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 2nvt_1_F DATA FIRST_RESID 71 DATA SEQUENCE EKAIPKDQRA TTPYMTKYER ARILGTRALQ ISMNAPVFVD LEGETDPLRI DATA SEQUENCE AMKELAEKKI PLVIRRYLPD GSFEDWSVEE LIVDL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.650 176.600 0.084 0.000 1.382 71 E CA 0.000 56.422 56.400 0.037 0.000 0.976 71 E CB 0.000 29.724 29.700 0.039 0.000 0.812 72 K N 1.591 122.039 120.400 0.080 0.000 2.524 72 K HA 0.492 4.812 4.320 -0.000 0.000 0.210 72 K C 0.719 177.210 176.600 -0.181 0.000 1.340 72 K CA 1.078 57.345 56.287 -0.034 0.000 0.880 72 K CB 0.737 33.220 32.500 -0.029 0.000 1.616 72 K HN 0.642 nan 8.250 nan 0.000 0.457 73 A N 0.681 123.203 122.820 -0.496 0.000 5.654 73 A HA -0.193 4.127 4.320 -0.000 0.000 0.254 73 A C -0.180 176.996 177.584 -0.681 0.000 2.251 73 A CA 0.754 52.159 52.037 -1.053 0.000 0.710 73 A CB -1.396 17.332 19.000 -0.452 0.000 1.019 73 A HN 0.367 nan 8.150 nan 0.000 0.342 74 I N 0.052 120.361 120.570 -0.435 0.000 2.741 74 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 74 I C -2.553 173.455 176.117 -0.181 0.000 1.482 74 I CA -1.289 59.865 61.300 -0.243 0.000 1.050 74 I CB 2.274 40.157 38.000 -0.193 0.000 1.388 74 I HN 0.740 nan 8.210 nan 0.000 0.428 75 P HA -0.024 nan 4.420 nan 0.000 0.267 75 P C 0.232 177.452 177.300 -0.132 0.000 1.195 75 P CA -0.121 62.913 63.100 -0.111 0.000 0.773 75 P CB 0.851 32.501 31.700 -0.083 0.000 0.837 76 K N 0.651 120.970 120.400 -0.135 0.000 2.360 76 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 76 K C -0.217 176.284 176.600 -0.165 0.000 1.046 76 K CA 1.057 57.237 56.287 -0.179 0.000 0.945 76 K CB 0.017 32.423 32.500 -0.157 0.000 0.750 76 K HN 0.491 nan 8.250 nan 0.000 0.464 77 D N 0.755 121.088 120.400 -0.112 0.000 2.229 77 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 77 D C -0.444 175.816 176.300 -0.066 0.000 1.027 77 D CA -0.119 53.833 54.000 -0.081 0.000 0.923 77 D CB 1.128 41.893 40.800 -0.058 0.000 1.174 77 D HN -0.034 nan 8.370 nan 0.000 0.443 78 Q N 0.099 119.875 119.800 -0.040 0.000 2.447 78 Q HA -0.207 4.133 4.340 -0.000 0.000 0.316 78 Q C -0.734 175.256 176.000 -0.018 0.000 1.448 78 Q CA 0.590 56.381 55.803 -0.020 0.000 0.804 78 Q CB -1.071 27.653 28.738 -0.023 0.000 1.107 78 Q HN 0.259 nan 8.270 nan 0.000 0.373 79 R N -0.063 120.437 120.500 -0.000 0.000 2.337 79 R HA 0.544 4.884 4.340 -0.000 0.000 0.319 79 R C 0.853 177.246 176.300 0.155 0.000 0.954 79 R CA 0.380 56.509 56.100 0.048 0.000 0.840 79 R CB 1.103 31.370 30.300 -0.054 0.000 1.164 79 R HN 0.398 nan 8.270 nan 0.000 0.472 80 A N 2.501 125.410 122.820 0.147 0.000 1.872 80 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 80 A C 1.092 178.784 177.584 0.180 0.000 1.187 80 A CA 1.208 53.328 52.037 0.138 0.000 0.614 80 A CB -0.408 18.648 19.000 0.093 0.000 0.826 80 A HN 0.756 nan 8.150 nan 0.000 0.442 81 T N -0.242 114.450 114.554 0.231 0.000 2.934 81 T HA 0.222 4.572 4.350 -0.000 0.000 0.321 81 T C 0.308 175.042 174.700 0.057 0.000 