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 3ccs_1_I DATA FIRST_RESID 66 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.898 174.900 -0.003 0.000 0.000 66 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 67 V N 5.097 125.008 119.914 -0.006 0.000 2.540 67 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 67 V C -0.982 175.106 176.094 -0.010 0.000 1.024 67 V CA -0.734 61.559 62.300 -0.012 0.000 1.105 67 V CB 0.476 32.286 31.823 -0.021 0.000 0.938 67 V HN 0.498 nan 8.190 nan 0.000 0.482 68 P HA 0.201 nan 4.420 nan 0.000 0.271 68 P C -2.436 174.860 177.300 -0.007 0.000 1.238 68 P CA -0.999 62.097 63.100 -0.007 0.000 0.794 68 P CB -0.271 31.425 31.700 -0.006 0.000 0.959 69 P HA 0.008 nan 4.420 nan 0.000 0.271 69 P C 0.754 178.052 177.300 -0.003 0.000 1.244 69 P CA 0.058 63.157 63.100 -0.002 0.000 0.793 69 P CB 0.182 31.882 31.700 0.001 0.000 0.984 70 T N 0.303 114.856 114.554 -0.001 0.000 2.812 70 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 70 T C 1.939 176.641 174.700 0.004 0.000 1.042 70 T CA 1.682 63.782 62.100 -0.001 0.000 1.140 70 T CB -0.802 68.066 68.868 0.000 0.000 0.870 70 T HN 0.505 nan 8.240 nan 0.000 0.445 71 A N 1.662 124.487 122.820 0.007 0.000 1.986 71 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 71 A C 2.168 179.761 177.584 0.014 0.000 1.171 71 A CA 1.688 53.732 52.037 0.012 0.000 0.640 71 A CB -0.480 18.528 19.000 0.012 0.000 0.811 71 A HN 0.594 nan 8.150 nan 0.000 0.451 72 E N -0.389 119.818 120.200 0.010 0.000 2.051 72 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 72 E C 1.838 178.444 176.600 0.010 0.000 0.979 72 E CA 0.692 57.099 56.400 0.011 0.000 0.803 72 E CB -0.255 29.449 29.700 0.006 0.000 0.761 72 E HN 0.584 nan 8.360 nan 0.000 0.451 73 L N 1.148 122.373 121.223 0.004 0.000 2.261 73 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 73 L C 2.265 179.139 176.870 0.007 0.000 1.114 73 L CA 0.733 55.574 54.840 0.001 0.000 0.777 73 L CB -0.332 41.723 42.059 -0.006 0.000 0.910 73 L HN 0.210 nan 8.230 nan 0.000 0.440 74 I N -0.216 120.362 120.570 0.013 0.000 2.193 74 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 74 I C 2.288 178.426 176.117 0.035 0.000 1.084 74 I CA 1.269 62.582 61.300 0.022 0.000 1.365 74 I CB -0.233 37.782 38.000 0.025 0.000 1.064 74 I HN 0.161 nan 8.210 nan 0.000 0.410 75 K N 0.679 121.103 120.400 0.040 0.000 2.360 75 K HA -0.194 4.126 4.320 -0.000 0.000 0.201 75 K C 1.402 178.022 176.600 0.034 0.000 1.046 75 K CA 1.251 57.569 56.287 0.052 0.000 0.940 75 K CB -0.194 32.334 32.500 0.046 0.000 0.748 75 K HN 0.309 nan 8.250 nan 0.000 0.465 76 D N 1.102 121.514 120.400 0.019 0.000 2.091 76 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 76 D C 1.212 177.514 176.300 0.004 0.000 0.980 76 D CA 1.211 