REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l6l_1_V DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAXAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.581 177.584 -0.004 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 3 K N 0.219 120.616 120.400 -0.005 0.000 3.012 3 K HA -0.220 4.100 4.320 0.000 0.000 0.259 3 K C 0.268 176.864 176.600 -0.007 0.000 0.989 3 K CA 1.750 58.033 56.287 -0.006 0.000 0.728 3 K CB -1.098 31.399 32.500 -0.006 0.000 1.260 3 K HN 0.751 nan 8.250 nan 0.000 0.480 4 E N -2.537 117.660 120.200 -0.006 0.000 2.586 4 E HA 0.032 4.382 4.350 0.000 0.000 0.225 4 E C -1.569 175.029 176.600 -0.004 0.000 1.064 4 E CA 0.240 56.637 56.400 -0.006 0.000 1.695 4 E CB 0.403 30.100 29.700 -0.006 0.000 2.917 4 E HN 0.147 nan 8.360 nan 0.000 1.096 5 P HA -0.104 nan 4.420 nan 0.000 0.216 5 P C 1.030 178.331 177.300 0.002 0.000 1.150 5 P CA 1.244 64.344 63.100 0.000 0.000 0.837 5 P CB -0.347 31.353 31.700 0.001 0.000 0.786 6 C N -1.358 117.942 119.300 -0.000 0.000 2.565 6 C HA 0.659 5.119 4.460 0.000 0.000 0.451 6 C C 1.248 176.237 174.990 -0.003 0.000 1.301 6 C CA -0.450 58.568 59.018 0.000 0.000 1.638 6 C CB -1.197 26.542 27.740 -0.001 0.000 2.236 6 C HN 0.202 nan 8.230 nan 0.000 0.603 7 V N -0.309 119.604 119.914 -0.002 0.000 3.264 7 V HA 0.089 4.209 4.120 0.000 0.000 0.212 7 V C 1.690 177.783 176.094 -0.002 0.000 1.617 7 V CA 0.655 62.952 62.300 -0.006 0.000 1.064 7 V CB 0.067 31.883 31.823 -0.012 0.000 1.059 7 V HN 0.425 nan 8.190 nan 0.000 0.482 8 E N 1.263 121.462 120.200 -0.002 0.000 2.216 8 E HA -0.020 4.330 4.350 0.000 0.000 0.192 8 E C 2.114 178.718 176.600 0.007 0.000 0.988 8 E CA 1.496 57.895 56.400 -0.002 0.000 0.834 8 E CB -0.001 29.695 29.700 -0.006 0.000 0.772 8 E HN 0.816 nan 8.360 nan 0.000 0.479 9 S N -0.075 115.634 115.700 0.014 0.000 2.478 9 S HA 0.095 4.565 4.470 0.000 0.000 0.222 9 S C 2.066 176.690 174.600 0.040 0.000 1.008 9 S CA 0.040 58.255 58.200 0.024 0.000 0.928 9 S CB -0.197 63.014 63.200 0.020 0.000 0.781 9 S HN 0.104 nan 8.310 nan 0.000 0.518 10 L N 1.872 123.117 121.223 0.037 0.000 2.209 10 L HA 0.061 4.401 4.340 0.000 0.000 0.207 10 L C 2.731 179.655 176.870 0.090 0.000 1.094 10 L CA 0.804 55.677 54.840 0.054 0.000 0.790 10 L CB -0.665 41.411 42.059 0.028 0.000 0.932 10 L HN 0.363 nan 8.230 nan 0.000 0.447 11 V N -2.878 117.079 119.914 0.070 0.000 2.407 11 V HA -0.199 3.921 4.120 0.000 0.000 0.248 11 V C 2.604 178.795 176.094 0.162 0.000 