1.080 81 T CA 0.267 62.461 62.100 0.156 0.000 1.132 81 T CB -0.484 68.508 68.868 0.207 0.000 1.039 81 T HN 0.381 nan 8.240 nan 0.000 0.543 82 T N 5.130 119.663 114.554 -0.035 0.000 2.765 82 T HA 0.100 4.450 4.350 -0.000 0.000 0.275 82 T C -1.043 173.504 174.700 -0.255 0.000 1.007 82 T CA -0.603 61.455 62.100 -0.070 0.000 1.175 82 T CB 0.119 68.944 68.868 -0.072 0.000 0.993 82 T HN 0.609 nan 8.240 nan 0.000 0.510 83 P HA 0.022 nan 4.420 nan 0.000 0.245 83 P C -0.061 177.007 177.300 -0.386 0.000 1.212 83 P CA 0.323 63.153 63.100 -0.451 0.000 0.774 83 P CB 0.176 31.891 31.700 0.024 0.000 0.999 84 Y N 0.115 120.225 120.300 -0.316 0.000 2.295 84 Y HA 0.346 4.896 4.550 -0.000 0.000 0.331 84 Y C 1.370 177.114 175.900 -0.261 0.000 1.311 84 Y CA -0.687 57.282 58.100 -0.218 0.000 1.430 84 Y CB 0.346 38.724 38.460 -0.136 0.000 1.339 84 Y HN -0.214 nan 8.280 nan 0.000 0.552 85 M N 2.112 121.694 119.600 -0.030 0.000 2.205 85 M HA 0.300 4.780 4.480 -0.000 0.000 0.344 85 M C -0.409 175.879 176.300 -0.020 0.000 1.085 85 M CA -0.621 54.638 55.300 -0.068 0.000 1.001 85 M CB 0.793 33.357 32.600 -0.061 0.000 1.626 85 M HN 0.842 nan 8.290 nan 0.000 0.442 86 T N 1.703 116.241 114.554 -0.026 0.000 2.868 86 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 86 T C 1.071 175.735 174.700 -0.061 0.000 1.028 86 T CA -0.479 61.611 62.100 -0.017 0.000 1.059 86 T CB 0.929 69.831 68.868 0.057 0.000 0.991 86 T HN 0.877 nan 8.240 nan 0.000 0.531 87 K N 0.991 121.289 120.400 -0.170 0.000 2.015 87 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 87 K C 1.780 178.243 176.600 -0.228 0.000 1.052 87 K CA 2.038 58.162 56.287 -0.272 0.000 0.937 87 K CB -1.187 31.033 32.500 -0.465 0.000 0.719 87 K HN 0.755 nan 8.250 nan 0.000 0.446 88 Y N 1.788 122.083 120.300 -0.008 0.000 2.315 88 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 88 Y C 2.412 178.309 175.900 -0.006 0.000 1.154 88 Y CA 1.346 59.443 58.100 -0.005 0.000 1.229 88 Y CB -0.325 38.133 38.460 -0.003 0.000 0.980 88 Y HN 0.274 nan 8.280 nan 0.000 0.540 89 E N 0.376 120.640 120.200 0.107 0.000 2.008 89 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 89 E C 2.403 179.022 176.600 0.033 0.000 0.986 89 E CA 1.251 57.685 56.400 0.057 0.000 0.807 89 E CB -0.142 29.569 29.700 0.018 0.000 0.766 89 E HN 0.483 nan 8.360 nan 0.000 0.450 90 R N 1.136 121.640 120.500 0.008 0.000 2.080 90 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 90 R C 2.329 178.633 176.300 0.007 0.000 1.137 90 R CA 1.594 57.695 56.100 0.001 0.000 0.943 90 R CB -0.740 29.552 30.300 -0.014 0.000 0.846 90 R HN 0.121 nan 8.270 nan 0.000 0.431 91 A N 1.518 124.339 122.820 0.001 0.000 1.929 91 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 91 A C 2.380 179.982 177.584 0.029 0.000 1.211 91 A CA 2.199 54.243 52.037 0.012 0.000 0.657 91 A CB -0.794 18.217 19.000 0.018 0.000 0.827 91 A HN 0.576 nan 8.150 nan 0.000 0.462 92 R N -1.254 119.272 120.500 0.043 0.000 2.093 92 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 