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_F DATA FIRST_RESID 89 DATA SEQUENCE CLLPEVTEED QGRICVVIDL DETLVHSSFK PIXXADFIVP IEIEGTTHQV DATA SEQUENCE YVLKRPYVDE FLRRMGELFE CVLFTASLAK YADPVTDLLD RCGVFRARLF DATA SEQUENCE RESCVFHQGC YVKDLSRLGR DLRKTLILDN SPASYIFHPE NAVPVQSWFD DATA SEQUENCE DMADTELLNL IPIFEELSGA EDVYTSLGQL 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 89 C HA 0.000 nan 4.460 nan 0.000 0.325 89 C C 0.000 174.969 174.990 -0.035 0.000 1.270 89 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 89 C CB 0.000 27.731 27.740 -0.016 0.000 2.134 90 L N 1.657 122.847 121.223 -0.055 0.000 2.093 90 L HA 0.136 4.478 4.340 0.003 0.000 0.208 90 L C 0.803 177.605 176.870 -0.112 0.000 1.085 90 L CA 1.833 56.610 54.840 -0.105 0.000 0.755 90 L CB -0.538 41.414 42.059 -0.178 0.000 0.904 90 L HN 0.577 nan 8.230 nan 0.000 0.435 91 L N 0.081 121.251 121.223 -0.088 0.000 2.334 91 L HA 0.397 4.739 4.340 0.003 0.000 0.273 91 L C -1.859 174.983 176.870 -0.047 0.000 1.013 91 L CA -1.851 52.942 54.840 -0.078 0.000 0.816 91 L CB 1.426 43.441 42.059 -0.074 0.000 1.278 91 L HN -0.046 nan 8.230 nan 0.000 0.431 92 P HA 0.083 nan 4.420 nan 0.000 0.275 92 P C -0.659 176.629 177.300 -0.019 0.000 1.266 92 P CA -0.557 62.528 63.100 -0.025 0.000 0.793 92 P CB 0.573 32.260 31.700 -0.022 0.000 1.074 93 E N -0.457 119.735 120.200 -0.013 0.000 2.502 93 E HA 0.039 4.391 4.350 0.003 0.000 0.261 93 E C 0.071 176.666 176.600 -0.010 0.000 0.974 93 E CA -0.141 56.253 56.400 -0.010 0.000 0.936 93 E CB 0.497 30.192 29.700 -0.007 0.000 0.926 93 E HN 0.117 nan 8.360 nan 0.000 0.459 94 V N 4.127 124.036 119.914 -0.008 0.000 3.032 94 V HA -0.024 4.097 4.120 0.003 0.000 0.307 94 V C 0.377 176.467 176.094 -0.007 0.000 1.097 94 V CA 0.616 62.913 62.300 -0.006 0.000 1.191 94 V CB 1.112 32.934 31.823 -0.002 0.000 0.964 94 V HN 0.879 nan 8.190 nan 0.000 0.494 95 T N 2.070 116.619 114.554 -0.007 0.000 2.934 95 T HA 0.387 4.739 4.350 0.003 0.000 0.283 95 T C 0.964 175.657 174.700 -0.011 0.000 1.005 95 T CA -0.174 61.920 62.100 -0.009 0.000 1.041 95 T CB 1.262 70.124 68.868 -0.010 0.000 1.042 95 T HN 0.755 nan 8.240 nan 0.000 0.505 96 E N 0.621 120.814 120.200 -0.012 0.000 2.113 96 E HA -0.351 4.001 4.350 0.003 0.000 0.210 96 E C 2.006 178.596 176.600 -0.017 0.000 1.040 96 E CA 2.305 58.696 56.400 -0.014 0.000 0.847 96 E CB -0.180 29.512 29.700 -0.014 0.000 0.755 96 E HN 0.973 nan 8.360 nan 0.000 0.459 97 E N 0.472 120.661 120.200 -0.018 0.000 2.130 97 E HA -0.234 4.118 4.350 0.003 0.000 0.196 97 E C 1.170 177.755 176.600 -0.025 0.000 0.998 97 E CA 1.888 58.274 56.400 -0.023 0.000 0.806 97 E CB 0.019 29.705 29.700 -0.024 0.000 0.738 97 E HN 0.141 nan 8.360 nan 0.000 0.459 98 D N -0.339 120.050 120.400 -0.018 0.000 2.398 98 D HA 0.006 4.648 4.640 0.003 0.000 0.210 98 D C 1.356 177.650 176.300 -0.012 0.000 1.094 98 D CA -0.054 53.938 54.000 -0.014 0.000 0.839 98 D CB 0.140 40.938 40.800 -0.003 0.000 0.963 98 D HN 0.312 nan 8.370 nan 0.000 0.506 99 Q N 0.613 120.405 119.800 -0.014 0.000 2.082 99 Q HA -0.171 4.170 4.340 0.003 0.000 0.211 99 Q C 1.812 177.805 176.000 -0.012 0.000 1.002 99 Q CA 1.992 57.788 55.803 -0.011 0.000 0.868 99 Q CB -0.159 28.571 28.738 -0.013 0.000 0.931 99 Q HN 0.279 nan 8.270 nan 0.000 0.414 100 G N -0.252 108.536 108.800 -0.020 0.000 2.813 100 G HA2 -0.021 3.941 3.960 0.003 0.000 0.209 100 G HA3 -0.021 3.941 3.960 0.003 0.000 0.209 100 G C 0.261 175.150 174.900 -0.018 0.000 1.150 100 G CA -0.289 44.798 45.100 -0.021 0.000 0.785 100 G HN 0.119 nan 8.290 nan 0.000 0.535 101 R N -0.472 120.021 120.500 -0.012 0.000 2.532 101 R HA 0.469 4.810 4.340 0.003 0.000 0.272 101 R C -0.256 176.081 176.300 0.061 0.000 1.032 101 R CA -0.739 55.359 56.100 -0.003 0.000 1.089 101 R CB 1.368 31.660 30.300 -0.013 0.000 1.098 101 R HN 0.065 nan 8.270 nan 0.000 0.526 102 I N 0.901 121.554 120.570 0.138 0.000 2.588 102 I HA -0.036 4.135 4.170 0.003 0.000 0.283 102 I C 0.472 176.747 176.117 0.262 0.000 1.119 102 I CA -0.055 61.375 61.300 0.217 0.000 1.419 102 I CB 0.777 38.986 38.000 0.349 0.000 1.394 102 I HN 0.515 nan 8.210 nan 0.000 0.562 103 C N 7.688 127.061 119.300 0.123 0.000 2.347 103 C HA 0.590 5.052 4.460 0.003 0.000 0.353 103 C C 0.038 175.032 174.990 0.008 0.000 1.273 103 C CA -0.286 58.775 59.018 0.072 0.000 1.861 103 C CB -0.339 27.425 27.740 0.040 0.000 2.420 103 C HN 0.535 nan 8.230 nan 0.000 0.542 104 V N 6.856 126.737 119.914 -0.055 0.000 2.555 104 V HA 0.501 4.622 4.120 0.003 0.000 0.302 104 V C -0.188 175.897 176.094 -0.016 0.000 1.038 104 V CA -0.510 61.710 62.300 -0.134 0.000 0.887 104 V CB 1.803 33.359 31.823 -0.444 0.000 0.991 104 V HN 0.704 nan 8.190 nan 0.000 0.434 105 V N 6.332 126.270 119.914 0.040 0.000 2.384 105 V HA 0.555 4.676 4.120 0.003 0.000 0.287 105 V C -0.362 175.802 176.094 0.117 0.000 1.020 105 V CA -0.233 62.140 62.300 0.122 0.000 0.850 105 V CB 1.536 33.470 31.823 0.184 0.000 0.987 105 V HN 0.684 nan 8.190 nan 0.000 0.436 106 I N 3.923 124.574 120.570 0.136 0.000 2.545 106 I HA 0.466 4.637 4.170 0.003 0.000 0.292 106 I C -0.543 175.616 176.117 0.070 0.000 1.040 106 I CA -0.650 60.724 