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 3gtg_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 0.000 176.640 176.600 0.067 0.000 1.382 71 E CA 0.000 56.435 56.400 0.059 0.000 0.976 71 E CB 0.000 29.727 29.700 0.045 0.000 0.812 72 K N -0.834 119.572 120.400 0.010 0.000 5.510 72 K HA 0.132 4.452 4.320 -0.000 0.000 0.595 72 K C -0.168 176.347 176.600 -0.141 0.000 1.631 72 K CA 0.970 57.234 56.287 -0.038 0.000 1.368 72 K CB -2.031 30.462 32.500 -0.010 0.000 1.839 72 K HN 2.198 nan 8.250 nan 0.000 0.296 73 A N 3.560 126.213 122.820 -0.278 0.000 2.577 73 A HA 0.571 4.890 4.320 -0.000 0.000 0.297 73 A C -0.469 176.873 177.584 -0.403 0.000 1.060 73 A CA -1.083 50.583 52.037 -0.618 0.000 0.697 73 A CB 0.706 19.121 19.000 -0.974 0.000 1.281 73 A HN 0.474 nan 8.150 nan 0.000 0.402 74 I N 1.192 121.520 120.570 -0.404 0.000 3.110 74 I HA 0.059 4.228 4.170 -0.000 0.000 0.305 74 I C -1.766 174.214 176.117 -0.228 0.000 1.232 74 I CA -0.770 60.376 61.300 -0.256 0.000 1.431 74 I CB -0.257 37.603 38.000 -0.233 0.000 1.320 74 I HN 0.347 nan 8.210 nan 0.000 0.583 75 P HA 0.220 nan 4.420 nan 0.000 0.211 75 P C 0.369 177.584 177.300 -0.142 0.000 1.833 75 P CA -0.223 62.793 63.100 -0.140 0.000 0.938 75 P CB 0.423 32.063 31.700 -0.100 0.000 1.808 76 K N -0.445 119.842 120.400 -0.189 0.000 10.062 76 K HA -0.262 4.058 4.320 -0.000 0.000 0.515 76 K C 0.490 176.960 176.600 -0.216 0.000 0.373 76 K CA 2.388 58.551 56.287 -0.207 0.000 1.953 76 K CB -1.637 30.778 32.500 -0.141 0.000 0.729 76 K HN 0.458 nan 8.250 nan 0.000 1.124 77 D N 0.460 120.778 120.400 -0.136 0.000 2.356 77 D HA 0.242 4.882 4.640 -0.000 0.000 0.258 77 D C -0.606 175.638 176.300 -0.093 0.000 1.279 77 D CA 0.318 54.261 54.000 -0.094 0.000 1.016 77 D CB 0.124 40.892 40.800 -0.054 0.000 1.107 77 D HN 0.373 nan 8.370 nan 0.000 0.544 78 Q N -1.485 118.292 119.800 -0.038 0.000 2.447 78 Q HA -0.201 4.138 4.340 -0.000 0.000 0.316 78 Q C 0.460 176.468 176.000 0.013 0.000 1.448 78 Q CA 0.300 56.095 55.803 -0.013 0.000 0.804 78 Q CB -1.181 27.537 28.738 -0.033 0.000 1.107 78 Q HN 0.423 nan 8.270 nan 0.000 0.373 79 R N 0.918 121.470 120.500 0.087 0.000 2.196 79 R HA -0.338 4.002 4.340 -0.000 0.000 0.244 79 R C 1.831 178.276 176.300 0.243 0.000 1.121 79 R CA 2.138 58.387 56.100 0.248 0.000 0.930 79 R CB -1.135 29.330 30.300 0.275 0.000 0.890 79 R HN 1.102 nan 8.270 nan 0.000 0.435 80 A N -0.323 122.589 122.820 0.153 0.000 2.621 80 A HA -0.338 3.982 4.320 -0.000 0.000 0.235 80 A C 1.294 178.968 177.584 0.151 0.000 0.477 80 A CA 2.849 54.960 52.037 0.124 0.000 1.115 80 A CB -2.357 16.696 19.000 0.088 0.000 1.400 80 A HN 0.767 nan 8.150 nan 0.000 0.691 81 T N -3.417 111.280 114.554 0.238 0.000 2.849 81 T HA 0.620 4.969 4.350 -0.000 0.000 0.272 81 T C 0.291 175.073 174.700 0.136 0.000 1.046 81 T CA 0.350 62.573 62.100 0.205 0.000 0.983 81 T CB 0.672 69.720 68.868 0.300 0.000 1.721 81 T HN 0.812 nan 8.240 nan 0.000 0.594 82 T N 3.049 