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 3oqz_1_B DATA FIRST_RESID 22 DATA SEQUENCE SSNYcNQMMK SRNLTKDRcK PVNTFVHESL ADVQAVcSQK NVAcKNGQTN DATA SEQUENCE cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ ANKHIIVAcE GNPYVPVHFD DATA SEQUENCE ASV 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.612 174.600 0.021 0.000 1.055 22 S CA 0.000 58.204 58.200 0.007 0.000 1.107 22 S CB 0.000 63.200 63.200 0.000 0.000 0.593 23 S N 1.136 116.851 115.700 0.025 0.000 2.540 23 S HA 0.335 4.806 4.470 0.002 0.000 0.218 23 S C 0.202 174.832 174.600 0.050 0.000 0.977 23 S CA -0.222 57.997 58.200 0.032 0.000 0.918 23 S CB -0.252 62.963 63.200 0.025 0.000 0.806 23 S HN 0.548 nan 8.310 nan 0.000 0.496 24 N N 0.180 118.917 118.700 0.061 0.000 2.558 24 N HA 0.167 4.908 4.740 0.002 0.000 0.285 24 N C -0.225 175.348 175.510 0.104 0.000 1.112 24 N CA -0.429 52.677 53.050 0.093 0.000 0.857 24 N CB 1.210 39.752 38.487 0.092 0.000 1.376 24 N HN 0.159 nan 8.380 nan 0.000 0.526 25 Y N 3.275 123.574 120.300 -0.002 0.000 2.128 25 Y HA -0.250 4.301 4.550 0.002 0.000 0.284 25 Y C 2.012 177.886 175.900 -0.043 0.000 1.154 25 Y CA 1.938 60.017 58.100 -0.035 0.000 1.149 25 Y CB -0.062 38.377 38.460 -0.036 0.000 0.976 25 Y HN 0.600 nan 8.280 nan 0.000 0.505 26 c N 0.950 119.625 118.600 0.126 0.000 2.432 26 c HA -0.188 4.383 4.570 0.002 0.000 0.277 26 c C 2.426 176.471 174.090 -0.076 0.000 1.249 26 c CA 1.622 57.954 56.329 0.005 0.000 1.725 26 c CB -1.655 40.942 42.510 0.146 0.000 2.028 26 c HN 0.689 nan 8.230 nan 0.000 0.477 27 N N 0.109 118.853 118.700 0.074 0.000 2.149 27 N HA -0.246 4.495 4.740 0.002 0.000 0.188 27 N C 1.897 177.399 175.510 -0.014 0.000 1.019 27 N CA 1.175 54.291 53.050 0.110 0.000 0.857 27 N CB -0.255 38.305 38.487 0.122 0.000 0.997 27 N HN 0.645 nan 8.380 nan 0.000 0.426 28 Q N 0.227 119.969 119.800 -0.097 0.000 2.016 28 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 28 Q C 1.934 177.791 176.000 -0.238 0.000 0.978 28 Q CA 1.169 56.880 55.803 -0.153 0.000 0.833 28 Q CB 0.155 28.785 28.738 -0.180 0.000 0.895 28 Q HN 0.330 nan 8.270 nan 0.000 0.427 29 M N -0.331 119.012 119.600 -0.430 0.000 2.156 29 M HA -0.102 4.379 4.480 0.002 0.000 0.264 29 M C 2.157 178.334 176.300 -0.205 0.000 1.067 29 M CA 1.069 56.056 55.300 -0.523 0.000 1.131 29 M CB -0.683 31.209 32.600 -1.181 0.000 1.368 29 M HN 0.331 nan 8.290 nan 0.000 0.416 30 M N 0.176 119.682 119.600 -0.156 0.000 2.202 30 M HA -0.196 4.285 4.480 0.002 0.000 0.262 30 M C 2.075 178.364 176.300 -0.019 0.000 1.063 30 M CA 1.572 56.807 55.300 -0.109 0.000 1.097 30 M CB -1.331 30.992 32.600 -0.461 0.000 1.382 30 M HN 0.267 nan 8.290 nan 0.000 0.413 31 K N 0.670 121.062 120.400 -0.014 0.000 2.021 31 K HA -0.074 4.247 4.320 0.002 0.000 0.205 31 K C 2.115 178.710 176.600 -0.007 0.000 1.047 31 K CA 1.755 58.052 56.287 0.017 0.000 0.943 31 K CB -0.189 32.324 32.500 0.022 0.000 0.725 31 K HN 0.264 nan 8.250 nan 0.000 0.439 32 S N 0.214 115.885 115.700 -0.048 0.000 2.419 32 S HA -0.066 4.405 4.470 0.002 0.000 0.233 32 S C 1.613 176.195 174.600 -0.030 0.000 1.016 32 S CA 0.505 58.675 58.200 -0.050 0.000 0.974 32 S CB -0.259 62.888 63.200 -0.088 0.000 0.786 32 S HN 0.246 nan 8.310 nan 0.000 0.492 33 R N 1.488 121.980 120.500 -0.014 0.000 2.320 33 R HA 0.242 4.583 4.340 0.002 0.000 0.211 33 R C -0.133 176.188 176.300 0.034 0.000 0.931 33 R CA 0.088 56.206 56.100 0.031 0.000 1.071 33 R CB -1.122 29.247 30.300 0.115 0.000 1.025 33 R HN 0.445 nan 8.270 nan 0.000 0.495 34 N N 0.430 119.147 118.700 0.029 0.000 