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 1tid_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXSLAIDLE VKQDVLIVRL SGELDHHTAE ELREQVTDVL ENRAIRHIVL DATA SEQUENCE NLGQLTFXDA SGLGVILGRY KQIKNVGGQX VVCAVSPAVK RLFDXSGLFK DATA SEQUENCE IIRVEADEQF ALQALGVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.652 174.600 0.087 0.000 1.055 -1 S CA 0.000 58.248 58.200 0.079 0.000 1.107 -1 S CB 0.000 63.261 63.200 0.102 0.000 0.593 3 L N 2.284 123.547 121.223 0.066 0.000 2.614 3 L HA 0.872 5.212 4.340 -0.000 0.000 0.264 3 L C -0.933 175.964 176.870 0.045 0.000 0.940 3 L CA 0.072 54.949 54.840 0.061 0.000 0.903 3 L CB 1.385 43.486 42.059 0.071 0.000 1.306 3 L HN 0.176 nan 8.230 nan 0.000 0.410 4 A N 5.944 128.787 122.820 0.039 0.000 2.301 4 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 4 A C -0.629 176.972 177.584 0.029 0.000 1.185 4 A CA -0.327 51.728 52.037 0.030 0.000 0.830 4 A CB 0.342 19.358 19.000 0.027 0.000 1.112 4 A HN 0.674 nan 8.150 nan 0.000 0.508 5 I N 2.098 122.682 120.570 0.023 0.000 2.389 5 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 5 I C -0.927 175.200 176.117 0.018 0.000 0.999 5 I CA -0.429 60.883 61.300 0.021 0.000 1.129 5 I CB 2.008 40.017 38.000 0.015 0.000 1.288 5 I HN 0.666 nan 8.210 nan 0.000 0.444 6 D N 7.715 128.126 120.400 0.019 0.000 2.408 6 D HA 0.599 5.239 4.640 -0.000 0.000 0.243 6 D C -1.207 175.103 176.300 0.017 0.000 1.075 6 D CA -0.161 53.849 54.000 0.017 0.000 0.832 6 D CB 1.210 42.021 40.800 0.017 0.000 1.162 6 D HN 0.318 nan 8.370 nan 0.000 0.515 7 L N 2.790 124.022 121.223 0.014 0.000 2.354 7 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 7 L C -0.285 176.592 176.870 0.012 0.000 1.005 7 L CA -0.888 53.960 54.840 0.014 0.000 0.819 7 L CB 2.141 44.206 42.059 0.011 0.000 1.311 7 L HN 0.452 nan 8.230 nan 0.000 0.423 8 E N 1.619 121.827 120.200 0.014 0.000 2.347 8 E HA 0.395 4.745 4.350 -0.000 0.000 0.285 8 E C -1.989 174.619 176.600 0.015 0.000 0.925 8 E CA -0.575 55.833 56.400 0.012 0.000 0.779 8 E CB 2.601 32.308 29.700 0.011 0.000 1.233 8 E HN 0.294 nan 8.360 nan 0.000 0.414 9 V N 4.101 124.022 119.914 0.012 0.000 2.383 9 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 9 V C -0.184 175.919 176.094 0.015 0.000 1.036 9 V CA -0.522 61.786 62.300 0.014 0.000 0.889 9 V CB 1.232 33.061 31.823 0.010 0.000 0.985 9 V HN 0.523 nan 8.190 nan 0.000 0.459 10 K N 4.886 125.298 120.400 0.020 0.000 2.478 10 K HA 0.541 4.861 4.320 -0.000 0.000 0.236 10 K C -0.006 176.609 176.600 0.025 0.000 1.021 10 K CA -0.129 56.169 56.287 0.019 0.000 1.010 10 K CB 0.162 32.673 32.500 0.017 0.000 1.331 10 K HN 0.822 nan 8.250 nan 0.000 0.470 11 Q N 0.611 120.423 119.800 0.020 0.000 1.149 11 Q HA -0.245 4.095 4.340 -0.000 0.000 0.300 11 Q C -0.241 175.774 176.000 0.024 0.000 1.014 11 Q CA 1.716 57.532 55.803 0.022 0.000 0.726 11 Q CB -0.956 27.800 28.738 0.029 0.000 4.217 11 Q HN 0.837 nan 8.270 nan 0.000 0.463 12 D N 1.298 121.718 120.400 0.033 0.000 2.346 12 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 12 D C -0.143 176.189 176.300 0.053 0.000 1.173 12 D CA 0.410 54.425 54.000 0.026 0.000 0.878 12 D CB -0.055 40.752 40.800 0.011 0.000 0.919 12 D HN 0.102 nan 8.370 nan 0.000 0.513 13 V N 0.903 120.859 119.914 0.069 0.000 2.604 13 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 13 V C -0.439 175.688 176.094 0.055 0.000 1.043 13 V CA -1.168 61.187 62.300 0.092 0.000 0.888 13 V CB 1.966 33.849 31.823 0.099 0.000 0.995 13 V HN 0.120 nan 8.190 nan 0.000 0.429 14 L N 6.229 127.485 121.223 0.054 0.000 2.296 14 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 14 L C -0.628 176.267 176.870 0.042 0.000 1.023 14 L CA 0.252 55.115 54.840 0.037 0.000 0.812 14 L CB 1.049 43.124 42.059 0.027 0.000 1.223 14 L HN 0.544 nan 8.230 nan 0.000 