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 3d8g_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKREVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWSE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.940 176.870 0.116 0.000 1.165 7 L CA 0.000 54.887 54.840 0.078 0.000 0.813 7 L CB 0.000 42.096 42.059 0.061 0.000 0.961 8 H N -0.782 118.358 119.070 0.117 0.000 2.717 8 H HA 0.653 5.201 4.556 -0.013 0.000 0.366 8 H C -1.497 173.884 175.328 0.087 0.000 1.132 8 H CA -1.054 55.043 56.048 0.080 0.000 1.180 8 H CB 1.633 31.445 29.762 0.083 0.000 1.678 8 H HN 0.324 nan 8.280 nan 0.000 0.537 9 K N 1.697 122.153 120.400 0.092 0.000 2.118 9 K HA 0.301 4.613 4.320 -0.013 0.000 0.264 9 K C -0.380 176.299 176.600 0.131 0.000 1.000 9 K CA -0.804 55.504 56.287 0.036 0.000 0.929 9 K CB 1.175 33.599 32.500 -0.126 0.000 1.021 9 K HN 0.879 nan 8.250 nan 0.000 0.463 10 E N 0.846 121.118 120.200 0.120 0.000 2.408 10 E HA 0.378 4.721 4.350 -0.013 0.000 0.275 10 E C -2.947 173.704 176.600 0.084 0.000 0.935 10 E CA -2.754 53.730 56.400 0.140 0.000 0.775 10 E CB 1.407 31.255 29.700 0.247 0.000 1.277 10 E HN 0.112 nan 8.360 nan 0.000 0.455 11 P HA 0.055 nan 4.420 nan 0.000 0.262 11 P C -1.119 176.201 177.300 0.033 0.000 1.182 11 P CA 0.307 63.428 63.100 0.035 0.000 0.761 11 P CB 0.573 32.287 31.700 0.023 0.000 0.795 12 A N 3.097 125.916 122.820 -0.003 0.000 2.271 12 A HA 0.506 4.818 4.320 -0.013 0.000 0.317 12 A C -0.046 177.519 177.584 -0.033 0.000 1.245 12 A CA -0.288 51.723 52.037 -0.043 0.000 0.857 12 A CB 0.275 19.213 19.000 -0.103 0.000 1.175 12 A HN 0.410 nan 8.150 nan 0.000 0.512 13 T N 3.627 118.168 114.554 -0.021 0.000 2.738 13 T HA 0.357 4.699 4.350 -0.013 0.000 0.298 13 T C -0.120 174.570 174.700 -0.017 0.000 0.962 13 T CA -0.058 62.036 62.100 -0.011 0.000 0.972 13 T CB 0.189 69.059 68.868 0.003 0.000 0.928 13 T HN 0.536 nan 8.240 nan 0.000 0.474 14 L N 5.139 126.349 121.223 -0.021 0.000 2.360 14 L HA 0.411 4.743 4.340 -0.013 0.000 0.276 14 L C 0.719 177.588 176.870 -0.002 0.000 1.121 14 L CA 0.259 55.087 54.840 -0.020 0.000 0.845 14 L CB 0.070 42.115 42.059 -0.023 0.000 1.143 14 L HN 0.665 nan 8.230 nan 0.000 0.452 15 I N 3.641 124.217 120.570 0.010 0.000 2.512 15 I HA 0.069 4.231 4.170 -0.013 0.000 0.247 15 I C 0.306 176.427 176.117 0.008 0.000 1.094 15 I CA 0.450 61.760 61.300 0.016 0.000 1.427 15 I CB -0.071 37.949 38.000 0.033 0.000 1.149 15 I HN 0.707 nan 8.210 nan 0.000 0.438 16 K N 0.346 120.751 120.400 0.008 0.000 2.610 16 K HA 0.624 4.936 4.320 -0.013 0.000 0.278 16 K C -1.326 175.275 176.600 0.001 0.000 0.964 16 K CA -0.867 55.420 56.287 -0.000 0.000 0.859 16 K CB 1.460 33.958 32.500 -0.004 0.000 1.434 16 K HN -0.089 nan 8.250 nan 0.000 0.410 17 A N 2.332 125.149 122.820 -0.006 0.000 2.386 17 A HA 0.478 4.790 4.320 -0.013 0.000 0.248 17 A C 0.453 178.033 177.584 -0.007 0.000 1.082 17 A CA -0.483 51.553 52.037 -0.001 0.000 0.789 17 A CB -0.189 18.810 19.000 -0.002 0.000 1.025 17 A HN 0.742 nan 8.150 nan 0.000 0.490 18 I N -0.415 120.156 120.570 0.001 0.000 3.523 18 I HA 0.206 4.368 4.170 -0.013 0.000 0.244 18 I C 0.438 176.545 176.117 -0.018 0.000 1.110 18 I CA 0.447 61.738 61.300 -0.015 0.000 1.517 18 I CB 0.097 38.096 38.000 -0.003 0.000 1.505 18 I HN 0.853 nan 8.210 nan 0.000 0.460 19 D N -0.564 119.849 120.400 0.023 0.000 2.895 19 D HA 0.155 4.788 4.640 -0.013 0.000 0.320 19 D C 1.042 177.394 176.300 0.088 0.000 1.249 19 D CA 0.113 54.153 54.000 0.066 0.000 0.997 19 D CB 0.194 41.046 40.800 0.086 0.000 1.430 19 D HN 0.049 nan 8.370 nan 0.000 0.558 20 G N -0.442 108.427 108.800 0.116 0.000 2.503 20 G HA2 -0.221 3.732 3.960 -0.013 0.000 0.221 20 G HA3 -0.221 3.732 3.960 -0.013 0.000 0.221 20 G C 0.655 175.612 174.900 0.094 0.000 1.131 20 G CA 1.924 47.093 45.100 0.114 0.000 0.756 20 G HN 0.756 nan 8.290 nan 0.000 0.572 21 D N -1.267 119.178 120.400 0.075 0.000 2.563 21 D HA 0.156 4.788 4.640 -0.013 0.000 0.237 21 D C 0.504 176.833 176.300 0.049 0.000 1.282 21 D CA 0.239 54.277 54.000 0.063 0.000 0.816 21 D CB -0.286 40.553 40.800 0.065 0.000 1.066 21 D HN 0.289 nan 8.370 nan 0.000 0.501 22 T N -2.495 112.088 114.554 0.048 0.000 2.900 22 T HA 0.705 5.047 4.350 -0.013 0.000 0.295 22 T C -0.872 173.860 174.700 0.053 0.000 1.044 22 T CA -0.969 61.161 62.100 0.049 0.000 0.995 22 T CB 2.260 71.145 68.868 0.028 0.000 1.072 22 T HN 0.029 nan 8.240 nan 0.000 0.473 23 V N 0.979 120.939 119.914 0.076 