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 2xg7_1_C DATA FIRST_RESID 77 DATA SEQUENCE AQKGFQDVEA QAATCNHTVM ALMASLDAEK AQGQKKVEEL EGEITTLNHK DATA SEQUENCE LQDASAEVER LRRENQVLSV RIADK 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 77 A HA 0.000 nan 4.320 nan 0.000 0.000 77 A C 0.000 177.627 177.584 0.071 0.000 0.000 77 A CA 0.000 52.063 52.037 0.043 0.000 0.000 77 A CB 0.000 19.023 19.000 0.039 0.000 0.000 78 Q N 0.549 120.383 119.800 0.057 0.000 2.124 78 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 78 Q C 1.880 177.963 176.000 0.139 0.000 0.977 78 Q CA 2.033 57.882 55.803 0.076 0.000 0.850 78 Q CB -0.109 28.636 28.738 0.011 0.000 0.901 78 Q HN 0.477 nan 8.270 nan 0.000 0.429 79 K N -0.063 120.391 120.400 0.090 0.000 2.063 79 K HA -0.123 4.197 4.320 0.000 0.000 0.208 79 K C 1.855 178.510 176.600 0.091 0.000 1.048 79 K CA 1.690 58.026 56.287 0.083 0.000 0.928 79 K CB -0.844 31.685 32.500 0.049 0.000 0.713 79 K HN 0.374 nan 8.250 nan 0.000 0.442 80 G N -0.135 108.716 108.800 0.086 0.000 2.442 80 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 80 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 80 G C 1.486 176.436 174.900 0.084 0.000 1.141 80 G CA 0.928 46.069 45.100 0.069 0.000 0.763 80 G HN 0.434 nan 8.290 nan 0.000 0.554 81 F N 0.899 120.850 119.950 0.002 0.000 2.134 81 F HA -0.078 4.449 4.527 0.000 0.000 0.299 81 F C 2.835 178.637 175.800 0.004 0.000 1.097 81 F CA 1.825 59.827 58.000 0.003 0.000 1.264 81 F CB 0.041 39.042 39.000 0.003 0.000 1.001 81 F HN 0.066 nan 8.300 nan 0.000 0.479 82 Q N 0.627 120.532 119.800 0.175 0.000 2.046 82 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 82 Q C 1.861 177.824 176.000 -0.062 0.000 0.975 82 Q CA 1.940 57.785 55.803 0.071 0.000 0.836 82 Q CB -0.678 28.140 28.738 0.134 0.000 0.896 82 Q HN 0.467 nan 8.270 nan 0.000 0.428 83 D N -0.320 120.059 120.400 -0.035 0.000 2.144 83 D HA -0.106 4.534 4.640 0.000 0.000 0.199 83 D C 2.012 178.260 176.300 -0.087 0.000 0.984 83 D CA 0.744 54.718 54.000 -0.044 0.000 0.834 83 D CB -0.062 40.727 40.800 -0.018 0.000 0.955 83 D HN 0.035 nan 8.370 nan 0.000 0.465 84 V N 0.682 120.515 119.914 -0.135 0.000 2.407 84 V HA -0.160 3.960 4.120 0.000 0.000 0.245 84 V C 2.382 178.346 176.094 -0.216 0.000 1.041 84 V CA 1.450 63.655 62.300 -0.158 0.000 1.040 84 V CB -0.400 31.328 31.823 -0.160 0.000 0.671 84 V HN 0.225 nan 8.190 nan 0.000 0.455 85 E N 0.775 120.757 120.200 -0.363 0.000 2.058 85 E HA -0.279 4.071 4.350 0.000 0.000 0.194 85 E C 2.216 178.719 176.600 -0.162 0.000 0.997 85 E CA 1.717 57.911 56.400 -0.344 0.000 0.801 85 E CB -0.229 29.179 29.700 -0.488 0.000 0.746 85 E HN 