92 R C 1.899 178.218 176.300 0.031 0.000 1.101 92 R CA 1.058 57.182 56.100 0.041 0.000 0.979 92 R CB -0.324 30.006 30.300 0.049 0.000 0.877 92 R HN 0.431 nan 8.270 nan 0.000 0.441 93 I N 1.330 121.917 120.570 0.029 0.000 2.058 93 I HA -0.331 3.839 4.170 -0.000 0.000 0.235 93 I C 2.188 178.320 176.117 0.025 0.000 1.053 93 I CA 1.502 62.818 61.300 0.027 0.000 1.313 93 I CB -0.562 37.452 38.000 0.024 0.000 1.039 93 I HN 0.165 nan 8.210 nan 0.000 0.396 94 L N -0.027 121.208 121.223 0.020 0.000 1.997 94 L HA -0.323 4.017 4.340 -0.000 0.000 0.227 94 L C 2.589 179.470 176.870 0.019 0.000 1.087 94 L CA 2.056 56.907 54.840 0.018 0.000 0.797 94 L CB -1.743 40.323 42.059 0.012 0.000 0.902 94 L HN 0.500 nan 8.230 nan 0.000 0.441 95 G N -1.066 107.745 108.800 0.019 0.000 2.529 95 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 95 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 95 G C 1.500 176.412 174.900 0.020 0.000 1.177 95 G CA 1.577 46.688 45.100 0.019 0.000 0.773 95 G HN 0.392 nan 8.290 nan 0.000 0.573 96 T N 0.336 114.904 114.554 0.023 0.000 2.759 96 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 96 T C 2.420 177.135 174.700 0.025 0.000 1.042 96 T CA 1.539 63.654 62.100 0.024 0.000 1.140 96 T CB -0.104 68.779 68.868 0.026 0.000 0.864 96 T HN 0.221 nan 8.240 nan 0.000 0.455 97 R N 1.693 122.211 120.500 0.029 0.000 2.062 97 R HA 0.183 4.523 4.340 -0.000 0.000 0.231 97 R C 2.460 178.772 176.300 0.021 0.000 1.136 97 R CA 1.553 57.672 56.100 0.032 0.000 0.948 97 R CB -1.102 29.221 30.300 0.039 0.000 0.845 97 R HN 0.326 nan 8.270 nan 0.000 0.430 98 A N 0.955 123.786 122.820 0.017 0.000 2.186 98 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 98 A C 1.952 179.541 177.584 0.007 0.000 1.159 98 A CA 1.162 53.206 52.037 0.010 0.000 0.680 98 A CB -0.600 18.406 19.000 0.010 0.000 0.787 98 A HN 0.357 nan 8.150 nan 0.000 0.467 99 L N -0.598 120.631 121.223 0.010 0.000 2.084 99 L HA -0.088 4.252 4.340 -0.000 0.000 0.202 99 L C 2.370 179.242 176.870 0.004 0.000 1.074 99 L CA 2.169 57.014 54.840 0.008 0.000 0.757 99 L CB -1.264 40.802 42.059 0.011 0.000 0.918 99 L HN 0.540 nan 8.230 nan 0.000 0.444 100 Q N -0.344 119.460 119.800 0.007 0.000 2.224 100 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 100 Q C 2.085 178.077 176.000 -0.013 0.000 0.970 100 Q CA 1.477 57.281 55.803 0.001 0.000 0.865 100 Q CB 0.017 28.761 28.738 0.011 0.000 0.922 100 Q HN 0.524 nan 8.270 nan 0.000 0.445 101 I N 0.521 121.084 120.570 -0.012 0.000 2.277 101 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 101 I C 2.276 178.381 176.117 -0.021 0.000 1.094 101 I CA 1.096 62.382 61.300 -0.024 0.000 1.393 101 I CB -0.341 37.649 38.000 -0.016 0.000 1.078 101 I HN 0.176 nan 8.210 nan 0.000 0.417 102 S N 0.250 115.943 115.700 -0.012 0.000 2.537 102 S HA -0.072 4.398 4.470 -0.000 0.000 0.240 102 S C 1.685 176.278 174.600 -0.012 0.000 0.981 102 S CA 0.896 59.090 58.200 -0.010 0.000 0.948 102 S CB -0.348 62.849 