55.215 54.000 0.007 0.000 0.831 76 D CB 0.069 40.870 40.800 0.002 0.000 0.987 76 D HN 0.265 nan 8.370 nan 0.000 0.460 77 E N -0.335 119.871 120.200 0.010 0.000 2.474 77 E HA 0.272 4.622 4.350 -0.000 0.000 0.195 77 E C 1.284 177.899 176.600 0.025 0.000 1.039 77 E CA -0.054 56.351 56.400 0.009 0.000 0.881 77 E CB 0.702 30.404 29.700 0.004 0.000 0.970 77 E HN 0.117 nan 8.360 nan 0.000 0.486 78 A N 0.349 123.199 122.820 0.049 0.000 2.030 78 A HA 0.307 4.627 4.320 -0.000 0.000 0.215 78 A C 1.941 179.609 177.584 0.140 0.000 1.164 78 A CA 1.050 53.151 52.037 0.107 0.000 0.697 78 A CB -0.079 19.002 19.000 0.135 0.000 0.827 78 A HN 0.335 nan 8.150 nan 0.000 0.457 79 G N -2.141 106.679 108.800 0.032 0.000 2.284 79 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.230 79 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.230 79 G C 0.128 174.859 174.900 -0.283 0.000 1.021 79 G CA 0.336 45.348 45.100 -0.146 0.000 0.619 79 G HN 0.424 nan 8.290 nan 0.000 0.510 80 F N 0.469 120.419 119.950 0.001 0.000 2.509 80 F HA 0.774 5.301 4.527 -0.000 0.000 0.334 80 F C 1.264 177.067 175.800 0.005 0.000 1.060 80 F CA -0.517 57.485 58.000 0.005 0.000 0.997 80 F CB 1.453 40.459 39.000 0.009 0.000 1.271 80 F HN 0.021 nan 8.300 nan 0.000 0.488 81 E N -0.575 119.751 120.200 0.210 0.000 2.329 81 E HA 0.139 4.489 4.350 -0.000 0.000 0.189 81 E C -0.143 176.517 176.600 0.100 0.000 0.997 81 E CA 0.170 56.639 56.400 0.114 0.000 1.062 81 E CB -0.358 29.384 29.700 0.070 0.000 1.260 81 E HN 0.473 nan 8.360 nan 0.000 0.490 82 T N 1.378 115.988 114.554 0.093 0.000 2.946 82 T HA 0.130 4.480 4.350 -0.000 0.000 0.312 82 T C 1.117 175.846 174.700 0.049 0.000 1.066 82 T CA 0.406 62.543 62.100 0.062 0.000 1.138 82 T CB 0.956 69.857 68.868 0.055 0.000 1.014 82 T HN 0.366 nan 8.240 nan 0.000 0.544 83 G N 2.224 111.042 108.800 0.030 0.000 2.813 83 G HA2 0.262 4.222 3.960 -0.000 0.000 0.208 83 G HA3 0.262 4.222 3.960 -0.000 0.000 0.208 83 G C 0.327 175.226 174.900 -0.000 0.000 1.395 83 G CA 0.832 45.942 45.100 0.017 0.000 0.849 83 G HN 1.255 nan 8.290 nan 0.000 0.617 84 S N -3.902 111.797 115.700 -0.003 0.000 2.633 84 S HA 0.463 4.933 4.470 -0.000 0.000 0.271 84 S C 0.781 175.374 174.600 -0.013 0.000 1.112 84 S CA 0.483 58.674 58.200 -0.015 0.000 0.828 84 S CB 0.923 64.110 63.200 -0.022 0.000 1.086 84 S HN 1.042 nan 8.310 nan 0.000 0.461 85 G N -0.058 108.731 108.800 -0.019 0.000 2.422 85 G HA2 0.254 4.214 3.960 -0.000 0.000 0.218 85 G HA3 0.254 4.214 3.960 -0.000 0.000 0.218 85 G C 0.102 174.988 174.900 -0.023 0.000 1.140 85 G CA 0.586 45.676 45.100 -0.018 0.000 0.775 85 G HN 0.792 nan 8.290 nan 0.000 0.545 86 E N 0.377 120.557 120.200 -0.034 0.000 2.287 86 E HA 0.225 4.575 4.350 -0.000 0.000 0.274 86 E C -2.813 173.755 176.600 -0.053 