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 2xok_1_T DATA FIRST_RESID 2 DATA SEQUENCE QLVLAAKYIG AGISTIGLLG AGIGIAIVFA ALINGVSRNP SIKDTVFPMA DATA SEQUENCE ILGFALSEAT GLFCLMVSFL LLF 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 175.955 176.000 -0.076 0.000 0.000 2 Q CA 0.000 55.767 55.803 -0.059 0.000 0.000 2 Q CB 0.000 28.712 28.738 -0.042 0.000 0.000 3 L N 1.049 122.238 121.223 -0.056 0.000 2.209 3 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 3 L C 2.023 178.861 176.870 -0.053 0.000 1.094 3 L CA 0.719 55.526 54.840 -0.055 0.000 0.790 3 L CB 0.211 42.249 42.059 -0.035 0.000 0.932 3 L HN 0.165 nan 8.230 nan 0.000 0.447 4 V N 0.027 119.917 119.914 -0.041 0.000 2.490 4 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 4 V C 2.274 178.348 176.094 -0.033 0.000 1.061 4 V CA 1.458 63.744 62.300 -0.024 0.000 1.064 4 V CB -0.284 31.532 31.823 -0.011 0.000 0.670 4 V HN 0.356 nan 8.190 nan 0.000 0.461 5 L N -0.326 120.849 121.223 -0.080 0.000 2.131 5 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 5 L C 2.640 179.304 176.870 -0.343 0.000 1.087 5 L CA 1.250 55.995 54.840 -0.158 0.000 0.767 5 L CB -0.531 41.413 42.059 -0.192 0.000 0.917 5 L HN 0.331 nan 8.230 nan 0.000 0.441 6 A N -0.171 122.487 122.820 -0.269 0.000 1.855 6 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 6 A C 2.345 179.867 177.584 -0.104 0.000 1.191 6 A CA 1.646 53.531 52.037 -0.253 0.000 0.613 6 A CB -0.768 18.140 19.000 -0.154 0.000 0.829 6 A HN 0.383 nan 8.150 nan 0.000 0.442 7 A N -0.972 121.821 122.820 -0.046 0.000 2.168 7 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 7 A C 1.968 179.582 177.584 0.051 0.000 1.152 7 A CA 1.487 53.528 52.037 0.006 0.000 0.716 7 A CB -0.357 18.643 19.000 -0.000 0.000 0.794 7 A HN 0.539 nan 8.150 nan 0.000 0.465 8 K N -1.295 119.154 120.400 0.081 0.000 2.155 8 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 8 K C 1.361 178.124 176.600 0.271 0.000 1.052 8 K CA 1.249 57.634 56.287 0.163 0.000 0.948 8 K CB -0.196 32.422 32.500 0.197 0.000 0.728 8 K HN 0.719 nan 8.250 nan 0.000 0.448 9 Y N -0.271 120.015 120.300 -0.024 0.000 2.314 9 Y HA -0.029 4.521 4.550 -0.000 0.000 0.294 9 Y C 2.083 177.966 175.900 -0.029 0.000 1.119 9 Y CA 0.100 58.181 58.100 -0.032 0.000 1.179 9 Y CB 0.193 38.636 38.460 -0.029 0.000 1.025 9 Y HN -0.042 nan 8.280 nan 0.000 0.541 10 I N -0.229 120.429 120.570 0.147 0.000 2.252 10 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 10 I C 2.632 178.777 176.117 0.045 0.000 1.102 10 I CA 1.430 62.772 61.300 0.070 0.000 1.385 10 I CB -0.681 37.346 38.000 0.045 0.000 1.064 10 I HN 0.245 nan 8.210 nan 0.000 0.414 11 G N 0.376 109.206 108.800 0.050 0.000 2.450 11 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 11 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 11 G C 1.779 176.690 174.900 0.018 0.000 1.130 11 G CA 0.829 45.949 45.100 0.033 0.000 0.760 11 G HN 0.500 nan 8.290 nan 0.000 0.557 12 A N 0.504 