 W CB 0.366 29.822 29.460 -0.007 0.000 1.114 6 W HN 0.157 nan 8.180 nan 0.000 0.596 7 Q N -0.147 119.751 119.800 0.163 0.000 2.416 7 Q HA 0.333 4.683 4.340 0.017 0.000 0.279 7 Q C -0.143 175.876 176.000 0.033 0.000 1.101 7 Q CA -1.141 54.715 55.803 0.090 0.000 0.830 7 Q CB 1.279 30.070 28.738 0.087 0.000 1.402 7 Q HN -0.026 nan 8.270 nan 0.000 0.445 8 R N 2.152 122.662 120.500 0.017 0.000 2.537 8 R HA 0.022 4.372 4.340 0.017 0.000 0.281 8 R C -1.822 174.477 176.300 -0.002 0.000 0.988 8 R CA -0.658 55.441 56.100 -0.002 0.000 1.077 8 R CB -0.149 30.149 30.300 -0.004 0.000 0.932 8 R HN 0.228 nan 8.270 nan 0.000 0.409 9 P HA 0.092 nan 4.420 nan 0.000 0.247 9 P C -0.702 176.590 177.300 -0.013 0.000 1.756 9 P CA 0.185 63.278 63.100 -0.010 0.000 1.117 9 P CB 0.230 31.918 31.700 -0.020 0.000 1.869 10 L N 2.823 124.041 121.223 -0.008 0.000 2.343 10 L HA 0.604 4.954 4.340 0.017 0.000 0.275 10 L C 0.458 177.321 176.870 -0.012 0.000 1.056 10 L CA -0.861 53.972 54.840 -0.011 0.000 0.804 10 L CB 1.916 43.971 42.059 -0.007 0.000 1.203 10 L HN 0.074 nan 8.230 nan 0.000 0.440 11 V N 0.899 120.802 119.914 -0.018 0.000 3.159 11 V HA 0.454 4.584 4.120 0.017 0.000 0.308 11 V C -0.484 175.599 176.094 -0.019 0.000 1.190 11 V CA -0.362 61.926 62.300 -0.020 0.000 1.037 11 V CB 3.000 34.803 31.823 -0.033 0.000 1.060 11 V HN 0.769 nan 8.190 nan 0.000 0.437 12 T N 4.639 119.184 114.554 -0.016 0.000 2.795 12 T HA 0.624 4.984 4.350 0.017 0.000 0.282 12 T C -0.369 174.322 174.700 -0.016 0.000 0.980 12 T CA -0.013 62.079 62.100 -0.013 0.000 1.012 12 T CB 0.525 69.389 68.868 -0.007 0.000 0.936 12 T HN 0.605 nan 8.240 nan 0.000 0.457 13 I N 0.206 120.765 120.570 -0.018 0.000 2.562 13 I HA 0.698 4.878 4.170 0.017 0.000 0.301 13 I C -0.382 175.726 176.117 -0.016 0.000 1.003 13 I CA -1.115 60.174 61.300 -0.019 0.000 1.127 13 I CB 1.800 39.785 38.000 -0.026 0.000 1.304 13 I HN 0.324 nan 8.210 nan 0.000 0.446 14 K N 6.028 126.421 120.400 -0.012 0.000 2.206 14 K HA 0.707 5.037 4.320 0.017 0.000 0.264 14 K C -1.570 175.019 176.600 -0.019 0.000 0.967 14 K CA -0.786 55.493 56.287 -0.013 0.000 0.844 14 K CB 2.082 34.578 32.500 -0.005 0.000 1.099 14 K HN 0.865 nan 8.250 nan 0.000 0.441 15 I N 2.641 123.194 120.570 -0.029 0.000 2.675 15 I HA 0.278 4.458 4.170 0.017 0.000 0.284 15 I C -0.055 176.032 176.117 -0.051 0.000 1.285 15 I CA 0.340 61.615 61.300 -0.042 0.000 1.079 15 I CB 1.310 39.275 38.000 -0.058 0.000 1.318 15 I HN 0.872 nan 8.210 nan 0.000 0.439 16 G N 4.160 112.933 108.800 -0.045 0.000 2.131 16 G HA2 -0.015 3.955 3.960 0.017 0.000 0.223 16 G HA3 -0.015 3.955 3.960 0.017 0.000 0.223 16 G C 1.094 175.976 174.900 -0.029 0.000 0.990 16 G CA 0.196 45.269 45.100 -0.045 0.000 0.671 16 G HN 2.123 nan 8.290 nan 0.000 0.521 17 G N -1.510 107.278 108.800 -0.021 0.000 2.179 17 G HA2 -0.153 3.817 3.960 0.017 0.000 0.260 17 G HA3 -0.153 3.817 3.960 0.017 0.000 0.260 17 G C 0.148 175.038 174.900 -0.017 0.000 0.977 17 G CA 1.302 46.393 45.100 -0.015 0.000 0.641 17 G HN 1.563 nan 8.290 nan 0.000 0.533 18 Q N -0.454 119.332 119.800 -0.023 0.000 2.377 18 Q HA 0.767 5.117 4.340 0.017 0.000 0.271 18 Q C -0.398 175.588 176.000 -0.024 0.000 1.077 18 Q CA -0.980 54.808 55.803 -0.024 0.000 0.820 18 Q CB 2.222 30.942 28.738 -0.031 0.000 1.347 18 Q HN 0.287 nan 8.270 nan 0.000 0.444 19 L N 1.965 123.176 121.223 -0.019 0.000 2.322 19 L HA 0.631 4.981 4.340 0.017 0.000 0.279 19 L C -0.160 176.698 176.870 -0.020 0.000 1.036 19 L CA -0.705 54.125 54.840 -0.017 0.000 0.807 19 L CB 0.748 42.800 42.059 -0.012 0.000 1.226 19 L HN 0.514 nan 8.230 nan 0.000 0.433 20 K N 1.888 122.276 120.400 -0.021 0.000 2.507 20 K HA 0.530 4.860 4.320 0.017 0.000 0.284 20 K C -1.360 175.227 176.600 -0.020 0.000 1.038 20 K CA -0.865 55.408 56.287 -0.022 0.000 0.903 20 K CB 1.680 34.163 32.500 -0.029 0.000 1.531 20 K HN 0.404 nan 8.250 nan 0.000 0.430 21 E N 0.120 120.308 120.200 -0.020 0.000 2.210 21 E HA 0.661 5.021 4.350 0.017 0.000 0.266 21 E C -1.296 175.291 176.600 -0.022 0.000 0.883 21 E CA -0.790 55.599 56.400 -0.019 0.000 0.761 21 E CB 2.207 31.899 29.700 -0.015 0.000 1.156 21 E HN 0.598 nan 8.360 nan 0.000 0.412 22 A N 2.885 125.691 122.820 -0.023 0.000 2.413 22 A HA 0.614 4.944 4.320 0.017 0.000 0.307 22 A C -1.521 176.048 177.584 -0.025 0.000 1.087 22 A CA -0.707 51.314 52.037 -0.026 0.000 0.750 22 A CB 1.111 20.093 19.000 -0.029 0.000 1.296 22 A HN 0.535 nan 8.150 nan 0.000 0.423 23 L N 1.968 123.176 121.223 -0.025 0.000 2.264 23 L HA 0.523 4.873 4.340 0.017 0.000 0.289 23 L C -0.741 176.112 176.870 -0.028 0.000 1.044 23 L CA -0.292 54.533 54.840 -0.025 0.000 0.807 23 L CB 0.635 42.679 42.059 -0.024 0.000 1.192 23 L HN 0.602 nan 8.230 nan 0.000 0.425 24 L N 5.151 126.356 121.223 -0.029 0.000 2.530 24 L HA 0.182 4.532 4.340 0.017 0.000 0.273 24 L C -0.254 176.599 176.870 -0.030 0.000 1.141 24 L CA 0.240 55.061 54.840 -0.031 0.000 0.905 24 L CB -0.121 41.918 42.059 -0.032 0.000 1.202 24 L HN 0.598 nan 8.230 nan 0.000 0.473 25 D N 1.965 122.348 120.400 -0.028 0.000 2.440 25 D HA 0.145 4.795 4.640 0.017 0.000 0.239 25 D C 1.063 177.348 176.300 -0.025 0.000 1.084 25 D CA -0.412 53.571 54.000 -0.029 0.000 0.843 25 D CB 1.591 42.374 40.800 -0.029 0.000 1.097 25 D HN 0.555 nan 8.370 nan 0.000 0.531 26 T N -0.050 114.489 114.554 -0.025 0.000 3.085 26 T HA 0.113 4.473 4.350 0.017 0.000 0.263 26 T C 1.451 176.139 174.700 -0.019 0.000 1.127 26 T CA 0.193 62.282 62.100 -0.019 0.000 1.103 26 T CB 0.229 69.088 68.868 -0.015 0.000 0.921 26 T HN 0.328 nan 8.240 nan 0.000 0.510 27 G N 0.526 109.311 108.800 -0.026 0.000 3.609 27 G HA2 0.586 4.556 3.960 0.017 0.000 0.280 27 G HA3 0.586 4.556 3.960 0.017 0.000 0.280 27 G C 0.112 174.995 174.900 -0.029 0.000 1.155 27 G CA -0.154 44.930 45.100 -0.027 0.000 0.876 27 G HN 0.729 nan 8.290 nan 0.000 0.535 28 A N 0.221 123.026 122.820 -0.025 0.000 2.319 28 A HA 0.567 4.896 4.320 0.017 0.000 0.310 28 A C 0.496 178.071 177.584 -0.015 0.000 1.152 28 A CA -0.596 51.427 52.037 -0.024 0.000 0.783 28 A CB 1.104 20.088 19.000 -0.025 0.000 1.184 28 A HN 0.102 nan 8.150 nan 0.000 0.474 29 D N 0.981 121.373 120.400 -0.012 0.000 2.289 29 D HA -0.009 4.641 4.640 0.017 0.000 0.207 29 D C -0.344 175.957 176.300 0.002 0.000 0.966 29 D CA 1.072 55.070 54.000 -0.003 