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 1nw2_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N 2.270 116.819 114.554 -0.009 0.000 2.847 2 T HA 0.596 4.946 4.350 -0.000 0.000 0.291 2 T C 0.001 174.698 174.700 -0.006 0.000 0.998 2 T CA -0.005 62.093 62.100 -0.004 0.000 0.967 2 T CB 0.049 68.907 68.868 -0.015 0.000 0.954 2 T HN 0.830 nan 8.240 nan 0.000 0.441 3 M N 3.080 122.680 119.600 0.001 0.000 2.197 3 M HA 0.580 5.060 4.480 -0.000 0.000 0.305 3 M C -0.338 175.976 176.300 0.022 0.000 1.162 3 M CA -0.357 54.946 55.300 0.005 0.000 1.099 3 M CB 0.464 33.061 32.600 -0.005 0.000 1.430 3 M HN 0.327 nan 8.290 nan 0.000 0.481 4 T N 2.564 117.137 114.554 0.031 0.000 2.767 4 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 4 T C -0.589 174.135 174.700 0.040 0.000 0.973 4 T CA -0.549 61.586 62.100 0.058 0.000 0.996 4 T CB 0.824 69.734 68.868 0.070 0.000 0.927 4 T HN 0.360 nan 8.240 nan 0.000 0.456 5 L N 3.560 124.809 121.223 0.044 0.000 2.334 5 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 5 L C 0.831 177.725 176.870 0.040 0.000 1.020 5 L CA -0.292 54.578 54.840 0.051 0.000 0.812 5 L CB 1.814 43.931 42.059 0.098 0.000 1.264 5 L HN 0.843 nan 8.230 nan 0.000 0.439 6 T N -3.731 110.859 114.554 0.061 0.000 2.865 6 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 6 T C 0.353 175.093 174.700 0.066 0.000 1.119 6 T CA -0.704 61.415 62.100 0.032 0.000 1.007 6 T CB 1.258 70.140 68.868 0.023 0.000 1.225 6 T HN 0.424 nan 8.240 nan 0.000 0.515 7 D N 0.499 120.916 120.400 0.029 0.000 2.221 7 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 7 D C 2.209 178.558 176.300 0.081 0.000 0.982 7 D CA 1.631 55.657 54.000 0.044 0.000 0.857 7 D CB -0.461 40.346 40.800 0.013 0.000 0.934 7 D HN 0.732 nan 8.370 nan 0.000 0.475 8 A N 1.526 124.380 122.820 0.058 0.000 1.873 8 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 8 A C 1.681 179.301 177.584 0.060 0.000 1.186 8 A CA 1.807 53.874 52.037 0.051 0.000 0.616 8 A CB -0.418 18.601 19.000 0.031 0.000 0.823 8 A HN 0.374 nan 8.150 nan 0.000 0.442 9 N N -1.987 116.752 118.700 0.065 0.000 2.203 9 N HA 0.096 4.836 4.740 -0.000 0.000 0.207 9 N C 0.854 176.386 175.510 0.037 0.000 1.130 9 N CA 0.041 53.114 53.050 0.038 0.000 0.861 9 N CB -0.513 37.980 38.487 0.012 0.000 1.005 9 N HN 0.291 nan 8.380 nan 0.000 0.507 10 F N 1.693 121.618 119.950 -0.042 0.000 2.026 10 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 10 F C 2.292 178.044 175.800 -0.080 0.000 1.133 10 F CA 1.840 59.798 58.000 -0.069 0.000 1.188 10 F CB -0.208 38.774 39.000 -0.029 0.000 0.968 10 F HN -0.015 nan 8.300 nan 0.000 0.476 11 Q N 0.286 120.102 119.800 0.026 0.000 2.062 11 Q HA -0.265 4.075 4.340 -0.000 0.000 0.209 11 Q C 2.186 178.086 176.000 -0.167 0.000 0.996 11 Q CA 1.977 57.740 55.803 -0.067 0.000 0.859 11 Q CB -0.872 27.899 28.738 0.056 0.000 0.920 11 Q HN 0.541 nan 8.270 nan 0.000 0.415 12 Q N -0.198 119.536 119.800 -0.110 0.000 2.077 12 Q HA -0.117 4.222 4.340 -0.000 0.000 0.206 12 Q C 2.050 177.952 176.000 -0.164 0.000 0.989 12 Q CA 1.637 57.378 55.803 -0.103 0.000 0.853 12 Q CB -0.675 28.025 28.738 -0.063 0.000 0.907 12 Q HN 0.430 nan 8.270 nan 0.000 0.418 13 A N 1.537 124.216 122.820 -0.235 0.000 1.908 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 13 A C 2.023 179.402 177.584 -0.341 0.000 1.181 13 A CA 1.659 53.531 52.037 -0.275 0.000 0.627 13 A CB -0.871 17.935 19.000 -0.323 0.000 0.818 13 A HN 0.545 nan 8.150 nan 0.000 0.445 14 I N -3.897 116.367 120.570 -0.509 0.000 3.564 14 I HA -0.005 4.165 4.170 -0.000 0.000 0.294 14 I C 1.233 177.230 176.117 -0.200 0.000 1.289 14 