123.328 122.820 0.007 0.000 1.970 12 A HA 0.310 4.629 4.320 -0.000 0.000 0.216 12 A C 2.599 180.155 177.584 -0.046 0.000 1.170 12 A CA 1.733 53.745 52.037 -0.043 0.000 0.645 12 A CB -0.576 18.357 19.000 -0.112 0.000 0.816 12 A HN 0.435 nan 8.150 nan 0.000 0.447 13 G N -0.217 108.569 108.800 -0.025 0.000 2.408 13 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 13 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 13 G C 1.348 176.246 174.900 -0.004 0.000 1.156 13 G CA 0.851 45.940 45.100 -0.019 0.000 0.793 13 G HN 0.360 nan 8.290 nan 0.000 0.535 14 I N 1.738 122.311 120.570 0.005 0.000 2.493 14 I HA -0.078 4.092 4.170 -0.000 0.000 0.254 14 I C 2.525 178.649 176.117 0.012 0.000 1.160 14 I CA 0.857 62.163 61.300 0.010 0.000 1.445 14 I CB -0.643 37.364 38.000 0.013 0.000 1.086 14 I HN 0.091 nan 8.210 nan 0.000 0.433 15 S N 0.777 116.484 115.700 0.011 0.000 2.447 15 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 15 S C 1.909 176.524 174.600 0.025 0.000 1.006 15 S CA 1.581 59.793 58.200 0.020 0.000 0.957 15 S CB -0.309 62.905 63.200 0.023 0.000 0.773 15 S HN 0.559 nan 8.310 nan 0.000 0.507 16 T N 1.319 115.881 114.554 0.015 0.000 3.055 16 T HA 0.129 4.479 4.350 -0.000 0.000 0.265 16 T C 1.515 176.228 174.700 0.023 0.000 1.111 16 T CA 0.440 62.551 62.100 0.019 0.000 1.118 16 T CB -0.350 68.522 68.868 0.005 0.000 0.909 16 T HN 0.248 nan 8.240 nan 0.000 0.501 17 I N 2.255 122.837 120.570 0.019 0.000 2.493 17 I HA 0.039 4.209 4.170 -0.000 0.000 0.254 17 I C 2.679 178.811 176.117 0.024 0.000 1.160 17 I CA 0.791 62.102 61.300 0.020 0.000 1.445 17 I CB -0.739 37.270 38.000 0.016 0.000 1.086 17 I HN 0.334 nan 8.210 nan 0.000 0.433 18 G N 0.223 109.039 108.800 0.028 0.000 2.470 18 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 18 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 18 G C 1.665 176.587 174.900 0.037 0.000 1.121 18 G CA 0.343 45.463 45.100 0.033 0.000 0.766 18 G HN 0.348 nan 8.290 nan 0.000 0.553 19 L N -0.167 121.079 121.223 0.038 0.000 2.275 19 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 19 L C 2.627 179.519 176.870 0.037 0.000 1.119 19 L CA 0.088 54.952 54.840 0.040 0.000 0.790 19 L CB -0.217 41.868 42.059 0.043 0.000 0.919 19 L HN 0.224 nan 8.230 nan 0.000 0.443 20 L N -0.190 121.052 121.223 0.032 0.000 2.079 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 20 L C 2.356 179.246 176.870 0.033 0.000 1.081 20 L CA 1.687 56.546 54.840 0.030 0.000 0.752 20 L CB -0.463 41.611 42.059 0.025 0.000 0.896 20 L HN 0.271 nan 8.230 nan 0.000 0.433 21 G N -1.333 107.487 108.800 0.033 0.000 2.394 21 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 21 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 21 G C 1.584 176.508 174.900 0.041 0.000 1.176 21 G CA 0.583 45.703 45.100 0.034 0.000 0.786 21 G HN 0.541 nan 8.290 nan 0.000 0.533 22 A N 0.713 123.558 122.820 0.041 0.000 1.968 22 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 22 