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 3cqz_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.299 176.600 -0.501 0.000 0.988 72 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 72 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 73 A N 2.202 124.639 122.820 -0.639 0.000 2.562 73 A HA 0.565 4.885 4.320 -0.000 0.000 0.305 73 A C -1.646 175.650 177.584 -0.481 0.000 1.059 73 A CA -0.824 50.605 52.037 -1.013 0.000 0.835 73 A CB 0.707 19.377 19.000 -0.551 0.000 1.299 73 A HN 0.709 nan 8.150 nan 0.000 0.392 74 I N 2.912 123.240 120.570 -0.404 0.000 2.418 74 I HA 0.669 4.839 4.170 -0.000 0.000 0.287 74 I C -2.637 173.400 176.117 -0.133 0.000 1.008 74 I CA -2.416 58.765 61.300 -0.198 0.000 1.104 74 I CB 2.101 40.016 38.000 -0.141 0.000 1.264 74 I HN 0.382 nan 8.210 nan 0.000 0.438 75 P HA 0.020 nan 4.420 nan 0.000 0.266 75 P C 0.222 177.446 177.300 -0.126 0.000 1.193 75 P CA -0.050 62.991 63.100 -0.099 0.000 0.770 75 P CB 0.605 32.257 31.700 -0.080 0.000 0.836 76 K N 1.842 122.157 120.400 -0.142 0.000 2.366 76 K HA -0.240 4.080 4.320 -0.000 0.000 0.202 76 K C 1.039 177.519 176.600 -0.199 0.000 1.045 76 K CA 1.749 57.910 56.287 -0.210 0.000 0.934 76 K CB -0.189 32.200 32.500 -0.185 0.000 0.746 76 K HN 0.281 nan 8.250 nan 0.000 0.470 77 D N -0.178 120.144 120.400 -0.130 0.000 2.369 77 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 77 D C 0.194 176.449 176.300 -0.075 0.000 1.077 77 D CA 0.330 54.269 54.000 -0.101 0.000 0.842 77 D CB 0.448 41.206 40.800 -0.071 0.000 0.947 77 D HN 0.281 nan 8.370 nan 0.000 0.509 78 Q N -0.210 119.544 119.800 -0.077 0.000 2.155 78 Q HA 0.286 4.626 4.340 -0.000 0.000 0.273 78 Q C -0.536 175.453 176.000 -0.018 0.000 0.857 78 Q CA -0.310 55.469 55.803 -0.039 0.000 1.116 78 Q CB 1.005 29.721 28.738 -0.036 0.000 1.209 78 Q HN -0.106 nan 8.270 nan 0.000 0.460 79 R N 0.047 120.527 120.500 -0.034 0.000 2.347 79 R HA 0.310 4.650 4.340 -0.000 0.000 0.304 79 R C 0.605 177.011 176.300 0.176 0.000 1.072 79 R CA 0.174 56.310 56.100 0.061 0.000 0.980 79 R CB 0.760 31.022 30.300 -0.063 0.000 0.986 79 R HN 0.210 nan 8.270 nan 0.000 0.448 80 A N 2.169 125.099 122.820 0.183 0.000 2.303 80 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 80 A C 0.855 178.552 177.584 0.189 0.000 1.205 80 A CA 0.080 52.213 52.037 0.160 0.000 0.875 80 A CB 0.044 19.102 19.000 0.096 0.000 0.910 80 A HN 0.752 nan 8.150 nan 0.000 0.501 81 T N -2.352 112.363 114.554 0.268 0.000 2.766 81 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 81 T C 0.533 175.238 174.700 0.008 0.000 1.024 81 T CA 0.418 62.597 62.100 0.132 0.000 1.018 81 T CB 0.309 69.222 68.868 0.076 0.000 1.002 81 T HN 0.146 nan 8.240 nan 0.000 0.532 82 T N 2.554 117.026 114.554 -0.137 0.000 2.934 82 T HA 0.183 4.533 4.350 -0.000 0.000 0.306 82 T C -1.177 173.231 174.700 -0.486 0.000 1.042 82 T CA -1.267 60.736 62.100 -0.161 0.000 1.145 82 T CB 0.192 69.021 68.868 -0.065 