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 2nvq_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 0.000 176.677 176.600 0.128 0.000 1.382 71 E CA 0.000 56.422 56.400 0.037 0.000 0.976 71 E CB 0.000 29.722 29.700 0.036 0.000 0.812 72 K N 2.025 122.489 120.400 0.108 0.000 1.965 72 K HA 0.177 4.497 4.320 -0.000 0.000 0.214 72 K C 0.672 177.100 176.600 -0.287 0.000 1.042 72 K CA 1.855 58.093 56.287 -0.082 0.000 0.950 72 K CB -0.040 32.411 32.500 -0.083 0.000 0.733 72 K HN 0.681 nan 8.250 nan 0.000 0.441 73 A N -0.533 121.784 122.820 -0.838 0.000 6.474 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.222 73 A C -0.398 176.869 177.584 -0.529 0.000 2.357 73 A CA 0.459 51.941 52.037 -0.924 0.000 0.689 73 A CB -1.159 17.650 19.000 -0.319 0.000 0.859 73 A HN 0.400 nan 8.150 nan 0.000 0.354 74 I N 0.228 120.595 120.570 -0.337 0.000 2.715 74 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 74 I C -2.405 173.622 176.117 -0.151 0.000 1.371 74 I CA -1.300 59.880 61.300 -0.200 0.000 1.056 74 I CB 2.342 40.244 38.000 -0.162 0.000 1.339 74 I HN 0.764 nan 8.210 nan 0.000 0.425 75 P HA -0.002 nan 4.420 nan 0.000 0.268 75 P C 0.377 177.596 177.300 -0.134 0.000 1.208 75 P CA -0.255 62.781 63.100 -0.107 0.000 0.777 75 P CB 0.914 32.565 31.700 -0.082 0.000 0.875 76 K N 0.936 121.247 120.400 -0.148 0.000 2.286 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 76 K C -0.437 176.049 176.600 -0.190 0.000 1.045 76 K CA 1.302 57.462 56.287 -0.211 0.000 0.935 76 K CB -0.272 32.112 32.500 -0.194 0.000 0.737 76 K HN 0.458 nan 8.250 nan 0.000 0.460 77 D N 0.828 121.154 120.400 -0.124 0.000 2.253 77 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 77 D C -0.370 175.888 176.300 -0.071 0.000 1.049 77 D CA -0.040 53.908 54.000 -0.088 0.000 0.929 77 D CB 0.959 41.721 40.800 -0.063 0.000 1.176 77 D HN -0.005 nan 8.370 nan 0.000 0.437 78 Q N -0.037 119.737 119.800 -0.043 0.000 2.464 78 Q HA -0.235 4.105 4.340 -0.000 0.000 0.304 78 Q C -0.827 175.165 176.000 -0.013 0.000 1.401 78 Q CA 0.678 56.469 55.803 -0.020 0.000 0.806 78 Q CB -1.139 27.586 28.738 -0.022 0.000 1.134 78 Q HN 0.318 nan 8.270 nan 0.000 0.411 79 R N -0.256 120.241 120.500 -0.005 0.000 2.387 79 R HA 0.640 4.980 4.340 -0.000 0.000 0.314 79 R C 0.516 176.914 176.300 0.164 0.000 0.958 79 R CA 0.291 56.423 56.100 0.054 0.000 0.846 79 R CB 1.207 31.473 30.300 -0.057 0.000 1.147 79 R HN 0.275 nan 8.270 nan 0.000 0.447 80 A N 1.739 124.667 122.820 0.180 0.000 2.390 80 A HA 0.059 4.379 4.320 -0.000 0.000 0.232 80 A C 0.823 178.509 177.584 0.169 0.000 1.233 80 A CA -0.034 52.094 52.037 0.151 0.000 0.907 80 A CB 0.314 19.370 19.000 0.093 0.000 0.967 80 A HN 0.722 nan 8.150 nan 0.000 0.512 81 T N -0.968 113.732 114.554 0.243 0.000 2.882 81 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 81 T C 0.329 175.047 174.700 0.030 0.000 1.014 81 T CA 0.054 62.229 62.100 0.124 0.000 1.049 81 T CB 0.294 69.228 68.868 0.109 0.000 1.001 81 T HN 0.208 