0.421 15 I N 5.685 126.274 120.570 0.033 0.000 2.377 15 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 15 I C -0.837 175.298 176.117 0.030 0.000 0.987 15 I CA -0.829 60.491 61.300 0.034 0.000 1.185 15 I CB 1.809 39.825 38.000 0.027 0.000 1.341 15 I HN 0.272 nan 8.210 nan 0.000 0.455 16 V N 6.882 126.817 119.914 0.035 0.000 2.407 16 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 16 V C -0.202 175.914 176.094 0.038 0.000 1.018 16 V CA -0.718 61.603 62.300 0.034 0.000 0.842 16 V CB 1.450 33.295 31.823 0.036 0.000 0.996 16 V HN 0.674 nan 8.190 nan 0.000 0.426 17 R N 5.383 125.902 120.500 0.033 0.000 2.343 17 R HA 0.722 5.062 4.340 -0.000 0.000 0.320 17 R C -1.264 175.056 176.300 0.034 0.000 0.956 17 R CA -0.638 55.482 56.100 0.034 0.000 0.836 17 R CB 1.975 32.291 30.300 0.028 0.000 1.151 17 R HN 0.551 nan 8.270 nan 0.000 0.450 18 L N 1.390 122.636 121.223 0.039 0.000 2.317 18 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 18 L C 0.074 176.968 176.870 0.040 0.000 1.024 18 L CA -0.686 54.179 54.840 0.041 0.000 0.810 18 L CB 2.027 44.115 42.059 0.049 0.000 1.240 18 L HN 0.548 nan 8.230 nan 0.000 0.427 19 S N 1.667 117.392 115.700 0.041 0.000 2.707 19 S HA 0.857 5.327 4.470 -0.000 0.000 0.303 19 S C -0.206 174.424 174.600 0.049 0.000 1.132 19 S CA 0.306 58.531 58.200 0.041 0.000 1.046 19 S CB 1.186 64.405 63.200 0.033 0.000 1.004 19 S HN 1.072 nan 8.310 nan 0.000 0.483 20 G N 4.123 112.958 108.800 0.059 0.000 2.255 20 G HA2 0.028 3.988 3.960 -0.000 0.000 0.216 20 G HA3 0.028 3.988 3.960 -0.000 0.000 0.216 20 G C -1.599 173.368 174.900 0.113 0.000 1.307 20 G CA -0.721 44.423 45.100 0.073 0.000 1.162 20 G HN 0.688 nan 8.290 nan 0.000 0.494 21 E N -0.300 119.983 120.200 0.138 0.000 2.179 21 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 21 E C -1.071 175.673 176.600 0.241 0.000 0.945 21 E CA -0.813 55.736 56.400 0.249 0.000 0.792 21 E CB 2.583 32.404 29.700 0.202 0.000 1.125 21 E HN 0.375 nan 8.360 nan 0.000 0.397 22 L N 4.482 125.873 121.223 0.280 0.000 2.335 22 L HA 0.266 4.606 4.340 -0.000 0.000 0.268 22 L C -1.134 175.877 176.870 0.234 0.000 1.037 22 L CA -0.204 54.743 54.840 0.177 0.000 0.895 22 L CB -0.065 42.045 42.059 0.084 0.000 1.266 22 L HN 0.530 nan 8.230 nan 0.000 0.439 23 D N -0.100 120.460 120.400 0.267 0.000 2.727 23 D HA 0.179 4.819 4.640 -0.000 0.000 0.264 23 D C 1.009 177.435 176.300 0.210 0.000 1.101 23 D CA -0.353 53.832 54.000 0.310 0.000 1.122 23 D CB 0.342 41.374 40.800 0.385 0.000 1.390 23 D HN 0.351 nan 8.370 nan 0.000 0.606 24 H N -0.726 118.436 119.070 0.154 0.000 2.255 24 H HA -0.275 4.281 4.556 -0.000 0.000 0.290 24 H C 1.894 177.287 175.328 0.109 0.000 1.087 24 H CA 3.028 59.144 56.048 0.113 0.000 1.213 24 H CB -0.522 29.305 29.762 0.109 0.000 1.349 24 H HN 0.630 nan 8.280 nan 0.000 0.487 25 H N -0.844 118.231 119.070 0.008 0.000 2.251 25 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 25 H C 2.429 177.716 175.328 -0.068 0.000 1.078 25 H CA 2.628 58.647 56.048 -0.049 0.000 1.246 25 H CB -0.818 28.975 29.762 0.052 0.000 1.358 25 H HN 0.411 nan 8.280 nan 0.000 0.488 26 T N -0.186 114.383 114.554 0.024 0.000 2.720 26 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 26 T C 2.072 176.740 174.700 -0.053 0.000 1.037 26 T CA 1.424 63.518 62.100 -0.009 0.000 1.144 26 T CB -0.730 68.202 68.868 0.107 0.000 0.864 26 T HN 0.567 nan 8.240 nan 0.000 0.444 27 A N 0.773 123.571 122.820 -0.036 0.000 2.015 27 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 27 A C 2.099 179.629 177.584 -0.090 0.000 1.163 27 A CA 1.839 53.854 52.037 -0.036 0.000 0.646 27 A CB -0.430 18.569 19.000 -0.003 0.000 0.806 27 A HN 0.465 nan 8.150 nan 0.000 0.448 28 E N 0.416 120.511 120.200 -0.175 0.000 2.152 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 