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 2uxd_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.282 177.300 -0.030 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 I N 0.822 121.376 120.570 -0.027 0.000 2.354 3 I HA 0.422 4.592 4.170 0.000 0.000 0.286 3 I C 0.508 176.617 176.117 -0.014 0.000 1.007 3 I CA -0.336 60.952 61.300 -0.020 0.000 1.167 3 I CB 1.114 39.101 38.000 -0.023 0.000 1.320 3 I HN 0.401 nan 8.210 nan 0.000 0.458 4 T N 1.863 116.411 114.554 -0.009 0.000 2.900 4 T HA 0.208 4.558 4.350 0.000 0.000 0.307 4 T C 1.135 175.832 174.700 -0.004 0.000 1.065 4 T CA -0.448 61.648 62.100 -0.006 0.000 1.105 4 T CB 0.832 69.698 68.868 -0.003 0.000 0.979 4 T HN 0.604 nan 8.240 nan 0.000 0.544 5 K N 1.150 121.548 120.400 -0.003 0.000 2.074 5 K HA -0.169 4.151 4.320 0.000 0.000 0.209 5 K C 2.396 178.998 176.600 0.003 0.000 1.048 5 K CA 1.828 58.115 56.287 -0.001 0.000 0.926 5 K CB -0.095 32.405 32.500 -0.000 0.000 0.713 5 K HN 0.774 nan 8.250 nan 0.000 0.444 6 E N 1.547 121.750 120.200 0.004 0.000 2.077 6 E HA -0.227 4.123 4.350 0.000 0.000 0.193 6 E C 1.768 178.374 176.600 0.010 0.000 0.989 6 E CA 1.334 57.738 56.400 0.007 0.000 0.800 6 E CB -0.444 29.260 29.700 0.006 0.000 0.746 6 E HN 0.447 nan 8.360 nan 0.000 0.452 7 E N 0.986 121.191 120.200 0.008 0.000 2.118 7 E HA -0.156 4.194 4.350 0.000 0.000 0.195 7 E C 2.144 178.753 176.600 0.015 0.000 0.992 7 E CA 1.247 57.654 56.400 0.011 0.000 0.804 7 E CB -0.016 29.687 29.700 0.005 0.000 0.741 7 E HN 0.210 nan 8.360 nan 0.000 0.458 8 K N 0.128 120.533 120.400 0.009 0.000 2.044 8 K HA -0.062 4.258 4.320 0.000 0.000 0.204 8 K C 2.221 178.833 176.600 0.020 0.000 1.045 8 K CA 0.568 56.860 56.287 0.009 0.000 0.951 8 K CB 0.213 32.712 32.500 -0.002 0.000 0.738 8 K HN -0.035 nan 8.250 nan 0.000 0.443 9 Q N 1.082 120.892 119.800 0.017 0.000 2.248 9 Q HA -0.226 4.114 4.340 0.000 0.000 0.208 9 Q C 1.830 177.849 176.000 0.032 0.000 0.984 9 Q CA 1.579 57.395 55.803 0.021 0.000 0.875 9 Q CB -0.119 28.628 28.738 0.016 0.000 0.910 9 Q HN 0.257 nan 8.270 nan 0.000 0.433 10 K N 0.058 120.479 120.400 0.035 0.000 2.062 10 K HA -0.048 4.272 4.320 0.000 0.000 0.205 10 K C 1.839 178.483 176.600 0.074 0.000 1.051 10 K CA 1.313 57.625 56.287 0.041 0.000 0.941 10 K CB -0.618 31.902 32.500 0.033 0.000 0.719 10 K HN -0.009 nan 8.250 nan 0.000 0.440 11 V N 1.524 121.498 119.914 0.099 0.000 2.515 11 V HA -0.115 4.005 4.120 0.000 0.000 0.250 11 V C 2.348 178.584 176.094 0.237 0.000 1.058 11 V CA 1.591 64.009 62.300 0.196 0.000 1.064 11 V CB -0.602 31.298 31.823 0.129 0.000 0.675 11 V HN 0.292 nan 8.190 nan 0.000 0.461 12 I N -0.001 120.639 120.570 0.116 0.000 2.493 12 I HA -0.253 3.917 4.170 0.000 0.000 0.254 12 I C 2.540 178.714 176.117 0.095 0.000 1.160 12 I CA 1.630 62.984 61.300 0.090 0.000 1.445 12 I CB -0.313 37.709 38.000 0.037 0.000 1.086 12 I HN 0.388 nan 8.210 nan 0.000 0.433 13 Q N 0.864 120.710 119.800 0.078 0.000 2.339 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 