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 2q5e_1_C DATA FIRST_RESID 90 DATA SEQUENCE LLPEVTEEDQ GRICVVIDLD ETLVHSSFKP IXXADFIVPI EIEGTTHQVY DATA SEQUENCE VLKRPYVDEF LRRMGELFEC VLFTASLAKY ADPVTDLLDR CGVFRARLFR DATA SEQUENCE ESCVFHQGCY VKDLSRLGRD LRKTLILDNS PASYIFHPEN AVPVQSWFDD DATA SEQUENCE MADTELLNLI PIFEELSGAE DVYTSLGQLR 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.803 176.870 -0.112 0.000 1.165 90 L CA 0.000 54.792 54.840 -0.081 0.000 0.813 90 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 91 L N 1.739 122.906 121.223 -0.094 0.000 2.399 91 L HA 0.468 4.808 4.340 0.001 0.000 0.265 91 L C -1.793 175.045 176.870 -0.054 0.000 1.089 91 L CA -1.763 53.026 54.840 -0.085 0.000 0.802 91 L CB 0.210 42.225 42.059 -0.074 0.000 1.180 91 L HN 0.115 nan 8.230 nan 0.000 0.454 92 P HA 0.128 nan 4.420 nan 0.000 0.275 92 P C -1.112 176.173 177.300 -0.025 0.000 1.266 92 P CA -0.646 62.435 63.100 -0.032 0.000 0.793 92 P CB 0.288 31.970 31.700 -0.030 0.000 1.074 93 E N -0.547 119.643 120.200 -0.018 0.000 2.413 93 E HA 0.148 4.499 4.350 0.001 0.000 0.263 93 E C -0.047 176.545 176.600 -0.014 0.000 1.015 93 E CA -0.661 55.730 56.400 -0.014 0.000 0.916 93 E CB 0.348 30.042 29.700 -0.011 0.000 0.947 93 E HN 0.137 nan 8.360 nan 0.000 0.440 94 V N 3.828 123.735 119.914 -0.012 0.000 2.617 94 V HA -0.043 4.078 4.120 0.001 0.000 0.304 94 V C 0.461 176.548 176.094 -0.012 0.000 1.040 94 V CA 0.438 62.731 62.300 -0.011 0.000 1.149 94 V CB 0.387 32.205 31.823 -0.007 0.000 0.914 94 V HN 0.890 nan 8.190 nan 0.000 0.487 95 T N 2.649 117.195 114.554 -0.013 0.000 2.726 95 T HA 0.195 4.546 4.350 0.001 0.000 0.294 95 T C 1.016 175.707 174.700 -0.015 0.000 1.013 95 T CA 0.426 62.517 62.100 -0.014 0.000 0.996 95 T CB 0.541 69.400 68.868 -0.015 0.000 1.016 95 T HN 0.783 nan 8.240 nan 0.000 0.529 96 E N 0.530 120.721 120.200 -0.015 0.000 2.085 96 E HA -0.198 4.152 4.350 0.001 0.000 0.194 96 E C 2.174 178.762 176.600 -0.020 0.000 0.994 96 E CA 1.774 58.164 56.400 -0.016 0.000 0.801 96 E CB -0.068 29.622 29.700 -0.016 0.000 0.743 96 E HN 0.948 nan 8.360 nan 0.000 0.453 97 E N 0.285 120.471 120.200 -0.022 0.000 2.358 97 E HA -0.123 4.228 4.350 0.001 0.000 0.195 97 E C 0.856 177.438 176.600 -0.030 0.000 1.010 97 E CA 0.865 57.249 56.400 -0.027 0.000 0.856 97 E CB 0.162 29.844 29.700 -0.030 0.000 0.795 97 E HN 0.108 nan 8.360 nan 0.000 0.504 98 D N 0.938 121.324 120.400 -0.024 0.000 2.319 98 D HA -0.014 4.626 4.640 0.001 0.000 0.230 98 D C 1.180 177.469 176.300 -0.018 0.000 1.094 98 D CA 0.051 54.038 54.000 -0.021 0.000 0.856 98 D CB 0.249 41.043 40.800 -0.010 0.000 0.915 98 D HN 0.299 nan 8.370 nan 0.000 0.517 99 Q N 0.442 120.229 119.800 -0.020 0.000 2.028 99 Q HA -0.174 4.166 4.340 0.001 0.000 0.213 99 Q C 1.513 177.504 176.000 -0.016 0.000 1.017 99 Q CA 1.935 57.728 55.803 -0.017 0.000 0.875 99 Q CB -0.136 28.591 28.738 -0.019 0.000 0.962 99 Q HN 0.264 nan 8.270 nan 0.000 0.413 100 G N -0.414 108.372 108.800 -0.022 0.000 4.098 100 G HA2 0.244 4.205 3.960 0.001 0.000 0.300 100 G HA3 0.244 4.205 3.960 0.001 0.000 0.300 100 G C -0.535 174.350 174.900 -0.025 0.000 1.187 100 G CA -0.453 44.635 45.100 -0.020 0.000 0.964 100 G HN -0.017 nan 8.290 nan 0.000 0.559 101 R N -0.041 120.448 120.500 -0.018 0.000 2.486 101 R HA 0.436 4.777 4.340 0.001 0.000 0.286 101 R C -0.206 176.123 176.300 0.049 0.000 0.999 101 R CA -0.722 55.370 56.100 -0.015 0.000 0.993 101 R CB 1.823 32.113 30.300 -0.017 0.000 1.084 101 R HN 0.143 nan 8.270 nan 0.000 0.487 102 I N 1.307 121.949 120.570 0.121 0.000 2.588 102 I HA -0.046 4.125 4.170 0.001 0.000 0.283 102 I C 0.571 176.832 176.117 0.240 0.000 1.119 102 I CA 0.005 61.431 61.300 0.210 0.000 1.419 102 I CB 0.746 38.956 38.000 0.351 0.000 1.394 102 I HN 0.523 nan 8.210 nan 0.000 0.562 103 C N 7.942 127.313 119.300 0.118 0.000 2.394 103 C HA 0.536 4.996 4.460 0.001 0.000 0.362 103 C C 0.084 175.090 174.990 0.027 0.000 1.268 103 C CA -0.372 58.688 59.018 0.071 0.000 1.828 103 C CB -0.657 27.106 27.740 0.037 0.000 2.442 103 C HN 0.524 nan 8.230 nan 0.000 0.549 104 V N 7.189 127.081 119.914 -0.036 0.000 2.459 104 V HA 0.467 4.587 4.120 0.001 0.000 0.295 104 V C -0.012 176.070 176.094 -0.021 0.000 1.029 104 V CA -0.496 61.727 62.300 -0.129 0.000 0.874 104 V CB 1.558 33.125 31.823 -0.427 0.000 0.985 104 V HN 0.690 nan 8.190 nan 0.000 0.438 105 V N 6.605 126.536 119.914 0.028 0.000 2.384 105 V HA 0.530 4.651 4.120 0.001 0.000 0.287 105 V C -0.307 175.847 176.094 0.099 0.000 1.020 105 V CA -0.228 62.135 62.300 0.106 0.000 0.850 105 V CB 1.516 33.439 31.823 0.167 0.000 0.987 105 V HN 0.698 nan 8.190 nan 0.000 0.436 106 I N 4.163 124.801 120.570 0.112 0.000 2.465 106 I HA 0.411 4.581 4.170 0.001 0.000 0.291 106 I C -0.543 175.614 176.117 0.067 0.000 1.014 106 I CA -0.637 60.729 61.300 0.110 0.000 1.093 106 I CB 2.137 40.263 38.000 0.209 0.000 1.267 106 I HN 0.478 nan 8.210 nan 0.000 0.431 107 D N 3.615 124.063 120.400 0.080 0.000 2.313 107 D HA 0.221 4.862 4.640 0.001 0.000 0.247 107 D C 0.300 176.642 176.300 0.070 0.000 1.094 107 D CA -0.233 53.809 54.000 0.070 0.000 0.925 107 D CB 1.626 42.475 40.800 0.081 0.000 1.188 107 D HN 0.321 nan 8.370 nan 0.000 0.430 108 L N 1.923 123.192 121.223 0.076 0.000 2.046 108 L HA 0.176 4.517 4.340 0.001 0.000 0.203 108 L C 0.222 177.182 176.870 0.151 0.000 1.111 108 L CA 1.044 55.947 54.840 0.103 0.000 0.769 108 L CB -0.485 41.637 42.059 0.105 0.000 0.914 108 L HN 0.438 nan 8.230 nan 0.000 0.448 109 D N 1.068 121.584 120.400 0.194 0.000 2.493 109 D HA -0.019 4.622 4.640 0.001 0.000 0.240 109 D C 0.418 176.804 176.300 0.144 0.000 1.142 109 D CA 0.544 54.669 54.000 0.208 0.000 0.872 109 D CB 0.905 41.824 40.800 0.199 0.000 1.173 109 D HN 0.267 nan 8.370 nan 0.000 0.467 110 E N 0.346 120.629 120.200 0.139 0.000 3.253 110 E HA -0.232 4.119 4.350 0.001 0.000 0.284 110 E C 0.779 177.413 176.600 0.056 0.000 0.958 110 E CA 1.612 58.010 56.400 -0.004 0.000 0.917 110 E CB -1.436 28.151 29.700 -0.188 0.000 1.466 110 E HN 0.472 nan 8.360 nan 0.000 0.455 111 T N -1.899 112.710 114.554 0.091 0.000 3.138 111 T HA 0.314 4.664 4.350 0.001 0.000 0.245 