117.620 114.554 0.029 0.000 2.869 82 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 82 T C -1.748 172.706 174.700 -0.410 0.000 0.987 82 T CA -1.085 60.968 62.100 -0.079 0.000 1.109 82 T CB 1.045 69.892 68.868 -0.036 0.000 0.932 82 T HN 0.514 nan 8.240 nan 0.000 0.518 83 P HA 0.148 nan 4.420 nan 0.000 0.262 83 P C -0.658 176.309 177.300 -0.555 0.000 1.304 83 P CA -0.014 62.663 63.100 -0.705 0.000 0.859 83 P CB 0.110 31.579 31.700 -0.385 0.000 1.310 84 Y N -0.127 119.974 120.300 -0.331 0.000 2.387 84 Y HA 0.410 4.960 4.550 -0.001 0.000 0.330 84 Y C 1.211 176.994 175.900 -0.195 0.000 1.133 84 Y CA -0.987 56.989 58.100 -0.208 0.000 1.152 84 Y CB 1.125 39.508 38.460 -0.128 0.000 1.215 84 Y HN -0.241 nan 8.280 nan 0.000 0.466 85 M N 3.426 123.017 119.600 -0.013 0.000 2.184 85 M HA 0.142 4.621 4.480 -0.000 0.000 0.351 85 M C -0.028 176.292 176.300 0.034 0.000 1.395 85 M CA -0.188 55.099 55.300 -0.020 0.000 1.117 85 M CB 0.262 32.848 32.600 -0.023 0.000 1.708 85 M HN 0.834 nan 8.290 nan 0.000 0.468 86 T N 1.843 116.422 114.554 0.042 0.000 2.910 86 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 86 T C 1.042 175.792 174.700 0.084 0.000 1.015 86 T CA -0.762 61.393 62.100 0.092 0.000 1.094 86 T CB 1.015 69.968 68.868 0.143 0.000 0.968 86 T HN 0.834 nan 8.240 nan 0.000 0.521 87 K N 1.391 121.817 120.400 0.043 0.000 2.074 87 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 87 K C 1.401 177.903 176.600 -0.164 0.000 1.048 87 K CA 1.767 57.979 56.287 -0.125 0.000 0.926 87 K CB -0.879 31.456 32.500 -0.274 0.000 0.713 87 K HN 0.716 nan 8.250 nan 0.000 0.444 88 Y N 1.949 122.254 120.300 0.009 0.000 2.421 88 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 88 Y C 2.068 177.977 175.900 0.014 0.000 1.136 88 Y CA 1.086 59.194 58.100 0.013 0.000 1.255 88 Y CB -0.165 38.305 38.460 0.017 0.000 0.991 88 Y HN 0.247 nan 8.280 nan 0.000 0.552 89 E N -0.087 120.199 120.200 0.144 0.000 2.045 89 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 89 E C 2.221 178.849 176.600 0.046 0.000 0.968 89 E CA 0.279 56.730 56.400 0.086 0.000 0.813 89 E CB -0.175 29.566 29.700 0.067 0.000 0.780 89 E HN 0.251 nan 8.360 nan 0.000 0.455 90 R N 1.302 121.817 120.500 0.025 0.000 2.143 90 R HA -0.274 4.066 4.340 -0.000 0.000 0.239 90 R C 2.263 178.563 176.300 0.001 0.000 1.126 90 R CA 1.997 58.100 56.100 0.005 0.000 0.927 90 R CB -0.508 29.787 30.300 -0.009 0.000 0.860 90 R HN 0.178 nan 8.270 nan 0.000 0.433 91 A N 1.129 123.939 122.820 -0.016 0.000 1.873 91 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 91 A C 2.235 179.822 177.584 0.005 0.000 1.193 91 A CA 2.021 54.046 52.037 -0.019 0.000 0.629 91 A CB -0.731 18.238 19.000 -0.052 0.000 0.826 91 A HN 0.493 nan 8.150 nan 0.000 0.447 92 R N 0.242 120.757 120.500 0.026 0.000 2.091 92 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 92 R C 1.790 178.107 176.300 0.029 0.000 1.136 92 R CA 1.961 58.082 56.100 0.036 0.000 0.959 92 R CB -0.615 29.720 