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 2awg_1_A DATA FIRST_RESID 88 DATA SEQUENCE GSPEEWLDIL GNGLLRKKTL VPGPPGSSRP VKGQVVTVHL QTSLENGTRV DATA SEQUENCE QEEPELVFTL GDCDVIQALD LSVPLMDVGE TAMVTADSKY CYGPQGRSPY DATA SEQUENCE IPPHAALCLE VTLKTAVD 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 88 G C 0.000 174.853 174.900 -0.078 0.000 0.946 88 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 89 S N 0.012 115.669 115.700 -0.072 0.000 2.565 89 S HA 0.461 4.930 4.470 -0.002 0.000 0.276 89 S C -1.031 173.500 174.600 -0.116 0.000 1.326 89 S CA -0.890 57.265 58.200 -0.075 0.000 1.045 89 S CB 1.260 64.429 63.200 -0.051 0.000 0.918 89 S HN 0.231 nan 8.310 nan 0.000 0.505 90 P HA -0.147 nan 4.420 nan 0.000 0.220 90 P C 1.184 178.353 177.300 -0.218 0.000 1.144 90 P CA 0.915 63.907 63.100 -0.181 0.000 0.800 90 P CB 0.028 31.654 31.700 -0.124 0.000 0.772 91 E N 0.244 120.369 120.200 -0.125 0.000 2.481 91 E HA -0.079 4.271 4.350 -0.002 0.000 0.195 91 E C 0.001 176.562 176.600 -0.065 0.000 1.047 91 E CA 0.581 56.942 56.400 -0.064 0.000 0.867 91 E CB -0.410 29.293 29.700 0.004 0.000 0.858 91 E HN 0.333 nan 8.360 nan 0.000 0.513 92 E N 0.390 120.505 120.200 -0.142 0.000 2.227 92 E HA 0.245 4.594 4.350 -0.002 0.000 0.282 92 E C -1.313 175.176 176.600 -0.184 0.000 1.015 92 E CA -0.426 55.929 56.400 -0.073 0.000 0.823 92 E CB 0.616 30.282 29.700 -0.055 0.000 1.081 92 E HN 0.116 nan 8.360 nan 0.000 0.396 93 W N 3.297 124.593 121.300 -0.006 0.000 2.529 93 W HA 0.336 4.993 4.660 -0.005 0.000 0.321 93 W C -0.709 175.803 176.519 -0.011 0.000 1.047 93 W CA -0.803 56.538 57.345 -0.008 0.000 1.216 93 W CB 1.013 30.470 29.460 -0.006 0.000 1.357 93 W HN 0.331 nan 8.180 nan 0.000 0.489 94 L N 4.312 125.666 121.223 0.217 0.000 2.275 94 L HA 0.354 4.693 4.340 -0.002 0.000 0.288 94 L C -0.260 176.687 176.870 0.130 0.000 1.046 94 L CA -0.149 54.766 54.840 0.125 0.000 0.805 94 L CB 0.713 42.807 42.059 0.058 0.000 1.193 94 L HN 0.279 nan 8.230 nan 0.000 0.426 95 D N 4.783 125.231 120.400 0.080 0.000 2.411 95 D HA 0.145 4.784 4.640 -0.002 0.000 0.225 95 D C 1.225 177.531 176.300 0.010 0.000 1.156 95 D CA 0.077 54.100 54.000 0.040 0.000 0.874 95 D CB 0.520 41.335 40.800 0.025 0.000 1.034 95 D HN 0.619 nan 8.370 nan 0.000 0.502 96 I N 2.790 123.352 120.570 -0.013 0.000 2.226 96 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 96 I C 1.820 177.909 176.117 -0.047 0.000 1.100 96 I CA 0.925 62.204 61.300 -0.035 0.000 1.374 96 I CB 0.120 38.081 38.000 -0.066 0.000 1.057 96 I HN 0.443 nan 8.210 nan 0.000 0.413 97 L N -0.482 120.699 121.223 -0.070 0.000 2.590 97 L HA 0.308 4.647 4.340 -0.002 0.000 0.227 97 L C 1.530 178.390 176.870 -0.016 0.000 1.099 97 L CA 0.538 55.346 54.840 -0.053 0.000 0.872 97 L CB 0.190 42.196 42.059 -0.089 0.000 1.088 97 L HN 0.446 nan 8.230 nan 0.000 0.479 98 G N 1.538 110.332 108.800 -0.012 0.000 2.157 98 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.248 98 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.248 98 G C 0.521 175.426 174.900 0.008 0.000 0.979 98 G CA 0.570 45.672 45.100 0.002 0.000 0.650 98 G HN 0.544 nan 8.290 nan 0.000 0.529 99 N N 0.196 118.902 118.700 0.011 0.000 2.203 99 N HA 0.395 5.134 4.740 -0.002 0.000 0.207 99 N C 1.633 177.155 175.510 0.020 0.000 1.130 99 N CA 0.799 53.865 53.050 0.026 0.000 0.861 99 N CB -0.057 38.464 38.487 0.056 0.000 1.005 99 N HN 1.555 nan 8.380 nan 0.000 0.507 100 G N 0.585 109.387 108.800 0.003 0.000 2.184 100 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.264 100 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.264 100 G C 0.548 175.443 174.900 -0.009 0.000 0.975 100 G CA 0.670 45.764 45.100 -0.010 0.000 0.642 100 G HN 0.388 nan 8.290 nan 0.000 0.536 101 L N -1.183 120.052 121.223 0.019 0.000 2.554 101 L HA 0.507 4.846 4.340 -0.002 0.000 0.225 101 L C 0.644 177.527 176.870 0.021 0.000 1.104 101 L CA 0.088 54.974 54.840 0.076 0.000 0.866 101 L CB 0.490 42.696 42.059 0.244 0.000 1.047 101 L HN 0.226 nan 8.230 nan 0.000 0.468 102 L N 0.951 122.113 121.223 -0.102 0.000 2.415 102 L HA 0.461 4.800 4.340 -0.002 0.000 0.268 102 L C -0.745 176.096 176.870 -0.049 0.000 0.984 102 L CA -0.160 54.586 54.840 -0.156 0.000 0.853 102 L CB 0.952 42.746 42.059 -0.440 0.000 1.215 102 L HN -0.028 nan 8.230 nan 0.000 0.419 103 R N 4.048 124.573 120.500 0.041 0.000 2.740 103 R HA 0.634 4.973 4.340 -0.002 0.000 0.282 103 R C -1.147 175.360 176.300 0.345 0.000 0.969 103 R CA -1.043 55.162 56.100 0.175 0.000 0.918 103 R CB 2.697 33.066 30.300 0.115 0.000 1.175 103 R HN 0.380 nan 8.270 nan 0.000 0.464 104 K N 2.906 123.522 120.400 0.360 0.000 2.468 104 K HA 0.324 4.643 4.320 -0.002 0.000 0.252 104 K C -1.393 175.172 176.600 -0.058 0.000 0.932 104 K CA -0.533 55.856 56.287 0.170 0.000 0.794 104 K CB 2.057 34.593 32.500 0.059 0.000 1.241 104 K HN 0.770 nan 8.250 nan 0.000 0.428 105 K N 0.768 120.906 120.400 -0.437 0.000 2.395 105 K HA 0.455 4.774 4.320 -0.002 0.000 0.247 105 K C -0.840 175.530 176.600 -0.383 0.000 0.973 105 K CA -0.779 55.108 56.287 -0.666 0.000 0.828 105 K CB 1.600 33.209 32.500 -1.484 0.000 1.272 105 K HN 0.262 nan 8.250 nan 0.000 0.439 106 T N 2.510 116.884 114.554 -0.300 0.000 2.817 106 T HA 0.219 4.568 4.350 -0.002 0.000 0.293 106 T C 0.956 175.541 174.700 -0.192 0.000 0.964 106 T CA -0.547 61.438 62.100 -0.191 0.000 1.085 106 T CB 0.533 69.318 68.868 -0.138 0.000 0.921 106 T HN 0.525 nan 8.240 nan 0.000 0.502 107 L N 3.042 124.180 121.223 -0.141 0.000 2.200 107 L HA 0.258 4.597 4.340 -0.002 0.000 0.200 107 L C 0.220 177.040 176.870 -0.083 0.000 1.072 107 L CA 0.401 55.174 54.840 -0.112 0.000 0.787 107 L CB 0.298 42.304 42.059 -0.088 0.000 0.957 107 L HN 0.353 nan 8.230 nan 0.000 0.459 108 V N 1.180 121.051 119.914 -0.072 0.000 2.447 108 V HA 0.330 4.449 4.120 -0.002 0.000 0.292 108 V C -2.374 173.689 176.094 -0.052 0.000 1.021 108 V CA -1.543 60.724 62.300 -0.055 0.000 0.850 108 V CB 1.644 33.438 31.823 -0.047 0.000 1.005 108 V HN -0.044 nan 8.190 nan 0.000 0.426 109 P HA 0.181 nan 4.420 nan 0.000 0.272 109 P C 0.397 177.677 177.300 -0.033 0.000 1.223 109 P CA 0.257 63.331 63.100 -0.043 0.000 0.784 109 P CB 0.870 32.545 31.700 -0.041 0.000 0.923 110 G N 2.145 110.927 108.800 -0.030 0.000 2.594 110 G HA2 0.317 4.276 3.960 -0.002 0.000 0.243 110 G HA3 0.317 4.276 3.960 -0.002 0.000 0.243 110 G C -2.382 172.506 174.900 -0.021 0.000 1.229 110 G CA -0.883 44.203 45.100 -0.023 0.000 0.843 110 G HN 0.355 nan 8.290 nan 0.000 0.578 111 P HA 0.104 nan 4.420 nan 0.000 0.268 111 P C -1.673 175.618 177.300 -0.016 0.000 1.208 111 P CA -0.896 62.194 63.100 -0.016 0.000 0.777 111 P CB 0.319 32.011 31.700 -0.013 0.000 0.875 112 P HA -0.206 nan 4.420 nan 0.000 0.217 112 P C 1.339 178.631 177.300 -0.013 0.000 1.158 112 P CA 2.168 65.259 63.100 -0.014 0.000 0.887 112 P CB -0.370 31.322 31.700 -0.013 0.000 0.792 113 G N -1.621 107.172 108.800 -0.012 0.000 2.920 113 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.208 113 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.208 113 G C 0.647 175.539 174.900 -0.013 0.000 1.159 113 G CA 0.009 45.102 45.100 -0.012 0.000 0.784 113 G HN 0.303 nan 8.290 nan 0.000 0.535 114 S N -0.196 115.496 115.700 -0.014 0.000 2.614 114 S HA 0.547 5.016 4.470 -0.002 0.000 0.265 114 S C 0.596 175.186 174.600 -0.016 0.000 1.303 114 S CA 0.119 58.310 58.200 -0.015 0.000 1.000 114 S CB 0.883 64.073 63.200 -0.016 0.000 0.935 114 S HN 0.562 nan 8.310 nan 0.000 0.551 115 S N 2.375 118.065 115.700 -0.016 0.000 2.667 115 S HA 0.642 5.111 4.470 -0.002 0.000 0.292 115 S C -0.835 173.754 174.600 -0.018 0.000 1.126 115 S CA -1.134 57.056 58.200 -0.016 0.000 0.881 115 S CB 1.016 64.206 63.200 -0.015 0.000 1.132 115 S HN 0.762 nan 8.310 nan 0.000 0.492 116 R N 1.217 121.707 120.500 -0.017 0.000 2.582 116 R HA 0.470 4.809 4.340 -0.002 0.000 0.271 116 R C -2.150 174.137 176.300 -0.021 0.000 1.078 116 R CA -1.529 54.561 56.100 -0.017 0.000 1.127 116 R CB 0.047 30.339 30.300 -0.013 0.000 1.038 116 R HN 0.544 nan 8.270 nan 0.000 0.500 117 P HA 0.115 nan 4.420 nan 0.000 0.276 117 P C -0.776 176.507 177.300 -0.028 0.000 1.261 117 P CA -0.338 62.741 63.100 -0.036 0.000 0.800 117 P CB 0.758 