0.533 nan 8.360 nan 0.000 0.450 86 A N 1.335 124.081 122.820 -0.124 0.000 1.865 86 A HA -0.304 4.016 4.320 0.000 0.000 0.217 86 A C 2.225 179.779 177.584 -0.052 0.000 1.191 86 A CA 1.991 53.990 52.037 -0.063 0.000 0.623 86 A CB -0.964 18.008 19.000 -0.047 0.000 0.826 86 A HN 0.530 nan 8.150 nan 0.000 0.444 87 Q N -0.509 119.254 119.800 -0.061 0.000 2.173 87 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 87 Q C 2.061 178.039 176.000 -0.036 0.000 0.989 87 Q CA 2.023 57.799 55.803 -0.045 0.000 0.872 87 Q CB -0.350 28.359 28.738 -0.049 0.000 0.909 87 Q HN 0.624 nan 8.270 nan 0.000 0.420 88 A N 0.394 123.183 122.820 -0.052 0.000 1.929 88 A HA 0.031 4.351 4.320 0.000 0.000 0.216 88 A C 2.263 179.841 177.584 -0.011 0.000 1.176 88 A CA 1.305 53.319 52.037 -0.039 0.000 0.628 88 A CB -0.791 18.171 19.000 -0.063 0.000 0.816 88 A HN 0.562 nan 8.150 nan 0.000 0.444 89 A N -0.571 122.246 122.820 -0.004 0.000 1.877 89 A HA -0.111 4.209 4.320 0.000 0.000 0.216 89 A C 2.315 179.958 177.584 0.099 0.000 1.186 89 A CA 2.399 54.464 52.037 0.047 0.000 0.620 89 A CB -1.421 17.605 19.000 0.044 0.000 0.822 89 A HN 0.417 nan 8.150 nan 0.000 0.443 90 T N -0.818 113.763 114.554 0.046 0.000 2.635 90 T HA -0.260 4.090 4.350 0.000 0.000 0.267 90 T C 1.994 176.731 174.700 0.062 0.000 1.040 90 T CA 1.628 63.749 62.100 0.035 0.000 1.156 90 T CB -1.015 67.848 68.868 -0.008 0.000 0.863 90 T HN 0.650 nan 8.240 nan 0.000 0.430 91 C N 2.111 121.431 119.300 0.033 0.000 2.413 91 C HA -0.101 4.359 4.460 0.000 0.000 0.276 91 C C 2.702 177.715 174.990 0.038 0.000 1.248 91 C CA 1.110 60.143 59.018 0.026 0.000 1.742 91 C CB -1.521 26.222 27.740 0.006 0.000 2.017 91 C HN 0.522 nan 8.230 nan 0.000 0.481 92 N N -0.089 118.634 118.700 0.039 0.000 2.120 92 N HA -0.146 4.594 4.740 0.000 0.000 0.188 92 N C 1.527 177.047 175.510 0.016 0.000 1.024 92 N CA 1.941 54.999 53.050 0.014 0.000 0.852 92 N CB -0.726 37.756 38.487 -0.008 0.000 1.003 92 N HN 0.738 nan 8.380 nan 0.000 0.424 93 H N -0.823 118.240 119.070 -0.012 0.000 2.352 93 H HA -0.024 4.532 4.556 0.000 0.000 0.299 93 H C 1.781 177.104 175.328 -0.008 0.000 1.097 93 H CA 2.218 58.261 56.048 -0.009 0.000 1.311 93 H CB -0.250 29.506 29.762 -0.009 0.000 1.377 93 H HN 0.209 nan 8.280 nan 0.000 0.504 94 T N -0.561 114.071 114.554 0.129 0.000 2.746 94 T HA -0.150 4.200 4.350 0.000 0.000 0.267 94 T C 2.267 176.988 174.700 0.036 0.000 1.039 94 T CA 1.248 63.387 62.100 0.065 0.000 1.142 94 T CB -0.465 68.427 68.868 0.041 0.000 0.866 94 T HN 0.085 nan 8.240 nan 0.000 0.444 95 V N 1.657 121.585 119.914 0.024 0.000 2.343 95 V HA -0.169 3.951 4.120 0.000 0.000 0.247 95 V C 2.591 178.684 176.094 -0.002 0.000 1.051 95 V CA 1.393 63.696 62.300 0.006 0.000 1.036 95 V CB -0.486 31.336 31.823 -0.002 0.000 0.654 95 V HN 0.442 nan 8.190 nan 0.000 0.451 96 M N -0.491 119.102 119.600 -0.013 0.000 2.117 96 M HA -0.149 4.331 4.480 0.000 0.000 0.262 96 M C 2.393 178.689 176.300 -0.007 0.000 1.065 96 M CA 2.205 57.489 55.300 -0.027 0.000 1.114 96 M CB -1.430 31.128 32.600 -0.070 0.000 1.361 96 M HN 0.420 nan 8.290 nan 0.000 0.408 97 A N 0.321 123.149 122.820 0.014 0.000 1.902 97 A HA -0.126 4.194 4.320 0.000 0.000 0.217 97 A C 2.278 179.870 177.584 0.012 0.000 1.181 97 A CA 1.250 53.300 52.037 0.022 0.000 0.623 97 A CB -0.875 18.148 19.000 0.039 0.000 0.818 97 A HN 0.474 nan 8.150 nan 0.000 0.443 98 L N -1.432 119.797 121.223 0.010 0.000 2.083 98 L HA -0.198 4.142 4.340 0.000 0.000 0.209 98 L C 2.879 179.750 176.870 0.002 0.000 1.083 98 L CA 1.088 55.931 54.840 0.006 0.000 0.752 98 L CB -0.541 41.521 42.059 0.005 0.000 0.899 98 L HN 0.348 nan 8.230 nan 0.000 0.433 99 M N 0.041 119.641 119.600 -0.001 0.000 2.065 99 M HA -0.185 4.295 4.480 0.000 0.000 0.259 99 M C 2.602 178.900 176.300 -0.003 0.000 1.071 99 M CA 2.243 57.541 55.300 -0.004 0.000 1.109 99 M CB -1.162 31.433 32.600 -0.008 0.000 1.313 99 M HN 0.274 nan 8.290 nan 0.000 0.408 100 A N -0.515 122.303 122.820 -0.003 0.000 1.927 100 A HA -0.210 4.110 4.320 0.000 0.000 0.220 100 A C 2.383 179.968 177.584 0.000 0.000 1.185 100 A CA 2.509 54.545 52.037 -0.001 0.000 0.639 100 A CB -0.974 18.026 19.000 0.001 0.000 0.820 100 A HN 0.574 nan 8.150 nan 0.000 0.451 101 S N -0.492 115.209 115.700 0.002 0.000 2.363 101 S HA -0.158 4.312 4.470 0.000 0.000 0.218 101 S C 1.865 176.466 174.600 0.001 0.000 1.035 101 S CA 1.357 59.558 58.200 0.002 0.000 1.043 101 S CB -0.678 62.524 63.200 0.004 0.000 0.986 101 S HN 0.499 nan 8.310 nan 0.000 0.423 102 L N 2.647 123.871 121.223 0.001 0.000 2.010 102 L HA -0.243 4.097 4.340 0.000 0.000 0.219 102 L C 1.610 178.479 176.870 -0.001 0.000 1.077 102 L CA 2.092 56.932 54.840 -0.000 0.000 0.773 102 L CB -1.532 40.527 42.059 -0.001 0.000 0.892 102 L HN 0.179 nan 8.230 nan 0.000 0.436 103 D N -0.414 119.985 120.400 -0.001 0.000 2.133 103 D HA -0.195 4.445 4.640 0.000 0.000 0.195 103 D C 2.186 178.486 176.300 -0.001 0.000 0.997 103 D CA 1.729 55.728 54.000 -0.002 0.000 0.840 103 D CB -0.324 40.474 40.800 -0.002 0.000 0.947 103 D HN 0.543 nan 8.370 nan 0.000 0.452 104 A N 0.485 123.304 122.820 -0.000 0.000 1.877 104 A HA -0.203 4.117 4.320 0.000 0.000 0.216 104 A C 2.153 179.737 177.584 0.000 0.000 1.186 104 A CA 1.883 53.920 52.037 0.000 0.000 0.620 104 A CB -0.608 18.392 19.000 0.001 0.000 0.822 104 A HN 0.169 nan 