13 Q C 1.966 177.977 176.000 0.019 0.000 0.925 13 Q CA 0.635 56.464 55.803 0.043 0.000 0.898 13 Q CB 0.278 29.032 28.738 0.026 0.000 1.013 13 Q HN 0.304 nan 8.270 nan 0.000 0.504 14 E N -0.488 119.731 120.200 0.031 0.000 2.338 14 E HA -0.130 4.220 4.350 0.000 0.000 0.197 14 E C 0.484 176.859 176.600 -0.374 0.000 1.007 14 E CA 1.244 57.557 56.400 -0.146 0.000 0.849 14 E CB 0.033 29.662 29.700 -0.119 0.000 0.774 14 E HN 0.420 nan 8.360 nan 0.000 0.506 15 F N -0.496 119.439 119.950 -0.025 0.000 2.747 15 F HA 0.485 5.012 4.527 0.000 0.000 0.305 15 F C 0.924 176.693 175.800 -0.051 0.000 1.065 15 F CA 0.087 58.068 58.000 -0.032 0.000 1.230 15 F CB -0.372 38.609 39.000 -0.032 0.000 1.027 15 F HN -0.041 nan 8.300 nan 0.000 0.607 16 A N 1.695 124.572 122.820 0.096 0.000 2.591 16 A HA -0.032 4.288 4.320 0.000 0.000 0.244 16 A C 1.403 178.943 177.584 -0.072 0.000 1.031 16 A CA -0.113 51.905 52.037 -0.031 0.000 0.767 16 A CB 0.215 19.188 19.000 -0.045 0.000 0.942 16 A HN 0.257 nan 8.150 nan 0.000 0.514 17 R N 1.083 121.474 120.500 -0.181 0.000 2.241 17 R HA -0.001 4.339 4.340 0.000 0.000 0.224 17 R C -0.075 176.234 176.300 0.014 0.000 1.101 17 R CA 1.209 57.239 56.100 -0.117 0.000 0.995 17 R CB -1.112 29.086 30.300 -0.170 0.000 0.870 17 R HN 0.966 nan 8.270 nan 0.000 0.463 18 F N -3.875 116.094 119.950 0.031 0.000 2.829 18 F HA 0.417 4.944 4.527 0.000 0.000 0.319 18 F C -3.206 172.607 175.800 0.022 0.000 1.153 18 F CA -3.612 54.401 58.000 0.022 0.000 0.912 18 F CB 0.081 39.093 39.000 0.020 0.000 1.292 18 F HN -0.324 nan 8.300 nan 0.000 0.447 19 P HA 0.305 nan 4.420 nan 0.000 0.261 19 P C 0.759 178.278 177.300 0.365 0.000 1.173 19 P CA 2.597 65.861 63.100 0.274 0.000 0.760 19 P CB 0.376 32.177 31.700 0.169 0.000 0.783 20 G N 2.819 111.731 108.800 0.188 0.000 2.199 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 20 G C 0.464 175.413 174.900 0.082 0.000 0.982 20 G CA 0.073 45.270 45.100 0.161 0.000 0.632 20 G HN 0.608 nan 8.290 nan 0.000 0.529 21 D N 1.966 122.326 120.400 -0.067 0.000 2.662 21 D HA 0.306 4.946 4.640 0.000 0.000 0.228 21 D C 2.160 178.392 176.300 -0.113 0.000 1.090 21 D CA 1.041 54.880 54.000 -0.268 0.000 1.118 21 D CB -0.307 40.169 40.800 -0.539 0.000 1.129 21 D HN 0.493 nan 8.370 nan 0.000 0.472 22 T N -0.818 113.708 114.554 -0.047 0.000 2.674 22 T HA -0.058 4.292 4.350 0.000 0.000 0.265 22 T C 1.269 175.945 174.700 -0.039 0.000 1.039 22 T CA 0.767 62.852 62.100 -0.026 0.000 1.150 22 T CB -0.118 68.746 68.868 -0.007 0.000 0.864 22 T HN 0.256 nan 8.240 nan 0.000 0.427 23 G N 0.945 109.717 108.800 -0.046 0.000 3.114 23 G HA2 0.525 4.485 3.960 0.000 0.000 0.320 23 G HA3 0.525 4.485 3.960 0.000 0.000 0.320 23 G C -0.842 174.025 174.900 -0.055 0.000 1.453 23 G CA -0.378 44.694 45.100 -0.047 0.000 1.084 23 G HN 0.520 nan 8.290 nan 0.000 0.516 24 S N 0.898 116.561 115.700 -0.062 0.000 2.638 24 S HA 0.552 5.022 4.470 0.000 0.000 0.302 24 S C 1.753 176.341 174.600 -0.020 0.000 1.096 24 S CA -0.196 