0.000 2.971 23 V HA 0.763 4.876 4.120 -0.013 0.000 0.309 23 V C -1.476 174.679 176.094 0.102 0.000 1.130 23 V CA -1.007 61.330 62.300 0.061 0.000 0.964 23 V CB 2.423 34.263 31.823 0.028 0.000 1.029 23 V HN 1.041 nan 8.190 nan 0.000 0.427 24 K N 4.881 125.325 120.400 0.073 0.000 2.253 24 K HA 0.685 4.997 4.320 -0.013 0.000 0.277 24 K C -1.085 175.564 176.600 0.082 0.000 1.053 24 K CA -0.064 56.283 56.287 0.101 0.000 0.892 24 K CB 0.683 33.221 32.500 0.064 0.000 1.102 24 K HN 0.648 nan 8.250 nan 0.000 0.469 25 L N 3.473 124.778 121.223 0.137 0.000 2.319 25 L HA 0.544 4.876 4.340 -0.013 0.000 0.267 25 L C -0.050 176.911 176.870 0.153 0.000 1.011 25 L CA -1.092 53.784 54.840 0.060 0.000 0.818 25 L CB 1.834 43.793 42.059 -0.167 0.000 1.316 25 L HN 0.502 nan 8.230 nan 0.000 0.432 26 M N 2.276 121.943 119.600 0.112 0.000 2.069 26 M HA 0.283 4.755 4.480 -0.013 0.000 0.349 26 M C -1.687 174.726 176.300 0.188 0.000 1.194 26 M CA -0.443 54.940 55.300 0.139 0.000 1.081 26 M CB 0.387 33.031 32.600 0.073 0.000 1.500 26 M HN 0.428 nan 8.290 nan 0.000 0.438 27 Y N 4.966 125.359 120.300 0.155 0.000 2.331 27 Y HA 0.281 4.822 4.550 -0.016 0.000 0.338 27 Y C 0.132 176.122 175.900 0.151 0.000 0.976 27 Y CA -0.250 57.965 58.100 0.192 0.000 1.137 27 Y CB 0.802 39.503 38.460 0.401 0.000 1.172 27 Y HN 0.704 nan 8.280 nan 0.000 0.478 28 K N 4.463 124.657 120.400 -0.343 0.000 3.078 28 K HA -0.259 4.053 4.320 -0.013 0.000 0.261 28 K C 0.863 177.446 176.600 -0.028 0.000 0.947 28 K CA 0.943 57.118 56.287 -0.188 0.000 0.702 28 K CB -1.747 30.663 32.500 -0.150 0.000 1.318 28 K HN 1.247 nan 8.250 nan 0.000 0.473 29 G N -0.241 108.557 108.800 -0.003 0.000 2.153 29 G HA2 -0.305 3.647 3.960 -0.013 0.000 0.252 29 G HA3 -0.305 3.647 3.960 -0.013 0.000 0.252 29 G C -0.299 174.635 174.900 0.056 0.000 0.994 29 G CA 0.389 45.504 45.100 0.024 0.000 0.698 29 G HN 0.332 nan 8.290 nan 0.000 0.521 30 Q N 0.278 120.138 119.800 0.101 0.000 2.333 30 Q HA 0.417 4.749 4.340 -0.013 0.000 0.268 30 Q C -2.553 173.535 176.000 0.148 0.000 1.007 30 Q CA -2.226 53.646 55.803 0.116 0.000 0.810 30 Q CB 2.439 31.255 28.738 0.131 0.000 1.264 30 Q HN 0.274 nan 8.270 nan 0.000 0.452 31 P HA 0.128 nan 4.420 nan 0.000 0.267 31 P C -0.650 176.732 177.300 0.136 0.000 1.209 31 P CA 0.142 63.312 63.100 0.116 0.000 0.763 31 P CB 0.552 32.297 31.700 0.074 0.000 0.816 32 M N 2.371 122.087 119.600 0.195 0.000 2.277 32 M HA 0.224 4.696 4.480 -0.013 0.000 0.282 32 M C -0.874 175.567 176.300 0.236 0.000 1.074 32 M CA -0.276 55.139 55.300 0.192 0.000 0.954 32 M CB 2.068 34.831 32.600 0.272 0.000 1.672 32 M HN 0.067 nan 8.290 nan 0.000 0.471 33 T N 4.599 119.213 114.554 0.100 0.000 2.834 33 T HA 0.353 4.695 4.350 -0.013 0.000 0.298 33 T C -0.905 173.821 174.700 0.042 0.000 0.966 33 T CA 0.512 62.672 62.100 0.099 0.000 1.141 33 T CB -0.134 68.748 68.868 0.023 0.000 0.905 33 T HN 0.357 nan 8.240 nan 0.000 0.535 34 F N 2.399 122.339 119.950 -0.016 0.000 2.436 34 F HA 0.533 5.051 4.527 -0.014 0.000 0.340 34 F C 0.551 176.326 175.800 -0.042 0.000 1.113 34 F CA -1.168 56.808 58.000 -0.039 0.000 1.022 34 F CB 1.477 40.436 39.000 -0.068 0.000 1.128 34 F HN 0.267 nan 8.300 nan 0.000 0.466 35 R N 3.360 123.884 120.500 0.040 0.000 2.294 35 R HA 0.512 4.844 4.340 -0.013 0.000 0.319 35 R C -1.474 174.833 176.300 0.012 0.000 0.984 35 R CA -0.649 55.458 56.100 0.011 0.000 0.861 35 R CB 0.549 30.824 30.300 -0.040 0.000 1.104 35 R HN 0.533 nan 8.270 nan 0.000 0.451 36 L N 5.414 126.648 121.223 0.018 0.000 2.513 36 L HA 0.159 4.492 4.340 -0.013 0.000 0.272 36 L C 0.108 176.963 176.870 -0.025 0.000 1.187 36 L CA 0.601 55.440 54.840 -0.001 0.000 0.895 36 L CB 0.105 42.183 42.059 0.032 0.000 1.147 36 L HN 0.585 nan 8.230 nan 0.000 0.483 37 L N 5.372 126.516 121.223 -0.132 0.000 2.461 37 L HA 0.079 4.411 4.340 -0.013 0.000 0.272 37 L C 1.024 177.913 176.870 0.032 0.000 1.197 37 L CA -0.222 54.532 54.840 -0.143 0.000 0.836 37 L CB 0.193 41.936 42.059 -0.527 0.000 1.105 37 L HN 0.585 nan 8.230 nan 0.000 0.477 38 L N 1.207 122.498 121.223 0.114 0.000 4.884 38 L HA -0.208 4.124 4.340 -0.013 0.000 0.430 38 L C -0.194 176.768 176.870 0.153 0.000 1.087 38 L CA 0.369 55.305 54.840 0.161 0.000 1.033 38 L CB -1.989 40.202 42.059 0.221 0.000 2.030 38 L HN 0.562 nan 8.230 nan 0.000 0.762 39 V N -4.473 115.538 119.914 0.161 0.000 3.102 39 V HA 0.937 5.049 4.120 -0.013 0.000 0.312 39 V C -0.891 175.318 176.094 0.191 0.000 1.135 39 