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 2cz4_1_C DATA FIRST_RESID 2 DATA SEQUENCE DLVPLKLVTI VAESLLEKRL VEEVKRLGAK GYTITPARGE GSXXXXXXXX DATA SEQUENCE EGQNIRLETI VSEEVALRIL QRLQEEYFPH YAVIAYVENV WVVRGEKYV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.361 176.300 0.102 0.000 2.045 2 D CA 0.000 54.042 54.000 0.070 0.000 0.868 2 D CB 0.000 40.828 40.800 0.047 0.000 0.688 3 L N 2.646 123.961 121.223 0.154 0.000 2.349 3 L HA 0.728 5.068 4.340 -0.001 0.000 0.278 3 L C -0.165 176.891 176.870 0.310 0.000 0.996 3 L CA -1.070 53.918 54.840 0.247 0.000 0.825 3 L CB 1.873 44.115 42.059 0.306 0.000 1.243 3 L HN 0.244 nan 8.230 nan 0.000 0.412 4 V N 1.802 121.800 119.914 0.141 0.000 2.914 4 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 4 V C -2.697 173.060 176.094 -0.560 0.000 1.084 4 V CA -2.331 59.874 62.300 -0.158 0.000 0.963 4 V CB 1.912 33.670 31.823 -0.109 0.000 1.025 4 V HN 0.508 nan 8.190 nan 0.000 0.432 5 P HA 0.532 nan 4.420 nan 0.000 0.281 5 P C -1.044 175.933 177.300 -0.538 0.000 1.252 5 P CA -0.085 62.245 63.100 -1.285 0.000 0.778 5 P CB 1.597 32.411 31.700 -1.477 0.000 0.895 6 L N 2.074 123.081 121.223 -0.362 0.000 2.503 6 L HA 0.584 4.924 4.340 -0.001 0.000 0.248 6 L C -0.110 176.678 176.870 -0.137 0.000 1.126 6 L CA -1.158 53.570 54.840 -0.188 0.000 0.929 6 L CB 1.638 43.624 42.059 -0.123 0.000 1.544 6 L HN 0.135 nan 8.230 nan 0.000 0.404 7 K N 1.427 121.770 120.400 -0.094 0.000 2.259 7 K HA 0.614 4.933 4.320 -0.001 0.000 0.249 7 K C -1.417 175.139 176.600 -0.074 0.000 0.942 7 K CA -0.673 55.575 56.287 -0.064 0.000 0.816 7 K CB 2.475 34.947 32.500 -0.046 0.000 1.155 7 K HN 0.291 nan 8.250 nan 0.000 0.428 8 L N 2.400 123.591 121.223 -0.054 0.000 2.294 8 L HA 0.360 4.700 4.340 -0.001 0.000 0.283 8 L C -1.177 175.645 176.870 -0.081 0.000 1.015 8 L CA -0.643 54.153 54.840 -0.074 0.000 0.831 8 L CB 1.478 43.509 42.059 -0.048 0.000 1.217 8 L HN 0.281 nan 8.230 nan 0.000 0.420 9 V N 4.293 124.141 119.914 -0.110 0.000 2.427 9 V HA 0.557 4.677 4.120 -0.001 0.000 0.286 9 V C 0.191 176.152 176.094 -0.221 0.000 1.034 9 V CA -0.323 61.891 62.300 -0.144 0.000 0.893 9 V CB 1.655 33.417 31.823 -0.103 0.000 0.982 9 V HN 0.845 nan 8.190 nan 0.000 0.452 10 T N 6.524 120.835 114.554 -0.405 0.000 2.807 10 T HA 0.711 5.060 4.350 -0.001 0.000 0.279 10 T C -0.462 173.985 174.700 -0.421 0.000 0.993 10 T CA -0.188 61.613 62.100 -0.499 0.000 0.970 10 T CB 1.047 69.359 68.868 -0.926 0.000 0.950 10 T HN 0.403 nan 8.240 nan 0.000 0.441 11 I N 2.662 123.089 120.570 -0.239 0.000 2.499 11 I HA 0.499 4.669 4.170 -0.001 0.000 0.288 11 I C -0.784 175.266 176.117 -0.112 0.000 1.048 11 I CA -1.134 60.077 61.300 -0.150 0.000 1.062 11 I CB 2.150 40.063 38.000 -0.144 0.000 1.238 11 I HN 0.252 nan 8.210 nan 0.000 0.426 12 V N 5.166 125.039 119.914 -0.068 0.000 2.417 12 V HA 0.923 5.043 4.120 -0.001 0.000 0.291 12 V C 0.075 176.126 176.094 -0.072 0.000 1.024 12 V CA -0.227 62.046 62.300 -0.045 0.000 0.861 12 V CB 1.355 33.186 31.823 0.013 0.000 0.985 12 V HN 0.924 nan 8.190 nan 0.000 0.436 13 A N 3.305 126.077 122.820 -0.079 0.000 