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 3mjq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNFLETIEDX ILIINREGRL LYANTAVPKK LGYTHEELXS XHILTITSAG DATA SEQUENCE KXAEGEKILA ELFAGKKESL PLSLEKKEGT SIPAKARIWQ GKWHNEPCLF DATA SEQUENCE AIIKDL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.672 176.600 0.120 0.000 0.988 2 K CA 0.000 56.333 56.287 0.076 0.000 0.838 2 K CB 0.000 32.529 32.500 0.048 0.000 1.064 3 N N 0.754 119.531 118.700 0.129 0.000 2.501 3 N HA 0.291 5.031 4.740 -0.000 0.000 0.195 3 N C 1.317 176.944 175.510 0.196 0.000 1.213 3 N CA 1.033 54.163 53.050 0.133 0.000 0.864 3 N CB -0.546 37.999 38.487 0.097 0.000 0.999 3 N HN 0.519 nan 8.380 nan 0.000 0.454 4 F N 1.061 121.026 119.950 0.025 0.000 2.037 4 F HA 0.149 4.676 4.527 -0.000 0.000 0.291 4 F C 2.040 177.869 175.800 0.048 0.000 1.137 4 F CA 0.892 58.906 58.000 0.022 0.000 1.178 4 F CB -0.653 38.346 39.000 -0.002 0.000 0.995 4 F HN 0.177 nan 8.300 nan 0.000 0.472 5 L N 0.292 121.361 121.223 -0.256 0.000 2.211 5 L HA -0.259 4.080 4.340 -0.000 0.000 0.216 5 L C 2.216 179.024 176.870 -0.102 0.000 1.092 5 L CA 1.727 56.395 54.840 -0.287 0.000 0.767 5 L CB -0.953 41.095 42.059 -0.018 0.000 0.894 5 L HN 0.231 nan 8.230 nan 0.000 0.437 6 E N 0.102 120.311 120.200 0.016 0.000 2.265 6 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 6 E C 1.941 178.542 176.600 0.001 0.000 0.996 6 E CA 1.497 57.923 56.400 0.045 0.000 0.832 6 E CB -0.006 29.740 29.700 0.076 0.000 0.756 6 E HN 0.545 nan 8.360 nan 0.000 0.491 7 T N -2.404 112.129 114.554 -0.034 0.000 3.107 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.249 7 T C 0.673 175.336 174.700 -0.063 0.000 1.096 7 T CA -0.247 61.844 62.100 -0.014 0.000 1.012 7 T CB -0.115 68.802 68.868 0.081 0.000 0.977 7 T HN -0.046 nan 8.240 nan 0.000 0.527 8 I N 2.279 122.775 120.570 -0.124 0.000 2.353 8 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 8 I C 1.187 177.274 176.117 -0.050 0.000 0.992 8 I CA -0.840 60.397 61.300 -0.104 0.000 1.268 8 I CB 1.641 39.546 38.000 -0.159 0.000 1.387 8 I HN 0.024 nan 8.210 nan 0.000 0.478 9 E N 2.929 123.111 120.200 -0.029 0.000 2.204 9 E HA -0.101 4.248 4.350 -0.000 0.000 0.195 9 E C 0.197 176.785 176.600 -0.019 0.000 0.990 9 E CA 0.886 57.276 56.400 -0.017 0.000 0.821 9 E CB -0.065 29.631 29.700 -0.008 0.000 0.750 9 E HN 0.578 nan 8.360 nan 0.000 0.477 13 L N 5.849 127.052 121.223 -0.033 0.000 2.422 13 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 13 L C -1.281 175.629 176.870 0.066 0.000 0.984 13 L CA -0.805 54.040 54.840 0.008 0.000 0.819 13 L CB 2.734 44.757 42.059 -0.061 0.000 1.330 13 L HN 0.338 nan 8.230 nan 0.000 0.410 14 I N 3.327 123.949 120.570 0.087 0.000 2.362 14 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 14 I C -0.378 175.665 176.117 -0.123 0.000 0.994 14 I CA 0.077 61.381 61.300 0.007 0.000 1.158 14 I CB 1.568 39.457 38.000 -0.185 0.000 1.315 14 I HN 0.310 nan 8.210 nan 0.000 0.451 15 I N 6.446 126.975 120.570 -0.068 0.000 2.509 15 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 15 I C -0.234 175.919 176.117 0.060 0.000 1.020 15 I CA -0.770 60.498 61.300 -0.054 0.000 1.088 15 I CB 1.704 39.684 38.000 -0.034 0.000 1.267 15 I HN 0.611 nan 8.210 nan 0.000 0.430 16 N N 4.368 123.092 118.700 0.039 0.000 2.447 16 N HA 0.294 5.033 4.740 -0.000 0.000 0.271 16 