28 E C 1.836 178.348 176.600 -0.146 0.000 0.983 28 E CA 1.531 57.821 56.400 -0.184 0.000 0.818 28 E CB -0.188 29.345 29.700 -0.279 0.000 0.758 28 E HN 0.581 nan 8.360 nan 0.000 0.467 29 E N -0.360 119.741 120.200 -0.165 0.000 2.152 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 29 E C 1.859 178.420 176.600 -0.066 0.000 0.983 29 E CA 0.738 57.066 56.400 -0.119 0.000 0.818 29 E CB -0.435 29.189 29.700 -0.127 0.000 0.758 29 E HN 0.320 nan 8.360 nan 0.000 0.467 30 L N 1.248 122.439 121.223 -0.052 0.000 2.027 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 30 L C 2.488 179.345 176.870 -0.023 0.000 1.074 30 L CA 2.152 56.978 54.840 -0.023 0.000 0.745 30 L CB -0.753 41.303 42.059 -0.006 0.000 0.898 30 L HN 0.156 nan 8.230 nan 0.000 0.433 31 R N -0.403 120.078 120.500 -0.032 0.000 2.117 31 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 31 R C 1.982 178.266 176.300 -0.028 0.000 1.143 31 R CA 1.993 58.077 56.100 -0.027 0.000 0.968 31 R CB -0.273 30.006 30.300 -0.036 0.000 0.863 31 R HN 0.585 nan 8.270 nan 0.000 0.444 32 E N 0.139 120.317 120.200 -0.036 0.000 2.072 32 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 32 E C 2.191 178.778 176.600 -0.022 0.000 0.982 32 E CA 1.046 57.428 56.400 -0.031 0.000 0.803 32 E CB -0.042 29.634 29.700 -0.040 0.000 0.755 32 E HN 0.548 nan 8.360 nan 0.000 0.453 33 Q N 0.469 120.257 119.800 -0.021 0.000 2.119 33 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 33 Q C 2.375 178.370 176.000 -0.009 0.000 0.972 33 Q CA 1.088 56.883 55.803 -0.013 0.000 0.847 33 Q CB 0.121 28.854 28.738 -0.010 0.000 0.903 33 Q HN 0.128 nan 8.270 nan 0.000 0.433 34 V N 0.904 120.813 119.914 -0.008 0.000 2.283 34 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 34 V C 2.584 178.673 176.094 -0.009 0.000 1.039 34 V CA 2.152 64.449 62.300 -0.005 0.000 1.016 34 V CB -1.200 30.622 31.823 -0.001 0.000 0.650 34 V HN 0.555 nan 8.190 nan 0.000 0.449 35 T N -2.382 112.164 114.554 -0.013 0.000 2.833 35 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 35 T C 1.712 176.402 174.700 -0.016 0.000 1.054 35 T CA 1.703 63.794 62.100 -0.016 0.000 1.135 35 T CB -0.477 68.380 68.868 -0.018 0.000 0.869 35 T HN 0.488 nan 8.240 nan 0.000 0.466 36 D N 0.866 121.257 120.400 -0.014 0.000 2.097 36 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 36 D C 2.181 178.475 176.300 -0.011 0.000 0.989 36 D CA 1.138 55.130 54.000 -0.012 0.000 0.827 36 D CB 0.052 40.845 40.800 -0.011 0.000 0.966 36 D HN 0.321 nan 8.370 nan 0.000 0.456 37 V N 1.574 121.483 119.914 -0.009 0.000 2.515 37 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 37 V C 2.605 178.693 176.094 -0.011 0.000 1.058 37 V CA 0.819 63.115 62.300 -0.008 0.000 1.064 37 V CB -0.338 31.483 31.823 -0.004 0.000 0.675 37 V HN 0.278 nan 8.190 nan 0.000 0.461 38 L N -0.282 120.932 121.223 -0.015 0.000 2.201 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 38 L C 2.499 179.355 176.870 -0.022 0.000 1.105 38 L CA 1.511 56.339 54.840 -0.021 0.000 0.775 38 L CB -0.578 41.466 42.059 -0.026 0.000 0.913 38 L HN 0.452 nan 8.230 nan 0.000 0.440 39 E N -0.081 120.107 120.200 -0.019 0.000 2.112 39 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 39 E C 1.671 178.262 176.600 -0.016 0.000 0.979 39 E CA 0.645 57.034 56.400 -0.018 0.000 0.814 39 E CB 0.037 29.728 29.700 -0.016 0.000 0.762 39 E HN 0.508 nan 8.360 nan 0.000 0.460 40 N N 0.536 119.228 118.700 -0.013 0.000 2.446 40 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 40 N C 0.247 175.750 175.510 -0.011 0.000 1.054 40 N CA 0.580 53.623 53.050 -0.011 0.000 0.905 40 N CB 0.444 38.926 38.487 -0.009 0.000 0.973 40 N HN 0.054 nan 8.380 nan 0.000 0.448 41 R N -0.232 120.260 120.500 -0.013 0.000 2.725 41 R HA 0.486 4.826 4.340 -0.000 0.000 0.277 41 R C -1.032 175.256 