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 2hhh_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 0.000 177.279 177.300 -0.035 0.000 1.155 2 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 3 I N 0.975 121.525 120.570 -0.034 0.000 2.441 3 I HA 0.402 4.572 4.170 0.000 0.000 0.287 3 I C 0.726 176.830 176.117 -0.021 0.000 1.049 3 I CA 0.221 61.506 61.300 -0.025 0.000 1.381 3 I CB 0.798 38.782 38.000 -0.027 0.000 1.409 3 I HN 0.402 nan 8.210 nan 0.000 0.523 4 T N 2.398 116.943 114.554 -0.015 0.000 2.829 4 T HA 0.395 4.745 4.350 0.000 0.000 0.282 4 T C 1.014 175.709 174.700 -0.008 0.000 0.990 4 T CA -0.979 61.114 62.100 -0.011 0.000 1.028 4 T CB 1.343 70.206 68.868 -0.009 0.000 0.951 4 T HN 0.529 nan 8.240 nan 0.000 0.460 5 K N 1.165 121.560 120.400 -0.008 0.000 2.108 5 K HA -0.288 4.032 4.320 0.000 0.000 0.219 5 K C 2.153 178.752 176.600 -0.002 0.000 1.054 5 K CA 2.351 58.634 56.287 -0.005 0.000 0.945 5 K CB -0.212 32.285 32.500 -0.004 0.000 0.728 5 K HN 0.711 nan 8.250 nan 0.000 0.462 6 E N 1.143 121.343 120.200 -0.000 0.000 2.007 6 E HA -0.232 4.118 4.350 0.000 0.000 0.203 6 E C 1.912 178.515 176.600 0.006 0.000 1.020 6 E CA 1.119 57.521 56.400 0.003 0.000 0.845 6 E CB -0.679 29.023 29.700 0.003 0.000 0.779 6 E HN 0.278 nan 8.360 nan 0.000 0.466 7 E N 0.961 121.163 120.200 0.004 0.000 2.200 7 E HA -0.265 4.085 4.350 0.000 0.000 0.211 7 E C 1.974 178.579 176.600 0.009 0.000 1.048 7 E CA 1.572 57.976 56.400 0.006 0.000 0.851 7 E CB -0.196 29.504 29.700 0.000 0.000 0.747 7 E HN 0.299 nan 8.360 nan 0.000 0.462 8 K N 0.286 120.687 120.400 0.002 0.000 1.975 8 K HA -0.122 4.198 4.320 0.000 0.000 0.210 8 K C 2.233 178.837 176.600 0.008 0.000 1.041 8 K CA 1.120 57.406 56.287 -0.002 0.000 0.942 8 K CB -0.053 32.441 32.500 -0.010 0.000 0.729 8 K HN 0.028 nan 8.250 nan 0.000 0.439 9 Q N 0.888 120.692 119.800 0.007 0.000 2.156 9 Q HA -0.293 4.047 4.340 0.000 0.000 0.211 9 Q C 2.022 178.037 176.000 0.026 0.000 0.995 9 Q CA 2.143 57.953 55.803 0.012 0.000 0.877 9 Q CB -0.393 28.350 28.738 0.009 0.000 0.920 9 Q HN 0.248 nan 8.270 nan 0.000 0.416 10 K N 1.449 121.866 120.400 0.029 0.000 1.987 10 K HA -0.176 4.144 4.320 0.000 0.000 0.216 10 K C 1.917 178.564 176.600 0.078 0.000 1.051 10 K CA 2.223 58.534 56.287 0.040 0.000 0.942 10 K CB -0.997 31.523 32.500 0.035 0.000 0.722 10 K HN 0.068 nan 8.250 nan 0.000 0.444 11 V N 1.475 121.445 119.914 0.093 0.000 2.317 11 V HA -0.299 3.821 4.120 0.000 0.000 0.251 11 V C 2.467 178.691 176.094 0.217 0.000 1.065 11 V CA 2.255 64.657 62.300 0.169 0.000 1.049 11 V CB -0.629 31.229 31.823 0.059 0.000 0.651 11 V HN 0.358 nan 8.190 nan 0.000 0.450 12 I N -0.252 120.376 120.570 0.096 0.000 2.054 12 I HA -0.317 3.853 4.170 0.000 0.000 0.231 12 I C 2.771 178.947 176.117 0.097 0.000 1.052 12 I CA 1.946 63.289 61.300 0.072 0.000 1.320 12 I CB -0.782 37.229 38.000 0.018 0.000 1.063 12 I HN 0.270 nan 8.210 nan 0.000 0.393 13 Q N 0.322 120.154 119.800 0.052 0.000 2.182 13 Q HA -0.345 3.995 