57.976 58.200 -0.047 0.000 0.953 24 S CB 1.354 64.506 63.200 -0.080 0.000 1.107 24 S HN 0.318 nan 8.310 nan 0.000 0.503 25 T N 2.433 117.000 114.554 0.022 0.000 2.802 25 T HA -0.136 4.214 4.350 0.000 0.000 0.269 25 T C 1.183 175.899 174.700 0.027 0.000 1.062 25 T CA 2.067 64.198 62.100 0.052 0.000 1.133 25 T CB -0.338 68.626 68.868 0.160 0.000 0.852 25 T HN 0.605 nan 8.240 nan 0.000 0.485 26 E N 0.340 120.553 120.200 0.022 0.000 2.021 26 E HA 0.002 4.352 4.350 0.000 0.000 0.189 26 E C 2.468 179.022 176.600 -0.077 0.000 0.980 26 E CA 0.514 56.924 56.400 0.018 0.000 0.803 26 E CB -0.607 29.149 29.700 0.095 0.000 0.766 26 E HN 0.242 nan 8.360 nan 0.000 0.449 27 V N 1.282 121.167 119.914 -0.048 0.000 2.219 27 V HA -0.385 3.735 4.120 0.000 0.000 0.248 27 V C 2.287 178.293 176.094 -0.147 0.000 1.053 27 V CA 2.302 64.550 62.300 -0.086 0.000 1.009 27 V CB -0.904 30.891 31.823 -0.047 0.000 0.636 27 V HN 0.278 nan 8.190 nan 0.000 0.445 28 Q N -0.445 119.297 119.800 -0.097 0.000 2.047 28 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 28 Q C 2.354 178.283 176.000 -0.119 0.000 1.005 28 Q CA 2.562 58.310 55.803 -0.091 0.000 0.866 28 Q CB -0.603 28.097 28.738 -0.062 0.000 0.938 28 Q HN 0.551 nan 8.270 nan 0.000 0.414 29 V N 0.817 120.659 119.914 -0.119 0.000 2.255 29 V HA -0.353 3.767 4.120 0.000 0.000 0.247 29 V C 2.266 178.222 176.094 -0.230 0.000 1.051 29 V CA 1.939 64.161 62.300 -0.130 0.000 1.018 29 V CB -1.175 30.593 31.823 -0.090 0.000 0.641 29 V HN 0.504 nan 8.190 nan 0.000 0.445 30 A N -0.224 122.344 122.820 -0.419 0.000 1.849 30 A HA -0.261 4.059 4.320 0.000 0.000 0.217 30 A C 2.215 179.588 177.584 -0.352 0.000 1.202 30 A CA 2.421 54.059 52.037 -0.666 0.000 0.629 30 A CB -0.864 17.285 19.000 -1.417 0.000 0.834 30 A HN 0.478 nan 8.150 nan 0.000 0.447 31 L N -0.721 120.345 121.223 -0.262 0.000 2.021 31 L HA -0.272 4.068 4.340 0.000 0.000 0.215 31 L C 2.724 179.527 176.870 -0.112 0.000 1.074 31 L CA 1.552 56.306 54.840 -0.144 0.000 0.760 31 L CB -0.600 41.397 42.059 -0.103 0.000 0.889 31 L HN 0.444 nan 8.230 nan 0.000 0.433 32 L N -0.824 120.333 121.223 -0.111 0.000 1.956 32 L HA -0.275 4.065 4.340 0.000 0.000 0.216 32 L C 2.676 179.499 176.870 -0.078 0.000 1.073 32 L CA 2.246 57.037 54.840 -0.081 0.000 0.762 32 L CB -0.966 41.050 42.059 -0.071 0.000 0.889 32 L HN 0.365 nan 8.230 nan 0.000 0.433 33 T N 0.460 114.956 114.554 -0.096 0.000 2.680 33 T HA -0.309 4.041 4.350 0.000 0.000 0.268 33 T C 1.865 176.528 174.700 -0.063 0.000 1.033 33 T CA 1.563 63.616 62.100 -0.078 0.000 1.152 33 T CB -0.489 68.321 68.868 -0.097 0.000 0.859 33 T HN 0.239 nan 8.240 nan 0.000 0.452 34 L N 0.772 121.950 121.223 -0.074 0.000 1.963 34 L HA -0.281 4.059 4.340 0.000 0.000 0.220 34 L C 2.921 179.767 176.870 -0.040 0.000 1.076 34 L CA 1.944 56.755 54.840 -0.049 0.000 0.772 34 L CB -0.333 41.696 42.059 -0.050 0.000 0.892 34 L HN 0.275 nan 8.230 nan 0.000 0.435 35 R N -0.268 120.205 120.500 -0.046 0.000 2.096 35 R HA -0.227 4.113 4.340 