8.150 nan 0.000 0.443 105 E N 0.327 120.527 120.200 0.000 0.000 2.110 105 E HA -0.163 4.187 4.350 0.000 0.000 0.193 105 E C 1.887 178.487 176.600 0.000 0.000 0.988 105 E CA 1.780 58.181 56.400 0.000 0.000 0.804 105 E CB -0.217 29.483 29.700 0.001 0.000 0.745 105 E HN 0.643 nan 8.360 nan 0.000 0.458 106 K N -0.190 120.210 120.400 -0.000 0.000 2.097 106 K HA -0.052 4.268 4.320 0.000 0.000 0.206 106 K C 2.161 178.761 176.600 -0.000 0.000 1.049 106 K CA 1.109 57.395 56.287 -0.000 0.000 0.933 106 K CB -0.185 32.315 32.500 -0.001 0.000 0.717 106 K HN 0.175 nan 8.250 nan 0.000 0.442 107 A N 1.438 124.258 122.820 -0.000 0.000 1.873 107 A HA -0.246 4.074 4.320 0.000 0.000 0.215 107 A C 2.196 179.779 177.584 -0.000 0.000 1.186 107 A CA 1.477 53.514 52.037 -0.001 0.000 0.616 107 A CB -0.521 18.478 19.000 -0.001 0.000 0.823 107 A HN 0.346 nan 8.150 nan 0.000 0.442 108 Q N -0.679 119.121 119.800 -0.000 0.000 1.993 108 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 108 Q C 2.151 178.151 176.000 0.000 0.000 0.984 108 Q CA 1.751 57.554 55.803 -0.000 0.000 0.837 108 Q CB -0.623 28.115 28.738 0.000 0.000 0.902 108 Q HN 0.559 nan 8.270 nan 0.000 0.423 109 G N 0.709 109.509 108.800 0.000 0.000 2.529 109 G HA2 -0.410 3.550 3.960 0.000 0.000 0.219 109 G HA3 -0.410 3.550 3.960 0.000 0.000 0.219 109 G C 1.260 176.160 174.900 0.000 0.000 1.177 109 G CA 1.219 46.319 45.100 0.000 0.000 0.773 109 G HN 0.519 nan 8.290 nan 0.000 0.573 110 Q N -0.109 119.691 119.800 0.000 0.000 2.096 110 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 110 Q C 2.532 178.532 176.000 -0.000 0.000 0.982 110 Q CA 1.815 57.618 55.803 0.000 0.000 0.850 110 Q CB -0.183 28.555 28.738 -0.000 0.000 0.901 110 Q HN 0.506 nan 8.270 nan 0.000 0.422 111 K N -0.178 120.222 120.400 -0.000 0.000 2.057 111 K HA -0.173 4.147 4.320 0.000 0.000 0.206 111 K C 1.964 178.564 176.600 -0.000 0.000 1.050 111 K CA 1.206 57.493 56.287 -0.001 0.000 0.935 111 K CB 0.125 32.624 32.500 -0.001 0.000 0.715 111 K HN -0.041 nan 8.250 nan 0.000 0.439 112 K N 0.540 120.940 120.400 -0.000 0.000 2.009 112 K HA -0.096 4.224 4.320 0.000 0.000 0.210 112 K C 1.902 178.503 176.600 0.001 0.000 1.049 112 K CA 1.088 57.375 56.287 0.000 0.000 0.929 112 K CB -0.546 31.954 32.500 0.000 0.000 0.714 112 K HN -0.054 nan 8.250 nan 0.000 0.440 113 V N 1.085 120.999 119.914 0.001 0.000 2.392 113 V HA -0.282 3.838 4.120 0.000 0.000 0.249 113 V C 1.980 178.075 176.094 0.002 0.000 1.059 113 V CA 1.934 64.235 62.300 0.002 0.000 1.051 113 V CB -0.433 31.391 31.823 0.002 0.000 0.658 113 V HN 0.384 nan 8.190 nan 0.000 0.455 114 E N -0.325 119.875 120.200 0.001 0.000 2.072 114 E HA -0.206 