0.000 0.868 29 D CB 0.389 41.190 40.800 0.002 0.000 0.943 29 D HN 0.572 nan 8.370 nan 0.000 0.514 30 D N 0.332 120.732 120.400 -0.000 0.000 2.340 30 D HA 0.230 4.880 4.640 0.017 0.000 0.240 30 D C -0.290 176.010 176.300 -0.000 0.000 1.001 30 D CA -0.261 53.743 54.000 0.006 0.000 0.888 30 D CB 1.899 42.706 40.800 0.012 0.000 1.310 30 D HN -0.291 nan 8.370 nan 0.000 0.474 31 T N 0.862 115.418 114.554 0.003 0.000 2.728 31 T HA 0.378 4.738 4.350 0.017 0.000 0.296 31 T C -0.025 174.672 174.700 -0.005 0.000 0.940 31 T CA -0.414 61.683 62.100 -0.005 0.000 1.013 31 T CB 0.653 69.519 68.868 -0.003 0.000 0.912 31 T HN 0.017 nan 8.240 nan 0.000 0.484 32 V N 5.868 125.774 119.914 -0.014 0.000 2.540 32 V HA 0.552 4.682 4.120 0.017 0.000 0.302 32 V C -0.305 175.774 176.094 -0.026 0.000 1.035 32 V CA -0.852 61.439 62.300 -0.015 0.000 0.873 32 V CB 1.600 33.413 31.823 -0.016 0.000 0.992 32 V HN 0.718 nan 8.190 nan 0.000 0.428 33 L N 3.971 125.173 121.223 -0.034 0.000 2.354 33 L HA 0.597 4.947 4.340 0.017 0.000 0.269 33 L C 0.419 177.261 176.870 -0.048 0.000 1.005 33 L CA -0.727 54.086 54.840 -0.045 0.000 0.819 33 L CB 2.137 44.159 42.059 -0.062 0.000 1.311 33 L HN 0.785 nan 8.230 nan 0.000 0.423 34 E N 1.495 121.668 120.200 -0.045 0.000 2.392 34 E HA 0.107 4.467 4.350 0.017 0.000 0.256 34 E C -0.779 175.788 176.600 -0.055 0.000 1.145 34 E CA -0.840 55.535 56.400 -0.043 0.000 0.929 34 E CB 0.607 30.286 29.700 -0.035 0.000 0.998 34 E HN 0.339 nan 8.360 nan 0.000 0.442 35 E N 1.472 121.640 120.200 -0.053 0.000 2.820 35 E HA -0.080 4.280 4.350 0.017 0.000 0.251 35 E C 0.064 176.624 176.600 -0.067 0.000 0.944 35 E CA 0.947 57.310 56.400 -0.062 0.000 0.955 35 E CB -0.103 29.568 29.700 -0.049 0.000 0.904 35 E HN 0.496 nan 8.360 nan 0.000 0.513 36 M N -0.868 118.678 119.600 -0.089 0.000 2.622 36 M HA 0.365 4.855 4.480 0.017 0.000 0.276 36 M C -0.712 175.526 176.300 -0.103 0.000 1.265 36 M CA -0.942 54.304 55.300 -0.091 0.000 0.850 36 M CB 1.946 34.484 32.600 -0.104 0.000 1.720 36 M HN 0.058 nan 8.290 nan 0.000 0.465 37 S N 2.116 117.768 115.700 -0.081 0.000 2.701 37 S HA 0.585 5.065 4.470 0.017 0.000 0.317 37 S C -0.596 173.949 174.600 -0.091 0.000 1.149 37 S CA -0.611 57.551 58.200 -0.064 0.000 1.052 37 S CB -0.853 62.325 63.200 -0.036 0.000 1.257 37 S HN 0.587 nan 8.310 nan 0.000 0.532 38 L N 4.118 125.262 121.223 -0.132 0.000 2.362 38 L HA 0.667 5.017 4.340 0.017 0.000 0.271 38 L C -2.090 174.786 176.870 0.010 0.000 1.002 38 L CA -1.975 52.756 54.840 -0.181 0.000 0.818 38 L CB 2.384 44.106 42.059 -0.562 0.000 1.298 38 L HN 0.445 nan 8.230 nan 0.000 0.420 39 P HA 0.718 nan 4.420 nan 0.000 0.289 39 P C -0.359 177.110 177.300 0.282 0.000 1.293 39 P CA -0.102 63.101 63.100 0.171 0.000 0.897 39 P CB 2.412 34.169 31.700 0.095 0.000 1.166 40 G N 0.933 109.890 108.800 0.260 0.000 2.384 40 G HA2 -0.009 3.960 3.960 0.017 0.000 0.204 40 G HA3 -0.009 3.960 3.960 0.017 0.000 0.204 40 G C -1.137 173.922 174.900 0.264 0.000 1.237 40 G CA -0.845 44.392 45.100 0.229 0.000 1.060 40 G HN 0.717 nan 8.290 nan 0.000 0.514 41 R N -0.260 120.332 120.500 0.152 0.000 2.873 41 R HA 0.802 5.151 4.340 