61.300 0.124 0.000 1.068 106 I CB 2.198 40.333 38.000 0.226 0.000 1.251 106 I HN 0.463 nan 8.210 nan 0.000 0.424 107 D N 3.164 123.604 120.400 0.068 0.000 2.388 107 D HA 0.330 4.971 4.640 0.003 0.000 0.254 107 D C 0.023 176.355 176.300 0.052 0.000 1.111 107 D CA -0.251 53.780 54.000 0.052 0.000 0.993 107 D CB 1.886 42.724 40.800 0.064 0.000 1.118 107 D HN 0.404 nan 8.370 nan 0.000 0.502 108 L N 0.790 122.055 121.223 0.069 0.000 2.546 108 L HA 0.329 4.671 4.340 0.003 0.000 0.182 108 L C -0.089 176.868 176.870 0.144 0.000 1.167 108 L CA 0.415 55.309 54.840 0.089 0.000 0.845 108 L CB -0.246 41.856 42.059 0.072 0.000 1.134 108 L HN 0.293 nan 8.230 nan 0.000 0.500 109 D N 1.448 121.957 120.400 0.182 0.000 2.458 109 D HA 0.084 4.725 4.640 0.003 0.000 0.243 109 D C 0.416 176.790 176.300 0.123 0.000 1.146 109 D CA 0.597 54.708 54.000 0.184 0.000 0.877 109 D CB 1.248 42.150 40.800 0.169 0.000 1.176 109 D HN 0.270 nan 8.370 nan 0.000 0.461 110 E N -0.080 120.194 120.200 0.122 0.000 3.680 110 E HA -0.216 4.135 4.350 0.003 0.000 0.309 110 E C 0.784 177.414 176.600 0.049 0.000 0.793 110 E CA 1.772 58.169 56.400 -0.004 0.000 1.083 110 E CB -1.223 28.378 29.700 -0.165 0.000 1.548 110 E HN 0.491 nan 8.360 nan 0.000 0.456 111 T N -1.851 112.757 114.554 0.091 0.000 3.058 111 T HA 0.308 4.660 4.350 0.003 0.000 0.247 111 T C 1.486 176.189 174.700 0.004 0.000 0.987 111 T CA 0.725 62.853 62.100 0.047 0.000 1.062 111 T CB 0.370 69.265 68.868 0.046 0.000 1.048 111 T HN 0.100 nan 8.240 nan 0.000 0.468 112 L N 0.975 122.229 121.223 0.050 0.000 2.840 112 L HA 0.461 4.803 4.340 0.003 0.000 0.249 112 L C 0.290 177.181 176.870 0.035 0.000 1.119 112 L CA -0.249 54.587 54.840 -0.007 0.000 0.930 112 L CB 0.915 43.008 42.059 0.057 0.000 1.295 112 L HN 0.142 nan 8.230 nan 0.000 0.534 113 V N -3.453 116.587 119.914 0.209 0.000 3.181 113 V HA 0.646 4.767 4.120 0.003 0.000 0.307 113 V C -1.709 174.717 176.094 0.552 0.000 1.310 113 V CA -0.788 61.727 62.300 0.358 0.000 1.067 113 V CB 2.253 34.243 31.823 0.278 0.000 1.081 113 V HN 0.195 nan 8.190 nan 0.000 0.453 114 H N 0.231 119.554 119.070 0.421 0.000 3.042 114 H HA 0.804 5.362 4.556 0.003 0.000 0.345 114 H C -0.929 174.508 175.328 0.181 0.000 1.052 114 H CA 0.526 56.695 56.048 0.202 0.000 1.311 114 H CB 1.834 31.578 29.762 -0.030 0.000 1.810 114 H HN 1.175 nan 8.280 nan 0.000 0.505 115 S N 3.220 118.716 115.700 -0.341 0.000 2.607 115 S HA 0.780 5.251 4.470 0.003 0.000 0.303 115 S C -0.626 173.687 174.600 -0.478 0.000 1.086 115 S CA -0.688 57.353 58.200 -0.265 0.000 0.995 115 S CB 1.899 65.094 63.200 -0.008 0.000 1.084 115 S HN 0.760 nan 8.310 nan 0.000 0.507 116 S N -0.541 115.002 115.700 -0.262 0.000 2.579 116 S HA 0.626 5.097 4.470 0.003 0.000 0.272 116 S C -0.925 173.603 174.600 -0.121 0.000 1.141 116 S CA -0.778 57.321 58.200 -0.168 0.000 0.843 116 S CB 0.553 63.737 63.200 -0.026 0.000 1.122 116 S HN 0.533 nan 8.310 nan 0.000 0.468 117 F N 1.267 121.274 119.950 0.096 0.000 2.797 117 F HA 0.412 4.941 4.527 0.003 0.000 0.302 117 F C 1.314 177.190 175.800 0.126 0.000 1.130 117 F CA 0.001 58.098 58.000 0.161 0.000 1.387 117 F CB 0.254 39.283 39.000 0.049 0.000 1.107 117 F HN 0.378 nan 8.300 nan 0.000 0.577 118 K N 2.547 123.033 120.400 0.144 0.000 2.273 118 K HA 0.221 4.542 4.320 0.003 0.000 0.287 118 K C -2.502 173.856 176.600 -0.403 0.000 1.089 118 K CA -2.170 54.093 56.287 -0.039 0.000 0.909 118 K CB 0.477 32.969 32.500 -0.013 0.000 1.123 118 K HN -0.191 nan 8.250 nan 0.000 0.473 119 P HA -0.133 nan 4.420 nan 0.000 0.259 119 P C -0.564 176.276 177.300 -0.766 0.000 1.163 119 P CA 0.653 62.878 63.100 -1.458 0.000 0.760 119 P CB 0.186 31.556 31.700 -0.550 0.000 0.762 124 D N 0.621 120.898 120.400 -0.205 0.000 2.117 124 D HA 0.021 4.663 4.640 0.003 0.000 0.197 124 D C 0.161 176.165 176.300 -0.494 0.000 0.987 124 D CA 2.262 55.990 54.000 -0.454 0.000 0.829 124 D CB -0.022 40.309 40.800 -0.782 0.000 0.961 124 D HN 0.526 nan 8.370 nan 0.000 0.460 125 F N -0.730 119.237 119.950 0.028 0.000 2.613 125 F HA 0.526 5.054 4.527 0.001 0.000 0.314 125 F C -0.339 175.422 175.800 -0.064 0.000 1.075 125 F CA -1.198 56.793 58.000 -0.015 0.000 0.945 125 F CB 1.695 40.678 39.000 -0.027 0.000 1.310 125 F HN -0.392 nan 8.300 nan 0.000 0.467 126 I N 2.532 123.164 120.570 0.102 0.000 2.436 126 I HA 0.560 4.732 4.170 0.003 0.000 0.289 126 I C -1.125 174.949 176.117 -0.072 0.000 1.010 126 I CA -1.077 60.152 61.300 -0.118 0.000 1.098 126 I CB 2.098 39.966 38.000 -0.220 0.000 1.266 126 I HN 0.454 nan 8.210 nan 0.000 0.434 127 V N 5.009 124.857 119.914 -0.109 0.000 2.443 127 V HA 0.549 4.671 4.120 0.003 0.000 0.293 127 V C -2.595 173.464 176.094 -0.058 0.000 1.021 127 V CA -2.260 59.996 62.300 -0.073 0.000 0.848 127 V CB 1.141 32.924 31.823 -0.068 0.000 0.998 127 V HN 0.466 nan 8.190 nan 0.000 0.424 128 P HA 0.444 nan 4.420 nan 0.000 0.271 128 P C -0.811 176.519 177.300 0.051 0.000 1.220 128 P CA 0.194 63.302 63.100 0.014 0.000 0.768 128 P CB 1.381 33.083 31.700 0.003 0.000 0.848 129 I N 2.278 122.923 120.570 0.126 0.000 2.499 129 I HA 0.207 4.378 4.170 0.003 0.000 0.288 129 I C 0.477 176.703 176.117 0.183 