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 3lw5_1_K DATA FIRST_RESID 47 DATA SEQUENCE DFIGSPTNLI MVTSTSLMLF AGRFGLAPSA NRKATAGLKL EVRDSGLQTG DATA SEQUENCE DPAGFTLADT LACGVVGHII GVGVVLGLKN IGAL 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.211 176.300 -0.148 0.000 2.045 47 D CA 0.000 53.870 54.000 -0.217 0.000 0.868 47 D CB 0.000 40.544 40.800 -0.426 0.000 0.688 48 F N -0.244 119.708 119.950 0.004 0.000 2.183 48 F HA -0.272 4.255 4.527 -0.000 0.000 0.318 48 F C 1.489 177.292 175.800 0.005 0.000 0.636 48 F CA 0.234 58.237 58.000 0.004 0.000 0.912 48 F CB -1.639 37.364 39.000 0.005 0.000 4.135 48 F HN 0.358 nan 8.300 nan 0.000 0.137 49 I N 1.097 121.820 120.570 0.255 0.000 2.614 49 I HA 0.026 4.196 4.170 -0.000 0.000 0.258 49 I C 2.098 178.291 176.117 0.126 0.000 1.189 49 I CA 2.238 63.616 61.300 0.129 0.000 1.462 49 I CB -1.059 36.988 38.000 0.079 0.000 1.092 49 I HN 0.609 nan 8.210 nan 0.000 0.442 50 G N -0.982 107.939 108.800 0.202 0.000 2.422 50 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 50 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 50 G C 1.733 176.704 174.900 0.119 0.000 1.140 50 G CA 0.862 46.069 45.100 0.179 0.000 0.775 50 G HN 0.485 nan 8.290 nan 0.000 0.545 51 S N 1.565 117.324 115.700 0.098 0.000 2.383 51 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 51 S C 0.736 175.356 174.600 0.033 0.000 1.026 51 S CA 1.495 59.715 58.200 0.033 0.000 0.981 51 S CB -0.689 62.505 63.200 -0.010 0.000 0.818 51 S HN 0.326 nan 8.310 nan 0.000 0.472 52 P HA -0.043 nan 4.420 nan 0.000 0.218 52 P C 1.603 178.924 177.300 0.036 0.000 1.149 52 P CA 1.862 64.984 63.100 0.037 0.000 0.817 52 P CB -0.790 30.939 31.700 0.047 0.000 0.785 53 T N -2.800 111.783 114.554 0.048 0.000 2.788 53 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 53 T C 1.853 176.574 174.700 0.035 0.000 1.044 53 T CA 1.131 63.257 62.100 0.044 0.000 1.139 53 T CB -1.156 67.746 68.868 0.057 0.000 0.867 53 T HN -0.001 nan 8.240 nan 0.000 0.454 54 N N 1.450 120.170 118.700 0.032 0.000 2.069 54 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 54 N C 1.711 177.231 175.510 0.016 0.000 1.031 54 N CA 0.904 53.967 53.050 0.021 0.000 0.852 54 N CB -0.641 37.854 38.487 0.013 0.000 1.018 54 N HN 0.263 nan 8.380 nan 0.000 0.423 55 L N 0.992 122.223 121.223 0.014 0.000 2.079 55 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 55 L C 2.132 179.010 176.870 0.013 0.000 1.081 55 L CA 1.062 55.908 54.840 0.010 0.000 0.752 55 L CB -0.473 41.590 42.059 0.007 0.000 0.896 55 L HN 0.195 nan 8.230 nan 0.000 0.433 56 I N -1.445 119.136 120.570 0.019 0.000 2.439 56 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 56 I C 2.520 178.651 176.117 0.023 0.000 1.139 56 I CA 0.722 62.035 61.300 0.022 0.000 1.438 56 I CB -0.347 37.668 38.000 0.025 0.000 1.085 56 I HN 0.359 nan 8.210 nan 0.000 0.427 57 M N 0.752 120.366 119.600 0.024 0.000 2.108 57 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 