2.581 13 A HA 0.672 4.992 4.320 -0.001 0.000 0.290 13 A C -0.608 176.932 177.584 -0.074 0.000 1.119 13 A CA -0.690 51.292 52.037 -0.092 0.000 0.670 13 A CB 0.991 19.903 19.000 -0.147 0.000 1.280 13 A HN 0.730 nan 8.150 nan 0.000 0.425 14 E N 0.339 120.497 120.200 -0.069 0.000 2.452 14 E HA 0.127 4.477 4.350 -0.001 0.000 0.261 14 E C 1.379 177.938 176.600 -0.068 0.000 0.987 14 E CA 0.521 56.890 56.400 -0.051 0.000 0.926 14 E CB 0.553 30.230 29.700 -0.037 0.000 0.934 14 E HN 0.757 nan 8.360 nan 0.000 0.452 15 S N 4.525 120.198 115.700 -0.046 0.000 2.400 15 S HA -0.190 4.280 4.470 -0.001 0.000 0.232 15 S C 1.788 176.355 174.600 -0.055 0.000 1.025 15 S CA 0.803 58.976 58.200 -0.046 0.000 0.993 15 S CB -0.150 63.035 63.200 -0.026 0.000 0.808 15 S HN 0.646 nan 8.310 nan 0.000 0.478 16 L N 0.325 121.516 121.223 -0.054 0.000 2.456 16 L HA 0.138 4.478 4.340 -0.001 0.000 0.224 16 L C 2.089 178.904 176.870 -0.092 0.000 1.148 16 L CA 0.636 55.443 54.840 -0.055 0.000 0.825 16 L CB -0.386 41.653 42.059 -0.035 0.000 0.937 16 L HN 0.349 nan 8.230 nan 0.000 0.450 17 L N -0.617 120.524 121.223 -0.135 0.000 2.554 17 L HA -0.086 4.254 4.340 -0.001 0.000 0.226 17 L C 2.309 179.081 176.870 -0.163 0.000 1.137 17 L CA 0.220 54.946 54.840 -0.189 0.000 0.863 17 L CB -0.135 41.759 42.059 -0.276 0.000 0.985 17 L HN 0.308 nan 8.230 nan 0.000 0.451 18 E N 0.565 120.690 120.200 -0.126 0.000 2.049 18 E HA -0.303 4.047 4.350 -0.001 0.000 0.198 18 E C 2.140 178.656 176.600 -0.140 0.000 1.007 18 E CA 1.389 57.713 56.400 -0.126 0.000 0.809 18 E CB 0.165 29.819 29.700 -0.076 0.000 0.749 18 E HN 0.151 nan 8.360 nan 0.000 0.450 19 K N 0.738 121.079 120.400 -0.099 0.000 2.009 19 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 19 K C 2.229 178.771 176.600 -0.097 0.000 1.049 19 K CA 1.582 57.818 56.287 -0.086 0.000 0.929 19 K CB -0.261 32.209 32.500 -0.049 0.000 0.714 19 K HN 0.150 nan 8.250 nan 0.000 0.440 20 R N 0.163 120.615 120.500 -0.079 0.000 2.081 20 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 20 R C 2.561 178.796 176.300 -0.108 0.000 1.131 20 R CA 1.238 57.315 56.100 -0.038 0.000 0.960 20 R CB -0.332 29.998 30.300 0.049 0.000 0.856 20 R HN 0.167 nan 8.270 nan 0.000 0.436 21 L N 0.107 121.198 121.223 -0.219 0.000 2.046 21 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 21 L C 2.410 179.105 176.870 -0.291 0.000 1.077 21 L CA 0.927 55.575 54.840 -0.321 0.000 0.747 21 L CB -0.441 41.409 42.059 -0.349 0.000 0.896 21 L HN 0.037 nan 8.230 nan 0.000 0.432 22 V N 0.037 119.755 119.914 -0.326 0.000 2.343 22 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 22 V C 2.373 178.301 176.094 -0.276 0.000 1.051 22 V CA 1.876 63.898 62.300 -0.463 0.000 1.036 22 V CB -0.443 31.043 31.823 -0.561 0.000 0.654 22 V HN 0.477 nan 8.190 nan 0.000 0.451 23 E N -0.404 119.694 120.200 -0.169 0.000 2.106 23 E HA -0.264 4.086 4.350 -0.001 0.000 0.192 23 E C 2.196 178.756 176.600 -0.067 0.000 0.984 23 E CA 1.282 57.629 56.400 -0.089 0.000 0.806 23 E CB -0.069 29.602 29.700 -0.048 0.000 0.750 23 E HN 0.580 nan 8.360 nan 0.000 0.458 24 E N 0.539 120.693 120.200 -0.077 0.000 2.047 24 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 24 E C 2.192 178.755 176.600 -0.062 0.000 0.987 24 E CA 1.392 57.766 56.400 -0.044 0.000 0.799 24 E CB 0.007 29.676 29.700 -0.051 0.000 0.752 24 E HN 0.226 nan 8.360 nan 0.000 0.449 25 V N -0.860 118.989 119.914 -0.109 0.000 2.427 25 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 25 V C 1.950 178.019 176.094 -0.042 0.000 1.051 25 V CA 1.807 64.058 62.300 -0.081 0.000 1.048 25 V CB -0.515 31.243 31.823 -0.107 0.000 0.666 25 V HN 0.098 nan 8.190 nan 0.000 0.456 26 K N 0.304 120.675 120.400 -0.048 0.000 2.057 26 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 26 K C 2.508 179.107 176.600 -0.001 0.000 1.050 26 K CA 1.725 58.008 56.287 -0.007 0.000 0.935 26 K CB -0.280 32.217 32.500 -0.005 0.000 0.715 26 K HN 0.474 nan 8.250 nan 0.000 0.439 27 R N 1.201 121.695 120.500 -0.010 0.000 2.081 27 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 27 R C 1.787 178.089 176.300 0.003 0.000 1.131 27 R CA 1.156 57.256 56.100 -0.001 0.000 0.960 27 R CB -0.116 30.185 30.300 0.001 0.000 0.856 27 R HN 0.126 nan 8.270 nan 0.000 0.436 28 L N -0.594 120.629 121.223 -0.001 0.000 2.627 28 L HA 0.189 4.528 4.340 -0.001 0.000 0.233 28 L C 1.138 178.010 176.870 0.003 0.000 1.144 28 L CA 0.597 55.438 54.840 0.001 0.000 0.892 28 L CB 0.518 42.576 42.059 -0.001 0.000 1.039 28 L HN 0.671 nan 8.230 nan 0.000 0.442 29 G N -0.694 108.110 108.800 0.008 0.000 2.255 29 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.196 29 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.196 29 G C 0.386 175.304 174.900 0.030 0.000 0.998 29 G CA -0.224 44.885 45.100 0.016 0.000 0.656 29 G HN 0.397 nan 8.290 nan 0.000 0.490 30 A N 0.448 123.286 122.820 0.030 0.000 2.477 30 A HA 0.623 4.942 4.320 -0.001 0.000 0.246 30 A C 0.887 178.527 177.584 0.093 0.000 1.078 30 A CA 0.808 52.879 52.037 0.057 0.000 0.770 30 A CB 0.237 19.261 19.000 0.041 0.000 1.011 30 A HN 0.347 nan 8.150 nan 0.000 0.494 31 K N 1.515 122.000 120.400 0.142 0.000 2.570 31 K HA 0.394 4.714 4.320 -0.001 0.000 0.210 31 K C 0.420 177.140 176.600 0.201 0.000 1.048 31 K CA 0.495 56.871 56.287 0.148 0.000 1.167 31 K CB 0.386 32.956 32.500 0.117 0.000 0.892 31 K HN 1.003 nan 8.250 nan 0.000 0.480 32 G N 0.890 109.821 108.800 0.219 0.000 2.321 32 G HA2 0.296 4.255 3.960 -0.001 0.000 0.298 32 G HA3 0.296 4.255 3.960 -0.001 0.000 0.298 32 G C -2.110 172.923 174.900 0.221 0.000 1.385 32 G CA -0.951 44.267 45.100 0.197 0.000 0.856 32 G HN 0.133 nan 8.290 nan 0.000 0.584 33 Y N -2.554 117.747 120.300 0.001 0.000 2.814 33 Y HA 0.836 5.385 4.550 -0.001 0.000 0.348 33 Y C -0.445 175.434 175.900 -0.036 0.000 1.245 33 Y CA -0.711 57.364 58.100 -0.042 0.000 1.086 33 Y CB 1.032 39.463 38.460 -0.047 0.000 1.373 33 Y HN 1.471 nan 8.280 nan 0.000 0.451 34 T N -0.221 114.335 114.554 0.003 0.000 2.900 34 T HA 0.829 5.179 4.350 -0.001 0.000 0.303 34 T C -1.426 173.331 174.700 0.096 0.000 1.142 34 T CA -0.647 61.413 62.100 -0.067 0.000 1.007 34 T CB 1.920 70.749 68.868 -0.066 0.000 1.156 34 T HN 0.841 nan 8.240 nan 0.000 0.490 35 I N 