63.200 -0.005 0.000 0.759 102 S HN 0.436 nan 8.310 nan 0.000 0.531 103 M N 0.562 120.154 119.600 -0.014 0.000 2.313 103 M HA 0.336 4.816 4.480 -0.000 0.000 0.273 103 M C 0.100 176.388 176.300 -0.020 0.000 1.049 103 M CA -0.032 55.260 55.300 -0.014 0.000 1.004 103 M CB 0.295 32.889 32.600 -0.009 0.000 1.461 103 M HN 0.231 nan 8.290 nan 0.000 0.514 104 N N -1.030 117.653 118.700 -0.029 0.000 2.993 104 N HA -0.090 4.650 4.740 -0.000 0.000 0.207 104 N C -0.100 175.380 175.510 -0.049 0.000 0.916 104 N CA 0.650 53.678 53.050 -0.037 0.000 1.033 104 N CB -0.873 37.597 38.487 -0.028 0.000 1.028 104 N HN 0.378 nan 8.380 nan 0.000 0.565 105 A N 1.802 124.592 122.820 -0.050 0.000 2.445 105 A HA 0.459 4.779 4.320 -0.000 0.000 0.242 105 A C -1.468 176.041 177.584 -0.125 0.000 1.075 105 A CA -0.457 51.540 52.037 -0.067 0.000 0.777 105 A CB 0.002 18.975 19.000 -0.044 0.000 1.013 105 A HN 0.068 nan 8.150 nan 0.000 0.493 106 P HA 0.260 nan 4.420 nan 0.000 0.271 106 P C -0.742 176.270 177.300 -0.481 0.000 1.233 106 P CA -0.075 62.845 63.100 -0.301 0.000 0.789 106 P CB 0.481 31.982 31.700 -0.330 0.000 0.951 107 V N 1.365 120.995 119.914 -0.474 0.000 2.555 107 V HA 0.281 4.401 4.120 -0.000 0.000 0.302 107 V C 0.422 176.256 176.094 -0.433 0.000 1.038 107 V CA -0.237 61.834 62.300 -0.381 0.000 0.887 107 V CB 1.259 32.982 31.823 -0.167 0.000 0.991 107 V HN 0.433 nan 8.190 nan 0.000 0.434 108 F N 2.967 122.918 119.950 0.002 0.000 2.684 108 F HA 0.509 5.036 4.527 0.000 0.000 0.298 108 F C 0.191 175.992 175.800 0.001 0.000 1.120 108 F CA -0.106 57.895 58.000 0.002 0.000 1.332 108 F CB 1.297 40.298 39.000 0.002 0.000 0.986 108 F HN 0.338 nan 8.300 nan 0.000 0.524 109 V N -0.475 119.512 119.914 0.122 0.000 3.012 109 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 109 V C -0.932 175.186 176.094 0.040 0.000 1.166 109 V CA -0.878 61.470 62.300 0.080 0.000 0.974 109 V CB 1.945 33.807 31.823 0.066 0.000 1.040 109 V HN -0.081 nan 8.190 nan 0.000 0.428 110 D N 5.216 125.637 120.400 0.035 0.000 2.389 110 D HA 0.102 4.742 4.640 -0.000 0.000 0.278 110 D C 0.028 176.335 176.300 0.013 0.000 1.398 110 D CA 0.377 54.388 54.000 0.020 0.000 1.090 110 D CB 0.100 40.912 40.800 0.019 0.000 1.108 110 D HN 0.392 nan 8.370 nan 0.000 0.532 111 L N 2.282 123.508 121.223 0.006 0.000 2.698 111 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 111 L C 0.982 177.853 176.870 0.002 0.000 1.154 111 L CA 0.580 55.422 54.840 0.002 0.000 0.964 111 L CB -0.554 41.501 42.059 -0.006 0.000 1.272 111 L HN 0.090 nan 8.230 nan 0.000 0.483 112 E N 3.027 123.230 120.200 0.004 0.000 1.924 112 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 112 E C 1.249 177.850 176.600 0.002 0.000 1.088 112 E CA 0.431 56.833 56.400 0.004 0.000 0.909 112 E CB 0.388 30.091 29.700 0.005 0.000 1.112 112 E HN 0.845 nan 8.360 nan 0.000 0.425 113 G N 2.943 111.743 108.800 0.000 0.000 3.078 113 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.227 113 