57 M C 2.380 178.694 176.300 0.024 0.000 1.066 57 M CA 1.963 57.278 55.300 0.024 0.000 1.107 57 M CB -0.607 32.007 32.600 0.022 0.000 1.356 57 M HN 0.135 nan 8.290 nan 0.000 0.406 58 V N 0.820 120.746 119.914 0.020 0.000 2.332 58 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 58 V C 2.747 178.856 176.094 0.025 0.000 1.055 58 V CA 2.639 64.951 62.300 0.019 0.000 1.038 58 V CB -0.866 30.963 31.823 0.010 0.000 0.651 58 V HN 0.811 nan 8.190 nan 0.000 0.450 59 T N -2.315 112.253 114.554 0.023 0.000 2.652 59 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 59 T C 2.126 176.852 174.700 0.043 0.000 1.039 59 T CA 2.589 64.708 62.100 0.031 0.000 1.153 59 T CB -0.501 68.382 68.868 0.026 0.000 0.863 59 T HN 0.478 nan 8.240 nan 0.000 0.428 60 S N 0.099 115.821 115.700 0.037 0.000 2.368 60 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 60 S C 2.261 176.889 174.600 0.046 0.000 1.030 60 S CA 2.166 60.390 58.200 0.039 0.000 0.999 60 S CB -1.178 62.040 63.200 0.029 0.000 0.844 60 S HN 0.799 nan 8.310 nan 0.000 0.459 61 T N 1.666 116.245 114.554 0.042 0.000 2.720 61 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 61 T C 2.239 176.979 174.700 0.066 0.000 1.037 61 T CA 1.761 63.888 62.100 0.045 0.000 1.144 61 T CB -0.811 68.080 68.868 0.039 0.000 0.864 61 T HN 0.702 nan 8.240 nan 0.000 0.444 62 S N 2.864 118.609 115.700 0.075 0.000 2.345 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 62 S C 2.151 176.874 174.600 0.204 0.000 1.031 62 S CA 0.956 59.224 58.200 0.113 0.000 0.996 62 S CB -0.733 62.510 63.200 0.072 0.000 0.882 62 S HN 0.312 nan 8.310 nan 0.000 0.445 63 L N 1.292 122.627 121.223 0.187 0.000 2.042 63 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 63 L C 2.799 179.759 176.870 0.151 0.000 1.076 63 L CA 1.747 56.745 54.840 0.262 0.000 0.749 63 L CB -2.196 39.956 42.059 0.154 0.000 0.893 63 L HN 0.384 nan 8.230 nan 0.000 0.432 64 M N -0.361 119.291 119.600 0.087 0.000 2.065 64 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 64 M C 2.510 178.830 176.300 0.032 0.000 1.069 64 M CA 1.795 57.116 55.300 0.034 0.000 1.110 64 M CB -0.529 32.087 32.600 0.027 0.000 1.328 64 M HN 0.167 nan 8.290 nan 0.000 0.405 65 L N -0.512 120.756 121.223 0.076 0.000 2.056 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 65 L C 2.524 179.462 176.870 0.114 0.000 1.078 65 L CA 1.219 56.109 54.840 0.082 0.000 0.749 65 L CB -0.551 41.560 42.059 0.087 0.000 0.901 65 L HN 0.269 nan 8.230 nan 0.000 0.433 66 F N 0.628 120.602 119.950 0.040 0.000 2.171 66 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 66 F C 2.245 178.088 175.800 0.072 0.000 1.090 66 F CA 1.187 59.220 58.000 0.056 0.000 1.293 66 F CB -0.606 38.427 39.000 0.055 0.000 1.013 66 F HN -0.009 nan 8.300 nan 0.000 0.486 67 A N 0.898 123.437 122.820 -0.469 0.000 1.930 67 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 67 A C 2.537 180.006 177.584 -0.191 0.000 1.175 67 A CA 1.467 53.231 52.037 -0.455 