4.340 0.000 0.000 0.213 13 Q C 2.065 178.083 176.000 0.030 0.000 1.000 13 Q CA 2.359 58.180 55.803 0.029 0.000 0.889 13 Q CB -0.379 28.371 28.738 0.020 0.000 0.932 13 Q HN 0.407 nan 8.270 nan 0.000 0.415 14 E N 0.328 120.566 120.200 0.063 0.000 2.058 14 E HA -0.186 4.164 4.350 0.000 0.000 0.194 14 E C 1.330 177.836 176.600 -0.156 0.000 0.997 14 E CA 1.623 58.006 56.400 -0.029 0.000 0.801 14 E CB -0.167 29.546 29.700 0.022 0.000 0.746 14 E HN 0.392 nan 8.360 nan 0.000 0.450 15 F N 0.412 120.339 119.950 -0.038 0.000 2.505 15 F HA 0.445 4.972 4.527 0.000 0.000 0.289 15 F C 1.135 176.893 175.800 -0.069 0.000 1.101 15 F CA 0.340 58.314 58.000 -0.044 0.000 1.446 15 F CB -0.880 38.096 39.000 -0.040 0.000 1.123 15 F HN -0.028 nan 8.300 nan 0.000 0.564 16 A N 1.791 124.660 122.820 0.083 0.000 2.589 16 A HA -0.179 4.141 4.320 0.000 0.000 0.265 16 A C 1.532 179.037 177.584 -0.133 0.000 0.973 16 A CA -0.005 51.980 52.037 -0.086 0.000 0.902 16 A CB -0.039 18.894 19.000 -0.112 0.000 0.846 16 A HN 0.285 nan 8.150 nan 0.000 0.489 17 R N 1.049 121.415 120.500 -0.224 0.000 2.303 17 R HA -0.044 4.296 4.340 0.000 0.000 0.225 17 R C -0.005 176.330 176.300 0.059 0.000 1.114 17 R CA 1.493 57.540 56.100 -0.088 0.000 1.007 17 R CB -1.165 29.124 30.300 -0.017 0.000 0.861 17 R HN 0.977 nan 8.270 nan 0.000 0.471 18 F N -4.119 115.849 119.950 0.031 0.000 3.132 18 F HA 0.372 4.899 4.527 0.000 0.000 0.331 18 F C -3.151 172.662 175.800 0.022 0.000 1.108 18 F CA -2.996 55.016 58.000 0.021 0.000 0.858 18 F CB 0.103 39.114 39.000 0.019 0.000 1.420 18 F HN -0.348 nan 8.300 nan 0.000 0.454 19 P HA 0.381 nan 4.420 nan 0.000 0.267 19 P C 0.658 178.134 177.300 0.295 0.000 1.209 19 P CA 1.981 65.225 63.100 0.240 0.000 0.763 19 P CB 0.766 32.569 31.700 0.171 0.000 0.816 20 G N 2.885 111.763 108.800 0.130 0.000 2.268 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 20 G C 0.278 175.203 174.900 0.042 0.000 1.010 20 G CA 0.093 45.260 45.100 0.112 0.000 0.618 20 G HN 0.689 nan 8.290 nan 0.000 0.516 21 D N 1.774 122.091 120.400 -0.139 0.000 2.426 21 D HA 0.383 5.023 4.640 0.000 0.000 0.261 21 D C 1.443 177.623 176.300 -0.199 0.000 1.245 21 D CA 1.209 54.972 54.000 -0.395 0.000 0.917 21 D CB 0.470 40.533 40.800 -1.228 0.000 1.123 21 D HN 0.580 nan 8.370 nan 0.000 0.508 22 T N 0.231 114.725 114.554 -0.098 0.000 3.200 22 T HA 0.439 4.789 4.350 0.000 0.000 0.284 22 T C 1.030 175.699 174.700 -0.052 0.000 1.009 22 T CA -0.038 62.026 62.100 -0.060 0.000 0.907 22 T CB 0.500 69.353 68.868 -0.026 0.000 1.120 22 T HN 0.335 nan 8.240 nan 0.000 0.534 23 G N 0.508 109.269 108.800 -0.065 0.000 2.578 23 G HA2 0.270 4.230 3.960 0.000 0.000 0.184 23 G HA3 0.270 4.230 3.960 0.000 0.000 0.184 23 G C 0.174 175.057 174.900 -0.028 0.000 1.289 23 G CA -0.323 44.755 45.100 -0.036 0.000 0.847 23 G HN 0.418 nan 8.290 nan 0.000 0.880 24 S N 2.036 117.704 115.700 -0.053 0.000 2.702 24 S HA 0.089 4.559 4.470 0.000 0.000 0.314 24 S C 1.795 176.404 174.600 0.015 0.000 1.244 24 S CA 0.745 