111 T C 1.640 176.331 174.700 -0.015 0.000 0.982 111 T CA 0.680 62.806 62.100 0.044 0.000 1.134 111 T CB 0.194 69.095 68.868 0.055 0.000 1.032 111 T HN 0.088 nan 8.240 nan 0.000 0.442 112 L N 1.107 122.346 121.223 0.027 0.000 2.467 112 L HA 0.399 4.739 4.340 0.001 0.000 0.213 112 L C 0.777 177.633 176.870 -0.022 0.000 1.053 112 L CA -0.032 54.796 54.840 -0.020 0.000 0.847 112 L CB 0.301 42.408 42.059 0.081 0.000 1.075 112 L HN 0.167 nan 8.230 nan 0.000 0.479 113 V N -3.366 116.628 119.914 0.132 0.000 3.164 113 V HA 0.616 4.736 4.120 0.001 0.000 0.313 113 V C -1.412 174.964 176.094 0.471 0.000 1.188 113 V CA -0.743 61.718 62.300 0.267 0.000 1.058 113 V CB 1.976 33.949 31.823 0.249 0.000 1.110 113 V HN 0.205 nan 8.190 nan 0.000 0.453 114 H N -0.163 119.159 119.070 0.421 0.000 3.017 114 H HA 0.759 5.316 4.556 0.001 0.000 0.340 114 H C -1.009 174.463 175.328 0.241 0.000 1.014 114 H CA 0.072 56.285 56.048 0.275 0.000 1.341 114 H CB 1.656 31.499 29.762 0.134 0.000 1.739 114 H HN 0.910 nan 8.280 nan 0.000 0.506 115 S N 2.789 118.332 115.700 -0.262 0.000 2.638 115 S HA 0.742 5.213 4.470 0.001 0.000 0.298 115 S C -0.816 173.541 174.600 -0.404 0.000 1.111 115 S CA -0.548 57.520 58.200 -0.219 0.000 1.027 115 S CB 1.525 64.784 63.200 0.098 0.000 1.064 115 S HN 0.709 nan 8.310 nan 0.000 0.525 116 S N -0.079 115.502 115.700 -0.198 0.000 2.547 116 S HA 0.519 4.989 4.470 0.001 0.000 0.270 116 S C -0.894 173.718 174.600 0.019 0.000 1.150 116 S CA -0.619 57.531 58.200 -0.083 0.000 0.850 116 S CB 0.319 63.507 63.200 -0.019 0.000 1.118 116 S HN 0.501 nan 8.310 nan 0.000 0.461 117 F N 1.803 121.826 119.950 0.121 0.000 2.797 117 F HA 0.369 4.896 4.527 0.000 0.000 0.302 117 F C 1.383 177.273 175.800 0.149 0.000 1.130 117 F CA 0.127 58.237 58.000 0.184 0.000 1.387 117 F CB 0.348 39.395 39.000 0.079 0.000 1.107 117 F HN 0.392 nan 8.300 nan 0.000 0.577 118 K N 2.550 123.036 120.400 0.143 0.000 2.250 118 K HA 0.241 4.561 4.320 0.001 0.000 0.280 118 K C -2.606 173.735 176.600 -0.433 0.000 1.098 118 K CA -2.109 54.147 56.287 -0.053 0.000 0.916 118 K CB 0.579 33.065 32.500 -0.022 0.000 1.209 118 K HN -0.150 nan 8.250 nan 0.000 0.461 119 P HA -0.051 nan 4.420 nan 0.000 0.261 119 P C -0.497 176.377 177.300 -0.710 0.000 1.183 119 P CA 0.285 62.670 63.100 -1.191 0.000 0.761 119 P CB 0.254 31.726 31.700 -0.380 0.000 0.785 124 D N 0.440 120.713 120.400 -0.211 0.000 2.104 124 D HA -0.028 4.613 4.640 0.001 0.000 0.194 124 D C 0.256 176.131 176.300 -0.708 0.000 0.994 124 D CA 2.093 55.770 54.000 -0.538 0.000 0.830 124 D CB 0.086 40.415 40.800 -0.785 0.000 0.959 124 D HN 0.603 nan 8.370 nan 0.000 0.452 125 F N -0.953 119.003 119.950 0.009 0.000 2.613 125 F HA 0.538 5.065 4.527 -0.000 0.000 0.314 125 F C -0.287 175.460 175.800 -0.089 0.000 1.075 125 F CA -1.109 56.869 58.000 -0.037 0.000 0.945 125 F CB 1.784 40.754 39.000 -0.050 0.000 1.310 125 F HN -0.382 nan 8.300 nan 0.000 0.467 126 I N 2.210 122.814 120.570 0.057 0.000 2.498 126 I HA 0.628 4.798 4.170 0.001 0.000 0.290 126 I C -1.229 174.812 176.117 -0.127 0.000 1.032 126 I CA -1.051 60.140 61.300 -0.183 0.000 1.073 126 I CB 2.313 40.153 38.000 -0.268 0.000 1.251 126 I HN 0.510 nan 8.210 nan 0.000 0.426 127 V N 5.355 125.165 119.914 -0.173 0.000 2.709 127 V HA 0.746 4.866 4.120 0.001 0.000 0.308 127 V C -2.821 173.224 176.094 -0.082 0.000 1.062 127 V CA -2.176 60.056 62.300 -0.112 0.000 0.901 127 V CB 2.166 33.925 31.823 -0.108 0.000 1.003 127 V HN 0.502 nan 8.190 nan 0.000 0.425 128 P HA 0.489 nan 4.420 nan 0.000 0.285 128 P C -1.172 176.160 177.300 0.054 0.000 1.259 128 P CA -0.140 62.969 63.100 0.014 0.000 0.794 128 P CB 1.309 33.011 31.700 0.005 0.000 0.940 129 I N 1.958 122.609 120.570 0.135 0.000 2.533 129 I HA 0.266 4.436 4.170 0.001 0.000 0.290 129 I C 0.517 176.749 176.117 0.191 0.000 1.056 129 I CA -1.216 60.181 61.300 0.162 0.000 1.057 129 I CB 1.769 39.915 38.000 0.243 0.000 1.240 129 I HN 0.426 nan 8.210 nan 0.000 0.423 130 E N 7.304 127.578 120.200 0.123 0.000 2.313 130 E HA 0.563 4.913 4.350 0.001 0.000 0.276 130 E C -1.299 175.371 176.600 0.117 0.000 1.031 130 E CA -0.052 56.416 56.400 0.113 0.000 0.857 130 E CB 1.136 30.870 29.700 0.058 0.000 1.040 130 E HN 0.506 nan 8.360 nan 0.000 0.408 131 I N 3.311 123.961 120.570 0.134 0.000 2.503 131 I HA 0.174 4.344 4.170 0.001 0.000 0.282 131 I C -0.750 175.403 176.117 0.059 0.000 1.059 131 I CA -0.883 60.458 61.300 0.069 0.000 1.081 131 I CB 1.471 39.465 38.000 -0.009 0.000 1.210 131 I HN 0.764 nan 8.210 nan 0.000 0.450 132 E N 4.468 124.683 120.200 0.026 0.000 2.332 132 E HA -0.235 4.115 4.350 0.001 0.000 0.162 132 E C 1.236 177.854 176.600 0.030 0.000 1.637 132 E CA 1.025 57.436 56.400 0.018 0.000 0.654 132 E CB -0.722 28.981 29.700 0.006 0.000 1.072 132 E HN 1.142 nan 8.360 nan 0.000 0.336 133 G N 1.433 110.249 108.800 0.027 0.000 2.284 133 G HA2 -0.424 3.536 3.960 0.001 0.000 0.268 133 G HA3 -0.424 3.536 3.960 0.001 0.000 0.268 133 G C 0.417 175.333 174.900 0.027 0.000 0.980 133 G CA 1.273 46.387 45.100 0.023 0.000 0.631 133 G HN 1.071 nan 8.290 nan 0.000 0.548 134 T N -0.720 113.865 114.554 0.051 0.000 2.807 134 T HA 0.607 4.958 4.350 0.001 0.000 0.279 134 T C 0.081 174.810 174.700 0.049 0.000 0.993 134 T CA 0.487 62.600 62.100 0.022 0.000 0.970 134 T CB 1.759 70.612 68.868 -0.025 0.000 0.950 134 T HN 0.313 nan 8.240 nan 0.000 0.441 135 T N 5.010 119.560 114.554 -0.007 0.000 2.834 135 T HA 0.290 4.640 4.350 0.001 0.000 0.298 135 T C -0.286 174.374 174.700 -0.065 0.000 0.966 135 T CA 0.124 62.244 62.100 0.034 0.000 1.141 135 T CB -0.141 68.737 68.868 0.017 0.000 0.905 135 T HN 0.716 nan 8.240 nan 0.000 0.535 136 H N 0.914 120.068 119.070 0.140 0.000 2.676 136 H HA 0.534 5.091 4.556 0.001 0.000 0.352 136 H C 0.041 175.490 175.328 0.201 0.000 1.193 136 H CA -0.824 55.356 56.048 0.221 0.000 1.243 136 H CB 0.878 30.867 29.762 0.378 0.000 1.751 136 H HN 0.330 nan 8.280 nan 0.000 0.567 137 Q N 0.804 120.801 119.800 0.328 0.000 2.309 137 Q HA 0.456 4.796 4.340 0.001 0.000 0.264 137 Q C -0.871 175.121 176.000 -0.013 0.000 1.008 137 Q CA -0.808 55.017 55.803 0.037 0.000 0.853 137 Q CB 2.899 31.554 