0.000 0.627 67 A CB -1.809 17.019 19.000 -0.288 0.000 0.815 67 A HN 0.550 nan 8.150 nan 0.000 0.443 68 G N -0.020 108.731 108.800 -0.081 0.000 2.514 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 68 G C 1.719 176.632 174.900 0.021 0.000 1.198 68 G CA 1.384 46.472 45.100 -0.020 0.000 0.780 68 G HN 0.603 nan 8.290 nan 0.000 0.565 69 R N -0.499 120.024 120.500 0.040 0.000 2.083 69 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 69 R C 2.273 178.646 176.300 0.120 0.000 1.137 69 R CA 1.798 57.936 56.100 0.063 0.000 0.951 69 R CB -0.770 29.563 30.300 0.056 0.000 0.851 69 R HN 0.297 nan 8.270 nan 0.000 0.434 70 F N 0.996 120.903 119.950 -0.072 0.000 2.065 70 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 70 F C 1.999 177.764 175.800 -0.059 0.000 1.112 70 F CA 1.956 59.918 58.000 -0.063 0.000 1.212 70 F CB -1.221 37.723 39.000 -0.093 0.000 0.975 70 F HN 0.143 nan 8.300 nan 0.000 0.476 71 G N 0.608 109.637 108.800 0.382 0.000 2.450 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 71 G C 1.822 176.815 174.900 0.155 0.000 1.130 71 G CA 1.141 46.354 45.100 0.189 0.000 0.760 71 G HN 0.480 nan 8.290 nan 0.000 0.557 72 L N 0.126 121.416 121.223 0.111 0.000 2.375 72 L HA 0.203 4.543 4.340 -0.000 0.000 0.215 72 L C 3.253 180.147 176.870 0.041 0.000 1.108 72 L CA 0.481 55.359 54.840 0.062 0.000 0.830 72 L CB -0.172 41.909 42.059 0.036 0.000 0.959 72 L HN 0.273 nan 8.230 nan 0.000 0.457 73 A N 0.718 123.555 122.820 0.028 0.000 1.883 73 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 73 A C -0.735 176.813 177.584 -0.060 0.000 1.186 73 A CA 1.226 53.240 52.037 -0.039 0.000 0.624 73 A CB -1.785 17.159 19.000 -0.094 0.000 0.822 73 A HN 0.277 nan 8.150 nan 0.000 0.444 74 P HA 0.353 nan 4.420 nan 0.000 0.213 74 P C -0.368 176.926 177.300 -0.009 0.000 1.861 74 P CA -0.149 62.924 63.100 -0.045 0.000 1.076 74 P CB 0.905 32.565 31.700 -0.067 0.000 1.867 75 S N 1.247 116.948 115.700 0.002 0.000 2.634 75 S HA 0.503 4.973 4.470 -0.000 0.000 0.261 75 S C 1.269 175.871 174.600 0.004 0.000 1.271 75 S CA 0.474 58.679 58.200 0.010 0.000 0.985 75 S CB 0.056 63.264 63.200 0.014 0.000 0.968 75 S HN 0.479 nan 8.310 nan 0.000 0.568 76 A N 1.140 123.963 122.820 0.006 0.000 3.201 76 A HA -0.180 4.140 4.320 -0.000 0.000 0.260 76 A C 1.434 179.020 177.584 0.004 0.000 1.222 76 A CA 1.203 53.242 52.037 0.003 0.000 1.124 76 A CB -2.682 16.318 19.000 0.000 0.000 1.155 76 A HN 0.860 nan 8.150 nan 0.000 0.924 77 N N -1.016 117.689 118.700 0.007 0.000 2.069 77 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 77 N C 1.260 176.775 175.510 0.008 0.000 1.031 77 N CA 1.778 54.833 53.050 0.009 0.000 0.852 77 N CB -0.164 38.334 38.487 0.018 0.000 1.018 77 N HN 0.645 nan 8.380 nan 0.000 0.423 78 R N 0.070 120.575 120.500 0.008 0.000 4.029 78 R HA -0.220 4.120 4.340 -0.000 0.000 0.323 78 R C -0.335 175.969 176.300 0.006 0.000 0.241 78 R CA 1.884 57.987 56.100 0.006 0.000 1.076 78 R CB -1.310 28.992 30.300 