0.000 0.000 0.240 35 R C 2.140 178.418 176.300 -0.037 0.000 1.139 35 R CA 1.956 58.030 56.100 -0.042 0.000 0.952 35 R CB -0.652 29.621 30.300 -0.045 0.000 0.854 35 R HN 0.433 nan 8.270 nan 0.000 0.436 36 I N 1.370 121.917 120.570 -0.038 0.000 2.069 36 I HA -0.372 3.798 4.170 0.000 0.000 0.237 36 I C 1.956 178.058 176.117 -0.024 0.000 1.053 36 I CA 1.803 63.082 61.300 -0.034 0.000 1.311 36 I CB -0.621 37.358 38.000 -0.035 0.000 1.030 36 I HN 0.301 nan 8.210 nan 0.000 0.398 37 N N 0.052 118.740 118.700 -0.021 0.000 2.060 37 N HA -0.227 4.513 4.740 0.000 0.000 0.195 37 N C 1.956 177.466 175.510 0.000 0.000 1.028 37 N CA 1.051 54.095 53.050 -0.009 0.000 0.861 37 N CB -0.089 38.393 38.487 -0.008 0.000 1.029 37 N HN 0.269 nan 8.380 nan 0.000 0.428 38 R N 1.249 121.745 120.500 -0.006 0.000 2.126 38 R HA -0.086 4.254 4.340 0.000 0.000 0.224 38 R C 2.180 178.492 176.300 0.020 0.000 1.128 38 R CA 0.707 56.806 56.100 -0.001 0.000 0.895 38 R CB -1.481 28.805 30.300 -0.024 0.000 0.817 38 R HN 0.267 nan 8.270 nan 0.000 0.435 39 L N 1.688 122.910 121.223 -0.001 0.000 2.171 39 L HA -0.242 4.098 4.340 0.000 0.000 0.216 39 L C 2.006 178.921 176.870 0.076 0.000 1.084 39 L CA 1.829 56.685 54.840 0.027 0.000 0.771 39 L CB -0.734 41.318 42.059 -0.011 0.000 0.890 39 L HN 0.182 nan 8.230 nan 0.000 0.437 40 S N -0.407 115.311 115.700 0.030 0.000 2.338 40 S HA -0.182 4.288 4.470 0.000 0.000 0.218 40 S C 1.693 176.321 174.600 0.048 0.000 1.032 40 S CA 1.201 59.412 58.200 0.018 0.000 0.999 40 S CB -0.147 63.051 63.200 -0.003 0.000 0.905 40 S HN 0.379 nan 8.310 nan 0.000 0.439 41 E N 0.720 120.952 120.200 0.054 0.000 2.267 41 E HA -0.182 4.168 4.350 0.000 0.000 0.197 41 E C 1.673 178.334 176.600 0.101 0.000 0.998 41 E CA 1.085 57.522 56.400 0.062 0.000 0.830 41 E CB -0.258 29.473 29.700 0.053 0.000 0.751 41 E HN 0.670 nan 8.360 nan 0.000 0.491 42 H N -0.497 118.583 119.070 0.017 0.000 2.363 42 H HA 0.069 4.625 4.556 0.000 0.000 0.301 42 H C 1.518 176.893 175.328 0.079 0.000 1.074 42 H CA 1.496 57.556 56.048 0.020 0.000 1.354 42 H CB -0.085 29.648 29.762 -0.048 0.000 1.397 42 H HN 0.171 nan 8.280 nan 0.000 0.516 43 L N 0.303 121.522 121.223 -0.007 0.000 2.610 43 L HA 0.017 4.357 4.340 0.000 0.000 0.232 43 L C 1.735 178.605 176.870 -0.000 0.000 1.149 43 L CA 0.544 55.363 54.840 -0.036 0.000 0.872 43 L CB -0.119 41.965 42.059 0.042 0.000 0.992 43 L HN 0.281 nan 8.230 nan 0.000 0.447 44 K N -0.561 119.845 120.400 0.009 0.000 2.314 44 K HA 0.028 4.348 4.320 0.000 0.000 0.198 44 K C 1.801 178.399 176.600 -0.004 0.000 1.045 44 K CA 0.502 56.796 56.287 0.013 0.000 0.988 44 K CB 0.480 32.992 32.500 0.020 0.000 0.783 44 K HN 0.156 nan 8.250 nan 0.000 0.484 45 V N 0.023 119.938 119.914 0.002 0.000 2.521 45 V HA -0.059 4.061 4.120 0.000 0.000 0.239 45 V C 0.355 176.341 176.094 -0.180 0.000 1.053 45 V CA 0.870 63.141 62.300 -0.049 0.000 1.073 45 V CB -0.266 31.588 31.823 0.052 0.000 0.746 45 V HN 0.192 nan 8.190 nan 0.000 0.476 46 H N 0.829 119.752 