2.758 34 N HA -0.163 4.578 4.740 0.002 0.000 0.248 34 N C 0.037 175.574 175.510 0.045 0.000 1.076 34 N CA 0.565 53.638 53.050 0.038 0.000 0.696 34 N CB -1.584 36.921 38.487 0.030 0.000 0.979 34 N HN 0.290 nan 8.380 nan 0.000 0.550 35 L N -0.738 120.515 121.223 0.049 0.000 2.700 35 L HA 0.185 4.526 4.340 0.002 0.000 0.234 35 L C 1.295 178.226 176.870 0.102 0.000 1.156 35 L CA 0.850 55.718 54.840 0.046 0.000 0.946 35 L CB 0.153 42.213 42.059 0.001 0.000 1.216 35 L HN 0.305 nan 8.230 nan 0.000 0.493 36 T N -4.925 109.709 114.554 0.133 0.000 3.275 36 T HA 0.115 4.466 4.350 0.002 0.000 0.298 36 T C 1.190 176.040 174.700 0.250 0.000 0.988 36 T CA -0.424 61.806 62.100 0.217 0.000 0.936 36 T CB 0.256 69.268 68.868 0.242 0.000 1.159 36 T HN 0.272 nan 8.240 nan 0.000 0.519 37 K N 1.416 121.917 120.400 0.168 0.000 2.021 37 K HA 0.111 4.432 4.320 0.002 0.000 0.205 37 K C 1.209 177.947 176.600 0.230 0.000 1.047 37 K CA 1.211 57.602 56.287 0.174 0.000 0.943 37 K CB -0.011 32.546 32.500 0.095 0.000 0.725 37 K HN 0.082 nan 8.250 nan 0.000 0.439 38 D N 0.628 121.075 120.400 0.077 0.000 2.392 38 D HA 0.087 4.728 4.640 0.002 0.000 0.206 38 D C 0.298 176.310 176.300 -0.479 0.000 1.046 38 D CA 0.330 54.289 54.000 -0.068 0.000 0.865 38 D CB 0.570 41.339 40.800 -0.052 0.000 0.969 38 D HN 0.347 nan 8.370 nan 0.000 0.509 39 R N -1.504 118.762 120.500 -0.390 0.000 2.747 39 R HA 0.477 4.818 4.340 0.002 0.000 0.272 39 R C -1.327 174.935 176.300 -0.064 0.000 1.032 39 R CA -0.730 55.019 56.100 -0.584 0.000 0.896 39 R CB 0.465 30.550 30.300 -0.358 0.000 1.253 39 R HN -0.230 nan 8.270 nan 0.000 0.461 40 c N 1.921 120.550 118.600 0.050 0.000 2.383 40 c HA 0.260 4.831 4.570 0.002 0.000 0.350 40 c C 0.352 174.527 174.090 0.142 0.000 1.173 40 c CA -0.287 56.144 56.329 0.169 0.000 1.645 40 c CB -0.870 41.696 42.510 0.094 0.000 2.221 40 c HN 0.626 nan 8.230 nan 0.000 0.528 41 K N 4.628 125.140 120.400 0.187 0.000 2.437 41 K HA -0.008 4.313 4.320 0.002 0.000 0.277 41 K C -1.390 175.339 176.600 0.216 0.000 1.073 41 K CA -0.583 55.784 56.287 0.134 0.000 1.105 41 K CB 0.738 33.280 32.500 0.071 0.000 0.881 41 K HN 0.376 nan 8.250 nan 0.000 0.475 42 P HA -0.143 nan 4.420 nan 0.000 0.215 42 P C -0.372 177.024 177.300 0.160 0.000 1.157 42 P CA 0.790 63.959 63.100 0.115 0.000 0.868 42 P CB 0.271 32.002 31.700 0.052 0.000 0.788 43 V N -1.242 118.730 119.914 0.095 0.000 2.841 43 V HA 0.556 4.677 4.120 0.002 0.000 0.310 43 V C -0.663 175.402 176.094 -0.048 0.000 1.090 43 V CA -0.633 61.699 62.300 0.052 0.000 0.930 43 V CB 1.983 33.825 31.823 0.032 0.000 1.014 43 V HN -0.030 nan 8.190 nan 0.000 0.425 44 N N 0.593 119.208 118.700 -0.142 0.000 2.405 44 N HA 0.631 5.372 4.740 0.002 0.000 0.274 44 N C -1.406 173.822 175.510 -0.469 0.000 1.170 44 N CA -0.264 52.581 53.050 -0.341 0.000 0.848 44 N CB 2.551 40.775 38.487 -0.438 0.000 1.629 44 N HN 0.673 nan 8.380 nan 0.000 0.481 45 T N 2.239 116.360 114.554 -0.723 0.000 2.812 45 T HA 0.523 4.874 4.350 0.002 0.000 0.282 45 T C -1.154 173.070 174.700 -0.793 0.000 0.990 45 T CA -0.201 61.446 62.100 -0.754 0.000 0.960 45 T CB 0.125 68.278 68.868 -1.192 0.000 0.948 45 T HN 0.250 nan 8.240 nan 0.000 0.438 46 F N 1.706 121.488 119.950 -0.279 0.000 2.458 46 F HA 0.645 5.173 4.527 0.002 0.000 0.330 46 F C 0.107 175.665 175.800 -0.403 0.000 1.082 46 F CA -0.998 56.854 58.000 -0.246 0.000 0.995 46 F CB 1.451 40.411 39.000 -0.066 0.000 1.170 46 F HN 0.155 nan 8.300 nan 0.000 0.478 47 V N 2.986 122.804 119.914 -0.160 0.000 2.409 47 V HA 0.249 4.370 4.120 0.002 