4.144 4.350 0.000 0.000 0.191 114 E C 2.292 178.892 176.600 -0.000 0.000 0.985 114 E CA 1.282 57.682 56.400 0.000 0.000 0.801 114 E CB -0.097 29.603 29.700 -0.001 0.000 0.750 114 E HN 0.688 nan 8.360 nan 0.000 0.452 115 E N 0.532 120.732 120.200 -0.001 0.000 2.051 115 E HA -0.196 4.154 4.350 0.000 0.000 0.192 115 E C 2.206 178.806 176.600 0.000 0.000 0.991 115 E CA 0.910 57.309 56.400 -0.001 0.000 0.799 115 E CB -0.094 29.606 29.700 -0.001 0.000 0.748 115 E HN 0.260 nan 8.360 nan 0.000 0.449 116 L N 0.966 122.190 121.223 0.002 0.000 2.046 116 L HA -0.194 4.146 4.340 0.000 0.000 0.208 116 L C 2.396 179.270 176.870 0.005 0.000 1.077 116 L CA 1.226 56.068 54.840 0.003 0.000 0.747 116 L CB -0.568 41.493 42.059 0.004 0.000 0.896 116 L HN 0.166 nan 8.230 nan 0.000 0.432 117 E N 0.342 120.545 120.200 0.005 0.000 2.049 117 E HA -0.210 4.140 4.350 0.000 0.000 0.198 117 E C 2.202 178.807 176.600 0.009 0.000 1.007 117 E CA 1.301 57.706 56.400 0.008 0.000 0.809 117 E CB -0.352 29.351 29.700 0.006 0.000 0.749 117 E HN 0.573 nan 8.360 nan 0.000 0.450 118 G N 1.091 109.893 108.800 0.003 0.000 2.422 118 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 118 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 118 G C 1.239 176.139 174.900 0.001 0.000 1.146 118 G CA 0.644 45.743 45.100 -0.001 0.000 0.769 118 G HN 0.239 nan 8.290 nan 0.000 0.547 119 E N -0.060 120.142 120.200 0.003 0.000 2.152 119 E HA 0.013 4.363 4.350 0.000 0.000 0.192 119 E C 2.366 178.975 176.600 0.015 0.000 0.983 119 E CA 0.311 56.715 56.400 0.006 0.000 0.818 119 E CB -0.060 29.643 29.700 0.005 0.000 0.758 119 E HN 0.477 nan 8.360 nan 0.000 0.467 120 I N 1.041 121.621 120.570 0.017 0.000 2.439 120 I HA -0.188 3.982 4.170 0.000 0.000 0.251 120 I C 2.175 178.316 176.117 0.040 0.000 1.139 120 I CA 0.918 62.232 61.300 0.023 0.000 1.438 120 I CB -0.124 37.887 38.000 0.019 0.000 1.085 120 I HN 0.083 nan 8.210 nan 0.000 0.427 121 T N -0.096 114.483 114.554 0.042 0.000 2.732 121 T HA -0.153 4.197 4.350 0.000 0.000 0.261 121 T C 2.044 176.812 174.700 0.112 0.000 1.040 121 T CA 2.083 64.230 62.100 0.078 0.000 1.145 121 T CB -0.556 68.340 68.868 0.047 0.000 0.866 121 T HN 0.505 nan 8.240 nan 0.000 0.427 122 T N 1.743 116.322 114.554 0.042 0.000 2.746 122 T HA -0.014 4.336 4.350 0.000 0.000 0.267 122 T C 2.058 176.802 174.700 0.073 0.000 1.039 122 T CA 0.824 62.943 62.100 0.030 0.000 1.142 122 T CB -0.953 67.909 68.868 -0.009 0.000 0.866 122 T HN 0.185 nan 8.240 nan 0.000 0.444 123 L N 1.359 122.612 121.223 0.050 0.000 2.010 123 L HA -0.240 4.100 4.340 0.000 0.000 0.219 123 L C 3.040 179.943 176.870 0.056 0.000 1.077 123 L CA 1.910 56.776 54.840 