176.300 -0.020 0.000 0.987 41 R CA -0.671 55.421 56.100 -0.014 0.000 0.901 41 R CB 1.703 31.998 30.300 -0.009 0.000 1.207 41 R HN -0.141 nan 8.270 nan 0.000 0.463 42 A N 3.563 126.370 122.820 -0.022 0.000 2.990 42 A HA 0.255 4.575 4.320 -0.000 0.000 0.282 42 A C 0.195 177.757 177.584 -0.037 0.000 1.688 42 A CA -0.161 51.858 52.037 -0.031 0.000 1.391 42 A CB -0.796 18.187 19.000 -0.029 0.000 1.112 42 A HN 0.555 nan 8.150 nan 0.000 0.588 43 I N 1.536 122.081 120.570 -0.041 0.000 2.325 43 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 43 I C 1.483 177.546 176.117 -0.091 0.000 1.019 43 I CA -0.206 61.067 61.300 -0.046 0.000 1.302 43 I CB 1.357 39.341 38.000 -0.026 0.000 1.401 43 I HN 0.748 nan 8.210 nan 0.000 0.485 44 R N 4.462 124.878 120.500 -0.141 0.000 2.123 44 R HA 0.156 4.496 4.340 -0.000 0.000 0.209 44 R C 0.205 176.258 176.300 -0.412 0.000 1.078 44 R CA 0.445 56.358 56.100 -0.311 0.000 1.028 44 R CB 0.452 30.494 30.300 -0.429 0.000 0.939 44 R HN 0.559 nan 8.270 nan 0.000 0.463 45 H N -0.602 118.466 119.070 -0.003 0.000 2.679 45 H HA 0.410 4.966 4.556 -0.000 0.000 0.367 45 H C -0.668 174.668 175.328 0.013 0.000 1.162 45 H CA -0.621 55.433 56.048 0.009 0.000 1.181 45 H CB 2.023 31.795 29.762 0.017 0.000 1.693 45 H HN 0.025 nan 8.280 nan 0.000 0.538 46 I N 1.689 122.357 120.570 0.164 0.000 2.545 46 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 46 I C -0.560 175.612 176.117 0.092 0.000 1.040 46 I CA -0.977 60.382 61.300 0.099 0.000 1.068 46 I CB 2.551 40.593 38.000 0.071 0.000 1.251 46 I HN 0.099 nan 8.210 nan 0.000 0.424 47 V N 6.334 126.290 119.914 0.070 0.000 2.407 47 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 47 V C -0.589 175.541 176.094 0.060 0.000 1.018 47 V CA -0.597 61.740 62.300 0.062 0.000 0.842 47 V CB 1.973 33.825 31.823 0.049 0.000 0.996 47 V HN 0.390 nan 8.190 nan 0.000 0.426 48 L N 5.450 126.714 121.223 0.068 0.000 2.264 48 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 48 L C 0.088 177.005 176.870 0.079 0.000 1.039 48 L CA 0.170 55.054 54.840 0.073 0.000 0.829 48 L CB 0.937 43.046 42.059 0.084 0.000 1.211 48 L HN 0.609 nan 8.230 nan 0.000 0.427 49 N N 5.528 124.266 118.700 0.063 0.000 2.415 49 N HA 0.157 4.897 4.740 -0.000 0.000 0.246 49 N C 0.165 175.709 175.510 0.057 0.000 1.078 49 N CA -0.080 53.005 53.050 0.058 0.000 0.942 49 N CB 0.704 39.218 38.487 0.044 0.000 1.140 49 N HN 0.765 nan 8.380 nan 0.000 0.501 50 L N 2.516 123.776 121.223 0.061 0.000 2.653 50 L HA 0.212 4.552 4.340 -0.000 0.000 0.231 50 L C 2.104 178.990 176.870 0.028 0.000 1.153 50 L CA -0.148 54.721 54.840 0.048 0.000 0.933 50 L CB -0.090 41.999 42.059 0.050 0.000 1.175 50 L HN 0.539 nan 8.230 nan 0.000 0.473 51 G N 0.540 109.359 108.800 0.030 0.000 2.574 51 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 51 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 51 G C 1.294 176.206 174.900 0.020 0.000 1.173 51 G CA 0.624 45.738 45.100 0.023 0.000 0.772 51 G HN 0.475 nan 8.290 nan 0.000 0.585 52 Q N -0.494 119.321 119.800 0.025 0.000 2.280 52 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 52 Q C 0.010 176.029 176.000 0.032 0.000 0.903 52 Q CA -0.570 55.249 55.803 0.026 0.000 0.948 52 Q CB 0.340 29.094 28.738 0.027 0.000 1.058 52 Q HN 0.344 nan 8.270 nan 0.000 0.493 53 L N 0.692 121.933 121.223 0.030 0.000 2.410 53 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 53 L C 1.026 177.923 176.870 0.045 0.000 1.144 53 L CA 0.959 55.823 54.840 0.039 0.000 0.863 53 L CB 1.024 43.097 42.059 0.025 0.000 1.140 53 L HN -0.053 nan 8.230 nan 0.000 0.463 54 T N 4.926 119.528 114.554 0.081 0.000 3.031 54 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 54 T C -0.168 174.647 174.700 0.192 0.000 1.060 54 T CA 0.694 62.859 62.100 0.108 0.000 1.135 54 T CB -0.014 