0.000 0.291 47 V C -0.449 175.497 176.094 -0.247 0.000 1.020 47 V CA -0.878 61.291 62.300 -0.219 0.000 0.848 47 V CB 1.186 32.992 31.823 -0.029 0.000 0.990 47 V HN 0.638 nan 8.190 nan 0.000 0.430 48 H N 4.250 123.357 119.070 0.063 0.000 2.652 48 H HA 0.551 5.108 4.556 0.001 0.000 0.233 48 H C -0.319 175.026 175.328 0.028 0.000 1.762 48 H CA -0.276 55.794 56.048 0.038 0.000 1.285 48 H CB 0.413 30.176 29.762 0.001 0.000 1.668 48 H HN 0.605 nan 8.280 nan 0.000 0.550 49 E N 0.850 121.105 120.200 0.093 0.000 2.456 49 E HA 0.207 4.558 4.350 0.002 0.000 0.276 49 E C -0.162 176.470 176.600 0.055 0.000 0.981 49 E CA -0.821 55.620 56.400 0.068 0.000 0.814 49 E CB 1.836 31.566 29.700 0.050 0.000 1.382 49 E HN 0.412 nan 8.360 nan 0.000 0.459 50 S N 0.135 115.861 115.700 0.042 0.000 2.576 50 S HA 0.041 4.512 4.470 0.002 0.000 0.276 50 S C 1.224 175.841 174.600 0.029 0.000 1.339 50 S CA -0.514 57.706 58.200 0.034 0.000 1.039 50 S CB 0.609 63.825 63.200 0.028 0.000 0.902 50 S HN 0.565 nan 8.310 nan 0.000 0.516 51 L N 2.625 123.863 121.223 0.024 0.000 2.129 51 L HA -0.035 4.306 4.340 0.002 0.000 0.212 51 L C 2.448 179.325 176.870 0.011 0.000 1.087 51 L CA 2.434 57.284 54.840 0.017 0.000 0.757 51 L CB -1.424 40.643 42.059 0.013 0.000 0.896 51 L HN 0.944 nan 8.230 nan 0.000 0.434 52 A N -0.989 121.839 122.820 0.013 0.000 1.898 52 A HA -0.175 4.146 4.320 0.002 0.000 0.216 52 A C 1.989 179.581 177.584 0.012 0.000 1.181 52 A CA 1.631 53.674 52.037 0.010 0.000 0.620 52 A CB -0.788 18.220 19.000 0.012 0.000 0.819 52 A HN 0.494 nan 8.150 nan 0.000 0.442 53 D N -0.341 120.070 120.400 0.019 0.000 2.144 53 D HA -0.092 4.549 4.640 0.002 0.000 0.199 53 D C 2.033 178.344 176.300 0.018 0.000 0.984 53 D CA 1.300 55.315 54.000 0.024 0.000 0.834 53 D CB -0.249 40.570 40.800 0.031 0.000 0.955 53 D HN 0.213 nan 8.370 nan 0.000 0.465 54 V N 0.564 120.488 119.914 0.016 0.000 2.270 54 V HA -0.229 3.892 4.120 0.002 0.000 0.245 54 V C 2.409 178.496 176.094 -0.012 0.000 1.043 54 V CA 1.482 63.788 62.300 0.010 0.000 1.014 54 V CB -0.570 31.265 31.823 0.020 0.000 0.645 54 V HN 0.192 nan 8.190 nan 0.000 0.447 55 Q N -0.159 119.631 119.800 -0.016 0.000 2.197 55 Q HA -0.234 4.107 4.340 0.002 0.000 0.207 55 Q C 2.279 178.254 176.000 -0.041 0.000 0.984 55 Q CA 1.751 57.533 55.803 -0.034 0.000 0.869 55 Q CB -0.395 28.329 28.738 -0.023 0.000 0.906 55 Q HN 0.697 nan 8.270 nan 0.000 0.426 56 A N 0.077 122.884 122.820 -0.021 0.000 2.066 56 A HA -0.068 4.253 4.320 0.002 0.000 0.218 56 A C 2.139 179.699 177.584 -0.040 0.000 1.157 56 A CA 0.692 52.720 52.037 -0.016 0.000 0.670 56 A CB -0.219 18.788 19.000 0.012 0.000 0.804 56 A HN 0.210 nan 8.150 nan 0.000 0.453 57 V N -1.054 118.830 119.914 -0.052 0.000 2.867 57 V HA -0.280 3.841 4.120 0.002 0.000 0.260 57 V C 2.194 178.202 176.094 -0.144 0.000 1.099 57 V CA 1.629 63.884 62.300 -0.076 0.000 1.122 57 V CB -1.188 30.606 31.823 -0.049 0.000 0.708 57 V HN 0.709 nan 8.190 nan 0.000 0.490 58 c N 0.591 119.067 118.600 -0.207 0.000 2.491 58 c HA 0.001 4.572 4.570 0.002 0.000 0.277 58 c C 2.351 176.115 174.090 -0.543 0.000 1.455 58 c CA 1.090 57.154 56.329 -0.443 0.000 1.758 58 c CB -1.373 40.967 42.510 -0.283 0.000 1.745 58 c HN 0.738 nan 8.230 nan 0.000 0.558 59 S N -1.677 113.876 115.700 -0.246 0.000 2.846 59 S HA 0.244 4.715 4.470 0.002 0.000 0.249 59 S C 0.187 174.795 174.600 0.013 0.000 1.028 59 S CA -0.450 57.678 58.200 -0.119 0.000 1.043 59 S CB -0.003 63.175 63.200 -0.036 0.000 0.990 59 S HN 0.669 nan 8.310 nan 0.000 0.564 60 Q N 1.189 120.969 119.800 -0.033 0.000 2.963 60 Q HA 0.402 4.743 4.340 0.002 0.000 0.196 60 Q C -0.454 175.500 176.000 -0.077 0.000 1.137 60 Q CA -0.876 54.845 55.803 -0.136 0.000 0.567 60 Q CB 0.059 28.473 28.738 -0.540 0.000 4.889 60 Q HN 0.231 nan 8.270 nan 0.000 0.337 61 K N 2.295 122.393 120.400 -0.504 0.000 2.315 61 K HA -0.031 4.290 4.320 0.002 0.000 0.281 61 K C -0.444 176.148 176.600 -0.013 0.000 1.086 61 K CA 0.325 56.533 56.287 -0.130 0.000 1.042 61 K CB -0.507 31.875 32.500 -0.196 0.000 0.949 61 K HN 0.380 nan 8.250 nan 0.000 0.450 62 N N 3.830 122.550 118.700 0.034 0.000 2.468 62 N HA 0.144 4.885 4.740 0.002 0.000 0.265 62 N C -0.597 174.777 175.510 -0.227 0.000 1.199 62 N CA -0.134 52.775 53.050 -0.236 0.000 0.928 62 N CB 0.513 38.914 38.487 -0.144 0.000 1.059 62 N HN 0.396 nan 8.380 nan 0.000 0.467 63 V N 0.239 119.958 119.914 -0.324 0.000 3.182 63 V HA 0.802 4.923 4.120 0.002 0.000 0.308 63 V C -0.523 175.447 176.094 -0.206 0.000 1.240 63 V CA -1.188 60.991 62.300 -0.201 0.000 1.063 63 V CB 0.981 32.716 31.823 -0.148 0.000 1.076 63 V HN 0.663 nan 8.190 nan 0.000 0.446 64 A N 0.452 123.190 122.820 -0.136 0.000 2.366 64 A HA 0.608 4.929 4.320 0.002 0.000 0.272 64 A C 0.408 177.927 177.584 -0.107 0.000 1.135 64 A CA -0.171 51.799 52.037 -0.112 0.000 0.804 64 A CB -0.301 18.653 19.000 -0.078 0.000 1.064 64 A HN 1.207 nan 8.150 nan 0.000 0.499 65 c N 2.056 120.595 118.600 -0.100 0.000 2.700 65 c HA 0.143 4.714 4.570 0.002 0.000 0.397 65 c C 1.989 176.038 174.090 -0.068 0.000 1.301 65 c CA -0.505 55.773 56.329 -0.085 0.000 2.219 65 c CB 0.089 42.557 42.510 -0.069 0.000 2.699 65 c HN 0.974 nan 8.230 nan 0.000 0.669 66 K N 1.564 121.926 120.400 -0.063 0.000 2.283 66 K HA -0.126 4.195 4.320 0.002 0.000 0.202 66 K C 1.461 178.035 176.600 -0.044 0.000 1.048 66 K CA 1.455 57.713 56.287 -0.049 0.000 0.948 66 K CB -0.197 32.278 32.500 -0.041 0.000 0.742 66 K HN 0.777 nan 8.250 nan 0.000 0.458 67 N N -0.228 118.442 118.700 -0.050 0.000 2.463 67 N HA -0.047 4.694 4.740 0.002 0.000 0.181 67 N C 1.124 176.610 175.510 -0.039 0.000 1.078 67 N CA 1.228 54.250 53.050 -0.046 0.000 0.902 67 N CB 0.416 38.870 38.487 -0.056 0.000 0.970 67 N HN 0.236 nan 8.380 nan 0.000 0.451 68 G N -0.995 107.781 108.800 -0.041 0.000 2.231 68 G HA2 -0.247 3.714 3.960 0.002 0.000 0.206 68 G HA3 -0.247 3.714 3.960 0.002 0.000 0.206 68 G C -0.148 174.730 174.900 -0.036 0.000 0.996 68 G CA -0.047 45.032 45.100 -0.036 0.000 0.645 68 G HN 0.452 nan 8.290 nan 0.000 0.498 69 Q N 0.117 119.895 119.800 -0.036 0.000 2.535 69 Q HA 0.471 4.812 4.340 0.002 0.000 0.228 69 Q C 1.686 177.658 176.000 -0.046 0.000 1.062 69 Q CA 0.936 56.722 55.803 -0.028 0.000 0.967 69 Q CB 0.505 29.233 28.738 -0.017 0.000 1.273 69 Q HN 0.488 nan 8.270 nan 0.000 0.554 70 T N -3.076 111.453 114.554 -0.041 0.000 3.044 70 T HA 0.020 4.371 4.350 0.002 0.000 0.260 70 T C 0.514 175.142 174.700 -0.119 0.000 1.019 70 T CA -0.190 61.862 62.100 -0.080 0.000 0.921 70 T CB 0.033 68.867 68.868 -0.056 0.000 1.053 70 T HN 0.628 nan 8.240 nan 0.000 0.533 71 N N 1.240 119.921 118.700 -0.032 0.000 2.623 71 N HA 0.131 4.872 4.740 0.002 0.000 0.263 71 N C -0.483 175.023 175.510 -0.006 0.000 1.218 71 N CA -0.370 52.724 53.050 0.074 0.000 0.949 71 N CB -1.009 37.617 38.487 0.232 0.000 1.270 71 N HN 0.309 nan 8.380 nan 0.000 0.507 72 c N 0.559 118.978 118.600 -0.303 0.000 2.397 72 c HA 0.610 5.181 4.570 0.002 0.000 0.343 72 c C -0.805 172.918 174.090 -0.611 0.000 1.188 72 c CA -0.469 55.709 56.329 -0.252 0.000 1.992 72 c CB 0.019 42.425 42.510 -0.172 