1.893 122.503 120.570 0.067 0.000 2.545 35 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 35 I C -0.136 175.996 176.117 0.025 0.000 1.040 35 I CA -0.685 60.660 61.300 0.075 0.000 1.068 35 I CB 2.504 40.574 38.000 0.116 0.000 1.251 35 I HN 1.021 nan 8.210 nan 0.000 0.424 36 T N 4.889 119.451 114.554 0.014 0.000 2.912 36 T HA 0.580 4.930 4.350 -0.001 0.000 0.299 36 T C -2.902 171.800 174.700 0.005 0.000 1.052 36 T CA -2.124 59.980 62.100 0.007 0.000 0.996 36 T CB 2.294 71.165 68.868 0.004 0.000 1.070 36 T HN 0.250 nan 8.240 nan 0.000 0.465 37 P HA 0.469 nan 4.420 nan 0.000 0.269 37 P C -1.035 176.268 177.300 0.005 0.000 1.209 37 P CA -0.249 62.853 63.100 0.003 0.000 0.776 37 P CB 0.718 32.420 31.700 0.003 0.000 0.876 38 A N 3.229 126.051 122.820 0.003 0.000 2.549 38 A HA 0.725 5.045 4.320 -0.001 0.000 0.297 38 A C -0.632 176.956 177.584 0.006 0.000 1.061 38 A CA -0.825 51.217 52.037 0.007 0.000 0.690 38 A CB 1.676 20.681 19.000 0.009 0.000 1.287 38 A HN 0.625 nan 8.150 nan 0.000 0.402 39 R N 0.968 121.474 120.500 0.009 0.000 2.771 39 R HA 0.836 5.176 4.340 -0.001 0.000 0.274 39 R C 0.108 176.415 176.300 0.011 0.000 0.987 39 R CA -0.536 55.569 56.100 0.008 0.000 0.908 39 R CB 1.963 32.267 30.300 0.007 0.000 1.213 39 R HN 1.039 nan 8.270 nan 0.000 0.468 40 G N -0.083 108.723 108.800 0.010 0.000 3.176 40 G HA2 0.257 4.216 3.960 -0.001 0.000 0.272 40 G HA3 0.257 4.216 3.960 -0.001 0.000 0.272 40 G C -1.226 173.680 174.900 0.010 0.000 1.349 40 G CA -0.870 44.237 45.100 0.011 0.000 0.953 40 G HN 0.663 nan 8.290 nan 0.000 0.559 41 E N -0.468 119.738 120.200 0.010 0.000 2.608 41 E HA 0.320 4.670 4.350 -0.001 0.000 0.259 41 E C 0.953 177.558 176.600 0.008 0.000 0.951 41 E CA 1.233 57.638 56.400 0.009 0.000 0.945 41 E CB -0.125 29.581 29.700 0.009 0.000 0.916 41 E HN 1.614 nan 8.360 nan 0.000 0.477 42 G N 2.854 111.658 108.800 0.007 0.000 2.207 42 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 42 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 42 G C -0.235 174.668 174.900 0.006 0.000 1.053 42 G CA 0.033 45.137 45.100 0.006 0.000 0.764 42 G HN 0.564 nan 8.290 nan 0.000 0.495 53 G N 1.060 109.860 108.800 0.001 0.000 4.782 53 G HA2 0.101 4.060 3.960 -0.001 0.000 0.221 53 G HA3 0.101 4.060 3.960 -0.001 0.000 0.221 53 G C -0.501 174.401 174.900 0.003 0.000 0.706 53 G CA -0.386 44.716 45.100 0.004 0.000 1.108 53 G HN -0.068 nan 8.290 nan 0.000 0.722 54 Q N 0.097 119.897 119.800 -0.000 0.000 2.572 54 Q HA 0.655 4.995 4.340 -0.001 0.000 0.284 54 Q C -0.276 175.719 176.000 -0.008 0.000 1.091 54 Q CA -0.758 55.044 55.803 -0.002 0.000 0.840 54 Q CB 1.154 29.891 28.738 -0.002 0.000 1.433 54 Q HN 0.203 nan 8.270 nan 0.000 0.471 55 N N -0.293 118.402 118.700 -0.009 0.000 2.592 55 N HA 0.684 5.423 4.740 -0.001 0.000 0.292 55 N C -0.634 174.865 175.510 -0.018 0.000 1.260 55 N CA -0.455 52.585 53.050 -0.017 0.000 0.910 55 N CB 1.053 39.532 38.487 -0.014 0.000 1.257 55 N HN 0.582 nan 8.380 nan 0.000 0.569 56 I N -3.112 117.441 120.570 -0.028 0.000 2.865 56 I HA 0.577 4.747 4.170 -0.001 0.000 0.302 56 I C -0.501 175.597 176.117 -0.031 0.000 1.140 56 I CA -1.038 60.248 61.300 -0.025 0.000 1.021 56 I CB 2.738 40.720 38.000 -0.031 0.000 1.233 56 I HN 0.199 nan 8.210 nan 0.000 0.427 57 R N 4.875 125.363 120.500 -0.021 0.000 2.360 57 R HA 0.615 4.954 4.340 -0.001 0.000 0.318 57 R C -2.010 174.271 176.300 -0.031 0.000 0.950 57 R CA -0.651 55.431 56.100 -0.030 0.000 0.837 57 R CB 1.697 31.989 30.300 -0.012 0.000 1.165 57 R HN 0.933 nan 8.270 nan 0.000 0.458 58 L N 3.878 125.066 121.223 -0.059 0.000 2.295 58 L HA 0.471 4.811 4.340 -0.001 0.000 0.285 58 L C -0.898 175.935 176.870 -0.063 0.000 1.035 58 L CA -0.333 54.484 54.840 -0.038 0.000 0.806 58 L CB 1.389 43.396 42.059 -0.088 0.000 1.214 58 L HN 0.725 nan 8.230 nan 0.000 0.426 59 E N 2.626 122.814 120.200 -0.019 0.000 2.248 59 E HA 0.436 4.785 4.350 -0.001 0.000 0.267 59 E C -1.344 175.240 176.600 -0.027 0.000 0.877 59 E CA -0.573 55.793 56.400 -0.058 0.000 0.759 59 E CB 2.411 32.075 29.700 -0.061 0.000 1.182 59 E HN 0.473 nan 8.360 nan 0.000 0.418 60 T N 2.724 117.237 114.554 -0.067 0.000 2.971 60 T HA 0.456 4.806 4.350 -0.001 0.000 0.304 60 T C -1.131 173.489 174.700 -0.134 0.000 1.038 60 T CA -0.535 61.526 62.100 -0.065 0.000 1.007 60 T CB 0.591 69.453 68.868 -0.009 0.000 1.055 60 T HN 0.340 nan 8.240 nan 0.000 0.451 61 I N 5.737 126.162 120.570 -0.243 0.000 2.312 61 I HA 0.536 4.705 4.170 -0.001 0.000 0.291 61 I C 0.223 176.228 176.117 -0.188 0.000 1.031 61 I CA -0.479 60.637 61.300 -0.307 0.000 1.293 61 I CB 0.971 38.584 38.000 -0.645 0.000 1.403 61 I HN 0.486 nan 8.210 nan 0.000 0.484 62 V N 2.235 122.092 119.914 -0.094 0.000 3.182 62 V HA 0.656 4.776 4.120 -0.001 0.000 0.308 62 V C 0.067 176.145 176.094 -0.027 0.000 1.240 62 V CA -0.875 61.410 62.300 -0.025 0.000 1.063 62 V CB 1.512 33.322 31.823 -0.022 0.000 1.076 62 V HN 0.700 nan 8.190 nan 0.000 0.446 63 S N 0.156 115.850 115.700 -0.011 0.000 2.608 63 S HA 0.204 4.674 4.470 -0.001 0.000 0.261 63 S C 0.970 175.550 174.600 -0.033 0.000 1.314 63 S CA 0.364 58.548 58.200 -0.027 0.000 0.992 63 S CB 0.573 63.763 63.200 -0.017 0.000 0.935 63 S HN 1.111 nan 8.310 nan 0.000 0.564 64 E N 0.899 121.075 120.200 -0.040 0.000 2.150 64 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 64 E C 1.430 178.016 176.600 -0.022 0.000 0.985 64 E CA 1.239 57.619 56.400 -0.033 0.000 0.814 64 E CB -0.341 29.338 29.700 -0.034 0.000 0.752 64 E HN 0.846 nan 8.360 nan 0.000 0.466 65 E N 1.672 121.860 120.200 -0.019 0.000 2.072 65 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 65 E C 2.441 179.035 176.600 -0.012 0.000 0.982 65 E CA 0.973 57.365 56.400 -0.013 0.000 0.803 65 E CB -0.602 29.091 29.700 -0.011 0.000 0.755 65 E HN 0.208 nan 8.360 nan 0.000 0.453 66 V N 2.213 122.120 119.914 -0.011 0.000 2.407 66 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 66 V C 2.638 178.723 176.094 -0.015 0.000 1.055 66 V CA 1.699 63.993 62.300 -0.009 0.000 1.049 66 V CB -0.870 30.951 31.823 -0.004 0.000 0.662 66 V HN 0.355 nan 8.190 nan 0.000 0.455 67 A N -0.223 122.585 122.820 -0.020 0.000 1.883 67 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 67 A C 2.200 179.772 