0.000 1.048 129 I CA -0.856 60.537 61.300 0.155 0.000 1.062 129 I CB 2.121 40.253 38.000 0.221 0.000 1.238 129 I HN 0.325 nan 8.210 nan 0.000 0.426 130 E N 7.819 128.089 120.200 0.117 0.000 2.343 130 E HA 0.589 4.941 4.350 0.003 0.000 0.269 130 E C -1.334 175.342 176.600 0.127 0.000 1.047 130 E CA -0.219 56.243 56.400 0.103 0.000 0.874 130 E CB 1.193 30.922 29.700 0.048 0.000 1.033 130 E HN 0.389 nan 8.360 nan 0.000 0.409 131 I N 2.503 123.157 120.570 0.141 0.000 2.534 131 I HA 0.155 4.327 4.170 0.003 0.000 0.288 131 I C -0.376 175.785 176.117 0.073 0.000 1.077 131 I CA -0.898 60.468 61.300 0.109 0.000 1.051 131 I CB 1.563 39.641 38.000 0.129 0.000 1.234 131 I HN 0.783 nan 8.210 nan 0.000 0.425 132 E N 3.870 124.092 120.200 0.037 0.000 2.551 132 E HA -0.265 4.086 4.350 0.003 0.000 0.251 132 E C 1.101 177.714 176.600 0.021 0.000 1.210 132 E CA 1.506 57.918 56.400 0.021 0.000 0.725 132 E CB -0.930 28.779 29.700 0.015 0.000 1.290 132 E HN 1.181 nan 8.360 nan 0.000 0.413 133 G N -1.838 106.976 108.800 0.023 0.000 2.349 133 G HA2 -0.305 3.657 3.960 0.003 0.000 0.213 133 G HA3 -0.305 3.657 3.960 0.003 0.000 0.213 133 G C 0.451 175.351 174.900 0.000 0.000 1.044 133 G CA 0.401 45.507 45.100 0.010 0.000 0.633 133 G HN 0.893 nan 8.290 nan 0.000 0.506 134 T N 0.471 115.025 114.554 -0.000 0.000 2.922 134 T HA 0.602 4.953 4.350 0.003 0.000 0.285 134 T C 0.338 174.979 174.700 -0.099 0.000 1.005 134 T CA 1.058 63.113 62.100 -0.075 0.000 1.061 134 T CB 1.634 70.421 68.868 -0.134 0.000 1.007 134 T HN 1.436 nan 8.240 nan 0.000 0.502 135 T N 1.577 116.031 114.554 -0.166 0.000 2.779 135 T HA 0.480 4.832 4.350 0.003 0.000 0.280 135 T C -0.583 174.014 174.700 -0.171 0.000 0.987 135 T CA -0.833 61.222 62.100 -0.075 0.000 0.966 135 T CB 0.539 69.396 68.868 -0.017 0.000 0.933 135 T HN 0.762 nan 8.240 nan 0.000 0.442 136 H N 2.228 121.372 119.070 0.123 0.000 2.676 136 H HA 0.458 5.016 4.556 0.003 0.000 0.352 136 H C -0.106 175.337 175.328 0.191 0.000 1.193 136 H CA -0.925 55.237 56.048 0.190 0.000 1.243 136 H CB 1.610 31.538 29.762 0.278 0.000 1.751 136 H HN 0.610 nan 8.280 nan 0.000 0.567 137 Q N 1.184 121.184 119.800 0.332 0.000 2.245 137 Q HA 0.388 4.730 4.340 0.003 0.000 0.256 137 Q C -0.606 175.395 176.000 0.001 0.000 0.942 137 Q CA -0.847 54.992 55.803 0.060 0.000 0.896 137 Q CB 2.877 31.545 28.738 -0.115 0.000 1.272 137 Q HN 0.250 nan 8.270 nan 0.000 0.442 138 V N 3.040 122.810 119.914 -0.241 0.000 2.409 138 V HA 0.283 4.404 4.120 0.003 0.000 0.291 138 V C -1.131 174.747 176.094 -0.360 0.000 1.020 138 V CA -0.743 61.374 62.300 -0.305 0.000 0.848 138 V CB 0.775 32.433 31.823 -0.275 0.000 0.990 138 V HN 0.582 nan 8.190 nan 0.000 0.430 139 Y N 3.804 124.057 120.300 -0.079 0.000 2.350 139 Y HA 0.530 5.081 4.550 0.003 0.000 0.340 139 Y C 0.228 176.118 175.900 -0.018 0.000 1.006 139 Y CA -0.582 57.509 58.100 -0.015 0.000 1.166 139 Y CB 1.350 39.806 38.460 -0.006 0.000 1.168 139 Y HN 0.340 nan 8.280 nan 0.000 0.502 140 V N 5.878 125.855 119.914 0.105 0.000 2.459 140 V HA 0.411 4.532 4.120 0.003 0.000 0.295 140 V C -0.282 175.845 176.094 0.055 0.000 1.029 140 V CA -0.992 61.380 62.300 0.120 0.000 0.874 140 V CB 1.734 33.713 31.823 0.260 0.000 0.985 140 V HN 0.587 nan 8.190 nan 0.000 0.438 141 L N 5.187 126.503 121.223 0.156 0.000 2.313 141 L HA 0.519 4.861 4.340 0.003 0.000 0.283 141 L C 0.182 177.230 176.870 0.295 0.000 1.013 141 L CA -0.651 54.319 54.840 0.218 0.000 0.816 141 L CB 1.601 43.878 42.059 0.363 0.000 1.236 141 L HN 0.529 nan 8.230 nan 0.000 0.419 142 K N 4.239 124.661 120.400 0.038 0.000 2.349 142 K HA 0.222 4.544 4.320 0.003 0.000 0.288 142 K C -0.011 176.325 176.600 -0.439 0.000 1.058 142 K CA -0.511 55.714 56.287 -0.104 0.000 0.953 142 K CB 0.900 33.308 32.500 -0.154 0.000 0.997 142 K HN 0.502 nan 8.250 nan 0.000 0.477 143 R N 3.258 123.220 120.500 -0.897 0.000 2.697 143 R HA -0.011 4.330 4.340 0.003 0.000 0.265 143 R C -2.195 173.631 176.300 -0.790 0.000 1.009 143 R CA -1.069 54.077 56.100 -1.590 0.000 1.099 143 R CB 0.124 29.708 30.300 -1.194 0.000 0.965 143 R HN 0.292 nan 8.270 nan 0.000 0.428 144 P HA -0.051 nan 4.420 nan 0.000 0.263 144 P C -1.091 175.938 177.300 -0.451 0.000 1.195 144 P CA 0.705 63.453 63.100 -0.587 0.000 0.762 144 P CB 0.111 31.534 31.700 -0.462 0.000 0.799 145 Y N -0.355 119.872 120.300 -0.121 0.000 4.928 145 Y HA -0.288 4.263 4.550 0.003 0.000 0.272 145 Y C 1.719 177.608 175.900 -0.019 0.000 0.889 145 Y CA 0.445 58.515 58.100 -0.050 0.000 1.783 145 Y CB -2.429 36.016 38.460 -0.026 0.000 1.218 145 Y HN 0.174 nan 8.280 nan 0.000 0.500 146 V N 1.250 121.146 119.914 -0.031 0.000 2.278 146 V HA -0.346 3.775 4.120 0.003 0.000 0.251 146 V C 2.018 178.175 176.094 0.104 0.000 1.062 146 V CA 2.909 65.216 62.300 0.011 0.000 1.038 146 V CB -0.236 31.547 31.823 -0.066 0.000 0.646 146 V HN 0.507 nan 8.190 nan 0.000 0.447 147 D N -0.256 120.182 120.400 0.063 0.000 2.123 147 D HA -0.159 4.482 4.640 0.003 0.000 0.196 147 D C 2.075 178.425 176.300 0.083 0.000 0.992 147 D CA 1.717 55.757 54.000 0.067 0.000 0.833 147 D CB -0.234 40.592 40.800 0.043 0.000 0.954 147 D HN 0.744 nan 8.370 nan 0.000 