1.055 11 V CA 1.861 64.222 62.300 0.102 0.000 1.049 11 V CB -1.066 30.777 31.823 0.034 0.000 0.662 11 V HN 0.525 nan 8.190 nan 0.000 0.455 12 S N 0.084 115.854 115.700 0.116 0.000 2.383 12 S HA -0.234 4.236 4.470 0.000 0.000 0.227 12 S C 2.002 176.724 174.600 0.202 0.000 1.026 12 S CA 1.491 59.782 58.200 0.151 0.000 0.981 12 S CB -0.593 62.659 63.200 0.087 0.000 0.818 12 S HN 0.734 nan 8.310 nan 0.000 0.472 13 Q N -0.267 119.628 119.800 0.159 0.000 2.016 13 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 13 Q C 2.042 178.140 176.000 0.163 0.000 0.978 13 Q CA 1.670 57.556 55.803 0.137 0.000 0.833 13 Q CB -0.403 28.402 28.738 0.112 0.000 0.895 13 Q HN 0.724 nan 8.270 nan 0.000 0.427 14 Y N 0.297 120.649 120.300 0.087 0.000 2.293 14 Y HA -0.248 4.302 4.550 0.000 0.000 0.291 14 Y C 1.929 177.897 175.900 0.113 0.000 1.137 14 Y CA 1.100 59.246 58.100 0.076 0.000 1.202 14 Y CB -0.158 38.341 38.460 0.064 0.000 0.990 14 Y HN 0.108 nan 8.280 nan 0.000 0.537 15 F N 0.989 120.986 119.950 0.079 0.000 2.171 15 F HA -0.239 4.288 4.527 0.000 0.000 0.300 15 F C 2.115 177.885 175.800 -0.049 0.000 1.090 15 F CA 2.071 60.080 58.000 0.016 0.000 1.293 15 F CB -0.446 38.585 39.000 0.053 0.000 1.013 15 F HN 0.138 nan 8.300 nan 0.000 0.486 16 Q N -1.075 118.686 119.800 -0.065 0.000 2.212 16 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 16 Q C 2.043 177.943 176.000 -0.166 0.000 0.950 16 Q CA 1.569 57.279 55.803 -0.156 0.000 0.863 16 Q CB -0.214 28.516 28.738 -0.015 0.000 0.944 16 Q HN 0.329 nan 8.270 nan 0.000 0.465 17 T N 0.773 115.231 114.554 -0.161 0.000 2.708 17 T HA -0.140 4.210 4.350 0.000 0.000 0.266 17 T C 1.904 176.473 174.700 -0.218 0.000 1.037 17 T CA 1.309 63.305 62.100 -0.173 0.000 1.146 17 T CB -0.333 68.421 68.868 -0.191 0.000 0.865 17 T HN 0.129 nan 8.240 nan 0.000 0.435 18 V N 1.292 120.981 119.914 -0.375 0.000 2.626 18 V HA -0.155 3.965 4.120 0.000 0.000 0.252 18 V C 2.354 178.378 176.094 -0.116 0.000 1.067 18 V CA 2.124 64.256 62.300 -0.280 0.000 1.081 18 V CB -0.864 30.727 31.823 -0.388 0.000 0.686 18 V HN 0.557 nan 8.190 nan 0.000 0.468 19 T N -0.330 114.093 114.554 -0.217 0.000 2.857 19 T HA -0.107 4.243 4.350 0.000 0.000 0.266 19 T C 1.576 176.209 174.700 -0.111 0.000 1.048 19 T CA 1.438 63.419 62.100 -0.197 0.000 1.139 19 T CB -0.320 68.358 68.868 -0.316 0.000 0.874 19 T HN 0.537 nan 8.240 nan 0.000 0.455 20 D N 0.343 120.690 120.400 -0.088 0.000 2.178 20 D HA -0.064 4.576 4.640 0.000 0.000 