30.300 0.058 0.000 0.856 92 R HN 0.550 nan 8.270 nan 0.000 0.437 93 I N 0.317 120.904 120.570 0.028 0.000 2.110 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.236 93 I C 2.296 178.426 176.117 0.020 0.000 1.068 93 I CA 1.305 62.621 61.300 0.027 0.000 1.333 93 I CB -0.950 37.067 38.000 0.028 0.000 1.054 93 I HN 0.205 nan 8.210 nan 0.000 0.402 94 L N 0.967 122.198 121.223 0.014 0.000 2.011 94 L HA -0.262 4.078 4.340 -0.000 0.000 0.225 94 L C 2.770 179.645 176.870 0.008 0.000 1.084 94 L CA 2.122 56.968 54.840 0.009 0.000 0.791 94 L CB -1.453 40.607 42.059 0.002 0.000 0.898 94 L HN 0.368 nan 8.230 nan 0.000 0.440 95 G N -1.004 107.801 108.800 0.008 0.000 2.574 95 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 95 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 95 G C 1.465 176.371 174.900 0.010 0.000 1.173 95 G CA 1.671 46.775 45.100 0.008 0.000 0.772 95 G HN 0.424 nan 8.290 nan 0.000 0.585 96 T N 0.122 114.685 114.554 0.015 0.000 2.962 96 T HA 0.018 4.368 4.350 -0.000 0.000 0.270 96 T C 2.376 177.084 174.700 0.013 0.000 1.088 96 T CA 0.862 62.972 62.100 0.016 0.000 1.127 96 T CB 0.007 68.887 68.868 0.021 0.000 0.883 96 T HN 0.047 nan 8.240 nan 0.000 0.493 97 R N 1.822 122.330 120.500 0.014 0.000 2.062 97 R HA 0.255 4.595 4.340 -0.000 0.000 0.226 97 R C 2.540 178.839 176.300 -0.002 0.000 1.125 97 R CA 1.324 57.430 56.100 0.009 0.000 0.966 97 R CB -1.169 29.140 30.300 0.016 0.000 0.861 97 R HN 0.393 nan 8.270 nan 0.000 0.433 98 A N 0.636 123.455 122.820 -0.002 0.000 2.234 98 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 98 A C 1.646 179.225 177.584 -0.008 0.000 1.167 98 A CA 0.811 52.844 52.037 -0.007 0.000 0.698 98 A CB -0.267 18.730 19.000 -0.004 0.000 0.779 98 A HN 0.230 nan 8.150 nan 0.000 0.475 99 L N -1.372 119.849 121.223 -0.004 0.000 2.857 99 L HA 0.236 4.576 4.340 -0.000 0.000 0.249 99 L C 1.262 178.128 176.870 -0.008 0.000 1.172 99 L CA 0.737 55.574 54.840 -0.004 0.000 0.980 99 L CB -0.344 41.715 42.059 0.001 0.000 1.299 99 L HN 0.525 nan 8.230 nan 0.000 0.535 100 Q N -1.208 118.584 119.800 -0.013 0.000 2.511 100 Q HA 0.135 4.474 4.340 -0.000 0.000 0.236 100 Q C 2.006 177.984 176.000 -0.038 0.000 0.893 100 Q CA 0.423 56.213 55.803 -0.022 0.000 0.947 100 Q CB 0.701 29.426 28.738 -0.021 0.000 1.110 100 Q HN 0.323 nan 8.270 nan 0.000 0.591 101 I N 1.598 122.143 120.570 -0.042 0.000 2.127 101 I HA -0.340 3.829 4.170 -0.000 0.000 0.241 101 I C 2.600 178.694 176.117 -0.039 0.000 1.075 101 I CA 1.620 62.889 61.300 -0.052 0.000 1.334 101 I CB -0.563 37.410 38.000 -0.045 0.000 1.040 101 I HN 0.223 nan 8.210 nan 0.000 0.405 102 S N 1.135 116.818 115.700 -0.027 0.000 2.389 102 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 102 S C 1.424 176.011 174.600 -0.022 0.000 1.052 102 S CA 1.330 59.518 58.200 -0.021 0.000 1.053 102 S CB -0.699 62.493 63.200 -0.015 0.000 0.886 102 S HN 0.406 nan 8.310 nan 0.000 0.456 103 M N 3.461 123.047 119.600 -0.023 