0.000 2.358 72 c HN 0.464 nan 8.230 nan 0.000 0.518 73 Y N 0.933 121.184 120.300 -0.082 0.000 2.433 73 Y HA 0.468 5.020 4.550 0.002 0.000 0.337 73 Y C -0.135 175.678 175.900 -0.146 0.000 1.026 73 Y CA -0.496 57.544 58.100 -0.100 0.000 1.037 73 Y CB 1.138 39.552 38.460 -0.077 0.000 1.245 73 Y HN 0.621 nan 8.280 nan 0.000 0.443 74 Q N 2.473 122.238 119.800 -0.058 0.000 2.293 74 Q HA 0.536 4.877 4.340 0.002 0.000 0.261 74 Q C -0.490 175.408 176.000 -0.170 0.000 0.960 74 Q CA -0.826 54.916 55.803 -0.100 0.000 0.882 74 Q CB 1.446 30.121 28.738 -0.104 0.000 1.275 74 Q HN 0.808 nan 8.270 nan 0.000 0.445 75 S N 3.237 118.888 115.700 -0.081 0.000 2.562 75 S HA 0.048 4.519 4.470 0.002 0.000 0.281 75 S C 0.377 174.988 174.600 0.019 0.000 1.333 75 S CA -0.296 57.858 58.200 -0.077 0.000 1.052 75 S CB 0.344 63.563 63.200 0.032 0.000 0.884 75 S HN 0.677 nan 8.310 nan 0.000 0.506 76 Y N 2.178 122.561 120.300 0.140 0.000 2.263 76 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 76 Y C 1.611 177.658 175.900 0.245 0.000 1.130 76 Y CA 0.442 58.624 58.100 0.136 0.000 1.179 76 Y CB -0.589 37.919 38.460 0.080 0.000 0.998 76 Y HN 0.575 nan 8.280 nan 0.000 0.532 77 S N -0.429 115.465 115.700 0.322 0.000 2.608 77 S HA 0.352 4.823 4.470 0.002 0.000 0.291 77 S C 0.282 174.864 174.600 -0.030 0.000 1.146 77 S CA -0.728 57.581 58.200 0.183 0.000 1.043 77 S CB 1.345 64.610 63.200 0.108 0.000 1.037 77 S HN 0.320 nan 8.310 nan 0.000 0.520 78 T N 0.247 114.618 114.554 -0.305 0.000 2.802 78 T HA 0.544 4.895 4.350 0.002 0.000 0.305 78 T C -0.170 174.437 174.700 -0.155 0.000 1.053 78 T CA -0.337 61.478 62.100 -0.475 0.000 1.058 78 T CB 0.014 68.628 68.868 -0.424 0.000 0.988 78 T HN 0.503 nan 8.240 nan 0.000 0.539 79 M N 1.352 120.893 119.600 -0.099 0.000 2.572 79 M HA 0.356 4.837 4.480 0.002 0.000 0.299 79 M C -0.057 176.251 176.300 0.013 0.000 1.205 79 M CA -0.864 54.428 55.300 -0.014 0.000 0.876 79 M CB 2.680 35.292 32.600 0.019 0.000 1.728 79 M HN 0.730 nan 8.290 nan 0.000 0.458 80 S N 3.192 118.922 115.700 0.050 0.000 2.455 80 S HA 0.554 5.025 4.470 0.002 0.000 0.278 80 S C -0.639 174.033 174.600 0.121 0.000 1.216 80 S CA -0.523 57.743 58.200 0.110 0.000 1.055 80 S CB -0.408 62.888 63.200 0.160 0.000 0.939 80 S HN 0.518 nan 8.310 nan 0.000 0.494 81 I N 1.718 122.345 120.570 0.095 0.000 3.042 81 I HA 0.712 4.883 4.170 0.002 0.000 0.310 81 I C -0.832 175.323 176.117 0.064 0.000 1.117 81 I CA -0.801 60.491 61.300 -0.014 0.000 1.003 81 I CB 2.515 40.505 38.000 -0.017 0.000 1.228 81 I HN 0.273 nan 8.210 nan 0.000 0.443 82 T N 1.689 116.258 114.554 0.024 0.000 2.840 82 T HA 0.329 4.680 4.350 0.002 0.000 0.287 82 T C -1.137 173.605 174.700 0.071 0.000 0.991 82 T CA -0.396 61.761 62.100 0.094 0.000 0.964 82 T CB 1.010 69.957 68.868 0.132 0.000 0.954 82 T HN 0.498 nan 8.240 nan 0.000 0.438 83 D N 2.355 122.781 120.400 0.044 0.000 2.295 83 D HA 0.276 4.917 4.640 0.002 0.000 0.248 83 D C -0.195 176.153 176.300 0.080 0.000 1.154 83 D CA -0.172 53.838 54.000 0.016 0.000 0.857 83 D CB 0.889 41.700 40.800 0.019 0.000 1.117 83 D HN 0.500 nan 8.370 nan 0.000 0.468 84 c N 3.427 122.064 118.600 0.062 0.000 2.273 84 c HA 0.535 5.106 4.570 0.002 0.000 0.328 84 c C 0.742 174.913 174.090 0.136 0.000 1.275 84 c CA -0.867 55.520 56.329 0.097 0.000 1.704 84 c CB -0.105 42.391 42.510 -0.022 0.000 2.326 84 c HN 0.482 nan 8.230 nan 0.000 0.517 85 R N 1.982 122.626 120.500 0.241 0.000 2.513 85 R HA 0.339 4.680 4.340 0.002 0.000 0.301 85 R C -0.308 176.156 176.300 0.274 0.000 0.968 85 R CA -0.290 