nan 8.240 nan 0.000 0.525 82 T N 3.587 118.089 114.554 -0.087 0.000 2.905 82 T HA 0.130 4.480 4.350 -0.000 0.000 0.299 82 T C -1.185 173.313 174.700 -0.337 0.000 1.024 82 T CA -0.900 61.144 62.100 -0.093 0.000 1.151 82 T CB 0.141 68.962 68.868 -0.077 0.000 0.987 82 T HN 0.565 nan 8.240 nan 0.000 0.535 83 P HA -0.074 nan 4.420 nan 0.000 0.225 83 P C 0.016 177.187 177.300 -0.216 0.000 1.148 83 P CA 0.817 63.802 63.100 -0.193 0.000 0.779 83 P CB 0.046 31.831 31.700 0.141 0.000 0.780 84 Y N -0.368 119.797 120.300 -0.225 0.000 2.301 84 Y HA 0.275 4.825 4.550 -0.000 0.000 0.328 84 Y C 1.581 177.355 175.900 -0.210 0.000 1.242 84 Y CA -0.713 57.291 58.100 -0.160 0.000 1.323 84 Y CB 0.077 38.474 38.460 -0.104 0.000 1.266 84 Y HN -0.186 nan 8.280 nan 0.000 0.527 85 M N 1.902 121.493 119.600 -0.014 0.000 2.241 85 M HA 0.217 4.697 4.480 -0.000 0.000 0.335 85 M C -0.124 176.168 176.300 -0.013 0.000 1.122 85 M CA -0.114 55.157 55.300 -0.048 0.000 1.164 85 M CB 0.588 33.169 32.600 -0.033 0.000 1.459 85 M HN 0.845 nan 8.290 nan 0.000 0.461 86 T N 0.268 114.808 114.554 -0.022 0.000 2.929 86 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 86 T C 0.894 175.559 174.700 -0.057 0.000 1.014 86 T CA -0.949 61.144 62.100 -0.011 0.000 1.051 86 T CB 1.327 70.239 68.868 0.074 0.000 1.028 86 T HN 0.835 nan 8.240 nan 0.000 0.485 87 K N 0.847 121.143 120.400 -0.174 0.000 2.144 87 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 87 K C 1.150 177.579 176.600 -0.285 0.000 1.047 87 K CA 1.939 58.054 56.287 -0.287 0.000 0.927 87 K CB -0.826 31.404 32.500 -0.450 0.000 0.716 87 K HN 0.777 nan 8.250 nan 0.000 0.454 88 Y N 1.368 121.663 120.300 -0.008 0.000 2.286 88 Y HA 0.015 4.564 4.550 -0.000 0.000 0.293 88 Y C 2.350 178.247 175.900 -0.005 0.000 1.124 88 Y CA 0.881 58.978 58.100 -0.004 0.000 1.178 88 Y CB -0.091 38.367 38.460 -0.003 0.000 1.010 88 Y HN 0.138 nan 8.280 nan 0.000 0.536 89 E N 0.554 120.827 120.200 0.122 0.000 2.051 89 E HA -0.234 4.115 4.350 -0.000 0.000 0.192 89 E C 2.265 178.885 176.600 0.033 0.000 0.991 89 E CA 1.590 58.026 56.400 0.059 0.000 0.799 89 E CB -0.115 29.596 29.700 0.018 0.000 0.748 89 E HN 0.491 nan 8.360 nan 0.000 0.449 90 R N 0.473 120.978 120.500 0.009 0.000 2.119 90 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 90 R C 2.152 178.455 176.300 0.005 0.000 1.088 90 R CA 1.161 57.261 56.100 0.001 0.000 0.984 90 R CB -0.205 30.086 30.300 -0.015 0.000 0.884 90 R HN 0.070 nan 8.270 nan 0.000 0.447 91 A N 1.337 124.158 122.820 0.002 0.000 1.969 91 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 91 A C 2.240 179.843 177.584 0.031 0.000 1.169 91 A CA 1.250 53.293 52.037 0.010 0.000 0.635 91 A CB -0.461 18.542 19.000 0.005 0.000 0.810 91 A HN 0.443 nan 8.150 nan 0.000 0.445 92 R N -0.921 119.606 120.500 0.046 0.000 2.075 92 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 92 R C 1.797 178.117 176.300 0.035 0.000 1.114 92 R CA 1.108 57.235 56.100 0.045 0.000 0.972 92 R CB -0.361 