N C 0.674 176.289 175.510 0.176 0.000 1.226 16 N CA -0.694 52.437 53.050 0.134 0.000 0.980 16 N CB 0.601 39.097 38.487 0.015 0.000 1.206 16 N HN 0.455 nan 8.380 nan 0.000 0.558 17 R N -0.671 119.753 120.500 -0.126 0.000 2.211 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 17 R C 0.705 176.819 176.300 -0.309 0.000 1.144 17 R CA 1.444 57.111 56.100 -0.721 0.000 0.992 17 R CB -0.026 29.823 30.300 -0.752 0.000 0.869 17 R HN 0.686 nan 8.270 nan 0.000 0.462 18 E N -1.667 118.448 120.200 -0.141 0.000 2.479 18 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 18 E C 0.606 177.114 176.600 -0.153 0.000 1.049 18 E CA 0.491 56.844 56.400 -0.078 0.000 0.870 18 E CB 0.783 30.456 29.700 -0.045 0.000 0.944 18 E HN 0.577 nan 8.360 nan 0.000 0.492 19 G N 1.942 110.611 108.800 -0.218 0.000 2.159 19 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.227 19 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.227 19 G C 0.106 174.651 174.900 -0.592 0.000 0.986 19 G CA -0.426 44.356 45.100 -0.529 0.000 0.651 19 G HN -0.034 nan 8.290 nan 0.000 0.523 20 R N -0.171 120.138 120.500 -0.318 0.000 2.357 20 R HA 0.522 4.862 4.340 -0.000 0.000 0.296 20 R C 0.087 176.279 176.300 -0.179 0.000 1.052 20 R CA -0.928 55.038 56.100 -0.223 0.000 0.988 20 R CB 0.823 31.042 30.300 -0.136 0.000 1.025 20 R HN 0.133 nan 8.270 nan 0.000 0.469 21 L N 4.520 125.638 121.223 -0.176 0.000 2.342 21 L HA 0.054 4.393 4.340 -0.000 0.000 0.285 21 L C 1.226 177.972 176.870 -0.207 0.000 1.095 21 L CA 0.258 54.990 54.840 -0.180 0.000 0.843 21 L CB 0.273 42.229 42.059 -0.172 0.000 1.201 21 L HN 0.371 nan 8.230 nan 0.000 0.445 22 L N 4.306 125.346 121.223 -0.306 0.000 2.558 22 L HA 0.162 4.501 4.340 -0.000 0.000 0.225 22 L C -0.162 176.503 176.870 -0.341 0.000 1.128 22 L CA 0.486 55.050 54.840 -0.461 0.000 0.868 22 L CB -1.587 39.801 42.059 -1.118 0.000 1.006 22 L HN 0.626 nan 8.230 nan 0.000 0.454 23 Y N -1.074 119.020 120.300 -0.343 0.000 2.638 23 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 23 Y C -1.752 174.113 175.900 -0.059 0.000 1.182 23 Y CA -1.118 56.889 58.100 -0.155 0.000 1.102 23 Y CB 0.826 39.163 38.460 -0.206 0.000 1.343 23 Y HN -0.151 nan 8.280 nan 0.000 0.463 24 A N 3.806 125.929 122.820 -1.162 0.000 2.605 24 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 24 A C -1.894 175.120 177.584 -0.950 0.000 1.062 24 A CA -0.663 50.949 52.037 -0.710 0.000 0.682 24 A CB 1.275 20.113 19.000 -0.270 0.000 1.278 24 A HN 1.025 nan 8.150 nan 0.000 0.410 25 N N -0.312 118.133 118.700 -0.425 0.000 2.471 25 N HA 0.384 5.123 4.740 -0.000 0.000 0.288 25 N C 0.721 176.164 175.510 -0.113 0.000 1.220 25 N CA 0.171 53.097 53.050 -0.208 0.000 0.893 25 N CB 0.020 38.532 38.487 0.042 0.000 1.256 25 N HN 0.415 nan 8.380 nan 0.000 0.534 26 T N -0.057 114.450 114.554 -0.079 0.000 2.774 26 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 26 T C 1.644 176.327 174.700 -0.030 0.000 1.037 26 T CA 2.430 64.499 62.100 -0.053 0.000 1.152 26 T CB -0.586 68.262 68.868 -0.032 0.000 0.842 26 T HN 0.745 nan 8.240 nan 0.000 0.483 27 A N 0.750 123.554 122.820 -0.027 0.000 1.929 27 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 27 A C 2.608 180.186 177.584 -0.011 0.000 1.176 27 A CA 1.152 53.179 52.037 -0.017 0.000 0.628 27 A CB -0.676 18.312 19.000 -0.018 0.000 0.816 27 A HN 0.413 nan 8.150 nan 