I CA 0.603 61.632 61.300 -0.452 0.000 1.325 14 I CB -0.068 37.474 38.000 -0.762 0.000 1.039 14 I HN 0.130 nan 8.210 nan 0.000 0.474 15 Q N 2.013 121.720 119.800 -0.155 0.000 2.356 15 Q HA 0.275 4.615 4.340 -0.000 0.000 0.205 15 Q C 1.346 177.310 176.000 -0.060 0.000 0.901 15 Q CA 0.504 56.262 55.803 -0.075 0.000 0.938 15 Q CB 0.221 28.923 28.738 -0.059 0.000 1.081 15 Q HN 0.620 nan 8.270 nan 0.000 0.517 16 G N 1.787 110.537 108.800 -0.083 0.000 2.945 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.248 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.248 16 G C 0.469 175.349 174.900 -0.033 0.000 1.250 16 G CA -0.072 44.992 45.100 -0.060 0.000 0.886 16 G HN 0.097 nan 8.290 nan 0.000 0.609 17 D N -0.024 120.361 120.400 -0.025 0.000 2.077 17 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 17 D C 1.344 177.641 176.300 -0.006 0.000 0.986 17 D CA 1.444 55.436 54.000 -0.013 0.000 0.829 17 D CB 0.023 40.816 40.800 -0.012 0.000 0.983 17 D HN 0.647 nan 8.370 nan 0.000 0.453 18 K N 1.061 121.458 120.400 -0.006 0.000 2.132 18 K HA 0.527 4.847 4.320 -0.000 0.000 0.241 18 K C -2.814 173.793 176.600 0.013 0.000 1.000 18 K CA -1.843 54.447 56.287 0.005 0.000 0.911 18 K CB 0.327 32.830 32.500 0.004 0.000 1.093 18 K HN -0.274 nan 8.250 nan 0.000 0.460 19 P HA -0.016 nan 4.420 nan 0.000 0.266 19 P C -1.110 176.223 177.300 0.056 0.000 1.195 19 P CA -0.302 62.829 63.100 0.052 0.000 0.768 19 P CB 0.573 32.304 31.700 0.052 0.000 0.838 20 V N 4.159 124.125 119.914 0.087 0.000 2.444 20 V HA 0.290 4.410 4.120 -0.000 0.000 0.294 20 V C -0.204 175.988 176.094 0.163 0.000 1.022 20 V CA -0.661 61.684 62.300 0.075 0.000 0.850 20 V CB 1.589 33.397 31.823 -0.027 0.000 0.992 20 V HN 0.341 nan 8.190 nan 0.000 0.426 21 L N 6.754 128.056 121.223 0.131 0.000 2.262 21 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 21 L C -0.369 176.585 176.870 0.140 0.000 1.035 21 L CA 0.202 55.128 54.840 0.144 0.000 0.820 21 L CB 1.324 43.448 42.059 0.108 0.000 1.204 21 L HN 0.479 nan 8.230 nan 0.000 0.424 22 V N 4.220 124.265 119.914 0.218 0.000 2.370 22 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 22 V C -0.384 175.785 176.094 0.125 0.000 1.029 22 V CA -0.626 61.756 62.300 0.137 0.000 0.870 22 V CB 1.440 33.375 31.823 0.186 0.000 0.984 22 V HN 0.732 nan 8.190 nan 0.000 0.451 23 D N 4.279 124.708 120.400 0.048 0.000 2.396 23 D HA 0.324 4.964 4.640 -0.000 0.000 0.225 23 D C -0.685 175.698 176.300 0.138 0.000 1.121 23 D CA -0.274 53.804 54.000 0.129 0.000 0.853 23 D CB 0.452 41.302 40.800 0.084 0.000 1.043 23 D HN 0.263 nan 8.370 nan 0.000 0.500 24 F N 5.527 125.561 119.950 0.141 0.000 2.438 24 F HA 0.334 4.861 4.527 -0.000 0.000 0.360 24 F C 0.266 176.125 175.800 0.098 0.000 1.118 24 F CA -0.455 57.589 58.000 0.073 0.000 1.164 24 F CB 0.273 39.286 39.000 0.023 0.000 1.131 24 F HN 0.328 nan 8.300 nan 0.000 0.527 25 W N 2.105 123.391 121.300 -0.024 0.000 3.060 25 W HA 0.914 5.574 4.660 -0.000 0.000 0.346 25 W C -1.806 174.560 176.519 -0.255 0.000 1.194 25 W CA -1.802 55.463 57.345 -0.134 0.000 1.105 25 W CB 1.387 30.768 29.460 -0.131 0.000 1.487 25 W HN 0.590 nan 8.180 nan 0.000 0.592 26 A N -0.462 122.238 122.820 -0.201 0.000 2.594 26 A HA 0.635 4.955 4.320 -0.000 0.000 0.295 26 A C 0.278 177.747 177.584 -0.190 0.000 1.071 26 A CA -0.079 51.574 52.037 -0.641 0.000 0.685 26 A CB 1.072 19.206 19.000 -1.444 0.000 1.285 26 A HN 1.353 nan 8.150 nan 0.000 0.405 27 A N 0.810 123.575 122.820 -0.092 0.000 1.933 27 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 27 A C 1.583 179.212 177.584 0.075 0.000 1.175 27 A CA 1.853 53.972 52.037 