V CA -0.486 61.900 62.300 0.144 0.000 1.022 39 V CB 2.707 34.595 31.823 0.108 0.000 1.056 39 V HN 0.137 nan 8.190 nan 0.000 0.436 40 D N 1.323 121.809 120.400 0.143 0.000 2.602 40 D HA 0.560 5.192 4.640 -0.013 0.000 0.245 40 D C -0.200 176.143 176.300 0.072 0.000 1.325 40 D CA 0.178 54.273 54.000 0.157 0.000 0.952 40 D CB 1.835 42.750 40.800 0.192 0.000 1.317 40 D HN 1.153 nan 8.370 nan 0.000 0.577 41 T N 1.378 115.973 114.554 0.068 0.000 2.913 41 T HA 0.653 4.996 4.350 -0.013 0.000 0.287 41 T C -2.289 172.436 174.700 0.041 0.000 1.008 41 T CA -1.722 60.401 62.100 0.037 0.000 1.067 41 T CB 1.253 70.154 68.868 0.054 0.000 0.996 41 T HN 0.093 nan 8.240 nan 0.000 0.513 42 P HA 0.161 nan 4.420 nan 0.000 0.267 42 P C 0.492 177.819 177.300 0.045 0.000 1.200 42 P CA -0.265 62.849 63.100 0.023 0.000 0.772 42 P CB 0.404 32.113 31.700 0.016 0.000 0.855 51 N N 0.863 119.506 118.700 -0.095 0.000 2.398 51 N HA 0.079 4.812 4.740 -0.013 0.000 0.188 51 N C -0.273 175.133 175.510 -0.174 0.000 1.122 51 N CA 0.234 53.184 53.050 -0.168 0.000 0.866 51 N CB 0.250 38.729 38.487 -0.013 0.000 0.970 51 N HN 0.395 nan 8.380 nan 0.000 0.462 52 E N 0.888 120.997 120.200 -0.152 0.000 2.250 52 E HA 0.181 4.524 4.350 -0.013 0.000 0.265 52 E C -0.383 176.103 176.600 -0.190 0.000 1.033 52 E CA -0.802 55.520 56.400 -0.131 0.000 0.888 52 E CB 1.362 31.021 29.700 -0.069 0.000 1.151 52 E HN -0.028 nan 8.360 nan 0.000 0.412 53 K N 1.197 121.466 120.400 -0.217 0.000 2.484 53 K HA -0.102 4.210 4.320 -0.013 0.000 0.280 53 K C -0.872 175.523 176.600 -0.343 0.000 1.013 53 K CA 0.387 56.434 56.287 -0.400 0.000 1.029 53 K CB 0.047 32.256 32.500 -0.485 0.000 0.902 53 K HN 0.556 nan 8.250 nan 0.000 0.481 54 Y N 0.093 120.314 120.300 -0.131 0.000 4.841 54 Y HA -0.260 4.281 4.550 -0.015 0.000 0.242 54 Y C 1.171 177.007 175.900 -0.108 0.000 1.002 54 Y CA 0.808 58.835 58.100 -0.121 0.000 2.011 54 Y CB -2.113 36.262 38.460 -0.140 0.000 1.554 54 Y HN 0.866 nan 8.280 nan 0.000 0.618 55 G N -0.400 108.361 108.800 -0.065 0.000 2.417 55 G HA2 -0.032 3.921 3.960 -0.013 0.000 0.212 55 G HA3 -0.032 3.921 3.960 -0.013 0.000 0.212 55 G C -0.586 174.287 174.900 -0.046 0.000 1.187 55 G CA 1.233 46.295 45.100 -0.064 0.000 0.804 55 G HN 0.369 nan 8.290 nan 0.000 0.534 56 P HA -0.013 nan 4.420 nan 0.000 0.217 56 P C 1.360 178.716 177.300 0.094 0.000 1.150 56 P CA 1.183 64.237 63.100 -0.076 0.000 0.832 56 P CB 0.129 31.689 31.700 -0.233 0.000 0.787 57 E N -0.213 120.025 120.200 0.062 0.000 2.047 57 E HA -0.103 4.240 4.350 -0.013 0.000 0.191 57 E C 2.181 178.868 176.600 0.145 0.000 0.987 57 E CA 1.467 57.934 56.400 0.112 0.000 0.799 57 E CB -1.316 28.454 29.700 0.116 0.000 0.752 57 E HN 0.102 nan 8.360 nan 0.000 0.449 58 A N 0.507 123.397 122.820 0.117 0.000 1.908 58 A HA -0.230 4.083 4.320 -0.013 0.000 0.218 58 A C 2.371 180.067 177.584 0.187 0.000 1.181 58 A CA 1.999 54.109 52.037 0.123 0.000 0.627 58 A CB -0.814 18.231 19.000 0.076 0.000 0.818 58 A HN 0.203 nan 8.150 nan 0.000 0.445 59 S N -0.343 115.473 115.700 0.193 0.000 2.359 59 S HA -0.084 4.378 4.470 -0.013 0.000 0.224 59 S C 2.313 177.014 174.600 0.168 0.000 1.035 59 S CA 1.336 59.653 58.200 0.196 0.000 1.018 59 S CB -0.489 62.884 63.200 0.288 0.000 0.876 59 S HN 0.820 nan 8.310 nan 0.000 0.448 60 A N 0.432 123.361 122.820 0.182 0.000 1.930 60 A HA -0.036 4.276 4.320 -0.013 0.000 0.217 60 A C 1.886 179.554 177.584 0.140 0.000 1.175 60 A CA 1.222 53.345 52.037 0.143 0.000 0.627 60 A CB -0.744 18.340 19.000 0.140 0.000 0.815 60 A HN 0.498 nan 8.150 nan 0.000 0.443 61 F N 1.107 121.082 119.950 0.042 0.000 2.084 61 F HA -0.139 4.382 4.527 -0.010 0.000 0.296 61 F C 2.575 178.387 175.800 0.021 0.000 1.111 61 F CA 2.360 60.377 58.000 0.028 0.000 1.224 61 F CB -0.613 38.402 39.000 0.024 0.000 0.991 61 F HN 0.195 nan 8.300 nan 0.000 0.471 62 T N 0.648 115.319 114.554 0.195 0.000 2.720 62 T HA -0.248 4.094 4.350 -0.013 0.000 0.268 62 T C 1.985 176.676 174.700 -0.015 0.000 1.037 62 T CA 1.747 63.894 62.100 0.079 0.000 1.144 62 T CB -0.350 68.593 68.868 0.125 0.000 0.864 62 T HN 0.253 nan 8.240 nan 0.000 0.444 63 K N 1.085 121.490 120.400 0.008 0.000 2.002 63 K HA -0.128 4.184 4.320 -0.013 0.000 0.209 63 K C 2.220 178.790 176.600 -0.050 0.000 1.048 63 K CA 1.451 57.731 56.287 -0.011 0.000 0.930 63 K CB -0.060 32.447 32.500 0.012 0.000 0.714 63 K HN 0.190 nan 8.250 nan 0.000 0.438 64 K N 0.266 120.620 120.400 -0.078 0.000 2.097 64 K