55.951 56.100 0.234 0.000 0.872 85 R CB 1.046 31.419 30.300 0.122 0.000 1.177 85 R HN 0.906 nan 8.270 nan 0.000 0.444 86 E N 2.557 122.868 120.200 0.185 0.000 2.414 86 E HA -0.003 4.348 4.350 0.002 0.000 0.263 86 E C -0.338 176.207 176.600 -0.091 0.000 1.000 86 E CA -0.081 56.219 56.400 -0.168 0.000 0.914 86 E CB 0.755 30.316 29.700 -0.231 0.000 0.948 86 E HN 0.642 nan 8.360 nan 0.000 0.444 87 T N 1.108 115.583 114.554 -0.132 0.000 2.754 87 T HA 0.239 4.590 4.350 0.002 0.000 0.286 87 T C 1.277 175.942 174.700 -0.059 0.000 0.997 87 T CA -0.325 61.738 62.100 -0.062 0.000 0.982 87 T CB 1.308 70.146 68.868 -0.051 0.000 1.027 87 T HN 0.535 nan 8.240 nan 0.000 0.529 88 G N -0.056 108.725 108.800 -0.032 0.000 2.484 88 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 88 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 88 G C 1.666 176.549 174.900 -0.029 0.000 1.130 88 G CA 0.697 45.782 45.100 -0.025 0.000 0.784 88 G HN 0.920 nan 8.290 nan 0.000 0.543 89 S N -0.491 115.189 115.700 -0.034 0.000 2.478 89 S HA 0.199 4.671 4.470 0.002 0.000 0.222 89 S C 1.323 175.897 174.600 -0.044 0.000 1.008 89 S CA 0.533 58.715 58.200 -0.031 0.000 0.928 89 S CB -0.111 63.074 63.200 -0.025 0.000 0.781 89 S HN 0.175 nan 8.310 nan 0.000 0.518 90 S N 2.337 117.993 115.700 -0.073 0.000 2.563 90 S HA 0.204 4.675 4.470 0.002 0.000 0.294 90 S C -0.700 173.866 174.600 -0.057 0.000 1.279 90 S CA 0.146 58.285 58.200 -0.101 0.000 1.069 90 S CB -0.180 62.898 63.200 -0.203 0.000 0.828 90 S HN 0.377 nan 8.310 nan 0.000 0.497 91 K N 4.439 124.821 120.400 -0.031 0.000 2.695 91 K HA 0.059 4.380 4.320 0.002 0.000 0.255 91 K C -1.171 175.457 176.600 0.046 0.000 1.016 91 K CA -0.532 55.763 56.287 0.014 0.000 0.928 91 K CB 0.888 33.390 32.500 0.005 0.000 1.235 91 K HN 0.761 nan 8.250 nan 0.000 0.467 92 Y N 4.648 124.930 120.300 -0.031 0.000 2.969 92 Y HA -0.095 4.456 4.550 0.001 0.000 0.339 92 Y C -1.207 174.687 175.900 -0.009 0.000 1.272 92 Y CA -0.005 58.086 58.100 -0.014 0.000 1.577 92 Y CB 0.526 38.983 38.460 -0.005 0.000 1.234 92 Y HN 0.427 nan 8.280 nan 0.000 0.590 93 P HA 0.106 nan 4.420 nan 0.000 0.261 93 P C -0.819 176.323 177.300 -0.263 0.000 1.352 93 P CA 0.395 63.036 63.100 -0.764 0.000 0.891 93 P CB 0.317 31.577 31.700 -0.732 0.000 1.383 94 N N 0.460 119.077 118.700 -0.139 0.000 3.324 94 N HA 0.090 4.831 4.740 0.002 0.000 0.302 94 N C -0.355 175.128 175.510 -0.046 0.000 1.360 94 N CA -0.134 52.872 53.050 -0.073 0.000 1.190 94 N CB -0.162 38.289 38.487 -0.060 0.000 1.462 94 N HN 0.116 nan 8.380 nan 0.000 0.532 95 c N 0.984 119.573 118.600 -0.018 0.000 2.676 95 c HA 0.655 5.226 4.570 0.002 0.000 0.416 95 c C 1.044 175.075 174.090 -0.098 0.000 1.299 95 c CA -0.563 55.732 56.329 -0.057 0.000 2.048 95 c CB -0.302 42.254 42.510 0.076 0.000 2.713 95 c HN 0.613 nan 8.230 nan 0.000 0.624 96 A N 1.987 124.622 122.820 -0.308 0.000 2.566 96 A HA 0.784 5.105 4.320 0.002 0.000 0.297 96 A C -1.665 175.687 177.584 -0.386 0.000 1.059 96 A CA -0.435 51.492 52.037 -0.183 0.000 0.691 96 A CB 0.795 19.748 19.000 -0.077 0.000 1.282 96 A HN 0.760 nan 8.150 nan 0.000 0.401 97 Y N 0.698 121.024 120.300 0.043 0.000 2.576 97 Y HA 0.630 5.182 4.550 0.003 0.000 0.346 97 Y C 0.243 176.176 175.900 0.055 0.000 1.018 97 Y CA -0.845 57.286 58.100 0.052 0.000 1.050 97 Y CB 1.958 40.459 38.460 0.068 0.000 1.280 97 Y HN 0.578 nan 8.280 nan 0.000 0.474 98 K N 1.272 121.803 120.400 0.217 0.000 2.185 98 K HA 0.461 4.782 4.320 0.002 0.000 0.269 98 K C -1.161 175.537 176.600 0.163 0.000 0.987 98 K CA -0.261 