68.918 68.868 0.106 0.000 0.896 54 T HN 0.482 nan 8.240 nan 0.000 0.472 58 A N -0.342 122.491 122.820 0.022 0.000 2.125 58 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 58 A C 1.817 179.436 177.584 0.060 0.000 1.156 58 A CA 1.900 53.961 52.037 0.041 0.000 0.671 58 A CB -0.909 18.118 19.000 0.046 0.000 0.794 58 A HN 0.383 nan 8.150 nan 0.000 0.459 59 S N -0.481 115.270 115.700 0.085 0.000 2.453 59 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 59 S C 1.963 176.603 174.600 0.067 0.000 1.005 59 S CA 0.826 59.085 58.200 0.099 0.000 0.949 59 S CB -0.275 63.016 63.200 0.152 0.000 0.774 59 S HN 0.757 nan 8.310 nan 0.000 0.510 60 G N 1.874 110.707 108.800 0.054 0.000 2.394 60 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 60 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 60 G C 1.300 176.243 174.900 0.071 0.000 1.176 60 G CA 0.373 45.506 45.100 0.056 0.000 0.786 60 G HN 0.418 nan 8.290 nan 0.000 0.533 61 L N 0.906 122.173 121.223 0.072 0.000 1.989 61 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 61 L C 3.220 180.103 176.870 0.020 0.000 1.071 61 L CA 1.237 56.108 54.840 0.051 0.000 0.749 61 L CB -1.025 41.063 42.059 0.048 0.000 0.890 61 L HN 0.317 nan 8.230 nan 0.000 0.431 62 G N -0.283 108.535 108.800 0.030 0.000 2.529 62 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 62 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 62 G C 1.674 176.587 174.900 0.022 0.000 1.177 62 G CA 1.219 46.334 45.100 0.026 0.000 0.773 62 G HN 0.247 nan 8.290 nan 0.000 0.573 63 V N 0.650 120.579 119.914 0.024 0.000 2.626 63 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 63 V C 2.666 178.773 176.094 0.021 0.000 1.067 63 V CA 1.582 63.892 62.300 0.017 0.000 1.081 63 V CB -0.226 31.605 31.823 0.013 0.000 0.686 63 V HN 0.465 nan 8.190 nan 0.000 0.468 64 I N -0.848 119.735 120.570 0.020 0.000 2.277 64 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 64 I C 2.278 178.406 176.117 0.020 0.000 1.094 64 I CA 1.187 62.493 61.300 0.011 0.000 1.393 64 I CB -0.304 37.681 38.000 -0.025 0.000 1.078 64 I HN 0.355 nan 8.210 nan 0.000 0.417 65 L N 1.244 122.470 121.223 0.006 0.000 2.046 65 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 65 L C 2.282 179.198 176.870 0.077 0.000 1.077 65 L CA 2.154 57.014 54.840 0.033 0.000 0.747 65 L CB -1.299 40.760 42.059 0.000 0.000 0.896 65 L HN 0.195 nan 8.230 nan 0.000 0.432 66 G N -1.441 107.384 108.800 0.041 0.000 2.422 66 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 66 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 66 G C 1.705 176.617 174.900 0.020 0.000 1.140 66 G CA 0.521 45.638 45.100 0.027 0.000 0.775 66 G HN 0.262 nan 8.290 nan 0.000 0.545 67 R N -0.885 119.634 120.500 0.033 0.000 2.153 67 R HA 0.092 4.432 4.340 -0.000 0.000 0.218 67 R C 1.973 178.290 176.300 0.028 0.000 1.072 67 R CA 0.324 56.437 56.100 0.021 0.000 0.990 67 R CB -0.798 29.519 30.300 0.030 0.000 0.889 67 R HN 0.524 nan 8.270 nan 0.000 0.452 68 Y N 1.004 121.283 120.300 -0.035 0.000 2.184 68 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 68 Y C 1.457 177.338 175.900 -0.031 0.000 1.129 68 Y CA 1.601 59.680 58.100 -0.036 0.000 1.144 68 Y CB -0.013 38.414 38.460 -0.055 0.000 0.995 68 Y HN -0.110 nan 8.280 nan 0.000 0.513 69 K N 0.051 120.339 120.400 -0.186 0.000 2.211 69 K HA -0.229 4.091 4.320 -0.000 0.000 0.204 69 K C 2.103 178.554 176.600 -0.249 0.000 1.047 69 K CA 1.811 57.948 56.287 -0.249 0.000 0.935 69 K CB -0.159 32.309 32.500 -0.052 0.000 0.728 69 K HN 0.556 nan 8.250 nan 0.000 0.452 70 Q N 0.045 119.740 119.800 -0.176 0.000 2.083 70 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 70 Q C 1.978 177.872 176.000 -0.176 0.000 0.969 70 Q CA 0.801 56.522 55.803 -0.136 0.000 0.838 70 Q CB 0.120 28.809 28.738 -0.081 0.000 0.900 