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.227 113 G C 0.346 175.245 174.900 -0.002 0.000 1.306 113 G CA -0.135 44.965 45.100 -0.001 0.000 0.841 113 G HN 0.522 nan 8.290 nan 0.000 0.530 114 E N 2.113 122.312 120.200 -0.001 0.000 2.966 114 E HA 0.133 4.483 4.350 -0.000 0.000 0.254 114 E C 1.299 177.897 176.600 -0.004 0.000 0.923 114 E CA 1.483 57.883 56.400 -0.001 0.000 0.960 114 E CB 0.323 30.023 29.700 0.001 0.000 0.901 114 E HN 0.849 nan 8.360 nan 0.000 0.525 115 T N -0.843 113.708 114.554 -0.005 0.000 3.231 115 T HA 0.078 4.428 4.350 -0.000 0.000 0.292 115 T C -0.037 174.658 174.700 -0.007 0.000 1.001 115 T CA -0.627 61.468 62.100 -0.007 0.000 0.920 115 T CB 0.406 69.270 68.868 -0.007 0.000 1.140 115 T HN 0.250 nan 8.240 nan 0.000 0.525 116 D N 2.026 122.423 120.400 -0.005 0.000 2.217 116 D HA 0.275 4.914 4.640 -0.000 0.000 0.243 116 D C -1.620 174.678 176.300 -0.004 0.000 1.054 116 D CA -2.255 51.742 54.000 -0.004 0.000 0.838 116 D CB 2.980 43.779 40.800 -0.002 0.000 1.162 116 D HN -0.124 nan 8.370 nan 0.000 0.472 117 P HA -0.171 nan 4.420 nan 0.000 0.214 117 P C 1.896 179.197 177.300 0.001 0.000 1.163 117 P CA 0.745 63.843 63.100 -0.004 0.000 0.889 117 P CB 0.494 32.192 31.700 -0.004 0.000 0.790 118 L N -0.846 120.378 121.223 0.002 0.000 2.083 118 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 118 L C 2.852 179.725 176.870 0.005 0.000 1.083 118 L CA 1.492 56.335 54.840 0.005 0.000 0.752 118 L CB -0.250 41.811 42.059 0.004 0.000 0.899 118 L HN -0.124 nan 8.230 nan 0.000 0.433 119 R N -0.562 119.940 120.500 0.003 0.000 2.119 119 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 119 R C 2.134 178.437 176.300 0.006 0.000 1.088 119 R CA 1.035 57.138 56.100 0.004 0.000 0.984 119 R CB -0.288 30.013 30.300 0.002 0.000 0.884 119 R HN 0.388 nan 8.270 nan 0.000 0.447 120 I N 1.253 121.826 120.570 0.005 0.000 2.142 120 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 120 I C 2.704 178.831 176.117 0.016 0.000 1.078 120 I CA 1.372 62.677 61.300 0.008 0.000 1.343 120 I CB -0.469 37.532 38.000 0.001 0.000 1.046 120 I HN 0.127 nan 8.210 nan 0.000 0.405 121 A N 0.648 123.478 122.820 0.016 0.000 1.917 121 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 121 A C 2.372 179.969 177.584 0.022 0.000 1.182 121 A CA 1.954 54.005 52.037 0.024 0.000 0.633 121 A CB -0.714 18.298 19.000 0.021 0.000 0.819 121 A HN 0.385 nan 8.150 nan 0.000 0.448 122 M N -1.345 118.264 119.600 0.015 0.000 2.202 122 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 122 M C 2.238 178.546 176.300 0.014 0.000 1.063 122 M CA 2.086 57.392 55.300 0.011 0.000 1.097 122 M CB -0.309 32.295 32.600 0.006 0.000 1.382 122 M HN 0.456 nan 8.290 nan 0.000 0.413 123 K N 0.667 121.077 120.400 0.017 0.000 2.103 123 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 123 K C 1.600 178.217 176.600 0.029 0.000 1.052 123 K CA 1.193 57.492 56.287 0.020 0.000 0.945 123 K CB 0.148 32.659 32.500 0.019 0.000 0.722 123 K HN 0.313 nan 8.250 nan 0.000 0.443 124 E N 