0.000 3.561 103 M HA 0.225 4.705 4.480 -0.000 0.000 0.230 103 M C 0.046 176.328 176.300 -0.030 0.000 1.387 103 M CA -0.308 54.979 55.300 -0.022 0.000 1.570 103 M CB -0.241 32.349 32.600 -0.017 0.000 1.057 103 M HN 0.462 nan 8.290 nan 0.000 0.607 104 N N -0.067 118.613 118.700 -0.033 0.000 2.726 104 N HA -0.212 4.527 4.740 -0.000 0.000 0.263 104 N C -0.563 174.916 175.510 -0.052 0.000 0.947 104 N CA 0.747 53.773 53.050 -0.040 0.000 0.838 104 N CB -1.006 37.463 38.487 -0.030 0.000 0.923 104 N HN 0.550 nan 8.380 nan 0.000 0.559 105 A N -0.137 122.643 122.820 -0.067 0.000 2.295 105 A HA 0.689 5.009 4.320 -0.000 0.000 0.318 105 A C -1.913 175.578 177.584 -0.155 0.000 1.134 105 A CA -1.523 50.461 52.037 -0.087 0.000 0.827 105 A CB 0.476 19.433 19.000 -0.073 0.000 1.136 105 A HN 0.229 nan 8.150 nan 0.000 0.493 106 P HA 0.256 nan 4.420 nan 0.000 0.265 106 P C -0.741 176.202 177.300 -0.596 0.000 1.187 106 P CA 0.088 62.983 63.100 -0.341 0.000 0.766 106 P CB 0.401 31.904 31.700 -0.329 0.000 0.820 107 V N 2.456 122.053 119.914 -0.527 0.000 2.769 107 V HA 0.375 4.494 4.120 -0.000 0.000 0.312 107 V C 0.287 176.080 176.094 -0.501 0.000 1.058 107 V CA -0.274 61.736 62.300 -0.483 0.000 0.952 107 V CB 1.479 33.183 31.823 -0.199 0.000 1.019 107 V HN 0.463 nan 8.190 nan 0.000 0.445 108 F N 1.223 121.174 119.950 0.002 0.000 2.791 108 F HA 0.478 5.005 4.527 0.000 0.000 0.308 108 F C 0.046 175.846 175.800 0.001 0.000 1.138 108 F CA -0.267 57.734 58.000 0.002 0.000 1.294 108 F CB 1.134 40.136 39.000 0.002 0.000 0.975 108 F HN 0.225 nan 8.300 nan 0.000 0.512 109 V N -0.376 119.612 119.914 0.122 0.000 2.914 109 V HA 0.253 4.373 4.120 -0.000 0.000 0.314 109 V C -0.688 175.435 176.094 0.048 0.000 1.084 109 V CA -1.136 61.211 62.300 0.078 0.000 0.963 109 V CB 2.246 34.099 31.823 0.051 0.000 1.025 109 V HN -0.056 nan 8.190 nan 0.000 0.432 110 D N 4.265 124.690 120.400 0.040 0.000 2.338 110 D HA 0.198 4.838 4.640 -0.000 0.000 0.255 110 D C -0.247 176.062 176.300 0.015 0.000 1.237 110 D CA -0.301 53.714 54.000 0.025 0.000 0.883 110 D CB 0.862 41.676 40.800 0.023 0.000 1.087 110 D HN 0.126 nan 8.370 nan 0.000 0.485 111 L N 1.873 123.100 121.223 0.007 0.000 2.456 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.277 111 L C 1.090 177.961 176.870 0.002 0.000 1.124 111 L CA 0.265 55.105 54.840 0.001 0.000 0.880 111 L CB -0.913 41.142 42.059 -0.007 0.000 1.192 111 L HN 0.441 nan 8.230 nan 0.000 0.463 112 E N 2.919 123.120 120.200 0.003 0.000 2.222 112 E HA 0.247 4.597 4.350 -0.000 0.000 0.312 112 E C 1.154 177.754 176.600 -0.000 0.000 1.263 112 E CA 0.187 56.588 56.400 0.002 0.000 1.356 112 E CB -0.335 29.367 29.700 0.003 0.000 1.180 112 E HN 0.892 nan 8.360 nan 0.000 0.494 113 G N 2.515 111.314 108.800 -0.001 0.000 2.341 113 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.292 113 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.292 113 G C -0.169 174.728 174.900 -0.004 0.000 1.021 113 G CA 0.541 