28.738 -0.139 0.000 1.314 137 Q HN 0.313 nan 8.270 nan 0.000 0.448 138 V N 2.484 122.244 119.914 -0.257 0.000 2.581 138 V HA 0.397 4.518 4.120 0.001 0.000 0.303 138 V C -1.171 174.727 176.094 -0.326 0.000 1.041 138 V CA -0.724 61.403 62.300 -0.289 0.000 0.907 138 V CB 1.203 32.854 31.823 -0.287 0.000 0.994 138 V HN 0.601 nan 8.190 nan 0.000 0.442 139 Y N 2.776 123.031 120.300 -0.075 0.000 2.376 139 Y HA 0.607 5.157 4.550 0.001 0.000 0.326 139 Y C -0.099 175.789 175.900 -0.020 0.000 0.970 139 Y CA -0.774 57.316 58.100 -0.017 0.000 1.248 139 Y CB 1.857 40.309 38.460 -0.013 0.000 1.117 139 Y HN 0.376 nan 8.280 nan 0.000 0.476 140 V N 5.145 125.133 119.914 0.123 0.000 2.459 140 V HA 0.470 4.591 4.120 0.001 0.000 0.295 140 V C -0.186 175.983 176.094 0.126 0.000 1.029 140 V CA -1.006 61.387 62.300 0.155 0.000 0.874 140 V CB 1.723 33.719 31.823 0.288 0.000 0.985 140 V HN 0.564 nan 8.190 nan 0.000 0.438 141 L N 4.315 125.643 121.223 0.176 0.000 2.317 141 L HA 0.567 4.908 4.340 0.001 0.000 0.281 141 L C 0.109 177.145 176.870 0.276 0.000 1.024 141 L CA -0.698 54.266 54.840 0.206 0.000 0.810 141 L CB 1.686 43.949 42.059 0.340 0.000 1.240 141 L HN 0.571 nan 8.230 nan 0.000 0.427 142 K N 3.151 123.592 120.400 0.070 0.000 2.205 142 K HA 0.335 4.655 4.320 0.001 0.000 0.279 142 K C -0.235 176.181 176.600 -0.307 0.000 1.027 142 K CA -0.673 55.595 56.287 -0.031 0.000 0.932 142 K CB 1.711 34.175 32.500 -0.060 0.000 1.032 142 K HN 0.485 nan 8.250 nan 0.000 0.466 143 R N 3.379 123.448 120.500 -0.718 0.000 2.594 143 R HA 0.133 4.473 4.340 0.001 0.000 0.272 143 R C -2.367 173.460 176.300 -0.788 0.000 1.074 143 R CA -1.351 53.853 56.100 -1.493 0.000 1.105 143 R CB 0.322 29.713 30.300 -1.515 0.000 1.008 143 R HN 0.243 nan 8.270 nan 0.000 0.472 144 P HA -0.018 nan 4.420 nan 0.000 0.263 144 P C -1.250 175.713 177.300 -0.561 0.000 1.195 144 P CA 0.690 63.342 63.100 -0.746 0.000 0.762 144 P CB -0.007 31.207 31.700 -0.809 0.000 0.799 145 Y N -0.440 119.799 120.300 -0.101 0.000 4.883 145 Y HA -0.255 4.296 4.550 0.001 0.000 0.252 145 Y C 1.404 177.312 175.900 0.014 0.000 0.990 145 Y CA -0.339 57.741 58.100 -0.033 0.000 2.028 145 Y CB -2.210 36.235 38.460 -0.025 0.000 1.513 145 Y HN 0.188 nan 8.280 nan 0.000 0.645 146 V N 0.667 120.614 119.914 0.055 0.000 2.283 146 V HA -0.225 3.895 4.120 0.001 0.000 0.243 146 V C 1.957 178.149 176.094 0.164 0.000 1.039 146 V CA 2.625 64.981 62.300 0.094 0.000 1.016 146 V CB -0.190 31.624 31.823 -0.014 0.000 0.650 146 V HN 0.466 nan 8.190 nan 0.000 0.449 147 D N -0.301 120.165 120.400 0.110 0.000 2.160 147 D HA -0.247 4.393 4.640 0.001 0.000 0.189 147 D C 2.061 178.415 176.300 0.090 0.000 1.003 147 D CA 1.972 56.027 54.000 0.092 0.000 0.846 147 D CB -0.247 40.600 40.800 0.078 0.000 0.949 147 D HN 0.514 nan 8.370 nan 0.000 0.446 148 E N -0.067 120.207 120.200 0.124 0.000 2.107 148 E HA -0.109 4.242 4.350 0.001 0.000 0.191 148 E C 2.031 178.688 176.600 0.095 0.000 0.982 148 E CA 0.052 56.508 56.400 0.094 0.000 0.809 148 E CB -0.390 29.370 29.700 0.099 0.000 0.756 148 E HN 0.270 nan 8.360 nan 0.000 0.459 149 F N 1.979 121.947 119.950 0.030 0.000 2.043 149 F HA -0.264 4.264 4.527 0.000 0.000 0.297 149 F C 2.238 178.018 175.800 -0.034 0.000 1.121 149 F CA 1.540 59.546 58.000 0.009 0.000 1.199 149 F CB -0.537 38.474 39.000 0.017 0.000 0.968 149 F HN -0.074 nan 8.300 nan 0.000 0.478 150 L N -0.167 121.055 121.223 -0.002 0.000 2.043 150 L HA -0.282 4.059 4.340 0.001 0.000 0.212 150 L C 2.833 179.564 176.870 -0.232 0.000 1.075 150 L CA 1.673 56.412 54.840 -0.169 0.000 0.752 150 L CB -0.770 41.247 42.059 -0.071 0.000 0.891 150 L HN 0.170 nan 8.230 nan 0.000 0.432 151 R N 0.527 120.945 120.500 -0.137 0.000 2.070 151 R HA -0.161 4.180 4.340 0.001 0.000 0.233 151 R C 2.428 178.641 176.300 -0.144 0.000 1.137 151 R CA 1.691 57.719 56.100 -0.119 0.000 0.945 151 R CB -0.163 30.099 30.300 -0.063 0.000 0.845 151 R HN 0.354 nan 8.270 nan 0.000 0.430 152 R N -0.491 119.917 120.500 -0.153 0.000 2.092 152 R HA -0.020 4.321 4.340 0.001 0.000 0.231 152 R C 2.348 178.540 176.300 -0.180 0.000 1.119 152 R CA 1.184 57.198 56.100 -0.144 0.000 0.970 152 R CB -0.161 30.075 30.300 -0.106 0.000 0.864 152 R HN 0.175 nan 8.270 nan 0.000 0.440 153 M N -0.363 119.041 119.600 -0.326 0.000 2.159 153 M HA -0.044 4.436 4.480 0.001 0.000 0.263 153 M C 2.231 178.470 176.300 -0.101 0.000 1.063 153 M CA 1.498 56.644 55.300 -0.257 0.000 1.110 153 M CB -1.144 31.108 32.600 -0.579 0.000 1.374 153 M HN 0.272 nan 8.290 nan 0.000 0.411 154 G N -0.578 108.112 108.800 -0.183 0.000 2.679 154 G HA2 -0.135 3.826 3.960 0.001 0.000 0.212 154 G HA3 -0.135 3.826 3.960 0.001 0.000 0.212 154 G C 1.415 176.249 174.900 -0.111 0.000 1.137 154 G CA 0.266 45.276 45.100 -0.150 0.000 0.787 154 G HN 0.518 nan 8.290 nan 0.000 0.534 155 E N -0.827 119.306 120.200 -0.112 0.000 2.452 155 E HA 0.251 4.601 4.350 0.001 0.000 0.197 155 E C 1.816 178.325 176.600 -0.151 0.000 1.022 155 E CA -0.067 56.265 56.400 -0.113 0.000 0.890 155 E CB 0.259 29.898 29.700 -0.101 0.000 0.918 155 E HN 0.382 nan 8.360 nan 0.000 0.496 156 L N -0.888 120.219 121.223 -0.192 0.000 2.749 156 L HA 0.315 4.655 4.340 0.001 0.000 0.242 156 L C -0.175 176.327 176.870 -0.613 0.000 1.103 156 L CA 0.028 54.604 54.840 -0.440 0.000 0.906 156 L CB 0.667 42.353 42.059 -0.622 0.000 1.228 156 L HN -0.025 nan 8.230 nan 0.000 0.517 157 F N -0.978 118.907 119.950 -0.108 0.000 2.662 157 F HA 0.277 4.804 4.527 0.000 0.000 0.312 157 F C -0.012 175.732 175.800 -0.094 0.000 1.113 157 F CA -0.894 57.050 58.000 -0.093 0.000 0.951 157 F CB 1.645 40.569 39.000 -0.128 0.000 1.344 157 F HN -0.295 nan 8.300 nan 0.000 0.462 158 E N 1.654 121.952 120.200 0.164 0.000 2.105 158 E HA 0.334 4.684 4.350 0.001 0.000 0.285 158 E C -1.465 175.176 176.600 0.068 0.000 1.055 158 E CA -0.281 56.163 56.400 0.072 0.000 0.843 158 E CB 0.626 30.355 29.700 0.049 0.000 1.067 158 E HN 0.582 nan 8.360 nan 0.000 0.398 159 C N 4.743 124.066 119.300 0.038 0.000 2.307 159 C HA 0.478 4.938 4.460 0.001 0.000 0.340 159 C C -0.084 175.047 174.990 0.235 0.000 1.275 159 C CA -0.741 58.315 59.018 0.063 0.000 1.811 159 C CB 