0.003 0.000 1.036 78 R HN 0.458 nan 8.270 nan 0.000 0.544 79 K N 1.927 122.329 120.400 0.003 0.000 2.436 79 K HA 0.491 4.811 4.320 -0.000 0.000 0.275 79 K C 0.320 176.923 176.600 0.005 0.000 0.999 79 K CA 0.233 56.522 56.287 0.002 0.000 0.980 79 K CB 0.719 33.220 32.500 0.001 0.000 0.919 79 K HN 1.087 nan 8.250 nan 0.000 0.484 80 A N 0.153 122.976 122.820 0.004 0.000 6.482 80 A HA -0.000 4.320 4.320 -0.000 0.000 0.246 80 A C 0.097 177.688 177.584 0.012 0.000 2.334 80 A CA 0.299 52.339 52.037 0.006 0.000 0.670 80 A CB -1.912 17.090 19.000 0.004 0.000 1.088 80 A HN 1.217 nan 8.150 nan 0.000 0.363 81 T N -3.146 111.415 114.554 0.012 0.000 2.658 81 T HA 0.738 5.088 4.350 -0.000 0.000 0.306 81 T C 1.050 175.759 174.700 0.014 0.000 1.544 81 T CA 1.058 63.168 62.100 0.016 0.000 0.991 81 T CB 0.535 69.409 68.868 0.011 0.000 1.774 81 T HN 2.377 nan 8.240 nan 0.000 0.479 82 A N -0.090 122.740 122.820 0.017 0.000 2.066 82 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 82 A C 2.185 179.773 177.584 0.008 0.000 1.157 82 A CA 2.119 54.164 52.037 0.013 0.000 0.670 82 A CB -1.203 17.807 19.000 0.017 0.000 0.804 82 A HN 0.976 nan 8.150 nan 0.000 0.453 83 G N -0.363 108.440 108.800 0.005 0.000 2.422 83 G HA2 0.021 3.981 3.960 -0.000 0.000 0.218 83 G HA3 0.021 3.981 3.960 -0.000 0.000 0.218 83 G C 1.213 176.114 174.900 0.002 0.000 1.146 83 G CA 1.378 46.479 45.100 0.001 0.000 0.769 83 G HN 0.452 nan 8.290 nan 0.000 0.547 84 L N -0.885 120.339 121.223 0.002 0.000 2.611 84 L HA 0.570 4.910 4.340 -0.000 0.000 0.187 84 L C -0.182 176.689 176.870 0.002 0.000 1.334 84 L CA 0.180 55.020 54.840 0.002 0.000 2.722 84 L CB 0.251 42.310 42.059 0.001 0.000 2.570 84 L HN -0.259 nan 8.230 nan 0.000 1.073 85 K N 1.615 122.016 120.400 0.003 0.000 2.265 85 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 85 K C -1.298 175.304 176.600 0.003 0.000 0.994 85 K CA -0.815 55.473 56.287 0.002 0.000 0.860 85 K CB 0.734 33.235 32.500 0.002 0.000 1.099 85 K HN 0.485 nan 8.250 nan 0.000 0.448 86 L N 2.676 123.901 121.223 0.003 0.000 3.010 86 L HA -0.215 4.125 4.340 -0.000 0.000 0.571 86 L C -0.245 176.627 176.870 0.004 0.000 1.001 86 L CA 1.150 55.992 54.840 0.003 0.000 1.301 86 L CB -0.246 41.814 42.059 0.002 0.000 1.494 86 L HN 0.995 nan 8.230 nan 0.000 0.722 87 E N 3.387 123.590 120.200 0.004 0.000 2.480 87 E HA -0.001 4.349 4.350 -0.000 0.000 0.256 87 E C -0.939 175.665 176.600 0.006 0.000 1.120 87 E CA 0.543 56.946 56.400 0.005 0.000 0.801 87 E CB -0.862 28.841 29.700 0.005 0.000 0.944 87 E HN 0.424 nan 8.360 nan 0.000 0.437 88 V N 1.534 121.452 119.914 0.006 0.000 2.740 88 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 88 V C 0.906 177.004 176.094 0.007 0.000 1.054 88 V CA 0.553 62.856 62.300 0.007 0.000 1.106 88 V CB 1.048 32.874 31.823 0.005 0.000 0.957 88 V HN 0.274 nan 8.190 nan 0.000 0.486 89 R N 2.941 123.447 120.500 0.009 0.000 2.653 89 R HA 0.314 4.654 4.340 -0.000 0.000 0.269 89 R C -0.277 