56.114 56.287 0.147 0.000 0.865 98 K CB 1.411 33.968 32.500 0.096 0.000 1.090 98 K HN 0.786 nan 8.250 nan 0.000 0.450 99 T N 2.572 117.209 114.554 0.139 0.000 2.795 99 T HA 0.331 4.682 4.350 0.002 0.000 0.282 99 T C -0.601 174.151 174.700 0.087 0.000 0.980 99 T CA -0.214 61.970 62.100 0.139 0.000 1.012 99 T CB 1.157 70.118 68.868 0.154 0.000 0.936 99 T HN 0.429 nan 8.240 nan 0.000 0.457 100 T N 4.151 118.751 114.554 0.077 0.000 2.879 100 T HA 0.384 4.735 4.350 0.002 0.000 0.290 100 T C -0.596 174.124 174.700 0.033 0.000 0.993 100 T CA -0.727 61.402 62.100 0.048 0.000 0.975 100 T CB 1.570 70.468 68.868 0.050 0.000 0.981 100 T HN 0.481 nan 8.240 nan 0.000 0.439 101 Q N 1.350 121.157 119.800 0.012 0.000 2.282 101 Q HA 0.806 5.147 4.340 0.002 0.000 0.260 101 Q C -0.747 175.262 176.000 0.015 0.000 0.964 101 Q CA -0.846 54.959 55.803 0.003 0.000 0.880 101 Q CB 2.174 30.890 28.738 -0.037 0.000 1.286 101 Q HN 0.808 nan 8.270 nan 0.000 0.445 102 A N 2.724 125.561 122.820 0.028 0.000 2.609 102 A HA 0.606 4.927 4.320 0.002 0.000 0.291 102 A C -1.541 176.059 177.584 0.027 0.000 1.096 102 A CA -0.906 51.147 52.037 0.027 0.000 0.684 102 A CB 1.547 20.568 19.000 0.035 0.000 1.282 102 A HN 0.711 nan 8.150 nan 0.000 0.412 103 N N 1.614 120.321 118.700 0.011 0.000 2.524 103 N HA 0.420 5.161 4.740 0.002 0.000 0.261 103 N C -1.235 174.252 175.510 -0.037 0.000 0.998 103 N CA -0.273 52.771 53.050 -0.010 0.000 0.915 103 N CB 1.543 40.018 38.487 -0.020 0.000 1.187 103 N HN 0.572 nan 8.380 nan 0.000 0.507 104 K N 0.786 121.159 120.400 -0.044 0.000 2.480 104 K HA 0.389 4.710 4.320 0.002 0.000 0.258 104 K C -0.672 175.861 176.600 -0.113 0.000 0.990 104 K CA -0.779 55.482 56.287 -0.044 0.000 0.857 104 K CB 2.095 34.630 32.500 0.058 0.000 1.384 104 K HN 0.412 nan 8.250 nan 0.000 0.446 105 H N 1.883 120.979 119.070 0.044 0.000 2.722 105 H HA 0.191 4.748 4.556 0.002 0.000 0.328 105 H C 0.342 175.678 175.328 0.012 0.000 1.067 105 H CA -0.069 55.995 56.048 0.026 0.000 1.447 105 H CB 0.685 30.456 29.762 0.015 0.000 1.469 105 H HN 0.504 nan 8.280 nan 0.000 0.544 106 I N 0.719 121.345 120.570 0.092 0.000 2.664 106 I HA 0.486 4.657 4.170 0.002 0.000 0.308 106 I C -0.407 175.635 176.117 -0.124 0.000 0.984 106 I CA -0.820 60.476 61.300 -0.007 0.000 1.213 106 I CB 1.263 39.302 38.000 0.066 0.000 1.379 106 I HN 0.347 nan 8.210 nan 0.000 0.501 107 I N 5.565 125.937 120.570 -0.330 0.000 2.447 107 I HA 0.440 4.611 4.170 0.002 0.000 0.287 107 I C -0.303 175.570 176.117 -0.407 0.000 1.023 107 I CA -0.853 60.275 61.300 -0.286 0.000 1.083 107 I CB 1.867 39.727 38.000 -0.233 0.000 1.245 107 I HN 0.562 nan 8.210 nan 0.000 0.434 108 V N 2.567 122.358 119.914 -0.206 0.000 3.046 108 V HA 0.948 5.069 4.120 0.002 0.000 0.316 108 V C -0.134 175.947 176.094 -0.021 0.000 1.104 108 V CA -0.760 61.455 62.300 -0.142 0.000 1.006 108 V CB 1.843 33.622 31.823 -0.074 0.000 1.058 108 V HN 0.745 nan 8.190 nan 0.000 0.440 109 A N 1.431 124.256 122.820 0.009 0.000 2.260 109 A HA 0.752 5.073 4.320 0.002 0.000 0.314 109 A C -0.161 177.415 177.584 -0.013 0.000 1.257 109 A CA -0.365 51.703 52.037 0.051 0.000 0.871 109 A CB 0.233 19.289 19.000 0.093 0.000 1.166 109 A HN 1.121 nan 8.150 nan 0.000 0.522 110 c N 2.117 120.676 118.600 -0.067 0.000 2.435 110 c HA 0.898 5.469 4.570 0.002 0.000 0.333 110 c C 0.162 173.891 174.090 -0.601 0.000 1.202 110 c CA -0.439 55.622 56.329 -0.446 0.000 1.830 110 c CB 0.667 42.694 42.510 -0.806 0.000 2.326 110 c HN 1.006 nan 8.230 nan 0.000 0.507 111 E N 0.689 120.537 120.200 -0.586 0.000 