A C 2.614 180.237 177.584 0.064 0.000 1.169 22 A CA 1.858 53.921 52.037 0.044 0.000 0.638 22 A CB -0.779 18.241 19.000 0.033 0.000 0.812 22 A HN 0.464 nan 8.150 nan 0.000 0.446 23 G N 0.086 108.922 108.800 0.059 0.000 2.404 23 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 23 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 23 G C 1.506 176.447 174.900 0.068 0.000 1.174 23 G CA 1.091 46.229 45.100 0.063 0.000 0.780 23 G HN 0.451 nan 8.290 nan 0.000 0.537 24 I N 1.255 121.860 120.570 0.059 0.000 2.353 24 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 24 I C 3.062 179.226 176.117 0.077 0.000 1.119 24 I CA 0.766 62.102 61.300 0.060 0.000 1.417 24 I CB -0.368 37.659 38.000 0.046 0.000 1.078 24 I HN 0.242 nan 8.210 nan 0.000 0.421 25 G N 1.831 110.677 108.800 0.077 0.000 2.491 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G C 1.545 176.527 174.900 0.137 0.000 1.180 25 G CA 0.759 45.912 45.100 0.087 0.000 0.774 25 G HN 0.181 nan 8.290 nan 0.000 0.562 26 I N 2.089 122.767 120.570 0.179 0.000 2.163 26 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 26 I C 3.325 179.626 176.117 0.306 0.000 1.085 26 I CA 1.185 62.667 61.300 0.304 0.000 1.347 26 I CB -1.617 36.581 38.000 0.329 0.000 1.044 26 I HN 0.274 nan 8.210 nan 0.000 0.408 27 A N 1.364 124.299 122.820 0.192 0.000 1.892 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 27 A C 2.421 180.107 177.584 0.171 0.000 1.188 27 A CA 1.958 54.091 52.037 0.160 0.000 0.631 27 A CB -0.991 18.066 19.000 0.094 0.000 0.822 27 A HN 0.414 nan 8.150 nan 0.000 0.447 28 I N -0.413 120.238 120.570 0.134 0.000 2.163 28 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 28 I C 2.374 178.557 176.117 0.110 0.000 1.085 28 I CA 1.548 62.910 61.300 0.103 0.000 1.347 28 I CB -0.430 37.616 38.000 0.077 0.000 1.044 28 I HN 0.198 nan 8.210 nan 0.000 0.408 29 V N 0.217 120.212 119.914 0.134 0.000 2.295 29 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 29 V C 2.228 178.355 176.094 0.055 0.000 1.049 29 V CA 1.954 64.303 62.300 0.082 0.000 1.024 29 V CB -0.764 31.107 31.823 0.080 0.000 0.648 29 V HN 0.237 nan 8.190 nan 0.000 0.447 30 F N 0.590 120.596 119.950 0.092 0.000 2.234 30 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 30 F C 2.392 178.217 175.800 0.042 0.000 1.087 30 F CA 1.163 59.209 58.000 0.078 0.000 1.340 30 F CB -0.554 38.488 39.000 0.070 0.000 1.031 30 F HN 0.067 nan 8.300 nan 0.000 0.500 31 A N -0.030 122.913 122.820 0.205 0.000 1.858 31 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 31 A C 2.355 179.980 177.584 0.068 0.000 1.190 31 A CA 1.755 53.861 52.037 0.116 0.000 0.617 31 A CB -1.297 17.758 19.000 0.091 0.000 0.827 31 A HN 0.286 nan 8.150 nan 0.000 0.443 32 A N -0.707 122.145 122.820 0.053 0.000 2.066 32 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 32 A C 2.063 179.648 177.584 0.001 0.000 1.157 32 A CA 1.241 53.292 52.037 0.023 0.000 0.670 32 A CB -0.413 18.599 19.000 0.020 