0.000 0.982 82 T HN 0.602 nan 8.240 nan 0.000 0.544 83 P HA 0.040 nan 4.420 nan 0.000 0.245 83 P C -0.465 176.561 177.300 -0.457 0.000 1.212 83 P CA 0.377 63.245 63.100 -0.387 0.000 0.774 83 P CB -0.011 31.632 31.700 -0.095 0.000 0.999 84 Y N 0.103 120.251 120.300 -0.253 0.000 2.308 84 Y HA 0.319 4.869 4.550 -0.000 0.000 0.329 84 Y C 1.373 177.152 175.900 -0.202 0.000 1.111 84 Y CA -0.910 57.087 58.100 -0.170 0.000 1.179 84 Y CB 0.799 39.190 38.460 -0.116 0.000 1.201 84 Y HN -0.186 nan 8.280 nan 0.000 0.483 85 M N 3.784 123.370 119.600 -0.023 0.000 2.228 85 M HA 0.174 4.654 4.480 -0.000 0.000 0.351 85 M C 0.147 176.435 176.300 -0.020 0.000 1.233 85 M CA -0.224 55.047 55.300 -0.050 0.000 1.129 85 M CB 0.541 33.120 32.600 -0.034 0.000 1.604 85 M HN 0.872 nan 8.290 nan 0.000 0.457 86 T N 1.596 116.125 114.554 -0.042 0.000 2.816 86 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 86 T C 0.820 175.449 174.700 -0.120 0.000 0.993 86 T CA -0.469 61.595 62.100 -0.060 0.000 0.994 86 T CB 0.853 69.721 68.868 0.000 0.000 1.025 86 T HN 0.839 nan 8.240 nan 0.000 0.529 87 K N -0.084 120.155 120.400 -0.268 0.000 2.211 87 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 87 K C 1.624 178.015 176.600 -0.349 0.000 1.050 87 K CA 1.336 57.422 56.287 -0.334 0.000 0.945 87 K CB -0.665 31.576 32.500 -0.433 0.000 0.732 87 K HN 0.728 nan 8.250 nan 0.000 0.451 88 Y N 1.740 122.037 120.300 -0.005 0.000 2.220 88 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 88 Y C 2.173 178.074 175.900 0.000 0.000 1.129 88 Y CA 0.946 59.046 58.100 -0.001 0.000 1.161 88 Y CB -0.183 38.278 38.460 0.001 0.000 0.997 88 Y HN 0.079 nan 8.280 nan 0.000 0.522 89 E N 0.483 120.749 120.200 0.110 0.000 2.049 89 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 89 E C 2.261 178.882 176.600 0.034 0.000 1.007 89 E CA 1.506 57.942 56.400 0.059 0.000 0.809 89 E CB -0.207 29.506 29.700 0.022 0.000 0.749 89 E HN 0.298 nan 8.360 nan 0.000 0.450 90 R N 0.449 120.952 120.500 0.005 0.000 2.091 90 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 90 R C 2.252 178.560 176.300 0.013 0.000 1.136 90 R CA 1.457 57.557 56.100 0.001 0.000 0.959 90 R CB -0.273 30.015 30.300 -0.020 0.000 0.856 90 R HN 0.191 nan 8.270 nan 0.000 0.437 91 A N 0.828 123.658 122.820 0.017 0.000 1.908 91 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 91 A C 2.166 179.777 177.584 0.044 0.000 1.181 91 A CA 1.786 53.842 52.037 0.033 0.000 0.627 91 A CB -0.500 18.533 19.000 0.054 0.000 0.818 91 A HN 0.400 nan 8.150 nan 0.000 0.445 92 R N -0.503 120.032 120.500 0.057 0.000 2.075 92 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 92 R C 1.814 178.139 176.300 0.041 0.000 1.114 92 R CA 1.299 57.431 56.100 0.053 0.000 0.972 92 R CB -0.413 29.925 30.300 0.063 0.000 0.869 92 R HN 0.375 nan 8.270 nan 0.000 0.437 93 I N 1.234 121.828 120.570 0.039 0.000 2.118 93 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 93 I C 