32.425 31.700 -0.055 0.000 1.066 118 V N 1.161 121.057 119.914 -0.031 0.000 2.513 118 V HA 0.236 4.355 4.120 -0.002 0.000 0.299 118 V C 0.756 176.837 176.094 -0.022 0.000 1.035 118 V CA -0.922 61.365 62.300 -0.021 0.000 0.889 118 V CB 1.254 33.066 31.823 -0.019 0.000 0.988 118 V HN 0.452 nan 8.190 nan 0.000 0.440 119 K N 2.461 122.856 120.400 -0.008 0.000 2.524 119 K HA 0.302 4.621 4.320 -0.002 0.000 0.279 119 K C 1.263 177.860 176.600 -0.005 0.000 0.993 119 K CA 1.039 57.326 56.287 0.000 0.000 1.030 119 K CB 0.203 32.711 32.500 0.014 0.000 0.891 119 K HN 1.158 nan 8.250 nan 0.000 0.488 120 G N 1.757 110.555 108.800 -0.004 0.000 2.258 120 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.233 120 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.233 120 G C 0.068 174.953 174.900 -0.025 0.000 1.006 120 G CA -0.279 44.817 45.100 -0.007 0.000 0.620 120 G HN 0.603 nan 8.290 nan 0.000 0.511 121 Q N 0.140 119.913 119.800 -0.044 0.000 2.417 121 Q HA 0.499 4.838 4.340 -0.002 0.000 0.241 121 Q C 0.146 176.083 176.000 -0.105 0.000 1.008 121 Q CA -0.172 55.593 55.803 -0.065 0.000 0.901 121 Q CB 1.831 30.528 28.738 -0.069 0.000 1.259 121 Q HN 0.200 nan 8.270 nan 0.000 0.489 122 V N 2.989 122.841 119.914 -0.104 0.000 2.406 122 V HA 0.201 4.320 4.120 -0.002 0.000 0.272 122 V C 0.084 176.057 176.094 -0.201 0.000 1.043 122 V CA -0.390 61.824 62.300 -0.143 0.000 0.915 122 V CB 0.786 32.561 31.823 -0.080 0.000 0.988 122 V HN 0.545 nan 8.190 nan 0.000 0.466 123 V N 2.499 122.190 119.914 -0.371 0.000 2.732 123 V HA 0.810 4.929 4.120 -0.002 0.000 0.310 123 V C -0.082 175.812 176.094 -0.332 0.000 1.053 123 V CA -0.319 61.754 62.300 -0.377 0.000 0.957 123 V CB 2.026 33.546 31.823 -0.504 0.000 1.018 123 V HN 0.728 nan 8.190 nan 0.000 0.452 124 T N 3.384 117.840 114.554 -0.162 0.000 2.812 124 T HA 0.713 5.062 4.350 -0.002 0.000 0.282 124 T C -0.368 174.340 174.700 0.013 0.000 0.990 124 T CA -0.310 61.761 62.100 -0.048 0.000 0.960 124 T CB 1.314 70.172 68.868 -0.018 0.000 0.948 124 T HN 1.428 nan 8.240 nan 0.000 0.438 125 V N 0.878 120.854 119.914 0.104 0.000 3.040 125 V HA 0.636 4.755 4.120 -0.002 0.000 0.312 125 V C -0.894 175.302 176.094 0.170 0.000 1.115 125 V CA -1.162 61.228 62.300 0.150 0.000 0.998 125 V CB 1.928 33.884 31.823 0.222 0.000 1.042 125 V HN 1.007 nan 8.190 nan 0.000 0.433 126 H N 2.701 121.811 119.070 0.067 0.000 2.594 126 H HA 0.706 5.261 4.556 -0.003 0.000 0.304 126 H C -0.944 174.421 175.328 0.063 0.000 1.068 126 H CA -0.670 55.413 56.048 0.057 0.000 1.308 126 H CB 1.567 31.352 29.762 0.038 0.000 1.409 126 H HN 0.839 nan 8.280 nan 0.000 0.460 127 L N 4.832 126.254 121.223 0.330 0.000 2.322 127 L HA 0.370 4.709 4.340 -0.002 0.000 0.281 127 L C -1.299 175.724 176.870 0.256 0.000 1.014 127 L CA -0.253 54.728 54.840 0.235 0.000 0.815 127 L CB 1.815 43.959 42.059 0.142 0.000 1.247 127 L HN 0.739 nan 8.230 nan 0.000 0.421 128 Q N 3.494 123.399 119.800 0.174 0.000 2.321 128 Q HA 0.567 4.906 4.340 -0.002 0.000 0.270 128 Q C -1.220 174.838 176.000 0.097 0.000 1.032 128 Q CA -0.682 55.200 55.803 0.132 0.000 0.784 128 Q CB 2.255 31.048 28.738 0.092 0.000 1.264 128 Q HN 0.649 nan 8.270 nan 0.000 0.448 129 T N 1.562 116.173 114.554 0.095 0.000 2.807 129 T HA 0.580 4.929 4.350 -0.002 0.000 0.279 129 T C -0.449 174.299 174.700 0.081 0.000 0.993 129 T CA -0.642 61.516 62.100 0.096 0.000 0.970 129 T CB 1.210 70.151 68.868 0.122 0.000 0.950 129 T HN 0.635 nan 8.240 nan 0.000 0.441 130 S N 2.803 118.549 115.700 0.077 0.000 2.599 130 S HA 0.797 5.266 4.470 -0.002 0.000 0.287 130 S C -0.542 174.099 174.600 0.068 0.000 1.105 130 S CA -1.060 57.178 58.200 0.063 0.000 0.899 130 S CB 0.935 64.165 63.200 0.051 0.000 1.100 130 S HN 0.527 nan 8.310 nan 0.000 0.482 131 L N 1.339 122.597 121.223 0.057 0.000 2.454 131 L HA 0.432 4.771 4.340 -0.002 0.000 0.256 131 L C 1.842 178.740 176.870 0.047 0.000 1.136 131 L CA -0.716 54.158 54.840 0.057 0.000 0.804 131 L CB 0.273 42.362 42.059 0.050 0.000 1.181 131 L HN 0.852 nan 8.230 nan 0.000 0.469 132 E N 0.777 121.004 120.200 0.044 0.000 2.118 132 