119.070 -0.246 0.000 2.588 46 H HA 0.324 4.880 4.556 0.000 0.000 0.223 46 H C 1.063 176.290 175.328 -0.168 0.000 1.804 46 H CA -0.428 55.483 56.048 -0.229 0.000 1.269 46 H CB -0.279 29.280 29.762 -0.338 0.000 1.670 46 H HN 0.296 nan 8.280 nan 0.000 0.539 47 K N 0.748 121.129 120.400 -0.031 0.000 2.360 47 K HA -0.134 4.186 4.320 0.000 0.000 0.201 47 K C 0.869 177.442 176.600 -0.046 0.000 1.046 47 K CA 1.042 57.333 56.287 0.006 0.000 0.940 47 K CB 0.170 32.677 32.500 0.012 0.000 0.748 47 K HN 0.347 nan 8.250 nan 0.000 0.465 48 K N 0.798 121.121 120.400 -0.128 0.000 2.417 48 K HA -0.011 4.309 4.320 0.000 0.000 0.196 48 K C 0.268 176.642 176.600 -0.376 0.000 1.023 48 K CA 0.119 56.207 56.287 -0.331 0.000 1.122 48 K CB 0.313 32.702 32.500 -0.186 0.000 0.850 48 K HN -0.011 nan 8.250 nan 0.000 0.521 49 D N 1.021 121.336 120.400 -0.142 0.000 2.943 49 D HA -0.002 4.638 4.640 0.000 0.000 0.249 49 D C 0.649 177.025 176.300 0.128 0.000 1.231 49 D CA -0.115 53.888 54.000 0.004 0.000 0.979 49 D CB -0.003 40.855 40.800 0.097 0.000 1.053 49 D HN 0.185 nan 8.370 nan 0.000 0.504 50 H N 0.136 119.318 119.070 0.188 0.000 2.492 50 H HA -0.137 4.419 4.556 0.000 0.000 0.296 50 H C 1.120 176.545 175.328 0.162 0.000 1.095 50 H CA 1.082 57.210 56.048 0.134 0.000 1.281 50 H CB -0.016 29.777 29.762 0.051 0.000 1.374 50 H HN 0.511 nan 8.280 nan 0.000 0.545 51 H N 0.203 119.377 119.070 0.174 0.000 2.276 51 H HA -0.033 4.523 4.556 0.000 0.000 0.301 51 H C 2.512 177.919 175.328 0.131 0.000 1.073 51 H CA 1.535 57.659 56.048 0.126 0.000 1.311 51 H CB -0.212 29.599 29.762 0.082 0.000 1.379 51 H HN 0.127 nan 8.280 nan 0.000 0.494 52 S N -0.152 115.706 115.700 0.265 0.000 2.387 52 S HA -0.258 4.212 4.470 0.000 0.000 0.230 52 S C 2.053 176.767 174.600 0.190 0.000 1.035 52 S CA 1.401 59.712 58.200 0.185 0.000 1.014 52 S CB -0.376 62.948 63.200 0.207 0.000 0.836 52 S HN 0.546 nan 8.310 nan 0.000 0.466 53 H N 1.915 121.062 119.070 0.128 0.000 2.319 53 H HA -0.075 4.481 4.556 0.000 0.000 0.297 53 H C 2.363 177.725 175.328 0.056 0.000 1.097 53 H CA 2.124 58.231 56.048 0.098 0.000 1.285 53 H CB -0.302 29.534 29.762 0.124 0.000 1.368 53 H HN 0.354 nan 8.280 nan 0.000 0.495 54 R N 0.068 120.734 120.500 0.277 0.000 2.105 54 R HA -0.101 4.239 4.340 0.000 0.000 0.239 54 R C 2.626 178.984 176.300 0.097 0.000 1.135 54 R CA 1.541 57.738 56.100 0.161 0.000 0.967 54 R CB -0.654 29.671 30.300 0.042 0.000 0.861 54 R HN 0.387 nan 8.270 nan 0.000 0.442 55 G N 1.196 110.042 108.800 0.078 0.000 2.442 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 55 G C 1.259 176.165 174.900 0.011 0.000 1.141 55 G CA 0.720 45.842 45.100 0.036 0.000 0.763 55 G HN 0.296 nan 8.290 nan 0.000 0.554 56 L N 0.222 121.441 121.223 -0.008 0.000 1.971 56 L HA -0.047 4.293 4.340 0.000 0.000 0.215 56 L C 2.700 179.547 176.870 -0.038 0.000 1.072 56 L CA 1.547 56.348 54.840 -0.065 0.000 0.758 56 L CB -0.749 41.189 42.059 -0.201 0.000 0.889 56 L HN 0.145 nan 8.230 nan 0.000 0.433 57 L N -1.044 