29.972 30.300 0.055 0.000 0.869 92 R HN 0.354 nan 8.270 nan 0.000 0.437 93 I N 1.289 121.879 120.570 0.032 0.000 2.091 93 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 93 I C 2.121 178.255 176.117 0.028 0.000 1.061 93 I CA 1.547 62.865 61.300 0.030 0.000 1.317 93 I CB -0.400 37.617 38.000 0.028 0.000 1.031 93 I HN 0.221 nan 8.210 nan 0.000 0.401 94 L N -0.369 120.868 121.223 0.023 0.000 2.013 94 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 94 L C 2.567 179.448 176.870 0.019 0.000 1.073 94 L CA 1.720 56.572 54.840 0.019 0.000 0.753 94 L CB -1.455 40.611 42.059 0.012 0.000 0.890 94 L HN 0.435 nan 8.230 nan 0.000 0.432 95 G N -0.833 107.980 108.800 0.021 0.000 2.459 95 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 95 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 95 G C 1.552 176.464 174.900 0.021 0.000 1.183 95 G CA 1.351 46.464 45.100 0.020 0.000 0.776 95 G HN 0.305 nan 8.290 nan 0.000 0.552 96 T N 0.485 115.054 114.554 0.025 0.000 2.652 96 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 96 T C 2.443 177.160 174.700 0.028 0.000 1.039 96 T CA 1.556 63.672 62.100 0.027 0.000 1.153 96 T CB -0.146 68.741 68.868 0.031 0.000 0.863 96 T HN 0.222 nan 8.240 nan 0.000 0.428 97 R N 1.499 122.018 120.500 0.032 0.000 2.096 97 R HA 0.097 4.437 4.340 -0.000 0.000 0.235 97 R C 2.382 178.693 176.300 0.018 0.000 1.127 97 R CA 1.479 57.599 56.100 0.034 0.000 0.968 97 R CB -0.912 29.415 30.300 0.044 0.000 0.861 97 R HN 0.371 nan 8.270 nan 0.000 0.440 98 A N 0.489 123.318 122.820 0.015 0.000 2.070 98 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 98 A C 1.971 179.557 177.584 0.003 0.000 1.159 98 A CA 1.138 53.179 52.037 0.007 0.000 0.656 98 A CB -0.539 18.465 19.000 0.007 0.000 0.800 98 A HN 0.353 nan 8.150 nan 0.000 0.453 99 L N -0.334 120.893 121.223 0.008 0.000 2.131 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 99 L C 2.383 179.254 176.870 0.002 0.000 1.087 99 L CA 1.999 56.843 54.840 0.006 0.000 0.767 99 L CB -1.121 40.944 42.059 0.010 0.000 0.917 99 L HN 0.566 nan 8.230 nan 0.000 0.441 100 Q N -0.487 119.315 119.800 0.004 0.000 2.049 100 Q HA -0.150 4.189 4.340 -0.000 0.000 0.198 100 Q C 2.213 178.201 176.000 -0.021 0.000 0.971 100 Q CA 1.339 57.141 55.803 -0.002 0.000 0.833 100 Q CB 0.006 28.750 28.738 0.010 0.000 0.896 100 Q HN 0.440 nan 8.270 nan 0.000 0.434 101 I N 1.653 122.207 120.570 -0.027 0.000 2.163 101 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 101 I C 2.645 178.743 176.117 -0.032 0.000 1.085 101 I CA 1.577 62.852 61.300 -0.043 0.000 1.347 101 I CB -0.407 37.570 38.000 -0.038 0.000 1.044 101 I HN 0.226 nan 8.210 nan 0.000 0.408 102 S N 0.130 115.818 115.700 -0.019 0.000 2.442 102 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 102 S C 1.623 176.214 174.600 -0.015 0.000 1.007 102 S CA 0.887 59.078 58.200 -0.015 0.000 0.965 102 S CB -0.392 62.803 63.200 -0.008 0.000 0.773 102 S HN 0.432 nan 8.310 nan 0.000 0.504 103 M N 1.676 