0.017 0.000 0.264 41 R C -0.253 176.025 176.300 -0.037 0.000 1.026 41 R CA -0.207 55.897 56.100 0.007 0.000 1.002 41 R CB 1.571 31.811 30.300 -0.101 0.000 1.174 41 R HN 1.156 nan 8.270 nan 0.000 0.488 42 W N -0.315 120.790 121.300 -0.325 0.000 3.059 42 W HA 0.517 5.186 4.660 0.015 0.000 0.329 42 W C -1.464 174.914 176.519 -0.235 0.000 1.246 42 W CA -0.804 56.276 57.345 -0.442 0.000 1.190 42 W CB 0.545 29.473 29.460 -0.886 0.000 1.423 42 W HN 0.189 nan 8.180 nan 0.000 0.571 43 K N 2.541 123.031 120.400 0.150 0.000 2.156 43 K HA 0.522 4.852 4.320 0.017 0.000 0.254 43 K C -2.223 174.582 176.600 0.342 0.000 0.950 43 K CA -2.014 54.327 56.287 0.090 0.000 0.849 43 K CB 1.223 33.743 32.500 0.034 0.000 1.100 43 K HN 0.014 nan 8.250 nan 0.000 0.434 44 P HA 0.014 nan 4.420 nan 0.000 0.268 44 P C -0.885 176.497 177.300 0.138 0.000 1.208 44 P CA 0.034 63.279 63.100 0.242 0.000 0.777 44 P CB 0.788 32.593 31.700 0.175 0.000 0.875 45 K N 0.996 121.465 120.400 0.116 0.000 2.680 45 K HA 0.605 4.935 4.320 0.017 0.000 0.295 45 K C -1.748 174.906 176.600 0.090 0.000 1.052 45 K CA -0.824 55.516 56.287 0.089 0.000 0.863 45 K CB 1.604 34.156 32.500 0.086 0.000 1.549 45 K HN 0.444 nan 8.250 nan 0.000 0.391 46 M N 2.490 122.149 119.600 0.098 0.000 2.378 46 M HA 0.487 4.977 4.480 0.017 0.000 0.289 46 M C -1.830 174.569 176.300 0.166 0.000 1.136 46 M CA -0.771 54.609 55.300 0.132 0.000 0.917 46 M CB 1.796 34.471 32.600 0.126 0.000 1.669 46 M HN 0.597 nan 8.290 nan 0.000 0.461 47 I N 2.445 123.111 120.570 0.159 0.000 2.569 47 I HA 0.797 4.977 4.170 0.017 0.000 0.296 47 I C -0.108 176.015 176.117 0.011 0.000 1.028 47 I CA -0.109 61.244 61.300 0.088 0.000 1.082 47 I CB 2.277 40.293 38.000 0.027 0.000 1.264 47 I HN 0.713 nan 8.210 nan 0.000 0.429 48 G N 3.405 112.093 108.800 -0.187 0.000 2.412 48 G HA2 0.698 4.668 3.960 0.017 0.000 0.318 48 G HA3 0.698 4.668 3.960 0.017 0.000 0.318 48 G C -0.483 174.173 174.900 -0.407 0.000 1.146 48 G CA -0.075 44.592 45.100 -0.722 0.000 0.882 48 G HN 0.941 nan 8.290 nan 0.000 0.501 49 G N -0.666 107.872 108.800 -0.437 0.000 2.911 49 G HA2 0.471 4.441 3.960 0.017 0.000 0.299 49 G HA3 0.471 4.441 3.960 0.017 0.000 0.299 49 G C -1.304 173.469 174.900 -0.210 0.000 1.283 49 G CA -0.801 44.155 45.100 -0.241 0.000 0.805 49 G HN 0.617 nan 8.290 nan 0.000 0.548 50 I N 1.249 121.742 120.570 -0.129 0.000 2.496 50 I HA 0.439 4.618 4.170 0.017 0.000 0.285 50 I C 1.373 177.443 176.117 -0.079 0.000 1.080 50 I CA 1.470 62.716 61.300 -0.089 0.000 1.404 50 I CB 1.088 39.051 38.000 -0.061 0.000 1.403 50 I HN 1.390 nan 8.210 nan 0.000 0.539 51 G N 3.876 112.642 108.800 -0.057 0.000 2.179 51 G HA2 0.056 4.025 3.960 0.017 0.000 0.257 51 G HA3 0.056 4.025 3.960 0.017 0.000 0.257 51 G C 0.360 175.244 174.900 -0.027 0.000 1.010 51 G CA 0.200 45.282 45.100 -0.029 0.000 0.736 51 G HN 1.480 nan 8.290 nan 0.000 0.513 52 G N -2.212 106.548 108.800 -0.066 0.000 2.321 52 G HA2 0.568 4.538 3.960 0.017 0.000 0.298 52 G HA3 0.568 4.538 3.960 0.017 0.000 0.298 52 G C -1.390 173.403 174.900 -0.178 0.000 1.385 52 G CA -0.569 44.519 45.100 -0.020 0.000 0.856 52 G HN 0.843 nan 8.290 nan 