0.314 27.983 27.740 -0.117 0.000 2.372 159 C HN 0.486 nan 8.230 nan 0.000 0.531 160 V N 4.888 124.948 119.914 0.244 0.000 2.540 160 V HA 0.388 4.508 4.120 0.001 0.000 0.302 160 V C -0.250 175.844 176.094 0.000 0.000 1.035 160 V CA -0.542 61.849 62.300 0.151 0.000 0.873 160 V CB 1.728 33.564 31.823 0.021 0.000 0.992 160 V HN 0.715 nan 8.190 nan 0.000 0.428 161 L N 5.601 126.602 121.223 -0.370 0.000 2.313 161 L HA 0.485 4.826 4.340 0.001 0.000 0.282 161 L C -0.892 175.809 176.870 -0.281 0.000 1.092 161 L CA 0.539 54.997 54.840 -0.636 0.000 0.831 161 L CB 0.178 41.609 42.059 -1.048 0.000 1.159 161 L HN 0.624 nan 8.230 nan 0.000 0.442 162 F N 4.987 124.784 119.950 -0.255 0.000 2.500 162 F HA 0.418 4.946 4.527 0.001 0.000 0.349 162 F C -0.240 175.499 175.800 -0.101 0.000 1.127 162 F CA -0.630 57.263 58.000 -0.177 0.000 0.998 162 F CB 1.321 40.267 39.000 -0.090 0.000 1.237 162 F HN 0.555 nan 8.300 nan 0.000 0.439 163 T N 3.082 117.839 114.554 0.339 0.000 2.908 163 T HA 0.583 4.934 4.350 0.001 0.000 0.290 163 T C 0.419 175.255 174.700 0.227 0.000 1.034 163 T CA -0.058 62.168 62.100 0.209 0.000 1.010 163 T CB 1.883 70.867 68.868 0.193 0.000 1.068 163 T HN 0.648 nan 8.240 nan 0.000 0.481 164 A N 2.502 125.400 122.820 0.130 0.000 2.251 164 A HA 0.389 4.710 4.320 0.001 0.000 0.209 164 A C 1.254 178.817 177.584 -0.035 0.000 1.187 164 A CA 0.330 52.389 52.037 0.036 0.000 0.823 164 A CB -0.609 18.429 19.000 0.062 0.000 0.846 164 A HN 0.971 nan 8.150 nan 0.000 0.486 165 S N -0.850 114.903 115.700 0.089 0.000 2.686 165 S HA 0.699 5.169 4.470 0.001 0.000 0.270 165 S C -0.145 174.509 174.600 0.090 0.000 1.194 165 S CA -0.680 57.562 58.200 0.069 0.000 0.990 165 S CB 0.537 63.838 63.200 0.169 0.000 1.029 165 S HN 0.198 nan 8.310 nan 0.000 0.560 166 L N 1.069 122.304 121.223 0.021 0.000 2.357 166 L HA 0.497 4.837 4.340 0.001 0.000 0.273 166 L C 1.739 178.438 176.870 -0.286 0.000 1.080 166 L CA -0.366 54.415 54.840 -0.097 0.000 0.803 166 L CB 0.716 42.717 42.059 -0.097 0.000 1.174 166 L HN 0.983 nan 8.230 nan 0.000 0.443 167 A N 2.640 124.972 122.820 -0.814 0.000 1.958 167 A HA -0.253 4.067 4.320 0.001 0.000 0.221 167 A C 2.065 179.347 177.584 -0.504 0.000 1.178 167 A CA 2.316 53.566 52.037 -1.312 0.000 0.642 167 A CB -0.703 17.477 19.000 -1.366 0.000 0.816 167 A HN 0.912 nan 8.150 nan 0.000 0.453 168 K N -2.019 118.218 120.400 -0.270 0.000 2.442 168 K HA -0.162 4.159 4.320 0.001 0.000 0.198 168 K C 1.644 178.227 176.600 -0.029 0.000 1.044 168 K CA 1.737 57.952 56.287 -0.120 0.000 0.948 168 K CB -0.325 32.139 32.500 -0.060 0.000 0.762 168 K HN 0.663 nan 8.250 nan 0.000 0.472 169 Y N -0.271 119.945 120.300 -0.141 0.000 2.607 169 Y HA 0.365 4.916 4.550 0.001 0.000 0.276 169 Y C 2.130 177.985 175.900 -0.075 0.000 1.117 169 Y CA 0.353 58.401 58.100 -0.088 0.000 1.273 169 Y CB 0.195 38.622 38.460 -0.055 0.000 1.282 169 Y HN 0.044 nan 8.280 nan 0.000 0.514 170 A N 0.276 122.995 122.820 -0.168 0.000 1.930 170 A HA -0.041 4.279 4.320 0.001 0.000 0.215 170 A C 1.699 179.196 177.584 -0.145 0.000 1.176 170 A CA 1.605 53.541 52.037 -0.168 0.000 0.632 170 A CB -0.611 18.541 19.000 0.253 0.000 0.819 170 A HN 0.484 nan 8.150 nan 0.000 0.445 171 D N -0.063 120.263 120.400 -0.124 0.000 2.078 171 D HA -0.099 4.542 4.640 0.001 0.000 0.193 171 D C -0.411 175.808 176.300 -0.135 0.000 0.990 171 D CA 1.841 55.799 54.000 -0.070 0.000 0.827 171 D CB -1.221 39.519 40.800 -0.098 0.000 0.975 171 D HN 0.334 nan 8.370 nan 0.000 0.451 172 P HA -0.062 nan 4.420 nan 0.000 0.218 172 P C 1.805 178.945 177.300 -0.265 0.000 1.149 172 P CA 0.784 63.773 63.100 -0.185 0.000 0.817 172 P CB 0.229 31.834 31.700 -0.160 0.000 0.785 173 V N 0.655 120.358 119.914 -0.352 0.000 2.270 173 V HA -0.186 3.934 4.120 0.001 0.000 0.245 173 V C 2.684 178.587 176.094 -0.318 0.000 1.043 173 V CA 2.672 64.731 62.300 -0.401 0.000 1.014 173 V CB -1.885 29.607 31.823 -0.552 0.000 0.645 173 V HN 0.162 nan 8.190 nan 0.000 0.447 174 T N -0.388 114.042 114.554 -0.207 0.000 2.720 174 T HA -0.208 4.142 4.350 0.001 0.000 0.268 174 T C 1.648 176.294 174.700 -0.090 0.000 1.037 174 T CA 1.655 63.701 62.100 -0.090 0.000 1.144 174 T CB -0.449 68.400 68.868 -0.031 0.000 0.864 174 T HN 0.462 nan 8.240 nan 0.000 0.444 175 D N 1.251 121.581 120.400 -0.117 0.000 2.149 175 D HA -0.078 4.563 4.640 0.001 0.000 0.194 175 D C 2.018 178.212 176.300 -0.177 0.000 1.001 175 D CA 1.025 54.958 54.000 -0.111 0.000 0.849 175 D CB -0.309 40.427 40.800 -0.107 0.000 0.939 175 D HN 0.359 nan 8.370 nan 0.000 0.449 176 L N -0.216 120.804 121.223 -0.338 0.000 2.209 176 L HA -0.005 4.336 4.340 0.001 0.000 0.207 176 L C 2.369 178.941 176.870 -0.496 0.000 1.094 176 L CA 0.139 54.667 54.840 -0.519 0.000 0.790 176 L CB -0.165 41.320 42.059 -0.957 0.000 0.932 176 L HN 0.007 nan 8.230 nan 0.000 0.447 177 L N -0.039 120.948 121.223 -0.394 0.000 2.109 177 L HA -0.054 4.287 4.340 0.001 0.000 0.207 177 L C 0.951 177.838 176.870 0.028 0.000 1.086 177 L CA 1.444 56.236 54.840 -0.080 0.000 0.760 177 L CB -0.109 41.959 42.059 0.014 0.000 0.910 177 L HN 0.128 nan 8.230 nan 0.000 0.437 178 D N -0.458 119.953 120.400 0.018 0.000 2.639 178 D HA 0.061 4.702 4.640 0.001 0.000 0.233 178 D C 1.498 177.791 176.300 -0.011 0.000 1.161 178 D CA -0.205 53.814 54.000 0.031 0.000 1.003 178 D CB 0.288 41.163 40.800 0.125 0.000 1.034 178 D HN 0.385 nan 8.370 nan 0.000 0.514 179 R N 0.247 120.744 120.500 -0.006 0.000 2.148 179 R HA -0.036 4.305 4.340 0.001 0.000 0.227 179 R C 1.180 177.465 176.300 -0.025 0.000 1.103 179 R CA 0.847 56.942 56.100 -0.009 0.000 0.983 179 R CB -0.731 29.577 30.300 0.013 0.000 0.874 179 R HN 0.229 nan 8.270 nan 0.000 0.451 180 C N 1.191 120.464 119.300 -0.045 0.000 2.576 180 C HA 0.324 4.784 4.460 0.001 0.000 0.267 180 C C 1.397 176.340 174.990 -0.078 0.000 1.364 180 C CA 0.167 59.147 59.018 -0.063 0.000 1.723 180 C CB -0.981 26.710 27.740 -0.081 0.000 1.778 180 C HN 0.847 nan 8.230 nan 0.000 0.572 181 G N 0.919 109.674 108.800 -0.074 0.000 2.273 181 G HA2 -0.243 3.718 3.960 0.001 0.000 0.280 181 G HA3 -0.243 3.718 3.960 0.001 0.000 0.280 181 G C 0.628 175.460 174.900 -0.114 0.000 1.047 