0.000 0.444 28 V N 0.297 120.200 119.914 -0.017 0.000 2.295 28 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 28 V C -0.160 175.956 176.094 0.037 0.000 1.049 28 V CA 2.323 64.623 62.300 0.001 0.000 1.024 28 V CB -1.778 30.033 31.823 -0.021 0.000 0.648 28 V HN 0.360 nan 8.190 nan 0.000 0.447 29 P HA -0.132 nan 4.420 nan 0.000 0.214 29 P C 1.784 179.108 177.300 0.040 0.000 1.162 29 P CA 1.379 64.522 63.100 0.072 0.000 0.874 29 P CB -0.051 31.691 31.700 0.069 0.000 0.784 30 K N 0.508 120.918 120.400 0.017 0.000 2.015 30 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 30 K C 1.803 178.400 176.600 -0.005 0.000 1.052 30 K CA 1.891 58.179 56.287 0.003 0.000 0.937 30 K CB -0.269 32.230 32.500 -0.003 0.000 0.719 30 K HN -0.046 nan 8.250 nan 0.000 0.446 31 K N 0.054 120.453 120.400 -0.002 0.000 2.288 31 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 31 K C 1.777 178.369 176.600 -0.014 0.000 1.048 31 K CA 0.609 56.891 56.287 -0.008 0.000 0.956 31 K CB 0.100 32.597 32.500 -0.005 0.000 0.746 31 K HN 0.176 nan 8.250 nan 0.000 0.461 32 L N -0.571 120.653 121.223 0.003 0.000 2.590 32 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 32 L C 1.410 178.183 176.870 -0.162 0.000 1.099 32 L CA 1.034 55.866 54.840 -0.015 0.000 0.872 32 L CB -0.109 42.042 42.059 0.153 0.000 1.088 32 L HN 0.429 nan 8.230 nan 0.000 0.479 33 G N -1.777 106.961 108.800 -0.102 0.000 2.267 33 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 33 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 33 G C 0.468 175.299 174.900 -0.116 0.000 0.998 33 G CA 0.493 45.505 45.100 -0.147 0.000 0.620 33 G HN 0.253 nan 8.290 nan 0.000 0.529 34 Y N 1.151 121.446 120.300 -0.009 0.000 2.230 34 Y HA 0.575 5.125 4.550 -0.000 0.000 0.354 34 Y C 1.472 177.371 175.900 -0.002 0.000 1.343 34 Y CA 0.659 58.753 58.100 -0.009 0.000 1.693 34 Y CB 0.360 38.810 38.460 -0.017 0.000 1.553 34 Y HN 0.081 nan 8.280 nan 0.000 0.599 35 T N -1.144 113.534 114.554 0.207 0.000 2.924 35 T HA 0.142 4.492 4.350 -0.000 0.000 0.291 35 T C 0.449 175.201 174.700 0.087 0.000 1.045 35 T CA -0.537 61.634 62.100 0.118 0.000 1.015 35 T CB 1.192 70.114 68.868 0.089 0.000 1.103 35 T HN 0.665 nan 8.240 nan 0.000 0.496 36 H N 1.242 120.312 119.070 -0.000 0.000 2.387 36 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 36 H C 1.698 177.007 175.328 -0.031 0.000 1.099 36 H CA 2.129 58.156 56.048 -0.034 0.000 1.315 36 H CB 0.279 30.020 29.762 -0.035 0.000 1.380 36 H HN 0.580 nan 8.280 nan 0.000 0.513 37 E N 0.434 120.619 120.200 -0.024 0.000 2.058 37 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 37 E C 2.279 178.814 176.600 -0.108 0.000 0.997 37 E CA 1.687 58.045 56.400 -0.070 0.000 0.801 37 E CB -0.085 29.617 29.700 0.005 0.000 0.746 37 E HN 0.671 nan 8.360 nan 0.000 0.450 38 E N -0.053 120.105 120.200 -0.069 0.000 2.015 38 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 38 E C 0.579 177.071 176.600 -0.179 0.000 0.991 38 E CA 0.023 56.368 56.400 -0.092 0.000 0.802 38 E CB -0.118 29.565 29.700 -0.029 0.000 0.759 38 E HN 0.011 nan 8.360 nan 0.000 0.447 44 I N 3.750 124.285 120.570 -0.059 0.000 2.264 44 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 44 I C 1.729 177.939 176.117 0.154 0.000 1.111 44 I CA 1.220 62.529 61.300 0.016 0.000 1.382 44 I CB -0.342 37.626 38.000 -0.054 0.000 1.060 44 I HN 