121.267 119.600 -0.016 0.000 2.866 103 M HA 0.346 4.826 4.480 -0.000 0.000 0.319 103 M C -0.177 176.111 176.300 -0.020 0.000 1.244 103 M CA -0.177 55.115 55.300 -0.014 0.000 0.974 103 M CB -0.205 32.391 32.600 -0.008 0.000 1.291 103 M HN 0.199 nan 8.290 nan 0.000 0.513 104 N N -0.791 117.892 118.700 -0.028 0.000 2.778 104 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 104 N C -0.000 175.482 175.510 -0.046 0.000 1.069 104 N CA 0.940 53.968 53.050 -0.036 0.000 0.831 104 N CB -1.011 37.461 38.487 -0.026 0.000 1.142 104 N HN 0.549 nan 8.380 nan 0.000 0.573 105 A N 1.230 124.020 122.820 -0.050 0.000 2.386 105 A HA 0.480 4.800 4.320 -0.000 0.000 0.248 105 A C -1.406 176.102 177.584 -0.126 0.000 1.082 105 A CA -0.681 51.319 52.037 -0.062 0.000 0.789 105 A CB 0.169 19.146 19.000 -0.038 0.000 1.025 105 A HN 0.059 nan 8.150 nan 0.000 0.490 106 P HA 0.276 nan 4.420 nan 0.000 0.270 106 P C -0.822 176.132 177.300 -0.576 0.000 1.223 106 P CA -0.048 62.877 63.100 -0.292 0.000 0.785 106 P CB 0.571 32.127 31.700 -0.239 0.000 0.923 107 V N 1.711 121.281 119.914 -0.573 0.000 2.604 107 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 107 V C 0.036 175.775 176.094 -0.593 0.000 1.043 107 V CA -0.296 61.659 62.300 -0.575 0.000 0.888 107 V CB 1.256 32.931 31.823 -0.247 0.000 0.995 107 V HN 0.362 nan 8.190 nan 0.000 0.429 108 F N 3.848 123.799 119.950 0.002 0.000 2.942 108 F HA 0.657 5.184 4.527 0.000 0.000 0.324 108 F C -0.023 175.778 175.800 0.001 0.000 1.265 108 F CA -0.435 57.566 58.000 0.002 0.000 1.255 108 F CB 0.982 39.984 39.000 0.002 0.000 1.048 108 F HN 0.283 nan 8.300 nan 0.000 0.512 109 V N -0.436 119.532 119.914 0.089 0.000 3.204 109 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 109 V C -1.384 174.725 176.094 0.026 0.000 1.328 109 V CA -0.812 61.527 62.300 0.064 0.000 1.035 109 V CB 2.402 34.260 31.823 0.058 0.000 1.095 109 V HN 0.009 nan 8.190 nan 0.000 0.442 110 D N 3.710 124.125 120.400 0.025 0.000 2.383 110 D HA 0.255 4.895 4.640 -0.000 0.000 0.245 110 D C -0.226 176.077 176.300 0.006 0.000 1.263 110 D CA -0.077 53.930 54.000 0.013 0.000 0.936 110 D CB 0.233 41.042 40.800 0.014 0.000 1.053 110 D HN 0.383 nan 8.370 nan 0.000 0.507 111 L N 3.192 124.413 121.223 -0.002 0.000 2.536 111 L HA 0.164 4.504 4.340 -0.000 0.000 0.282 111 L C 1.023 177.891 176.870 -0.004 0.000 1.147 111 L CA 0.102 54.938 54.840 -0.006 0.000 0.936 111 L CB -0.424 41.626 42.059 -0.015 0.000 1.279 111 L HN 0.149 nan 8.230 nan 0.000 0.461 112 E N 3.168 123.367 120.200 -0.001 0.000 2.614 112 E HA 0.233 4.583 4.350 -0.000 0.000 0.321 112 E C 1.339 177.938 176.600 -0.002 0.000 1.354 112 E CA 0.474 56.874 56.400 -0.000 0.000 1.469 112 E CB -0.379 29.322 29.700 0.001 0.000 1.197 112 E HN 0.935 nan 8.360 nan 0.000 0.497 113 G N 1.293 110.091 108.800 -0.004 0.000 2.184 113 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 113 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 113 G C 0.146 175.043 174.900 -0.006 