0.000 0.804 32 A HN 0.541 nan 8.150 nan 0.000 0.453 33 L N 0.621 121.838 121.223 -0.011 0.000 2.072 33 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 33 L C 2.295 179.136 176.870 -0.048 0.000 1.079 33 L CA 2.313 57.120 54.840 -0.055 0.000 0.752 33 L CB -0.523 41.453 42.059 -0.137 0.000 0.906 33 L HN 0.635 nan 8.230 nan 0.000 0.436 34 I N -2.933 117.634 120.570 -0.005 0.000 2.500 34 I HA -0.140 4.030 4.170 -0.000 0.000 0.252 34 I C 1.987 178.098 176.117 -0.011 0.000 1.142 34 I CA 0.846 62.141 61.300 -0.010 0.000 1.451 34 I CB -0.718 37.295 38.000 0.022 0.000 1.093 34 I HN 0.184 nan 8.210 nan 0.000 0.430 35 N N 2.144 120.844 118.700 0.000 0.000 2.216 35 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 35 N C 2.009 177.514 175.510 -0.009 0.000 1.017 35 N CA 1.670 54.719 53.050 -0.001 0.000 0.861 35 N CB -0.413 38.078 38.487 0.007 0.000 0.986 35 N HN 0.552 nan 8.380 nan 0.000 0.428 36 G N -0.067 108.724 108.800 -0.014 0.000 2.443 36 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 36 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 36 G C 1.418 176.302 174.900 -0.026 0.000 1.131 36 G CA 0.456 45.546 45.100 -0.018 0.000 0.775 36 G HN 0.213 nan 8.290 nan 0.000 0.547 37 V N 1.169 121.060 119.914 -0.038 0.000 3.506 37 V HA -0.008 4.112 4.120 -0.000 0.000 0.263 37 V C 2.268 178.340 176.094 -0.036 0.000 1.203 37 V CA 1.253 63.524 62.300 -0.048 0.000 1.133 37 V CB 0.348 32.122 31.823 -0.081 0.000 0.802 37 V HN 0.295 nan 8.190 nan 0.000 0.459 38 S N 0.508 116.192 115.700 -0.026 0.000 2.660 38 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 38 S C 1.669 176.260 174.600 -0.016 0.000 0.966 38 S CA 0.614 58.803 58.200 -0.019 0.000 0.940 38 S CB -0.143 63.049 63.200 -0.013 0.000 0.773 38 S HN 0.621 nan 8.310 nan 0.000 0.535 39 R N 0.079 120.569 120.500 -0.017 0.000 2.507 39 R HA 0.266 4.606 4.340 -0.000 0.000 0.230 39 R C 0.069 176.360 176.300 -0.015 0.000 0.897 39 R CA -0.234 55.858 56.100 -0.013 0.000 1.006 39 R CB 0.204 30.498 30.300 -0.011 0.000 1.341 39 R HN 0.101 nan 8.270 nan 0.000 0.604 40 N N -0.053 118.635 118.700 -0.020 0.000 6.260 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.382 40 N C -2.343 173.157 175.510 -0.015 0.000 0.928 40 N CA 1.239 54.277 53.050 -0.021 0.000 1.195 40 N CB -0.836 37.640 38.487 -0.019 0.000 0.819 40 N HN 0.067 nan 8.380 nan 0.000 0.400 41 P HA 0.192 nan 4.420 nan 0.000 0.263 41 P C -0.403 176.888 177.300 -0.015 0.000 1.448 41 P CA 0.328 63.419 63.100 -0.014 0.000 0.983 41 P CB -0.315 31.379 31.700 -0.010 0.000 1.481 42 S N -0.498 115.192 115.700 -0.016 0.000 2.979 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.210 42 S C 1.088 175.675 174.600 -0.022 0.000 1.364 42 S CA -0.634 57.559 58.200 -0.012 0.000 1.208 42 S CB -0.709 62.489 63.200 -0.004 0.000 1.167 42 S HN -0.081 nan 8.310 nan 0.000 0.519 43 I N 1.308 121.856 120.570 -0.037 0.000 2.113 43 I HA 0.113 4.283 4.170 -0.000 0.000 0.238 43 I C 0.773 176.862 