0.592 nan 8.210 nan 0.000 0.418 45 L N 0.068 121.541 121.223 0.418 0.000 2.191 45 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 45 L C 2.470 179.385 176.870 0.076 0.000 1.103 45 L CA 1.896 56.855 54.840 0.200 0.000 0.769 45 L CB -1.444 40.668 42.059 0.090 0.000 0.908 45 L HN 0.248 nan 8.230 nan 0.000 0.438 46 T N -0.664 113.936 114.554 0.077 0.000 2.746 46 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 46 T C 1.929 176.652 174.700 0.038 0.000 1.039 46 T CA 1.377 63.489 62.100 0.020 0.000 1.142 46 T CB -0.129 68.738 68.868 -0.002 0.000 0.866 46 T HN 0.242 nan 8.240 nan 0.000 0.444 47 I N 1.294 121.889 120.570 0.041 0.000 2.617 47 I HA -0.088 4.082 4.170 -0.000 0.000 0.256 47 I C 2.709 178.859 176.117 0.056 0.000 1.167 47 I CA 1.304 62.644 61.300 0.067 0.000 1.469 47 I CB -0.345 37.685 38.000 0.049 0.000 1.098 47 I HN 0.422 nan 8.210 nan 0.000 0.436 48 T N -3.893 110.687 114.554 0.043 0.000 3.111 48 T HA 0.102 4.452 4.350 -0.000 0.000 0.236 48 T C 1.364 176.078 174.700 0.024 0.000 0.984 48 T CA 0.182 62.301 62.100 0.031 0.000 1.195 48 T CB -0.120 68.763 68.868 0.025 0.000 0.929 48 T HN 0.021 nan 8.240 nan 0.000 0.431 49 S N 1.471 117.186 115.700 0.025 0.000 2.526 49 S HA 0.654 5.123 4.470 -0.000 0.000 0.247 49 S C 1.799 176.399 174.600 0.001 0.000 1.076 49 S CA 0.058 58.266 58.200 0.012 0.000 1.105 49 S CB -0.030 63.176 63.200 0.011 0.000 0.793 49 S HN 0.698 nan 8.310 nan 0.000 0.458 50 A N 1.391 124.216 122.820 0.008 0.000 2.054 50 A HA -0.120 4.200 4.320 -0.000 0.000 0.223 50 A C 2.046 179.627 177.584 -0.006 0.000 1.169 50 A CA 1.998 54.037 52.037 0.003 0.000 0.655 50 A CB -0.722 18.289 19.000 0.020 0.000 0.812 50 A HN 0.604 nan 8.150 nan 0.000 0.462 51 G N -1.650 107.148 108.800 -0.003 0.000 2.709 51 G HA2 0.266 4.226 3.960 -0.000 0.000 0.208 51 G HA3 0.266 4.226 3.960 -0.000 0.000 0.208 51 G C 0.772 175.666 174.900 -0.010 0.000 1.129 51 G CA 0.243 45.339 45.100 -0.006 0.000 0.793 51 G HN 0.521 nan 8.290 nan 0.000 0.524 55 E N 1.090 121.290 120.200 0.000 0.000 2.023 55 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 55 E C 1.984 178.592 176.600 0.013 0.000 1.003 55 E CA 1.978 58.381 56.400 0.005 0.000 0.809 55 E CB -0.695 29.006 29.700 0.002 0.000 0.755 55 E HN 0.602 nan 8.360 nan 0.000 0.449 56 G N 0.398 109.208 108.800 0.016 0.000 2.442 56 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.219 56 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.219 56 G C 1.527 176.459 174.900 0.053 0.000 1.141 56 G CA 0.960 46.079 45.100 0.032 0.000 0.763 56 G HN 0.345 nan 8.290 nan 0.000 0.554 57 E N 0.044 120.273 120.200 0.048 0.000 2.077 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 57 E C 2.419 179.055 176.600 0.061 0.000 0.989 57 E CA 0.847 57.287 56.400 0.067 0.000 0.800 57 E CB -0.018 29.707 29.700 0.042 0.000 0.746 57 E HN 0.127 nan 8.360 nan 0.000 0.452 58 K N 0.524 120.948 120.400 0.040 0.000 2.063 58 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 58 K C 2.108 178.735 176.600 0.045 0.000 1.048 58 K CA 0.860 57.169 56.287 0.037 0.000 0.928 58 K CB -0.261 32.252 32.500 0.022 0.000 0.713 58 K HN 0.268 nan 8.250 nan 0.000 0.442 59 I N 1.056 121.650 120.570 0.040 0.000 2.179 59 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 59 I C 2.468 178.619 176.117 0.056 0.000 1.088 59 I CA 0.759 62.079 61.300 0.034 