177.584 -0.020 0.000 1.186 67 A CA 1.622 53.644 52.037 -0.025 0.000 0.624 67 A CB -0.507 18.477 19.000 -0.027 0.000 0.822 67 A HN 0.400 nan 8.150 nan 0.000 0.444 68 L N -0.772 120.442 121.223 -0.016 0.000 2.141 68 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 68 L C 2.638 179.501 176.870 -0.012 0.000 1.094 68 L CA 1.895 56.727 54.840 -0.014 0.000 0.763 68 L CB -0.976 41.076 42.059 -0.013 0.000 0.908 68 L HN 0.565 nan 8.230 nan 0.000 0.437 69 R N 0.329 120.823 120.500 -0.009 0.000 2.073 69 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 69 R C 2.329 178.628 176.300 -0.001 0.000 1.134 69 R CA 1.343 57.441 56.100 -0.004 0.000 0.952 69 R CB -0.116 30.182 30.300 -0.002 0.000 0.850 69 R HN 0.246 nan 8.270 nan 0.000 0.433 70 I N 0.922 121.487 120.570 -0.009 0.000 2.179 70 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 70 I C 2.211 178.326 176.117 -0.004 0.000 1.088 70 I CA 1.296 62.589 61.300 -0.013 0.000 1.357 70 I CB -0.238 37.743 38.000 -0.032 0.000 1.051 70 I HN 0.251 nan 8.210 nan 0.000 0.409 71 L N -0.006 121.210 121.223 -0.011 0.000 2.083 71 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 71 L C 2.638 179.493 176.870 -0.025 0.000 1.083 71 L CA 1.100 55.931 54.840 -0.015 0.000 0.752 71 L CB -0.564 41.478 42.059 -0.028 0.000 0.899 71 L HN 0.283 nan 8.230 nan 0.000 0.433 72 Q N 0.694 120.484 119.800 -0.016 0.000 2.020 72 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 72 Q C 2.240 178.253 176.000 0.021 0.000 0.982 72 Q CA 1.763 57.558 55.803 -0.014 0.000 0.838 72 Q CB -0.138 28.596 28.738 -0.007 0.000 0.899 72 Q HN 0.152 nan 8.270 nan 0.000 0.423 73 R N -0.202 120.327 120.500 0.048 0.000 2.105 73 R HA -0.071 4.269 4.340 -0.001 0.000 0.239 73 R C 2.085 178.511 176.300 0.209 0.000 1.135 73 R CA 1.598 57.761 56.100 0.105 0.000 0.967 73 R CB -0.628 29.734 30.300 0.104 0.000 0.861 73 R HN 0.440 nan 8.270 nan 0.000 0.442 74 L N 0.041 121.382 121.223 0.196 0.000 2.017 74 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 74 L C 2.779 179.910 176.870 0.434 0.000 1.073 74 L CA 1.946 57.000 54.840 0.358 0.000 0.745 74 L CB -0.653 41.581 42.059 0.292 0.000 0.894 74 L HN 0.417 nan 8.230 nan 0.000 0.432 75 Q N 0.290 120.146 119.800 0.092 0.000 2.096 75 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 75 Q C 1.999 178.055 176.000 0.094 0.000 0.982 75 Q CA 1.900 57.649 55.803 -0.090 0.000 0.850 75 Q CB 0.097 28.698 28.738 -0.229 0.000 0.901 75 Q HN 0.552 nan 8.270 nan 0.000 0.422 76 E N 0.087 120.336 120.200 0.083 0.000 2.008 76 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 76 E C 2.010 178.630 176.600 0.035 0.000 0.986 76 E CA 1.309 57.743 56.400 0.057 0.000 0.807 76 E CB -0.009 29.710 29.700 0.032 0.000 0.766 76 E HN 0.408 nan 8.360 nan 0.000 0.450 77 E N -0.605 119.609 120.200 0.023 0.000 2.170 77 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 77 E C 1.549 177.914 176.600 -0.392 0.000 0.981 77 E CA 0.755 57.022 56.400 -0.221 0.000 0.830 77 E CB 0.201 29.723 29.700 -0.297 0.000 0.775 77 E HN 0.285 nan 8.360 nan 0.000 0.470 78 Y N -1.540 118.836 120.300 0.128 0.000 2.539 78 Y HA 