120.175 121.223 -0.007 0.000 2.129 57 L HA -0.281 4.059 4.340 0.000 0.000 0.212 57 L C 2.484 179.361 176.870 0.012 0.000 1.087 57 L CA 1.689 56.541 54.840 0.021 0.000 0.757 57 L CB -0.973 41.127 42.059 0.068 0.000 0.896 57 L HN 0.309 nan 8.230 nan 0.000 0.434 58 M N -1.639 117.967 119.600 0.011 0.000 2.059 58 M HA -0.230 4.250 4.480 0.000 0.000 0.259 58 M C 2.367 178.663 176.300 -0.007 0.000 1.072 58 M CA 1.934 57.236 55.300 0.003 0.000 1.117 58 M CB -0.995 31.607 32.600 0.003 0.000 1.320 58 M HN 0.282 nan 8.290 nan 0.000 0.408 59 M N -0.528 119.064 119.600 -0.013 0.000 2.067 59 M HA -0.171 4.309 4.480 0.000 0.000 0.260 59 M C 2.332 178.621 176.300 -0.019 0.000 1.069 59 M CA 1.319 56.606 55.300 -0.021 0.000 1.117 59 M CB -0.798 31.785 32.600 -0.028 0.000 1.334 59 M HN 0.046 nan 8.290 nan 0.000 0.407 60 V N 0.881 120.783 119.914 -0.019 0.000 2.231 60 V HA -0.296 3.824 4.120 0.000 0.000 0.250 60 V C 2.620 178.712 176.094 -0.004 0.000 1.058 60 V CA 2.470 64.762 62.300 -0.013 0.000 1.022 60 V CB -1.712 30.104 31.823 -0.012 0.000 0.640 60 V HN 0.689 nan 8.190 nan 0.000 0.445 61 G N -1.406 107.394 108.800 -0.000 0.000 2.476 61 G HA2 -0.404 3.556 3.960 0.000 0.000 0.218 61 G HA3 -0.404 3.556 3.960 0.000 0.000 0.218 61 G C 1.476 176.376 174.900 0.000 0.000 1.164 61 G CA 1.262 46.364 45.100 0.003 0.000 0.768 61 G HN 0.525 nan 8.290 nan 0.000 0.560 62 Q N 0.462 120.258 119.800 -0.007 0.000 2.077 62 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 62 Q C 2.509 178.505 176.000 -0.008 0.000 0.989 62 Q CA 2.190 57.986 55.803 -0.012 0.000 0.853 62 Q CB -0.420 28.306 28.738 -0.020 0.000 0.907 62 Q HN 0.559 nan 8.270 nan 0.000 0.418 63 R N -0.529 119.967 120.500 -0.007 0.000 2.073 63 R HA -0.099 4.241 4.340 0.000 0.000 0.234 63 R C 2.393 178.707 176.300 0.023 0.000 1.134 63 R CA 1.381 57.481 56.100 -0.000 0.000 0.952 63 R CB -0.255 30.039 30.300 -0.009 0.000 0.850 63 R HN 0.158 nan 8.270 nan 0.000 0.433 64 R N 0.402 120.917 120.500 0.024 0.000 2.139 64 R HA -0.171 4.169 4.340 0.000 0.000 0.243 64 R C 2.070 178.393 176.300 0.039 0.000 1.145 64 R CA 1.507 57.630 56.100 0.038 0.000 0.976 64 R CB -0.136 30.181 30.300 0.028 0.000 0.866 64 R HN 0.112 nan 8.270 nan 0.000 0.449 65 R N 0.437 120.952 120.500 0.025 0.000 2.092 65 R HA -0.044 4.296 4.340 0.000 0.000 0.226 65 R C 2.408 178.735 176.300 0.045 0.000 1.140 65 R CA 1.541 57.655 56.100 0.022 0.000 0.910 65 R CB -0.871 29.428 30.300 -0.000 0.000 0.822 65 R HN 0.153 nan 8.270 nan 0.000 0.433 66 L N 0.429 121.673 121.223 0.035 0.000 1.997 66 L HA -0.300 4.040 4.340 0.000 0.000 0.216 66 L C 2.484 179.445 176.870 0.151 0.000 1.074 66 L CA 1.665 56.546 54.840 0.068 0.000 0.763 66 L CB -0.832 41.246 42.059 0.033 0.000 0.890 66 L HN 0.263 nan 8.230 nan 0.000 0.434 67 L N -0.555 120.744 121.223 0.127 0.000 1.990 67 L HA -0.267 4.073 4.340 0.000 0.000 0.213 67 L C 2.889 179.817 176.870 0.097 0.000 1.072 67 L CA 1.423 56.373 54.840 0.183 0.000 0.755 67 L CB -0.554 41.634 42.059 0.215 