2.253 178.390 176.117 0.034 0.000 1.070 93 I CA 1.516 62.837 61.300 0.036 0.000 1.327 93 I CB -1.255 36.764 38.000 0.032 0.000 1.034 93 I HN 0.270 nan 8.210 nan 0.000 0.405 94 L N 0.349 121.590 121.223 0.029 0.000 2.079 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 94 L C 2.609 179.494 176.870 0.025 0.000 1.081 94 L CA 1.577 56.432 54.840 0.026 0.000 0.752 94 L CB -1.085 40.986 42.059 0.020 0.000 0.896 94 L HN 0.338 nan 8.230 nan 0.000 0.433 95 G N -1.350 107.466 108.800 0.027 0.000 2.422 95 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 95 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 95 G C 1.589 176.503 174.900 0.024 0.000 1.140 95 G CA 1.089 46.204 45.100 0.024 0.000 0.775 95 G HN 0.254 nan 8.290 nan 0.000 0.545 96 T N 0.118 114.689 114.554 0.029 0.000 2.857 96 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 96 T C 2.439 177.158 174.700 0.030 0.000 1.048 96 T CA 1.197 63.315 62.100 0.029 0.000 1.139 96 T CB 0.013 68.901 68.868 0.033 0.000 0.874 96 T HN 0.234 nan 8.240 nan 0.000 0.455 97 R N 1.615 122.136 120.500 0.036 0.000 2.062 97 R HA 0.178 4.518 4.340 -0.000 0.000 0.229 97 R C 2.469 178.782 176.300 0.023 0.000 1.128 97 R CA 1.554 57.678 56.100 0.040 0.000 0.960 97 R CB -1.015 29.317 30.300 0.054 0.000 0.855 97 R HN 0.280 nan 8.270 nan 0.000 0.432 98 A N 1.182 124.013 122.820 0.019 0.000 1.896 98 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 98 A C 2.028 179.615 177.584 0.005 0.000 1.206 98 A CA 2.007 54.050 52.037 0.010 0.000 0.647 98 A CB -1.132 17.875 19.000 0.012 0.000 0.828 98 A HN 0.403 nan 8.150 nan 0.000 0.455 99 L N -0.133 121.096 121.223 0.009 0.000 2.013 99 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 99 L C 2.441 179.312 176.870 0.000 0.000 1.073 99 L CA 2.651 57.494 54.840 0.006 0.000 0.753 99 L CB -1.130 40.934 42.059 0.010 0.000 0.890 99 L HN 0.592 nan 8.230 nan 0.000 0.432 100 Q N -0.765 119.037 119.800 0.002 0.000 2.079 100 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 100 Q C 2.298 178.284 176.000 -0.024 0.000 0.974 100 Q CA 1.880 57.680 55.803 -0.006 0.000 0.840 100 Q CB -0.189 28.551 28.738 0.003 0.000 0.898 100 Q HN 0.561 nan 8.270 nan 0.000 0.430 101 I N 1.010 121.564 120.570 -0.026 0.000 2.163 101 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 101 I C 2.555 178.653 176.117 -0.031 0.000 1.085 101 I CA 1.386 62.662 61.300 -0.041 0.000 1.347 101 I CB -0.466 37.515 38.000 -0.032 0.000 1.044 101 I HN 0.230 nan 8.210 nan 0.000 0.408 102 S N 0.420 116.109 115.700 -0.018 0.000 2.465 102 S HA -0.128 4.342 4.470 -0.000 0.000 0.241 102 S C 1.540 176.131 174.600 -0.015 0.000 1.000 102 S CA 1.023 59.215 58.200 -0.014 0.000 0.964 102 S CB -0.343 62.853 63.200 -0.007 0.000 0.763 102 S HN 0.466 nan 8.310 nan 0.000 0.512 103 M N 1.282 120.871 119.600 -0.018 0.000 2.778 103 M HA 0.350 4.830 4.480 -0.000 0.000 0.359 103 M C -0.323 175.962 176.300 -0.025 0.000 1.216 103 M CA -0.217 