58.937 58.200 -0.013 0.000 1.058 24 S CB 0.880 64.044 63.200 -0.059 0.000 0.783 24 S HN 0.389 nan 8.310 nan 0.000 0.503 25 T N 4.406 118.997 114.554 0.063 0.000 2.578 25 T HA -0.313 4.037 4.350 0.000 0.000 0.252 25 T C 1.623 176.345 174.700 0.038 0.000 1.192 25 T CA 2.342 64.490 62.100 0.078 0.000 1.143 25 T CB -0.691 68.270 68.868 0.154 0.000 0.848 25 T HN 0.736 nan 8.240 nan 0.000 0.450 26 E N 0.365 120.596 120.200 0.051 0.000 2.114 26 E HA -0.121 4.229 4.350 0.000 0.000 0.199 26 E C 2.278 178.850 176.600 -0.048 0.000 1.008 26 E CA 1.142 57.571 56.400 0.049 0.000 0.810 26 E CB -0.699 29.085 29.700 0.140 0.000 0.739 26 E HN 0.380 nan 8.360 nan 0.000 0.456 27 V N 0.890 120.785 119.914 -0.031 0.000 2.214 27 V HA -0.361 3.759 4.120 0.000 0.000 0.245 27 V C 2.275 178.282 176.094 -0.145 0.000 1.047 27 V CA 2.234 64.483 62.300 -0.085 0.000 0.998 27 V CB -0.854 30.935 31.823 -0.057 0.000 0.633 27 V HN 0.283 nan 8.190 nan 0.000 0.446 28 Q N -0.311 119.440 119.800 -0.083 0.000 2.028 28 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 28 Q C 2.292 178.230 176.000 -0.104 0.000 1.017 28 Q CA 2.793 58.551 55.803 -0.074 0.000 0.875 28 Q CB -0.712 28.006 28.738 -0.033 0.000 0.962 28 Q HN 0.566 nan 8.270 nan 0.000 0.413 29 V N 0.973 120.829 119.914 -0.096 0.000 2.278 29 V HA -0.367 3.753 4.120 0.000 0.000 0.251 29 V C 2.244 178.209 176.094 -0.213 0.000 1.062 29 V CA 1.952 64.187 62.300 -0.108 0.000 1.038 29 V CB -1.342 30.443 31.823 -0.063 0.000 0.646 29 V HN 0.503 nan 8.190 nan 0.000 0.447 30 A N 0.311 122.891 122.820 -0.400 0.000 1.836 30 A HA -0.219 4.101 4.320 0.000 0.000 0.215 30 A C 2.098 179.479 177.584 -0.338 0.000 1.214 30 A CA 2.358 54.015 52.037 -0.633 0.000 0.636 30 A CB -0.965 17.282 19.000 -1.254 0.000 0.847 30 A HN 0.400 nan 8.150 nan 0.000 0.451 31 L N -0.396 120.666 121.223 -0.269 0.000 2.058 31 L HA -0.302 4.038 4.340 0.000 0.000 0.226 31 L C 2.536 179.338 176.870 -0.114 0.000 1.089 31 L CA 2.019 56.769 54.840 -0.150 0.000 0.799 31 L CB -1.081 40.913 42.059 -0.109 0.000 0.900 31 L HN 0.480 nan 8.230 nan 0.000 0.442 32 L N -1.154 120.004 121.223 -0.109 0.000 1.924 32 L HA -0.336 4.004 4.340 0.000 0.000 0.222 32 L C 2.530 179.354 176.870 -0.077 0.000 1.081 32 L CA 2.413 57.206 54.840 -0.078 0.000 0.780 32 L CB -0.807 41.212 42.059 -0.067 0.000 0.891 32 L HN 0.351 nan 8.230 nan 0.000 0.434 33 T N 0.661 115.163 114.554 -0.087 0.000 2.693 33 T HA -0.361 3.989 4.350 0.000 0.000 0.263 33 T C 1.637 176.300 174.700 -0.061 0.000 1.046 33 T CA 2.209 64.266 62.100 -0.072 0.000 1.160 33 T CB -0.693 68.121 68.868 -0.090 0.000 0.853 33 T HN 0.329 nan 8.240 nan 0.000 0.462 34 L N 0.603 121.779 121.223 -0.078 0.000 1.941 34 L HA -0.275 4.065 4.340 0.000 0.000 0.224 34 L C 2.812 179.658 176.870 -0.039 0.000 1.081 34 L CA 1.920 56.728 54.840 -0.054 0.000 0.784 34 L CB -0.310 41.712 42.059 -0.060 0.000 0.894 34 L HN 0.188 nan 8.230 nan 0.000 0.436 35 R N -0.190 120.284 120.500 -0.044 0.000 2.133 35 R HA -0.263 4.077 4.340 0.000 