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 132 E C 1.274 177.891 176.600 0.029 0.000 0.992 132 E CA 1.582 58.003 56.400 0.035 0.000 0.804 132 E CB -0.149 29.569 29.700 0.030 0.000 0.741 132 E HN 0.675 nan 8.360 nan 0.000 0.458 133 N N -0.237 118.479 118.700 0.027 0.000 2.571 133 N HA -0.029 4.710 4.740 -0.002 0.000 0.189 133 N C 1.115 176.637 175.510 0.021 0.000 1.154 133 N CA 1.046 54.109 53.050 0.022 0.000 0.907 133 N CB 0.391 38.890 38.487 0.019 0.000 0.977 133 N HN 0.195 nan 8.380 nan 0.000 0.449 134 G N -1.765 107.050 108.800 0.026 0.000 2.175 134 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 134 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 134 G C 0.017 174.928 174.900 0.019 0.000 0.982 134 G CA 0.286 45.400 45.100 0.024 0.000 0.641 134 G HN 0.451 nan 8.290 nan 0.000 0.527 135 T N 2.327 116.892 114.554 0.017 0.000 2.817 135 T HA 0.383 4.732 4.350 -0.002 0.000 0.295 135 T C 0.856 175.563 174.700 0.011 0.000 0.958 135 T CA 0.089 62.194 62.100 0.008 0.000 1.157 135 T CB 0.432 69.304 68.868 0.007 0.000 0.898 135 T HN 0.400 nan 8.240 nan 0.000 0.536 136 R N 2.578 123.077 120.500 -0.002 0.000 2.267 136 R HA 0.281 4.620 4.340 -0.002 0.000 0.319 136 R C 1.238 177.527 176.300 -0.018 0.000 1.067 136 R CA -0.349 55.753 56.100 0.003 0.000 0.936 136 R CB 0.547 30.848 30.300 0.001 0.000 1.006 136 R HN 0.570 nan 8.270 nan 0.000 0.452 137 V N -0.481 119.442 119.914 0.015 0.000 3.635 137 V HA 0.185 4.304 4.120 -0.002 0.000 0.266 137 V C 0.267 176.397 176.094 0.059 0.000 1.316 137 V CA 0.160 62.474 62.300 0.024 0.000 1.060 137 V CB 0.038 31.909 31.823 0.080 0.000 0.820 137 V HN 0.613 nan 8.190 nan 0.000 0.447 138 Q N 0.429 120.268 119.800 0.064 0.000 2.340 138 Q HA 0.660 4.999 4.340 -0.002 0.000 0.276 138 Q C -1.364 174.680 176.000 0.073 0.000 1.048 138 Q CA -0.267 55.583 55.803 0.079 0.000 0.832 138 Q CB 3.076 31.878 28.738 0.106 0.000 1.373 138 Q HN 0.533 nan 8.270 nan 0.000 0.409 139 E N 1.739 121.976 120.200 0.062 0.000 2.278 139 E HA 0.234 4.583 4.350 -0.002 0.000 0.272 139 E C -1.404 175.209 176.600 0.023 0.000 0.890 139 E CA -0.346 56.096 56.400 0.071 0.000 0.770 139 E CB 1.335 31.083 29.700 0.079 0.000 1.212 139 E HN 0.401 nan 8.360 nan 0.000 0.415 140 E N 5.055 125.256 120.200 0.002 0.000 2.402 140 E HA 0.211 4.560 4.350 -0.002 0.000 0.244 140 E C -2.247 174.227 176.600 -0.210 0.000 0.945 140 E CA -1.823 54.544 56.400 -0.055 0.000 0.774 140 E CB 1.856 31.563 29.700 0.011 0.000 1.296 140 E HN 0.380 nan 8.360 nan 0.000 0.414 141 P HA -0.065 nan 4.420 nan 0.000 0.226 141 P C 0.185 177.330 177.300 -0.258 0.000 1.153 141 P CA 0.901 63.593 63.100 -0.681 0.000 0.777 141 P CB 0.517 31.939 31.700 -0.464 0.000 0.794 142 E N -0.319 119.814 120.200 -0.112 0.000 3.626 142 E HA 0.204 4.553 4.350 -0.002 0.000 0.245 142 E C -1.293 175.326 176.600 0.031 0.000 1.236 142 E CA -0.609 55.778 56.400 -0.021 0.000 1.072 142 E CB -0.203 29.486 29.700 -0.019 0.000 1.309 142 E HN -0.158 nan 8.360 nan 0.000 0.400 143 L N 3.070 124.339 121.223 0.078 0.000 2.278 143 L HA 0.393 4.732 4.340 -0.002 0.000 0.287 143 L C -1.331 175.689 176.870 0.251 0.000 1.072 143 L CA -0.273 54.662 54.840 0.158 0.000 0.819 143 L CB 1.153 43.317 42.059 0.175 0.000 1.176 143 L HN 0.127 nan 8.230 nan 0.000 0.435 144 V N 7.474 127.522 119.914 0.223 0.000 2.448 144 V HA 0.634 4.753 4.120 -0.002 0.000 0.295 144 V C -0.336 175.924 176.094 0.276 0.000 1.025 144 V CA -0.421 61.973 62.300 0.157 0.000 0.859 144 V CB 0.967 32.830 31.823 0.066 0.000 0.988 144 V HN 0.707 nan 8.190 nan 0.000 0.431 145 F N 1.026 120.983 119.950 0.011 0.000 2.713 145 F HA 0.648 5.179 4.527 0.007 0.000 0.311 145 F C -0.401 175.404 175.800 0.009 0.000 1.141 145 F CA -0.914 57.093 58.000 0.011 0.000 0.939 145 F CB 1.437 40.445 39.000 0.014 0.000 1.325 145 F HN 0.185 nan 8.300 nan 0.000 0.453 146 T N 3.659 118.295 114.554 0.136 0.000 2.737 146 T HA 0.333 4.682 4.350 -0.002 0.000 0.296 146 T C -0.355 174.408 174.700 0.104 0.000 0.922 146 T CA -0.202 61.914 62.100 0.028 0.000 1.079 146 T CB 0.576 69.478 68.868 0.056 0.000 0.892 146 T HN 0.661 nan 8.240 nan 