0.000 1.357 59 I CB -1.132 36.880 38.000 0.019 0.000 1.051 59 I HN 0.084 nan 8.210 nan 0.000 0.409 60 L N 1.498 122.772 121.223 0.086 0.000 2.042 60 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 60 L C 2.597 179.616 176.870 0.248 0.000 1.076 60 L CA 2.236 57.166 54.840 0.149 0.000 0.749 60 L CB -0.844 41.323 42.059 0.179 0.000 0.893 60 L HN 0.214 nan 8.230 nan 0.000 0.432 61 A N -0.928 122.001 122.820 0.181 0.000 1.908 61 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 61 A C 2.184 179.872 177.584 0.174 0.000 1.181 61 A CA 1.974 54.115 52.037 0.174 0.000 0.627 61 A CB -0.671 18.381 19.000 0.085 0.000 0.818 61 A HN 0.626 nan 8.150 nan 0.000 0.445 62 E N -0.300 119.962 120.200 0.104 0.000 2.077 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 62 E C 1.902 178.530 176.600 0.046 0.000 0.989 62 E CA 1.052 57.490 56.400 0.063 0.000 0.800 62 E CB -0.288 29.429 29.700 0.029 0.000 0.746 62 E HN 0.631 nan 8.360 nan 0.000 0.452 63 L N -0.180 121.056 121.223 0.022 0.000 2.191 63 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 63 L C 2.014 178.802 176.870 -0.136 0.000 1.103 63 L CA 0.795 55.584 54.840 -0.086 0.000 0.769 63 L CB -0.196 41.772 42.059 -0.151 0.000 0.908 63 L HN 0.112 nan 8.230 nan 0.000 0.438 64 F N -0.617 119.337 119.950 0.006 0.000 2.512 64 F HA -0.007 4.519 4.527 -0.000 0.000 0.296 64 F C 2.344 178.155 175.800 0.018 0.000 1.110 64 F CA 0.772 58.782 58.000 0.018 0.000 1.446 64 F CB -0.322 38.690 39.000 0.019 0.000 1.092 64 F HN -0.017 nan 8.300 nan 0.000 0.554 65 A N -0.638 122.282 122.820 0.166 0.000 1.835 65 A HA 0.363 4.683 4.320 -0.000 0.000 0.213 65 A C 2.115 179.733 177.584 0.057 0.000 1.210 65 A CA 1.747 53.845 52.037 0.101 0.000 0.605 65 A CB -1.051 17.992 19.000 0.072 0.000 0.860 65 A HN 0.459 nan 8.150 nan 0.000 0.447 66 G N -1.604 107.209 108.800 0.023 0.000 3.509 66 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 66 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 66 G C 0.951 175.839 174.900 -0.021 0.000 0.951 66 G CA 0.924 46.020 45.100 -0.005 0.000 0.844 66 G HN 0.536 nan 8.290 nan 0.000 0.568 67 K N 0.576 120.971 120.400 -0.008 0.000 2.163 67 K HA -0.145 4.174 4.320 -0.000 0.000 0.210 67 K C 0.767 177.346 176.600 -0.035 0.000 1.048 67 K CA 1.876 58.154 56.287 -0.014 0.000 0.928 67 K CB -0.155 32.343 32.500 -0.004 0.000 0.716 67 K HN 0.411 nan 8.250 nan 0.000 0.459 68 K N -1.228 119.139 120.400 -0.054 0.000 2.435 68 K HA 0.225 4.545 4.320 -0.000 0.000 0.251 68 K C -0.378 176.144 176.600 -0.129 0.000 0.954 68 K CA -0.579 55.659 56.287 -0.082 0.000 0.820 68 K CB 1.991 34.446 32.500 -0.075 0.000 1.292 68 K HN -0.007 nan 8.250 nan 0.000 0.436 69 E N 0.004 120.105 120.200 -0.165 0.000 2.485 69 E HA 0.046 4.396 4.350 -0.000 0.000 0.213 69 E C -0.269 176.147 176.600 -0.307 0.000 0.923 69 E CA -0.026 56.214 56.400 -0.267 0.000 1.054 69 E CB 1.183 30.716 29.700 -0.278 0.000 1.077 69 E HN 0.567 nan 8.360 nan 0.000 0.509 70 S N 0.904 116.478 115.700 -0.209 0.000 2.579 70 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 70 S C -0.886 173.641 174.600 -0.123 0.000 1.141 70 S CA -1.049 57.041 58.200 -0.185 0.000 0.843 70 S CB 1.973 65.072 63.200 -0.168 0.000 1.122 70 S HN 0.235 nan 8.310 nan 0.000 0.468 71 L N -2.340 118.821 121.223 -0.103 0.000 2.724 71 L HA 0.766 5.106 4.340 -0.000 0.000 0.258 71 L