0.137 0.000 0.628 27 A CB -0.767 18.343 19.000 0.183 0.000 0.814 27 A HN 1.403 nan 8.150 nan 0.000 0.444 28 W N -1.610 119.767 121.300 0.129 0.000 2.961 28 W HA 0.178 4.838 4.660 -0.000 0.000 0.240 28 W C 0.588 177.166 176.519 0.098 0.000 1.305 28 W CA -0.180 57.220 57.345 0.091 0.000 1.465 28 W CB -1.468 28.028 29.460 0.060 0.000 1.135 28 W HN 0.331 nan 8.180 nan 0.000 0.688 29 C N 3.733 123.019 119.300 -0.022 0.000 2.322 29 C HA 0.557 5.017 4.460 -0.000 0.000 0.343 29 C C 2.150 177.192 174.990 0.086 0.000 1.190 29 C CA 0.396 59.429 59.018 0.025 0.000 1.704 29 C CB -0.266 27.349 27.740 -0.209 0.000 2.293 29 C HN 0.466 nan 8.230 nan 0.000 0.523 30 G N 6.793 115.671 108.800 0.130 0.000 2.480 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 30 G C -0.213 174.745 174.900 0.096 0.000 1.200 30 G CA 1.202 46.363 45.100 0.101 0.000 0.782 30 G HN 0.719 nan 8.290 nan 0.000 0.554 31 P HA 0.023 nan 4.420 nan 0.000 0.226 31 P C 1.556 178.992 177.300 0.227 0.000 1.153 31 P CA 0.637 63.863 63.100 0.210 0.000 0.777 31 P CB -0.169 31.675 31.700 0.239 0.000 0.794 32 C N 0.137 119.504 119.300 0.111 0.000 2.446 32 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 32 C C 2.897 177.870 174.990 -0.030 0.000 1.275 32 C CA 0.455 59.493 59.018 0.033 0.000 1.727 32 C CB -1.371 26.400 27.740 0.053 0.000 2.010 32 C HN 0.271 nan 8.230 nan 0.000 0.486 33 R N 0.355 120.853 120.500 -0.002 0.000 2.091 33 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 33 R C 2.263 178.562 176.300 -0.002 0.000 1.136 33 R CA 1.519 57.599 56.100 -0.034 0.000 0.959 33 R CB -0.462 29.841 30.300 0.005 0.000 0.856 33 R HN 0.577 nan 8.270 nan 0.000 0.437 34 M N 0.163 119.812 119.600 0.081 0.000 2.254 34 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 34 M C 2.190 178.600 176.300 0.183 0.000 1.066 34 M CA 1.333 56.721 55.300 0.145 0.000 1.123 34 M CB 0.132 32.849 32.600 0.195 0.000 1.388 34 M HN 0.137 nan 8.290 nan 0.000 0.425 35 M N -0.403 119.263 119.600 0.111 0.000 2.506 35 M HA 0.028 4.508 4.480 -0.000 0.000 0.260 35 M C 1.858 178.064 176.300 -0.156 0.000 1.104 35 M CA 1.050 56.251 55.300 -0.165 0.000 1.112 35 M CB -0.130 32.211 32.600 -0.432 0.000 1.401 35 M HN 0.328 nan 8.290 nan 0.000 0.473 36 A N 2.239 124.976 122.820 -0.138 0.000 1.869 36 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 36 A C -0.248 177.266 177.584 -0.117 0.000 1.203 36 A CA 2.101 54.031 52.037 -0.179 0.000 0.638 36 A CB -2.281 16.589 19.000 -0.218 0.000 0.831 36 A HN 0.504 nan 8.150 nan 0.000 0.450 37 P HA -0.062 nan 4.420 nan 0.000 0.219 37 P C 1.606 178.896 177.300 -0.017 0.000 1.150 37 P CA 1.437 64.514 63.100 -0.038 0.000 0.814 37 P CB -0.241 31.448 31.700 -0.018 0.000 0.787 38 V N 0.305 120.205 119.914 -0.024 0.000 2.295 38 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 38 V C 2.702 178.804 176.094 0.012 0.000 1.049 38 V CA 1.517 63.811 62.300 -0.010 0.000 1.024 38 V CB -1.288 30.495 31.823 -0.068 0.000 0.648 38 V HN 0.027 nan 8.190 nan 0.000 0.447 39 L N 0.161 121.359 121.223 -0.043 0.000 2.083 39 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 39 L C 2.432 179.355 176.870 0.089 0.000 1.083 39 L CA 2.204 57.046 54.840 0.004 0.000 0.752 39 L CB -0.722 41.291 42.059 -0.077 0.000 0.899 39 L HN 0.466 nan 8.230 nan 0.000 0.433 40 E N -0.265 119.949 120.200 0.023 0.000 2.051 40 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 40 E C 1.961 178.590 176.600 0.048 0.000 0.991 40 E CA 1.550 57.962 56.400 0.020 0.000 0.799 40 E CB -0.101 29.587 29.700 -0.019 0.000 0.748 40 E HN 0.757 nan 8.360 nan 0.000 0.449 41 E N -0.392 119.843 120.200 0.057 0.000 2.204 