0.202 20 D C 1.709 177.998 176.300 -0.018 0.000 0.974 20 D CA 0.775 54.744 54.000 -0.051 0.000 0.841 20 D CB -0.284 40.494 40.800 -0.037 0.000 0.953 20 D HN 0.438 nan 8.370 nan 0.000 0.478 21 Y N 1.688 121.920 120.300 -0.113 0.000 2.224 21 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 21 Y C 2.276 178.130 175.900 -0.076 0.000 1.146 21 Y CA 1.934 59.980 58.100 -0.090 0.000 1.182 21 Y CB -0.497 37.899 38.460 -0.106 0.000 0.983 21 Y HN -0.074 nan 8.280 nan 0.000 0.524 22 G N -0.015 108.669 108.800 -0.193 0.000 2.448 22 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 22 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 22 G C 1.606 176.381 174.900 -0.209 0.000 1.135 22 G CA 0.639 45.585 45.100 -0.257 0.000 0.784 22 G HN 0.409 nan 8.290 nan 0.000 0.543 23 K N 0.489 120.799 120.400 -0.149 0.000 2.103 23 K HA -0.009 4.311 4.320 0.000 0.000 0.204 23 K C 1.902 178.431 176.600 -0.119 0.000 1.052 23 K CA 1.114 57.334 56.287 -0.111 0.000 0.945 23 K CB 0.004 32.456 32.500 -0.079 0.000 0.722 23 K HN 0.135 nan 8.250 nan 0.000 0.443 24 D N 1.053 121.367 120.400 -0.142 0.000 2.178 24 D HA -0.112 4.528 4.640 0.000 0.000 0.202 24 D C 1.818 178.024 176.300 -0.157 0.000 0.974 24 D CA 1.039 54.964 54.000 -0.126 0.000 0.841 24 D CB 0.085 40.821 40.800 -0.107 0.000 0.953 24 D HN 0.180 nan 8.370 nan 0.000 0.478 25 L N -0.026 121.050 121.223 -0.246 0.000 2.375 25 L HA 0.029 4.369 4.340 0.000 0.000 0.215 25 L C 2.220 179.000 176.870 -0.150 0.000 1.108 25 L CA 0.031 54.736 54.840 -0.225 0.000 0.830 25 L CB -0.145 41.706 42.059 -0.346 0.000 0.959 25 L HN -0.030 nan 8.230 nan 0.000 0.457 26 M N 0.616 120.133 119.600 -0.137 0.000 2.202 26 M HA -0.201 4.279 4.480 0.000 0.000 0.262 26 M C 1.910 178.168 176.300 -0.071 0.000 1.063 26 M CA 1.794 57.037 55.300 -0.094 0.000 1.097 26 M CB -0.308 32.241 32.600 -0.084 0.000 1.382 26 M HN 0.151 nan 8.290 nan 0.000 0.413 27 E N -0.578 119.580 120.200 -0.070 0.000 2.106 27 E HA -0.174 4.176 4.350 0.000 0.000 0.192 27 E C 1.704 178.276 176.600 -0.046 0.000 0.984 27 E CA 1.107 57.477 56.400 -0.051 0.000 0.806 27 E CB -0.140 29.532 29.700 -0.047 0.000 0.750 27 E HN 0.557 nan 8.360 nan 0.000 0.458 28 K N 0.388 120.754 120.400 -0.057 0.000 2.400 28 K HA 0.041 4.361 4.320 0.000 0.000 0.194 28 K C 1.856 178.429 176.600 -0.046 0.000 1.033 28 K CA 0.184 56.442 56.287 -0.048 0.000 1.021 28 K CB 0.551 33.019 32.500 -0.053 0.000 0.808 28 K HN -0.026 nan 8.250 nan 0.000 0.505 29 V N 1.513 