0.000 0.975 113 G CA -0.228 44.869 45.100 -0.005 0.000 0.642 113 G HN 0.375 nan 8.290 nan 0.000 0.536 114 E N 0.568 120.764 120.200 -0.006 0.000 2.344 114 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 114 E C 1.493 178.087 176.600 -0.010 0.000 1.021 114 E CA 0.896 57.292 56.400 -0.007 0.000 0.887 114 E CB 1.002 30.698 29.700 -0.006 0.000 0.997 114 E HN 0.541 nan 8.360 nan 0.000 0.429 115 T N -1.580 112.968 114.554 -0.009 0.000 2.975 115 T HA 0.010 4.360 4.350 -0.000 0.000 0.261 115 T C 0.372 175.065 174.700 -0.011 0.000 0.984 115 T CA -0.452 61.641 62.100 -0.012 0.000 0.911 115 T CB 0.379 69.241 68.868 -0.010 0.000 1.127 115 T HN 0.188 nan 8.240 nan 0.000 0.514 116 D N 3.628 124.022 120.400 -0.009 0.000 2.343 116 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 116 D C -1.238 175.056 176.300 -0.009 0.000 1.187 116 D CA -2.066 51.930 54.000 -0.008 0.000 0.875 116 D CB 2.035 42.832 40.800 -0.005 0.000 1.136 116 D HN 0.039 nan 8.370 nan 0.000 0.469 117 P HA -0.140 nan 4.420 nan 0.000 0.218 117 P C 1.793 179.089 177.300 -0.007 0.000 1.148 117 P CA 0.561 63.654 63.100 -0.012 0.000 0.822 117 P CB 0.574 32.267 31.700 -0.011 0.000 0.784 118 L N -0.697 120.524 121.223 -0.003 0.000 2.095 118 L HA -0.014 4.326 4.340 -0.000 0.000 0.204 118 L C 2.902 179.773 176.870 0.001 0.000 1.080 118 L CA 1.126 55.966 54.840 0.001 0.000 0.759 118 L CB -0.234 41.826 42.059 0.001 0.000 0.914 118 L HN -0.209 nan 8.230 nan 0.000 0.439 119 R N -0.082 120.418 120.500 -0.001 0.000 2.081 119 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 119 R C 2.168 178.468 176.300 0.001 0.000 1.131 119 R CA 1.639 57.739 56.100 -0.000 0.000 0.960 119 R CB -0.543 29.756 30.300 -0.002 0.000 0.856 119 R HN 0.394 nan 8.270 nan 0.000 0.436 120 I N 0.847 121.416 120.570 -0.003 0.000 2.264 120 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 120 I C 2.571 178.691 176.117 0.005 0.000 1.111 120 I CA 1.361 62.659 61.300 -0.004 0.000 1.382 120 I CB -0.367 37.624 38.000 -0.015 0.000 1.060 120 I HN 0.183 nan 8.210 nan 0.000 0.418 121 A N 0.105 122.929 122.820 0.007 0.000 2.014 121 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 121 A C 2.340 179.936 177.584 0.021 0.000 1.163 121 A CA 1.112 53.160 52.037 0.019 0.000 0.652 121 A CB -0.433 18.578 19.000 0.017 0.000 0.808 121 A HN 0.329 nan 8.150 nan 0.000 0.449 122 M N -1.089 118.520 119.600 0.013 0.000 2.200 122 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 122 M C 2.240 178.549 176.300 0.014 0.000 1.066 122 M CA 1.748 57.055 55.300 0.012 0.000 1.127 122 M CB -0.205 32.398 32.600 0.006 0.000 1.379 122 M HN 0.426 nan 8.290 nan 0.000 0.420 123 K N 0.713 121.122 120.400 0.015 0.000 2.025 123 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 123 K C 1.627 178.244 176.600 0.029 0.000 1.049 123 K CA 1.463 57.761 56.287 0.018 0.000 0.933 123 K CB 0.039 32.548 32.500 0.015 0.000 0.714 123 K HN 0.280 nan 8.250 nan 0.000 0.438 124 E N 0.337 120.561 120.200 0.041 0.000 2.267 