41 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 41 E C 1.917 178.575 176.600 0.098 0.000 0.990 41 E CA 1.038 57.471 56.400 0.055 0.000 0.821 41 E CB -0.477 29.255 29.700 0.054 0.000 0.750 41 E HN 0.356 nan 8.360 nan 0.000 0.477 42 F N 1.718 121.687 119.950 0.031 0.000 2.187 42 F HA 0.153 4.680 4.527 -0.000 0.000 0.295 42 F C 2.369 178.262 175.800 0.156 0.000 1.091 42 F CA 1.180 59.252 58.000 0.120 0.000 1.308 42 F CB -0.360 38.683 39.000 0.071 0.000 1.030 42 F HN 0.100 nan 8.300 nan 0.000 0.487 43 A N -0.111 122.797 122.820 0.147 0.000 1.933 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 43 A C 2.177 179.726 177.584 -0.058 0.000 1.175 43 A CA 1.834 53.898 52.037 0.044 0.000 0.628 43 A CB -0.948 18.097 19.000 0.074 0.000 0.814 43 A HN 0.555 nan 8.150 nan 0.000 0.444 44 E N -0.288 119.875 120.200 -0.061 0.000 2.012 44 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 44 E C 1.996 178.489 176.600 -0.179 0.000 1.007 44 E CA 1.075 57.419 56.400 -0.092 0.000 0.816 44 E CB -0.244 29.416 29.700 -0.067 0.000 0.762 44 E HN 0.539 nan 8.360 nan 0.000 0.451 45 A N -0.097 122.553 122.820 -0.285 0.000 2.248 45 A HA -0.098 4.222 4.320 -0.000 0.000 0.210 45 A C 0.527 177.598 177.584 -0.854 0.000 1.174 45 A CA 0.798 52.526 52.037 -0.514 0.000 0.750 45 A CB -0.149 18.512 19.000 -0.565 0.000 0.780 45 A HN 0.360 nan 8.150 nan 0.000 0.478 46 H N -2.298 116.579 119.070 -0.320 0.000 2.904 46 H HA 0.334 4.890 4.556 -0.000 0.000 0.242 46 H C 1.516 176.728 175.328 -0.194 0.000 1.193 46 H CA 0.364 56.225 56.048 -0.313 0.000 0.946 46 H CB -0.115 29.305 29.762 -0.570 0.000 2.135 46 H HN 0.433 nan 8.280 nan 0.000 0.652 47 A N 1.212 123.984 122.820 -0.081 0.000 2.019 47 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 47 A C 2.018 179.584 177.584 -0.030 0.000 1.164 47 A CA 1.754 53.763 52.037 -0.046 0.000 0.644 47 A CB -0.115 18.852 19.000 -0.054 0.000 0.805 47 A HN 0.439 nan 8.150 nan 0.000 0.449 48 D N -0.879 119.501 120.400 -0.034 0.000 2.347 48 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 48 D C 1.266 177.563 176.300 -0.005 0.000 0.985 48 D CA 0.807 54.795 54.000 -0.021 0.000 0.879 48 D CB -0.100 40.683 40.800 -0.027 0.000 0.919 48 D HN 0.512 nan 8.370 nan 0.000 0.526 49 K N -0.059 120.345 120.400 0.006 0.000 2.425 49 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 49 K C 0.250 176.862 176.600 0.020 0.000 1.128 49 K CA 0.127 56.423 56.287 0.016 0.000 1.000 49 K CB 2.191 34.708 32.500 0.028 0.000 0.961 49 K HN 0.106 nan 8.250 nan 0.000 0.555 50 V N -1.763 118.165 119.914 0.022 0.000 3.120 50 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 50 V C -1.036 175.079 176.094 0.035 0.000 1.238 50 V CA -0.950 61.373 62.300 0.039 0.000 1.008 50 V CB 1.889 33.757 31.823 0.075 0.000 1.064 50 V HN -0.107 nan 8.190 nan 0.000 0.434 51 T N 2.516 117.092 114.554 0.036 0.000 2.758 51 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 51 T C -0.284 174.443 174.700 0.045 0.000 0.981 51 T CA -0.336 61.777 62.100 0.023 0.000 0.965 51 T CB 1.298 70.163 68.868 -0.005 0.000 0.927 51 T HN 0.731 nan 8.240 nan 0.000 0.448 52 V N 3.067 123.013 119.914 0.053 0.000 2.427 52 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 52 V C 0.268 176.382 176.094 0.033 0.000 1.034 52 V CA -0.536 61.805 62.300 0.068 0.000 0.893 52 V CB 1.067 32.952 31.823 0.102 0.000 0.982 52 V HN 1.092 nan 8.190 nan 0.000 0.452 53 A N 5.347 128.184 122.820 0.029 0.000 2.485 53 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 53 A C -0.825 176.777 177.584 0.030 0.000 1.147 53 A CA -0.923 51.124 52.037 0.017 0.000 0.750 53 A CB 1.853 20.849 19.000 -0.006 0.000 1.331 53 A HN 0.729 nan 8.150 nan 0.000 0.419 54 K N -0.168 120.270 120.400 0.063 0.000 2.371 54 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 54 K C -1.803 174.886 176.600 0.147 0.000 0.934 54 K CA -0.381 56.011 56.287 0.176 0.000 0.798 54 K CB 2.550 35.204 32.500 0.257 0.000 1.204 54 K HN 0.503 nan 8.250 nan 0.000 0.427 55 L N 2.820 124.047 121.223 0.006 0.000 2.372 55 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 55 L C -0.982 175.589 176.870 -0.498 0.000 0.989 55 L CA -0.530 54.157 54.840 -0.255 0.000 0.841 55 L CB 1.207 42.922 42.059 -0.573 0.000 1.225 55 L HN 0.583 nan 8.230 nan 0.000 0.414 56 N N 3.705 122.024 118.700 -0.636 0.000 2.405 56 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 56 N C 1.212 176.384 175.510 -0.564 0.000 1.152 56 N CA 0.176 52.552 53.050 -1.125 0.000 0.948 56 N CB 1.700 39.539 38.487 -1.080 0.000 1.111 56 N HN 0.672 nan 8.380 nan 0.000 0.485 57 V N 1.412 121.053 119.914 -0.456 0.000 2.594 57 V HA -0.140 3.980 4.120 -0.000 0.000 0.253 57 V C 1.347 177.382 176.094 -0.098 0.000 1.069 57 V CA 1.434 63.639 62.300 -0.159 0.000 1.082 57 V CB -0.318 31.489 31.823 -0.028 0.000 0.680 57 V HN 0.413 nan 8.190 nan 0.000 0.469 58 D N 1.578 121.893 120.400 -0.142 0.000 2.123 58 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 58 D C 2.176 178.451 176.300 -0.042 0.000 0.992 58 D CA 2.107 56.096 54.000 -0.018 0.000 0.833 58 D CB -0.163 40.636 40.800 -0.002 0.000 0.954 58 D HN 0.928 nan 8.370 nan 0.000 0.455 59 E N -0.827 119.311 120.200 -0.103 0.000 2.498 59 E HA 0.059 4.409 4.350 -0.000 0.000 0.203 59 E C -0.132 176.430 176.600 -0.063 0.000 1.013 59 E CA -0.090 56.269 56.400 -0.068 0.000 0.927 59 E CB 0.202 29.860 29.700 -0.069 0.000 1.012 59 E HN 0.034 nan 8.360 nan 0.000 0.482 60 N N 2.267 120.920 118.700 -0.078 0.000 2.723 60 N HA 0.124 4.864 4.740 -0.000 0.000 0.290 60 N C -2.095 173.398 175.510 -0.029 0.000 1.882 60 N CA -1.039 51.975 53.050 -0.060 0.000 0.851 60 N CB 1.615 40.045 38.487 -0.095 0.000 1.234 60 N HN 0.131 nan 8.380 nan 0.000 0.491 61 P HA -0.121 nan 4.420 nan 0.000 0.217 61 P C 0.952 178.253 177.300 0.001 0.000 1.150 61 P CA 1.172 64.275 63.100 0.004 0.000 0.832 61 P CB 0.793 32.494 31.700 0.003 0.000 0.787 62 E N -0.219 119.975 120.200 -0.010 0.000 2.023 62 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 62 E C 2.170 178.752 176.600 -0.030 0.000 1.003 62 E CA 2.036 58.424 56.400 -0.020 0.000 0.809 62 E CB -0.694 28.997 29.700 -0.015 0.000 0.755 62 E HN 0.236 nan 8.360 nan 0.000 0.449 63 T N 0.314 114.846 114.554 -0.038 0.000 2.777 63 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 63 T C 1.997 176.783 174.700 0.145 0.000 1.040 63 T CA 1.616 63.684 62.100 -0.053 0.000 1.141 63 T CB -0.438 68.231 68.868 -0.332 0.000 0.868 63 T HN 0.183 nan 8.240 nan 0.000 0.444 64 T N 1.871 116.526 114.554 0.168 0.000 2.684 64 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 64 T C 2.410 177.130 174.700 0.034 0.000 1.036 64 T CA 1.475 63.681 62.100 0.176 0.000 1.148 64 T CB -0.456 68.503 68.868 0.152 0.000 0.863 64 T HN 0.284 nan 8.240 nan 0.000 0.436 65 S N 0.777 116.480 115.700 0.004 0.000 2.368 65 S HA -0.142 4.327 4.470 -0.000 0.000 0.225 65 S C 2.174 176.719 174.600 -0.092 0.000 1.030 65 S CA 1.101 59.279 58.200 -0.037 0.000 0.999 65 S CB -0.371 62.808 63.200 -0.036 0.000 0.844 65 S HN 0.535 nan 8.310 nan 0.000 0.459 66 Q N -0.397 119.313 119.800 -0.151 0.000 2.152 66 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 66 Q C 0.632 176.323 176.000 -0.514 0.000 0.985 66 Q CA 1.465 57.055 55.803 -0.354 0.000 0.863 66 Q CB -0.099 