121.395 119.914 -0.053 0.000 2.488 29 V HA -0.142 3.978 4.120 0.000 0.000 0.246 29 V C 1.568 177.641 176.094 -0.035 0.000 1.046 29 V CA 1.559 63.832 62.300 -0.046 0.000 1.053 29 V CB -0.146 31.645 31.823 -0.054 0.000 0.679 29 V HN 0.221 nan 8.190 nan 0.000 0.458 30 K N 0.496 120.875 120.400 -0.034 0.000 2.374 30 K HA 0.059 4.379 4.320 0.000 0.000 0.196 30 K C 2.121 178.708 176.600 -0.022 0.000 1.023 30 K CA 0.841 57.112 56.287 -0.027 0.000 1.103 30 K CB 0.124 32.609 32.500 -0.026 0.000 0.848 30 K HN 0.572 nan 8.250 nan 0.000 0.528 31 S N 1.539 117.225 115.700 -0.023 0.000 2.395 31 S HA 0.009 4.479 4.470 0.000 0.000 0.225 31 S C -0.648 173.944 174.600 -0.013 0.000 1.027 31 S CA 0.182 58.372 58.200 -0.017 0.000 0.965 31 S CB -1.033 62.156 63.200 -0.018 0.000 0.812 31 S HN 0.062 nan 8.310 nan 0.000 0.482 32 P HA -0.086 nan 4.420 nan 0.000 0.223 32 P C 0.535 177.828 177.300 -0.013 0.000 1.144 32 P CA 1.062 64.154 63.100 -0.014 0.000 0.783 32 P CB -0.247 31.444 31.700 -0.016 0.000 0.771 33 E N -0.165 120.026 120.200 -0.015 0.000 2.494 33 E HA 0.076 4.426 4.350 0.000 0.000 0.193 33 E C 0.398 176.990 176.600 -0.013 0.000 1.074 33 E CA 0.220 56.610 56.400 -0.017 0.000 0.867 33 E CB -0.160 29.528 29.700 -0.021 0.000 0.924 33 E HN 0.306 nan 8.360 nan 0.000 0.502 34 L N -2.538 118.682 121.223 -0.005 0.000 3.449 34 L HA 0.214 4.554 4.340 0.000 0.000 0.369 34 L C -0.609 176.267 176.870 0.011 0.000 1.320 34 L CA -0.221 54.623 54.840 0.006 0.000 0.963 34 L CB -0.604 41.461 42.059 0.008 0.000 1.294 34 L HN -0.178 nan 8.230 nan 0.000 0.587 35 Q N 2.152 121.955 119.800 0.005 0.000 2.394 35 Q HA 0.752 5.092 4.340 0.000 0.000 0.259 35 Q C 0.580 176.584 176.000 0.008 0.000 1.021 35 Q CA 0.346 56.152 55.803 0.005 0.000 0.805 35 Q CB 1.490 30.227 28.738 -0.002 0.000 1.226 35 Q HN 0.714 nan 8.270 nan 0.000 0.476 39 K N 1.834 122.313 120.400 0.131 0.000 1.984 39 K HA -0.109 4.211 4.320 0.000 0.000 0.209 39 K C 2.126 178.844 176.600 0.198 0.000 1.046 39 K CA 2.298 58.670 56.287 0.141 0.000 0.934 39 K CB -0.374 32.172 32.500 0.075 0.000 0.717 39 K HN 0.610 nan 8.250 nan 0.000 0.438 40 S N -0.380 115.411 115.700 0.153 0.000 2.423 40 S HA -0.155 4.315 4.470 0.000 0.000 0.231 40 S C 2.077 176.778 174.600 0.167 0.000 1.014 40 S CA 0.780 59.060 58.200 0.132 0.000 0.965 40 S CB -0.645 62.615 63.200 0.099 0.000 0.785 40 S HN 0.409 nan 8.310 nan 0.000 0.495 41 Y N 1.292 121.641 120.300 0.082 0.000 2.395 41 Y HA 0.181 4.731 4.550 0.000 0.000 