0.000 0.514 147 L N 4.138 125.325 121.223 -0.060 0.000 2.513 147 L HA 0.423 4.762 4.340 -0.002 0.000 0.272 147 L C 1.255 178.185 176.870 0.101 0.000 1.187 147 L CA 1.486 56.352 54.840 0.044 0.000 0.895 147 L CB -0.410 41.603 42.059 -0.075 0.000 1.147 147 L HN 0.931 nan 8.230 nan 0.000 0.483 148 G N 3.014 111.907 108.800 0.156 0.000 2.175 148 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 148 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 148 G C 0.697 175.647 174.900 0.084 0.000 0.982 148 G CA 0.293 45.450 45.100 0.096 0.000 0.641 148 G HN 0.630 nan 8.290 nan 0.000 0.527 149 D N -0.372 120.093 120.400 0.108 0.000 2.328 149 D HA 0.297 4.936 4.640 -0.002 0.000 0.226 149 D C 1.596 177.933 176.300 0.061 0.000 1.066 149 D CA 0.797 54.845 54.000 0.080 0.000 0.861 149 D CB -0.435 40.417 40.800 0.088 0.000 0.912 149 D HN 0.705 nan 8.370 nan 0.000 0.521 150 C N 0.735 120.068 119.300 0.055 0.000 4.432 150 C HA -0.141 4.318 4.460 -0.002 0.000 0.294 150 C C 0.914 175.902 174.990 -0.003 0.000 1.398 150 C CA -0.226 58.803 59.018 0.018 0.000 1.988 150 C CB -2.057 25.692 27.740 0.016 0.000 1.251 150 C HN 0.335 nan 8.230 nan 0.000 0.791 151 D N -0.075 120.324 120.400 -0.001 0.000 2.349 151 D HA 0.279 4.918 4.640 -0.002 0.000 0.214 151 D C 0.901 177.122 176.300 -0.133 0.000 1.063 151 D CA 1.134 55.119 54.000 -0.026 0.000 0.847 151 D CB 0.534 41.358 40.800 0.040 0.000 0.933 151 D HN 0.724 nan 8.370 nan 0.000 0.513 152 V N -1.700 118.082 119.914 -0.220 0.000 3.167 152 V HA 0.504 4.623 4.120 -0.002 0.000 0.310 152 V C 0.374 176.333 176.094 -0.225 0.000 1.207 152 V CA -1.594 60.518 62.300 -0.314 0.000 1.059 152 V CB 1.721 33.140 31.823 -0.672 0.000 1.079 152 V HN 0.007 nan 8.190 nan 0.000 0.446 153 I N -0.555 119.861 120.570 -0.257 0.000 2.872 153 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 153 I C 1.422 177.455 176.117 -0.139 0.000 1.216 153 I CA 0.156 61.298 61.300 -0.262 0.000 1.424 153 I CB 0.111 37.852 38.000 -0.431 0.000 1.351 153 I HN 0.826 nan 8.210 nan 0.000 0.592 154 Q N 4.293 124.053 119.800 -0.067 0.000 2.112 154 Q HA -0.243 4.096 4.340 -0.002 0.000 0.206 154 Q C 2.321 178.334 176.000 0.023 0.000 0.987 154 Q CA 2.096 57.914 55.803 0.025 0.000 0.858 154 Q CB -0.332 28.492 28.738 0.144 0.000 0.905 154 Q HN 0.952 nan 8.270 nan 0.000 0.420 155 A N 0.630 123.466 122.820 0.028 0.000 1.948 155 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 155 A C 2.009 179.588 177.584 -0.007 0.000 1.177 155 A CA 1.439 53.481 52.037 0.008 0.000 0.636 155 A CB -0.450 18.570 19.000 0.034 0.000 0.815 155 A HN 0.350 nan 8.150 nan 0.000 0.449 156 L N -0.914 120.295 121.223 -0.024 0.000 2.168 156 L HA 0.055 4.394 4.340 -0.002 0.000 0.203 156 L C 1.742 178.646 176.870 0.057 0.000 1.078 156 L CA 2.062 56.903 54.840 0.002 0.000 0.780 156 L CB -0.381 41.636 42.059 -0.070 0.000 0.939 156 L HN 0.268 nan 8.230 nan 0.000 0.451 157 D N -0.713 119.703 120.400 0.026 0.000 2.218 157 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 157 D C 2.133 178.481 176.300 0.080 0.000 0.976 157 D CA 1.183 55.245 54.000 0.103 0.000 0.853 157 D CB 0.077 40.913 40.800 0.060 0.000 0.939 157 D HN 0.349 nan 8.370 nan 0.000 0.481 158 L N -0.308 120.934 121.223 0.032 0.000 2.375 158 L HA 0.022 4.361 4.340 -0.002 0.000 0.215 158 L C 2.233 179.104 176.870 0.002 0.000 1.108 158 L CA 0.689 55.531 54.840 0.004 0.000 0.830 158 L CB -0.019 42.012 42.059 -0.047 0.000 0.959 158 L HN 0.026 nan 8.230 nan 0.000 0.457 159 S N -1.670 114.040 115.700 0.017 0.000 2.468 159 S HA -0.023 4.446 4.470 -0.002 0.000 0.226 159 S C 1.833 176.456 174.600 0.038 0.000 1.051 159 S CA 0.232 58.444 58.200 0.019 0.000 0.943 159 S CB -0.314 62.899 63.200 0.021 0.000 0.810 159 S HN 0.053 nan 8.310 nan 0.000 0.509 160 V N 3.561 123.519 119.914 0.072 0.000 2.380 160 V HA -0.064 4.055 4.120 -0.002 0.000 0.251 160 V C -0.785 175.330 176.094 0.035 0.000 1.063 160 V CA 1.993 64.338 62.300 0.075 0.000 1.055 160 V CB -1.655 30.255 31.823 0.146 0.000 0.657 160 V HN 0.411 nan 8.190 nan 0.000 0.455 161 P HA -0.056 nan 4.420 nan 0.000 0.228 161 P C 1.171 