0.000 0.896 86 E CA -1.934 54.440 56.400 -0.043 0.000 0.788 86 E CB 3.124 32.791 29.700 -0.055 0.000 1.244 86 E HN 0.031 nan 8.360 nan 0.000 0.408 87 P HA -0.111 nan 4.420 nan 0.000 0.269 87 P C 0.340 177.594 177.300 -0.077 0.000 1.209 87 P CA 0.479 63.561 63.100 -0.029 0.000 0.776 87 P CB 1.698 33.393 31.700 -0.008 0.000 0.876 88 Q N 0.486 120.244 119.800 -0.070 0.000 2.306 88 Q HA -0.343 3.997 4.340 -0.000 0.000 0.179 88 Q C 1.387 176.993 176.000 -0.658 0.000 2.892 88 Q CA 2.433 58.093 55.803 -0.238 0.000 0.250 88 Q CB -1.657 27.006 28.738 -0.125 0.000 0.245 88 Q HN 0.590 nan 8.270 nan 0.000 0.415 89 E N 0.310 120.282 120.200 -0.380 0.000 2.077 89 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 89 E C -0.161 176.228 176.600 -0.353 0.000 0.989 89 E CA 1.096 57.282 56.400 -0.357 0.000 0.800 89 E CB 0.052 29.637 29.700 -0.192 0.000 0.746 89 E HN 0.349 nan 8.360 nan 0.000 0.452 90 D N 0.496 120.752 120.400 -0.240 0.000 2.499 90 D HA 0.132 4.772 4.640 -0.000 0.000 0.225 90 D C -0.905 175.372 176.300 -0.039 0.000 1.124 90 D CA -0.057 53.864 54.000 -0.131 0.000 0.938 90 D CB -0.171 40.583 40.800 -0.076 0.000 1.014 90 D HN 0.026 nan 8.370 nan 0.000 0.517 91 F N 1.304 121.209 119.950 -0.074 0.000 2.506 91 F HA -0.006 4.521 4.527 -0.000 0.000 0.371 91 F C 1.554 177.265 175.800 -0.150 0.000 1.078 91 F CA -0.610 57.335 58.000 -0.091 0.000 1.195 91 F CB 0.962 39.923 39.000 -0.065 0.000 1.099 91 F HN 0.045 nan 8.300 nan 0.000 0.548 92 V N 3.211 123.123 119.914 -0.004 0.000 3.149 92 V HA 0.233 4.353 4.120 -0.000 0.000 0.217 92 V C 1.002 176.845 176.094 -0.418 0.000 1.152 92 V CA 0.340 62.447 62.300 -0.323 0.000 1.286 92 V CB -0.713 30.855 31.823 -0.425 0.000 1.179 92 V HN 0.738 nan 8.190 nan 0.000 0.509 93 A N 0.088 122.713 122.820 -0.325 0.000 2.267 93 A HA 0.491 4.811 4.320 -0.000 0.000 0.271 93 A C -0.805 176.740 177.584 -0.066 0.000 1.131 93 A CA 0.114 52.099 52.037 -0.086 0.000 0.818 93 A CB -0.027 19.027 19.000 0.090 0.000 1.118 93 A HN 0.645 nan 8.150 nan 0.000 0.501 94 D N -1.628 118.773 120.400 0.001 0.000 2.756 94 D HA 0.633 5.273 4.640 -0.000 0.000 0.226 94 D C -1.373 174.914 176.300 -0.023 0.000 1.186 94 D CA -0.145 53.826 54.000 -0.048 0.000 0.845 94 D CB 1.752 42.532 40.800 -0.033 0.000 1.610 94 D HN 0.369 nan 8.370 nan 0.000 0.465 95 L N 1.655 122.849 121.223 -0.049 0.000 2.516 95 L HA 0.403 4.743 4.340 -0.000 0.000 0.267 95 L C 0.090 176.938 176.870 -0.036 0.000 0.957 95 L CA -0.779 54.043 54.840 -0.031 0.000 0.860 95 L CB 1.853 43.895 42.059 -0.028 0.000 1.265 95 L HN 0.543 nan 8.230 nan 0.000 0.403 96 S N 1.670 117.356 115.700 -0.024 0.000 2.625 96 S HA 0.303 4.773 4.470 -0.000 0.000 0.258 96 S C 1.233 175.822 174.600 -0.020 0.000 1.256 96 S CA -0.569 57.618 58.200 -0.023 0.000 0.983 