181 G CA 0.491 45.553 45.100 -0.063 0.000 0.869 181 G HN 0.382 nan 8.290 nan 0.000 0.502 182 V N -0.939 118.836 119.914 -0.232 0.000 2.667 182 V HA 0.160 4.280 4.120 0.001 0.000 0.252 182 V C 1.280 177.141 176.094 -0.389 0.000 1.065 182 V CA 1.269 63.356 62.300 -0.355 0.000 1.083 182 V CB -0.244 31.287 31.823 -0.488 0.000 0.692 182 V HN 0.429 nan 8.190 nan 0.000 0.468 183 F N 0.668 120.593 119.950 -0.042 0.000 2.335 183 F HA 0.326 4.853 4.527 0.000 0.000 0.365 183 F C 1.240 177.010 175.800 -0.051 0.000 1.122 183 F CA -0.545 57.425 58.000 -0.050 0.000 1.151 183 F CB 0.754 39.723 39.000 -0.052 0.000 1.282 183 F HN -0.024 nan 8.300 nan 0.000 0.513 184 R N 2.099 122.656 120.500 0.096 0.000 2.300 184 R HA 0.418 4.759 4.340 0.001 0.000 0.199 184 R C -0.322 175.997 176.300 0.032 0.000 0.920 184 R CA 0.388 56.516 56.100 0.046 0.000 1.046 184 R CB 0.292 30.598 30.300 0.009 0.000 0.984 184 R HN 0.416 nan 8.270 nan 0.000 0.493 185 A N 0.706 123.551 122.820 0.042 0.000 2.365 185 A HA 0.769 5.089 4.320 0.001 0.000 0.318 185 A C -1.052 176.455 177.584 -0.129 0.000 1.091 185 A CA -0.979 51.030 52.037 -0.046 0.000 0.763 185 A CB 1.140 20.100 19.000 -0.067 0.000 1.248 185 A HN 0.335 nan 8.150 nan 0.000 0.442 186 R N 1.171 121.524 120.500 -0.245 0.000 2.621 186 R HA 0.661 5.002 4.340 0.001 0.000 0.284 186 R C -1.698 174.155 176.300 -0.745 0.000 0.998 186 R CA -0.543 55.262 56.100 -0.492 0.000 0.895 186 R CB 2.023 32.051 30.300 -0.454 0.000 1.195 186 R HN 0.642 nan 8.270 nan 0.000 0.450 187 L N 3.189 123.861 121.223 -0.919 0.000 2.386 187 L HA 0.621 4.962 4.340 0.001 0.000 0.271 187 L C -0.794 175.565 176.870 -0.852 0.000 0.993 187 L CA -0.655 53.644 54.840 -0.902 0.000 0.819 187 L CB 1.347 42.768 42.059 -1.063 0.000 1.294 187 L HN 0.483 nan 8.230 nan 0.000 0.414 188 F N -0.210 119.702 119.950 -0.062 0.000 2.914 188 F HA 0.485 5.012 4.527 0.001 0.000 0.379 188 F C 1.569 177.407 175.800 0.064 0.000 1.324 188 F CA -0.882 57.134 58.000 0.026 0.000 1.112 188 F CB 0.434 39.425 39.000 -0.016 0.000 1.574 188 F HN 0.363 nan 8.300 nan 0.000 0.483 189 R N 0.317 120.954 120.500 0.228 0.000 2.117 189 R HA -0.176 4.165 4.340 0.001 0.000 0.243 189 R C 1.177 177.504 176.300 0.045 0.000 1.143 189 R CA 2.185 58.277 56.100 -0.014 0.000 0.968 189 R CB -0.236 29.923 30.300 -0.234 0.000 0.863 189 R HN 0.627 nan 8.270 nan 0.000 0.444 190 E N -0.418 119.839 120.200 0.095 0.000 2.511 190 E HA -0.001 4.349 4.350 0.001 0.000 0.196 190 E C 1.227 177.903 176.600 0.127 0.000 1.066 190 E CA 0.606 57.066 56.400 0.100 0.000 0.871 190 E CB 0.412 30.157 29.700 0.075 0.000 0.863 190 E HN 0.164 nan 8.360 nan 0.000 0.520 191 S N -0.410 115.383 115.700 0.155 0.000 2.535 191 S HA 0.088 4.559 4.470 0.001 0.000 0.214 191 S C 0.529 175.358 174.600 0.382 0.000 0.980 191 S CA -0.310 57.983 58.200 0.156 0.000 0.907 191 S CB 0.151 63.300 63.200 -0.085 0.000 0.790 191 S HN 0.281 nan 8.310 nan 0.000 0.510 192 C N 1.473 121.010 119.300 0.394 0.000 2.422 192 C HA 0.676 5.137 4.460 0.001 0.000 0.364 192 C C 0.656 175.839 174.990 0.322 0.000 1.251 192 C CA -1.095 58.142 59.018 0.364 0.000 2.441 192 C CB 0.778 28.737 27.740 0.365 0.000 2.393 192 C HN 0.324 nan 8.230 nan 0.000 0.606 193 V N 2.389 122.452 119.914 0.249 0.000 2.459 193 V HA 0.562 4.682 4.120 0.001 0.000 0.295 193 V C -0.762 175.494 176.094 0.271 0.000 1.029 193 V CA -0.388 62.043 62.300 0.218 0.000 0.874 193 V CB 1.138 33.006 31.823 0.075 0.000 0.985 193 V HN 0.675 nan 8.190 nan 0.000 0.438 194 F N 7.355 127.312 119.950 0.012 0.000 2.467 194 F HA 0.477 5.005 4.527 0.001 0.000 0.362 194 F C 0.031 175.822 175.800 -0.014 0.000 1.090 194 F CA -0.080 57.795 58.000 -0.207 0.000 1.202 194 F CB -0.112 38.731 39.000 -0.261 0.000 1.113 194 F HN 0.823 nan 8.300 nan 0.000 0.541 195 H N 5.879 124.741 119.070 -0.347 0.000 3.017 195 H HA 0.157 4.714 4.556 0.001 0.000 0.340 195 H C -0.338 174.774 175.328 -0.360 0.000 1.014 195 H CA -0.429 55.475 56.048 -0.239 0.000 1.341 195 H CB 0.962 30.743 29.762 0.031 0.000 1.739 195 H HN 0.767 nan 8.280 nan 0.000 0.506 196 Q N 3.299 122.571 119.800 -0.881 0.000 2.385 196 Q HA -0.250 4.091 4.340 0.001 0.000 0.311 196 Q C 0.940 176.607 176.000 -0.555 0.000 1.259 196 Q CA 1.179 56.577 55.803 -0.675 0.000 0.921 196 Q CB -1.362 26.982 28.738 -0.656 0.000 1.209 196 Q HN 1.121 nan 8.270 nan 0.000 0.473 197 G N -2.516 105.758 108.800 -0.877 0.000 2.143 197 G HA2 -0.348 3.613 3.960 0.001 0.000 0.249 197 G HA3 -0.348 3.613 3.960 0.001 0.000 0.249 197 G C 0.131 174.877 174.900 -0.257 0.000 0.981 197 G CA -0.026 44.676 45.100 -0.664 0.000 0.665 197 G HN 0.511 nan 8.290 nan 0.000 0.528 198 C N -0.982 118.142 119.300 -0.293 0.000 2.779 198 C HA 0.712 5.173 4.460 0.001 0.000 0.314 198 C C -0.026 175.015 174.990 0.085 0.000 1.231 198 C CA -1.293 57.744 59.018 0.032 0.000 1.652 198 C CB 1.192 28.959 27.740 0.044 0.000 2.198 198 C HN 0.322 nan 8.230 nan 0.000 0.483 199 Y N 0.941 121.428 120.300 0.311 0.000 2.383 199 Y HA 0.492 5.043 4.550 0.001 0.000 0.344 199 Y C 0.456 176.437 175.900 0.135 0.000 0.986 199 Y CA 0.062 58.314 58.100 0.252 0.000 1.175 199 Y CB 0.738 39.302 38.460 0.173 0.000 1.152 199 Y HN 0.357 nan 8.280 nan 0.000 0.511 200 V N 4.699 124.748 119.914 0.226 0.000 2.667 200 V HA 0.372 4.492 4.120 0.001 0.000 0.308 200 V C -0.561 175.538 176.094 0.010 0.000 1.048 200 V CA -1.319 61.054 62.300 0.121 0.000 0.928 200 V CB 2.031 33.946 31.823 0.153 0.000 1.004 200 V HN 0.600 nan 8.190 nan 0.000 0.444 201 K N 3.018 123.372 120.400 -0.077 0.000 2.423 201 K HA 0.307 4.627 4.320 0.001 0.000 0.234 201 K C -0.959 175.611 176.600 -0.051 0.000 1.051 201 K CA -0.472 55.626 56.287 -0.315 0.000 1.021 201 K CB 0.651 32.753 32.500 -0.664 0.000 1.474 201 K HN 0.618 nan 8.250 nan 0.000 0.474 202 D N 3.305 123.717 120.400 0.019 0.000 2.280 202 D HA 0.074 4.715 4.640 0.001 0.000 0.243 202 D C 0.714 177.058 176.300 0.074 0.000 1.129 202 D CA -0.350 53.685 54.000 0.058 0.000 0.848 202 D CB 1.074 41.795 40.800 -0.131 0.000 1.107 202 D HN 0.384 nan 8.370 nan 0.000 0.471 203 L N 2.793 123.968 121.223 -0.080 0.000 2.554 203 L HA -0.042 4.299 4.340 0.001 0.000 0.226 203 L C 1.872 