45.639 45.100 -0.003 0.000 0.905 113 G HN 0.522 nan 8.290 nan 0.000 0.508 114 E N -1.249 118.948 120.200 -0.005 0.000 2.212 114 E HA 0.611 4.961 4.350 -0.000 0.000 0.270 114 E C 1.104 177.699 176.600 -0.009 0.000 0.956 114 E CA -0.074 56.322 56.400 -0.006 0.000 0.825 114 E CB 1.343 31.040 29.700 -0.005 0.000 1.167 114 E HN 0.373 nan 8.360 nan 0.000 0.400 115 T N -2.859 111.689 114.554 -0.010 0.000 3.046 115 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 115 T C 0.083 174.775 174.700 -0.014 0.000 0.920 115 T CA -0.377 61.715 62.100 -0.013 0.000 0.874 115 T CB 0.257 69.119 68.868 -0.011 0.000 1.214 115 T HN 0.241 nan 8.240 nan 0.000 0.536 116 D N 3.046 123.439 120.400 -0.012 0.000 2.316 116 D HA 0.332 4.971 4.640 -0.000 0.000 0.245 116 D C -1.663 174.630 176.300 -0.013 0.000 1.171 116 D CA -2.386 51.608 54.000 -0.011 0.000 0.856 116 D CB 1.950 42.745 40.800 -0.009 0.000 1.090 116 D HN -0.033 nan 8.370 nan 0.000 0.476 117 P HA -0.160 nan 4.420 nan 0.000 0.217 117 P C 1.412 178.704 177.300 -0.012 0.000 1.148 117 P CA 0.594 63.684 63.100 -0.017 0.000 0.828 117 P CB 0.165 31.855 31.700 -0.017 0.000 0.783 118 L N -1.114 120.103 121.223 -0.009 0.000 2.313 118 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 118 L C 2.160 179.027 176.870 -0.007 0.000 1.119 118 L CA 1.766 56.602 54.840 -0.007 0.000 0.809 118 L CB -0.635 41.419 42.059 -0.007 0.000 0.933 118 L HN -0.283 nan 8.230 nan 0.000 0.449 119 R N -1.050 119.446 120.500 -0.007 0.000 2.223 119 R HA 0.169 4.508 4.340 -0.000 0.000 0.198 119 R C 1.862 178.159 176.300 -0.005 0.000 0.984 119 R CA 0.873 56.970 56.100 -0.006 0.000 1.018 119 R CB -0.263 30.033 30.300 -0.006 0.000 0.945 119 R HN 0.382 nan 8.270 nan 0.000 0.479 120 I N 0.233 120.799 120.570 -0.007 0.000 2.277 120 I HA -0.025 4.144 4.170 -0.000 0.000 0.243 120 I C 1.971 178.087 176.117 -0.002 0.000 1.094 120 I CA 1.403 62.699 61.300 -0.007 0.000 1.393 120 I CB -0.303 37.687 38.000 -0.016 0.000 1.078 120 I HN 0.217 nan 8.210 nan 0.000 0.417 121 A N -0.283 122.536 122.820 -0.002 0.000 2.019 121 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 121 A C 2.328 179.917 177.584 0.008 0.000 1.164 121 A CA 1.436 53.477 52.037 0.005 0.000 0.644 121 A CB -0.638 18.364 19.000 0.003 0.000 0.805 121 A HN 0.386 nan 8.150 nan 0.000 0.449 122 M N -1.211 118.391 119.600 0.004 0.000 2.229 122 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 122 M C 2.218 178.522 176.300 0.006 0.000 1.063 122 M CA 1.796 57.098 55.300 0.003 0.000 1.114 122 M CB -0.238 32.362 32.600 -0.001 0.000 1.387 122 M HN 0.473 nan 8.290 nan 0.000 0.420 123 K N 0.592 120.997 120.400 0.008 0.000 2.116 123 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 123 K C 1.619 178.232 176.600 0.021 0.000 1.052 123 K CA 0.994 57.288 56.287 0.012 0.000 0.952 123 K CB 0.149 32.655 32.500 0.010 0.000 0.729 123 K HN 0.265 nan 8.250 nan 0.000 0.446 124 E N 0.461 120.677 120.200 0.027 0.000 2.265 124 