28.338 28.738 -0.502 0.000 0.904 66 Q HN 0.549 nan 8.270 nan 0.000 0.422 67 F N -0.602 119.315 119.950 -0.056 0.000 2.645 67 F HA 0.312 4.838 4.527 -0.000 0.000 0.300 67 F C 1.186 176.899 175.800 -0.146 0.000 1.115 67 F CA 0.395 58.343 58.000 -0.086 0.000 1.355 67 F CB 0.520 39.456 39.000 -0.107 0.000 1.026 67 F HN 0.148 nan 8.300 nan 0.000 0.536 68 G N 1.548 110.324 108.800 -0.039 0.000 2.356 68 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.296 68 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.296 68 G C 0.267 175.128 174.900 -0.065 0.000 1.022 68 G CA -0.320 44.752 45.100 -0.046 0.000 0.961 68 G HN 0.160 nan 8.290 nan 0.000 0.510 69 I N 0.090 120.594 120.570 -0.111 0.000 2.683 69 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 69 I C 1.505 177.595 176.117 -0.045 0.000 1.175 69 I CA 0.219 61.439 61.300 -0.133 0.000 1.429 69 I CB 0.775 38.663 38.000 -0.187 0.000 1.371 69 I HN 0.116 nan 8.210 nan 0.000 0.569 70 M N 3.672 123.257 119.600 -0.025 0.000 2.638 70 M HA 0.084 4.564 4.480 -0.000 0.000 0.256 70 M C 0.551 176.875 176.300 0.040 0.000 1.282 70 M CA 0.534 55.839 55.300 0.007 0.000 1.155 70 M CB -0.401 32.200 32.600 0.002 0.000 1.345 70 M HN 0.686 nan 8.290 nan 0.000 0.523 71 S N 0.304 116.030 115.700 0.042 0.000 2.564 71 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 71 S C -0.732 173.921 174.600 0.088 0.000 1.124 71 S CA -0.918 57.332 58.200 0.084 0.000 0.869 71 S CB 2.398 65.642 63.200 0.074 0.000 1.105 71 S HN 0.074 nan 8.310 nan 0.000 0.472 72 I N 2.683 123.329 120.570 0.127 0.000 2.404 72 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 72 I C -2.164 174.011 176.117 0.097 0.000 0.992 72 I CA -2.296 59.061 61.300 0.094 0.000 1.149 72 I CB 1.114 39.122 38.000 0.012 0.000 1.315 72 I HN 0.598 nan 8.210 nan 0.000 0.446 73 P HA 0.441 nan 4.420 nan 0.000 0.281 73 P C -0.787 176.569 177.300 0.095 0.000 1.264 73 P CA -0.253 62.910 63.100 0.105 0.000 0.824 73 P CB 1.668 33.423 31.700 0.093 0.000 1.092 74 T N 1.314 115.946 114.554 0.131 0.000 2.971 74 T HA 0.479 4.829 4.350 -0.000 0.000 0.304 74 T C -0.709 174.103 174.700 0.186 0.000 1.038 74 T CA -0.265 61.886 62.100 0.084 0.000 1.007 74 T CB 0.686 69.542 68.868 -0.019 0.000 1.055 74 T HN 0.119 nan 8.240 nan 0.000 0.451 75 L N 3.715 125.005 121.223 0.112 0.000 2.322 75 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 75 L C -0.527 176.399 176.870 0.094 0.000 1.014 75 L CA -0.436 54.493 54.840 0.147 0.000 0.815 75 L CB 1.454 43.535 42.059 0.036 0.000 1.247 75 L HN 0.587 nan 8.230 nan 0.000 0.421 76 I N 3.749 124.423 120.570 0.173 0.000 2.436 76 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 76 I C -0.917 175.195 176.117 -0.008 0.000 1.010 76 I CA -0.802 60.492 61.300 -0.010 0.000 1.098 76 I CB 2.084 40.017 38.000 -0.112 0.000 1.266 76 I HN 0.353 nan 8.210 nan 0.000 0.434 77 L N 7.130 128.277 121.223 -0.127 0.000 2.292 77 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 77 L C -1.343 175.416 176.870 -0.186 0.000 1.065 77 L CA 0.382 55.199 54.840 -0.039 0.000 0.806 77 L CB 0.545 42.585 42.059 -0.030 0.000 1.175 77 L HN 0.246 nan 8.230 nan 0.000 0.431 78 F N 4.445 124.388 119.950 -0.013 0.000 2.450 78 F HA 0.610 5.137 4.527 -0.000 0.000 0.332 78 F C 0.118 175.912 175.800 -0.010 0.000 1.093 78 F CA -0.502 57.488 58.000 -0.016 0.000 1.003 78 F CB 1.605 40.575 39.000 -0.049 0.000 1.151 78 F HN 0.382 nan 8.300 nan 0.000 0.474 79 K N 0.932 121.421 120.400 0.149 0.000 2.565 79 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 79 K C 0.219 176.874 176.600 0.092 0.000 0.958 79 K CA -0.215 56.127 56.287 0.091 0.000 0.806 79 K