124 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 124 E C 1.839 178.472 176.600 0.055 0.000 0.998 124 E CA 0.769 57.209 56.400 0.066 0.000 0.830 124 E CB 0.014 29.772 29.700 0.096 0.000 0.751 124 E HN 0.220 nan 8.360 nan 0.000 0.491 125 L N 0.508 121.754 121.223 0.038 0.000 2.034 125 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 125 L C 2.256 179.137 176.870 0.018 0.000 1.074 125 L CA 1.727 56.583 54.840 0.027 0.000 0.748 125 L CB -0.528 41.543 42.059 0.020 0.000 0.905 125 L HN 0.007 nan 8.230 nan 0.000 0.439 126 A N -0.644 122.185 122.820 0.015 0.000 1.997 126 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 126 A C 1.837 179.427 177.584 0.010 0.000 1.172 126 A CA 2.173 54.216 52.037 0.009 0.000 0.645 126 A CB -0.671 18.334 19.000 0.009 0.000 0.813 126 A HN 0.697 nan 8.150 nan 0.000 0.454 127 E N -1.193 119.018 120.200 0.017 0.000 2.499 127 E HA 0.210 4.560 4.350 -0.000 0.000 0.199 127 E C -0.325 176.285 176.600 0.016 0.000 1.016 127 E CA -0.355 56.055 56.400 0.017 0.000 0.933 127 E CB 0.144 29.859 29.700 0.025 0.000 1.050 127 E HN 0.483 nan 8.360 nan 0.000 0.462 128 K N 1.395 121.804 120.400 0.014 0.000 3.078 128 K HA -0.234 4.086 4.320 -0.000 0.000 0.261 128 K C -0.372 176.230 176.600 0.004 0.000 0.947 128 K CA 0.671 56.964 56.287 0.009 0.000 0.702 128 K CB -0.792 31.708 32.500 0.000 0.000 1.318 128 K HN 0.110 nan 8.250 nan 0.000 0.473 129 K N 0.848 121.261 120.400 0.022 0.000 3.147 129 K HA 0.273 4.593 4.320 -0.000 0.000 0.214 129 K C -0.398 176.228 176.600 0.043 0.000 1.221 129 K CA -0.098 56.194 56.287 0.009 0.000 1.117 129 K CB 0.363 32.894 32.500 0.051 0.000 1.278 129 K HN 0.187 nan 8.250 nan 0.000 0.479 130 I N 2.269 122.854 120.570 0.026 0.000 2.418 130 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 130 I C -2.105 174.012 176.117 0.000 0.000 1.008 130 I CA -2.178 59.154 61.300 0.054 0.000 1.104 130 I CB 1.996 40.037 38.000 0.068 0.000 1.264 130 I HN -0.007 nan 8.210 nan 0.000 0.438 131 P HA 0.348 nan 4.420 nan 0.000 0.208 131 P C -0.727 176.573 177.300 -0.001 0.000 1.837 131 P CA 0.025 63.096 63.100 -0.048 0.000 0.953 131 P CB 0.054 31.688 31.700 -0.111 0.000 1.870 132 L N -0.152 121.081 121.223 0.017 0.000 2.313 132 L HA 0.679 5.019 4.340 -0.000 0.000 0.268 132 L C -0.029 176.860 176.870 0.031 0.000 1.010 132 L CA -1.292 53.564 54.840 0.027 0.000 0.814 132 L CB 2.409 44.489 42.059 0.036 0.000 1.304 132 L HN -0.187 nan 8.230 nan 0.000 0.441 133 V N 2.390 122.324 119.914 0.033 0.000 2.709 133 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 133 V C -0.624 175.499 176.094 0.049 0.000 1.062 133 V CA -0.595 61.734 62.300 0.049 0.000 0.901 133 V CB 2.456 34.300 31.823 0.035 0.000 1.003 133 V HN 0.362 nan 8.190 nan 0.000 0.425 134 I N 5.131 125.753 120.570 0.086 0.000 2.353 134 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 134 I C 0.334 176.484 176.117 0.054 0.000 0.992 134 I CA -0.307 61.030 61.300 0.061 0.000 1.268 134 I CB 1.173 39.212 38.000 