HA -0.098 4.215 4.320 -0.013 0.000 0.205 64 K C 2.209 178.716 176.600 -0.156 0.000 1.050 64 K CA 1.509 57.733 56.287 -0.104 0.000 0.938 64 K CB -0.107 32.334 32.500 -0.099 0.000 0.718 64 K HN 0.237 nan 8.250 nan 0.000 0.442 65 M N 0.659 120.109 119.600 -0.250 0.000 2.086 65 M HA -0.193 4.280 4.480 -0.013 0.000 0.261 65 M C 1.875 178.095 176.300 -0.133 0.000 1.067 65 M CA 1.595 56.741 55.300 -0.257 0.000 1.116 65 M CB 0.084 32.453 32.600 -0.385 0.000 1.348 65 M HN -0.060 nan 8.290 nan 0.000 0.407 66 V N 0.317 120.173 119.914 -0.097 0.000 2.379 66 V HA -0.225 3.887 4.120 -0.013 0.000 0.245 66 V C 2.047 178.112 176.094 -0.049 0.000 1.044 66 V CA 1.999 64.264 62.300 -0.059 0.000 1.036 66 V CB -0.861 30.936 31.823 -0.044 0.000 0.664 66 V HN 0.511 nan 8.190 nan 0.000 0.453 67 E N 0.558 120.728 120.200 -0.050 0.000 2.051 67 E HA -0.214 4.128 4.350 -0.013 0.000 0.192 67 E C 1.851 178.428 176.600 -0.038 0.000 0.991 67 E CA 1.633 58.010 56.400 -0.038 0.000 0.799 67 E CB -0.247 29.432 29.700 -0.034 0.000 0.748 67 E HN 0.698 nan 8.360 nan 0.000 0.449 68 N N 0.297 118.967 118.700 -0.050 0.000 2.515 68 N HA 0.046 4.778 4.740 -0.013 0.000 0.185 68 N C -0.074 175.414 175.510 -0.038 0.000 1.109 68 N CA -0.345 52.679 53.050 -0.044 0.000 0.903 68 N CB 0.287 38.741 38.487 -0.054 0.000 0.969 68 N HN 0.013 nan 8.380 nan 0.000 0.450 69 A N 1.239 124.036 122.820 -0.038 0.000 2.440 69 A HA 0.050 4.362 4.320 -0.013 0.000 0.251 69 A C 1.229 178.802 177.584 -0.018 0.000 1.089 69 A CA -0.170 51.851 52.037 -0.026 0.000 0.779 69 A CB 0.614 19.601 19.000 -0.022 0.000 1.022 69 A HN 0.154 nan 8.150 nan 0.000 0.492 70 K N 1.096 121.489 120.400 -0.012 0.000 2.116 70 K HA -0.011 4.301 4.320 -0.013 0.000 0.203 70 K C 0.495 177.091 176.600 -0.006 0.000 1.052 70 K CA 1.162 57.443 56.287 -0.009 0.000 0.952 70 K CB -0.004 32.492 32.500 -0.008 0.000 0.729 70 K HN 0.610 nan 8.250 nan 0.000 0.446 71 K N 1.110 121.508 120.400 -0.003 0.000 2.483 71 K HA 0.218 4.530 4.320 -0.013 0.000 0.256 71 K C -1.396 175.210 176.600 0.010 0.000 0.961 71 K CA -0.585 55.702 56.287 0.001 0.000 0.873 71 K CB 1.167 33.668 32.500 0.001 0.000 1.107 71 K HN -0.049 nan 8.250 nan 0.000 0.432 72 R N 2.946 123.449 120.500 0.005 0.000 2.338 72 R HA 0.324 4.656 4.340 -0.013 0.000 0.317 72 R C -0.778 175.530 176.300 0.013 0.000 0.968 72 R CA -0.611 55.493 56.100 0.007 0.000 0.849 72 R CB 1.739 32.030 30.300 -0.015 0.000 1.128 72 R HN 0.566 nan 8.270 nan 0.000 0.448 73 E N 1.528 121.755 120.200 0.045 0.000 2.317 73 E HA 0.426 4.768 4.350 -0.013 0.000 0.270 73 E C -1.149 175.489 176.600 0.064 0.000 0.885 73 E CA -0.973 55.458 56.400 0.052 0.000 0.760 73 E CB 2.876 32.603 29.700 0.046 0.000 1.227 73 E HN 0.134 nan 8.360 nan 0.000 0.434 74 V N 1.275 121.185 119.914 -0.006 0.000 2.628 74 V HA 0.419 4.531 4.120 -0.013 0.000 0.306 74 V C -0.466 175.588 176.094 -0.066 0.000 1.045 74 V CA -0.694 61.535 62.300 -0.119 0.000 0.905 74 V CB 1.761 33.355 31.823 -0.382 0.000 0.997 74 V HN 0.696 nan 8.190 nan 0.000 0.436 75 E N 2.921 123.098 120.200 -0.038 0.000 2.316 75 E HA 0.461 4.803 4.350 -0.013 0.000 0.254 75 E C -1.514 175.088 176.600 0.004 0.000 0.902 75 E CA -0.535 55.903 56.400 0.063 0.000 0.801 75 E CB 1.018 30.936 29.700 0.363 0.000 1.270 75 E HN 0.489 nan 8.360 nan 0.000 0.414 76 F N 2.036 122.031 119.950 0.076 0.000 2.450 76 F HA 0.140 4.660 4.527 -0.012 0.000 0.339 76 F C 1.406 177.257 175.800 0.086 0.000 1.146 76 F CA 0.093 58.122 58.000 0.048 0.000 1.267 76 F CB 0.456 39.462 39.000 0.010 0.000 1.178 76 F HN 0.465 nan 8.300 nan 0.000 0.585 77 D N 0.662 121.227 120.400 0.276 0.000 2.469 77 D HA 0.154 4.787 4.640 -0.013 0.000 0.278 77 D C 0.868 177.262 176.300 0.157 0.000 1.231 77 D CA -0.160 53.981 54.000 0.234 0.000 1.075 77 D CB 0.814 41.739 40.800 0.208 0.000 1.121 77 D HN 0.424 nan 8.370 nan 0.000 0.571 78 K N -0.808 119.660 120.400 0.112 0.000 2.361 78 K HA 0.158 4.470 4.320 -0.013 0.000 0.196 78 K C 1.077 177.710 176.600 0.055 0.000 1.039 78 K CA 0.165 56.500 56.287 0.080 0.000 1.001 78 K CB 0.386 32.925 32.500 0.065 0.000 0.795 78 K HN 0.319 nan 8.250 nan 0.000 0.495 79 G N 0.211 109.043 108.800 0.053 0.000 3.075 79 G HA2 0.032 3.984 3.960 -0.013 0.000 0.156 79 G HA3 0.032 3.984 3.960 -0.013 0.000 0.156 79 G C -0.826 174.072 174.900 -0.002 0.000 1.403 79 G CA -0.454 44.660 45.100 0.023 0.000 1.033 79 G HN 0.089 nan 8.290 nan 0.000 0.589 80 Q N -0.066 119.719 119.800 -0.025 0.000 2.283 