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 124 E C 1.839 178.462 176.600 0.038 0.000 0.996 124 E CA 0.705 57.132 56.400 0.044 0.000 0.832 124 E CB 0.044 29.777 29.700 0.054 0.000 0.756 124 E HN 0.219 nan 8.360 nan 0.000 0.491 125 L N 0.526 121.764 121.223 0.024 0.000 2.068 125 L HA -0.038 4.301 4.340 -0.000 0.000 0.204 125 L C 2.262 179.139 176.870 0.012 0.000 1.076 125 L CA 1.650 56.500 54.840 0.017 0.000 0.753 125 L CB -0.409 41.656 42.059 0.010 0.000 0.910 125 L HN -0.008 nan 8.230 nan 0.000 0.439 126 A N -0.605 122.222 122.820 0.010 0.000 1.948 126 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 126 A C 2.083 179.672 177.584 0.008 0.000 1.177 126 A CA 2.145 54.186 52.037 0.007 0.000 0.636 126 A CB -0.625 18.380 19.000 0.007 0.000 0.815 126 A HN 0.652 nan 8.150 nan 0.000 0.449 127 E N -1.235 118.974 120.200 0.016 0.000 2.478 127 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 127 E C -0.076 176.533 176.600 0.016 0.000 1.045 127 E CA 0.028 56.438 56.400 0.017 0.000 0.868 127 E CB 0.149 29.865 29.700 0.026 0.000 0.885 127 E HN 0.360 nan 8.360 nan 0.000 0.505 128 K N 0.070 120.481 120.400 0.017 0.000 3.341 128 K HA -0.211 4.109 4.320 -0.000 0.000 0.305 128 K C -0.017 176.594 176.600 0.019 0.000 1.270 128 K CA 0.806 57.101 56.287 0.014 0.000 0.897 128 K CB -1.375 31.127 32.500 0.002 0.000 1.264 128 K HN 0.150 nan 8.250 nan 0.000 0.468 129 K N 0.775 121.196 120.400 0.035 0.000 2.708 129 K HA 0.252 4.572 4.320 -0.000 0.000 0.219 129 K C 0.366 177.018 176.600 0.085 0.000 1.068 129 K CA -0.014 56.296 56.287 0.038 0.000 1.212 129 K CB 0.103 32.631 32.500 0.047 0.000 0.978 129 K HN 0.199 nan 8.250 nan 0.000 0.475 130 I N 2.914 123.528 120.570 0.074 0.000 2.337 130 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 130 I C -2.024 174.134 176.117 0.068 0.000 1.046 130 I CA -2.130 59.224 61.300 0.090 0.000 1.324 130 I CB 0.628 38.668 38.000 0.066 0.000 1.409 130 I HN -0.091 nan 8.210 nan 0.000 0.494 131 P HA 0.444 nan 4.420 nan 0.000 0.226 131 P C -0.871 176.461 177.300 0.053 0.000 1.832 131 P CA -0.015 63.116 63.100 0.051 0.000 1.092 131 P CB 0.217 31.948 31.700 0.052 0.000 1.873 132 L N 1.001 122.252 121.223 0.047 0.000 2.424 132 L HA 0.613 4.953 4.340 -0.000 0.000 0.258 132 L C -0.756 176.142 176.870 0.047 0.000 0.995 132 L CA -1.307 53.560 54.840 0.045 0.000 0.821 132 L CB 2.966 45.053 42.059 0.046 0.000 1.383 132 L HN -0.157 nan 8.230 nan 0.000 0.410 133 V N 3.783 123.723 119.914 0.043 0.000 2.443 133 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 133 V C 0.021 176.145 176.094 0.049 0.000 1.021 133 V CA -0.457 61.874 62.300 0.052 0.000 0.848 133 V CB 1.702 33.547 31.823 0.037 0.000 0.998 133 V HN 0.433 nan 8.190 nan 0.000 0.424 134 I N 5.937 126.556 120.570 0.081 0.000 2.754 134 I HA 0.297 4.466 4.170 -0.000 0.000 0.285 134 I C 0.463 176.608 176.117 0.047 0.000 1.166 134 I CA 0.148 61.492 61.300 0.073 0.000 1.417 134 I CB 0.765 38.843 38.000 0.129 0.000 1.382 134 