55.073 55.300 -0.017 0.000 0.935 103 M CB 0.165 32.758 32.600 -0.012 0.000 1.330 103 M HN 0.180 nan 8.290 nan 0.000 0.516 104 N N -0.595 118.084 118.700 -0.034 0.000 2.850 104 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 104 N C -0.069 175.407 175.510 -0.056 0.000 1.060 104 N CA 0.878 53.903 53.050 -0.042 0.000 0.825 104 N CB -1.256 37.212 38.487 -0.030 0.000 1.132 104 N HN 0.534 nan 8.380 nan 0.000 0.564 105 A N 1.227 124.009 122.820 -0.064 0.000 2.440 105 A HA 0.465 4.785 4.320 -0.000 0.000 0.251 105 A C -1.446 176.044 177.584 -0.156 0.000 1.089 105 A CA -0.733 51.253 52.037 -0.086 0.000 0.779 105 A CB 0.185 19.146 19.000 -0.065 0.000 1.022 105 A HN 0.032 nan 8.150 nan 0.000 0.492 106 P HA 0.165 nan 4.420 nan 0.000 0.267 106 P C -0.401 176.561 177.300 -0.564 0.000 1.195 106 P CA 0.081 62.997 63.100 -0.307 0.000 0.773 106 P CB 0.372 31.906 31.700 -0.277 0.000 0.837 107 V N 1.581 121.177 119.914 -0.530 0.000 2.994 107 V HA 0.353 4.473 4.120 -0.000 0.000 0.318 107 V C 0.625 176.371 176.094 -0.580 0.000 1.085 107 V CA -0.243 61.745 62.300 -0.521 0.000 0.998 107 V CB 1.478 33.175 31.823 -0.211 0.000 1.063 107 V HN 0.455 nan 8.190 nan 0.000 0.447 108 F N 1.081 121.032 119.950 0.003 0.000 2.724 108 F HA 0.436 4.963 4.527 0.000 0.000 0.310 108 F C 0.135 175.936 175.800 0.002 0.000 1.107 108 F CA -0.289 57.712 58.000 0.003 0.000 1.218 108 F CB 1.262 40.263 39.000 0.003 0.000 1.042 108 F HN 0.359 nan 8.300 nan 0.000 0.540 109 V N -4.186 115.806 119.914 0.129 0.000 3.206 109 V HA 0.478 4.598 4.120 -0.000 0.000 0.305 109 V C -1.143 174.977 176.094 0.044 0.000 1.257 109 V CA -1.319 61.032 62.300 0.085 0.000 1.057 109 V CB 1.638 33.505 31.823 0.074 0.000 1.075 109 V HN -0.206 nan 8.190 nan 0.000 0.443 110 D N 2.407 122.828 120.400 0.035 0.000 2.363 110 D HA 0.456 5.096 4.640 -0.000 0.000 0.263 110 D C -0.285 176.024 176.300 0.015 0.000 1.258 110 D CA 0.118 54.130 54.000 0.021 0.000 0.907 110 D CB 0.518 41.330 40.800 0.019 0.000 1.107 110 D HN 0.533 nan 8.370 nan 0.000 0.495 111 L N 2.753 123.980 121.223 0.007 0.000 2.454 111 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 111 L C 0.427 177.299 176.870 0.004 0.000 1.139 111 L CA -0.059 54.783 54.840 0.004 0.000 0.911 111 L CB -0.348 41.709 42.059 -0.004 0.000 1.262 111 L HN 0.250 nan 8.230 nan 0.000 0.453 112 E N 2.819 123.023 120.200 0.006 0.000 1.972 112 E HA 0.420 4.770 4.350 -0.000 0.000 0.292 112 E C 1.281 177.882 176.600 0.003 0.000 1.193 112 E CA 0.492 56.895 56.400 0.005 0.000 1.228 112 E CB -0.089 29.615 29.700 0.006 0.000 1.167 112 E HN 0.875 nan 8.360 nan 0.000 0.479 113 G N 1.326 110.127 108.800 0.001 0.000 2.258 113 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 113 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 113 G C 0.208 175.107 174.900 -0.001 0.000 1.006 113 G CA -0.552 44.548 45.100 0.000 0.000 0.620 113 G HN 0.372 nan 8.290 nan 0.000 0.511 114 E N 1.307 121.507 