0.455 148 E N 0.114 120.388 120.200 0.123 0.000 2.318 148 E HA -0.081 4.271 4.350 0.003 0.000 0.193 148 E C 2.049 178.724 176.600 0.125 0.000 0.998 148 E CA -0.041 56.425 56.400 0.111 0.000 0.859 148 E CB -0.860 28.912 29.700 0.119 0.000 0.812 148 E HN 0.316 nan 8.360 nan 0.000 0.492 149 F N 2.203 122.168 119.950 0.025 0.000 2.075 149 F HA -0.067 4.461 4.527 0.002 0.000 0.297 149 F C 2.135 177.900 175.800 -0.058 0.000 1.113 149 F CA 1.358 59.354 58.000 -0.007 0.000 1.218 149 F CB -0.137 38.864 39.000 0.002 0.000 0.984 149 F HN -0.124 nan 8.300 nan 0.000 0.472 150 L N 0.096 121.387 121.223 0.114 0.000 2.083 150 L HA -0.218 4.123 4.340 0.003 0.000 0.209 150 L C 2.709 179.473 176.870 -0.176 0.000 1.083 150 L CA 1.587 56.379 54.840 -0.080 0.000 0.752 150 L CB -0.738 41.291 42.059 -0.050 0.000 0.899 150 L HN 0.154 nan 8.230 nan 0.000 0.433 151 R N 0.309 120.748 120.500 -0.101 0.000 2.083 151 R HA -0.240 4.102 4.340 0.003 0.000 0.237 151 R C 2.467 178.689 176.300 -0.130 0.000 1.137 151 R CA 1.752 57.791 56.100 -0.100 0.000 0.951 151 R CB -0.089 30.181 30.300 -0.050 0.000 0.851 151 R HN 0.092 nan 8.270 nan 0.000 0.434 152 R N 0.335 120.745 120.500 -0.150 0.000 2.062 152 R HA -0.042 4.299 4.340 0.003 0.000 0.231 152 R C 2.306 178.486 176.300 -0.200 0.000 1.136 152 R CA 1.880 57.882 56.100 -0.164 0.000 0.948 152 R CB -0.385 29.822 30.300 -0.155 0.000 0.845 152 R HN 0.201 nan 8.270 nan 0.000 0.430 153 M N -0.465 118.932 119.600 -0.338 0.000 2.089 153 M HA -0.086 4.395 4.480 0.003 0.000 0.257 153 M C 2.256 178.503 176.300 -0.090 0.000 1.071 153 M CA 2.123 57.278 55.300 -0.241 0.000 1.096 153 M CB -1.687 30.582 32.600 -0.552 0.000 1.330 153 M HN 0.430 nan 8.290 nan 0.000 0.403 154 G N -0.324 108.369 108.800 -0.180 0.000 2.462 154 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 154 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 154 G C 1.518 176.349 174.900 -0.114 0.000 1.121 154 G CA 0.990 46.002 45.100 -0.148 0.000 0.758 154 G HN 0.537 nan 8.290 nan 0.000 0.559 155 E N -0.409 119.717 120.200 -0.123 0.000 2.107 155 E HA 0.071 4.422 4.350 0.003 0.000 0.191 155 E C 2.400 178.902 176.600 -0.164 0.000 0.982 155 E CA 0.508 56.834 56.400 -0.123 0.000 0.809 155 E CB -0.053 29.578 29.700 -0.116 0.000 0.756 155 E HN 0.417 nan 8.360 nan 0.000 0.459 156 L N -0.895 120.194 121.223 -0.225 0.000 2.463 156 L HA 0.204 4.545 4.340 0.003 0.000 0.219 156 L C 0.277 176.744 176.870 -0.672 0.000 1.088 156 L CA 0.037 54.596 54.840 -0.470 0.000 0.849 156 L CB 0.277 41.945 42.059 -0.652 0.000 1.012 156 L HN 0.001 nan 8.230 nan 0.000 0.468 157 F N -1.354 118.527 119.950 -0.116 0.000 2.814 157 F HA 0.338 4.866 4.527 0.002 0.000 0.353 157 F C 0.154 175.903 175.800 -0.085 0.000 1.177 157 F CA -0.921 57.024 58.000 -0.093 0.000 1.036 157 F CB 1.176 40.106 39.000 -0.116 0.000 1.455 157 F HN -0.332 nan 8.300 nan 0.000 0.520 158 E N 1.070 121.396 120.200 0.209 0.000 2.073 158 E HA 0.381 4.732 4.350 0.003 0.000 0.269 158 E C -1.653 174.994 176.600 0.079 0.000 0.917 158 E CA -0.400 56.054 56.400 0.091 0.000 0.757 158 E CB 0.758 30.498 29.700 0.067 0.000 1.111 158 E HN 0.558 nan 8.360 nan 0.000 0.410 159 C N 4.188 123.516 119.300 0.045 0.000 2.369 159 C HA 0.501 4.963 4.460 0.003 0.000 0.358 159 C C -0.076 175.037 174.990 0.205 0.000 1.274 159 C CA -0.725 58.331 59.018 0.064 0.000 1.935 159 C CB 0.270 27.945 27.740 -0.109 0.000 2.431 159 C HN 0.477 nan 8.230 nan 0.000 0.545 160 V N 4.918 124.970 119.914 0.231 0.000 2.483 160 V HA 0.338 4.459 4.120 0.003 0.000 0.297 160 V C -0.248 175.901 176.094 0.093 0.000 1.027 160 V CA -0.456 61.935 62.300 0.151 0.000 0.855 160 V CB 1.573 33.424 31.823 0.048 0.000 0.995 160 V HN 0.729 nan 8.190 nan 0.000 0.424 161 L N 5.680 126.804 121.223 -0.165 0.000 2.367 161 L HA 0.508 4.849 4.340 0.003 0.000 0.275 161 L C -0.847 175.894 176.870 -0.216 0.000 1.129 161 L CA 0.576 55.138 54.840 -0.464 0.000 0.839 161 L CB 0.286 41.828 42.059 -0.862 0.000 1.133 161 L HN 0.646 nan 8.230 nan 0.000 0.453 162 F N 4.978 124.769 119.950 -0.265 0.000 3.034 162 F HA 0.305 4.834 4.527 0.002 0.000 0.371 162 F C -0.540 175.188 175.800 -0.120 0.000 1.233 162 F CA -0.628 57.253 58.000 -0.198 0.000 1.134 162 F CB 1.205 40.144 39.000 -0.101 0.000 1.495 162 F HN 0.581 nan 8.300 nan 0.000 0.563 163 T N 2.527 117.213 114.554 0.220 0.000 2.932 163 T HA 0.623 4.975 4.350 0.003 0.000 0.289 163 T C 0.547 175.360 174.700 0.189 0.000 1.039 163 T CA 0.116 62.306 62.100 0.151 0.000 1.024 163 T CB 1.926 70.880 68.868 0.143 0.000 1.090 163 T HN 0.602 nan 8.240 nan 0.000 0.496 164 A N 2.178 125.077 122.820 0.132 0.000 2.278 164 A HA 0.402 4.723 4.320 0.003 0.000 0.212 164 A C 1.163 178.764 177.584 0.028 0.000 1.213 164 A CA 0.131 52.207 52.037 0.065 0.000 0.840 164 A CB -0.650 18.420 19.000 0.117 0.000 0.866 164 A HN 0.892 nan 8.150 nan 0.000 0.489 165 S N -0.849 114.943 115.700 0.154 0.000 2.694 165 S HA 0.737 5.208 4.470 0.003 0.000 0.278 165 S C -0.157 174.558 174.600 0.191 0.000 1.152 165 S CA -0.722 57.576 58.200 0.163 0.000 1.010 165 S CB 0.538 63.907 63.200 0.282 0.000 1.104 165 S HN 0.206 nan 8.310 nan 0.000 0.547 166 L N 0.751 