0.000 0.245 35 R C 2.164 178.447 176.300 -0.028 0.000 1.137 35 R CA 2.356 58.435 56.100 -0.035 0.000 0.947 35 R CB -0.857 29.420 30.300 -0.038 0.000 0.865 35 R HN 0.491 nan 8.270 nan 0.000 0.437 36 I N 1.141 121.692 120.570 -0.032 0.000 2.064 36 I HA -0.428 3.742 4.170 0.000 0.000 0.234 36 I C 1.959 178.067 176.117 -0.014 0.000 1.019 36 I CA 2.021 63.304 61.300 -0.028 0.000 1.301 36 I CB -0.647 37.334 38.000 -0.032 0.000 1.017 36 I HN 0.354 nan 8.210 nan 0.000 0.392 37 N N 0.110 118.802 118.700 -0.014 0.000 2.036 37 N HA -0.257 4.483 4.740 0.000 0.000 0.199 37 N C 1.925 177.439 175.510 0.006 0.000 1.036 37 N CA 1.352 54.401 53.050 -0.003 0.000 0.870 37 N CB -0.205 38.280 38.487 -0.004 0.000 1.055 37 N HN 0.268 nan 8.380 nan 0.000 0.436 38 R N 1.229 121.729 120.500 0.000 0.000 2.094 38 R HA -0.133 4.207 4.340 0.000 0.000 0.239 38 R C 2.361 178.677 176.300 0.028 0.000 1.137 38 R CA 0.937 57.040 56.100 0.005 0.000 0.943 38 R CB -1.465 28.826 30.300 -0.014 0.000 0.850 38 R HN 0.387 nan 8.270 nan 0.000 0.433 39 L N 1.082 122.319 121.223 0.023 0.000 1.971 39 L HA -0.279 4.061 4.340 0.000 0.000 0.215 39 L C 2.281 179.194 176.870 0.073 0.000 1.072 39 L CA 2.118 56.993 54.840 0.058 0.000 0.758 39 L CB -0.452 41.623 42.059 0.027 0.000 0.889 39 L HN 0.230 nan 8.230 nan 0.000 0.433 40 S N -0.399 115.323 115.700 0.036 0.000 2.378 40 S HA -0.345 4.125 4.470 0.000 0.000 0.229 40 S C 1.654 176.277 174.600 0.038 0.000 1.052 40 S CA 1.894 60.114 58.200 0.034 0.000 1.084 40 S CB -0.614 62.598 63.200 0.021 0.000 0.950 40 S HN 0.446 nan 8.310 nan 0.000 0.440 41 E N 0.999 121.224 120.200 0.041 0.000 2.048 41 E HA -0.247 4.103 4.350 0.000 0.000 0.202 41 E C 1.952 178.585 176.600 0.056 0.000 1.021 41 E CA 1.753 58.179 56.400 0.044 0.000 0.825 41 E CB -0.501 29.223 29.700 0.041 0.000 0.756 41 E HN 0.693 nan 8.360 nan 0.000 0.454 42 H N -0.502 118.542 119.070 -0.043 0.000 2.518 42 H HA -0.051 4.505 4.556 0.000 0.000 0.294 42 H C 1.336 176.629 175.328 -0.058 0.000 1.083 42 H CA 1.352 57.337 56.048 -0.106 0.000 1.264 42 H CB -0.061 29.617 29.762 -0.140 0.000 1.370 42 H HN 0.199 nan 8.280 nan 0.000 0.560 43 L N -0.643 120.512 121.223 -0.113 0.000 2.554 43 L HA 0.098 4.438 4.340 0.000 0.000 0.225 43 L C 1.775 178.618 176.870 -0.045 0.000 1.104 43 L CA 0.194 54.967 54.840 -0.112 0.000 0.866 43 L CB 0.027 42.087 42.059 0.002 0.000 1.047 43 L HN 0.128 nan 8.230 nan 0.000 0.468 44 K N 0.170 120.563 120.400 -0.011 0.000 2.504 44 K HA 0.070 4.390 4.320 0.000 0.000 0.195 44 K C 0.147 176.756 176.600 0.015 0.000 1.036 44 K CA 0.399 56.691 56.287 0.008 0.000 0.984 44 K CB 0.305 32.817 32.500 0.019 0.000 0.788 44 K HN 0.107 nan 8.250 nan 0.000 0.488 45 V N -0.956 118.982 119.914 0.040 0.000 3.156 45 V HA 0.143 4.263 4.120 0.000 0.000 0.310 45 V C -0.342 175.832 176.094 0.132 0.000 1.234 45 V CA -1.074 61.288 62.300 0.102 0.000 1.065 45 V CB 1.498 33.488 31.823 0.278 0.000 1.088 45 V HN 0.290 nan 8.190 nan 0.000 0.451 46 H N -0.827 118.150 119.070 -0.155 