120.200 -0.000 0.000 2.415 114 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 114 E C 1.366 177.963 176.600 -0.004 0.000 0.995 114 E CA 1.118 57.517 56.400 -0.001 0.000 0.915 114 E CB 1.043 30.743 29.700 0.001 0.000 0.951 114 E HN 0.683 nan 8.360 nan 0.000 0.449 115 T N -1.308 113.243 114.554 -0.005 0.000 3.058 115 T HA 0.105 4.455 4.350 -0.000 0.000 0.278 115 T C 0.066 174.762 174.700 -0.007 0.000 0.974 115 T CA -0.491 61.605 62.100 -0.007 0.000 0.893 115 T CB 0.245 69.109 68.868 -0.007 0.000 1.138 115 T HN 0.171 nan 8.240 nan 0.000 0.529 116 D N 2.304 122.701 120.400 -0.005 0.000 2.329 116 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 116 D C -1.672 174.626 176.300 -0.003 0.000 1.088 116 D CA -2.414 51.584 54.000 -0.003 0.000 0.835 116 D CB 2.115 42.915 40.800 -0.001 0.000 1.078 116 D HN -0.126 nan 8.370 nan 0.000 0.495 117 P HA -0.167 nan 4.420 nan 0.000 0.216 117 P C 1.349 178.650 177.300 0.001 0.000 1.153 117 P CA 0.448 63.545 63.100 -0.005 0.000 0.858 117 P CB 0.203 31.900 31.700 -0.006 0.000 0.789 118 L N -0.687 120.538 121.223 0.004 0.000 2.093 118 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 118 L C 2.368 179.243 176.870 0.008 0.000 1.085 118 L CA 1.723 56.568 54.840 0.008 0.000 0.755 118 L CB -0.742 41.321 42.059 0.007 0.000 0.904 118 L HN -0.217 nan 8.230 nan 0.000 0.435 119 R N -0.669 119.834 120.500 0.006 0.000 2.092 119 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 119 R C 2.249 178.555 176.300 0.009 0.000 1.119 119 R CA 1.711 57.815 56.100 0.007 0.000 0.970 119 R CB -0.366 29.936 30.300 0.004 0.000 0.864 119 R HN 0.409 nan 8.270 nan 0.000 0.440 120 I N 0.439 121.013 120.570 0.007 0.000 2.179 120 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 120 I C 2.608 178.737 176.117 0.020 0.000 1.088 120 I CA 1.262 62.568 61.300 0.009 0.000 1.357 120 I CB -0.444 37.556 38.000 -0.002 0.000 1.051 120 I HN 0.165 nan 8.210 nan 0.000 0.409 121 A N 0.758 123.590 122.820 0.019 0.000 1.908 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 121 A C 2.372 179.975 177.584 0.032 0.000 1.181 121 A CA 1.906 53.961 52.037 0.030 0.000 0.627 121 A CB -0.646 18.369 19.000 0.025 0.000 0.818 121 A HN 0.366 nan 8.150 nan 0.000 0.445 122 M N -1.093 118.520 119.600 0.023 0.000 2.117 122 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 122 M C 2.236 178.550 176.300 0.023 0.000 1.065 122 M CA 1.632 56.944 55.300 0.020 0.000 1.114 122 M CB -0.344 32.264 32.600 0.014 0.000 1.361 122 M HN 0.329 nan 8.290 nan 0.000 0.408 123 K N 0.448 120.862 120.400 0.024 0.000 2.063 123 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 123 K C 1.795 178.418 176.600 0.038 0.000 1.048 123 K CA 1.592 57.895 56.287 0.027 0.000 0.928 123 K CB -0.146 32.369 32.500 0.025 0.000 0.713 123 K HN 0.454 nan 8.250 nan 0.000 0.442 124 E N 0.617 120.848 120.200 0.051 0.000 2.085 124 E HA -0.226 4.125 4.350 -0.000 0.000 0.194 124 E C 2.048 178.679 176.600 