96 S CB 1.103 64.294 63.200 -0.015 0.000 1.032 96 S HN 0.290 nan 8.310 nan 0.000 0.572 97 V N 1.241 121.145 119.914 -0.016 0.000 2.343 97 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 97 V C 2.149 178.238 176.094 -0.009 0.000 1.051 97 V CA 2.118 64.411 62.300 -0.012 0.000 1.036 97 V CB -1.012 30.806 31.823 -0.009 0.000 0.654 97 V HN 0.817 nan 8.190 nan 0.000 0.451 98 D N -0.215 120.180 120.400 -0.008 0.000 2.312 98 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 98 D C 1.758 178.054 176.300 -0.007 0.000 0.964 98 D CA 0.655 54.651 54.000 -0.006 0.000 0.877 98 D CB -0.058 40.739 40.800 -0.004 0.000 0.924 98 D HN 0.552 nan 8.370 nan 0.000 0.515 99 Q N 0.413 120.208 119.800 -0.009 0.000 2.291 99 Q HA 0.060 4.400 4.340 -0.000 0.000 0.211 99 Q C 0.949 176.943 176.000 -0.010 0.000 0.925 99 Q CA -0.021 55.777 55.803 -0.009 0.000 0.949 99 Q CB 0.711 29.444 28.738 -0.009 0.000 1.015 99 Q HN 0.119 nan 8.270 nan 0.000 0.477 100 V N -1.685 118.223 119.914 -0.010 0.000 3.264 100 V HA -0.035 4.085 4.120 -0.000 0.000 0.262 100 V C 1.388 177.477 176.094 -0.009 0.000 1.616 100 V CA 0.012 62.306 62.300 -0.010 0.000 1.033 100 V CB 0.418 32.236 31.823 -0.009 0.000 0.865 100 V HN 0.132 nan 8.190 nan 0.000 0.420 101 K N 0.530 120.926 120.400 -0.006 0.000 2.288 101 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 101 K C 1.892 178.488 176.600 -0.007 0.000 1.048 101 K CA 1.112 57.397 56.287 -0.003 0.000 0.956 101 K CB 0.097 32.597 32.500 0.001 0.000 0.746 101 K HN 0.533 nan 8.250 nan 0.000 0.461 102 Q N 0.334 120.128 119.800 -0.011 0.000 2.204 102 Q HA 0.065 4.405 4.340 -0.000 0.000 0.198 102 Q C 2.041 178.023 176.000 -0.030 0.000 0.946 102 Q CA 0.664 56.457 55.803 -0.016 0.000 0.859 102 Q CB 0.159 28.889 28.738 -0.013 0.000 0.946 102 Q HN 0.283 nan 8.270 nan 0.000 0.474 103 I N 0.759 121.311 120.570 -0.030 0.000 2.493 103 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 103 I C 2.164 178.245 176.117 -0.062 0.000 1.160 103 I CA 0.655 61.930 61.300 -0.041 0.000 1.445 103 I CB -0.241 37.742 38.000 -0.028 0.000 1.086 103 I HN 0.104 nan 8.210 nan 0.000 0.433 104 A N 0.589 123.381 122.820 -0.048 0.000 2.119 104 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 104 A C 2.104 179.630 177.584 -0.096 0.000 1.153 104 A CA 1.044 53.051 52.037 -0.051 0.000 0.692 104 A CB -0.341 18.652 19.000 -0.011 0.000 0.799 104 A HN 0.443 nan 8.150 nan 0.000 0.458 105 E N -0.237 119.905 120.200 -0.096 0.000 2.112 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 105 E C 2.093 178.506 176.600 -0.312 0.000 0.979 105 E CA 0.969 57.301 56.400 -0.113 0.000 0.814 105 E CB -0.140 29.540 29.700 -0.034 0.000 0.762 105 E HN 0.730 nan 8.360 nan 0.000 0.460 106 Q N 1.423 121.080 119.800 -0.237 0.000 1.856 106 Q HA -0.054 