0.000 2.822 46 H HA -0.177 4.379 4.556 0.000 0.000 0.295 46 H C 1.245 176.445 175.328 -0.214 0.000 1.151 46 H CA 0.897 56.832 56.048 -0.189 0.000 1.151 46 H CB -1.679 27.889 29.762 -0.323 0.000 1.343 46 H HN 0.735 nan 8.280 nan 0.000 0.382 47 K N 0.676 121.017 120.400 -0.099 0.000 2.444 47 K HA -0.187 4.133 4.320 0.000 0.000 0.200 47 K C 1.046 177.480 176.600 -0.277 0.000 1.045 47 K CA 1.632 57.831 56.287 -0.145 0.000 0.934 47 K CB -0.079 32.356 32.500 -0.108 0.000 0.756 47 K HN 0.529 nan 8.250 nan 0.000 0.477 48 K N 0.941 121.192 120.400 -0.248 0.000 2.410 48 K HA 0.013 4.333 4.320 0.000 0.000 0.200 48 K C 0.113 176.556 176.600 -0.262 0.000 1.023 48 K CA 0.105 56.179 56.287 -0.354 0.000 1.149 48 K CB 0.303 32.732 32.500 -0.118 0.000 0.859 48 K HN -0.023 nan 8.250 nan 0.000 0.514 49 D N 1.112 121.415 120.400 -0.163 0.000 3.168 49 D HA 0.020 4.660 4.640 0.000 0.000 0.255 49 D C 0.945 177.321 176.300 0.126 0.000 1.314 49 D CA -0.226 53.802 54.000 0.046 0.000 0.900 49 D CB -0.046 40.796 40.800 0.069 0.000 1.072 49 D HN 0.129 nan 8.370 nan 0.000 0.487 50 H N 0.399 119.580 119.070 0.184 0.000 2.292 50 H HA -0.221 4.335 4.556 0.000 0.000 0.292 50 H C 1.158 176.551 175.328 0.108 0.000 1.100 50 H CA 2.016 58.112 56.048 0.079 0.000 1.238 50 H CB -0.301 29.446 29.762 -0.025 0.000 1.355 50 H HN 0.529 nan 8.280 nan 0.000 0.484 51 H N 0.376 119.574 119.070 0.213 0.000 2.267 51 H HA -0.134 4.422 4.556 0.000 0.000 0.291 51 H C 2.644 178.055 175.328 0.138 0.000 1.094 51 H CA 1.616 57.752 56.048 0.147 0.000 1.227 51 H CB -0.617 29.211 29.762 0.110 0.000 1.351 51 H HN 0.163 nan 8.280 nan 0.000 0.483 52 S N -0.325 115.541 115.700 0.277 0.000 2.359 52 S HA -0.295 4.175 4.470 0.000 0.000 0.223 52 S C 2.084 176.787 174.600 0.171 0.000 1.039 52 S CA 1.490 59.808 58.200 0.196 0.000 1.042 52 S CB -0.520 62.811 63.200 0.219 0.000 0.915 52 S HN 0.634 nan 8.310 nan 0.000 0.439 53 H N 1.960 121.081 119.070 0.084 0.000 2.394 53 H HA -0.163 4.393 4.556 0.000 0.000 0.297 53 H C 2.345 177.698 175.328 0.041 0.000 1.113 53 H CA 2.130 58.209 56.048 0.052 0.000 1.277 53 H CB -0.234 29.556 29.762 0.047 0.000 1.370 53 H HN 0.352 nan 8.280 nan 0.000 0.506 54 R N 0.174 120.779 120.500 0.175 0.000 2.097 54 R HA -0.120 4.220 4.340 0.000 0.000 0.236 54 R C 2.758 179.043 176.300 -0.026 0.000 1.135 54 R CA 2.057 58.202 56.100 0.075 0.000 0.934 54 R CB -0.999 29.341 30.300 0.066 0.000 0.846 54 R HN 0.376 nan 8.270 nan 0.000 0.431 55 G N 1.610 110.414 108.800 0.007 0.000 2.631 55 G HA2 -0.392 3.568 3.960 0.000 0.000 0.219 55 G HA3 -0.392 3.568 3.960 0.000 0.000 0.219 55 G C 1.322 176.185 174.900 -0.062 0.000 1.214 55 G CA 1.258 46.351 45.100 -0.011 0.000 0.785 55 G HN 0.409 nan 8.290 nan 0.000 0.596 56 L N 0.176 121.342 121.223 -0.094 0.000 1.980 56 L HA -0.198 4.142 4.340 0.000 0.000 0.232 56 L C 2.605 179.363 176.870 -0.187 0.000 1.092 56 L CA 2.604 57.354 54.840 -0.150 0.000 0.808 56 L CB -0.967 40.949 42.059 -0.239 0.000 0.908 56 L HN 0.205 nan 8.230 nan 0.000 