0.052 0.000 0.994 124 E CA 0.937 57.380 56.400 0.072 0.000 0.801 124 E CB -0.135 29.630 29.700 0.108 0.000 0.743 124 E HN 0.124 nan 8.360 nan 0.000 0.453 125 L N 1.288 122.535 121.223 0.041 0.000 1.994 125 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 125 L C 2.331 179.213 176.870 0.021 0.000 1.071 125 L CA 2.105 56.962 54.840 0.028 0.000 0.745 125 L CB -0.850 41.223 42.059 0.024 0.000 0.892 125 L HN 0.043 nan 8.230 nan 0.000 0.431 126 A N -0.733 122.099 122.820 0.020 0.000 1.884 126 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 126 A C 2.067 179.661 177.584 0.015 0.000 1.197 126 A CA 2.261 54.307 52.037 0.016 0.000 0.637 126 A CB -0.799 18.211 19.000 0.016 0.000 0.827 126 A HN 0.647 nan 8.150 nan 0.000 0.450 127 E N -0.510 119.702 120.200 0.020 0.000 2.403 127 E HA 0.081 4.431 4.350 -0.000 0.000 0.188 127 E C -0.532 176.076 176.600 0.012 0.000 1.056 127 E CA -0.265 56.145 56.400 0.018 0.000 0.892 127 E CB 0.132 29.847 29.700 0.025 0.000 1.049 127 E HN 0.315 nan 8.360 nan 0.000 0.465 128 K N 0.585 120.991 120.400 0.010 0.000 3.148 128 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 128 K C -0.332 176.260 176.600 -0.014 0.000 0.996 128 K CA 0.748 57.035 56.287 -0.001 0.000 0.737 128 K CB -1.323 31.173 32.500 -0.007 0.000 1.308 128 K HN 0.160 nan 8.250 nan 0.000 0.470 129 K N 0.500 120.898 120.400 -0.003 0.000 3.084 129 K HA 0.343 4.663 4.320 -0.000 0.000 0.210 129 K C -0.127 176.457 176.600 -0.027 0.000 1.137 129 K CA -0.162 56.100 56.287 -0.041 0.000 1.010 129 K CB 0.627 33.120 32.500 -0.012 0.000 0.806 129 K HN 0.163 nan 8.250 nan 0.000 0.460 130 I N 2.833 123.399 120.570 -0.006 0.000 2.330 130 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 130 I C -1.977 174.127 176.117 -0.021 0.000 1.025 130 I CA -2.130 59.184 61.300 0.024 0.000 1.197 130 I CB 1.157 39.190 38.000 0.055 0.000 1.358 130 I HN -0.056 nan 8.210 nan 0.000 0.467 131 P HA 0.247 nan 4.420 nan 0.000 0.226 131 P C -0.687 176.607 177.300 -0.009 0.000 1.783 131 P CA 0.225 63.285 63.100 -0.067 0.000 0.980 131 P CB -0.035 31.586 31.700 -0.131 0.000 1.967 132 L N 0.403 121.630 121.223 0.007 0.000 2.323 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 132 L C -0.024 176.858 176.870 0.020 0.000 1.012 132 L CA -1.304 53.547 54.840 0.018 0.000 0.820 132 L CB 2.441 44.518 42.059 0.031 0.000 1.334 132 L HN -0.199 nan 8.230 nan 0.000 0.427 133 V N 2.016 121.941 119.914 0.019 0.000 2.680 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 133 V C -0.345 175.765 176.094 0.028 0.000 1.052 133 V CA -0.488 61.830 62.300 0.029 0.000 0.908 133 V CB 2.304 34.133 31.823 0.011 0.000 1.001 133 V HN 0.463 nan 8.190 nan 0.000 0.431 134 I N 3.904 124.510 120.570 0.060 0.000 2.321 134 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 134 I C 0.306 176.438 176.117 0.026 0.000 0.998 134 I CA -0.279 61.046 61.300 0.042 0.000 1.227 134 I CB 1.178 39.208 38.000 0.050 0.000 1.368 134 