176.030 176.300 0.010 0.000 1.603 89 R CA -0.150 55.955 56.100 0.009 0.000 1.671 89 R CB -0.592 29.714 30.300 0.011 0.000 1.300 89 R HN 0.988 nan 8.270 nan 0.000 0.668 90 D N -0.250 120.155 120.400 0.009 0.000 3.635 90 D HA -0.265 4.375 4.640 -0.000 0.000 0.258 90 D C -0.109 176.196 176.300 0.009 0.000 1.899 90 D CA 1.304 55.309 54.000 0.008 0.000 1.163 90 D CB -0.372 40.432 40.800 0.007 0.000 0.848 90 D HN 0.408 nan 8.370 nan 0.000 1.044 91 S N -1.458 114.248 115.700 0.009 0.000 3.736 91 S HA -0.253 4.217 4.470 -0.000 0.000 0.627 91 S C 1.170 175.775 174.600 0.007 0.000 2.426 91 S CA 1.843 60.048 58.200 0.009 0.000 4.022 91 S CB -1.461 61.746 63.200 0.013 0.000 0.237 91 S HN 0.977 nan 8.310 nan 0.000 0.967 92 G N -0.076 108.729 108.800 0.008 0.000 2.545 92 G HA2 0.540 4.500 3.960 -0.000 0.000 0.212 92 G HA3 0.540 4.500 3.960 -0.000 0.000 0.212 92 G C 0.183 175.091 174.900 0.014 0.000 1.144 92 G CA 0.930 46.034 45.100 0.008 0.000 0.813 92 G HN 0.696 nan 8.290 nan 0.000 0.531 93 L N -3.140 118.094 121.223 0.018 0.000 3.147 93 L HA -0.004 4.336 4.340 -0.000 0.000 0.229 93 L C 0.025 176.914 176.870 0.032 0.000 0.965 93 L CA -0.753 54.103 54.840 0.027 0.000 1.081 93 L CB 0.595 42.673 42.059 0.031 0.000 1.530 93 L HN -0.066 nan 8.230 nan 0.000 0.405 94 Q N -0.908 118.918 119.800 0.043 0.000 2.349 94 Q HA 0.241 4.581 4.340 -0.000 0.000 0.209 94 Q C 0.020 176.073 176.000 0.088 0.000 0.920 94 Q CA 0.927 56.766 55.803 0.060 0.000 0.901 94 Q CB 0.576 29.351 28.738 0.062 0.000 1.021 94 Q HN 0.538 nan 8.270 nan 0.000 0.519 95 T N 0.332 114.943 114.554 0.096 0.000 2.824 95 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 95 T C -0.555 174.248 174.700 0.172 0.000 0.993 95 T CA 0.033 62.221 62.100 0.147 0.000 0.967 95 T CB 1.505 70.446 68.868 0.121 0.000 0.960 95 T HN 0.377 nan 8.240 nan 0.000 0.441 96 G N 2.777 111.739 108.800 0.270 0.000 2.764 96 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.678 96 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.678 96 G C -0.031 175.006 174.900 0.228 0.000 1.341 96 G CA -0.211 45.083 45.100 0.323 0.000 0.836 96 G HN 0.702 nan 8.290 nan 0.000 0.632 97 D N 1.531 122.157 120.400 0.376 0.000 2.162 97 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 97 D C 0.831 176.908 176.300 -0.372 0.000 0.967 97 D CA 1.953 56.055 54.000 0.169 0.000 0.840 97 D CB -0.091 41.252 40.800 0.905 0.000 0.972 97 D HN 0.281 nan 8.370 nan 0.000 0.482 98 P HA -0.096 nan 4.420 nan 0.000 0.215 98 P C 0.739 177.752 177.300 -0.477 0.000 1.157 98 P CA 2.283 65.106 63.100 -0.463 0.000 0.874 98 P CB -0.082 31.235 31.700 -0.639 0.000 0.790 99 A N -1.513 121.024 122.820 -0.471 0.000 2.431 99 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 99 A C 2.228 179.609 177.584 -0.338 0.000 1.230 99 A CA 0.564 52.403 52.037 -0.330 0.000 0.928 99 A CB -1.000 17.834 19.000 -0.277 0.000 1.006 99 A HN 0.241 nan 8.150 nan 0.000 0.520 100 G N 0.233 108.687 108.800 -0.575 0.000 