122.055 121.223 0.135 0.000 2.343 166 L HA 0.529 4.871 4.340 0.003 0.000 0.275 166 L C 1.648 178.443 176.870 -0.126 0.000 1.056 166 L CA -0.644 54.200 54.840 0.005 0.000 0.804 166 L CB 0.953 42.998 42.059 -0.024 0.000 1.203 166 L HN 0.948 nan 8.230 nan 0.000 0.440 167 A N 2.705 125.160 122.820 -0.608 0.000 1.940 167 A HA -0.272 4.050 4.320 0.003 0.000 0.221 167 A C 2.170 179.527 177.584 -0.379 0.000 1.190 167 A CA 2.399 53.823 52.037 -1.022 0.000 0.647 167 A CB -0.702 17.589 19.000 -1.181 0.000 0.821 167 A HN 0.954 nan 8.150 nan 0.000 0.457 168 K N -1.888 118.389 120.400 -0.206 0.000 2.127 168 K HA -0.271 4.051 4.320 0.003 0.000 0.208 168 K C 1.913 178.516 176.600 0.006 0.000 1.047 168 K CA 2.193 58.436 56.287 -0.074 0.000 0.927 168 K CB -0.490 31.999 32.500 -0.018 0.000 0.716 168 K HN 0.620 nan 8.250 nan 0.000 0.450 169 Y N 0.212 120.475 120.300 -0.062 0.000 2.353 169 Y HA 0.302 4.854 4.550 0.003 0.000 0.294 169 Y C 2.321 178.218 175.900 -0.005 0.000 1.135 169 Y CA 0.601 58.689 58.100 -0.020 0.000 1.176 169 Y CB -0.313 38.154 38.460 0.012 0.000 1.124 169 Y HN 0.085 nan 8.280 nan 0.000 0.537 170 A N 0.581 123.261 122.820 -0.234 0.000 1.902 170 A HA -0.151 4.171 4.320 0.003 0.000 0.217 170 A C 1.857 179.326 177.584 -0.192 0.000 1.181 170 A CA 2.025 53.906 52.037 -0.261 0.000 0.623 170 A CB -0.890 18.270 19.000 0.266 0.000 0.818 170 A HN 0.543 nan 8.150 nan 0.000 0.443 171 D N -0.403 119.933 120.400 -0.106 0.000 2.087 171 D HA -0.103 4.538 4.640 0.003 0.000 0.192 171 D C -0.404 175.818 176.300 -0.131 0.000 0.993 171 D CA 1.876 55.835 54.000 -0.069 0.000 0.828 171 D CB -1.320 39.425 40.800 -0.092 0.000 0.968 171 D HN 0.349 nan 8.370 nan 0.000 0.448 172 P HA -0.050 nan 4.420 nan 0.000 0.221 172 P C 1.834 178.990 177.300 -0.241 0.000 1.150 172 P CA 0.666 63.662 63.100 -0.174 0.000 0.800 172 P CB 0.168 31.786 31.700 -0.138 0.000 0.787 173 V N 0.784 120.511 119.914 -0.312 0.000 2.233 173 V HA -0.235 3.887 4.120 0.003 0.000 0.247 173 V C 2.578 178.536 176.094 -0.228 0.000 1.050 173 V CA 2.873 64.990 62.300 -0.305 0.000 1.010 173 V CB -2.036 29.525 31.823 -0.437 0.000 0.637 173 V HN 0.160 nan 8.190 nan 0.000 0.444 174 T N -0.494 113.961 114.554 -0.166 0.000 2.803 174 T HA -0.202 4.150 4.350 0.003 0.000 0.269 174 T C 1.596 176.266 174.700 -0.050 0.000 1.052 174 T CA 1.580 63.643 62.100 -0.061 0.000 1.136 174 T CB -0.458 68.373 68.868 -0.062 0.000 0.864 174 T HN 0.475 nan 8.240 nan 0.000 0.467 175 D N 1.059 121.397 120.400 -0.104 0.000 2.158 175 D HA -0.041 4.601 4.640 0.003 0.000 0.197 175 D C 1.930 178.132 176.300 -0.164 0.000 0.995 175 D CA 0.927 54.865 54.000 -0.103 0.000 0.846 175 D CB -0.201 40.531 40.800 -0.114 0.000 0.941 175 D HN 0.361 nan 8.370 nan 0.000 0.456 176 L N -0.538 120.493 121.223 -0.320 0.000 2.298 176 L HA 0.055 4.396 4.340 0.003 0.000 0.209 176 L C 2.175 178.810 176.870 -0.393 0.000 1.084 176 L CA -0.005 54.513 54.840 -0.536 0.000 0.816 176 L CB -0.010 41.326 42.059 -1.205 0.000 0.967 176 L HN -0.001 nan 8.230 nan 0.000 0.460 177 L N 0.279 121.373 121.223 -0.215 0.000 2.023 177 L HA -0.088 4.254 4.340 0.003 0.000 0.205 177 L C 0.978 177.910 176.870 0.103 0.000 1.073 177 L CA 1.576 56.472 54.840 0.093 0.000 0.745 177 L CB -0.202 41.956 42.059 0.166 0.000 0.900 177 L HN 0.135 nan 8.230 nan 0.000 0.435 178 D N -0.363 120.095 120.400 0.096 0.000 2.551 178 D HA 0.011 4.653 4.640 0.003 0.000 0.223 178 D C 1.487 177.801 176.300 0.022 0.000 1.144 178 D CA -0.063 53.992 54.000 0.091 0.000 1.025 178 D CB 0.268 41.205 40.800 0.228 0.000 1.085 178 D HN 0.308 nan 8.370 nan 0.000 0.506 179 R N 1.289 121.799 120.500 0.016 0.000 2.120 179 R HA -0.095 4.246 4.340 0.003 0.000 0.234 179 R C 1.152 177.441 176.300 -0.018 0.000 1.123 179 R CA 0.891 56.992 56.100 0.002 0.000 0.975 179 R CB -0.940 29.371 30.300 0.018 0.000 0.866 179 R HN 0.336 nan 8.270 nan 0.000 0.446 180 C N 1.027 120.304 119.300 -0.040 0.000 2.626 180 C HA 0.327 4.789 4.460 0.003 0.000 0.266 180 C C 1.306 176.257 174.990 -0.065 0.000 1.317 180 C CA -0.128 58.856 59.018 -0.056 0.000 1.716 180 C CB -0.914 26.779 27.740 -0.078 0.000 1.819 180 C HN 0.785 nan 8.230 nan 0.000 0.578 181 G N 1.428 110.194 108.800 -0.056 0.000 2.338 181 G HA2 -0.219 3.743 3.960 0.003 0.000 0.296 181 G HA3 -0.219 3.743 3.960 0.003 0.000 0.296 181 G C 0.464 175.313 174.900 -0.086 0.000 1.040 181 G CA 0.468 45.547 45.100 -0.036 0.000 1.004 181 G HN 0.393 nan 8.290 nan 0.000 0.509 182 V N -0.840 118.951 119.914 -0.205 0.000 2.719 182 V HA 0.121 4.243 4.120 0.003 0.000 0.252 182 V C 1.470 177.390 176.094 -0.289 0.000 1.065 182 V CA 1.205 63.316 62.300 -0.315 0.000 1.086 182 V CB -0.264 31.241 31.823 -0.529 0.000 0.700 182 V HN 0.471 nan 8.190 nan 0.000 0.467 183 F N 0.897 120.834 119.950 -0.023 0.000 2.451 183 F HA 0.317 4.845 4.527 0.002 0.000 0.356 183 F C 1.581 177.361 175.800 -0.034 0.000 1.178 183 F CA -0.189 57.792 58.000 -0.031 0.000 1.210 183 F CB 0.272 39.253 39.000 -0.032 0.000 1.504 183 F HN -0.129 nan 8.300 nan 0.000 0.598 184 R N 1.985 122.554 120.500 0.115 0.000 2.236 184 R HA 0.162 4.504 4.340 0.003 0.000 0.208 184 R C 0.140 176.465 176.300 0.042 0.000 