0.066 0.000 1.387 134 I HN 0.613 nan 8.210 nan 0.000 0.478 135 R N 6.508 126.970 120.500 -0.062 0.000 2.280 135 R HA 0.336 4.676 4.340 -0.000 0.000 0.326 135 R C -0.444 175.668 176.300 -0.313 0.000 1.080 135 R CA -0.567 55.418 56.100 -0.192 0.000 1.002 135 R CB 0.345 30.413 30.300 -0.388 0.000 1.136 135 R HN 0.506 nan 8.270 nan 0.000 0.509 136 R N 3.485 123.935 120.500 -0.085 0.000 2.316 136 R HA 0.086 4.426 4.340 -0.000 0.000 0.314 136 R C -0.743 175.504 176.300 -0.088 0.000 1.069 136 R CA 0.076 56.143 56.100 -0.055 0.000 0.959 136 R CB 0.567 30.916 30.300 0.082 0.000 0.987 136 R HN 0.498 nan 8.270 nan 0.000 0.446 137 Y N 2.637 123.020 120.300 0.139 0.000 2.320 137 Y HA 0.281 4.831 4.550 -0.000 0.000 0.324 137 Y C 0.482 176.451 175.900 0.115 0.000 1.190 137 Y CA -0.649 57.539 58.100 0.148 0.000 1.215 137 Y CB 1.052 39.568 38.460 0.093 0.000 1.221 137 Y HN 0.285 nan 8.280 nan 0.000 0.486 138 L N 4.446 125.863 121.223 0.323 0.000 2.334 138 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 138 L C -1.669 175.288 176.870 0.145 0.000 1.013 138 L CA -1.950 53.001 54.840 0.185 0.000 0.816 138 L CB 1.785 43.928 42.059 0.140 0.000 1.278 138 L HN 0.463 nan 8.230 nan 0.000 0.431 139 P HA -0.163 nan 4.420 nan 0.000 0.221 139 P C 0.637 177.969 177.300 0.052 0.000 1.145 139 P CA 0.921 64.058 63.100 0.061 0.000 0.795 139 P CB 0.035 31.761 31.700 0.043 0.000 0.775 140 D N -1.421 119.016 120.400 0.061 0.000 2.183 140 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 140 D C 1.643 177.980 176.300 0.061 0.000 0.969 140 D CA 1.859 55.889 54.000 0.050 0.000 0.842 140 D CB -0.790 40.035 40.800 0.041 0.000 0.957 140 D HN 0.253 nan 8.370 nan 0.000 0.484 141 G N -0.586 108.276 108.800 0.104 0.000 2.797 141 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.195 141 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.195 141 G C 0.397 175.462 174.900 0.275 0.000 1.026 141 G CA 0.216 45.398 45.100 0.137 0.000 0.759 141 G HN 0.789 nan 8.290 nan 0.000 0.475 142 S N 0.707 116.515 115.700 0.181 0.000 2.580 142 S HA 0.632 5.102 4.470 -0.000 0.000 0.266 142 S C -0.045 174.700 174.600 0.241 0.000 1.354 142 S CA 0.585 58.845 58.200 0.099 0.000 1.008 142 S CB 0.651 63.824 63.200 -0.046 0.000 0.898 142 S HN 1.604 nan 8.310 nan 0.000 0.555 143 F N -2.169 117.845 119.950 0.107 0.000 2.626 143 F HA 0.778 5.305 4.527 0.000 0.000 0.311 143 F C -0.744 175.063 175.800 0.012 0.000 1.088 143 F CA -1.203 56.815 58.000 0.030 0.000 0.949 143 F CB 1.362 40.300 39.000 -0.103 0.000 1.322 143 F HN 0.544 nan 8.300 nan 0.000 0.461 144 E N 1.186 121.527 120.200 0.236 0.000 2.199 144 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 144 E C -1.638 175.123 176.600 0.267 0.000 0.882 144 E CA -1.032 55.486 56.400 0.197 0.000 0.759 144 E CB 1.996 31.890 29.700 0.322 0.000 1.148 144 E HN 0.496 nan 8.360 nan 0.000 0.412 145 D N 1.887 122.351 120.400 0.106 0.000 2.210 145 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 145 D C -1.122 