0.104 120.327 120.200 0.040 0.000 2.208 124 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 124 E C 1.816 178.441 176.600 0.042 0.000 0.988 124 E CA 0.682 57.117 56.400 0.057 0.000 0.828 124 E CB 0.051 29.802 29.700 0.085 0.000 0.763 124 E HN 0.229 nan 8.360 nan 0.000 0.478 125 L N 0.499 121.740 121.223 0.030 0.000 2.131 125 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 125 L C 2.204 179.081 176.870 0.010 0.000 1.087 125 L CA 1.511 56.362 54.840 0.019 0.000 0.767 125 L CB -0.217 41.851 42.059 0.014 0.000 0.917 125 L HN -0.007 nan 8.230 nan 0.000 0.441 126 A N -0.579 122.247 122.820 0.010 0.000 1.972 126 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 126 A C 2.098 179.685 177.584 0.005 0.000 1.169 126 A CA 1.864 53.904 52.037 0.005 0.000 0.635 126 A CB -0.504 18.500 19.000 0.006 0.000 0.810 126 A HN 0.631 nan 8.150 nan 0.000 0.446 127 E N -1.429 118.778 120.200 0.012 0.000 2.447 127 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 127 E C 0.010 176.612 176.600 0.004 0.000 1.028 127 E CA 0.031 56.437 56.400 0.010 0.000 0.876 127 E CB 0.102 29.814 29.700 0.020 0.000 0.885 127 E HN 0.489 nan 8.360 nan 0.000 0.500 128 K N -0.004 120.398 120.400 0.005 0.000 3.230 128 K HA -0.218 4.102 4.320 -0.000 0.000 0.285 128 K C -0.204 176.388 176.600 -0.014 0.000 1.196 128 K CA 0.542 56.827 56.287 -0.002 0.000 0.838 128 K CB -0.911 31.584 32.500 -0.008 0.000 1.262 128 K HN -0.020 nan 8.250 nan 0.000 0.492 129 K N 0.768 121.166 120.400 -0.004 0.000 2.684 129 K HA 0.252 4.572 4.320 -0.000 0.000 0.215 129 K C -0.096 176.502 176.600 -0.003 0.000 1.073 129 K CA 0.014 56.279 56.287 -0.037 0.000 1.197 129 K CB 0.291 32.784 32.500 -0.012 0.000 0.955 129 K HN 0.216 nan 8.250 nan 0.000 0.473 130 I N 2.794 123.374 120.570 0.017 0.000 2.315 130 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 130 I C -2.035 174.086 176.117 0.007 0.000 1.006 130 I CA -2.212 59.114 61.300 0.043 0.000 1.265 130 I CB 1.150 39.180 38.000 0.049 0.000 1.387 130 I HN -0.085 nan 8.210 nan 0.000 0.475 131 P HA 0.423 nan 4.420 nan 0.000 0.208 131 P C -0.970 176.340 177.300 0.017 0.000 1.863 131 P CA -0.034 63.058 63.100 -0.013 0.000 1.037 131 P CB 0.158 31.838 31.700 -0.033 0.000 1.881 132 L N 0.728 121.964 121.223 0.022 0.000 2.393 132 L HA 0.696 5.036 4.340 -0.000 0.000 0.260 132 L C -0.556 176.336 176.870 0.036 0.000 1.002 132 L CA -1.336 53.522 54.840 0.029 0.000 0.818 132 L CB 2.917 44.997 42.059 0.035 0.000 1.369 132 L HN -0.152 nan 8.230 nan 0.000 0.412 133 V N 3.506 123.441 119.914 0.036 0.000 2.525 133 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 133 V C -0.416 175.706 176.094 0.047 0.000 1.034 133 V CA -0.499 61.832 62.300 0.052 0.000 0.863 133 V CB 1.771 33.617 31.823 0.038 0.000 0.999 133 V HN 0.471 nan 8.190 nan 0.000 0.423 134 I N 5.977 126.597 120.570 0.083 0.000 2.588 134 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 134 I C 0.504 176.648 176.117 0.045 0.000 1.119 134 I CA 0.200 61.536 61.300 0.060 