CB 1.697 34.224 32.500 0.045 0.000 1.194 79 K HN 0.816 nan 8.250 nan 0.000 0.434 80 G N 2.428 111.273 108.800 0.074 0.000 2.179 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 80 G C 0.716 175.669 174.900 0.088 0.000 1.010 80 G CA 0.580 45.718 45.100 0.064 0.000 0.736 80 G HN 1.460 nan 8.290 nan 0.000 0.513 81 G N -1.877 106.993 108.800 0.118 0.000 2.162 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 81 G C -0.023 175.050 174.900 0.287 0.000 0.976 81 G CA 1.005 46.193 45.100 0.146 0.000 0.655 81 G HN 1.058 nan 8.290 nan 0.000 0.533 82 E N 0.431 120.802 120.200 0.285 0.000 2.256 82 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 82 E C -2.723 173.941 176.600 0.108 0.000 0.892 82 E CA -1.981 54.575 56.400 0.261 0.000 0.775 82 E CB 2.633 32.415 29.700 0.136 0.000 1.207 82 E HN 0.158 nan 8.360 nan 0.000 0.420 83 P HA 0.058 nan 4.420 nan 0.000 0.282 83 P C 0.639 177.799 177.300 -0.234 0.000 1.262 83 P CA -0.123 62.651 63.100 -0.543 0.000 0.773 83 P CB 0.906 32.284 31.700 -0.537 0.000 0.879 84 V N 0.249 120.031 119.914 -0.221 0.000 3.477 84 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 84 V C 0.439 176.470 176.094 -0.105 0.000 1.433 84 V CA 0.381 62.615 62.300 -0.109 0.000 1.052 84 V CB -0.575 31.213 31.823 -0.059 0.000 0.895 84 V HN 0.390 nan 8.190 nan 0.000 0.438 85 K N 0.461 120.771 120.400 -0.150 0.000 2.569 85 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 85 K C -1.743 174.776 176.600 -0.135 0.000 0.932 85 K CA -0.364 55.856 56.287 -0.111 0.000 0.833 85 K CB 2.423 34.874 32.500 -0.082 0.000 1.340 85 K HN 0.231 nan 8.250 nan 0.000 0.429 86 Q N 2.841 122.582 119.800 -0.098 0.000 2.309 86 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 86 Q C -1.343 174.621 176.000 -0.059 0.000 1.023 86 Q CA -0.325 55.424 55.803 -0.090 0.000 0.758 86 Q CB 1.700 30.387 28.738 -0.085 0.000 1.247 86 Q HN 0.395 nan 8.270 nan 0.000 0.455 87 L N 4.149 125.344 121.223 -0.047 0.000 2.265 87 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 87 L C -0.670 176.188 176.870 -0.021 0.000 1.033 87 L CA -0.751 54.065 54.840 -0.040 0.000 0.814 87 L CB 0.746 42.770 42.059 -0.058 0.000 1.203 87 L HN 0.505 nan 8.230 nan 0.000 0.423 88 I N 3.056 123.619 120.570 -0.012 0.000 2.331 88 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 88 I C 0.908 177.040 176.117 0.025 0.000 0.998 88 I CA 0.118 61.422 61.300 0.006 0.000 1.267 88 I CB 1.202 39.205 38.000 0.005 0.000 1.386 88 I HN 0.770 nan 8.210 nan 0.000 0.476 89 G N 4.148 112.975 108.800 0.044 0.000 2.760 89 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 89 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 89 G C -0.588 174.364 174.900 0.086 0.000 1.359 89 G CA -0.765 44.382 45.100 0.079 0.000 0.861 89 G HN 0.686 nan 8.290 nan 0.000 0.541 90 Y N 1.446 121.747 120.300 0.003 0.000 2.810 90 Y HA 0.374 4.924 4.550 -0.000 0.000 0.332 90 Y C 0.704 176.588 175.900 -0.027 0.000 1.243 90 Y CA 0.849 58.943 58.100 -0.010 0.000 1.537 90 Y CB 0.582 39.038 38.460 -0.005 0.000 1.265 90 Y HN 0.461 nan 8.280 nan 0.000 0.572 91 Q N 8.303 127.869 119.800 -0.390 0.000 2.363 91 Q HA 0.349 4.689 4.340 -0.000 0.000 0.265 91 Q C -2.455 173.365 176.000 -0.300 0.000 1.032 91 Q CA -2.130 53.530 55.803 -0.237 0.000 0.746 91 Q CB 1.483 30.071 28.738 -0.250 0.000 1.237 91 Q HN 0.539 nan 8.270 nan 0.000 0.475 92 P HA 0.009 nan 4.420 nan 0.000 0.273 92 P C 0.748 178.019 177.300 -0.048 0.000 1.250 92 P CA -0.222 62.918 63.100 0.066 0.000 0.793 92 P CB 0.913 32.704 31.700 0.152 0.000 1.011 93 K N 0.582 120.980 120.400 -0.004 0.000 2.103 93 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 