2.442 111 E HA 0.628 4.979 4.350 0.002 0.000 0.278 111 E C -0.302 176.262 176.600 -0.059 0.000 1.082 111 E CA -0.450 55.815 56.400 -0.226 0.000 0.861 111 E CB 0.984 30.681 29.700 -0.004 0.000 1.462 111 E HN 1.541 nan 8.360 nan 0.000 0.458 112 G N 0.691 109.565 108.800 0.124 0.000 2.829 112 G HA2 -0.214 3.747 3.960 0.002 0.000 0.628 112 G HA3 -0.214 3.747 3.960 0.002 0.000 0.628 112 G C -1.035 173.964 174.900 0.164 0.000 1.412 112 G CA -0.145 45.019 45.100 0.106 0.000 0.864 112 G HN 0.769 nan 8.290 nan 0.000 0.544 113 N N 0.863 119.619 118.700 0.094 0.000 2.483 113 N HA 0.570 5.311 4.740 0.002 0.000 0.267 113 N C -1.970 173.567 175.510 0.046 0.000 0.998 113 N CA -1.216 51.880 53.050 0.077 0.000 0.918 113 N CB 1.211 39.728 38.487 0.050 0.000 1.215 113 N HN 0.539 nan 8.380 nan 0.000 0.500 114 P HA 0.110 nan 4.420 nan 0.000 0.274 114 P C -1.216 176.147 177.300 0.105 0.000 1.246 114 P CA -0.118 63.021 63.100 0.065 0.000 0.795 114 P CB 0.470 32.192 31.700 0.037 0.000 1.006 115 Y N 1.695 121.972 120.300 -0.037 0.000 2.504 115 Y HA 0.401 4.951 4.550 0.001 0.000 0.351 115 Y C 0.021 175.880 175.900 -0.069 0.000 0.988 115 Y CA -0.376 57.694 58.100 -0.051 0.000 1.239 115 Y CB -0.070 38.350 38.460 -0.067 0.000 1.128 115 Y HN 0.217 nan 8.280 nan 0.000 0.525 116 V N 4.040 123.822 119.914 -0.221 0.000 3.102 116 V HA 0.760 4.881 4.120 0.002 0.000 0.312 116 V C -2.952 172.984 176.094 -0.263 0.000 1.135 116 V CA -3.334 58.852 62.300 -0.191 0.000 1.022 116 V CB 1.993 33.757 31.823 -0.099 0.000 1.056 116 V HN 0.471 nan 8.190 nan 0.000 0.436 117 P HA 0.289 nan 4.420 nan 0.000 0.268 117 P C 0.485 177.689 177.300 -0.160 0.000 1.204 117 P CA 0.331 63.336 63.100 -0.158 0.000 0.768 117 P CB 1.058 32.706 31.700 -0.086 0.000 0.842 118 V N -0.657 119.144 119.914 -0.187 0.000 3.497 118 V HA 0.350 4.471 4.120 0.002 0.000 0.272 118 V C 0.146 175.915 176.094 -0.542 0.000 1.474 118 V CA 0.567 62.666 62.300 -0.335 0.000 1.025 118 V CB -0.390 31.209 31.823 -0.374 0.000 0.820 118 V HN 0.456 nan 8.190 nan 0.000 0.437 119 H N -0.278 118.783 119.070 -0.014 0.000 2.930 119 H HA 0.493 5.051 4.556 0.002 0.000 0.371 119 H C -1.894 173.462 175.328 0.046 0.000 1.169 119 H CA -0.737 55.322 56.048 0.017 0.000 1.157 119 H CB 2.519 32.281 29.762 -0.000 0.000 1.789 119 H HN 0.261 nan 8.280 nan 0.000 0.547 120 F N 1.918 121.908 119.950 0.067 0.000 2.411 120 F HA 0.152 4.679 4.527 0.001 0.000 0.355 120 F C 0.545 176.352 175.800 0.011 0.000 1.117 120 F CA -0.084 57.922 58.000 0.009 0.000 1.139 120 F CB 0.708 39.685 39.000 -0.040 0.000 1.120 120 F HN 0.470 nan 8.300 nan 0.000 0.493 121 D N 3.399 123.557 120.400 -0.404 0.000 2.369 121 D HA 0.399 5.040 4.640 0.002 0.000 0.231 121 D C -0.249 175.926 176.300 -0.210 0.000 0.967 121 D CA 1.092 54.965 54.000 -0.212 0.000 0.905 121 D CB 0.559 41.251 40.800 -0.180 0.000 1.044 121 D HN 0.572 nan 8.370 nan 0.000 0.487 122 A N -0.905 121.620 122.820 -0.492 0.000 2.544 122 A HA 0.592 4.913 4.320 0.002 0.000 0.291 122 A C -1.314 176.145 177.584 -0.209 0.000 1.055 122 A CA -0.476 51.461 52.037 -0.166 0.000 0.651 122 A CB 0.834 19.787 19.000 -0.079 0.000 1.296 122 A HN 0.042 nan 8.150 nan 0.000 0.431 123 S N -0.479 115.271 115.700 0.085 0.000 2.532 123 S HA 0.900 5.371 4.470 0.002 0.000 0.301 123 S C -0.088 174.561 174.600 0.082 0.000 1.083 123 S CA -0.004 58.265 58.200 0.115 0.000 1.025 123 S CB 1.215 64.558 63.200 0.239 0.000 1.056 123 S HN 2.293 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.852 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556