0.043 0.000 0.773 123 L CB -0.722 41.355 42.059 0.030 0.000 0.892 123 L HN 0.353 nan 8.230 nan 0.000 0.436 124 N N -0.869 117.873 118.700 0.069 0.000 2.018 124 N HA -0.247 4.493 4.740 0.000 0.000 0.196 124 N C 1.789 177.330 175.510 0.051 0.000 1.043 124 N CA 1.820 54.902 53.050 0.053 0.000 0.856 124 N CB -0.582 37.937 38.487 0.054 0.000 1.042 124 N HN 0.411 nan 8.380 nan 0.000 0.423 125 H N 1.004 120.074 119.070 -0.000 0.000 2.394 125 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 125 H C 1.906 177.234 175.328 -0.000 0.000 1.113 125 H CA 1.441 57.489 56.048 -0.000 0.000 1.277 125 H CB 0.169 29.931 29.762 -0.000 0.000 1.370 125 H HN 0.065 nan 8.280 nan 0.000 0.506 126 K N -0.044 120.425 120.400 0.115 0.000 2.155 126 K HA -0.056 4.264 4.320 0.000 0.000 0.203 126 K C 2.077 178.695 176.600 0.029 0.000 1.052 126 K CA 0.409 56.732 56.287 0.060 0.000 0.948 126 K CB -0.442 32.086 32.500 0.047 0.000 0.728 126 K HN 0.222 nan 8.250 nan 0.000 0.448 127 L N 1.513 122.748 121.223 0.020 0.000 2.156 127 L HA -0.096 4.244 4.340 0.000 0.000 0.208 127 L C 2.029 178.891 176.870 -0.015 0.000 1.095 127 L CA 1.547 56.388 54.840 0.002 0.000 0.770 127 L CB -0.297 41.762 42.059 0.000 0.000 0.914 127 L HN 0.086 nan 8.230 nan 0.000 0.439 128 Q N -0.518 119.262 119.800 -0.034 0.000 2.016 128 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 128 Q C 1.828 177.809 176.000 -0.031 0.000 0.978 128 Q CA 1.935 57.704 55.803 -0.056 0.000 0.833 128 Q CB -0.126 28.538 28.738 -0.123 0.000 0.895 128 Q HN 0.446 nan 8.270 nan 0.000 0.427 129 D N 0.431 120.823 120.400 -0.013 0.000 2.133 129 D HA -0.237 4.403 4.640 0.000 0.000 0.192 129 D C 1.644 177.944 176.300 -0.000 0.000 1.001 129 D CA 1.561 55.562 54.000 0.002 0.000 0.844 129 D CB -0.453 40.360 40.800 0.020 0.000 0.944 129 D HN 0.325 nan 8.370 nan 0.000 0.447 130 A N 0.577 123.397 122.820 0.001 0.000 1.834 130 A HA -0.192 4.128 4.320 0.000 0.000 0.216 130 A C 2.439 180.021 177.584 -0.004 0.000 1.203 130 A CA 2.326 54.363 52.037 -0.000 0.000 0.621 130 A CB -0.980 18.021 19.000 0.001 0.000 0.841 130 A HN 0.197 nan 8.150 nan 0.000 0.446 131 S N -0.133 115.562 115.700 -0.008 0.000 2.402 131 S HA -0.096 4.374 4.470 0.000 0.000 0.233 131 S C 2.177 176.771 174.600 -0.010 0.000 1.030 131 S CA 1.262 59.456 58.200 -0.010 0.000 1.003 131 S CB -0.507 62.685 63.200 -0.014 0.000 0.813 131 S HN 0.803 nan 8.310 nan 0.000 0.477 132 A N 1.446 124.259 122.820 -0.012 0.000 1.855 132 A HA -0.114 4.206 4.320 0.000 0.000 0.215 132 A C 2.038 179.618 177.584 -0.006 0.000 1.191 132 A CA 1.790 53.821 52.037 -0.010 0.000 0.613 132 A CB -0.740 18.253 19.000 -0.012 0.000 0.829 132 A HN 0.429 