0.293 41 Y C 1.782 177.747 175.900 0.109 0.000 1.123 41 Y CA 0.227 58.372 58.100 0.074 0.000 1.227 41 Y CB -0.464 38.038 38.460 0.069 0.000 1.012 41 Y HN 0.341 nan 8.280 nan 0.000 0.552 42 F N 0.637 120.598 119.950 0.019 0.000 2.293 42 F HA -0.104 4.423 4.527 0.000 0.000 0.300 42 F C 1.903 177.652 175.800 -0.086 0.000 1.086 42 F CA 1.525 59.495 58.000 -0.050 0.000 1.375 42 F CB 0.058 39.064 39.000 0.010 0.000 1.045 42 F HN 0.069 nan 8.300 nan 0.000 0.516 43 E N -0.008 120.148 120.200 -0.073 0.000 2.122 43 E HA -0.128 4.222 4.350 0.000 0.000 0.190 43 E C 1.924 178.411 176.600 -0.188 0.000 0.977 43 E CA 0.680 56.990 56.400 -0.149 0.000 0.820 43 E CB -0.038 29.647 29.700 -0.026 0.000 0.770 43 E HN 0.405 nan 8.360 nan 0.000 0.462 44 K N 0.822 121.118 120.400 -0.173 0.000 2.217 44 K HA -0.059 4.261 4.320 0.000 0.000 0.202 44 K C 2.388 178.807 176.600 -0.302 0.000 1.051 44 K CA 1.188 57.359 56.287 -0.193 0.000 0.952 44 K CB 0.032 32.454 32.500 -0.130 0.000 0.736 44 K HN 0.051 nan 8.250 nan 0.000 0.453 45 S N 1.353 116.792 115.700 -0.435 0.000 2.402 45 S HA -0.123 4.347 4.470 0.000 0.000 0.229 45 S C 1.729 176.150 174.600 -0.297 0.000 1.021 45 S CA 0.921 58.872 58.200 -0.415 0.000 0.974 45 S CB -0.091 62.854 63.200 -0.425 0.000 0.800 45 S HN 0.218 nan 8.310 nan 0.000 0.484 46 K N 1.148 121.354 120.400 -0.323 0.000 2.217 46 K HA 0.056 4.376 4.320 0.000 0.000 0.202 46 K C 1.765 178.260 176.600 -0.174 0.000 1.051 46 K CA 1.190 57.324 56.287 -0.256 0.000 0.952 46 K CB -0.116 32.211 32.500 -0.289 0.000 0.736 46 K HN 0.550 nan 8.250 nan 0.000 0.453 47 E N 0.590 120.692 120.200 -0.164 0.000 2.512 47 E HA -0.091 4.259 4.350 0.000 0.000 0.195 47 E C 1.216 177.757 176.600 -0.100 0.000 1.083 47 E CA 0.404 56.736 56.400 -0.114 0.000 0.873 47 E CB 0.270 29.913 29.700 -0.096 0.000 0.897 47 E HN 0.345 nan 8.360 nan 0.000 0.514 48 Q N -0.752 118.978 119.800 -0.118 0.000 2.477 48 Q HA 0.152 4.492 4.340 0.000 0.000 0.252 48 Q C 1.963 177.914 176.000 -0.081 0.000 0.869 48 Q CA 0.009 55.757 55.803 -0.092 0.000 0.969 48 Q CB 0.549 29.224 28.738 -0.104 0.000 1.144 48 Q HN 0.195 nan 8.270 nan 0.000 0.577 49 L N 0.078 121.242 121.223 -0.099 0.000 2.102 49 L HA -0.025 4.315 4.340 0.000 0.000 0.202 49 L C 2.185 179.012 176.870 -0.072 0.000 1.076 49 L CA 1.194 55.985 54.840 -0.081 0.000 0.761 49 L CB -0.400 41.603 42.059 -0.094 0.000 0.921 49 L HN 0.181 nan 8.230 nan 0.000 0.444 50 T N 0.278 114.782 114.554 -0.084 0.000 2.674 50 T HA -0.088 4.262 4.350 0.000 0.000 0.265 50 T C -0.580 174.084 174.700 -0.060 0.000 1.039 50 T CA 1.356 63.413 62.100 -0.072 0.000 1.150 50 T CB -1.131 67.689 68.868 -0.079 0.000 0.864 50 T HN 0.178 nan 8.240 nan 0.000 0.427 51 P HA 0.035 nan 4.420 nan 0.000 0.225 51 P C 1.416 178.689 177.300 -0.046 0.000 1.148 51 P CA 0.394 63.464 63.100 -0.051 0.000 0.779 51 P CB -0.101 31.570 31.700 -0.049 0.000 0.780 52 L N -0.858 120.338 121.223 -0.045 0.000 2.109 52 L HA -0.069 4.271 4.340 0.000 0.000 0.207 52 L C 1.977 178.825 176.870 -0.037 0.000 1.086 52 L CA 1.737 56.555 54.840 -0.037 0.000 0.760 52 L CB -0.842 41.196 42.059 -0.034 0.000 0.910 52 L HN -0.104 nan 8.230 nan 0.000 0.437 53 I N -1.023 119.523 120.570 -0.041 0.000 2.406 53 I HA -0.178 3.992 4.170 0.000 0.000 0.249 53 I C 1.901 177.990 176.117 -0.046 0.000 1.122 53 I CA 0.665 61.941 61.300 -0.040 0.000 1.431 53 I CB -0.256 37.720 38.000 -0.040 0.000 1.087 53 I HN 0.088 nan 8.210 nan 0.000 0.424 54 K N 0.949 121.320 120.400 -0.048 0.000 2.432 54 K HA -0.073 4.247 4.320 0.000 0.000 0.196 54 K C 1.820 178.386 176.600 -0.058 0.000 1.038 54 K CA 0.644 56.900 56.287 -0.052 0.000 0.986 54 K CB -0.181 32.290 32.500 -0.048 0.000 0.782 54 K HN 0.110 nan 8.250 nan 0.000 0.485 55 K N 0.088 120.454 120.400 -0.056 0.000 2.365 55 K HA 0.021 4.341 4.320 0.000 0.000 0.199 55 K C 1.586 178.132 176.600 -0.090 0.000 1.045 55 K CA 0.795 57.044 56.287 -0.062 0.000 0.962 55 K CB 0.040 32.512 32.500 -0.046 0.000 0.759 55 K HN 0.130 nan 8.250 nan 0.000 0.469 56 A N 0.428 123.195 122.820 -0.089 0.000 2.121 56 A HA -0.026 4.294 4.320 0.000 0.000 0.218 56 A C 2.102 179.595 177.584 -0.153 0.000 1.154 56 A CA 1.424 53.387 52.037 -0.122 0.000 0.679 56 A CB -0.668 18.282 19.000 -0.084 0.000 0.795 56 A HN 0.482 nan 8.150 nan 0.000 0.458 57 G N -1.497 107.233 108.800 -0.116 0.000 2.422 57 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 57 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 57 G C 1.475 176.296 174.900 -0.131 0.000 1.140 57 G CA 1.594 46.629 45.100 -0.109 0.000 0.775 57 G HN 0.481 nan 8.290 nan 0.000 0.545 58 T N -1.075 113.394 114.554 -0.141 0.000 3.069 58 T HA 0.259 4.609 4.350 0.000 0.000 0.252 58 T C 1.717 176.268 174.700 -0.248 0.000 1.053 58 T CA 0.644 62.658 62.100 -0.144 0.000 0.964 58 T CB 0.190 69.005 68.868 -0.089 0.000 1.005 58 T HN 0.439 nan 8.240 nan 0.000 0.532 59 E N 0.165 120.146 120.200 -0.366 0.000 2.184 59 E HA 0.281 4.631 4.350 0.000 0.000 