178.623 176.870 -0.199 0.000 1.137 203 L CA 0.302 55.009 54.840 -0.221 0.000 0.863 203 L CB -0.325 41.452 42.059 -0.471 0.000 0.985 203 L HN 0.375 nan 8.230 nan 0.000 0.451 204 S N -0.981 114.673 115.700 -0.077 0.000 2.603 204 S HA -0.012 4.459 4.470 0.001 0.000 0.220 204 S C 1.672 176.289 174.600 0.028 0.000 0.967 204 S CA 0.047 58.263 58.200 0.026 0.000 0.920 204 S CB -0.001 63.292 63.200 0.156 0.000 0.773 204 S HN 0.417 nan 8.310 nan 0.000 0.529 205 R N -0.785 119.728 120.500 0.021 0.000 2.531 205 R HA 0.410 4.751 4.340 0.001 0.000 0.316 205 R C 1.263 177.569 176.300 0.011 0.000 0.955 205 R CA -0.052 56.062 56.100 0.023 0.000 1.120 205 R CB 0.070 30.392 30.300 0.036 0.000 1.361 205 R HN 0.329 nan 8.270 nan 0.000 0.534 206 L N -0.147 121.081 121.223 0.008 0.000 2.072 206 L HA 0.184 4.524 4.340 0.001 0.000 0.205 206 L C 1.037 177.895 176.870 -0.019 0.000 1.079 206 L CA 2.344 57.182 54.840 -0.003 0.000 0.752 206 L CB 0.061 42.126 42.059 0.011 0.000 0.906 206 L HN 0.353 nan 8.230 nan 0.000 0.436 207 G N -0.688 108.107 108.800 -0.010 0.000 2.141 207 G HA2 -0.169 3.791 3.960 0.001 0.000 0.195 207 G HA3 -0.169 3.791 3.960 0.001 0.000 0.195 207 G C -0.000 174.895 174.900 -0.007 0.000 1.012 207 G CA -0.107 44.987 45.100 -0.009 0.000 0.696 207 G HN 0.244 nan 8.290 nan 0.000 0.508 208 R N 0.015 120.513 120.500 -0.005 0.000 2.725 208 R HA 0.488 4.828 4.340 0.001 0.000 0.277 208 R C -1.024 175.276 176.300 0.000 0.000 0.987 208 R CA -0.844 55.254 56.100 -0.002 0.000 0.901 208 R CB 1.407 31.705 30.300 -0.002 0.000 1.207 208 R HN 0.355 nan 8.270 nan 0.000 0.463 209 D N 1.745 122.146 120.400 0.003 0.000 2.348 209 D HA 0.069 4.709 4.640 0.001 0.000 0.253 209 D C 1.095 177.394 176.300 -0.002 0.000 1.161 209 D CA -0.183 53.822 54.000 0.009 0.000 0.876 209 D CB 0.842 41.649 40.800 0.011 0.000 1.160 209 D HN 0.475 nan 8.370 nan 0.000 0.459 210 L N 2.812 124.047 121.223 0.020 0.000 2.263 210 L HA -0.156 4.184 4.340 0.001 0.000 0.216 210 L C 2.324 179.149 176.870 -0.074 0.000 1.111 210 L CA 0.890 55.744 54.840 0.024 0.000 0.773 210 L CB -0.357 41.784 42.059 0.138 0.000 0.906 210 L HN 0.479 nan 8.230 nan 0.000 0.439 211 R N 0.061 120.519 120.500 -0.069 0.000 2.237 211 R HA -0.040 4.300 4.340 0.001 0.000 0.219 211 R C 0.839 177.009 176.300 -0.216 0.000 1.080 211 R CA 0.749 56.724 56.100 -0.209 0.000 0.995 211 R CB 0.194 30.461 30.300 -0.055 0.000 0.875 211 R HN 0.130 nan 8.270 nan 0.000 0.462 212 K N 0.142 120.476 120.400 -0.110 0.000 2.896 212 K HA 0.214 4.534 4.320 0.001 0.000 0.210 212 K C -0.768 175.818 176.600 -0.023 0.000 1.116 212 K CA 0.101 56.357 56.287 -0.052 0.000 1.050 212 K CB 1.688 34.181 32.500 -0.013 0.000 0.812 212 K HN -0.070 nan 8.250 nan 0.000 0.462 213 T N 0.970 115.489 114.554 -0.058 0.000 2.912 213 T HA 0.605 4.955 4.350 0.001 0.000 0.299 213 T C -0.496 174.189 174.700 -0.025 0.000 1.052 213 T CA -0.518 61.569 62.100 -0.022 0.000 0.996 213 T CB 1.909 70.763 68.868 -0.023 0.000 1.070 213 T HN 0.017 nan 8.240 nan 0.000 0.465 214 L N 2.440 123.661 121.223 -0.003 0.000 2.350 214 L HA 0.741 5.082 4.340 0.001 0.000 0.260 214 L C -0.917 175.958 176.870 0.007 0.000 1.015 214 L CA -1.173 53.672 54.840 0.008 0.000 0.821 214 L CB 2.363 44.461 42.059 0.064 0.000 1.370 214 L HN 0.604 nan 8.230 nan 0.000 0.416 215 I N 1.763 122.327 120.570 -0.011 0.000 2.569 215 I HA 0.590 4.760 4.170 0.001 0.000 0.296 215 I C -1.788 174.331 176.117 0.004 0.000 1.028 215 I CA -0.815 60.484 61.300 -0.001 0.000 1.082 215 I CB 2.199 40.196 38.000 -0.005 0.000 1.264 215 I HN 0.507 nan 8.210 nan 0.000 0.429 216 L N 7.638 128.902 121.223 0.069 0.000 2.406 216 L HA 0.664 5.004 4.340 0.001 0.000 0.270 216 L C -1.697 175.253 176.870 0.133 0.000 0.982 216 L CA 0.181 55.092 54.840 0.118 0.000 0.843 216 L CB 1.134 43.288 42.059 0.159 0.000 1.225 216 L HN 0.671 nan 8.230 nan 0.000 0.412 217 D N 2.571 123.084 120.400 0.188 0.000 2.837 217 D HA 0.221 4.862 4.640 0.001 0.000 0.220 217 D C 0.249 176.686 176.300 0.227 0.000 1.236 217 D CA -0.211 53.911 54.000 0.204 0.000 0.838 217 D CB 1.670 42.621 40.800 0.251 0.000 1.647 217 D HN 0.634 nan 8.370 nan 0.000 0.486 218 N N 0.763 119.545 118.700 0.137 0.000 2.457 218 N HA -0.073 4.667 4.740 0.001 0.000 0.180 218 N C -0.199 175.362 175.510 0.086 0.000 1.050 218 N CA 0.046 53.160 53.050 0.107 0.000 0.906 218 N CB 0.182 38.702 38.487 0.055 0.000 0.968 218 N HN 0.028 nan 8.380 nan 0.000 0.445 219 S N 2.317 118.051 115.700 0.057 0.000 2.423 219 S HA 0.298 4.769 4.470 0.001 0.000 0.317 219 S C -1.870 172.575 174.600 -0.258 0.000 1.065 219 S CA -1.108 57.070 58.200 -0.037 0.000 1.111 219 S CB 1.986 65.182 63.200 -0.006 0.000 0.968 219 S HN 0.077 nan 8.310 nan 0.000 0.474 220 P HA -0.061 nan 4.420 nan 0.000 0.223 220 P C 1.135 178.014 177.300 -0.702 0.000 1.144 220 P CA 0.561 63.130 63.100 -0.885 0.000 0.783 220 P CB 0.128 31.621 31.700 -0.345 0.000 0.771 221 A N -0.788 121.837 122.820 -0.324 0.000 1.968 221 A HA -0.082 4.238 4.320 0.001 0.000 0.217 221 A C 2.286 179.818 177.584 -0.087 0.000 1.169 221 A CA 1.479 53.429 52.037 -0.144 0.000 0.638 221 A CB -1.263 17.706 19.000 -0.051 0.000 0.812 221 A HN 0.105 nan 8.150 nan 0.000 0.446 222 S N -0.864 114.761 115.700 -0.125 0.000 2.419 222 S HA -0.124 4.346 4.470 0.001 0.000 0.233 222 S C 1.143 175.780 174.600 0.061 0.000 1.016 222 S CA 1.492 59.681 58.200 -0.018 0.000 0.974 222 S CB -0.421 62.780 63.200 0.002 0.000 0.786 222 S HN 0.936 nan 8.310 nan 0.000 0.492 223 Y N -1.485 118.866 120.300 0.085 0.000 2.696 223 Y HA 0.554 5.105 4.550 0.001 0.000 0.260 223 Y C 1.028 177.007 175.900 0.132 0.000 1.165 223 Y CA -1.097 57.075 58.100 0.120 0.000 1.189 223 Y CB -0.862 37.661 38.460 0.104 0.000 1.180 223 Y HN 0.062 nan 8.280 nan 0.000 0.538 224 I N -0.025 120.613 120.570 0.115 0.000 2.315 224 I HA -0.295 3.875 4.170 0.001 0.000 0.251 224 I C 1.121 177.232 176.117 -0.011 0.000 1.125 224 I CA 1.749 63.072 61.300 0.038 0.000 1.392 224 I CB -0.010 37.975 38.000 -0.025 0.000 1.065 224 I HN 0.319 nan 8.210 nan 0.000 0.424 225 F N -0.483 119.438 119.950 -0.049 0.000 2.780 225 F HA 0.027 4.555 4.527 0.001 0.000 0.299 225 F C 0.809 176.303 