0.000 0.889 67 L HN 0.250 nan 8.230 nan 0.000 0.432 68 R N -1.172 119.361 120.500 0.055 0.000 2.170 68 R HA -0.260 4.080 4.340 0.000 0.000 0.242 68 R C 2.287 178.595 176.300 0.013 0.000 1.145 68 R CA 1.788 57.879 56.100 -0.014 0.000 0.984 68 R CB -0.281 30.027 30.300 0.013 0.000 0.869 68 R HN 0.356 nan 8.270 nan 0.000 0.455 69 Y N 0.596 120.866 120.300 -0.049 0.000 2.138 69 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 69 Y C 2.036 177.908 175.900 -0.046 0.000 1.115 69 Y CA 1.253 59.330 58.100 -0.039 0.000 1.105 69 Y CB -0.617 37.834 38.460 -0.015 0.000 1.004 69 Y HN -0.069 nan 8.280 nan 0.000 0.494 70 L N 0.712 121.951 121.223 0.026 0.000 1.987 70 L HA -0.409 3.931 4.340 0.000 0.000 0.230 70 L C 2.571 179.342 176.870 -0.165 0.000 1.089 70 L CA 2.612 57.424 54.840 -0.047 0.000 0.802 70 L CB -1.054 41.116 42.059 0.185 0.000 0.905 70 L HN 0.451 nan 8.230 nan 0.000 0.441 71 Q N -0.438 119.161 119.800 -0.335 0.000 2.325 71 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 71 Q C 2.130 177.935 176.000 -0.325 0.000 0.988 71 Q CA 1.981 57.420 55.803 -0.606 0.000 0.887 71 Q CB 0.035 27.984 28.738 -1.315 0.000 0.915 71 Q HN 0.412 nan 8.270 nan 0.000 0.440 72 R N -0.784 119.549 120.500 -0.278 0.000 2.105 72 R HA -0.049 4.291 4.340 0.000 0.000 0.214 72 R C 1.799 177.961 176.300 -0.231 0.000 1.091 72 R CA 0.822 56.791 56.100 -0.218 0.000 1.007 72 R CB 0.248 30.444 30.300 -0.173 0.000 0.912 72 R HN 0.120 nan 8.270 nan 0.000 0.450 73 E N 0.739 120.721 120.200 -0.363 0.000 2.011 73 E HA -0.092 4.258 4.350 0.000 0.000 0.191 73 E C 0.057 176.545 176.600 -0.186 0.000 0.980 73 E CA 1.022 57.221 56.400 -0.335 0.000 0.814 73 E CB -0.176 29.164 29.700 -0.599 0.000 0.775 73 E HN 0.237 nan 8.360 nan 0.000 0.454 74 D N 1.090 121.396 120.400 -0.156 0.000 2.514 74 D HA 0.093 4.733 4.640 0.000 0.000 0.267 74 D C -1.755 174.540 176.300 -0.008 0.000 1.165 74 D CA -2.083 51.883 54.000 -0.057 0.000 0.958 74 D CB 0.890 41.677 40.800 -0.022 0.000 0.992 74 D HN -0.142 nan 8.370 nan 0.000 0.506 75 P HA -0.232 nan 4.420 nan 0.000 0.218 75 P C 1.064 178.428 177.300 0.106 0.000 1.147 75 P CA 1.081 64.197 63.100 0.027 0.000 0.827 75 P CB 0.726 32.424 31.700 -0.003 0.000 0.778 76 E N 0.333 120.574 120.200 0.067 0.000 2.060 76 E HA -0.066 4.284 4.350 0.000 0.000 0.189 76 E C 2.347 178.992 176.600 0.075 0.000 0.974 76 E CA 0.904 57.343 56.400 0.065 0.000 0.808 76 E CB -0.667 29.055 29.700 0.037 0.000 0.768 76 E HN 0.039 nan 8.360 nan 0.000 0.453 77 R N -0.716 119.828 120.500 0.073 0.000 2.139 77 R HA -0.204 4.136 4.340 0.000 0.000 0.243 77 R C 2.258 178.621 176.300 0.105 0.000 1.145 77 R CA 1.542 57.687 56.100 0.076 0.000 0.976 77 R CB -0.551 29.791 30.300 0.069 0.000 0.866 77 R HN 0.299 nan 8.270 nan 0.000 0.449 78 Y N 1.590 121.891 120.300 0.003 0.000 2.070 78 Y HA -0.232 4.318 4.550 0.000 0.000 0.279 78 Y C 2.201 178.110 175.900 0.015 0.000 1.134 78 Y CA 1.542 59.646 58.100 0.007 0.000 1.113 78 Y CB -0.299 38.157 38.460 -0.007 0.000 