I HN 0.542 nan 8.210 nan 0.000 0.466 135 R N 7.116 127.566 120.500 -0.084 0.000 2.204 135 R HA 0.400 4.740 4.340 -0.000 0.000 0.341 135 R C -0.642 175.453 176.300 -0.341 0.000 1.035 135 R CA -0.555 55.388 56.100 -0.261 0.000 0.887 135 R CB 0.468 30.480 30.300 -0.480 0.000 1.114 135 R HN 0.547 nan 8.270 nan 0.000 0.473 136 R N 3.939 124.332 120.500 -0.179 0.000 2.234 136 R HA 0.150 4.490 4.340 -0.000 0.000 0.324 136 R C -0.944 175.249 176.300 -0.177 0.000 1.054 136 R CA -0.329 55.709 56.100 -0.103 0.000 0.912 136 R CB 0.863 31.190 30.300 0.044 0.000 1.030 136 R HN 0.499 nan 8.270 nan 0.000 0.455 137 Y N 2.975 123.354 120.300 0.133 0.000 2.327 137 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 137 Y C 0.664 176.634 175.900 0.117 0.000 1.035 137 Y CA -0.622 57.570 58.100 0.152 0.000 1.165 137 Y CB 0.909 39.434 38.460 0.108 0.000 1.181 137 Y HN 0.268 nan 8.280 nan 0.000 0.494 138 L N 5.574 126.952 121.223 0.259 0.000 2.439 138 L HA 0.193 4.533 4.340 -0.000 0.000 0.261 138 L C -1.352 175.611 176.870 0.154 0.000 1.153 138 L CA -1.803 53.137 54.840 0.166 0.000 0.808 138 L CB 0.702 42.834 42.059 0.121 0.000 1.126 138 L HN 0.466 nan 8.230 nan 0.000 0.460 139 P HA -0.187 nan 4.420 nan 0.000 0.216 139 P C 0.624 177.964 177.300 0.067 0.000 1.150 139 P CA 1.186 64.330 63.100 0.074 0.000 0.843 139 P CB -0.026 31.704 31.700 0.051 0.000 0.787 140 D N -1.593 118.847 120.400 0.067 0.000 2.323 140 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 140 D C 1.347 177.690 176.300 0.071 0.000 1.129 140 D CA 0.587 54.620 54.000 0.055 0.000 0.865 140 D CB -0.701 40.123 40.800 0.041 0.000 0.913 140 D HN 0.261 nan 8.370 nan 0.000 0.517 141 G N 0.688 109.555 108.800 0.112 0.000 2.320 141 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.242 141 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.242 141 G C 0.591 175.636 174.900 0.242 0.000 1.033 141 G CA 0.493 45.685 45.100 0.153 0.000 0.620 141 G HN 0.792 nan 8.290 nan 0.000 0.517 142 S N 0.521 116.305 115.700 0.141 0.000 2.598 142 S HA 0.668 5.138 4.470 -0.000 0.000 0.256 142 S C -0.099 174.607 174.600 0.176 0.000 1.350 142 S CA 0.686 58.914 58.200 0.046 0.000 0.984 142 S CB 1.052 64.216 63.200 -0.059 0.000 0.930 142 S HN 1.915 nan 8.310 nan 0.000 0.577 143 F N -2.690 117.290 119.950 0.049 0.000 2.665 143 F HA 0.713 5.240 4.527 0.000 0.000 0.308 143 F C -1.218 174.555 175.800 -0.046 0.000 1.112 143 F CA -1.133 56.831 58.000 -0.060 0.000 0.972 143 F CB 0.948 39.795 39.000 -0.255 0.000 1.295 143 F HN 0.630 nan 8.300 nan 0.000 0.440 144 E N 1.640 122.035 120.200 0.324 0.000 2.199 144 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 144 E C -1.602 175.187 176.600 0.315 0.000 0.899 144 E CA -1.032 55.539 56.400 0.285 0.000 0.772 144 E CB 2.064 31.982 29.700 0.363 0.000 1.155 144 E HN 0.488 nan 8.360 nan 0.000 0.408 145 D N 2.166 122.664 120.400 0.163 0.000 2.303 145 D HA 0.303 4.943 4.640 -0.000 0.000 0.236 