0.082 4.632 4.550 -0.001 0.000 0.284 78 Y C 1.754 177.810 175.900 0.261 0.000 1.134 78 Y CA -0.060 58.181 58.100 0.236 0.000 1.251 78 Y CB -0.264 38.315 38.460 0.198 0.000 1.260 78 Y HN -0.062 nan 8.280 nan 0.000 0.528 79 F N 0.975 121.080 119.950 0.257 0.000 2.154 79 F HA -0.134 4.392 4.527 -0.001 0.000 0.301 79 F C -0.639 175.251 175.800 0.149 0.000 1.087 79 F CA 1.436 59.545 58.000 0.183 0.000 1.274 79 F CB -1.753 37.324 39.000 0.128 0.000 1.009 79 F HN 0.094 nan 8.300 nan 0.000 0.485 80 P HA -0.090 nan 4.420 nan 0.000 0.225 80 P C 0.813 178.255 177.300 0.236 0.000 1.156 80 P CA 1.609 64.879 63.100 0.282 0.000 0.787 80 P CB -0.052 31.847 31.700 0.332 0.000 0.802 81 H N -4.282 114.692 119.070 -0.160 0.000 2.885 81 H HA 0.200 4.755 4.556 -0.001 0.000 0.260 81 H C -0.024 174.929 175.328 -0.624 0.000 0.985 81 H CA 0.003 55.778 56.048 -0.455 0.000 1.210 81 H CB 0.450 29.773 29.762 -0.732 0.000 1.466 81 H HN 0.150 nan 8.280 nan 0.000 0.493 82 Y N 0.189 120.556 120.300 0.113 0.000 2.602 82 Y HA 0.531 5.081 4.550 -0.001 0.000 0.342 82 Y C -0.244 175.619 175.900 -0.063 0.000 1.029 82 Y CA -1.495 56.623 58.100 0.030 0.000 1.080 82 Y CB 1.281 39.770 38.460 0.050 0.000 1.284 82 Y HN -0.075 nan 8.280 nan 0.000 0.485 83 A N 1.780 124.661 122.820 0.100 0.000 2.415 83 A HA 0.559 4.878 4.320 -0.001 0.000 0.309 83 A C -0.718 176.801 177.584 -0.109 0.000 1.356 83 A CA -0.355 51.668 52.037 -0.024 0.000 0.998 83 A CB -0.543 18.459 19.000 0.004 0.000 1.145 83 A HN 0.673 nan 8.150 nan 0.000 0.545 84 V N 3.814 123.534 119.914 -0.323 0.000 2.962 84 V HA 0.807 4.927 4.120 -0.001 0.000 0.313 84 V C -0.981 174.842 176.094 -0.452 0.000 1.099 84 V CA -0.961 61.087 62.300 -0.420 0.000 0.971 84 V CB 1.890 33.399 31.823 -0.523 0.000 1.028 84 V HN 0.648 nan 8.190 nan 0.000 0.430 85 I N 4.975 125.459 120.570 -0.144 0.000 2.465 85 I HA 0.882 5.052 4.170 -0.001 0.000 0.291 85 I C -0.055 176.180 176.117 0.197 0.000 1.014 85 I CA -0.550 60.813 61.300 0.105 0.000 1.093 85 I CB 1.915 39.999 38.000 0.140 0.000 1.267 85 I HN 0.942 nan 8.210 nan 0.000 0.431 86 A N 6.025 129.084 122.820 0.399 0.000 2.488 86 A HA 0.873 5.193 4.320 -0.001 0.000 0.298 86 A C -1.502 176.244 177.584 0.271 0.000 1.044 86 A CA -0.448 51.736 52.037 0.244 0.000 0.693 86 A CB 1.264 20.455 19.000 0.317 0.000 1.272 86 A HN 0.753 nan 8.150 nan 0.000 0.402 87 Y N -0.943 119.397 120.300 0.068 0.000 2.689 87 Y HA 0.790 5.340 4.550 -0.001 0.000 0.333 87 Y C -1.165 174.746 175.900 0.018 0.000 1.208 87 Y CA -1.519 56.604 58.100 0.038 0.000 1.055 87 Y CB 0.944 39.428 38.460 0.039 0.000 1.304 87 Y HN 0.652 nan 8.280 nan 0.000 0.455 88 V N 0.242 120.293 119.914 0.227 0.000 2.823 88 V HA 0.684 4.804 4.120 -0.001 0.000 0.312 88 V C -0.893 175.304 176.094 0.171 0.000 1.072 88 V CA -1.008 61.359 62.300 0.111 0.000 0.937 88 V CB 1.747 33.602 31.823 0.055 0.000 1.013 88 V HN 0.871 nan 8.190 nan 0.000 0.430 89 E N 1.310 121.578 120.200 0.113 0.000 2.343 89 E HA 0.417 4.767 4.350 -0.001 0.000 0.270 89 E C -1.245 175.392 176.600 0.061 0.000 0.895 89 E CA -0.973 55.492 56.400 0.109 0.000 0.767 89 E CB 2.380 