70 Q HN 0.255 nan 8.270 nan 0.000 0.436 71 I N 0.957 121.392 120.570 -0.224 0.000 2.500 71 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 71 I C 2.208 178.144 176.117 -0.302 0.000 1.142 71 I CA 1.134 62.303 61.300 -0.217 0.000 1.451 71 I CB -0.772 37.147 38.000 -0.135 0.000 1.093 71 I HN 0.186 nan 8.210 nan 0.000 0.430 72 K N 1.183 121.266 120.400 -0.528 0.000 2.057 72 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 72 K C 1.730 178.183 176.600 -0.246 0.000 1.049 72 K CA 1.259 57.249 56.287 -0.494 0.000 0.931 72 K CB 0.049 32.114 32.500 -0.725 0.000 0.714 72 K HN 0.264 nan 8.250 nan 0.000 0.440 73 N N 0.734 119.305 118.700 -0.215 0.000 2.272 73 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 73 N C 1.439 176.883 175.510 -0.110 0.000 1.014 73 N CA 1.599 54.568 53.050 -0.135 0.000 0.870 73 N CB -0.019 38.400 38.487 -0.115 0.000 0.975 73 N HN 0.237 nan 8.380 nan 0.000 0.433 74 V N -3.946 115.891 119.914 -0.128 0.000 3.376 74 V HA 0.520 4.640 4.120 -0.000 0.000 0.313 74 V C 1.125 177.150 176.094 -0.116 0.000 1.393 74 V CA 0.061 62.294 62.300 -0.113 0.000 1.125 74 V CB -0.132 31.618 31.823 -0.123 0.000 1.037 74 V HN 0.189 nan 8.190 nan 0.000 0.440 75 G N -0.191 108.546 108.800 -0.105 0.000 2.176 75 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.252 75 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.252 75 G C 0.473 175.330 174.900 -0.072 0.000 1.024 75 G CA 0.242 45.301 45.100 -0.069 0.000 0.755 75 G HN 1.307 nan 8.290 nan 0.000 0.507 76 G N -1.597 107.127 108.800 -0.127 0.000 2.557 76 G HA2 0.698 4.658 3.960 -0.000 0.000 0.302 76 G HA3 0.698 4.658 3.960 -0.000 0.000 0.302 76 G C -0.123 174.859 174.900 0.137 0.000 1.311 76 G CA -0.319 44.691 45.100 -0.150 0.000 1.030 76 G HN 0.502 nan 8.290 nan 0.000 0.509 80 V N 3.186 123.151 119.914 0.086 0.000 2.547 80 V HA 0.822 4.942 4.120 -0.000 0.000 0.299 80 V C 0.127 176.299 176.094 0.130 0.000 1.040 80 V CA -0.379 61.999 62.300 0.130 0.000 0.913 80 V CB 1.689 33.646 31.823 0.223 0.000 0.992 80 V HN 1.207 nan 8.190 nan 0.000 0.449 81 C N 1.652 121.021 119.300 0.115 0.000 3.090 81 C HA 0.913 5.373 4.460 -0.000 0.000 0.305 81 C C 0.556 175.593 174.990 0.079 0.000 1.292 81 C CA -0.615 58.461 59.018 0.098 0.000 1.482 81 C CB 0.801 28.597 27.740 0.094 0.000 1.897 81 C HN 2.307 nan 8.230 nan 0.000 0.469 82 A N 0.509 123.368 122.820 0.065 0.000 2.846 82 A HA -0.042 4.278 4.320 -0.000 0.000 0.287 82 A C -0.142 177.454 177.584 0.021 0.000 1.469 82 A CA 0.678 52.741 52.037 0.043 0.000 0.757 82 A CB -2.411 16.614 19.000 0.042 0.000 1.033 82 A HN 1.890 nan 8.150 nan 0.000 0.516 83 V N 1.952 121.873 119.914 0.012 0.000 2.488 83 V HA 0.446 4.566 4.120 -0.000 0.000 0.277 83 V C 1.298 177.348 176.094 -0.074 0.000 1.046 83 V CA 0.332 62.604 62.300 -0.045 0.000 0.986 83 V CB 1.323 33.112 31.823 -0.057 0.000 0.989 83 V HN 1.241 nan 8.190 nan 0.000 0.475 84 S N 5.675 121.316 115.700 -0.098 0.000 2.614 84 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 84 S C -1.724 172.806 174.600 -0.117 0.000 1.303 84 S CA -1.035 57.115 58.200 -0.084 0.000 1.000 84 S CB 1.156 64.316 63.200 -0.068 0.000 0.935 84 S HN 0.505 nan 8.310 nan 0.000 0.551 85 P HA -0.078 nan 4.420 nan 0.000 0.214 85 P C 1.741 178.973 177.300 -0.113 0.000 1.163 85 P CA 2.055 65.102 63.100 -0.088 0.000 0.883 85 P CB -0.327 31.339 31.700 -0.056 0.000 0.788 86 A N -0.597 122.162 122.820 -0.101 0.000 1.884 86 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 86 A C 2.385 179.860 177.584 -0.181 0.000 1.197 86 A CA 2.441 54.412 52.037 -0.110 0.000 0.637 86 A CB -1.830 17.120 19.000 -0.083 0.000 0.827 86 A HN 0.059 nan 8.150 nan 0.000 0.450 87 V N 0.222 119.986 119.914 -0.250 0.000 2.358 87 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 87 V C 2.549 178.260 176.094 -0.639 0.000 1.047 87 V CA 2.226 64.269 62.300 -0.427 0.000 1.035 87 V CB -0.639 30.915 31.823 -0.449 0.000 0.658 87 V HN 0.649 nan 8.190 nan 0.000 0.452 88 K N 0.389 120.503 120.400 -0.478 0.000 2.063 88 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 88 K C 2.376 178.868 176.600 -0.180 0.000 1.048 88 K CA 1.943 58.009 56.287 -0.370 0.000 0.928 88 K CB -0.208 32.190 32.500 -0.171 0.000 0.713 88 K HN 0.337 nan 8.250 nan 0.000 0.442 89 R N 0.700 121.116 120.500 -0.140 0.000 2.103 89 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 89 R C 2.372 178.671 176.300 -0.003 0.000 1.142 89 R CA 1.483 57.551 56.100 -0.054 0.000 0.960 89 R CB -0.240 30.026 30.300 -0.057 0.000 0.858 89 R HN 0.237 nan 8.270 nan 0.000 0.439 90 L N -0.394 120.803 121.223 -0.044 0.000 2.141 90 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 90 L C 2.199 179.216 176.870 0.244 0.000 1.094 90 L CA 1.096 55.967 54.840 0.052 0.000 0.763 90 L CB -0.381 41.680 42.059 0.003 0.000 0.908 90 L HN 0.281 nan 8.230 nan 0.000 0.437 91 F N -0.063 119.909 119.950 0.037 0.000 2.293 91 F HA -0.135 4.392 4.527 0.000 0.000 0.300 91 F C 1.356 177.272 175.800 0.193 0.000 1.086 91 F CA -0.335 57.713 58.000 0.081 0.000 1.375 91 F CB -0.049 39.007 39.000 0.093 0.000 1.045 91 F HN 0.169 nan 8.300 nan 0.000 0.516 95 G N 1.738 110.469 108.800 -0.115 0.000 2.198 95 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 95 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 95 G C 0.440 174.937 174.900 -0.672 0.000 1.042 95 G CA 0.456 45.251 45.100 -0.509 0.000 0.791 95 G HN 0.813 nan 8.290 nan 0.000 0.502 96 L N -0.026 120.988 121.223 -0.349 0.000 2.275 96 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 96 L C 2.678 179.315 176.870 -0.388 0.000 1.119 96 L CA 2.592 57.211 54.840 -0.368 0.000 0.790 96 L CB -0.579 41.259 42.059 -0.368 0.000 0.919 96 L HN 0.583 nan 8.230 nan 0.000 0.443 97 F N -1.112 118.750 119.950 -0.147 0.000 2.216 97 F HA -0.147 4.379 4.527 -0.000 0.000 0.300 97 F C 1.981 177.709 175.800 -0.121 0.000 1.085 97 F CA 1.043 58.977 58.000 -0.110 0.000 1.326 97 F CB -1.356 37.635 39.000 -0.015 0.000 1.027 97 F HN -0.077 nan 8.300 nan 0.000 0.497 98 K N 0.705 120.753 120.400 -0.586 0.000 2.442 98 K HA -0.037 4.283 4.320 -0.000 0.000 0.199 98 K C 1.785 178.242 176.600 -0.239 0.000 1.044 98 K CA 1.445 57.544 56.287 -0.313 0.000 0.941 98 K CB -0.147 32.066 32.500 -0.479 0.000 0.759 98 K HN 0.607 nan 8.250 nan 0.000 0.472 99 I N -0.782 119.589 120.570 -0.332 0.000 4.557 99 I HA 0.183 4.353 4.170 -0.000 0.000 0.333 99 I C -0.877 174.956 176.117 -0.473 0.000 1.332 99 I CA -0.265 60.753 61.300 -0.470 0.000 1.240 99 I CB 0.972 38.564 38.000 -0.679 0.000 1.312 99 I HN -0.130 nan 8.210 nan 0.000 0.457 100 I N 2.165 122.561 120.570 -0.290 0.000 2.447 100 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 100 I C -0.273 175.808 176.117 -0.061 0.000 1.023 100 I CA -0.532 60.650 61.300 -0.196 0.000 1.083 100 I CB 1.541 39.364 38.000 -0.295 0.000 1.245 100 I HN 0.007 nan 8.210 nan 0.000 0.434 101 R N 5.288 125.781 120.500 -0.011 0.000 2.490 101 R HA 0.602 4.942 4.340 -0.000 0.000 0.280 101 R C -1.027 175.304 176.300 0.051 0.000 1.077 101 R CA -0.612 55.505 56.100 0.028 0.000 1.065 101 R CB 1.101 31.419 30.300 0.031 0.000 1.003 101 R HN 0.430 nan 8.270 nan 0.000 0.470 102 V N 3.112 123.067 119.914 0.068 0.000 2.459 102 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 102 V C -0.092 176.037 176.094 0.059 0.000 1.029 102 V CA -0.675 61.681 62.300 0.092 0.000 0.874 102 V CB 1.723 33.622 31.823 0.127 0.000 0.985 102 V HN 0.678 nan 8.190 nan 0.000 0.438 103 E N 1.651 121.895 120.200 0.072 0.000 2.359 103 E HA 0.655 5.005 4.350 -0.000 0.000 0.266 103 E C 0.855 177.500 176.600 0.074 0.000 0.920 103 E CA -0.283 56.156 56.400 