0.194 59 E C 1.972 177.821 176.600 -1.252 0.000 0.978 59 E CA -0.036 55.918 56.400 -0.743 0.000 0.998 59 E CB -0.020 29.413 29.700 -0.446 0.000 1.240 59 E HN 0.220 nan 8.360 nan 0.000 0.492 60 L N 1.522 122.335 121.223 -0.684 0.000 2.042 60 L HA -0.176 4.164 4.340 0.000 0.000 0.210 60 L C 2.530 179.228 176.870 -0.287 0.000 1.076 60 L CA 0.868 55.485 54.840 -0.372 0.000 0.749 60 L CB -0.470 41.517 42.059 -0.120 0.000 0.893 60 L HN 0.068 nan 8.230 nan 0.000 0.432 61 V N -0.018 119.742 119.914 -0.257 0.000 2.407 61 V HA -0.243 3.877 4.120 0.000 0.000 0.248 61 V C 2.031 178.013 176.094 -0.187 0.000 1.055 61 V CA 1.844 64.038 62.300 -0.176 0.000 1.049 61 V CB -0.736 31.007 31.823 -0.132 0.000 0.662 61 V HN 0.475 nan 8.190 nan 0.000 0.455 62 N N -0.072 118.471 118.700 -0.260 0.000 2.331 62 N HA -0.005 4.735 4.740 0.000 0.000 0.180 62 N C 1.634 177.022 175.510 -0.204 0.000 1.019 62 N CA 1.176 54.125 53.050 -0.169 0.000 0.881 62 N CB -0.373 38.037 38.487 -0.129 0.000 0.972 62 N HN 0.536 nan 8.380 nan 0.000 0.435 63 F N -0.156 119.611 119.950 -0.305 0.000 2.186 63 F HA -0.057 4.470 4.527 0.000 0.000 0.299 63 F C 1.371 176.714 175.800 -0.761 0.000 1.090 63 F CA 0.159 57.770 58.000 -0.648 0.000 1.307 63 F CB 0.048 38.919 39.000 -0.213 0.000 1.019 63 F HN 0.007 nan 8.300 nan 0.000 0.489 64 L N -0.772 120.319 121.223 -0.220 0.000 2.418 64 L HA -0.070 4.270 4.340 0.000 0.000 0.218 64 L C 2.402 179.221 176.870 -0.084 0.000 1.125 64 L CA 0.930 55.670 54.840 -0.166 0.000 0.835 64 L CB -0.878 41.088 42.059 -0.156 0.000 0.953 64 L HN -0.006 nan 8.230 nan 0.000 0.454 65 S N -0.191 115.426 115.700 -0.138 0.000 2.338 65 S HA -0.204 4.266 4.470 0.000 0.000 0.218 65 S C 2.144 176.777 174.600 0.054 0.000 1.032 65 S CA 1.455 59.637 58.200 -0.030 0.000 0.999 65 S CB -0.291 62.905 63.200 -0.007 0.000 0.905 65 S HN 0.568 nan 8.310 nan 0.000 0.439 66 Y N -0.592 119.801 120.300 0.155 0.000 2.571 66 Y HA 0.272 4.822 4.550 0.000 0.000 0.294 66 Y C 1.758 177.738 175.900 0.133 0.000 1.141 66 Y CA 0.020 58.194 58.100 0.124 0.000 1.308 66 Y CB -1.096 37.432 38.460 0.114 0.000 1.002 66 Y HN 0.317 nan 8.280 nan 0.000 0.551 67 F N 0.368 120.300 119.950 -0.030 0.000 2.325 67 F HA -0.055 4.472 4.527 0.000 0.000 0.299 67 F C 1.940 177.764 175.800 0.041 0.000 1.090 67 F CA 0.962 58.980 58.000 0.031 0.000 1.392 67 F CB 0.071 39.022 39.000 -0.083 0.000 1.053 67 F HN -0.017 nan 8.300 nan 0.000 0.521 68 V N -0.565 119.472 119.914 0.204 0.000 2.649 68 