178.473 177.300 0.004 0.000 1.151 161 P CA 1.132 64.239 63.100 0.012 0.000 0.770 161 P CB -0.034 31.675 31.700 0.015 0.000 0.786 162 L N -2.545 118.681 121.223 0.005 0.000 2.741 162 L HA 0.263 4.602 4.340 -0.002 0.000 0.237 162 L C 0.761 177.627 176.870 -0.008 0.000 1.178 162 L CA -0.052 54.786 54.840 -0.002 0.000 0.973 162 L CB -0.316 41.742 42.059 -0.001 0.000 1.255 162 L HN -0.019 nan 8.230 nan 0.000 0.498 163 M N -0.833 118.764 119.600 -0.006 0.000 2.578 163 M HA 0.341 4.820 4.480 -0.002 0.000 0.321 163 M C -0.752 175.539 176.300 -0.015 0.000 1.182 163 M CA -0.740 54.553 55.300 -0.012 0.000 0.965 163 M CB 1.909 34.506 32.600 -0.004 0.000 1.694 163 M HN -0.127 nan 8.290 nan 0.000 0.461 164 D N 1.372 121.760 120.400 -0.020 0.000 2.313 164 D HA 0.223 4.862 4.640 -0.002 0.000 0.247 164 D C -0.456 175.832 176.300 -0.019 0.000 1.094 164 D CA -0.256 53.732 54.000 -0.020 0.000 0.925 164 D CB 1.271 42.058 40.800 -0.021 0.000 1.188 164 D HN 0.206 nan 8.370 nan 0.000 0.430 165 V N 1.444 121.346 119.914 -0.020 0.000 2.540 165 V HA 0.347 4.466 4.120 -0.002 0.000 0.297 165 V C 1.551 177.635 176.094 -0.016 0.000 1.024 165 V CA 1.293 63.581 62.300 -0.019 0.000 1.105 165 V CB 0.382 32.192 31.823 -0.023 0.000 0.938 165 V HN 0.958 nan 8.190 nan 0.000 0.482 166 G N 3.552 112.345 108.800 -0.012 0.000 2.213 166 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 166 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 166 G C 0.203 175.094 174.900 -0.015 0.000 0.992 166 G CA 0.175 45.268 45.100 -0.011 0.000 0.632 166 G HN 0.760 nan 8.290 nan 0.000 0.511 167 E N 1.125 121.314 120.200 -0.017 0.000 2.354 167 E HA 0.518 4.867 4.350 -0.002 0.000 0.269 167 E C -0.389 176.197 176.600 -0.023 0.000 1.036 167 E CA 0.097 56.482 56.400 -0.025 0.000 0.876 167 E CB 0.475 30.158 29.700 -0.029 0.000 1.009 167 E HN 0.094 nan 8.360 nan 0.000 0.416 168 T N 2.809 117.341 114.554 -0.036 0.000 2.758 168 T HA 0.589 4.938 4.350 -0.002 0.000 0.285 168 T C -0.726 173.942 174.700 -0.054 0.000 0.981 168 T CA -0.512 61.564 62.100 -0.041 0.000 0.965 168 T CB 1.346 70.182 68.868 -0.054 0.000 0.927 168 T HN 0.542 nan 8.240 nan 0.000 0.448 169 A N 3.363 126.157 122.820 -0.044 0.000 2.354 169 A HA 0.901 5.220 4.320 -0.002 0.000 0.321 169 A C -0.694 176.862 177.584 -0.047 0.000 1.125 169 A CA -0.919 51.080 52.037 -0.063 0.000 0.799 169 A CB 1.443 20.416 19.000 -0.046 0.000 1.293 169 A HN 0.708 nan 8.150 nan 0.000 0.452 170 M N 1.866 121.421 119.600 -0.076 0.000 2.227 170 M HA 0.600 5.079 4.480 -0.002 0.000 0.335 170 M C -1.665 174.677 176.300 0.069 0.000 1.053 170 M CA -0.613 54.685 55.300 -0.003 0.000 0.973 170 M CB 1.350 33.948 32.600 -0.003 0.000 1.623 170 M HN 0.323 nan 8.290 nan 0.000 0.434 171 V N 4.048 124.037 119.914 0.125 0.000 2.448 171 V HA 0.649 4.768 4.120 -0.002 0.000 0.295 171 V C -0.230 175.977 176.094 0.187 0.000 1.025 171 V CA -0.692 61.708 62.300 0.166 0.000 0.859 171 V CB 1.803 33.681 31.823 0.093 0.000 0.988 171 V HN 0.901 nan 8.190 nan 0.000 0.431 172 T N 1.795 116.481 114.554 0.220 0.000 2.767 172 T HA 0.842 5.191 4.350 -0.002 0.000 0.284 172 T C -0.337 174.407 174.700 0.074 0.000 0.973 172 T CA -0.466 61.703 62.100 0.115 0.000 0.996 172 T CB 1.596 70.478 68.868 0.022 0.000 0.927 172 T HN 1.067 nan 8.240 nan 0.000 0.456 173 A N 3.131 126.001 122.820 0.083 0.000 2.381 173 A HA 0.555 4.875 4.320 -0.002 0.000 0.299 173 A C -0.149 177.526 177.584 0.152 0.000 1.049 173 A CA -0.895 51.212 52.037 0.116 0.000 0.715 173 A CB 1.087 20.158 19.000 0.119 0.000 1.222 173 A HN 0.954 nan 8.150 nan 0.000 0.428 174 D N 2.179 122.713 120.400 0.224 0.000 2.449 174 D HA -0.017 4.622 4.640 -0.002 0.000 0.236 174 D C 1.588 177.966 176.300 0.129 0.000 1.149 174 D CA 0.869 54.974 54.000 0.174 0.000 0.878 174 D CB 1.025 41.947 40.800 0.204 0.000 1.198 174 D HN 0.607 nan 8.370 nan 0.000 0.446 175 S N 3.357 119.096 115.700 0.065 0.000 2.420 175 S HA -0.225 4.244 4.470 -0.002 0.000 0.237 175 S C 1.697 176.280 174.600 -0.028 0.000 1.023 175 S CA 0.900 59.132 58.200 0.053 0.000 0.991 175 S CB -0.121 63.138 63.200 0.099 0.000 0.792 175 S HN 