145 D C -1.197 175.080 176.300 -0.039 0.000 1.068 145 D CA -0.211 53.850 54.000 0.101 0.000 0.830 145 D CB 0.610 41.440 40.800 0.049 0.000 1.109 145 D HN 0.217 nan 8.370 nan 0.000 0.496 146 W N 1.411 122.703 121.300 -0.014 0.000 2.683 146 W HA 0.292 4.952 4.660 -0.000 0.000 0.329 146 W C 0.314 176.818 176.519 -0.025 0.000 1.037 146 W CA -0.917 56.417 57.345 -0.018 0.000 1.232 146 W CB 1.120 30.570 29.460 -0.017 0.000 1.390 146 W HN 0.185 nan 8.180 nan 0.000 0.465 147 S N 0.534 116.330 115.700 0.159 0.000 2.576 147 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 147 S C 0.711 175.373 174.600 0.102 0.000 1.339 147 S CA -0.687 57.566 58.200 0.089 0.000 1.039 147 S CB 1.330 64.551 63.200 0.035 0.000 0.902 147 S HN 0.391 nan 8.310 nan 0.000 0.516 148 V N 2.125 122.075 119.914 0.060 0.000 2.392 148 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 148 V C 2.777 178.890 176.094 0.033 0.000 1.059 148 V CA 2.401 64.727 62.300 0.044 0.000 1.051 148 V CB -1.277 30.564 31.823 0.029 0.000 0.658 148 V HN 1.096 nan 8.190 nan 0.000 0.455 149 E N 0.261 120.473 120.200 0.020 0.000 2.085 149 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 149 E C 2.195 178.805 176.600 0.017 0.000 0.994 149 E CA 1.966 58.370 56.400 0.005 0.000 0.801 149 E CB -0.168 29.524 29.700 -0.014 0.000 0.743 149 E HN 0.759 nan 8.360 nan 0.000 0.453 150 E N 0.216 120.444 120.200 0.046 0.000 2.028 150 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 150 E C 0.372 177.020 176.600 0.081 0.000 0.988 150 E CA 0.348 56.794 56.400 0.075 0.000 0.799 150 E CB -0.040 29.739 29.700 0.131 0.000 0.755 150 E HN 0.235 nan 8.360 nan 0.000 0.447 151 L N 1.907 123.184 121.223 0.090 0.000 2.514 151 L HA 0.036 4.376 4.340 -0.000 0.000 0.280 151 L C 0.163 176.986 176.870 -0.078 0.000 1.223 151 L CA -0.014 54.825 54.840 -0.002 0.000 0.864 151 L CB 0.337 42.382 42.059 -0.024 0.000 1.118 151 L HN 0.182 nan 8.230 nan 0.000 0.494 152 I N 3.045 123.495 120.570 -0.201 0.000 2.441 152 I HA 0.092 4.261 4.170 -0.000 0.000 0.287 152 I C -0.087 175.984 176.117 -0.076 0.000 1.049 152 I CA -0.205 60.963 61.300 -0.219 0.000 1.381 152 I CB 1.267 38.938 38.000 -0.548 0.000 1.409 152 I HN 0.218 nan 8.210 nan 0.000 0.523 153 V N 5.267 125.176 119.914 -0.009 0.000 2.240 153 V HA 0.245 4.365 4.120 -0.000 0.000 0.265 153 V C -0.611 175.524 176.094 0.069 0.000 1.073 153 V CA -0.231 62.089 62.300 0.035 0.000 0.857 153 V CB 0.497 32.328 31.823 0.014 0.000 1.114 153 V HN 0.673 nan 8.190 nan 0.000 0.469 154 D N 4.171 124.652 120.400 0.136 0.000 2.696 154 D HA 0.666 5.306 4.640 -0.000 0.000 0.251 154 D C -0.755 175.577 176.300 0.054 0.000 1.188 154 D CA -0.154 53.911 54.000 0.108 0.000 0.876 154 D CB 1.403 42.307 40.800 0.174 0.000 1.334 154 D HN 0.306 nan 8.370 nan 0.000 0.540 155 L N 0.000 121.226 121.223 0.006 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 155 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502