2.421 100 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 100 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 100 G C 1.184 175.853 174.900 -0.385 0.000 1.171 100 G CA 1.489 46.245 45.100 -0.573 0.000 0.775 100 G HN 0.464 nan 8.290 nan 0.000 0.543 101 F N 0.764 120.739 119.950 0.042 0.000 2.416 101 F HA 0.126 4.653 4.527 -0.000 0.000 0.296 101 F C 2.898 178.765 175.800 0.112 0.000 1.099 101 F CA 1.170 59.224 58.000 0.091 0.000 1.427 101 F CB -0.993 38.094 39.000 0.146 0.000 1.079 101 F HN 0.188 nan 8.300 nan 0.000 0.536 102 T N -0.292 114.414 114.554 0.252 0.000 3.054 102 T HA 0.001 4.351 4.350 -0.000 0.000 0.259 102 T C 1.809 176.567 174.700 0.096 0.000 1.092 102 T CA 0.693 62.916 62.100 0.205 0.000 1.121 102 T CB -0.474 68.552 68.868 0.264 0.000 0.912 102 T HN 0.179 nan 8.240 nan 0.000 0.489 103 L N 1.701 122.949 121.223 0.042 0.000 2.127 103 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 103 L C 3.208 180.098 176.870 0.033 0.000 1.089 103 L CA 1.527 56.379 54.840 0.020 0.000 0.757 103 L CB -1.023 41.029 42.059 -0.010 0.000 0.899 103 L HN 0.327 nan 8.230 nan 0.000 0.434 104 A N -0.052 122.799 122.820 0.052 0.000 1.908 104 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 104 A C 2.146 179.757 177.584 0.046 0.000 1.181 104 A CA 2.081 54.151 52.037 0.056 0.000 0.627 104 A CB -0.709 18.348 19.000 0.096 0.000 0.818 104 A HN 0.465 nan 8.150 nan 0.000 0.445 105 D N -0.202 120.235 120.400 0.061 0.000 2.117 105 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 105 D C 2.233 178.545 176.300 0.020 0.000 0.987 105 D CA 2.373 56.398 54.000 0.042 0.000 0.829 105 D CB -0.373 40.463 40.800 0.059 0.000 0.961 105 D HN 0.505 nan 8.370 nan 0.000 0.460 106 T N -1.179 113.389 114.554 0.025 0.000 2.759 106 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 106 T C 2.181 176.879 174.700 -0.003 0.000 1.042 106 T CA 1.118 63.226 62.100 0.014 0.000 1.140 106 T CB -0.677 68.202 68.868 0.019 0.000 0.864 106 T HN 0.121 nan 8.240 nan 0.000 0.455 107 L N 1.498 122.718 121.223 -0.005 0.000 2.056 107 L HA 0.217 4.557 4.340 -0.000 0.000 0.207 107 L C 3.012 179.838 176.870 -0.074 0.000 1.078 107 L CA 1.624 56.445 54.840 -0.032 0.000 0.749 107 L CB -1.132 40.918 42.059 -0.014 0.000 0.901 107 L HN 0.391 nan 8.230 nan 0.000 0.433 108 A N -1.338 121.454 122.820 -0.046 0.000 1.859 108 A HA -0.349 3.971 4.320 -0.000 0.000 0.217 108 A C 2.535 180.069 177.584 -0.082 0.000 1.198 108 A CA 2.062 54.064 52.037 -0.058 0.000 0.629 108 A CB -1.698 17.286 19.000 -0.027 0.000 0.830 108 A HN 0.640 nan 8.150 nan 0.000 0.446 109 C N -0.543 118.726 119.300 -0.052 0.000 2.401 109 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 109 C C 2.941 177.883 174.990 -0.081 0.000 1.233 109 C CA 1.354 60.347 59.018 -0.042 0.000 1.753 109 C CB -1.750 25.981 27.740 -0.015 0.000 2.029 109 C HN 0.660 nan 8.230 nan 0.000 0.478 110 G N -0.065 108.662 108.800 -0.122 0.000 2.491 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 