176.117 -0.046 0.000 1.070 43 I CA 1.539 62.797 61.300 -0.070 0.000 1.332 43 I CB -0.115 37.838 38.000 -0.078 0.000 1.044 43 I HN 0.380 nan 8.210 nan 0.000 0.402 44 K N 1.692 122.089 120.400 -0.005 0.000 2.248 44 K HA 0.318 4.638 4.320 -0.000 0.000 0.281 44 K C -0.884 175.743 176.600 0.044 0.000 1.054 44 K CA -0.127 56.185 56.287 0.042 0.000 0.903 44 K CB 0.130 32.653 32.500 0.039 0.000 1.077 44 K HN 0.411 nan 8.250 nan 0.000 0.474 45 D N 2.714 123.157 120.400 0.071 0.000 10.699 45 D HA -0.172 4.468 4.640 -0.000 0.000 0.332 45 D C -0.125 176.200 176.300 0.042 0.000 3.140 45 D CA 1.459 55.490 54.000 0.053 0.000 2.729 45 D CB -0.440 40.379 40.800 0.033 0.000 1.225 45 D HN 0.772 nan 8.370 nan 0.000 0.945 46 T N -0.119 114.457 114.554 0.037 0.000 13.132 46 T HA -0.349 4.001 4.350 -0.000 0.000 0.419 46 T C 1.504 176.227 174.700 0.039 0.000 1.442 46 T CA 2.219 64.336 62.100 0.028 0.000 2.366 46 T CB -1.508 67.370 68.868 0.016 0.000 2.813 46 T HN 0.539 nan 8.240 nan 0.000 0.650 47 V N 0.845 120.783 119.914 0.040 0.000 2.237 47 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 47 V C 1.989 178.158 176.094 0.125 0.000 1.046 47 V CA 2.733 65.056 62.300 0.038 0.000 1.007 47 V CB -0.540 31.273 31.823 -0.017 0.000 0.638 47 V HN 0.511 nan 8.190 nan 0.000 0.445 48 F N 0.717 120.634 119.950 -0.056 0.000 2.234 48 F HA 0.117 4.644 4.527 0.000 0.000 0.296 48 F C -0.254 175.512 175.800 -0.057 0.000 1.089 48 F CA 0.350 58.306 58.000 -0.072 0.000 1.343 48 F CB -1.976 36.995 39.000 -0.048 0.000 1.040 48 F HN 0.271 nan 8.300 nan 0.000 0.498 49 P HA -0.183 nan 4.420 nan 0.000 0.218 49 P C 1.892 179.190 177.300 -0.004 0.000 1.146 49 P CA 1.833 64.938 63.100 0.008 0.000 0.813 49 P CB -0.185 31.529 31.700 0.023 0.000 0.778 50 M N -2.094 117.517 119.600 0.018 0.000 2.394 50 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 50 M C 2.083 178.378 176.300 -0.008 0.000 1.098 50 M CA 1.192 56.495 55.300 0.005 0.000 1.149 50 M CB -0.499 32.107 32.600 0.011 0.000 1.369 50 M HN -0.105 nan 8.290 nan 0.000 0.450 51 A N 1.181 124.001 122.820 -0.001 0.000 1.854 51 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 51 A C 2.009 179.522 177.584 -0.119 0.000 1.192 51 A CA 1.263 53.265 52.037 -0.060 0.000 0.611 51 A CB -0.803 18.207 19.000 0.018 0.000 0.832 51 A HN 0.410 nan 8.150 nan 0.000 0.442 52 I N -0.434 120.011 120.570 -0.207 0.000 2.361 52 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 52 I C 2.416 178.553 176.117 0.033 0.000 1.133 52 I CA 0.958 62.166 61.300 -0.152 0.000 1.413 52 I CB -0.260 37.515 38.000 -0.376 0.000 1.073 52 I HN 0.349 nan 8.210 nan 0.000 0.424 53 L N 0.742 121.953 121.223 -0.019 0.000 2.141 53 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 53 L C 2.418 179.291 176.870 0.005 0.000 1.094 53 L CA 1.612 56.449 54.840 -0.004 0.000 0.763 53 L CB -0.485 41.565 42.059 -0.015 0.000 0.908 53 L HN 0.257 nan 8.230 nan 0.000 0.437 54 G N -0.756 108.053 108.800 0.016 0.000 2.403 54 