32.159 29.700 0.131 0.000 1.248 89 E HN 0.718 nan 8.360 nan 0.000 0.440 90 N N 1.158 119.899 118.700 0.069 0.000 2.472 90 N HA 0.350 5.089 4.740 -0.001 0.000 0.277 90 N C -1.261 174.305 175.510 0.094 0.000 1.081 90 N CA -0.344 52.745 53.050 0.064 0.000 0.973 90 N CB 1.006 39.551 38.487 0.096 0.000 1.105 90 N HN 0.341 nan 8.380 nan 0.000 0.470 91 V N -0.076 119.869 119.914 0.052 0.000 3.078 91 V HA 0.718 4.837 4.120 -0.001 0.000 0.311 91 V C -1.327 174.813 176.094 0.077 0.000 1.138 91 V CA -1.065 61.300 62.300 0.109 0.000 1.007 91 V CB 1.290 33.140 31.823 0.044 0.000 1.045 91 V HN 0.565 nan 8.190 nan 0.000 0.432 92 W N 1.363 122.669 121.300 0.009 0.000 2.532 92 W HA 0.807 5.467 4.660 0.000 0.000 0.321 92 W C -0.677 175.854 176.519 0.020 0.000 1.037 92 W CA -0.575 56.780 57.345 0.016 0.000 1.220 92 W CB 2.128 31.597 29.460 0.016 0.000 1.361 92 W HN 0.588 nan 8.180 nan 0.000 0.468 93 V N 4.233 124.239 119.914 0.152 0.000 2.555 93 V HA 0.376 4.496 4.120 -0.001 0.000 0.302 93 V C -0.144 176.035 176.094 0.142 0.000 1.038 93 V CA -1.323 61.052 62.300 0.124 0.000 0.887 93 V CB 1.527 33.399 31.823 0.081 0.000 0.991 93 V HN 0.204 nan 8.190 nan 0.000 0.434 94 V N 6.492 126.485 119.914 0.132 0.000 2.521 94 V HA 0.252 4.372 4.120 -0.001 0.000 0.286 94 V C 1.075 177.233 176.094 0.106 0.000 1.034 94 V CA -0.271 62.095 62.300 0.111 0.000 1.045 94 V CB 0.198 32.073 31.823 0.087 0.000 0.974 94 V HN 0.921 nan 8.190 nan 0.000 0.480 95 R N 3.236 123.780 120.500 0.074 0.000 3.516 95 R HA -0.188 4.152 4.340 -0.001 0.000 0.271 95 R C 1.413 177.734 176.300 0.036 0.000 1.098 95 R CA 0.813 56.933 56.100 0.034 0.000 0.732 95 R CB -2.072 28.232 30.300 0.007 0.000 1.152 95 R HN 1.046 nan 8.270 nan 0.000 0.455 96 G N 0.370 109.226 108.800 0.094 0.000 2.509 96 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 96 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 96 G C 1.232 176.175 174.900 0.072 0.000 1.124 96 G CA 0.637 45.842 45.100 0.175 0.000 0.776 96 G HN 0.395 nan 8.290 nan 0.000 0.547 97 E N 0.961 121.159 120.200 -0.004 0.000 2.171 97 E HA -0.184 4.166 4.350 -0.001 0.000 0.197 97 E C 2.354 178.905 176.600 -0.082 0.000 0.997 97 E CA 1.461 57.842 56.400 -0.032 0.000 0.810 97 E CB -0.145 29.535 29.700 -0.034 0.000 0.738 97 E HN 0.745 nan 8.360 nan 0.000 0.467 98 K N -0.421 119.866 120.400 -0.189 0.000 2.442 98 K HA -0.130 4.190 4.320 -0.001 0.000 0.198 98 K C 0.771 177.149 176.600 -0.369 0.000 1.042 98 K CA 1.099 57.201 56.287 -0.309 0.000 0.958 98 K CB -0.110 32.125 32.500 -0.443 0.000 0.766 98 K HN 0.180 nan 8.250 nan 0.000 0.474 99 Y N 0.645 120.931 120.300 -0.022 0.000 2.457 99 Y HA 0.196 4.746 4.550 -0.001 0.000 0.263 99 Y C 1.054 176.939 175.900 -0.025 0.000 1.164 99 Y CA -0.605 57.483 58.100 -0.022 0.000 1.274 99 Y CB 0.481 38.925 38.460 -0.026 0.000 1.097 99 Y HN -0.038 nan 8.280 nan 0.000 0.523 100 V N 0.000 119.955 119.914 0.068 0.000 2.409 100 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 100 V CA 0.000 62.320 62.300 0.034 0.000 1.235 100 V CB 0.000 31.829 31.823 0.010 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556