1.036 184 R CA 0.439 56.574 56.100 0.059 0.000 1.001 184 R CB 0.090 30.404 30.300 0.024 0.000 0.896 184 R HN 0.570 nan 8.270 nan 0.000 0.464 185 A N 0.524 123.369 122.820 0.042 0.000 2.413 185 A HA 0.730 5.052 4.320 0.003 0.000 0.307 185 A C -0.999 176.521 177.584 -0.108 0.000 1.087 185 A CA -0.708 51.309 52.037 -0.035 0.000 0.750 185 A CB 1.448 20.415 19.000 -0.054 0.000 1.296 185 A HN 0.216 nan 8.150 nan 0.000 0.423 186 R N 0.697 121.064 120.500 -0.220 0.000 2.533 186 R HA 0.596 4.938 4.340 0.003 0.000 0.288 186 R C -1.793 174.077 176.300 -0.717 0.000 1.039 186 R CA -0.460 55.353 56.100 -0.478 0.000 0.909 186 R CB 1.916 31.975 30.300 -0.400 0.000 1.195 186 R HN 0.633 nan 8.270 nan 0.000 0.438 187 L N 3.242 123.917 121.223 -0.912 0.000 2.381 187 L HA 0.657 4.998 4.340 0.003 0.000 0.268 187 L C -0.803 175.554 176.870 -0.854 0.000 0.997 187 L CA -0.704 53.634 54.840 -0.836 0.000 0.818 187 L CB 1.296 42.729 42.059 -1.042 0.000 1.310 187 L HN 0.456 nan 8.230 nan 0.000 0.416 188 F N -0.424 119.505 119.950 -0.035 0.000 2.979 188 F HA 0.506 5.034 4.527 0.002 0.000 0.370 188 F C 1.443 177.283 175.800 0.067 0.000 1.320 188 F CA -0.883 57.143 58.000 0.044 0.000 1.095 188 F CB 0.328 39.327 39.000 -0.001 0.000 1.553 188 F HN 0.263 nan 8.300 nan 0.000 0.493 189 R N 0.440 121.074 120.500 0.225 0.000 2.096 189 R HA -0.189 4.153 4.340 0.003 0.000 0.240 189 R C 1.598 177.907 176.300 0.015 0.000 1.139 189 R CA 2.282 58.360 56.100 -0.038 0.000 0.952 189 R CB -0.333 29.836 30.300 -0.219 0.000 0.854 189 R HN 0.613 nan 8.270 nan 0.000 0.436 190 E N -0.380 119.865 120.200 0.074 0.000 2.267 190 E HA -0.115 4.237 4.350 0.003 0.000 0.197 190 E C 1.706 178.377 176.600 0.119 0.000 0.998 190 E CA 1.494 57.946 56.400 0.086 0.000 0.830 190 E CB 0.023 29.766 29.700 0.072 0.000 0.751 190 E HN 0.226 nan 8.360 nan 0.000 0.491 191 S N -0.380 115.407 115.700 0.144 0.000 2.528 191 S HA 0.046 4.517 4.470 0.003 0.000 0.219 191 S C 0.668 175.483 174.600 0.358 0.000 0.985 191 S CA -0.174 58.112 58.200 0.143 0.000 0.914 191 S CB 0.016 63.162 63.200 -0.090 0.000 0.776 191 S HN 0.275 nan 8.310 nan 0.000 0.526 192 C N 1.756 121.285 119.300 0.382 0.000 2.520 192 C HA 0.585 5.046 4.460 0.003 0.000 0.376 192 C C 0.763 175.946 174.990 0.321 0.000 1.268 192 C CA -1.248 57.982 59.018 0.354 0.000 2.414 192 C CB 0.425 28.371 27.740 0.342 0.000 2.521 192 C HN 0.336 nan 8.230 nan 0.000 0.618 193 V N 2.882 122.954 119.914 0.264 0.000 2.370 193 V HA 0.475 4.596 4.120 0.003 0.000 0.283 193 V C -0.453 175.837 176.094 0.326 0.000 1.023 193 V CA -0.401 62.051 62.300 0.254 0.000 0.857 193 V CB 0.611 32.493 31.823 0.098 0.000 0.985 193 V HN 0.689 nan 8.190 nan 0.000 0.443 194 F N 7.739 127.795 119.950 0.177 0.000 2.590 194 F HA 0.286 4.814 4.527 0.002 0.000 0.389 194 F C 0.167 175.993 175.800 0.044 0.000 1.049 194 F CA 0.543 58.503 58.000 -0.068 0.000 1.199 194 F CB -0.215 38.733 39.000 -0.087 0.000 1.058 194 F HN 0.814 nan 8.300 nan 0.000 0.556 195 H N 7.169 125.964 119.070 -0.458 0.000 2.924 195 H HA 0.169 4.727 4.556 0.002 0.000 0.333 195 H C -0.697 174.373 175.328 -0.430 0.000 0.979 195 H CA -0.555 55.311 56.048 -0.304 0.000 1.326 195 H CB 0.960 30.714 29.762 -0.014 0.000 1.600 195 H HN 0.794 nan 8.280 nan 0.000 0.520 196 Q N 3.660 123.000 119.800 -0.768 0.000 2.417 196 Q HA -0.261 4.080 4.340 0.003 0.000 0.368 196 Q C 0.899 176.592 176.000 -0.513 0.000 1.359 196 Q CA 1.062 56.508 55.803 -0.594 0.000 1.122 196 Q CB -1.924 26.502 28.738 -0.519 0.000 1.295 196 Q HN 1.147 nan 8.270 nan 0.000 0.337 197 G N -1.856 106.486 108.800 -0.763 0.000 2.320 197 G HA2 -0.385 3.577 3.960 0.003 0.000 0.242 197 G HA3 -0.385 3.577 3.960 0.003 0.000 0.242 197 G C 0.318 174.965 174.900 -0.422 0.000 1.033 197 G CA 0.075 44.870 45.100 -0.509 0.000 0.620 197 G HN 0.792 nan 8.290 nan 0.000 0.517 198 C N -0.300 118.736 119.300 -0.440 0.000 2.562 198 C HA 0.734 5.195 4.460 0.003 0.000 0.332 198 C C 0.059 174.901 174.990 -0.246 0.000 1.201 198 C CA -1.408 57.484 59.018 -0.209 0.000 1.803 198 C CB 0.746 28.451 27.740 -0.059 0.000 2.328 198 C HN 0.303 nan 8.230 nan 0.000 0.500 199 Y N 0.856 121.252 120.300 0.159 0.000 2.504 199 Y HA 0.381 4.933 4.550 0.003 0.000 0.351 199 Y C 0.602 176.543 175.900 0.069 0.000 0.988 199 Y CA -0.042 58.159 58.100 0.167 0.000 1.239 199 Y CB 0.258 38.827 38.460 0.182 0.000 1.128 199 Y HN 0.411 nan 8.280 nan 0.000 0.525 200 V N 4.816 124.832 119.914 0.171 0.000 2.649 200 V HA 0.136 4.257 4.120 0.003 0.000 0.292 200 V C -0.001 176.093 176.094 -0.000 0.000 1.055 200 V CA -0.888 61.458 62.300 0.076 0.000 1.023 200 V CB 1.372 33.225 31.823 0.050 0.000 0.992 200 V HN 0.594 nan 8.190 nan 0.000 0.480 201 K N 3.291 123.636 120.400 -0.092 0.000 2.290 201 K HA 0.225 4.547 4.320 0.003 0.000 0.250 201 K C -0.477 176.106 176.600 -0.028 0.000 1.092 201 K CA -0.300 55.811 56.287 -0.294 0.000 1.006 201 K CB 0.260 32.389 32.500 -0.618 0.000 1.549 201 K HN 0.581 nan 8.250 nan 0.000 0.436 202 D N 3.553 123.982 120.400 0.048 0.000 2.336 202 D HA 0.051 4.692 4.640 0.003 0.000 0.249 202 D C 0.734 177.094 176.300 0.101 0.000 1.213 202 D CA -0.169 53.888 54.000 0.094 0.000 