I HN 0.656 nan 8.210 nan 0.000 0.588 135 R N 5.810 126.284 120.500 -0.045 0.000 2.467 135 R HA 0.353 4.693 4.340 -0.000 0.000 0.299 135 R C -0.915 175.226 176.300 -0.265 0.000 1.120 135 R CA -0.675 55.337 56.100 -0.146 0.000 0.940 135 R CB 0.802 30.929 30.300 -0.288 0.000 1.161 135 R HN 0.591 nan 8.270 nan 0.000 0.506 136 R N 3.481 123.941 120.500 -0.067 0.000 2.298 136 R HA 0.152 4.492 4.340 -0.000 0.000 0.310 136 R C -0.777 175.503 176.300 -0.033 0.000 1.068 136 R CA -0.141 55.950 56.100 -0.014 0.000 0.957 136 R CB 0.859 31.261 30.300 0.171 0.000 1.003 136 R HN 0.481 nan 8.270 nan 0.000 0.454 137 Y N 2.849 123.226 120.300 0.128 0.000 2.308 137 Y HA 0.252 4.802 4.550 -0.001 0.000 0.329 137 Y C 0.298 176.262 175.900 0.106 0.000 1.111 137 Y CA -0.749 57.424 58.100 0.123 0.000 1.179 137 Y CB 1.132 39.631 38.460 0.064 0.000 1.201 137 Y HN 0.272 nan 8.280 nan 0.000 0.483 138 L N 6.535 127.962 121.223 0.340 0.000 2.305 138 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 138 L C -1.661 175.295 176.870 0.143 0.000 1.013 138 L CA -1.941 53.015 54.840 0.194 0.000 0.819 138 L CB 1.535 43.687 42.059 0.155 0.000 1.227 138 L HN 0.467 nan 8.230 nan 0.000 0.417 139 P HA -0.313 nan 4.420 nan 0.000 0.229 139 P C 1.035 178.359 177.300 0.040 0.000 1.147 139 P CA 1.848 64.980 63.100 0.053 0.000 0.949 139 P CB 0.014 31.738 31.700 0.041 0.000 0.786 140 D N -1.945 118.484 120.400 0.048 0.000 2.351 140 D HA -0.092 4.547 4.640 -0.000 0.000 0.216 140 D C 1.533 177.859 176.300 0.043 0.000 0.968 140 D CA 1.828 55.851 54.000 0.038 0.000 0.899 140 D CB -0.690 40.131 40.800 0.035 0.000 0.907 140 D HN 0.392 nan 8.370 nan 0.000 0.514 141 G N -0.277 108.563 108.800 0.068 0.000 2.481 141 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.200 141 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.200 141 G C 0.421 175.458 174.900 0.227 0.000 1.012 141 G CA 0.322 45.466 45.100 0.073 0.000 0.676 141 G HN 0.762 nan 8.290 nan 0.000 0.488 142 S N 0.584 116.414 115.700 0.216 0.000 2.608 142 S HA 0.770 5.239 4.470 -0.000 0.000 0.261 142 S C -0.059 174.772 174.600 0.384 0.000 1.314 142 S CA 0.448 58.794 58.200 0.243 0.000 0.992 142 S CB 1.073 64.292 63.200 0.031 0.000 0.935 142 S HN 1.669 nan 8.310 nan 0.000 0.564 143 F N -2.412 117.610 119.950 0.120 0.000 2.685 143 F HA 0.802 5.329 4.527 -0.000 0.000 0.315 143 F C -0.880 174.897 175.800 -0.037 0.000 1.126 143 F CA -1.172 56.870 58.000 0.070 0.000 0.950 143 F CB 1.266 40.299 39.000 0.055 0.000 1.360 143 F HN 0.534 nan 8.300 nan 0.000 0.469 144 E N 0.324 120.583 120.200 0.098 0.000 2.293 144 E HA 0.306 4.656 4.350 -0.000 0.000 0.270 144 E C -1.805 174.741 176.600 -0.091 0.000 0.879 144 E CA -0.971 55.371 56.400 -0.098 0.000 0.756 144 E CB 2.442 32.074 29.700 -0.114 0.000 1.208 144 E HN 0.492 nan 8.360 nan 0.000 0.428 145 D N 2.479 122.726 120.400 -0.255 0.000 2.462 145 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 145 D C -1.169 174.992 176.300 -0.232 0.000 1.117 145 D CA -0.268 53.644 54.000 -0.146 0.000 0.900 145 D CB 0.247 41.015 40.800 -0.054 0.000 1.039 145 D HN 0.208 nan 8.370 nan 0.000 0.516 146 W N 2.009 123.310 121.300 0.002 0.000 2.331 146 W HA 0.258 4.918 4.660 -0.001 0.000 0.306 146 W C 1.073 177.588 176.519 -0.007 0.000 1.162 146 W CA -0.780 56.562 57.345 -0.005 0.000 1.232 146 W CB 0.867 30.323 29.460 -0.006 0.000 1.235 146 W HN 0.117 nan 8.180 nan 0.000 0.479 147 S N 0.653 116.477 115.700 0.205 0.000 2.603 147 S HA 0.213 4.682 4.470 -0.000 0.000 0.268 147 S C 0.402 175.074 174.600 0.120 0.000 1.317 147 S CA -0.876 57.398 58.200 0.123 0.000 1.012 147 S CB 1.364 64.608 63.200 0.073 0.000 0.926 147 S HN 0.376 nan 8.310 nan 0.000 0.539 148 V N 1.038 120.997 119.914 0.074 0.000 3.630 148 V HA 0.071 4.191 4.120 -0.000 0.000 0.273 148 V C 2.089 178.202 176.094 0.031 0.000 1.248 148 V CA 0.711 63.041 62.300 0.049 0.000 1.170 148 V CB -1.497 30.351 31.823 0.041 0.000 0.899 148 V HN 0.915 nan 8.190 nan 0.000 0.457 149 E N 0.310 120.532 120.200 0.037 0.000 2.170 149 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 149 E C 2.049 178.666 176.600 0.027 0.000 0.981 149 E CA 0.661 57.075 56.400 0.023 0.000 0.830 149 E CB 0.228 29.940 29.700 0.020 0.000 0.775 149 E HN 0.657 nan 8.360 nan 0.000 0.470 150 E N 0.130 120.371 120.200 0.067 0.000 2.122 150 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 150 E C 0.308 176.916 176.600 0.013 0.000 0.977 150 E CA 0.028 56.489 56.400 0.103 0.000 0.820 150 E CB 0.318 30.181 29.700 0.271 0.000 0.770 150 E HN 0.107 nan 8.360 nan 0.000 0.462 151 L N 2.065 123.270 121.223 -0.030 0.000 2.416 151 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 151 L C 0.296 177.048 176.870 -0.197 0.000 1.161 151 L CA -0.052 54.682 54.840 -0.176 0.000 0.845 151 L CB 0.681 42.655 42.059 -0.141 0.000 1.119 151 L HN -0.000 nan 8.230 nan 0.000 0.464 152 I N 3.093 123.457 120.570 -0.344 0.000 2.575 152 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 152 I C -0.277 175.722 176.117 -0.197 0.000 1.085 152 I CA -0.475 60.617 61.300 -0.348 0.000 1.403 152 I CB 0.986 38.553 38.000 -0.722 0.000 1.409 152 I HN 0.190 nan 8.210 nan 0.000 0.557 153 V N 5.523 125.379 119.914 -0.096 0.000 2.313 153 V HA 0.167 4.287 4.120 -0.000 0.000 0.278 153 V C 0.017 176.123 176.094 0.019 0.000 1.017 153 V CA -0.104 62.182 62.300 -0.024 0.000 0.823 153 V CB 1.140 32.952 31.823 -0.019 0.000 1.010 153 V HN 0.850 nan 8.190 nan 0.000 0.443 154 D N 3.733 124.183 120.400 0.083 0.000 3.163 154 D HA 0.319 4.959 4.640 -0.000 0.000 0.228 154 D C 0.707 177.045 176.300 0.064 0.000 1.521 154 D CA 0.290 54.356 54.000 0.110 0.000 1.334 154 D CB 0.269 41.226 40.800 0.261 0.000 1.126 154 D HN 0.299 nan 8.370 nan 0.000 0.304 155 L N 0.000 121.261 121.223 0.063 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.850 54.840 0.017 0.000 0.813 155 L CB 0.000 42.062 42.059 0.005 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502