0.609 nan 8.310 nan 0.000 0.488 176 K N 0.325 120.631 120.400 -0.157 0.000 2.209 176 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 176 K C 0.767 177.089 176.600 -0.463 0.000 1.048 176 K CA 1.208 57.285 56.287 -0.351 0.000 0.940 176 K CB -0.224 31.937 32.500 -0.565 0.000 0.729 176 K HN 0.609 nan 8.250 nan 0.000 0.451 177 Y N -0.748 119.539 120.300 -0.021 0.000 2.466 177 Y HA 0.056 4.598 4.550 -0.013 0.000 0.272 177 Y C 1.524 177.358 175.900 -0.110 0.000 1.169 177 Y CA -0.551 57.518 58.100 -0.051 0.000 1.285 177 Y CB -0.091 38.350 38.460 -0.031 0.000 1.078 177 Y HN 0.055 nan 8.280 nan 0.000 0.523 178 C N -2.258 117.014 119.300 -0.047 0.000 2.796 178 C HA 0.194 4.653 4.460 -0.002 0.000 0.071 178 C C 1.367 176.146 174.990 -0.352 0.000 2.282 178 C CA -0.273 58.635 59.018 -0.183 0.000 1.735 178 C CB -0.604 27.125 27.740 -0.017 0.000 2.728 178 C HN 0.290 nan 8.230 nan 0.000 0.361 179 Y N 1.456 121.752 120.300 -0.007 0.000 2.457 179 Y HA 0.365 4.919 4.550 0.008 0.000 0.263 179 Y C 1.680 177.542 175.900 -0.063 0.000 1.164 179 Y CA 0.822 58.902 58.100 -0.034 0.000 1.274 179 Y CB -0.742 37.697 38.460 -0.036 0.000 1.097 179 Y HN 0.912 nan 8.280 nan 0.000 0.523 180 G N 1.436 110.259 108.800 0.039 0.000 2.574 180 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.282 180 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.282 180 G C -1.571 173.242 174.900 -0.145 0.000 1.257 180 G CA 0.060 45.154 45.100 -0.011 0.000 0.956 180 G HN 0.216 nan 8.290 nan 0.000 0.560 181 P HA -0.026 nan 4.420 nan 0.000 0.218 181 P C 1.840 178.967 177.300 -0.287 0.000 1.149 181 P CA 1.989 64.825 63.100 -0.440 0.000 0.817 181 P CB -0.084 31.556 31.700 -0.100 0.000 0.785 182 Q N -0.692 119.031 119.800 -0.129 0.000 2.123 182 Q HA 0.165 4.504 4.340 -0.002 0.000 0.199 182 Q C 1.442 177.389 176.000 -0.087 0.000 0.966 182 Q CA 1.135 56.891 55.803 -0.079 0.000 0.845 182 Q CB -1.132 27.592 28.738 -0.024 0.000 0.907 182 Q HN 0.207 nan 8.270 nan 0.000 0.439 183 G N 0.854 109.619 108.800 -0.058 0.000 2.697 183 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.240 183 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.240 183 G C -0.558 174.237 174.900 -0.175 0.000 1.346 183 G CA -0.042 45.017 45.100 -0.068 0.000 0.887 183 G HN 0.309 nan 8.290 nan 0.000 0.569 184 R N -0.183 120.121 120.500 -0.326 0.000 2.625 184 R HA 0.501 4.840 4.340 -0.002 0.000 0.286 184 R C 0.043 176.142 176.300 -0.335 0.000 1.406 184 R CA -0.175 55.653 56.100 -0.453 0.000 1.052 184 R CB 0.527 30.269 30.300 -0.930 0.000 1.203 184 R HN 0.662 nan 8.270 nan 0.000 0.502 185 S N 3.793 119.332 115.700 -0.268 0.000 2.558 185 S HA 0.082 4.551 4.470 -0.002 0.000 0.288 185 S C -1.519 172.816 174.600 -0.442 0.000 1.318 185 S CA -0.655 57.378 58.200 -0.279 0.000 1.056 185 S CB 1.048 64.129 63.200 -0.198 0.000 0.853 185 S HN 0.560 nan 8.310 nan 0.000 0.505 186 P HA 0.209 nan 4.420 nan 0.000 0.267 186 P C -0.086 177.057 177.300 -0.262 0.000 1.289 186 P CA 0.302 63.132 63.100 -0.450 0.000 0.866 186 P CB 0.184 31.643 31.700 -0.401 0.000 1.309 187 Y N -0.336 119.916 120.300 -0.080 0.000 2.497 187 Y HA 0.329 4.878 4.550 -0.001 0.000 0.265 187 Y C 1.164 177.025 175.900 -0.065 0.000 1.111 187 Y CA -0.882 57.181 58.100 -0.062 0.000 1.288 187 Y CB -0.129 38.299 38.460 -0.054 0.000 1.082 187 Y HN -0.146 nan 8.280 nan 0.000 0.536 188 I N 4.051 124.615 120.570 -0.009 0.000 2.382 188 I HA 0.302 4.471 4.170 -0.002 0.000 0.286 188 I C -2.436 173.651 176.117 -0.049 0.000 1.002 188 I CA -2.204 59.079 61.300 -0.028 0.000 1.135 188 I CB 1.944 39.881 38.000 -0.104 0.000 1.288 188 I HN -0.211 nan 8.210 nan 0.000 0.448 189 P HA 0.340 nan 4.420 nan 0.000 0.276 189 P C -2.670 174.607 177.300 -0.038 0.000 1.261 189 P CA -1.914 61.173 63.100 -0.021 0.000 0.800 189 P CB -0.258 31.447 31.700 0.009 0.000 1.066 190 P HA -0.066 nan 4.420 nan 0.000 0.265 190 P C -0.064 177.166 177.300 -0.116 0.000 1.187 190 P CA 0.967 63.937 63.100 -0.216 0.000 0.766 190 P CB -0.452 31.102 31.700 -0.243 0.000 0.820 191 H N -1.520 117.567 119.070 0.028 0.000 2.770 191 H HA -0.184 4.371 4.556 -0.002 