0.870 202 D CB 0.974 41.743 40.800 -0.052 0.000 1.076 202 D HN 0.414 nan 8.370 nan 0.000 0.483 203 L N 2.647 123.846 121.223 -0.040 0.000 2.554 203 L HA -0.061 4.280 4.340 0.003 0.000 0.226 203 L C 2.251 178.993 176.870 -0.213 0.000 1.137 203 L CA 0.088 54.823 54.840 -0.176 0.000 0.863 203 L CB -0.341 41.548 42.059 -0.283 0.000 0.985 203 L HN 0.279 nan 8.230 nan 0.000 0.451 204 S N -0.138 115.476 115.700 -0.143 0.000 2.423 204 S HA -0.134 4.337 4.470 0.003 0.000 0.231 204 S C 2.001 176.608 174.600 0.012 0.000 1.014 204 S CA 0.614 58.810 58.200 -0.006 0.000 0.965 204 S CB -0.264 63.002 63.200 0.111 0.000 0.785 204 S HN 0.419 nan 8.310 nan 0.000 0.495 205 R N -0.133 120.379 120.500 0.020 0.000 2.310 205 R HA 0.333 4.675 4.340 0.003 0.000 0.202 205 R C 1.692 177.998 176.300 0.011 0.000 0.933 205 R CA -0.001 56.113 56.100 0.023 0.000 1.054 205 R CB -0.189 30.134 30.300 0.038 0.000 0.985 205 R HN 0.295 nan 8.270 nan 0.000 0.489 206 L N -0.955 120.274 121.223 0.009 0.000 2.095 206 L HA 0.124 4.465 4.340 0.003 0.000 0.204 206 L C 1.234 178.091 176.870 -0.022 0.000 1.080 206 L CA 2.059 56.897 54.840 -0.004 0.000 0.759 206 L CB 0.157 42.229 42.059 0.021 0.000 0.914 206 L HN 0.352 nan 8.230 nan 0.000 0.439 207 G N -1.292 107.501 108.800 -0.012 0.000 2.159 207 G HA2 -0.146 3.816 3.960 0.003 0.000 0.170 207 G HA3 -0.146 3.816 3.960 0.003 0.000 0.170 207 G C 0.067 174.963 174.900 -0.007 0.000 1.007 207 G CA -0.378 44.716 45.100 -0.011 0.000 0.672 207 G HN 0.158 nan 8.290 nan 0.000 0.507 208 R N 0.534 121.030 120.500 -0.006 0.000 2.740 208 R HA 0.468 4.809 4.340 0.003 0.000 0.282 208 R C -0.903 175.395 176.300 -0.002 0.000 0.969 208 R CA -0.954 55.144 56.100 -0.003 0.000 0.918 208 R CB 1.277 31.576 30.300 -0.002 0.000 1.175 208 R HN 0.249 nan 8.270 nan 0.000 0.464 209 D N 2.094 122.495 120.400 0.002 0.000 2.458 209 D HA -0.033 4.609 4.640 0.003 0.000 0.243 209 D C 1.077 177.375 176.300 -0.004 0.000 1.146 209 D CA 0.138 54.142 54.000 0.007 0.000 0.877 209 D CB 1.004 41.809 40.800 0.009 0.000 1.176 209 D HN 0.418 nan 8.370 nan 0.000 0.461 210 L N 3.609 124.841 121.223 0.016 0.000 2.275 210 L HA -0.095 4.247 4.340 0.003 0.000 0.215 210 L C 2.285 179.114 176.870 -0.068 0.000 1.119 210 L CA 0.689 55.539 54.840 0.016 0.000 0.790 210 L CB -0.028 42.102 42.059 0.118 0.000 0.919 210 L HN 0.376 nan 8.230 nan 0.000 0.443 211 R N -0.197 120.272 120.500 -0.051 0.000 2.189 211 R HA -0.030 4.311 4.340 0.003 0.000 0.218 211 R C 0.635 176.830 176.300 -0.175 0.000 1.074 211 R CA 0.687 56.687 56.100 -0.166 0.000 0.991 211 R CB 0.194 30.486 30.300 -0.014 0.000 0.883 211 R HN 0.049 nan 8.270 nan 0.000 0.457 212 K N 0.642 120.988 120.400 -0.090 0.000 3.135 212 K HA 0.232 4.554 4.320 0.003 0.000 0.210 212 K C -0.820 175.764 176.600 -0.026 0.000 1.176 212 K CA 0.095 56.357 56.287 -0.042 0.000 1.064 212 K CB 1.510 34.007 32.500 -0.006 0.000 1.009 212 K HN -0.082 nan 8.250 nan 0.000 0.472 213 T N 0.885 115.397 114.554 -0.071 0.000 3.105 213 T HA 0.508 4.860 4.350 0.003 0.000 0.321 213 T C -0.687 173.976 174.700 -0.061 0.000 1.135 213 T CA -0.512 61.561 62.100 -0.045 0.000 1.053 213 T CB 1.732 70.573 68.868 -0.044 0.000 1.133 213 T HN 0.078 nan 8.240 nan 0.000 0.463 214 L N 2.696 123.901 121.223 -0.031 0.000 2.333 214 L HA 0.768 5.110 4.340 0.003 0.000 0.263 214 L C -0.928 175.942 176.870 0.001 0.000 1.014 214 L CA -1.214 53.614 54.840 -0.021 0.000 0.820 214 L CB 2.381 44.450 42.059 0.016 0.000 1.352 214 L HN 0.610 nan 8.230 nan 0.000 0.421 215 I N 1.797 122.362 120.570 -0.008 0.000 2.499 215 I HA 0.454 4.625 4.170 0.003 0.000 0.288 215 I C -1.709 174.418 176.117 0.017 0.000 1.048 215 I CA -0.686 60.618 61.300 0.008 0.000 1.062 215 I CB 1.967 39.968 38.000 0.002 0.000 1.238 215 I HN 0.474 nan 8.210 nan 0.000 0.426 216 L N 8.159 129.436 121.223 0.089 0.000 2.280 216 L HA 0.653 4.995 4.340 0.003 0.000 0.287 216 L C -1.345 175.595 176.870 0.116 0.000 1.023 216 L CA 0.363 55.279 54.840 0.126 0.000 0.819 216 L CB 0.819 42.993 42.059 0.192 0.000 1.212 216 L HN 0.618 nan 8.230 nan 0.000 0.420 217 D N 2.639 123.129 120.400 0.151 0.000 2.886 217 D HA 0.159 4.801 4.640 0.003 0.000 0.216 217 D C 0.160 176.578 176.300 0.197 0.000 1.256 217 D CA -0.266 53.838 54.000 0.173 0.000 0.844 217 D CB 1.538 42.477 40.800 0.231 0.000 1.669 217 D HN 0.670 nan 8.370 nan 0.000 0.513 218 N N 0.584 119.358 118.700 0.124 0.000 2.550 218 N HA -0.064 4.677 4.740 0.003 0.000 0.186 218 N C -0.328 175.239 175.510 0.096 0.000 1.110 218 N CA 0.008 53.120 53.050 0.104 0.000 0.912 218 N CB 0.282 38.798 38.487 0.048 0.000 0.968 218 N HN 0.006 nan 8.380 nan 0.000 0.448 219 S N 1.504 117.252 115.700 0.080 0.000 2.596 219 S HA 0.339 4.810 4.470 0.003 0.000 0.318 219 S C -2.012 172.457 174.600 -0.219 0.000 1.097 219 S CA -1.050 57.138 58.200 -0.020 0.000 1.080 219 S CB 2.447 65.641 63.200 -0.009 0.000 0.991 219 S HN -0.015 nan 8.310 nan 0.000 0.471 220 P HA -0.004 nan 4.420 nan 0.000 0.223 220 P C 1.339 178.153 177.300 -0.810 0.000 1.151 220 P CA 0.553 63.090 63.100 -0.938 0.000 0.787 220 P CB 0.123 31.616 31.700 -0.344 0.000 0.788 221 A N -0.307 122.293 122.820 -0.367 0.000 