80 Q HA 0.047 4.379 4.340 -0.013 0.000 0.301 80 Q C 1.154 177.127 176.000 -0.045 0.000 1.063 80 Q CA 0.357 56.124 55.803 -0.059 0.000 0.952 80 Q CB 0.518 29.202 28.738 -0.090 0.000 1.166 80 Q HN 0.397 nan 8.270 nan 0.000 0.381 81 R N 1.076 121.520 120.500 -0.094 0.000 2.290 81 R HA 0.068 4.401 4.340 -0.013 0.000 0.197 81 R C 0.174 176.417 176.300 -0.095 0.000 0.913 81 R CA 0.689 56.728 56.100 -0.102 0.000 1.040 81 R CB 0.614 30.661 30.300 -0.422 0.000 0.992 81 R HN 0.640 nan 8.270 nan 0.000 0.500 82 T N -0.977 113.502 114.554 -0.126 0.000 2.909 82 T HA 0.270 4.613 4.350 -0.013 0.000 0.299 82 T C -0.795 173.824 174.700 -0.134 0.000 1.073 82 T CA -1.215 60.796 62.100 -0.148 0.000 0.999 82 T CB 2.450 71.227 68.868 -0.153 0.000 1.098 82 T HN -0.013 nan 8.240 nan 0.000 0.477 83 D N 0.657 120.980 120.400 -0.129 0.000 2.466 83 D HA 0.220 4.853 4.640 -0.013 0.000 0.262 83 D C 1.322 177.513 176.300 -0.182 0.000 1.177 83 D CA -1.055 52.859 54.000 -0.144 0.000 1.035 83 D CB 0.806 41.550 40.800 -0.093 0.000 1.105 83 D HN 0.769 nan 8.370 nan 0.000 0.551 84 K N -0.909 119.310 120.400 -0.301 0.000 2.442 84 K HA -0.182 4.130 4.320 -0.013 0.000 0.199 84 K C 0.445 176.776 176.600 -0.449 0.000 1.044 84 K CA 1.069 57.109 56.287 -0.411 0.000 0.941 84 K CB -0.510 31.668 32.500 -0.537 0.000 0.759 84 K HN 0.390 nan 8.250 nan 0.000 0.472 85 Y N 0.382 120.631 120.300 -0.086 0.000 2.485 85 Y HA 0.278 4.822 4.550 -0.011 0.000 0.260 85 Y C 1.536 177.388 175.900 -0.080 0.000 1.173 85 Y CA -0.064 57.991 58.100 -0.074 0.000 1.252 85 Y CB 0.697 39.114 38.460 -0.073 0.000 1.123 85 Y HN 0.342 nan 8.280 nan 0.000 0.524 86 G N 0.657 109.454 108.800 -0.005 0.000 2.184 86 G HA2 -0.319 3.634 3.960 -0.013 0.000 0.264 86 G HA3 -0.319 3.634 3.960 -0.013 0.000 0.264 86 G C 0.461 175.309 174.900 -0.087 0.000 0.975 86 G CA -0.222 44.852 45.100 -0.044 0.000 0.642 86 G HN 0.341 nan 8.290 nan 0.000 0.536 87 R N 0.816 121.271 120.500 -0.076 0.000 2.491 87 R HA 0.451 4.783 4.340 -0.013 0.000 0.283 87 R C 1.227 177.343 176.300 -0.308 0.000 1.072 87 R CA 0.153 56.154 56.100 -0.164 0.000 1.048 87 R CB 0.564 30.812 30.300 -0.086 0.000 0.983 87 R HN 0.312 nan 8.270 nan 0.000 0.450 88 G N 2.781 111.187 108.800 -0.657 0.000 2.432 88 G HA2 0.201 4.154 3.960 -0.013 0.000 0.239 88 G HA3 0.201 4.154 3.960 -0.013 0.000 0.239 88 G C -0.316 174.345 174.900 -0.398 0.000 1.291 88 G CA -0.464 44.089 45.100 -0.911 0.000 0.863 88 G HN 0.385 nan 8.290 nan 0.000 0.560 89 L N 1.708 122.864 121.223 -0.113 0.000 2.342 89 L HA 0.693 5.025 4.340 -0.013 0.000 0.276 89 L C 0.302 177.178 176.870 0.010 0.000 0.997 89 L CA -0.476 54.344 54.840 -0.033 0.000 0.838 89 L CB 1.496 43.534 42.059 -0.035 0.000 1.224 89 L HN 0.742 nan 8.230 nan 0.000 0.416 90 A N 2.424 125.188 122.820 -0.094 0.000 2.602 90 A HA 0.770 5.082 4.320 -0.013 0.000 0.290 90 A C -1.923 175.474 177.584 -0.311 0.000 1.114 90 A CA -0.524 51.375 52.037 -0.229 0.000 0.683 90 A CB 1.093 19.919 19.000 -0.290 0.000 1.281 90 A HN 0.437 nan 8.150 nan 0.000 0.416 91 Y N 0.604 120.901 120.300 -0.007 0.000 2.308 91 Y HA 0.581 5.123 4.550 -0.014 0.000 0.329 91 Y C 0.374 176.200 175.900 -0.123 0.000 1.111 91 Y CA -0.606 57.460 58.100 -0.056 0.000 1.179 91 Y CB 0.986 39.453 38.460 0.012 0.000 1.201 91 Y HN 0.336 nan 8.280 nan 0.000 0.483 92 I N 3.851 124.369 120.570 -0.086 0.000 2.404 92 I HA 0.282 4.444 4.170 -0.013 0.000 0.293 92 I C -0.884 175.100 176.117 -0.222 0.000 0.992 92 I CA -1.512 59.735 61.300 -0.089 0.000 1.149 92 I CB 1.024 38.980 38.000 -0.074 0.000 1.315 92 I HN 0.590 nan 8.210 nan 0.000 0.446 93 Y N 3.428 123.718 120.300 -0.016 0.000 2.429 93 Y HA 0.690 5.232 4.550 -0.014 0.000 0.342 93 Y C 0.305 176.187 175.900 -0.030 0.000 1.004 93 Y CA -0.975 57.114 58.100 -0.018 0.000 1.075 93 Y CB 2.167 40.616 38.460 -0.020 0.000 1.214 93 Y HN 0.628 nan 8.280 nan 0.000 0.455 94 A N 2.097 124.985 122.820 0.112 0.000 2.340 94 A HA 0.514 4.826 4.320 -0.013 0.000 0.297 94 A C -0.767 176.845 177.584 0.047 0.000 1.195 94 A CA -0.785 51.278 52.037 0.043 0.000 0.769 94 A CB 0.151 19.142 19.000 -0.016 0.000 1.163 94 A HN 0.898 nan 8.150 nan 0.000 0.472 95 D N 2.067 122.489 120.400 0.037 0.000 2.686 95 D HA -0.214 4.418 4.640 -0.013 0.000 0.235 95 D C 1.239 177.564 176.300 0.043 0.000 1.160 95 D CA 2.649 56.664 54.000 0.026 0.000 0.645 95 D CB -1.224 39.581 40.800 0.008 0.000 1.039 95 D HN 1.941 nan 8.370 nan 0.000 0.423 96 G N -0.773 108.071 