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 54 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 54 G C 1.408 176.347 174.900 0.065 0.000 1.154 54 G CA 0.671 45.786 45.100 0.026 0.000 0.784 54 G HN 0.480 nan 8.290 nan 0.000 0.538 55 F N 2.549 122.491 119.950 -0.013 0.000 2.134 55 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 55 F C 2.659 178.480 175.800 0.036 0.000 1.097 55 F CA 1.366 59.402 58.000 0.060 0.000 1.264 55 F CB -0.346 38.741 39.000 0.146 0.000 1.001 55 F HN 0.214 nan 8.300 nan 0.000 0.479 56 A N 1.206 123.845 122.820 -0.301 0.000 1.877 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 56 A C 2.277 179.685 177.584 -0.292 0.000 1.186 56 A CA 1.882 53.679 52.037 -0.400 0.000 0.620 56 A CB -1.317 17.608 19.000 -0.125 0.000 0.822 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 L N -0.828 120.304 121.223 -0.152 0.000 2.362 57 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 57 L C 2.532 179.351 176.870 -0.086 0.000 1.134 57 L CA 1.225 56.011 54.840 -0.090 0.000 0.807 57 L CB -0.188 41.847 42.059 -0.040 0.000 0.927 57 L HN 0.433 nan 8.230 nan 0.000 0.447 58 S N -1.224 114.403 115.700 -0.122 0.000 2.497 58 S HA -0.015 4.455 4.470 -0.000 0.000 0.218 58 S C 1.697 176.222 174.600 -0.125 0.000 1.023 58 S CA 0.048 58.203 58.200 -0.076 0.000 0.913 58 S CB 0.204 63.401 63.200 -0.006 0.000 0.800 58 S HN 0.323 nan 8.310 nan 0.000 0.505 59 E N 0.479 120.499 120.200 -0.300 0.000 2.474 59 E HA 0.191 4.541 4.350 -0.000 0.000 0.194 59 E C 1.590 178.063 176.600 -0.212 0.000 1.041 59 E CA 0.315 56.536 56.400 -0.299 0.000 0.874 59 E CB 0.151 29.495 29.700 -0.594 0.000 0.914 59 E HN 0.525 nan 8.360 nan 0.000 0.498 60 A N 0.202 122.912 122.820 -0.184 0.000 2.119 60 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 60 A C 2.167 179.755 177.584 0.006 0.000 1.153 60 A CA 1.180 53.143 52.037 -0.123 0.000 0.692 60 A CB -0.330 18.619 19.000 -0.086 0.000 0.799 60 A HN 0.146 nan 8.150 nan 0.000 0.458 61 T N -0.266 114.299 114.554 0.018 0.000 2.737 61 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 61 T C 2.014 176.756 174.700 0.069 0.000 1.038 61 T CA 1.437 63.579 62.100 0.071 0.000 1.144 61 T CB -0.549 68.342 68.868 0.039 0.000 0.866 61 T HN 0.541 nan 8.240 nan 0.000 0.434 62 G N 0.994 109.803 108.800 0.016 0.000 2.422 62 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 62 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 62 G C 1.490 176.397 174.900 0.013 0.000 1.140 62 G CA 0.342 45.455 45.100 0.021 0.000 0.775 62 G HN 0.421 nan 8.290 nan 0.000 0.545 63 L N -1.055 120.140 121.223 -0.046 0.000 2.131 63 L HA 0.199 4.539 4.340 -0.000 0.000 0.206 63 L C 2.444 179.272 176.870 -0.070 0.000 1.087 63 L CA 0.483 55.259 54.840 -0.107 0.000 0.767 63 L CB -0.230 41.697 42.059 -0.220 0.000 0.917 63 L HN 0.174 nan 8.230 nan 0.000 0.441 64 F N -1.864 118.074 119.950 -0.019 0.000 2.661 64 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 64 F C 