4.286 4.340 -0.000 0.000 0.228 106 Q C 0.474 176.265 176.000 -0.348 0.000 0.987 106 Q CA 0.877 56.541 55.803 -0.232 0.000 0.873 106 Q CB -0.241 28.426 28.738 -0.118 0.000 0.928 106 Q HN 0.016 nan 8.270 nan 0.000 0.425 107 K N 1.718 121.972 120.400 -0.243 0.000 2.319 107 K HA -0.054 4.266 4.320 -0.000 0.000 0.277 107 K C 0.365 176.842 176.600 -0.207 0.000 1.111 107 K CA -0.012 56.171 56.287 -0.173 0.000 1.093 107 K CB 0.252 32.700 32.500 -0.087 0.000 0.910 107 K HN 0.336 nan 8.250 nan 0.000 0.452 108 H N 2.150 121.211 119.070 -0.015 0.000 2.393 108 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 108 H C -0.851 174.457 175.328 -0.034 0.000 1.019 108 H CA 0.383 56.417 56.048 -0.024 0.000 1.311 108 H CB -0.622 29.126 29.762 -0.024 0.000 1.475 108 H HN 0.505 nan 8.280 nan 0.000 0.572 109 P HA -0.021 nan 4.420 nan 0.000 0.224 109 P C 0.347 177.655 177.300 0.013 0.000 1.157 109 P CA 1.068 64.188 63.100 0.034 0.000 0.799 109 P CB 0.332 32.048 31.700 0.025 0.000 0.809 110 D N 0.325 120.732 120.400 0.012 0.000 2.097 110 D HA -0.033 4.607 4.640 -0.000 0.000 0.195 110 D C 0.895 177.196 176.300 0.003 0.000 0.989 110 D CA 0.901 54.901 54.000 0.002 0.000 0.827 110 D CB -0.366 40.430 40.800 -0.007 0.000 0.966 110 D HN 0.200 nan 8.370 nan 0.000 0.456 111 L N 1.022 122.249 121.223 0.008 0.000 2.334 111 L HA 0.274 4.614 4.340 -0.000 0.000 0.277 111 L C 0.988 177.859 176.870 0.002 0.000 1.075 111 L CA -0.444 54.403 54.840 0.012 0.000 0.804 111 L CB 1.570 43.641 42.059 0.020 0.000 1.174 111 L HN -0.021 nan 8.230 nan 0.000 0.438 112 L N 0.953 122.178 121.223 0.005 0.000 2.418 112 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 112 L C 1.343 178.204 176.870 -0.015 0.000 1.125 112 L CA 0.001 54.831 54.840 -0.018 0.000 0.835 112 L CB -0.277 41.795 42.059 0.022 0.000 0.953 112 L HN 0.754 nan 8.230 nan 0.000 0.454 113 S N -1.163 114.572 115.700 0.057 0.000 2.563 113 S HA 0.012 4.482 4.470 -0.000 0.000 0.284 113 S C 0.591 175.259 174.600 0.113 0.000 1.331 113 S CA -0.254 58.040 58.200 0.155 0.000 1.047 113 S CB 0.456 63.730 63.200 0.123 0.000 0.859 113 S HN 0.097 nan 8.310 nan 0.000 0.514 114 Y N 1.022 121.334 120.300 0.020 0.000 2.205 114 Y HA 0.234 4.784 4.550 -0.000 0.000 0.292 114 Y C 1.153 177.063 175.900 0.016 0.000 1.119 114 Y CA 0.089 58.197 58.100 0.013 0.000 1.117 114 Y CB -0.765 37.699 38.460 0.006 0.000 1.037 114 Y HN 0.587 nan 8.280 nan 0.000 0.510 115 D N -0.585 119.938 120.400 0.205 0.000 2.383 115 D HA 0.194 4.834 4.640 -0.000 0.000 0.248 115 D C 0.988 177.345 176.300 0.095 0.000 1.170 115 D CA -0.075 53.994 54.000 0.114 0.000 0.977 115 D CB 0.815 41.663 40.800 0.079 0.000 1.120 115 D HN -0.055 nan 8.370 nan 0.000 0.481 116 L N 0.144 121.411 121.223 0.074 0.000 2.446 116 