108.800 0.073 0.000 2.205 96 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.261 96 G HA3 -0.371 3.581 3.960 -0.013 0.000 0.261 96 G C 0.303 175.316 174.900 0.188 0.000 0.980 96 G CA 0.669 45.816 45.100 0.078 0.000 0.632 96 G HN 0.486 nan 8.290 nan 0.000 0.533 97 K N 0.387 120.888 120.400 0.169 0.000 2.211 97 K HA 0.531 4.843 4.320 -0.013 0.000 0.275 97 K C 0.316 176.960 176.600 0.073 0.000 1.024 97 K CA -0.678 55.683 56.287 0.123 0.000 0.887 97 K CB 1.409 33.941 32.500 0.054 0.000 1.084 97 K HN 0.231 nan 8.250 nan 0.000 0.463 98 M N 4.425 123.987 119.600 -0.063 0.000 2.184 98 M HA -0.011 4.462 4.480 -0.013 0.000 0.351 98 M C 0.814 177.002 176.300 -0.187 0.000 1.395 98 M CA -0.097 54.942 55.300 -0.435 0.000 1.117 98 M CB 0.941 33.194 32.600 -0.579 0.000 1.708 98 M HN 0.495 nan 8.290 nan 0.000 0.468 99 V N 4.936 124.752 119.914 -0.164 0.000 2.295 99 V HA -0.317 3.796 4.120 -0.013 0.000 0.246 99 V C 1.659 177.773 176.094 0.034 0.000 1.049 99 V CA 2.285 64.577 62.300 -0.014 0.000 1.024 99 V CB -1.057 30.757 31.823 -0.015 0.000 0.648 99 V HN 0.841 nan 8.190 nan 0.000 0.447 100 N N 0.431 119.123 118.700 -0.014 0.000 2.061 100 N HA -0.231 4.501 4.740 -0.013 0.000 0.193 100 N C 1.861 177.396 175.510 0.041 0.000 1.030 100 N CA 1.830 54.908 53.050 0.047 0.000 0.856 100 N CB -0.404 38.153 38.487 0.118 0.000 1.023 100 N HN 0.648 nan 8.380 nan 0.000 0.424 101 E N 0.225 120.420 120.200 -0.008 0.000 2.077 101 E HA -0.098 4.245 4.350 -0.013 0.000 0.193 101 E C 1.809 178.426 176.600 0.027 0.000 0.989 101 E CA 1.036 57.433 56.400 -0.005 0.000 0.800 101 E CB -0.090 29.578 29.700 -0.055 0.000 0.746 101 E HN 0.401 nan 8.360 nan 0.000 0.452 102 A N 0.893 123.756 122.820 0.071 0.000 1.930 102 A HA -0.122 4.190 4.320 -0.013 0.000 0.217 102 A C 2.171 179.778 177.584 0.039 0.000 1.175 102 A CA 0.892 53.018 52.037 0.148 0.000 0.627 102 A CB -0.548 18.652 19.000 0.334 0.000 0.815 102 A HN 0.276 nan 8.150 nan 0.000 0.443 103 L N -0.663 120.587 121.223 0.046 0.000 2.017 103 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 103 L C 2.539 179.336 176.870 -0.123 0.000 1.073 103 L CA 1.176 55.939 54.840 -0.128 0.000 0.745 103 L CB -0.519 41.544 42.059 0.006 0.000 0.894 103 L HN 0.245 nan 8.230 nan 0.000 0.432 104 V N -0.308 119.594 119.914 -0.021 0.000 2.358 104 V HA -0.265 3.848 4.120 -0.013 0.000 0.246 104 V C 2.646 178.753 176.094 0.023 0.000 1.047 104 V CA 1.793 64.109 62.300 0.027 0.000 1.035 104 V CB -0.575 31.285 31.823 0.061 0.000 0.658 104 V HN 0.404 nan 8.190 nan 0.000 0.452 105 R N 0.478 120.974 120.500 -0.007 0.000 2.120 105 R HA -0.117 4.216 4.340 -0.013 0.000 0.234 105 R C 2.013 178.289 176.300 -0.039 0.000 1.123 105 R CA 1.409 57.504 56.100 -0.008 0.000 0.975 105 R CB -0.369 29.932 30.300 0.001 0.000 0.866 105 R HN 0.433 nan 8.270 nan 0.000 0.446 106 Q N -0.681 119.041 119.800 -0.130 0.000 2.403 106 Q HA 0.222 4.555 4.340 -0.013 0.000 0.203 106 Q C 0.673 176.555 176.000 -0.196 0.000 0.932 106 Q CA 0.779 56.461 55.803 -0.202 0.000 0.945 106 Q CB 0.617 29.091 28.738 -0.438 0.000 1.045 106 Q HN 0.575 nan 8.270 nan 0.000 0.511 107 G N 1.065 109.795 108.800 -0.116 0.000 2.147 107 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.244 107 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.244 107 G C 0.582 175.263 174.900 -0.364 0.000 1.005 107 G CA 0.458 45.466 45.100 -0.153 0.000 0.713 107 G HN 0.419 nan 8.290 nan 0.000 0.515 108 L N -0.548 120.493 121.223 -0.304 0.000 2.616 108 L HA 0.620 4.952 4.340 -0.013 0.000 0.229 108 L C 1.277 178.038 176.870 -0.182 0.000 1.110 108 L CA 0.776 55.445 54.840 -0.284 0.000 0.884 108 L CB 0.271 42.143 42.059 -0.311 0.000 1.115 108 L HN 0.572 nan 8.230 nan 0.000 0.481 109 A N -0.137 122.596 122.820 -0.146 0.000 2.549 109 A HA 0.613 4.925 4.320 -0.013 0.000 0.297 109 A C -1.004 176.570 177.584 -0.016 0.000 1.061 109 A CA -0.671 51.327 52.037 -0.066 0.000 0.690 109 A CB 1.352 20.353 19.000 0.001 0.000 1.287 109 A HN -0.017 nan 8.150 nan 0.000 0.402 110 K N 0.765 121.169 120.400 0.006 0.000 2.118 110 K HA 0.528 4.840 4.320 -0.013 0.000 0.267 110 K C -0.430 176.242 176.600 0.119 0.000 0.991 110 K CA -0.674 55.693 56.287 0.133 0.000 0.916 110 K CB 1.715 34.268 32.500 0.090 0.000 1.041 110 K HN 0.433 nan 8.250 nan 0.000 0.455 111 V N 2.247 122.244 119.914 0.138 0.000 2.599 111 V HA 0.226 4.338 4.120 -0.013 0.000 0.300 111 V C 0.204 176.320 176.094 0.037 0.000 1.034 111 V CA 0.454 62.806 62.300 