2.318 178.123 175.800 0.009 0.000 1.137 64 F CA -0.000 57.996 58.000 -0.007 0.000 1.454 64 F CB 0.156 39.148 39.000 -0.013 0.000 1.103 64 F HN 0.179 nan 8.300 nan 0.000 0.577 65 C N -0.767 118.647 119.300 0.190 0.000 2.513 65 C HA 0.090 4.550 4.460 -0.000 0.000 0.292 65 C C 2.485 177.550 174.990 0.125 0.000 1.359 65 C CA 0.039 59.135 59.018 0.130 0.000 1.778 65 C CB -0.761 27.035 27.740 0.094 0.000 2.180 65 C HN 0.439 nan 8.230 nan 0.000 0.509 66 L N 0.434 121.733 121.223 0.126 0.000 2.291 66 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 66 L C 2.189 179.205 176.870 0.242 0.000 1.120 66 L CA 1.481 56.434 54.840 0.189 0.000 0.799 66 L CB -0.504 41.644 42.059 0.148 0.000 0.925 66 L HN 0.327 nan 8.230 nan 0.000 0.446 67 M N -1.979 117.715 119.600 0.157 0.000 2.132 67 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 67 M C 1.899 178.302 176.300 0.171 0.000 1.065 67 M CA 1.526 56.918 55.300 0.152 0.000 1.122 67 M CB 0.019 32.711 32.600 0.153 0.000 1.365 67 M HN 0.114 nan 8.290 nan 0.000 0.411 68 V N -0.291 119.712 119.914 0.148 0.000 2.515 68 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 68 V C 2.422 178.570 176.094 0.089 0.000 1.058 68 V CA 1.821 64.184 62.300 0.105 0.000 1.064 68 V CB -1.035 30.835 31.823 0.078 0.000 0.675 68 V HN 0.683 nan 8.190 nan 0.000 0.461 69 S N -0.166 115.595 115.700 0.102 0.000 2.371 69 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 69 S C 1.910 176.499 174.600 -0.019 0.000 1.029 69 S CA 1.108 59.325 58.200 0.029 0.000 0.978 69 S CB -0.702 62.504 63.200 0.010 0.000 0.833 69 S HN 0.429 nan 8.310 nan 0.000 0.466 70 F N 0.991 120.941 119.950 -0.001 0.000 2.407 70 F HA 0.262 4.789 4.527 -0.000 0.000 0.299 70 F C 1.999 177.799 175.800 -0.000 0.000 1.097 70 F CA 0.341 58.337 58.000 -0.008 0.000 1.422 70 F CB -0.245 38.751 39.000 -0.006 0.000 1.067 70 F HN 0.220 nan 8.300 nan 0.000 0.539 71 L N -0.511 120.815 121.223 0.171 0.000 2.109 71 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 71 L C 1.608 178.516 176.870 0.064 0.000 1.086 71 L CA 1.534 56.438 54.840 0.107 0.000 0.760 71 L CB -0.342 41.773 42.059 0.092 0.000 0.910 71 L HN 0.059 nan 8.230 nan 0.000 0.437 72 L N -0.904 120.343 121.223 0.040 0.000 2.629 72 L HA 0.133 4.473 4.340 -0.000 0.000 0.230 72 L C -0.099 176.758 176.870 -0.021 0.000 1.151 72 L CA 0.074 54.927 54.840 0.022 0.000 0.924 72 L CB 0.119 42.192 42.059 0.024 0.000 1.137 72 L HN 0.070 nan 8.230 nan 0.000 0.457 73 L N 0.618 121.803 121.223 -0.063 0.000 2.534 73 L HA 0.609 4.949 4.340 -0.000 0.000 0.259 73 L C -0.932 175.884 176.870 -0.091 0.000 1.108 73 L CA -0.278 54.469 54.840 -0.155 0.000 0.905 73 L CB 0.979 42.841 42.059 -0.329 0.000 1.138 73 L HN 0.018 nan 8.230 nan 0.000 0.475 74 F N 0.000 119.937 119.950 -0.022 0.000 2.286 74 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 74 F CA 0.000 nan 58.000 nan 0.000 1.383 74 F CB 0.000 nan 39.000 nan 0.000 1.145 74 F HN 0.000 nan 8.300 nan 0.000 0.574