0.000 0.584 53 F N 0.328 120.279 119.950 0.002 0.000 2.561 53 F HA 0.745 5.273 4.527 0.001 0.000 0.313 53 F C 0.535 176.338 175.800 0.005 0.000 1.126 53 F CA -0.701 57.302 58.000 0.005 0.000 0.918 53 F CB 2.189 41.192 39.000 0.006 0.000 1.199 53 F HN 0.618 nan 8.300 nan 0.000 0.444 54 I N -0.159 120.507 120.570 0.161 0.000 2.892 54 I HA 0.688 4.868 4.170 0.017 0.000 0.306 54 I C -1.244 174.935 176.117 0.104 0.000 1.078 54 I CA -1.360 60.001 61.300 0.101 0.000 1.032 54 I CB 2.150 40.176 38.000 0.044 0.000 1.229 54 I HN 0.279 nan 8.210 nan 0.000 0.435 55 K N 3.197 123.642 120.400 0.075 0.000 2.211 55 K HA 0.625 4.955 4.320 0.017 0.000 0.275 55 K C -0.713 175.916 176.600 0.048 0.000 1.024 55 K CA -0.423 55.906 56.287 0.070 0.000 0.887 55 K CB 1.247 33.785 32.500 0.063 0.000 1.084 55 K HN 0.622 nan 8.250 nan 0.000 0.463 56 V N 0.802 120.746 119.914 0.050 0.000 3.158 56 V HA 0.686 4.816 4.120 0.017 0.000 0.315 56 V C -0.720 175.383 176.094 0.016 0.000 1.148 56 V CA -1.189 61.125 62.300 0.022 0.000 1.042 56 V CB 1.953 33.795 31.823 0.031 0.000 1.101 56 V HN 0.655 nan 8.190 nan 0.000 0.448 57 R N 1.019 121.493 120.500 -0.043 0.000 2.409 57 R HA 0.455 4.805 4.340 0.017 0.000 0.313 57 R C -0.798 175.522 176.300 0.033 0.000 0.953 57 R CA -0.450 55.587 56.100 -0.105 0.000 0.849 57 R CB 1.952 31.838 30.300 -0.689 0.000 1.171 57 R HN 0.881 nan 8.270 nan 0.000 0.458 58 Q N 3.405 123.277 119.800 0.120 0.000 2.307 58 Q HA 0.132 4.482 4.340 0.017 0.000 0.259 58 Q C -1.294 174.742 176.000 0.061 0.000 0.998 58 Q CA -0.003 55.877 55.803 0.127 0.000 0.923 58 Q CB 0.519 29.326 28.738 0.115 0.000 1.196 58 Q HN 0.476 nan 8.270 nan 0.000 0.416 59 Y N 2.603 122.961 120.300 0.096 0.000 2.377 59 Y HA 0.330 4.889 4.550 0.015 0.000 0.339 59 Y C -0.329 175.613 175.900 0.070 0.000 1.011 59 Y CA -0.803 57.358 58.100 0.102 0.000 1.093 59 Y CB 1.641 40.133 38.460 0.054 0.000 1.201 59 Y HN 0.647 nan 8.280 nan 0.000 0.455 60 D N 0.842 121.360 120.400 0.197 0.000 2.442 60 D HA 0.266 4.916 4.640 0.017 0.000 0.254 60 D C -0.292 176.083 176.300 0.125 0.000 1.069 60 D CA -0.334 53.744 54.000 0.130 0.000 1.017 60 D CB 0.816 41.666 40.800 0.083 0.000 1.172 60 D HN 0.403 nan 8.370 nan 0.000 0.561 61 Q N -0.598 119.253 119.800 0.084 0.000 2.480 61 Q HA -0.157 4.193 4.340 0.017 0.000 0.265 61 Q C -0.251 175.787 176.000 0.063 0.000 1.072 61 Q CA 0.556 56.400 55.803 0.067 0.000 1.018 61 Q CB -1.327 27.449 28.738 0.064 0.000 1.433 61 Q HN 0.435 nan 8.270 nan 0.000 0.513 62 I N 0.742 121.348 120.570 0.060 0.000 2.779 62 I HA 0.119 4.299 4.170 0.017 0.000 0.285 62 I C 1.162 177.288 176.117 0.015 0.000 1.134 62 I CA -0.741 60.578 61.300 0.033 0.000 1.398 62 I CB 0.131 38.137 38.000 0.011 0.000 1.404 62 I HN 0.106 nan 8.210 nan 0.000 0.587 63 I N 6.653 127.226 120.570 0.005 0.000 2.291 63 I HA 0.251 4.431 4.170 0.017 0.000 0.292 63 I C -0.440 175.674 176.117 -0.004 0.000 1.064 63 I CA 0.019 61.322 61.300 0.005 0.000 1.269 63 I CB -0.300 37.704 38.000 0.006 0.000 1.418 63 I HN 0.231 nan 8.210 nan 0.000 0.485 64 I N 7.534 128.103 120.570 -0.000 0.000 2.362 64 I HA 0.363 4.543 4.170 0.017 0.000 0.289 64 I