175.800 -0.510 0.000 1.146 225 F CA 0.575 58.431 58.000 -0.240 0.000 1.428 225 F CB 0.164 39.028 39.000 -0.226 0.000 1.115 225 F HN 0.147 nan 8.300 nan 0.000 0.583 226 H N -0.947 118.271 119.070 0.248 0.000 3.083 226 H HA 0.140 4.696 4.556 0.001 0.000 0.217 226 H C -1.998 173.437 175.328 0.178 0.000 1.397 226 H CA -0.811 55.351 56.048 0.190 0.000 1.248 226 H CB 0.143 30.016 29.762 0.185 0.000 2.199 226 H HN 0.035 nan 8.280 nan 0.000 0.521 227 P HA -0.141 nan 4.420 nan 0.000 0.226 227 P C 1.442 178.803 177.300 0.101 0.000 1.153 227 P CA 0.942 64.191 63.100 0.249 0.000 0.777 227 P CB 0.406 32.245 31.700 0.232 0.000 0.794 228 E N 0.988 121.255 120.200 0.112 0.000 2.268 228 E HA -0.174 4.177 4.350 0.001 0.000 0.195 228 E C 0.853 177.575 176.600 0.204 0.000 0.995 228 E CA 1.113 57.585 56.400 0.121 0.000 0.836 228 E CB -1.253 28.467 29.700 0.035 0.000 0.763 228 E HN 0.280 nan 8.360 nan 0.000 0.491 229 N N 0.903 119.716 118.700 0.188 0.000 2.398 229 N HA 0.145 4.885 4.740 0.001 0.000 0.188 229 N C -0.016 175.458 175.510 -0.059 0.000 1.122 229 N CA 0.507 53.626 53.050 0.115 0.000 0.866 229 N CB 0.583 39.146 38.487 0.127 0.000 0.970 229 N HN 0.275 nan 8.380 nan 0.000 0.462 230 A N 0.234 122.931 122.820 -0.205 0.000 2.340 230 A HA 0.470 4.790 4.320 0.001 0.000 0.268 230 A C -0.227 177.207 177.584 -0.250 0.000 1.100 230 A CA -0.370 51.383 52.037 -0.473 0.000 0.803 230 A CB 0.664 18.887 19.000 -1.295 0.000 1.043 230 A HN 0.019 nan 8.150 nan 0.000 0.488 231 V N 4.612 124.420 119.914 -0.178 0.000 2.284 231 V HA 0.258 4.378 4.120 0.001 0.000 0.274 231 V C -2.305 173.773 176.094 -0.027 0.000 1.023 231 V CA -1.435 60.809 62.300 -0.093 0.000 0.808 231 V CB 0.807 32.589 31.823 -0.068 0.000 1.035 231 V HN 0.781 nan 8.190 nan 0.000 0.445 232 P HA 0.087 nan 4.420 nan 0.000 0.263 232 P C -0.614 176.738 177.300 0.087 0.000 1.175 232 P CA 0.485 63.639 63.100 0.091 0.000 0.761 232 P CB 0.804 32.559 31.700 0.092 0.000 0.794 233 V N 3.548 123.530 119.914 0.113 0.000 2.817 233 V HA 0.170 4.291 4.120 0.001 0.000 0.303 233 V C -0.361 175.784 176.094 0.086 0.000 1.151 233 V CA -0.702 61.648 62.300 0.084 0.000 0.929 233 V CB 2.005 33.865 31.823 0.061 0.000 1.030 233 V HN 0.471 nan 8.190 nan 0.000 0.427 234 Q N 2.377 122.222 119.800 0.075 0.000 2.428 234 Q HA 0.286 4.626 4.340 0.001 0.000 0.276 234 Q C 0.153 176.193 176.000 0.067 0.000 1.059 234 Q CA 0.286 56.136 55.803 0.079 0.000 0.923 234 Q CB 0.774 29.565 28.738 0.088 0.000 1.283 234 Q HN 0.885 nan 8.270 nan 0.000 0.447 235 S N 1.683 117.408 115.700 0.043 0.000 2.592 235 S HA 0.305 4.775 4.470 0.001 0.000 0.271 235 S C -1.142 173.384 174.600 -0.124 0.000 1.326 235 S CA -0.455 57.700 58.200 -0.075 0.000 1.024 235 S CB 0.480 63.614 63.200 -0.109 0.000 0.921 235 S HN 0.578 nan 8.310 nan 0.000 0.527 236 W N 2.247 123.218 121.300 -0.549 0.000 2.839 236 W HA 0.605 5.265 4.660 0.000 0.000 0.334 236 W C -1.212 174.872 176.519 -0.725 0.000 1.064 236 W CA -0.907 56.180 57.345 -0.430 0.000 1.236 236 W CB 0.680 30.016 29.460 -0.206 0.000 1.405 236 W HN 0.626 nan 8.180 nan 0.000 0.478 237 F N 1.833 120.963 119.950 -1.367 0.000 2.423 237 F HA 0.165 4.692 4.527 0.001 0.000 0.269 237 F C 1.592 176.426 175.800 -1.610 0.000 0.880 237 F CA 0.761 57.957 58.000 -1.341 0.000 1.134 237 F CB 0.250 38.742 39.000 -0.846 0.000 1.143 237 F HN 0.290 nan 8.300 nan 0.000 0.802 238 D N -2.351 117.420 120.400 -1.049 0.000 2.337 238 D HA 0.021 4.662 4.640 0.001 0.000 0.349 238 D C -0.209 176.002 176.300 -0.149 0.000 1.123 238 D CA -0.034 53.678 54.000 -0.481 0.000 0.887 238 D CB -1.198 39.492 40.800 -0.183 0.000 1.396 238 D HN 0.054 nan 8.370 nan 0.000 0.510 239 D N 1.689 121.997 120.400 -0.154 0.000 2.422 239 D HA -0.057 4.584 4.640 0.001 0.000 0.263 239 D C 1.102 177.621 176.300 0.366 0.000 1.334 239 D CA 0.032 54.100 54.000 0.114 0.000 1.105 239 D CB 0.345 41.205 40.800 0.101 0.000 1.107 239 D HN -0.086 nan 8.370 nan 0.000 0.522 240 M N 2.603 122.355 119.600 0.254 0.000 2.706 240 M HA -0.082 4.398 4.480 0.001 0.000 0.253 240 M C 1.324 177.692 176.300 0.114 0.000 1.063 240 M CA 0.518 55.933 55.300 0.192 0.000 1.067 240 M CB -1.124 31.545 32.600 0.114 0.000 1.423 240 M HN 0.515 nan 8.290 nan 0.000 0.530 241 A N -0.596 122.308 122.820 0.139 0.000 2.500 241 A HA 0.068 4.389 4.320 0.001 0.000 0.267 241 A C 0.510 178.178 177.584 0.140 0.000 1.290 241 A CA -0.430 51.676 52.037 0.115 0.000 0.928 241 A CB -0.269 18.789 19.000 0.096 0.000 1.066 241 A HN 0.391 nan 8.150 nan 0.000 0.516 242 D N 0.954 121.467 120.400 0.189 0.000 2.414 242 D HA 0.101 4.742 4.640 0.001 0.000 0.242 242 D C 0.225 176.589 176.300 0.106 0.000 1.129 242 D CA 1.309 55.412 54.000 0.171 0.000 0.885 242 D CB 0.857 41.809 40.800 0.254 0.000 1.198 242 D HN 0.187 nan 8.370 nan 0.000 0.437 243 T N 0.137 114.765 114.554 0.124 0.000 3.516 243 T HA 0.159 4.510 4.350 0.001 0.000 0.300 243 T C 0.858 175.618 174.700 0.100 0.000 0.995 243 T CA -0.665 61.540 62.100 0.175 0.000 0.982 243 T CB 0.581 69.554 68.868 0.176 0.000 1.199 243 T HN 0.327 nan 8.240 nan 0.000 0.481 244 E N 1.465 121.688 120.200 0.039 0.000 2.047 244 E HA 0.014 4.364 4.350 0.001 0.000 0.191 244 E C 1.967 178.551 176.600 -0.027 0.000 0.987 244 E CA 0.913 57.319 56.400 0.010 0.000 0.799 244 E CB -0.141 29.558 29.700 -0.001 0.000 0.752 244 E HN 0.571 nan 8.360 nan 0.000 0.449 245 L N 0.591 121.741 121.223 -0.121 0.000 2.042 245 L HA -0.215 4.125 4.340 0.001 0.000 0.210 245 L C 2.711 179.627 176.870 0.077 0.000 1.076 245 L CA 0.648 55.329 54.840 -0.264 0.000 0.749 245 L CB -0.607 41.137 42.059 -0.525 0.000 0.893 245 L HN 0.124 nan 8.230 nan 0.000 0.432 246 L N 0.554 121.839 121.223 0.103 0.000 1.971 246 L HA -0.266 4.075 4.340 0.001 0.000 0.215 246 L C 2.449 179.371 176.870 0.086 0.000 1.072 246 L CA 1.886 56.766 54.840 0.067 0.000 0.758 246 L CB -0.682 41.345 42.059 -0.054 0.000 0.889 246 L HN 0.293 nan 8.230 nan 0.000 0.433 247 N N -0.432 118.308 118.700 0.068 0.000 2.258 247 N HA -0.212 4.529 4.740 0.001 0.000 0.187 247 N C 1.853 177.422 175.510 0.099 0.000 1.012 247 N CA 1.654 54.743 53.050 0.065 0.000 0.870 247 N CB -0.388 38.128 38.487 0.049 0.000 0.977 