nan 8.150 nan 0.000 0.442 133 E N -0.068 120.130 120.200 -0.004 0.000 2.097 133 E HA -0.153 4.197 4.350 0.000 0.000 0.196 133 E C 1.836 178.434 176.600 -0.002 0.000 1.000 133 E CA 1.657 58.056 56.400 -0.002 0.000 0.804 133 E CB -0.398 29.303 29.700 0.000 0.000 0.740 133 E HN 0.285 nan 8.360 nan 0.000 0.454 134 V N 0.425 120.337 119.914 -0.003 0.000 2.237 134 V HA -0.247 3.873 4.120 0.000 0.000 0.245 134 V C 2.415 178.507 176.094 -0.003 0.000 1.046 134 V CA 2.188 64.486 62.300 -0.003 0.000 1.007 134 V CB -0.763 31.058 31.823 -0.004 0.000 0.638 134 V HN 0.338 nan 8.190 nan 0.000 0.445 135 E N 0.717 120.914 120.200 -0.005 0.000 2.118 135 E HA -0.263 4.087 4.350 0.000 0.000 0.195 135 E C 2.301 178.898 176.600 -0.004 0.000 0.992 135 E CA 1.773 58.170 56.400 -0.005 0.000 0.804 135 E CB -0.379 29.317 29.700 -0.006 0.000 0.741 135 E HN 0.457 nan 8.360 nan 0.000 0.458 136 R N -0.147 120.351 120.500 -0.004 0.000 2.083 136 R HA -0.121 4.219 4.340 0.000 0.000 0.237 136 R C 2.390 178.689 176.300 -0.002 0.000 1.137 136 R CA 1.690 57.788 56.100 -0.003 0.000 0.951 136 R CB -0.354 29.945 30.300 -0.002 0.000 0.851 136 R HN 0.305 nan 8.270 nan 0.000 0.434 137 L N 0.106 121.328 121.223 -0.002 0.000 2.056 137 L HA -0.120 4.220 4.340 0.000 0.000 0.207 137 L C 2.792 179.661 176.870 -0.001 0.000 1.078 137 L CA 1.270 56.110 54.840 -0.001 0.000 0.749 137 L CB -0.453 41.605 42.059 -0.001 0.000 0.901 137 L HN 0.208 nan 8.230 nan 0.000 0.433 138 R N -0.365 120.134 120.500 -0.002 0.000 2.103 138 R HA -0.169 4.171 4.340 0.000 0.000 0.242 138 R C 2.485 178.784 176.300 -0.002 0.000 1.142 138 R CA 1.215 57.314 56.100 -0.002 0.000 0.960 138 R CB -0.272 30.027 30.300 -0.002 0.000 0.858 138 R HN 0.296 nan 8.270 nan 0.000 0.439 139 R N 0.638 121.137 120.500 -0.002 0.000 2.066 139 R HA -0.064 4.276 4.340 0.000 0.000 0.232 139 R C 2.023 178.322 176.300 -0.001 0.000 1.131 139 R CA 1.127 57.225 56.100 -0.002 0.000 0.955 139 R CB -0.362 29.937 30.300 -0.002 0.000 0.851 139 R HN 0.299 nan 8.270 nan 0.000 0.432 140 E N 0.598 120.797 120.200 -0.001 0.000 2.150 140 E HA -0.103 4.247 4.350 0.000 0.000 0.193 140 E C 1.551 178.150 176.600 -0.001 0.000 0.985 140 E CA 0.734 57.134 56.400 -0.001 0.000 0.814 140 E CB -0.179 29.520 29.700 -0.001 0.000 0.752 140 E HN 0.264 nan 8.360 nan 0.000 0.466 141 N N 0.898 119.597 118.700 -0.001 0.000 2.250 141 N HA -0.121 4.619 4.740 0.000 0.000 0.181 141 N C 1.823 177.332 175.510 -0.001 0.000 1.017 141 N CA 0.772 53.822 53.050 -0.001 0.000 0.866 141 N CB -0.276 38.211 38.487 -0.001 0.000 0.985 141 N HN 0.106 nan 8.380 nan 0.000 0.429 142 Q N 0.880 120.680 119.800 -0.001 0.000 2.084 142 