C -0.008 176.113 176.117 0.005 0.000 0.994 64 I CA -0.274 61.022 61.300 -0.006 0.000 1.158 64 I CB 1.141 39.135 38.000 -0.010 0.000 1.315 64 I HN 0.430 nan 8.210 nan 0.000 0.451 65 E N 6.826 127.029 120.200 0.006 0.000 2.109 65 E HA 0.447 4.807 4.350 0.017 0.000 0.278 65 E C -0.724 175.881 176.600 0.008 0.000 0.954 65 E CA -0.454 55.958 56.400 0.020 0.000 0.779 65 E CB 2.358 32.072 29.700 0.023 0.000 1.093 65 E HN 0.551 nan 8.360 nan 0.000 0.401 66 I N 2.704 123.276 120.570 0.003 0.000 2.382 66 I HA 0.172 4.352 4.170 0.017 0.000 0.285 66 I C -0.021 176.046 176.117 -0.084 0.000 1.007 66 I CA -0.452 60.822 61.300 -0.042 0.000 1.142 66 I CB 0.864 38.825 38.000 -0.065 0.000 1.289 66 I HN 0.768 nan 8.210 nan 0.000 0.453 67 C N 6.826 126.098 119.300 -0.046 0.000 3.563 67 C HA -0.160 4.310 4.460 0.017 0.000 0.284 67 C C 1.610 176.669 174.990 0.115 0.000 1.356 67 C CA 0.902 59.911 59.018 -0.015 0.000 2.166 67 C CB -2.506 25.189 27.740 -0.076 0.000 1.399 67 C HN 1.633 nan 8.230 nan 0.000 0.583 68 G N 0.863 109.742 108.800 0.132 0.000 2.212 68 G HA2 -0.246 3.724 3.960 0.017 0.000 0.266 68 G HA3 -0.246 3.724 3.960 0.017 0.000 0.266 68 G C -0.201 174.848 174.900 0.248 0.000 0.978 68 G CA 0.921 46.124 45.100 0.172 0.000 0.632 68 G HN 1.184 nan 8.290 nan 0.000 0.537 69 H N 0.624 119.694 119.070 -0.000 0.000 2.483 69 H HA 0.694 5.261 4.556 0.017 0.000 0.338 69 H C 0.561 175.889 175.328 0.000 0.000 1.152 69 H CA -0.563 55.486 56.048 0.001 0.000 1.264 69 H CB 0.868 30.631 29.762 0.001 0.000 1.510 69 H HN 0.270 nan 8.280 nan 0.000 0.530 70 K N 0.876 121.351 120.400 0.124 0.000 2.118 70 K HA 0.844 5.174 4.320 0.017 0.000 0.254 70 K C -0.605 176.031 176.600 0.059 0.000 0.961 70 K CA -0.980 55.347 56.287 0.068 0.000 0.876 70 K CB 2.230 34.754 32.500 0.041 0.000 1.077 70 K HN 0.713 nan 8.250 nan 0.000 0.440 71 A N 1.740 124.583 122.820 0.038 0.000 2.610 71 A HA 0.710 5.040 4.320 0.017 0.000 0.291 71 A C -1.813 175.785 177.584 0.023 0.000 1.086 71 A CA -0.694 51.361 52.037 0.031 0.000 0.677 71 A CB 1.288 20.304 19.000 0.027 0.000 1.278 71 A HN 0.689 nan 8.150 nan 0.000 0.414 72 I N 0.140 120.724 120.570 0.023 0.000 2.571 72 I HA 0.702 4.882 4.170 0.017 0.000 0.289 72 I C 0.144 176.277 176.117 0.027 0.000 1.115 72 I CA 0.573 61.888 61.300 0.025 0.000 1.045 72 I CB 2.093 40.109 38.000 0.025 0.000 1.238 72 I HN 1.374 nan 8.210 nan 0.000 0.424 73 G N 3.431 112.250 108.800 0.032 0.000 2.428 73 G HA2 0.325 4.295 3.960 0.017 0.000 0.305 73 G HA3 0.325 4.295 3.960 0.017 0.000 0.305 73 G C -1.462 173.468 174.900 0.050 0.000 1.260 73 G CA -0.511 44.610 45.100 0.036 0.000 0.853 73 G HN 0.387 nan 8.290 nan 0.000 0.480 74 T N 0.378 114.963 114.554 0.052 0.000 2.771 74 T HA 0.585 4.944 4.350 0.017 0.000 0.291 74 T C -0.435 174.303 174.700 0.063 0.000 0.954 74 T CA -0.229 61.914 62.100 0.072 0.000 1.045 74 T CB 1.600 70.506 68.868 0.064 0.000 0.917 74 T HN 0.529 nan 8.240 nan 0.000 0.484 75 V N 4.391 124.357 119.914 0.086 0.000 2.588 75 V HA 0.480 4.610 4.120 0.017 0.000 0.304 75 V C -0.882 175.274 176.094 0.104 0.000 1.042 75 V CA -0.881 61.450 62.300 0.052 0.000 0.877 75 V CB 1.823 33.643 