247 N HN 0.423 nan 8.380 nan 0.000 0.434 248 L N 0.593 121.916 121.223 0.166 0.000 2.240 248 L HA 0.047 4.387 4.340 0.001 0.000 0.211 248 L C 2.092 179.191 176.870 0.382 0.000 1.106 248 L CA 0.235 55.231 54.840 0.261 0.000 0.793 248 L CB -0.218 42.087 42.059 0.410 0.000 0.927 248 L HN 0.057 nan 8.230 nan 0.000 0.446 249 I N 0.671 121.465 120.570 0.372 0.000 2.118 249 I HA -0.225 3.945 4.170 0.001 0.000 0.241 249 I C -0.273 175.978 176.117 0.222 0.000 1.070 249 I CA 1.484 62.973 61.300 0.316 0.000 1.327 249 I CB -1.874 36.249 38.000 0.206 0.000 1.034 249 I HN 0.235 nan 8.210 nan 0.000 0.405 250 P HA -0.114 nan 4.420 nan 0.000 0.220 250 P C 1.871 179.214 177.300 0.072 0.000 1.148 250 P CA 1.565 64.716 63.100 0.086 0.000 0.803 250 P CB -0.069 31.660 31.700 0.049 0.000 0.782 251 I N -1.597 119.002 120.570 0.049 0.000 2.226 251 I HA -0.223 3.948 4.170 0.001 0.000 0.245 251 I C 2.408 178.480 176.117 -0.076 0.000 1.100 251 I CA 1.543 62.804 61.300 -0.065 0.000 1.374 251 I CB -0.753 37.145 38.000 -0.170 0.000 1.057 251 I HN -0.200 nan 8.210 nan 0.000 0.413 252 F N 0.869 120.899 119.950 0.134 0.000 2.206 252 F HA -0.141 4.386 4.527 0.001 0.000 0.298 252 F C 2.511 178.470 175.800 0.265 0.000 1.090 252 F CA 1.180 59.314 58.000 0.224 0.000 1.323 252 F CB -0.279 38.845 39.000 0.206 0.000 1.028 252 F HN 0.006 nan 8.300 nan 0.000 0.492 253 E N 0.251 120.628 120.200 0.296 0.000 2.070 253 E HA -0.260 4.091 4.350 0.001 0.000 0.197 253 E C 2.081 178.729 176.600 0.082 0.000 1.004 253 E CA 1.649 58.127 56.400 0.131 0.000 0.805 253 E CB -0.208 29.535 29.700 0.072 0.000 0.744 253 E HN 0.483 nan 8.360 nan 0.000 0.451 254 E N 0.451 120.695 120.200 0.074 0.000 2.049 254 E HA -0.219 4.131 4.350 0.001 0.000 0.198 254 E C 2.233 178.863 176.600 0.051 0.000 1.007 254 E CA 0.972 57.395 56.400 0.038 0.000 0.809 254 E CB -0.136 29.572 29.700 0.014 0.000 0.749 254 E HN 0.238 nan 8.360 nan 0.000 0.450 255 L N 1.008 122.289 121.223 0.098 0.000 2.131 255 L HA -0.188 4.153 4.340 0.001 0.000 0.210 255 L C 2.706 179.673 176.870 0.162 0.000 1.092 255 L CA 1.162 56.084 54.840 0.136 0.000 0.759 255 L CB -0.461 41.708 42.059 0.183 0.000 0.903 255 L HN 0.205 nan 8.230 nan 0.000 0.435 256 S N -0.370 115.410 115.700 0.134 0.000 2.420 256 S HA -0.173 4.298 4.470 0.001 0.000 0.237 256 S C 1.783 176.282 174.600 -0.169 0.000 1.023 256 S CA 1.343 59.426 58.200 -0.196 0.000 0.991 256 S CB -0.700 62.226 63.200 -0.457 0.000 0.792 256 S HN 0.467 nan 8.310 nan 0.000 0.488 257 G N 0.346 109.104 108.800 -0.071 0.000 3.088 257 G HA2 0.558 4.518 3.960 0.001 0.000 0.217 257 G HA3 0.558 4.518 3.960 0.001 0.000 0.217 257 G C 0.383 175.268 174.900 -0.026 0.000 1.159 257 G CA 0.095 45.159 45.100 -0.060 0.000 0.760 257 G HN 0.818 nan 8.290 nan 0.000 0.550 258 A N 0.535 123.354 122.820 -0.001 0.000 2.520 258 A HA 0.354 4.674 4.320 0.001 0.000 0.235 258 A C 1.253 178.832 177.584 -0.007 0.000 1.065 258 A CA 0.090 52.128 52.037 0.002 0.000 0.764 258 A CB 0.449 19.456 19.000 0.012 0.000 1.002 258 A HN 0.268 nan 8.150 nan 0.000 0.502 259 E N 0.154 120.349 120.200 -0.009 0.000 2.385 259 E HA -0.014 4.336 4.350 0.001 0.000 0.194 259 E C -0.432 176.154 176.600 -0.023 0.000 1.013 259 E CA 0.562 56.955 56.400 -0.012 0.000 0.866 259 E CB 0.376 30.073 29.700 -0.005 0.000 0.832 259 E HN 0.721 nan 8.360 nan 0.000 0.500 260 D N 0.126 120.507 120.400 -0.032 0.000 2.763 260 D HA 0.005 4.646 4.640 0.001 0.000 0.235 260 D C 0.921 177.158 176.300 -0.105 0.000 1.334 260 D CA -0.372 53.585 54.000 -0.072 0.000 0.950 260 D CB 1.791 42.587 40.800 -0.007 0.000 1.433 260 D HN -0.149 nan 8.370 nan 0.000 0.580 261 V N 2.740 122.517 119.914 -0.227 0.000 2.759 261 V HA -0.089 4.031 4.120 0.001 0.000 0.256 261 V C 1.630 177.642 176.094 -0.137 0.000 1.080 261 V CA 1.043 63.234 62.300 -0.183 0.000 1.101 261 V CB -1.446 30.266 31.823 -0.186 0.000 0.698 261 V HN 0.557 nan 8.190 nan 0.000 0.477 262 Y N 2.049 122.365 120.300 0.026 0.000 2.114 262 Y HA -0.188 4.362 4.550 0.001 0.000 0.284 262 Y C 3.039 178.947 175.900 0.014 0.000 1.143 262 Y CA 1.879 59.991 58.100 0.020 0.000 1.135 262 Y CB -1.085 37.390 38.460 0.024 0.000 0.980 262 Y HN 0.232 nan 8.280 nan 0.000 0.499 263 T N -0.717 113.924 114.554 0.146 0.000 2.635 263 T HA -0.236 4.114 4.350 0.001 0.000 0.267 263 T C 2.063 176.793 174.700 0.051 0.000 1.040 263 T CA 1.799 63.948 62.100 0.082 0.000 1.156 263 T CB -0.578 68.324 68.868 0.056 0.000 0.863 263 T HN 0.247 nan 8.240 nan 0.000 0.430 264 S N 1.022 116.740 115.700 0.029 0.000 2.383 264 S HA 0.108 4.578 4.470 0.001 0.000 0.227 264 S C 2.031 176.637 174.600 0.010 0.000 1.026 264 S CA 0.640 58.849 58.200 0.015 0.000 0.981 264 S CB -0.419 62.787 63.200 0.009 0.000 0.818 264 S HN 0.326 nan 8.310 nan 0.000 0.472 265 L N 0.984 122.216 121.223 0.015 0.000 2.141 265 L HA -0.050 4.291 4.340 0.001 0.000 0.209 265 L C 2.613 179.495 176.870 0.020 0.000 1.094 265 L CA 0.939 55.783 54.840 0.006 0.000 0.763 265 L CB -0.956 41.114 42.059 0.019 0.000 0.908 265 L HN 0.396 nan 8.230 nan 0.000 0.437 266 G N 0.093 108.918 108.800 0.042 0.000 2.511 266 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 266 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 266 G C 1.430 176.342 174.900 0.021 0.000 1.218 266 G CA 0.834 45.957 45.100 0.037 0.000 0.788 266 G HN 0.496 nan 8.290 nan 0.000 0.560 267 Q N 0.043 119.854 119.800 0.018 0.000 1.975 267 Q HA -0.082 4.259 4.340 0.001 0.000 0.205 267 Q C 2.594 178.597 176.000 0.004 0.000 0.990 267 Q CA 1.378 57.187 55.803 0.011 0.000 0.845 267 Q CB -0.842 27.902 28.738 0.010 0.000 0.913 267 Q HN 0.313 nan 8.270 nan 0.000 0.420 268 L N 0.995 122.217 121.223 -0.002 0.000 2.085 268 L HA -0.210 4.130 4.340 0.001 0.000 0.218 268 L C 1.754 178.619 176.870 -0.008 0.000 1.080 268 L CA 1.910 56.744 54.840 -0.010 0.000 0.776 268 L CB -0.558 41.486 42.059 -0.025 0.000 0.891 268 L HN 0.170 nan 8.230 nan 0.000 0.437 269 R N 0.000 120.497 120.500 -0.005 0.000 2.786 269 R HA 0.000 4.340 4.340 0.001 0.000 0.208 269 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 269 R CB 0.000 30.302 30.300 0.003 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535