110 G C 1.713 176.205 174.900 -0.680 0.000 1.180 110 G CA 1.540 46.499 45.100 -0.235 0.000 0.774 110 G HN 0.470 nan 8.290 nan 0.000 0.562 111 V N 0.682 120.169 119.914 -0.712 0.000 2.358 111 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 111 V C 3.078 179.058 176.094 -0.191 0.000 1.047 111 V CA 1.609 63.469 62.300 -0.734 0.000 1.035 111 V CB -0.432 31.210 31.823 -0.301 0.000 0.658 111 V HN 0.280 nan 8.190 nan 0.000 0.452 112 V N 1.184 121.030 119.914 -0.114 0.000 2.307 112 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 112 V C 2.717 178.826 176.094 0.026 0.000 1.045 112 V CA 2.066 64.353 62.300 -0.020 0.000 1.024 112 V CB -1.712 30.099 31.823 -0.020 0.000 0.651 112 V HN 0.566 nan 8.190 nan 0.000 0.449 113 G N -1.392 107.418 108.800 0.016 0.000 2.442 113 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 113 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 113 G C 1.287 176.252 174.900 0.108 0.000 1.141 113 G CA 1.212 46.343 45.100 0.051 0.000 0.763 113 G HN 0.620 nan 8.290 nan 0.000 0.554 114 H N -0.790 118.285 119.070 0.008 0.000 2.648 114 H HA -0.006 4.550 4.556 -0.000 0.000 0.306 114 H C 2.524 177.856 175.328 0.007 0.000 1.027 114 H CA 0.655 56.708 56.048 0.008 0.000 1.201 114 H CB -0.040 29.726 29.762 0.007 0.000 1.496 114 H HN 0.180 nan 8.280 nan 0.000 0.669 115 I N 1.100 121.777 120.570 0.178 0.000 2.236 115 I HA -0.287 3.883 4.170 -0.000 0.000 0.249 115 I C 2.489 178.637 176.117 0.051 0.000 1.102 115 I CA 0.993 62.339 61.300 0.075 0.000 1.365 115 I CB -0.510 37.526 38.000 0.061 0.000 1.051 115 I HN 0.422 nan 8.210 nan 0.000 0.420 116 I N -0.140 120.465 120.570 0.057 0.000 2.145 116 I HA -0.333 3.837 4.170 -0.000 0.000 0.244 116 I C 2.340 178.475 176.117 0.030 0.000 1.075 116 I CA 2.086 63.409 61.300 0.038 0.000 1.332 116 I CB -0.733 37.289 38.000 0.037 0.000 1.033 116 I HN 0.348 nan 8.210 nan 0.000 0.410 117 G N 0.368 109.187 108.800 0.033 0.000 2.408 117 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 117 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 117 G C 0.785 175.690 174.900 0.010 0.000 1.150 117 G CA 0.618 45.731 45.100 0.021 0.000 0.776 117 G HN 0.401 nan 8.290 nan 0.000 0.542 118 V N -1.121 118.797 119.914 0.005 0.000 2.843 118 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 118 V C 1.291 177.379 176.094 -0.010 0.000 1.065 118 V CA -0.525 61.766 62.300 -0.015 0.000 1.116 118 V CB 0.389 32.187 31.823 -0.042 0.000 0.968 118 V HN 1.080 nan 8.190 nan 0.000 0.487 119 G N 3.034 111.826 108.800 -0.015 0.000 2.332 119 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.277 119 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.277 119 G C 0.050 174.946 174.900 -0.007 0.000 0.884 119 G CA 0.223 45.314 45.100 -0.014 0.000 1.251 119 G HN 1.501 nan 8.290 nan 0.000 0.462 120 V N -0.013 119.900 119.914 -0.003 0.000 2.678 120 V HA 0.041 4.161 4.120 -0.000 0.000 0.304 120 V C 1.135 177.232 176.094 0.005 0.000 1.086 