31.823 -0.005 0.000 0.996 75 V HN 0.640 nan 8.190 nan 0.000 0.425 76 L N 5.461 126.722 121.223 0.063 0.000 2.325 76 L HA 0.628 4.978 4.340 0.017 0.000 0.281 76 L C -0.313 176.571 176.870 0.023 0.000 1.004 76 L CA -0.123 54.759 54.840 0.071 0.000 0.823 76 L CB 1.909 43.997 42.059 0.049 0.000 1.236 76 L HN 0.385 nan 8.230 nan 0.000 0.415 77 V N 2.969 122.894 119.914 0.019 0.000 2.417 77 V HA 0.978 5.108 4.120 0.017 0.000 0.291 77 V C 0.382 176.451 176.094 -0.042 0.000 1.024 77 V CA -0.038 62.238 62.300 -0.041 0.000 0.861 77 V CB 1.172 32.941 31.823 -0.090 0.000 0.985 77 V HN 0.897 nan 8.190 nan 0.000 0.436 78 G N 5.230 114.005 108.800 -0.041 0.000 2.578 78 G HA2 0.461 4.431 3.960 0.017 0.000 0.302 78 G HA3 0.461 4.431 3.960 0.017 0.000 0.302 78 G C -2.961 171.921 174.900 -0.029 0.000 1.243 78 G CA -0.379 44.700 45.100 -0.035 0.000 0.843 78 G HN 0.394 nan 8.290 nan 0.000 0.486 79 P HA 0.199 nan 4.420 nan 0.000 0.214 79 P C 0.316 177.607 177.300 -0.016 0.000 1.807 79 P CA 0.185 63.276 63.100 -0.015 0.000 0.921 79 P CB -0.036 31.659 31.700 -0.007 0.000 1.835 80 T N 1.945 116.487 114.554 -0.021 0.000 2.860 80 T HA 0.189 4.549 4.350 0.017 0.000 0.299 80 T C -0.936 173.751 174.700 -0.022 0.000 1.045 80 T CA -1.394 60.693 62.100 -0.023 0.000 1.071 80 T CB 0.348 69.201 68.868 -0.026 0.000 0.985 80 T HN 0.104 nan 8.240 nan 0.000 0.537 81 P HA 0.218 nan 4.420 nan 0.000 0.240 81 P C -0.041 177.246 177.300 -0.021 0.000 1.190 81 P CA 0.250 63.338 63.100 -0.020 0.000 0.781 81 P CB 0.293 31.982 31.700 -0.019 0.000 0.931 82 V N 0.114 120.014 119.914 -0.023 0.000 3.120 82 V HA 0.312 4.442 4.120 0.017 0.000 0.303 82 V C -1.375 174.704 176.094 -0.026 0.000 1.238 82 V CA -1.044 61.242 62.300 -0.023 0.000 1.008 82 V CB 2.302 34.111 31.823 -0.022 0.000 1.064 82 V HN -0.159 nan 8.190 nan 0.000 0.434 83 N N 4.153 122.837 118.700 -0.027 0.000 2.483 83 N HA 0.418 5.168 4.740 0.017 0.000 0.264 83 N C -0.744 174.749 175.510 -0.028 0.000 1.197 83 N CA 0.387 53.419 53.050 -0.029 0.000 0.927 83 N CB 0.954 39.423 38.487 -0.031 0.000 1.065 83 N HN 0.561 nan 8.380 nan 0.000 0.461 84 I N 3.266 123.819 120.570 -0.028 0.000 2.410 84 I HA 0.248 4.428 4.170 0.017 0.000 0.286 84 I C -0.348 175.753 176.117 -0.026 0.000 1.009 84 I CA -0.666 60.618 61.300 -0.027 0.000 1.111 84 I CB 1.483 39.467 38.000 -0.027 0.000 1.262 84 I HN 0.172 nan 8.210 nan 0.000 0.443 85 I N 5.569 126.124 120.570 -0.026 0.000 2.325 85 I HA 0.390 4.570 4.170 0.017 0.000 0.291 85 I C 0.886 176.990 176.117 -0.022 0.000 1.019 85 I CA 0.154 61.439 61.300 -0.025 0.000 1.302 85 I CB 0.661 38.643 38.000 -0.030 0.000 1.401 85 I HN 0.616 nan 8.210 nan 0.000 0.485 86 G N 5.726 114.517 108.800 -0.016 0.000 2.795 86 G HA2 0.409 4.378 3.960 0.017 0.000 0.267 86 G HA3 0.409 4.378 3.960 0.017 0.000 0.267 86 G C 0.810 175.704 174.900 -0.010 0.000 1.362 86 G CA -0.510 44.582 45.100 -0.014 0.000 1.048 86 G HN 0.536 nan 8.290 nan 0.000 0.547 87 R N 0.043 120.539 120.500 -0.007 0.000 2.152 87 R HA -0.117 4.233 4.340 0.017 0.000 0.232 87 R C 2.402 178.703 176.300 0.001 0.000 1.117 87 R CA 1.470 57.568 56.100 -0.003 0.000 0.981 87 R CB -0.052 