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 116 L C 1.991 178.892 176.870 0.051 0.000 1.116 116 L CA 0.555 55.436 54.840 0.069 0.000 0.844 116 L CB -0.319 41.779 42.059 0.064 0.000 0.970 116 L HN 0.406 nan 8.230 nan 0.000 0.457 117 T N -0.221 114.360 114.554 0.045 0.000 2.708 117 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 117 T C 1.686 176.406 174.700 0.035 0.000 1.037 117 T CA 1.408 63.528 62.100 0.034 0.000 1.146 117 T CB -0.184 68.701 68.868 0.028 0.000 0.865 117 T HN 0.366 nan 8.240 nan 0.000 0.435 118 N N 1.297 120.025 118.700 0.046 0.000 2.354 118 N HA 0.066 4.806 4.740 -0.000 0.000 0.179 118 N C 2.211 177.749 175.510 0.045 0.000 1.021 118 N CA 0.905 53.983 53.050 0.047 0.000 0.887 118 N CB -0.258 38.267 38.487 0.064 0.000 0.974 118 N HN 0.379 nan 8.380 nan 0.000 0.437 119 A N 1.542 124.392 122.820 0.050 0.000 1.940 119 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 119 A C 2.412 180.008 177.584 0.021 0.000 1.176 119 A CA 1.892 53.953 52.037 0.039 0.000 0.631 119 A CB -0.615 18.413 19.000 0.046 0.000 0.814 119 A HN 0.328 nan 8.150 nan 0.000 0.446 120 A N -0.237 122.595 122.820 0.020 0.000 1.929 120 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 120 A C 2.059 179.650 177.584 0.011 0.000 1.176 120 A CA 1.616 53.660 52.037 0.011 0.000 0.628 120 A CB -0.381 18.625 19.000 0.010 0.000 0.816 120 A HN 0.567 nan 8.150 nan 0.000 0.444 121 K N 0.018 120.428 120.400 0.017 0.000 2.063 121 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 121 K C 1.889 178.498 176.600 0.016 0.000 1.048 121 K CA 1.714 58.011 56.287 0.017 0.000 0.928 121 K CB -0.206 32.306 32.500 0.021 0.000 0.713 121 K HN 0.634 nan 8.250 nan 0.000 0.442 122 E N 0.532 120.743 120.200 0.018 0.000 2.072 122 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 122 E C 2.120 178.727 176.600 0.011 0.000 0.985 122 E CA 1.148 57.558 56.400 0.017 0.000 0.801 122 E CB -0.045 29.666 29.700 0.019 0.000 0.750 122 E HN 0.035 nan 8.360 nan 0.000 0.452 123 V N 1.343 121.261 119.914 0.006 0.000 2.332 123 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 123 V C 1.540 177.636 176.094 0.004 0.000 1.055 123 V CA 1.109 63.410 62.300 0.001 0.000 1.038 123 V CB -0.224 31.597 31.823 -0.004 0.000 0.651 123 V HN 0.070 nan 8.190 nan 0.000 0.450 124 V N 1.391 121.308 119.914 0.005 0.000 1.984 124 V HA 0.434 4.553 4.120 -0.000 0.000 0.272 124 V C 1.257 177.358 176.094 0.013 0.000 1.706 124 V CA 1.036 63.340 62.300 0.007 0.000 1.644 124 V CB -0.400 31.426 31.823 0.004 0.000 1.509 124 V HN 0.480 nan 8.190 nan 0.000 0.511 125 G N 0.319 109.127 108.800 0.014 0.000 3.581 125 G HA2 0.185 4.145 3.960 -0.000 0.000 0.248 125 G HA3 0.185 4.145 3.960 -0.000 0.000 0.248 125 G C 0.696 175.607 174.900 0.019 0.000 1.037 125 G CA 0.650 45.760 45.100 0.017 0.000 