175.158 176.300 -0.034 0.000 1.078 145 D CA 0.005 54.066 54.000 0.101 0.000 0.875 145 D CB 0.609 41.443 40.800 0.057 0.000 1.175 145 D HN 0.220 nan 8.370 nan 0.000 0.440 146 W N 0.954 122.255 121.300 0.002 0.000 2.900 146 W HA 0.288 4.948 4.660 -0.000 0.000 0.336 146 W C 0.028 176.542 176.519 -0.009 0.000 1.064 146 W CA -0.962 56.381 57.345 -0.003 0.000 1.237 146 W CB 0.947 30.407 29.460 0.000 0.000 1.391 146 W HN 0.236 nan 8.180 nan 0.000 0.468 147 S N 0.357 116.163 115.700 0.177 0.000 2.585 147 S HA 0.213 4.683 4.470 -0.000 0.000 0.273 147 S C 0.533 175.206 174.600 0.121 0.000 1.339 147 S CA -0.568 57.695 58.200 0.105 0.000 1.028 147 S CB 1.269 64.497 63.200 0.047 0.000 0.906 147 S HN 0.394 nan 8.310 nan 0.000 0.528 148 V N 2.191 122.148 119.914 0.072 0.000 2.809 148 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 148 V C 2.424 178.541 176.094 0.039 0.000 1.080 148 V CA 1.743 64.075 62.300 0.053 0.000 1.102 148 V CB -1.392 30.453 31.823 0.036 0.000 0.705 148 V HN 0.913 nan 8.190 nan 0.000 0.475 149 E N 1.409 121.629 120.200 0.033 0.000 2.051 149 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 149 E C 2.127 178.745 176.600 0.030 0.000 0.991 149 E CA 1.672 58.083 56.400 0.018 0.000 0.799 149 E CB -0.155 29.547 29.700 0.003 0.000 0.748 149 E HN 0.883 nan 8.360 nan 0.000 0.449 150 E N 0.960 121.200 120.200 0.068 0.000 2.385 150 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 150 E C 0.404 177.078 176.600 0.123 0.000 1.013 150 E CA -0.037 56.419 56.400 0.094 0.000 0.866 150 E CB 0.023 29.791 29.700 0.114 0.000 0.832 150 E HN 0.099 nan 8.360 nan 0.000 0.500 151 L N 2.389 123.676 121.223 0.106 0.000 2.367 151 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 151 L C 0.273 177.097 176.870 -0.076 0.000 1.129 151 L CA -0.467 54.386 54.840 0.020 0.000 0.839 151 L CB 0.999 43.051 42.059 -0.011 0.000 1.133 151 L HN 0.139 nan 8.230 nan 0.000 0.453 152 I N 3.705 124.152 120.570 -0.205 0.000 2.588 152 I HA 0.016 4.186 4.170 -0.000 0.000 0.283 152 I C 0.141 176.139 176.117 -0.199 0.000 1.119 152 I CA -0.087 61.031 61.300 -0.303 0.000 1.419 152 I CB 0.836 38.395 38.000 -0.735 0.000 1.394 152 I HN 0.265 nan 8.210 nan 0.000 0.562 153 V N 5.564 125.411 119.914 -0.112 0.000 2.412 153 V HA 0.046 4.166 4.120 -0.000 0.000 0.270 153 V C 0.506 176.595 176.094 -0.008 0.000 1.169 153 V CA -0.233 62.042 62.300 -0.041 0.000 1.319 153 V CB 0.256 32.064 31.823 -0.025 0.000 1.467 153 V HN 0.775 nan 8.190 nan 0.000 0.535 154 D N 2.102 122.523 120.400 0.036 0.000 2.049 154 D HA 0.065 4.705 4.640 -0.000 0.000 0.240 154 D C 1.019 177.360 176.300 0.069 0.000 0.979 154 D CA 0.976 55.028 54.000 0.086 0.000 0.915 154 D CB 0.079 41.006 40.800 0.212 0.000 1.050 154 D HN 0.217 nan 8.370 nan 0.000 0.444 155 L N 0.000 121.279 121.223 0.093 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.858 54.840 0.030 0.000 0.813 155 L CB 0.000 42.062 42.059 0.004 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502