0.086 0.000 1.115 111 V CB 0.348 32.212 31.823 0.067 0.000 0.934 111 V HN 0.956 nan 8.190 nan 0.000 0.485 112 A N 3.778 126.610 122.820 0.020 0.000 2.586 112 A HA 0.709 5.021 4.320 -0.013 0.000 0.290 112 A C -0.712 176.839 177.584 -0.054 0.000 1.086 112 A CA -0.734 51.237 52.037 -0.109 0.000 0.665 112 A CB 0.561 19.469 19.000 -0.153 0.000 1.279 112 A HN 0.960 nan 8.150 nan 0.000 0.423 113 Y N -1.542 118.685 120.300 -0.121 0.000 3.168 113 Y HA -0.187 4.356 4.550 -0.012 0.000 0.207 113 Y C 0.313 175.972 175.900 -0.402 0.000 1.280 113 Y CA 0.591 58.535 58.100 -0.259 0.000 1.235 113 Y CB -1.868 36.595 38.460 0.005 0.000 1.370 113 Y HN 0.454 nan 8.280 nan 0.000 0.537 114 V N 1.315 121.044 119.914 -0.307 0.000 2.370 114 V HA 0.080 4.192 4.120 -0.013 0.000 0.257 114 V C 0.128 176.038 176.094 -0.307 0.000 1.064 114 V CA -0.210 61.979 62.300 -0.186 0.000 0.975 114 V CB -0.503 31.268 31.823 -0.087 0.000 1.067 114 V HN 0.163 nan 8.190 nan 0.000 0.485 115 Y N 3.136 123.485 120.300 0.082 0.000 2.330 115 Y HA 0.357 4.898 4.550 -0.014 0.000 0.336 115 Y C 1.302 177.232 175.900 0.050 0.000 1.036 115 Y CA -1.006 57.131 58.100 0.061 0.000 1.125 115 Y CB 1.450 39.944 38.460 0.057 0.000 1.194 115 Y HN 0.423 nan 8.280 nan 0.000 0.469 116 K N 1.849 122.358 120.400 0.181 0.000 2.281 116 K HA -0.141 4.171 4.320 -0.013 0.000 0.203 116 K C 1.972 178.633 176.600 0.102 0.000 1.046 116 K CA 1.225 57.579 56.287 0.110 0.000 0.938 116 K CB -0.146 32.402 32.500 0.080 0.000 0.737 116 K HN 1.047 nan 8.250 nan 0.000 0.458 117 G N 0.884 109.753 108.800 0.115 0.000 2.422 117 G HA2 -0.165 3.788 3.960 -0.013 0.000 0.218 117 G HA3 -0.165 3.788 3.960 -0.013 0.000 0.218 117 G C 0.790 175.744 174.900 0.089 0.000 1.140 117 G CA 0.510 45.659 45.100 0.081 0.000 0.775 117 G HN 0.181 nan 8.290 nan 0.000 0.545 118 N N 0.835 119.609 118.700 0.124 0.000 2.757 118 N HA 0.123 4.855 4.740 -0.013 0.000 0.296 118 N C -0.317 175.290 175.510 0.162 0.000 1.874 118 N CA -0.321 52.806 53.050 0.129 0.000 0.885 118 N CB 0.771 39.322 38.487 0.108 0.000 1.242 118 N HN 0.428 nan 8.380 nan 0.000 0.488 119 N N -1.502 117.283 118.700 0.141 0.000 2.299 119 N HA 0.060 4.793 4.740 -0.013 0.000 0.246 119 N C 0.646 176.211 175.510 0.093 0.000 1.254 119 N CA -0.260 52.872 53.050 0.137 0.000 0.879 119 N CB -0.080 38.465 38.487 0.096 0.000 1.214 119 N HN -0.199 nan 8.380 nan 0.000 0.510 120 T N 0.137 114.719 114.554 0.046 0.000 2.665 120 T HA -0.150 4.192 4.350 -0.013 0.000 0.268 120 T C 0.594 175.145 174.700 -0.249 0.000 1.035 120 T CA 1.440 63.441 62.100 -0.165 0.000 1.151 120 T CB -0.306 68.361 68.868 -0.335 0.000 0.862 120 T HN 0.455 nan 8.240 nan 0.000 0.438 121 H N 0.538 119.603 119.070 -0.008 0.000 2.537 121 H HA 0.299 4.847 4.556 -0.013 0.000 0.295 121 H C 1.842 177.182 175.328 0.020 0.000 1.054 121 H CA -0.088 55.907 56.048 -0.088 0.000 1.156 121 H CB -0.083 29.471 29.762 -0.347 0.000 1.468 121 H HN 0.578 nan 8.280 nan 0.000 0.551 122 E N 1.403 121.680 120.200 0.130 0.000 2.038 122 E HA -0.209 4.134 4.350 -0.013 0.000 0.195 122 E C 1.415 178.056 176.600 0.070 0.000 1.000 122 E CA 1.208 57.670 56.400 0.102 0.000 0.803 122 E CB 0.313 30.056 29.700 0.072 0.000 0.750 122 E HN 0.492 nan 8.360 nan 0.000 0.448 123 Q N 0.137 119.969 119.800 0.054 0.000 2.096 123 Q HA -0.197 4.136 4.340 -0.013 0.000 0.204 123 Q C 2.419 178.439 176.000 0.034 0.000 0.982 123 Q CA 1.443 57.267 55.803 0.034 0.000 0.850 123 Q CB -0.219 28.537 28.738 0.028 0.000 0.901 123 Q HN 0.301 nan 8.270 nan 0.000 0.422 124 L N 0.625 121.879 121.223 0.050 0.000 2.012 124 L HA -0.212 4.120 4.340 -0.013 0.000 0.210 124 L C 1.961 178.845 176.870 0.023 0.000 1.073 124 L CA 1.706 56.564 54.840 0.031 0.000 0.748 124 L CB -0.304 41.769 42.059 0.023 0.000 0.891 124 L HN 0.206 nan 8.230 nan 0.000 0.431 125 L N -1.209 120.041 121.223 0.046 0.000 2.109 125 L HA -0.120 4.212 4.340 -0.013 0.000 0.207 125 L C 2.745 179.634 176.870 0.031 0.000 1.086 125 L CA 0.901 55.769 54.840 0.047 0.000 0.760 125 L CB -0.545 41.565 42.059 0.086 0.000 0.910 125 L HN 0.251 nan 8.230 nan 0.000 0.437 126 R N 0.270 120.784 120.500 0.023 0.000 2.092 126 R HA -0.177 4.155 4.340 -0.013 0.000 0.231 126 R C 2.275 178.560 176.300 -0.024 0.000 1.119 126 R CA 1.080 57.177 56.100 -0.004 0.000 0.970 126 R CB -0.204 30.091 30.300 -0.008 0.000 0.864 126 R HN 0.299 nan 8.270 nan 0.000 0.440 127 K N 0.872 121.264 120.400 -0.014 0.000 2.032 127 K HA -0.145 4.167 4.320 -0.013 