0.902 125 G HN 0.501 nan 8.290 nan 0.000 0.512 126 T N -0.673 113.893 114.554 0.019 0.000 3.154 126 T HA 0.013 4.363 4.350 -0.000 0.000 0.258 126 T C 2.285 177.002 174.700 0.029 0.000 0.899 126 T CA 0.801 62.914 62.100 0.022 0.000 0.908 126 T CB -0.272 68.606 68.868 0.017 0.000 1.260 126 T HN 0.250 nan 8.240 nan 0.000 0.521 127 C N 2.462 121.776 119.300 0.024 0.000 2.367 127 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 127 C C 2.863 177.880 174.990 0.045 0.000 1.195 127 C CA 1.589 60.620 59.018 0.022 0.000 1.756 127 C CB -1.658 26.083 27.740 0.003 0.000 2.046 127 C HN 0.560 nan 8.230 nan 0.000 0.453 128 T N 1.356 115.944 114.554 0.057 0.000 2.833 128 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 128 T C 1.403 176.209 174.700 0.177 0.000 1.054 128 T CA 1.653 63.830 62.100 0.129 0.000 1.135 128 T CB -0.430 68.504 68.868 0.110 0.000 0.869 128 T HN 0.758 nan 8.240 nan 0.000 0.466 129 S N 0.572 116.329 115.700 0.095 0.000 2.849 129 S HA 0.477 4.947 4.470 -0.000 0.000 0.244 129 S C 0.750 175.384 174.600 0.056 0.000 1.297 129 S CA -0.391 57.848 58.200 0.065 0.000 1.241 129 S CB -0.536 62.686 63.200 0.037 0.000 0.958 129 S HN 0.414 nan 8.310 nan 0.000 0.489 130 L N -0.980 120.295 121.223 0.087 0.000 2.195 130 L HA 0.441 4.781 4.340 -0.000 0.000 0.222 130 L C 0.980 177.908 176.870 0.097 0.000 1.132 130 L CA 0.099 54.977 54.840 0.063 0.000 1.159 130 L CB 0.183 42.270 42.059 0.047 0.000 2.382 130 L HN 0.533 nan 8.230 nan 0.000 0.523 131 G N 1.349 110.271 108.800 0.202 0.000 2.467 131 G HA2 0.049 4.009 3.960 -0.000 0.000 0.226 131 G HA3 0.049 4.009 3.960 -0.000 0.000 0.226 131 G C -0.799 174.175 174.900 0.124 0.000 1.162 131 G CA -0.409 44.909 45.100 0.364 0.000 0.838 131 G HN -0.055 nan 8.290 nan 0.000 0.498 132 V N 1.757 121.659 119.914 -0.020 0.000 2.320 132 V HA 0.403 4.523 4.120 -0.000 0.000 0.268 132 V C 0.858 176.711 176.094 -0.403 0.000 1.021 132 V CA -0.372 61.823 62.300 -0.174 0.000 0.813 132 V CB 0.843 32.626 31.823 -0.068 0.000 1.054 132 V HN 0.472 nan 8.190 nan 0.000 0.444 133 T N 5.166 119.327 114.554 -0.654 0.000 2.900 133 T HA 0.479 4.829 4.350 -0.000 0.000 0.307 133 T C 0.061 174.573 174.700 -0.314 0.000 1.065 133 T CA 0.373 62.058 62.100 -0.692 0.000 1.105 133 T CB 0.881 69.370 68.868 -0.633 0.000 0.979 133 T HN 0.349 nan 8.240 nan 0.000 0.544 134 I N 1.878 122.309 120.570 -0.232 0.000 2.530 134 I HA 0.412 4.582 4.170 -0.000 0.000 0.297 134 I C 0.425 176.489 176.117 -0.089 0.000 1.011 134 I CA -0.821 60.404 61.300 -0.125 0.000 1.107 134 I CB 1.876 39.822 38.000 -0.089 0.000 1.285 134 I HN 0.789 nan 8.210 nan 0.000 0.436 135 E N 0.000 120.163 120.200 -0.061 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 135 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440