0.981 78 Y HN -0.141 nan 8.280 nan 0.000 0.487 79 R N 0.422 120.877 120.500 -0.074 0.000 2.170 79 R HA -0.223 4.117 4.340 0.000 0.000 0.242 79 R C 2.351 178.572 176.300 -0.132 0.000 1.145 79 R CA 1.006 57.007 56.100 -0.165 0.000 0.984 79 R CB -0.778 29.519 30.300 -0.005 0.000 0.869 79 R HN 0.504 nan 8.270 nan 0.000 0.455 80 A N 1.719 124.503 122.820 -0.059 0.000 1.825 80 A HA -0.138 4.182 4.320 0.000 0.000 0.214 80 A C 2.155 179.721 177.584 -0.031 0.000 1.206 80 A CA 0.899 52.920 52.037 -0.026 0.000 0.609 80 A CB -0.812 18.195 19.000 0.012 0.000 0.851 80 A HN 0.181 nan 8.150 nan 0.000 0.445 81 L N -0.330 120.885 121.223 -0.014 0.000 2.012 81 L HA -0.343 3.997 4.340 0.000 0.000 0.236 81 L C 2.608 179.459 176.870 -0.031 0.000 1.099 81 L CA 2.386 57.237 54.840 0.019 0.000 0.821 81 L CB -0.727 41.333 42.059 0.001 0.000 0.918 81 L HN 0.536 nan 8.230 nan 0.000 0.445 82 I N -0.568 119.906 120.570 -0.160 0.000 2.091 82 I HA -0.369 3.801 4.170 0.000 0.000 0.240 82 I C 1.882 177.948 176.117 -0.085 0.000 1.046 82 I CA 1.599 62.802 61.300 -0.161 0.000 1.306 82 I CB -0.551 37.267 38.000 -0.303 0.000 1.018 82 I HN 0.367 nan 8.210 nan 0.000 0.404 83 E N 1.873 122.018 120.200 -0.090 0.000 3.265 83 E HA -0.121 4.229 4.350 0.000 0.000 0.262 83 E C 0.686 177.276 176.600 -0.015 0.000 1.480 83 E CA 0.305 56.676 56.400 -0.049 0.000 1.548 83 E CB -0.223 29.447 29.700 -0.050 0.000 1.330 83 E HN 0.317 nan 8.360 nan 0.000 0.431 84 K N 0.567 120.972 120.400 0.008 0.000 2.668 84 K HA 0.080 4.400 4.320 0.000 0.000 0.142 84 K C -0.124 176.533 176.600 0.094 0.000 1.271 84 K CA -0.004 56.311 56.287 0.047 0.000 1.123 84 K CB 0.196 32.733 32.500 0.062 0.000 1.100 84 K HN 0.273 nan 8.250 nan 0.000 0.438 85 L N -0.550 120.702 121.223 0.048 0.000 3.664 85 L HA 0.244 4.584 4.340 0.000 0.000 0.341 85 L C 0.841 177.717 176.870 0.009 0.000 1.247 85 L CA 0.334 55.198 54.840 0.040 0.000 1.133 85 L CB 1.568 43.638 42.059 0.017 0.000 1.498 85 L HN 0.327 nan 8.230 nan 0.000 0.628 86 G N 1.537 110.338 108.800 0.002 0.000 2.212 86 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 86 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 86 G C 0.425 175.318 174.900 -0.011 0.000 1.002 86 G CA 0.653 45.750 45.100 -0.004 0.000 0.729 86 G HN 0.352 nan 8.290 nan 0.000 0.517 87 I N -0.280 120.277 120.570 -0.022 0.000 2.945 87 I HA 0.310 4.480 4.170 0.000 0.000 0.292 87 I C 0.992 177.093 176.117 -0.026 0.000 1.093 87 I CA -0.845 60.441 61.300 -0.024 0.000 1.336 87 I CB 0.484 38.464 38.000 -0.034 0.000 1.435 87 I HN 0.134 nan 8.210 nan 0.000 0.593 88 R N 2.580 123.076 120.500 -0.006 0.000 2.730 88 R HA -0.139 4.201 4.340 0.000 0.000 0.290 88 R C -0.372 175.928 176.300 0.001 0.000 0.964 88 R CA 0.544 56.649 56.100 0.008 0.000 0.782 88 R CB -2.295 28.009 30.300 0.005 0.000 2.060 88 R HN 1.022 nan 8.270 nan 0.000 0.503 89 G N 0.000 108.804 108.800 0.006 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.103 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925