0.065 0.000 0.788 103 E CB 2.257 32.025 29.700 0.114 0.000 1.279 103 E HN 0.574 nan 8.360 nan 0.000 0.438 104 A N 1.595 124.455 122.820 0.066 0.000 1.849 104 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 104 A C 0.620 178.283 177.584 0.132 0.000 1.202 104 A CA 2.645 54.736 52.037 0.089 0.000 0.629 104 A CB -0.404 18.674 19.000 0.130 0.000 0.834 104 A HN 0.719 nan 8.150 nan 0.000 0.447 105 D N -4.489 116.030 120.400 0.199 0.000 2.851 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.339 105 D C 0.167 176.533 176.300 0.110 0.000 1.347 105 D CA -0.038 54.041 54.000 0.132 0.000 0.888 105 D CB -0.095 40.764 40.800 0.099 0.000 1.431 105 D HN 0.058 nan 8.370 nan 0.000 0.509 106 E N -1.186 119.048 120.200 0.056 0.000 2.394 106 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 106 E C 1.000 177.589 176.600 -0.019 0.000 1.029 106 E CA 1.507 57.922 56.400 0.025 0.000 0.855 106 E CB 0.177 29.884 29.700 0.013 0.000 0.770 106 E HN 0.244 nan 8.360 nan 0.000 0.527 107 Q N -1.356 118.395 119.800 -0.081 0.000 2.324 107 Q HA 0.100 4.440 4.340 -0.000 0.000 0.207 107 Q C 1.272 177.144 176.000 -0.213 0.000 0.928 107 Q CA 0.759 56.440 55.803 -0.202 0.000 0.890 107 Q CB -0.016 28.504 28.738 -0.363 0.000 1.001 107 Q HN 0.324 nan 8.270 nan 0.000 0.517 108 F N -0.055 119.895 119.950 0.000 0.000 2.325 108 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 108 F C 2.032 177.829 175.800 -0.005 0.000 1.090 108 F CA 0.545 58.544 58.000 -0.002 0.000 1.392 108 F CB -0.003 38.997 39.000 0.001 0.000 1.053 108 F HN 0.113 nan 8.300 nan 0.000 0.521 109 A N 0.409 123.321 122.820 0.154 0.000 1.855 109 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 109 A C 2.120 179.727 177.584 0.039 0.000 1.191 109 A CA 1.194 53.284 52.037 0.089 0.000 0.613 109 A CB -1.028 18.014 19.000 0.070 0.000 0.829 109 A HN 0.355 nan 8.150 nan 0.000 0.442 110 L N -0.620 120.612 121.223 0.015 0.000 2.187 110 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 110 L C 2.858 179.718 176.870 -0.015 0.000 1.100 110 L CA 1.690 56.523 54.840 -0.013 0.000 0.765 110 L CB -0.402 41.642 42.059 -0.025 0.000 0.904 110 L HN 0.615 nan 8.230 nan 0.000 0.437 111 Q N -0.021 119.785 119.800 0.011 0.000 2.123 111 Q HA -0.157 4.183 4.340 -0.000 0.000 0.199 111 Q C 2.286 178.304 176.000 0.030 0.000 0.966 111 Q CA 1.285 57.105 55.803 0.029 0.000 0.845 111 Q CB 0.027 28.817 28.738 0.088 0.000 0.907 111 Q HN 0.510 nan 8.270 nan 0.000 0.439 112 A N 0.597 123.441 122.820 0.040 0.000 2.019 112 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 112 A C 1.624 179.176 177.584 -0.054 0.000 1.164 112 A CA 0.803 52.847 52.037 0.012 0.000 0.644 112 A CB -0.271 18.744 19.000 0.025 0.000 0.805 112 A HN 0.421 nan 8.150 nan 0.000 0.449 113 L N -0.707 120.459 121.223 -0.095 0.000 2.728 113 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 113 L C 1.503 178.293 176.870 -0.134 0.000 1.197 113 L CA 0.236 54.943 54.840 -0.223 0.000 0.992 113 L CB -0.424 41.465 42.059 -0.284 0.000 1.263 113 L HN 0.492 nan 8.230 nan 0.000 0.484 114 G N 0.307 109.071 108.800 -0.060 0.000 2.309 114 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.286 114 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.286 114 G C 0.764 175.654 174.900 -0.016 0.000 1.002 114 G CA 0.705 45.790 45.100 -0.025 0.000 0.786 114 G HN 0.283 nan 8.290 nan 0.000 0.511 115 V N -1.098 118.802 119.914 -0.023 0.000 2.992 115 V HA 0.550 4.670 4.120 -0.000 0.000 0.250 115 V C 1.576 177.663 176.094 -0.012 0.000 1.090 115 V CA 1.967 64.261 62.300 -0.010 0.000 1.101 115 V CB -0.049 31.768 31.823 -0.009 0.000 0.743 115 V HN 1.237 nan 8.190 nan 0.000 0.468 116 A N 0.000 122.809 122.820 -0.019 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 116 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486