93 K C 1.173 177.782 176.600 0.015 0.000 1.048 93 K CA 1.740 58.031 56.287 0.006 0.000 0.930 93 K CB -0.485 32.070 32.500 0.092 0.000 0.716 93 K HN 0.130 nan 8.250 nan 0.000 0.444 94 E N 1.000 121.217 120.200 0.029 0.000 2.085 94 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 94 E C 2.236 178.835 176.600 -0.002 0.000 0.994 94 E CA 1.260 57.678 56.400 0.030 0.000 0.801 94 E CB -0.149 29.571 29.700 0.033 0.000 0.743 94 E HN 0.354 nan 8.360 nan 0.000 0.453 95 Q N -0.071 119.712 119.800 -0.029 0.000 2.079 95 Q HA -0.014 4.325 4.340 -0.000 0.000 0.200 95 Q C 2.429 178.356 176.000 -0.121 0.000 0.974 95 Q CA 0.862 56.631 55.803 -0.056 0.000 0.840 95 Q CB -0.341 28.369 28.738 -0.048 0.000 0.898 95 Q HN 0.348 nan 8.270 nan 0.000 0.430 96 L N 1.012 122.101 121.223 -0.222 0.000 2.042 96 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 96 L C 2.337 179.056 176.870 -0.252 0.000 1.076 96 L CA 1.221 55.795 54.840 -0.443 0.000 0.749 96 L CB -0.465 41.022 42.059 -0.953 0.000 0.893 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 E N 0.253 120.424 120.200 -0.049 0.000 2.051 97 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 97 E C 2.287 178.902 176.600 0.024 0.000 0.991 97 E CA 1.403 57.854 56.400 0.086 0.000 0.799 97 E CB -0.220 29.557 29.700 0.128 0.000 0.748 97 E HN 0.514 nan 8.360 nan 0.000 0.449 98 A N 2.040 124.858 122.820 -0.003 0.000 1.845 98 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 98 A C 2.147 179.720 177.584 -0.020 0.000 1.195 98 A CA 1.304 53.337 52.037 -0.006 0.000 0.616 98 A CB -0.431 18.564 19.000 -0.009 0.000 0.832 98 A HN 0.100 nan 8.150 nan 0.000 0.443 99 Q N -0.476 119.297 119.800 -0.045 0.000 2.291 99 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 99 Q C 1.060 177.034 176.000 -0.043 0.000 0.976 99 Q CA 0.929 56.702 55.803 -0.050 0.000 0.875 99 Q CB -0.244 28.448 28.738 -0.077 0.000 0.927 99 Q HN 0.712 nan 8.270 nan 0.000 0.450 100 L N -0.825 120.377 121.223 -0.035 0.000 3.168 100 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 100 L C 1.524 178.398 176.870 0.007 0.000 1.245 100 L CA -0.160 54.675 54.840 -0.008 0.000 1.035 100 L CB 0.129 42.196 42.059 0.013 0.000 1.399 100 L HN -0.071 nan 8.230 nan 0.000 0.580 101 A N -0.262 122.561 122.820 0.006 0.000 1.832 101 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 101 A C 0.713 178.303 177.584 0.010 0.000 1.200 101 A CA 1.104 53.149 52.037 0.012 0.000 0.610 101 A CB -0.117 18.892 19.000 0.015 0.000 0.842 101 A HN 0.285 nan 8.150 nan 0.000 0.444 102 D N -0.993 119.410 120.400 0.006 0.000 2.210 102 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 102 D C 0.030 176.332 176.300 0.003 0.000 1.062 102 D CA 0.218 54.222 54.000 0.005 0.000 0.891 102 D CB 1.614 42.416 40.800 0.003 0.000 1.186 102 D HN 0.192 nan 8.370 nan 0.000 0.432 103 V N 2.039 121.956 119.914 0.006 0.000 6.548 103 V HA -0.233 3.887 4.120 -0.000 0.000 0.355 103 V C 0.068 176.169 176.094 0.012 0.000 0.393 103 V CA 0.530 62.834 62.300 0.006 0.000 0.714 103 V CB -1.450 30.373 31.823 -0.001 0.000 0.276 103 V HN 0.555 nan 8.190 nan 0.000 1.300 104 L N -0.730 120.501 121.223 0.013 0.000 5.241 104 L HA 0.432 4.772 4.340 -0.000 0.000 0.532 104 L C -0.467 176.412 176.870 0.015 0.000 0.806 104 L CA 1.818 56.667 54.840 0.016 0.000 2.131 104 L CB -0.050 42.017 42.059 0.014 0.000 1.673 104 L HN 0.600 nan 8.230 nan 0.000 0.564 105 Q N 0.000 119.808 119.800 0.013 0.000 2.315 105 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 105 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 105 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481