0.000 0.309 191 H C 0.066 175.411 175.328 0.029 0.000 1.206 191 H CA 0.736 56.796 56.048 0.019 0.000 1.147 191 H CB -1.931 27.834 29.762 0.005 0.000 1.422 191 H HN 0.523 nan 8.280 nan 0.000 0.420 192 A N 0.364 123.251 122.820 0.113 0.000 2.276 192 A HA 0.706 5.025 4.320 -0.002 0.000 0.300 192 A C 0.832 178.478 177.584 0.103 0.000 1.235 192 A CA 0.158 52.256 52.037 0.101 0.000 0.867 192 A CB 0.579 19.634 19.000 0.092 0.000 1.137 192 A HN 0.615 nan 8.150 nan 0.000 0.527 193 A N 2.957 125.830 122.820 0.087 0.000 2.407 193 A HA 0.601 4.920 4.320 -0.002 0.000 0.248 193 A C -0.061 177.576 177.584 0.088 0.000 1.082 193 A CA 0.057 52.144 52.037 0.083 0.000 0.785 193 A CB 0.025 19.063 19.000 0.064 0.000 1.020 193 A HN 0.859 nan 8.150 nan 0.000 0.489 194 L N 0.794 122.073 121.223 0.094 0.000 2.341 194 L HA 0.447 4.786 4.340 -0.002 0.000 0.267 194 L C -0.815 176.108 176.870 0.089 0.000 1.009 194 L CA -0.744 54.154 54.840 0.097 0.000 0.819 194 L CB 2.129 44.257 42.059 0.115 0.000 1.323 194 L HN 0.654 nan 8.230 nan 0.000 0.425 195 C N 3.004 122.356 119.300 0.088 0.000 2.303 195 C HA 0.595 5.055 4.460 -0.002 0.000 0.326 195 C C -0.003 175.041 174.990 0.090 0.000 1.285 195 C CA -0.593 58.481 59.018 0.093 0.000 1.675 195 C CB 0.494 28.288 27.740 0.089 0.000 2.289 195 C HN 0.479 nan 8.230 nan 0.000 0.512 196 L N 3.456 124.734 121.223 0.092 0.000 2.325 196 L HA 0.514 4.853 4.340 -0.002 0.000 0.281 196 L C -0.023 176.888 176.870 0.069 0.000 1.004 196 L CA -0.153 54.736 54.840 0.081 0.000 0.823 196 L CB 1.242 43.346 42.059 0.074 0.000 1.236 196 L HN 0.673 nan 8.230 nan 0.000 0.415 197 E N 3.176 123.410 120.200 0.057 0.000 2.146 197 E HA 0.525 4.874 4.350 -0.002 0.000 0.282 197 E C -1.493 175.128 176.600 0.035 0.000 0.989 197 E CA -0.566 55.851 56.400 0.029 0.000 0.799 197 E CB 1.635 31.336 29.700 0.001 0.000 1.088 197 E HN 0.347 nan 8.360 nan 0.000 0.397 198 V N 4.130 124.061 119.914 0.029 0.000 2.525 198 V HA 0.298 4.417 4.120 -0.002 0.000 0.299 198 V C -0.391 175.723 176.094 0.034 0.000 1.034 198 V CA -0.806 61.530 62.300 0.059 0.000 0.863 198 V CB 2.051 33.918 31.823 0.074 0.000 0.999 198 V HN 0.718 nan 8.190 nan 0.000 0.423 199 T N 6.025 120.611 114.554 0.053 0.000 2.758 199 T HA 0.494 4.843 4.350 -0.002 0.000 0.285 199 T C -0.475 174.263 174.700 0.063 0.000 0.981 199 T CA -0.230 61.892 62.100 0.036 0.000 0.965 199 T CB 1.155 70.034 68.868 0.018 0.000 0.927 199 T HN 0.439 nan 8.240 nan 0.000 0.448 200 L N 4.569 125.813 121.223 0.035 0.000 2.278 200 L HA 0.418 4.757 4.340 -0.002 0.000 0.287 200 L C 0.883 177.760 176.870 0.012 0.000 1.072 200 L CA 0.310 55.165 54.840 0.025 0.000 0.819 200 L CB 0.299 42.362 42.059 0.007 0.000 1.176 200 L HN 0.526 nan 8.230 nan 0.000 0.435 201 K N 2.280 122.688 120.400 0.013 0.000 2.168 201 K HA 0.197 4.516 4.320 -0.002 0.000 0.201 201 K C 0.041 176.635 176.600 -0.011 0.000 1.049 201 K CA 1.029 57.322 56.287 0.009 0.000 0.974 201 K CB 0.275 32.789 32.500 0.023 0.000 0.792 201 K HN 0.781 nan 8.250 nan 0.000 0.463 202 T N -1.840 112.697 114.554 -0.028 0.000 2.894 202 T HA 0.707 5.056 4.350 -0.002 0.000 0.309 202 T C -1.609 173.050 174.700 -0.068 0.000 1.208 202 T CA -1.083 60.993 62.100 -0.039 0.000 1.016 202 T CB 2.275 71.122 68.868 -0.035 0.000 1.192 202 T HN 0.050 nan 8.240 nan 0.000 0.491 203 A N 1.654 124.436 122.820 -0.063 0.000 2.414 203 A HA 0.780 5.099 4.320 -0.002 0.000 0.286 203 A C -0.422 177.126 177.584 -0.060 0.000 1.073 203 A CA -0.590 51.399 52.037 -0.080 0.000 0.727 203 A CB 0.975 19.930 19.000 -0.074 0.000 1.215 203 A HN 2.026 nan 8.150 nan 0.000 0.430 204 V N -0.327 119.549 119.914 -0.063 0.000 2.876 204 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 204 V C -0.515 175.553 176.094 -0.043 0.000 1.085 204 V CA -1.048 61.225 62.300 -0.044 0.000 0.945 204 V CB 1.649 33.450 31.823 -0.037 0.000 1.017 204 V HN 0.667 nan 8.190 nan 0.000 0.428 205 D N 0.000 120.381 120.400 -0.031 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 205 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 205 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683