V HA -0.162 3.958 4.120 0.000 0.000 0.248 68 V C 1.325 177.467 176.094 0.080 0.000 1.054 68 V CA 1.375 63.751 62.300 0.127 0.000 1.073 68 V CB -0.455 31.424 31.823 0.094 0.000 0.699 68 V HN 0.195 nan 8.190 nan 0.000 0.463 69 E N -0.018 120.240 120.200 0.097 0.000 2.365 69 E HA 0.230 4.580 4.350 0.000 0.000 0.188 69 E C 0.400 177.030 176.600 0.050 0.000 1.102 69 E CA 0.127 56.572 56.400 0.076 0.000 0.927 69 E CB 0.240 30.001 29.700 0.102 0.000 1.073 69 E HN 0.407 nan 8.360 nan 0.000 0.467 70 L N -0.852 120.379 121.223 0.014 0.000 3.153 70 L HA 0.154 4.494 4.340 0.000 0.000 0.354 70 L C 0.667 177.455 176.870 -0.137 0.000 1.300 70 L CA -0.439 54.371 54.840 -0.050 0.000 0.831 70 L CB 0.037 42.069 42.059 -0.044 0.000 1.209 70 L HN 0.187 nan 8.230 nan 0.000 0.574 71 G N -0.201 108.554 108.800 -0.076 0.000 2.948 71 G HA2 0.232 4.192 3.960 0.000 0.000 0.174 71 G HA3 0.232 4.192 3.960 0.000 0.000 0.174 71 G C -0.116 174.747 174.900 -0.063 0.000 1.839 71 G CA 0.586 45.641 45.100 -0.075 0.000 0.908 71 G HN 0.200 nan 8.290 nan 0.000 0.419 72 T N 0.210 114.756 114.554 -0.015 0.000 2.965 72 T HA 0.581 4.931 4.350 0.000 0.000 0.306 72 T C -0.836 173.863 174.700 -0.002 0.000 0.991 72 T CA -0.210 61.884 62.100 -0.010 0.000 1.001 72 T CB 1.596 70.468 68.868 0.006 0.000 0.984 72 T HN 0.413 nan 8.240 nan 0.000 0.446 73 Q N 3.375 123.171 119.800 -0.007 0.000 4.082 73 Q HA 0.173 4.513 4.340 0.000 0.000 0.180 73 Q C -2.196 173.801 176.000 -0.005 0.000 0.863 73 Q CA -1.198 54.604 55.803 -0.003 0.000 0.772 73 Q CB 1.225 29.962 28.738 -0.000 0.000 1.527 73 Q HN 0.362 nan 8.270 nan 0.000 0.441 74 P HA -0.028 nan 4.420 nan 0.000 0.225 74 P C 0.912 178.210 177.300 -0.004 0.000 1.156 74 P CA 0.902 63.998 63.100 -0.006 0.000 0.787 74 P CB 0.312 32.008 31.700 -0.005 0.000 0.802 75 A N 0.288 123.107 122.820 -0.002 0.000 2.178 75 A HA -0.088 4.232 4.320 0.000 0.000 0.218 75 A C 2.027 179.610 177.584 -0.001 0.000 1.157 75 A CA 2.133 54.169 52.037 -0.001 0.000 0.689 75 A CB -1.204 17.796 19.000 0.001 0.000 0.787 75 A HN 0.442 nan 8.150 nan 0.000 0.465 76 T N -3.303 111.249 114.554 -0.002 0.000 3.499 76 T HA 0.402 4.752 4.350 0.000 0.000 0.227 76 T C 0.582 175.279 174.700 -0.004 0.000 0.946 76 T CA 0.613 62.711 62.100 -0.002 0.000 1.368 76 T CB -0.132 68.736 68.868 -0.001 0.000 1.227 76 T HN 0.497 nan 8.240 nan 0.000 0.398 77 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 77 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481