0.442 57 L N -0.745 120.282 121.223 -0.327 0.000 2.054 57 L HA -0.345 3.995 4.340 0.000 0.000 0.220 57 L C 2.528 179.334 176.870 -0.107 0.000 1.081 57 L CA 2.702 57.400 54.840 -0.237 0.000 0.780 57 L CB -0.703 41.228 42.059 -0.213 0.000 0.893 57 L HN 0.488 nan 8.230 nan 0.000 0.438 58 M N -2.140 117.411 119.600 -0.082 0.000 2.065 58 M HA -0.302 4.178 4.480 0.000 0.000 0.259 58 M C 2.282 178.556 176.300 -0.044 0.000 1.071 58 M CA 2.206 57.478 55.300 -0.046 0.000 1.109 58 M CB -0.537 32.044 32.600 -0.033 0.000 1.313 58 M HN 0.313 nan 8.290 nan 0.000 0.408 59 M N -0.200 119.370 119.600 -0.051 0.000 2.082 59 M HA -0.225 4.255 4.480 0.000 0.000 0.258 59 M C 2.251 178.527 176.300 -0.040 0.000 1.071 59 M CA 1.626 56.900 55.300 -0.043 0.000 1.103 59 M CB -1.055 31.516 32.600 -0.047 0.000 1.307 59 M HN 0.117 nan 8.290 nan 0.000 0.409 60 V N 0.823 120.707 119.914 -0.050 0.000 2.277 60 V HA -0.292 3.828 4.120 0.000 0.000 0.253 60 V C 2.598 178.678 176.094 -0.022 0.000 1.067 60 V CA 2.354 64.632 62.300 -0.037 0.000 1.047 60 V CB -1.810 29.985 31.823 -0.046 0.000 0.649 60 V HN 0.703 nan 8.190 nan 0.000 0.447 61 G N -1.323 107.462 108.800 -0.026 0.000 2.484 61 G HA2 -0.358 3.602 3.960 0.000 0.000 0.215 61 G HA3 -0.358 3.602 3.960 0.000 0.000 0.215 61 G C 1.442 176.335 174.900 -0.010 0.000 1.219 61 G CA 1.079 46.170 45.100 -0.014 0.000 0.791 61 G HN 0.474 nan 8.290 nan 0.000 0.550 62 Q N 0.579 120.369 119.800 -0.017 0.000 2.082 62 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 62 Q C 2.480 178.476 176.000 -0.008 0.000 1.002 62 Q CA 2.262 58.055 55.803 -0.016 0.000 0.868 62 Q CB -0.582 28.143 28.738 -0.023 0.000 0.931 62 Q HN 0.542 nan 8.270 nan 0.000 0.414 63 R N -0.139 120.355 120.500 -0.010 0.000 2.132 63 R HA -0.217 4.123 4.340 0.000 0.000 0.233 63 R C 2.328 178.642 176.300 0.023 0.000 1.125 63 R CA 2.342 58.443 56.100 0.000 0.000 0.914 63 R CB -0.474 29.821 30.300 -0.008 0.000 0.845 63 R HN 0.500 nan 8.270 nan 0.000 0.431 64 R N -0.069 120.445 120.500 0.023 0.000 2.371 64 R HA -0.159 4.181 4.340 0.000 0.000 0.226 64 R C 1.900 178.222 176.300 0.037 0.000 1.132 64 R CA 1.437 57.560 56.100 0.038 0.000 1.027 64 R CB -0.248 30.070 30.300 0.030 0.000 0.848 64 R HN 0.132 nan 8.270 nan 0.000 0.479 65 R N 1.120 121.636 120.500 0.027 0.000 2.054 65 R HA 0.114 4.454 4.340 0.000 0.000 0.223 65 R C 2.260 178.597 176.300 0.061 0.000 1.176 65 R CA 1.283 57.400 56.100 0.027 0.000 0.934 65 R CB -0.644 29.659 30.300 0.005 0.000 0.828 65 R HN 0.155 nan 8.270 nan 0.000 0.441 66 L N 0.747 122.007 121.223 0.062 0.000 2.054 66 L HA -0.335 4.005 4.340 0.000 0.000 0.220 66 L C 2.372 179.347 176.870 0.174 0.000 1.081 66 L CA 1.648 56.564 54.840 0.126 0.000 0.780 66 L CB -0.863 41.248 42.059 0.087 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.438 67 L N -0.856 120.440 121.223 0.122 0.000 1.956 67 L HA -0.275 4.065 4.340 0.000 0.000 0.216 67 L C 2.861 179.736 176.870 0.007 0.000 1.073 67 L CA 1.581 56.501 54.840 0.134 0.000 0.762 67 L CB -0.595 41.581 42.059 0.193 0.000 0.889 67 L HN 0.252 nan 8.230 nan 0.000 0.433 68 R N -0.932 119.562 120.500 -0.010 0.000 2.204 68 R HA -0.279 4.061 4.340 0.000 0.000 0.253 68 R C 2.320 178.598 176.300 -0.038 0.000 1.172 68 R CA 2.077 58.131 56.100 -0.078 0.000 0.994 68 R CB -0.367 29.921 30.300 -0.020 0.000 0.874 68 R HN 0.429 nan 8.270 nan 0.000 0.462 69 Y N 0.105 120.360 120.300 -0.075 0.000 2.314 69 Y HA -0.114 4.436 4.550 0.000 0.000 0.294 69 Y C 1.943 177.811 175.900 -0.053 0.000 1.119 69 Y CA 0.685 58.753 58.100 -0.053 0.000 1.179 69 Y CB -0.286 38.159 38.460 -0.025 0.000 1.025 69 Y HN -0.017 nan 8.280 nan 0.000 0.541 70 L N 0.966 122.080 121.223 -0.180 0.000 1.970 70 L HA -0.269 4.071 4.340 0.000 0.000 0.212 70 L C 2.128 178.837 176.870 -0.268 0.000 1.071 70 L CA 2.129 56.833 54.840 -0.226 0.000 0.751 70 L CB -1.262 40.824 42.059 0.045 0.000 0.889 70 L HN 0.432 nan 8.230 nan 0.000 0.432 71 Q N -0.692 118.900 119.800 -0.347 0.000 1.900 71 Q HA -0.332 4.008 4.340 0.000 0.000 0.219 71 Q C 2.140 177.995 176.000 -0.242 0.000 1.012 71 Q CA 2.426 58.006 55.803 -0.371 0.000 0.876 71 Q CB -0.341 28.058 28.738 -0.565 0.000 0.952 71 Q HN 0.368 nan 8.270 nan 0.000 0.419 72 R N 0.236 120.601 120.500 -0.226 0.000 2.261 72 R HA -0.285 4.055 4.340 0.000 0.000 0.252 72 R C 2.054 178.252 176.300 -0.171 0.000 1.116 72 R CA 2.325 58.330 56.100 -0.157 0.000 0.942 72 R CB -0.131 30.107 30.300 -0.104 0.000 0.932 72 R HN 0.274 nan 8.270 nan 0.000 0.441 73 E N -0.153 119.870 120.200 -0.296 0.000 2.016 73 E HA -0.074 4.276 4.350 0.000 0.000 0.190 73 E C 0.110 176.613 176.600 -0.162 0.000 0.985 73 E CA 1.099 57.340 56.400 -0.264 0.000 0.802 73 E CB -0.101 29.308 29.700 -0.484 0.000 0.762 73 E HN 0.433 nan 8.360 nan 0.000 0.448 74 D N -0.398 119.907 120.400 -0.159 0.000 2.336 74 D HA 0.076 4.716 4.640 0.000 0.000 0.248 74 D C -2.019 174.267 176.300 -0.024 0.000 1.326 74 D CA -1.807 52.151 54.000 -0.070 0.000 0.973 74 D CB 1.783 42.558 40.800 -0.042 0.000 1.255 74 D HN -0.208 nan 8.370 nan 0.000 0.558 75 P HA -0.235 nan 4.420 nan 0.000 0.216 75 P C 1.155 178.527 177.300 0.121 0.000 1.157 75 P CA 1.185 64.317 63.100 0.052 0.000 0.880 75 P CB 0.653 32.371 31.700 0.030 0.000 0.791 76 E N 1.140 121.380 120.200 0.068 0.000 2.021 76 E HA -0.206 4.144 4.350 0.000 0.000 0.200 76 E C 2.263 178.906 176.600 0.073 0.000 1.015 76 E CA 1.633 58.070 56.400 0.061 0.000 0.824 76 E CB -0.974 28.747 29.700 0.034 0.000 0.762 76 E HN 0.115 nan 8.360 nan 0.000 0.454 77 R N -0.861 119.680 120.500 0.068 0.000 2.261 77 R HA -0.203 4.137 4.340 0.000 0.000 0.236 77 R C 2.226 178.595 176.300 0.115 0.000 1.141 77 R CA 1.371 57.514 56.100 0.073 0.000 1.001 77 R CB -0.532 29.804 30.300 0.060 0.000 0.866 77 R HN 0.375 nan 8.270 nan 0.000 0.468 78 Y N 1.382 121.679 120.300 -0.005 0.000 2.163 78 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 78 Y C 2.224 178.131 175.900 0.012 0.000 1.112 78 Y CA 1.024 59.123 58.100 -0.000 0.000 1.104 78 Y CB -0.213 38.238 38.460 -0.015 0.000 1.016 78 Y HN -0.233 nan 8.280 nan 0.000 0.497 79 R N 0.717 121.157 120.500 -0.100 0.000 2.115 79 R HA -0.243 4.097 4.340 0.000 0.000 0.239 79 R C 2.551 178.762 176.300 -0.149 0.000 1.133 79 R CA 1.910 57.892 56.100 -0.197 0.000 0.935 79 R CB -1.156 29.124 30.300 -0.034 0.000 0.853 79 R HN 0.482 nan 8.270 nan 0.000 0.433 80 A N 1.375 124.162 122.820 -0.055 0.000 1.903 80 A HA -0.225 4.095 4.320 0.000 0.000 0.219 80 A C 2.167 179.735 177.584 -0.027 0.000 1.191 80 A CA 1.595 53.613 52.037 -0.031 0.000 0.638 80 A CB -0.761 18.239 19.000 -0.000 0.000 0.823 80 A HN 0.351 nan 8.150 nan 0.000 0.451 81 L N -0.596 120.618 121.223 -0.015 0.000 1.961 81 L HA -0.143 4.197 4.340 0.000 0.000 0.209 81 L C 2.509 179.372 176.870 -0.010 0.000 1.075 81 L CA 1.772 56.637 54.840 0.041 0.000 0.749 81 L CB -0.486 41.614 42.059 0.069 0.000 0.890 81 L HN 0.464 nan 8.230 nan 0.000 0.433 82 I N 0.112 120.592 120.570 -0.151 0.000 2.109 82 I HA -0.457 3.713 4.170 0.000 0.000 0.233 82 I C 2.632 178.697 176.117 -0.087 0.000 1.005 82 I CA 2.110 63.308 61.300 -0.170 0.000 1.294 82 I CB -0.739 37.036 38.000 -0.375 0.000 1.005 82 I HN 0.529 nan 8.210 nan 0.000 0.392 83 E N 1.470 121.604 120.200 -0.110 0.000 2.172 83 E HA -0.358 3.992 4.350 0.000 0.000 0.213 83 E C 2.072 178.660 176.600 -0.019 0.000 1.051 83 E CA 2.394 58.757 56.400 -0.061 0.000 0.860 83 E CB -0.277 29.386 29.700 -0.063 0.000 0.755 83 E HN 0.436 nan 8.360 nan 0.000 0.462 84 K N -0.182 120.221 120.400 0.004 0.000 2.439 84 K HA -0.025 4.295 4.320 0.000 0.000 0.197 84 K C 2.018 178.691 176.600 0.122 0.000 1.041 84 K CA 0.447 56.758 56.287 0.040 0.000 0.970 84 K CB 0.134 32.650 32.500 0.026 0.000 0.773 84 K HN 0.219 nan 8.250 nan 0.000 0.479 85 L N -1.198 120.089 121.223 0.105 0.000 2.701 85 L HA 0.216 4.556 4.340 0.000 0.000 0.238 85 L C 0.891 177.784 176.870 0.038 0.000 1.106 85 L CA 0.396 55.296 54.840 0.100 0.000 0.898 85 L CB 0.640 42.734 42.059 0.058 0.000 1.188 85 L HN 0.416 nan 8.230 nan 0.000 0.508 86 G N 1.666 110.473 108.800 0.013 0.000 2.179 86 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 86 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 86 G C 0.363 175.258 174.900 -0.007 0.000 1.010 86 G CA 0.186 45.285 45.100 -0.001 0.000 0.736 86 G HN 0.290 nan 8.290 nan 0.000 0.513 87 I N -0.756 119.804 120.570 -0.016 0.000 3.194 87 I HA 0.395 4.565 4.170 0.000 0.000 0.283 87 I C 1.645 177.755 176.117 -0.013 0.000 1.199 87 I CA -0.246 61.046 61.300 -0.013 0.000 1.328 87 I CB 0.395 38.387 38.000 -0.014 0.000 1.404 87 I HN 0.386 nan 8.210 nan 0.000 0.618 88 R N 1.165 121.667 120.500 0.004 0.000 4.148 88 R HA -0.096 4.244 4.340 0.000 0.000 0.186 88 R C 0.140 176.446 176.300 0.010 0.000 0.241 88 R CA 0.671 56.779 56.100 0.012 0.000 0.735 88 R CB -1.994 28.309 30.300 0.005 0.000 1.059 88 R HN 1.369 nan 8.270 nan 0.000 0.530 89 G N 0.000 108.805 108.800 0.009 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 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925