C -3.372 173.463 176.870 -0.060 0.000 0.967 71 L CA -1.898 52.898 54.840 -0.072 0.000 0.891 71 L CB 2.018 44.037 42.059 -0.066 0.000 1.456 71 L HN 0.526 nan 8.230 nan 0.000 0.416 72 P HA 0.566 nan 4.420 nan 0.000 0.286 72 P C -1.354 175.929 177.300 -0.029 0.000 1.261 72 P CA -0.390 62.689 63.100 -0.034 0.000 0.821 72 P CB 2.132 33.816 31.700 -0.027 0.000 1.013 73 L N 0.689 121.897 121.223 -0.025 0.000 2.303 73 L HA 0.561 4.900 4.340 -0.000 0.000 0.256 73 L C 0.019 176.883 176.870 -0.011 0.000 1.034 73 L CA -0.764 54.065 54.840 -0.017 0.000 0.832 73 L CB 2.097 44.144 42.059 -0.020 0.000 1.403 73 L HN 0.242 nan 8.230 nan 0.000 0.419 74 S N 1.750 117.447 115.700 -0.004 0.000 2.756 74 S HA 0.560 5.030 4.470 -0.000 0.000 0.303 74 S C -0.724 173.882 174.600 0.009 0.000 1.135 74 S CA -0.491 57.709 58.200 0.000 0.000 1.066 74 S CB 0.981 64.181 63.200 0.000 0.000 1.008 74 S HN 0.320 nan 8.310 nan 0.000 0.482 75 L N 2.928 124.158 121.223 0.012 0.000 2.272 75 L HA 0.419 4.758 4.340 -0.000 0.000 0.284 75 L C 0.639 177.530 176.870 0.035 0.000 1.045 75 L CA -0.399 54.459 54.840 0.030 0.000 0.842 75 L CB 0.627 42.704 42.059 0.030 0.000 1.224 75 L HN 0.620 nan 8.230 nan 0.000 0.430 76 E N 4.560 124.791 120.200 0.051 0.000 2.366 76 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 76 E C -0.493 176.138 176.600 0.050 0.000 1.015 76 E CA -0.178 56.247 56.400 0.042 0.000 0.906 76 E CB 0.809 30.543 29.700 0.056 0.000 0.979 76 E HN 0.448 nan 8.360 nan 0.000 0.443 77 K N 3.185 123.551 120.400 -0.056 0.000 2.098 77 K HA 0.062 4.382 4.320 -0.000 0.000 0.244 77 K C 0.963 177.307 176.600 -0.428 0.000 1.014 77 K CA -0.456 55.691 56.287 -0.233 0.000 0.917 77 K CB 0.748 33.133 32.500 -0.193 0.000 1.072 77 K HN 0.333 nan 8.250 nan 0.000 0.477 78 K N 1.751 121.586 120.400 -0.943 0.000 2.152 78 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 78 K C 1.833 178.263 176.600 -0.283 0.000 1.048 78 K CA 2.016 57.865 56.287 -0.730 0.000 0.933 78 K CB 0.042 32.107 32.500 -0.725 0.000 0.721 78 K HN 0.646 nan 8.250 nan 0.000 0.447 79 E N -0.998 119.055 120.200 -0.245 0.000 2.110 79 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 79 E C 1.274 177.820 176.600 -0.089 0.000 0.988 79 E CA 1.515 57.836 56.400 -0.133 0.000 0.804 79 E CB -0.092 29.540 29.700 -0.113 0.000 0.745 79 E HN 0.450 nan 8.360 nan 0.000 0.458 80 G N -0.178 108.568 108.800 -0.089 0.000 2.391 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.204 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.204 80 G C 0.413 175.293 174.900 -0.033 0.000 1.012 80 G CA 0.133 45.206 45.100 -0.045 0.000 0.651 80 G HN 0.328 nan 8.290 nan 0.000 0.494 81 T N 2.625 117.154 114.554 -0.042 0.000 2.851 81 T HA 0.551 4.901 4.350 -0.000 0.000 0.298 81 T C 0.419 175.103 174.700 -0.026 0.000 0.977 81 T CA 0.576 62.658 62.100 -0.030 0.000 1.126 81 T CB 1.424 70.273 68.868 -0.031 0.000 0.916 81 T HN 0.285 nan 8.240 nan 0.000 0.529 82 S N 2.875 118.567 115.700 -0.015 0.000 2.562 82 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 82 S C 0.366 174.960 174.600 -0.011 0.000 1.281 82 S CA -0.821 57.374 58.200 -0.008 0.000 1.045 82 S CB 0.167 63.366 63.200 -0.002 0.000 0.962 82 S HN 0.632 nan 8.310 nan 0.000 0.503 83 I N 1.237 121.802 120.570 -0.008 0.000 2.378 83 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 83 I C -2.632 