30.248 30.300 -0.001 0.000 0.870 87 R HN 0.649 nan 8.270 nan 0.000 0.451 88 N N 0.771 119.473 118.700 0.004 0.000 2.244 88 N HA -0.178 4.572 4.740 0.017 0.000 0.183 88 N C 1.586 177.100 175.510 0.007 0.000 1.016 88 N CA 1.405 54.460 53.050 0.009 0.000 0.866 88 N CB -0.361 38.134 38.487 0.014 0.000 0.980 88 N HN 0.267 nan 8.380 nan 0.000 0.430 89 L N -0.601 120.624 121.223 0.002 0.000 2.200 89 L HA 0.088 4.438 4.340 0.017 0.000 0.200 89 L C 2.059 178.926 176.870 -0.006 0.000 1.072 89 L CA 0.073 54.913 54.840 -0.000 0.000 0.787 89 L CB -0.437 41.618 42.059 -0.006 0.000 0.957 89 L HN -0.011 nan 8.230 nan 0.000 0.459 90 L N 0.585 121.800 121.223 -0.013 0.000 2.123 90 L HA -0.285 4.065 4.340 0.017 0.000 0.217 90 L C 2.854 179.720 176.870 -0.006 0.000 1.081 90 L CA 2.646 57.475 54.840 -0.017 0.000 0.772 90 L CB -1.416 40.633 42.059 -0.016 0.000 0.890 90 L HN 0.499 nan 8.230 nan 0.000 0.437 91 T N -4.514 110.041 114.554 0.002 0.000 2.821 91 T HA -0.255 4.105 4.350 0.017 0.000 0.267 91 T C 1.837 176.546 174.700 0.015 0.000 1.046 91 T CA 1.295 63.400 62.100 0.008 0.000 1.139 91 T CB -0.364 68.510 68.868 0.010 0.000 0.871 91 T HN 0.367 nan 8.240 nan 0.000 0.454 92 Q N 0.924 120.733 119.800 0.015 0.000 2.167 92 Q HA 0.061 4.410 4.340 0.017 0.000 0.202 92 Q C 2.130 178.155 176.000 0.041 0.000 0.970 92 Q CA 1.277 57.095 55.803 0.025 0.000 0.855 92 Q CB -0.349 28.403 28.738 0.023 0.000 0.911 92 Q HN 0.899 nan 8.270 nan 0.000 0.438 93 I N -4.571 116.018 120.570 0.032 0.000 3.812 93 I HA 0.374 4.554 4.170 0.017 0.000 0.320 93 I C 0.887 177.046 176.117 0.070 0.000 1.276 93 I CA 0.534 61.875 61.300 0.068 0.000 1.164 93 I CB -0.030 37.934 38.000 -0.060 0.000 1.009 93 I HN 0.174 nan 8.210 nan 0.000 0.431 94 G N 1.317 110.141 108.800 0.040 0.000 2.147 94 G HA2 -0.253 3.717 3.960 0.017 0.000 0.244 94 G HA3 -0.253 3.717 3.960 0.017 0.000 0.244 94 G C 0.268 175.179 174.900 0.018 0.000 1.005 94 G CA 0.037 45.157 45.100 0.034 0.000 0.713 94 G HN 0.544 nan 8.290 nan 0.000 0.515 95 C N 1.069 120.369 119.300 -0.000 0.000 2.689 95 C HA 0.714 5.184 4.460 0.017 0.000 0.409 95 C C 1.083 176.076 174.990 0.005 0.000 1.293 95 C CA 0.696 59.711 59.018 -0.004 0.000 2.136 95 C CB 0.298 28.026 27.740 -0.020 0.000 2.719 95 C HN 0.969 nan 8.230 nan 0.000 0.644 96 T N 0.728 115.287 114.554 0.009 0.000 2.900 96 T HA 0.585 4.945 4.350 0.017 0.000 0.303 96 T C -1.003 173.711 174.700 0.025 0.000 1.142 96 T CA -0.773 61.336 62.100 0.014 0.000 1.007 96 T CB 1.005 69.880 68.868 0.011 0.000 1.156 96 T HN 0.270 nan 8.240 nan 0.000 0.490 97 L N 2.258 123.506 121.223 0.041 0.000 2.334 97 L HA 0.693 5.043 4.340 0.017 0.000 0.277 97 L C -0.814 176.112 176.870 0.094 0.000 1.075 97 L CA -0.025 54.860 54.840 0.076 0.000 0.804 97 L CB 0.852 42.970 42.059 0.097 0.000 1.174 97 L HN 0.831 nan 8.230 nan 0.000 0.438 98 N N 3.649 122.421 118.700 0.120 0.000 2.406 98 N HA 0.662 5.412 4.740 0.017 0.000 0.283 98 N C -1.253 174.372 175.510 0.192 0.000 1.074 98 N CA -0.512 52.588 53.050 0.083 0.000 0.916 98 N CB 1.623 40.124 38.487 0.023 0.000 1.639 98 N HN 0.390 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574