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 142 Q C 1.756 177.755 176.000 -0.001 0.000 0.978 142 Q CA 1.197 56.999 55.803 -0.001 0.000 0.844 142 Q CB -0.332 28.405 28.738 -0.001 0.000 0.898 142 Q HN 0.094 nan 8.270 nan 0.000 0.426 143 V N 0.440 120.353 119.914 -0.001 0.000 2.343 143 V HA -0.268 3.853 4.120 0.000 0.000 0.247 143 V C 2.308 178.402 176.094 -0.001 0.000 1.051 143 V CA 1.741 64.041 62.300 -0.001 0.000 1.036 143 V CB -0.586 31.237 31.823 -0.001 0.000 0.654 143 V HN 0.419 nan 8.190 nan 0.000 0.451 144 L N 0.668 121.890 121.223 -0.001 0.000 2.046 144 L HA -0.174 4.166 4.340 0.000 0.000 0.208 144 L C 2.784 179.654 176.870 -0.000 0.000 1.077 144 L CA 2.052 56.891 54.840 -0.000 0.000 0.747 144 L CB -0.926 41.132 42.059 -0.000 0.000 0.896 144 L HN 0.604 nan 8.230 nan 0.000 0.432 145 S N -0.518 115.181 115.700 -0.001 0.000 2.368 145 S HA -0.146 4.324 4.470 0.000 0.000 0.225 145 S C 1.922 176.522 174.600 -0.001 0.000 1.030 145 S CA 1.258 59.458 58.200 -0.001 0.000 0.999 145 S CB -0.897 62.302 63.200 -0.001 0.000 0.844 145 S HN 0.178 nan 8.310 nan 0.000 0.459 146 V N 3.012 122.926 119.914 -0.001 0.000 2.343 146 V HA -0.159 3.961 4.120 0.000 0.000 0.247 146 V C 2.959 179.053 176.094 -0.001 0.000 1.051 146 V CA 2.012 64.312 62.300 -0.001 0.000 1.036 146 V CB -0.841 30.982 31.823 -0.001 0.000 0.654 146 V HN 0.503 nan 8.190 nan 0.000 0.451 147 R N -0.006 120.493 120.500 -0.000 0.000 2.081 147 R HA -0.093 4.247 4.340 0.000 0.000 0.235 147 R C 2.246 178.546 176.300 -0.000 0.000 1.131 147 R CA 1.681 57.781 56.100 -0.000 0.000 0.960 147 R CB -0.582 29.718 30.300 -0.000 0.000 0.856 147 R HN 0.440 nan 8.270 nan 0.000 0.436 148 I N 1.170 121.739 120.570 -0.000 0.000 2.226 148 I HA -0.264 3.906 4.170 0.000 0.000 0.245 148 I C 2.758 178.875 176.117 -0.000 0.000 1.100 148 I CA 1.221 62.521 61.300 -0.000 0.000 1.374 148 I CB -0.637 37.362 38.000 -0.000 0.000 1.057 148 I HN 0.158 nan 8.210 nan 0.000 0.413 149 A N 1.148 123.968 122.820 -0.000 0.000 1.859 149 A HA -0.295 4.025 4.320 0.000 0.000 0.217 149 A C 1.910 179.494 177.584 -0.000 0.000 1.198 149 A CA 2.538 54.575 52.037 -0.000 0.000 0.629 149 A CB -0.934 18.066 19.000 -0.000 0.000 0.830 149 A HN 0.359 nan 8.150 nan 0.000 0.446 150 D N -0.005 120.395 120.400 -0.000 0.000 2.263 150 D HA -0.041 4.599 4.640 0.000 0.000 0.208 150 D C 0.956 177.256 176.300 -0.000 0.000 0.971 150 D CA 0.749 54.749 54.000 -0.000 0.000 0.867 150 D CB 0.009 40.809 40.800 -0.000 0.000 0.929 150 D HN 0.267 nan 8.370 nan 0.000 0.492 151 K N 0.000 120.400 120.400 -0.000 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 151 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543