120 V CA 0.391 62.692 62.300 0.003 0.000 1.246 120 V CB 0.787 32.612 31.823 0.003 0.000 0.861 120 V HN 0.411 nan 8.190 nan 0.000 0.491 121 V N 6.410 126.330 119.914 0.010 0.000 2.459 121 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 121 V C 0.028 176.132 176.094 0.018 0.000 1.029 121 V CA -0.981 61.327 62.300 0.014 0.000 0.874 121 V CB 1.767 33.604 31.823 0.023 0.000 0.985 121 V HN 0.780 nan 8.190 nan 0.000 0.438 122 L N 4.393 125.627 121.223 0.019 0.000 2.584 122 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 122 L C 0.949 177.830 176.870 0.019 0.000 1.195 122 L CA 1.202 56.052 54.840 0.017 0.000 0.920 122 L CB -1.632 40.437 42.059 0.018 0.000 1.173 122 L HN 0.965 nan 8.230 nan 0.000 0.489 123 G N 4.558 113.367 108.800 0.014 0.000 2.690 123 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.334 123 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.334 123 G C 0.293 175.200 174.900 0.012 0.000 1.250 123 G CA 1.187 46.294 45.100 0.012 0.000 0.994 123 G HN 1.307 nan 8.290 nan 0.000 0.549 124 L N 0.188 121.418 121.223 0.012 0.000 2.367 124 L HA 0.764 5.104 4.340 -0.000 0.000 0.275 124 L C 0.101 176.975 176.870 0.007 0.000 1.129 124 L CA -0.348 54.498 54.840 0.009 0.000 0.839 124 L CB 0.893 42.957 42.059 0.008 0.000 1.133 124 L HN 0.775 nan 8.230 nan 0.000 0.453 125 K N 1.489 121.893 120.400 0.006 0.000 2.259 125 K HA 0.741 5.061 4.320 -0.000 0.000 0.249 125 K C -0.026 176.576 176.600 0.004 0.000 0.942 125 K CA -0.392 55.898 56.287 0.005 0.000 0.816 125 K CB 1.535 34.038 32.500 0.005 0.000 1.155 125 K HN 0.647 nan 8.250 nan 0.000 0.428 126 N N 0.398 119.100 118.700 0.004 0.000 2.622 126 N HA -0.133 4.607 4.740 -0.000 0.000 0.142 126 N C -0.302 175.211 175.510 0.004 0.000 1.631 126 N CA 1.162 54.215 53.050 0.004 0.000 2.986 126 N CB -1.344 37.146 38.487 0.005 0.000 1.421 126 N HN 0.651 nan 8.380 nan 0.000 1.054 127 I N 0.538 121.110 120.570 0.003 0.000 3.265 127 I HA 0.320 4.490 4.170 -0.000 0.000 0.282 127 I C 1.407 177.526 176.117 0.003 0.000 1.207 127 I CA 0.656 61.958 61.300 0.003 0.000 1.449 127 I CB -0.012 37.990 38.000 0.002 0.000 1.121 127 I HN 0.363 nan 8.210 nan 0.000 0.442 128 G N 2.453 111.255 108.800 0.004 0.000 2.295 128 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 128 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 128 G C 0.245 175.146 174.900 0.003 0.000 1.055 128 G CA 0.207 45.310 45.100 0.004 0.000 0.922 128 G HN 0.546 nan 8.290 nan 0.000 0.503 129 A N -0.373 122.449 122.820 0.003 0.000 2.366 129 A HA 0.781 5.101 4.320 -0.000 0.000 0.272 129 A C 0.811 178.396 177.584 0.002 0.000 1.135 129 A CA -0.264 51.775 52.037 0.003 0.000 0.804 129 A CB 0.535 19.537 19.000 0.003 0.000 1.064 129 A HN 0.866 nan 8.150 nan 0.000 0.499 130 L N 0.000 121.224 121.223 0.002 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.841 54.840 0.002 0.000 0.813 130 L CB 0.000 42.060 42.059 0.002 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502