173.480 176.117 -0.008 0.000 0.992 83 I CA -2.811 58.483 61.300 -0.010 0.000 1.154 83 I CB 1.811 39.804 38.000 -0.011 0.000 1.315 83 I HN 0.325 nan 8.210 nan 0.000 0.448 84 P HA 0.445 nan 4.420 nan 0.000 0.274 84 P C -0.690 176.603 177.300 -0.011 0.000 1.231 84 P CA 0.046 63.140 63.100 -0.010 0.000 0.790 84 P CB 1.793 33.487 31.700 -0.010 0.000 0.951 85 A N 1.557 124.369 122.820 -0.014 0.000 2.536 85 A HA 0.673 4.993 4.320 -0.000 0.000 0.293 85 A C -1.424 176.146 177.584 -0.024 0.000 1.119 85 A CA -0.651 51.376 52.037 -0.017 0.000 0.654 85 A CB 1.363 20.352 19.000 -0.017 0.000 1.291 85 A HN 0.495 nan 8.150 nan 0.000 0.439 86 K N -0.018 120.365 120.400 -0.028 0.000 2.443 86 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 86 K C -0.908 175.662 176.600 -0.050 0.000 0.933 86 K CA -0.326 55.937 56.287 -0.039 0.000 0.792 86 K CB 2.023 34.502 32.500 -0.035 0.000 1.185 86 K HN 1.238 nan 8.250 nan 0.000 0.425 87 A N 4.166 126.944 122.820 -0.070 0.000 2.330 87 A HA 0.590 4.910 4.320 -0.000 0.000 0.327 87 A C -0.890 176.608 177.584 -0.143 0.000 1.155 87 A CA -0.823 51.158 52.037 -0.092 0.000 0.803 87 A CB 0.808 19.753 19.000 -0.092 0.000 1.208 87 A HN 0.784 nan 8.150 nan 0.000 0.477 88 R N 1.527 121.927 120.500 -0.167 0.000 2.343 88 R HA 0.502 4.842 4.340 -0.000 0.000 0.320 88 R C -1.066 174.951 176.300 -0.471 0.000 0.956 88 R CA -0.494 55.393 56.100 -0.356 0.000 0.836 88 R CB 1.422 31.567 30.300 -0.258 0.000 1.151 88 R HN 0.752 nan 8.270 nan 0.000 0.450 89 I N -1.480 118.726 120.570 -0.606 0.000 2.603 89 I HA 0.621 4.791 4.170 -0.000 0.000 0.300 89 I C -0.940 174.884 176.117 -0.488 0.000 1.017 89 I CA -0.757 60.314 61.300 -0.382 0.000 1.098 89 I CB 1.567 39.424 38.000 -0.237 0.000 1.279 89 I HN 0.455 nan 8.210 nan 0.000 0.437 90 W N 3.483 124.799 121.300 0.026 0.000 2.936 90 W HA 0.498 5.158 4.660 -0.000 0.000 0.338 90 W C -0.976 175.579 176.519 0.061 0.000 1.121 90 W CA -0.455 56.943 57.345 0.088 0.000 1.209 90 W CB 2.129 31.726 29.460 0.229 0.000 1.420 90 W HN 0.536 nan 8.180 nan 0.000 0.516 91 Q N 0.791 120.732 119.800 0.235 0.000 2.235 91 Q HA 0.673 5.013 4.340 -0.000 0.000 0.250 91 Q C 0.331 176.433 176.000 0.170 0.000 0.909 91 Q CA -0.014 55.868 55.803 0.132 0.000 0.910 91 Q CB 2.077 30.864 28.738 0.081 0.000 1.223 91 Q HN 0.618 nan 8.270 nan 0.000 0.432 92 G N 1.196 110.089 108.800 0.155 0.000 2.706 92 G HA2 0.536 4.496 3.960 -0.000 0.000 0.307 92 G HA3 0.536 4.496 3.960 -0.000 0.000 0.307 92 G C -1.537 173.457 174.900 0.157 0.000 1.307 92 G CA -0.745 44.432 45.100 0.129 0.000 0.790 92 G HN 0.376 nan 8.290 nan 0.000 0.503 93 K N -0.167 120.316 120.400 0.139 0.000 2.371 93 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 93 K C -1.732 174.993 176.600 0.210 0.000 0.934 93 K CA -0.731 55.657 56.287 0.167 0.000 0.798 93 K CB 3.006 35.569 32.500 0.105 0.000 1.204 93 K HN 0.492 nan 8.250 nan 0.000 0.427 94 W N 3.843 125.149 121.300 0.009 0.000 2.619 94 W HA 0.198 4.858 4.660 -0.000 0.000 0.327 94 W C -0.514 176.003 176.519 -0.003 0.000 1.027 94 W CA -0.271 57.028 57.345 -0.077 0.000 1.233 94 W CB 0.529 29.923 29.460 -0.111 0.000 1.370 94 W HN 0.933 nan 8.180 nan 0.000 0.453 95 H N 5.128 124.073 119.070 -0.208 0.000 2.861 95 H HA -0.262 4.294 4.556 -0.000 0.000 0.289 95 H C 0.850 176.176 175.328 -0.004 0.000 1.176 95 H CA 0.997 56.980 56.048 -0.108 0.000 1.146 95 H CB -1.014 28.748 29.762 -0.001 0.000 1.330 95 H HN 0.618 nan 8.280 nan 0.000 0.379 96 N N -0.921 117.845 118.700 0.111 0.000 2.878 96 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 96 N C -0.766 174.810 175.510 0.110 0.000 1.021 96 N CA 1.379 54.480 53.050 0.086 0.000 0.873 96 N CB -0.354 38.166 38.487 0.056 0.000 1.128 96 N HN 0.539 nan 8.380 nan 0.000 0.571 97 E N 0.205 120.501 120.200 0.161 0.000 2.238 97 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 97 E C -2.458 174.256 176.600 0.190 0.000 0.887 97 E CA -1.948 54.545 56.400 0.155 0.000 0.769 97 E CB 1.400 31.198 29.700 0.163 0.000 1.187 97 E HN -0.089 nan 8.360 nan 0.000 0.416 98 P HA -0.040 nan 4.420 nan 0.000 0.261 98 P C -0.433 177.099 177.300 0.386 0.000 1.183 98 P CA 0.135 63.389 63.100 0.256 0.000 0.761 98 P CB 0.225 32.059 31.700 0.223 0.000 0.785 99 C N 3.016 122.548 119.300 0.388 0.000 3.171 99 C HA 0.728 5.188 4.460 -0.000 0.000 0.308 99 C C -1.308 173.767 174.990 0.142 0.000 1.334 99 C CA -1.076 58.155 59.018 0.354 0.000 1.473 99 C CB 0.557 28.434 27.740 0.230 0.000 1.866 99 C HN 0.283 nan 8.230 nan 0.000 0.465 100 L N 2.019 123.227 121.223 -0.025 0.000 2.307 100 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 100 L C -0.534 176.398 176.870 0.103 0.000 1.023 100 L CA -0.379 54.381 54.840 -0.134 0.000 0.810 100 L CB 1.116 42.935 42.059 -0.399 0.000 1.231 100 L HN 0.788 nan 8.230 nan 0.000 0.423 101 F N 4.298 124.278 119.950 0.050 0.000 2.385 101 F HA 0.747 5.274 4.527 -0.000 0.000 0.360 101 F C -0.168 175.763 175.800 0.218 0.000 1.122 101 F CA -0.838 57.236 58.000 0.124 0.000 1.090 101 F CB 1.000 40.090 39.000 0.151 0.000 1.150 101 F HN 0.515 nan 8.300 nan 0.000 0.472 102 A N 7.721 130.321 122.820 -0.367 0.000 2.356 102 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 102 A C -1.198 176.145 177.584 -0.400 0.000 1.075 102 A CA -0.647 51.216 52.037 -0.291 0.000 0.746 102 A CB 0.751 19.657 19.000 -0.157 0.000 1.221 102 A HN 0.707 nan 8.150 nan 0.000 0.443 103 I N 3.517 123.967 120.570 -0.200 0.000 2.382 103 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 103 I C -0.874 175.213 176.117 -0.051 0.000 1.002 103 I CA -0.254 60.967 61.300 -0.132 0.000 1.135 103 I CB 1.373 39.362 38.000 -0.019 0.000 1.288 103 I HN 0.497 nan 8.210 nan 0.000 0.448 104 I N 6.061 126.594 120.570 -0.063 0.000 2.441 104 I HA 0.389 4.558 4.170 -0.000 0.000 0.295 104 I C -0.134 175.966 176.117 -0.028 0.000 0.994 104 I CA -0.657 60.616 61.300 -0.046 0.000 1.144 104 I CB 1.810 39.781 38.000 -0.049 0.000 1.314 104 I HN 0.499 nan 8.210 nan 0.000 0.445 105 K N 4.686 125.073 120.400 -0.022 0.000 2.244 105 K HA 0.239 4.559 4.320 -0.000 0.000 0.260 105 K C -0.878 175.713 176.600 -0.014 0.000 0.951 105 K CA -0.626 55.653 56.287 -0.013 0.000 0.826 105 K CB 1.323 33.819 32.500 -0.007 0.000 1.108 105 K HN 0.536 nan 8.250 nan 0.000 0.433 106 D N 5.529 125.922 120.400 -0.012 0.000 2.325 106 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 106 D C -0.126 176.169 176.300 -0.009 0.000 1.196 106 D CA -0.123 53.871 54.000 -0.011 0.000 0.866 106 D CB 0.532 41.326 40.800 -0.010 0.000 1.101 106 D HN 0.497 nan 8.370 nan 0.000 0.476 107 L N 0.000 121.217 121.223 -0.010 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 107 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502