0.000 1.419 134 I CB 0.820 38.875 38.000 0.091 0.000 1.394 134 I HN 0.759 nan 8.210 nan 0.000 0.562 135 R N 6.631 127.079 120.500 -0.087 0.000 2.272 135 R HA 0.365 4.705 4.340 -0.000 0.000 0.323 135 R C -0.672 175.419 176.300 -0.349 0.000 1.002 135 R CA -0.607 55.358 56.100 -0.226 0.000 0.900 135 R CB 0.585 30.599 30.300 -0.477 0.000 1.151 135 R HN 0.536 nan 8.270 nan 0.000 0.507 136 R N 3.840 124.285 120.500 -0.092 0.000 2.267 136 R HA 0.134 4.474 4.340 -0.000 0.000 0.319 136 R C -0.847 175.419 176.300 -0.056 0.000 1.067 136 R CA -0.185 55.883 56.100 -0.053 0.000 0.936 136 R CB 0.717 31.087 30.300 0.117 0.000 1.006 136 R HN 0.516 nan 8.270 nan 0.000 0.452 137 Y N 3.278 123.667 120.300 0.147 0.000 2.327 137 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 137 Y C 0.674 176.650 175.900 0.127 0.000 1.035 137 Y CA -0.688 57.510 58.100 0.163 0.000 1.165 137 Y CB 0.825 39.342 38.460 0.094 0.000 1.181 137 Y HN 0.291 nan 8.280 nan 0.000 0.494 138 L N 5.297 126.699 121.223 0.300 0.000 2.479 138 L HA 0.268 4.608 4.340 -0.000 0.000 0.249 138 L C -1.409 175.554 176.870 0.156 0.000 1.178 138 L CA -1.777 53.172 54.840 0.182 0.000 0.811 138 L CB 0.487 42.629 42.059 0.138 0.000 1.187 138 L HN 0.473 nan 8.230 nan 0.000 0.480 139 P HA -0.064 nan 4.420 nan 0.000 0.227 139 P C 0.537 177.871 177.300 0.057 0.000 1.161 139 P CA 0.465 63.606 63.100 0.069 0.000 0.788 139 P CB -0.008 31.721 31.700 0.048 0.000 0.822 140 D N -0.616 119.821 120.400 0.062 0.000 2.378 140 D HA -0.031 4.609 4.640 -0.000 0.000 0.222 140 D C 1.533 177.869 176.300 0.061 0.000 0.980 140 D CA 1.293 55.323 54.000 0.050 0.000 0.907 140 D CB -0.678 40.146 40.800 0.040 0.000 0.899 140 D HN 0.264 nan 8.370 nan 0.000 0.527 141 G N 0.026 108.882 108.800 0.093 0.000 2.611 141 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.208 141 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.208 141 G C 0.506 175.555 174.900 0.248 0.000 1.201 141 G CA 0.348 45.514 45.100 0.110 0.000 0.739 141 G HN 0.845 nan 8.290 nan 0.000 0.528 142 S N 1.018 116.833 115.700 0.191 0.000 2.587 142 S HA 0.632 5.102 4.470 -0.000 0.000 0.260 142 S C -0.029 174.734 174.600 0.271 0.000 1.353 142 S CA 0.762 59.064 58.200 0.170 0.000 0.995 142 S CB 0.841 64.016 63.200 -0.040 0.000 0.912 142 S HN 1.875 nan 8.310 nan 0.000 0.568 143 F N -2.580 117.447 119.950 0.130 0.000 2.711 143 F HA 0.767 5.294 4.527 0.000 0.000 0.313 143 F C -1.154 174.664 175.800 0.030 0.000 1.141 143 F CA -1.189 56.862 58.000 0.084 0.000 0.941 143 F CB 1.221 40.238 39.000 0.028 0.000 1.349 143 F HN 0.575 nan 8.300 nan 0.000 0.464 144 E N 0.907 121.259 120.200 0.254 0.000 2.234 144 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 144 E C -1.743 174.991 176.600 0.225 0.000 0.877 144 E CA -1.069 55.421 56.400 0.149 0.000 0.758 144 E CB 2.315 32.117 29.700 0.171 0.000 1.170 144 E HN 0.438 nan 8.360 nan 0.000 0.415 145 D N 1.863 122.309 120.400 0.076 0.000 2.225 145 D HA 0.292 4.932 4.640 -0.000 0.000 0.248 145 