0.000 0.209 127 K C 2.075 178.659 176.600 -0.026 0.000 1.048 127 K CA 1.547 57.821 56.287 -0.022 0.000 0.927 127 K CB -0.124 32.370 32.500 -0.011 0.000 0.712 127 K HN 0.135 nan 8.250 nan 0.000 0.441 128 A N 1.221 124.034 122.820 -0.012 0.000 1.908 128 A HA -0.222 4.090 4.320 -0.013 0.000 0.218 128 A C 2.010 179.587 177.584 -0.011 0.000 1.181 128 A CA 1.831 53.864 52.037 -0.006 0.000 0.627 128 A CB -0.554 18.451 19.000 0.008 0.000 0.818 128 A HN 0.572 nan 8.150 nan 0.000 0.445 129 E N -0.356 119.836 120.200 -0.013 0.000 2.106 129 E HA -0.098 4.244 4.350 -0.013 0.000 0.192 129 E C 2.154 178.643 176.600 -0.185 0.000 0.984 129 E CA 0.836 57.214 56.400 -0.037 0.000 0.806 129 E CB -0.203 29.489 29.700 -0.014 0.000 0.750 129 E HN 0.564 nan 8.360 nan 0.000 0.458 130 A N 0.599 123.324 122.820 -0.159 0.000 1.972 130 A HA -0.221 4.091 4.320 -0.013 0.000 0.219 130 A C 2.056 179.546 177.584 -0.157 0.000 1.169 130 A CA 1.545 53.469 52.037 -0.188 0.000 0.635 130 A CB -0.395 18.529 19.000 -0.127 0.000 0.810 130 A HN 0.200 nan 8.150 nan 0.000 0.446 131 Q N -0.291 119.449 119.800 -0.099 0.000 2.083 131 Q HA 0.078 4.410 4.340 -0.013 0.000 0.198 131 Q C 2.130 178.094 176.000 -0.061 0.000 0.969 131 Q CA 1.876 57.638 55.803 -0.068 0.000 0.838 131 Q CB -0.620 28.096 28.738 -0.037 0.000 0.900 131 Q HN 0.538 nan 8.270 nan 0.000 0.436 132 A N 0.512 123.307 122.820 -0.043 0.000 1.908 132 A HA -0.249 4.063 4.320 -0.013 0.000 0.218 132 A C 1.991 179.569 177.584 -0.010 0.000 1.181 132 A CA 1.875 53.935 52.037 0.038 0.000 0.627 132 A CB -0.468 18.646 19.000 0.189 0.000 0.818 132 A HN 0.367 nan 8.150 nan 0.000 0.445 133 K N -0.445 119.760 120.400 -0.325 0.000 2.026 133 K HA -0.156 4.156 4.320 -0.013 0.000 0.208 133 K C 2.254 178.745 176.600 -0.181 0.000 1.048 133 K CA 1.622 57.628 56.287 -0.467 0.000 0.929 133 K CB -0.173 31.889 32.500 -0.730 0.000 0.713 133 K HN 0.516 nan 8.250 nan 0.000 0.439 134 K N 1.556 121.867 120.400 -0.148 0.000 2.044 134 K HA -0.218 4.095 4.320 -0.013 0.000 0.210 134 K C 1.397 177.972 176.600 -0.041 0.000 1.049 134 K CA 1.849 58.086 56.287 -0.084 0.000 0.927 134 K CB 0.047 32.503 32.500 -0.073 0.000 0.713 134 K HN 0.168 nan 8.250 nan 0.000 0.443 135 E N 0.360 120.544 120.200 -0.026 0.000 2.502 135 E HA -0.028 4.314 4.350 -0.013 0.000 0.194 135 E C -0.409 176.204 176.600 0.021 0.000 1.062 135 E CA 0.038 56.437 56.400 -0.002 0.000 0.867 135 E CB 0.337 30.037 29.700 0.000 0.000 0.888 135 E HN 0.159 nan 8.360 nan 0.000 0.510 136 K N 0.392 120.818 120.400 0.043 0.000 3.096 136 K HA -0.205 4.107 4.320 -0.013 0.000 0.266 136 K C -0.586 176.063 176.600 0.082 0.000 1.043 136 K CA 0.642 56.983 56.287 0.089 0.000 0.758 136 K CB -2.225 30.309 32.500 0.056 0.000 1.260 136 K HN 0.294 nan 8.250 nan 0.000 0.481 137 L N 1.149 122.427 121.223 0.093 0.000 2.331 137 L HA 0.101 4.434 4.340 -0.013 0.000 0.278 137 L C 1.611 178.388 176.870 -0.155 0.000 1.106 137 L CA -0.120 54.715 54.840 -0.008 0.000 0.824 137 L CB 0.434 42.486 42.059 -0.011 0.000 1.142 137 L HN 0.300 nan 8.230 nan 0.000 0.443 138 N N 2.164 120.684 118.700 -0.300 0.000 1.613 138 N HA -0.362 4.370 4.740 -0.013 0.000 0.146 138 N C 1.198 176.068 175.510 -1.067 0.000 0.527 138 N CA 2.409 54.961 53.050 -0.830 0.000 1.174 138 N CB -0.715 37.249 38.487 -0.872 0.000 1.340 138 N HN 0.599 nan 8.380 nan 0.000 0.437 139 I N -0.023 119.851 120.570 -1.160 0.000 2.315 139 I HA -0.222 3.940 4.170 -0.013 0.000 0.251 139 I C 1.571 177.285 176.117 -0.671 0.000 1.125 139 I CA 1.626 62.372 61.300 -0.924 0.000 1.392 139 I CB -0.348 36.964 38.000 -1.148 0.000 1.065 139 I HN 0.409 nan 8.210 nan 0.000 0.424 140 W N -0.205 120.991 121.300 -0.174 0.000 3.330 140 W HA 0.083 4.736 4.660 -0.011 0.000 0.348 140 W C 2.424 178.904 176.519 -0.065 0.000 1.205 140 W CA 0.115 57.404 57.345 -0.094 0.000 1.841 140 W CB -0.209 29.196 29.460 -0.092 0.000 1.084 140 W HN 0.069 nan 8.180 nan 0.000 0.665 141 S N -0.769 114.969 115.700 0.064 0.000 2.461 141 S HA 0.036 4.498 4.470 -0.013 0.000 0.228 141 S C 0.559 175.209 174.600 0.084 0.000 1.005 141 S CA 0.320 58.562 58.200 0.070 0.000 0.942 141 S CB -0.039 63.193 63.200 0.054 0.000 0.776 141 S HN 0.240 nan 8.310 nan 0.000 0.514 142 E N 0.000 120.254 120.200 0.090 0.000 2.725 142 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 142 E CA 0.000 56.446 56.400 0.077 0.000 0.976 142 E CB 0.000 29.742 29.700 0.070 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440