D C -1.032 175.209 176.300 -0.098 0.000 1.096 145 D CA 0.043 54.082 54.000 0.065 0.000 0.863 145 D CB 0.612 41.444 40.800 0.053 0.000 1.156 145 D HN 0.263 nan 8.370 nan 0.000 0.450 146 W N 1.030 122.336 121.300 0.009 0.000 2.839 146 W HA 0.273 4.933 4.660 -0.000 0.000 0.334 146 W C 0.203 176.718 176.519 -0.007 0.000 1.064 146 W CA -0.840 56.505 57.345 0.001 0.000 1.236 146 W CB 1.117 30.578 29.460 0.002 0.000 1.405 146 W HN 0.200 nan 8.180 nan 0.000 0.478 147 S N 0.292 116.109 115.700 0.195 0.000 2.603 147 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 147 S C 0.431 175.108 174.600 0.128 0.000 1.317 147 S CA -0.697 57.573 58.200 0.116 0.000 1.012 147 S CB 1.431 64.665 63.200 0.056 0.000 0.926 147 S HN 0.377 nan 8.310 nan 0.000 0.539 148 V N 1.755 121.713 119.914 0.074 0.000 3.217 148 V HA -0.056 4.064 4.120 -0.000 0.000 0.264 148 V C 2.146 178.260 176.094 0.034 0.000 1.135 148 V CA 1.472 63.802 62.300 0.050 0.000 1.142 148 V CB -1.258 30.586 31.823 0.034 0.000 0.754 148 V HN 0.906 nan 8.190 nan 0.000 0.484 149 E N 1.091 121.310 120.200 0.033 0.000 2.299 149 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 149 E C 1.744 178.362 176.600 0.029 0.000 0.998 149 E CA 1.042 57.451 56.400 0.015 0.000 0.851 149 E CB 0.120 29.819 29.700 -0.003 0.000 0.795 149 E HN 0.872 nan 8.360 nan 0.000 0.492 150 E N 0.512 120.755 120.200 0.072 0.000 2.562 150 E HA 0.124 4.474 4.350 -0.000 0.000 0.214 150 E C 0.119 176.818 176.600 0.164 0.000 0.979 150 E CA -0.168 56.296 56.400 0.107 0.000 1.002 150 E CB 0.284 30.055 29.700 0.118 0.000 1.048 150 E HN 0.016 nan 8.360 nan 0.000 0.488 151 L N 2.501 123.789 121.223 0.109 0.000 2.276 151 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 151 L C 0.132 176.944 176.870 -0.097 0.000 1.061 151 L CA -0.884 53.956 54.840 0.000 0.000 0.807 151 L CB 1.286 43.322 42.059 -0.038 0.000 1.177 151 L HN 0.181 nan 8.230 nan 0.000 0.429 152 I N 3.887 124.322 120.570 -0.225 0.000 2.752 152 I HA -0.047 4.123 4.170 -0.000 0.000 0.289 152 I C 0.254 176.235 176.117 -0.227 0.000 1.197 152 I CA 0.087 61.194 61.300 -0.321 0.000 1.432 152 I CB 0.511 38.060 38.000 -0.752 0.000 1.359 152 I HN 0.301 nan 8.210 nan 0.000 0.571 153 V N 4.833 124.670 119.914 -0.129 0.000 2.622 153 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 153 V C 0.593 176.677 176.094 -0.016 0.000 1.174 153 V CA -0.386 61.881 62.300 -0.054 0.000 1.391 153 V CB 0.118 31.921 31.823 -0.034 0.000 1.553 153 V HN 0.769 nan 8.190 nan 0.000 0.581 154 D N 2.187 122.602 120.400 0.024 0.000 2.074 154 D HA -0.071 4.569 4.640 -0.000 0.000 0.221 154 D C 1.409 177.756 176.300 0.079 0.000 0.972 154 D CA 1.443 55.502 54.000 0.098 0.000 0.901 154 D CB -0.128 40.838 40.800 0.277 0.000 1.047 154 D HN 0.460 nan 8.370 nan 0.000 0.453 155 L N 0.000 121.289 121.223 0.110 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.860 54.840 0.033 0.000 0.813 155 L CB 0.000 42.064 42.059 0.008 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502