1.940 221 A HA -0.219 4.102 4.320 0.003 0.000 0.219 221 A C 2.385 179.862 177.584 -0.178 0.000 1.176 221 A CA 2.184 54.096 52.037 -0.207 0.000 0.631 221 A CB -1.659 17.282 19.000 -0.097 0.000 0.814 221 A HN 0.122 nan 8.150 nan 0.000 0.446 222 S N -1.061 114.524 115.700 -0.193 0.000 2.374 222 S HA -0.203 4.269 4.470 0.003 0.000 0.227 222 S C 1.377 175.979 174.600 0.003 0.000 1.037 222 S CA 1.877 60.033 58.200 -0.074 0.000 1.024 222 S CB -0.502 62.690 63.200 -0.014 0.000 0.861 222 S HN 0.955 nan 8.310 nan 0.000 0.456 223 Y N -1.273 119.059 120.300 0.053 0.000 2.681 223 Y HA 0.552 5.104 4.550 0.002 0.000 0.267 223 Y C 1.126 177.085 175.900 0.099 0.000 1.166 223 Y CA -0.916 57.240 58.100 0.093 0.000 1.209 223 Y CB -0.799 37.711 38.460 0.084 0.000 1.161 223 Y HN 0.078 nan 8.280 nan 0.000 0.534 224 I N -0.111 120.468 120.570 0.015 0.000 2.623 224 I HA -0.290 3.882 4.170 0.003 0.000 0.261 224 I C 0.814 176.861 176.117 -0.117 0.000 1.204 224 I CA 1.594 62.858 61.300 -0.061 0.000 1.444 224 I CB -0.004 37.918 38.000 -0.130 0.000 1.094 224 I HN 0.299 nan 8.210 nan 0.000 0.451 225 F N -0.730 119.162 119.950 -0.096 0.000 2.746 225 F HA 0.134 4.662 4.527 0.002 0.000 0.297 225 F C 0.744 176.176 175.800 -0.612 0.000 1.113 225 F CA 0.294 58.109 58.000 -0.308 0.000 1.367 225 F CB 0.226 39.047 39.000 -0.298 0.000 1.111 225 F HN 0.095 nan 8.300 nan 0.000 0.590 226 H N -0.210 119.011 119.070 0.251 0.000 2.514 226 H HA 0.202 4.760 4.556 0.003 0.000 0.226 226 H C -2.136 173.309 175.328 0.196 0.000 1.421 226 H CA -1.219 54.950 56.048 0.200 0.000 1.394 226 H CB 0.560 30.438 29.762 0.194 0.000 1.701 226 H HN 0.003 nan 8.280 nan 0.000 0.515 227 P HA -0.092 nan 4.420 nan 0.000 0.227 227 P C 1.486 178.849 177.300 0.105 0.000 1.161 227 P CA 0.656 63.902 63.100 0.243 0.000 0.788 227 P CB 0.445 32.286 31.700 0.235 0.000 0.822 228 E N 0.789 121.067 120.200 0.131 0.000 2.396 228 E HA -0.173 4.179 4.350 0.003 0.000 0.200 228 E C 0.437 177.207 176.600 0.283 0.000 1.023 228 E CA 1.126 57.626 56.400 0.166 0.000 0.857 228 E CB -1.093 28.649 29.700 0.070 0.000 0.775 228 E HN 0.296 nan 8.360 nan 0.000 0.525 229 N N 0.355 119.173 118.700 0.197 0.000 2.205 229 N HA 0.215 4.956 4.740 0.003 0.000 0.201 229 N C -0.043 175.418 175.510 -0.081 0.000 1.128 229 N CA 0.426 53.529 53.050 0.089 0.000 0.867 229 N CB 1.023 39.569 38.487 0.099 0.000 0.996 229 N HN 0.259 nan 8.380 nan 0.000 0.503 230 A N 0.250 122.936 122.820 -0.223 0.000 2.332 230 A HA 0.550 4.871 4.320 0.003 0.000 0.258 230 A C -0.276 177.142 177.584 -0.277 0.000 1.087 230 A CA -0.141 51.601 52.037 -0.491 0.000 0.802 230 A CB 0.624 18.887 19.000 -1.227 0.000 1.042 230 A HN 0.017 nan 8.150 nan 0.000 0.489 231 V N 3.641 123.416 119.914 -0.233 0.000 2.445 231 V HA 0.291 4.412 4.120 0.003 0.000 0.283 231 V C -2.341 173.710 176.094 -0.072 0.000 1.014 231 V CA -1.086 61.127 62.300 -0.146 0.000 0.852 231 V CB 1.284 33.008 31.823 -0.165 0.000 1.021 231 V HN 0.849 nan 8.190 nan 0.000 0.435 232 P HA 0.371 nan 4.420 nan 0.000 0.271 232 P C -0.801 176.540 177.300 0.068 0.000 1.244 232 P CA -0.033 63.102 63.100 0.058 0.000 0.793 232 P CB 1.107 32.860 31.700 0.088 0.000 0.984 233 V N -0.151 119.819 119.914 0.093 0.000 3.098 233 V HA 0.171 4.293 4.120 0.003 0.000 0.294 233 V C -1.279 174.860 176.094 0.075 0.000 1.351 233 V CA -0.716 61.625 62.300 0.069 0.000 0.999 233 V CB 2.129 33.982 31.823 0.050 0.000 1.104 233 V HN 0.447 nan 8.190 nan 0.000 0.438 234 Q N 2.220 122.062 119.800 0.070 0.000 2.373 234 Q HA 0.367 4.708 4.340 0.003 0.000 0.255 234 Q C 0.083 176.120 176.000 0.062 0.000 0.980 234 Q CA -0.119 55.730 55.803 0.078 0.000 0.882 234 Q CB 1.128 29.924 28.738 0.098 0.000 1.249 234 Q HN 0.834 nan 8.270 nan 0.000 0.438 235 S N 2.068 117.786 115.700 0.030 0.000 2.555 235 S HA -0.026 4.446 4.470 0.003 0.000 0.293 235 S C -0.783 173.706 174.600 -0.184 0.000 1.248 235 S CA -0.140 57.993 58.200 -0.112 0.000 1.096 235 S CB 0.015 63.144 63.200 -0.118 0.000 0.881 235 S HN 0.418 nan 8.310 nan 0.000 0.498 236 W N 4.112 125.167 121.300 -0.407 0.000 2.449 236 W HA 0.600 5.261 4.660 0.002 0.000 0.331 236 W C -0.515 175.633 176.519 -0.618 0.000 1.119 236 W CA -0.923 56.225 57.345 -0.328 0.000 1.240 236 W CB 0.450 29.820 29.460 -0.149 0.000 1.251 236 W HN 0.653 nan 8.180 nan 0.000 0.576 237 F N 1.305 120.535 119.950 -1.200 0.000 2.421 237 F HA 0.117 4.645 4.527 0.002 0.000 0.270 237 F C 1.376 176.200 175.800 -1.627 0.000 0.894 237 F CA 0.524 57.732 58.000 -1.319 0.000 1.128 237 F CB 0.315 38.787 39.000 -0.881 0.000 1.011 237 F HN 0.321 nan 8.300 nan 0.000 0.788 238 D N -2.006 117.687 120.400 -1.179 0.000 2.520 238 D HA 0.005 4.646 4.640 0.003 0.000 0.386 238 D C -0.476 175.719 176.300 -0.175 0.000 1.267 238 D CA -0.007 53.646 54.000 -0.578 0.000 0.958 238 D CB -1.196 39.439 40.800 -0.276 0.000 1.462 238 D HN 0.107 nan 8.370 nan 0.000 0.438 239 D N 1.570 121.891 120.400 -0.132 0.000 2.402 239 D HA 0.056 4.697 4.640 0.003 0.000 0.235 239 D C 1.092 177.613 176.300 0.369 0.000 1.226 239 D CA -0.182 53.898 54.000 0.133 0.000 0.918 239 D CB 0.584 41.449 40.800 0.109 0.000 1.043 239 D HN -0.103 nan 8.370 nan 0.000 0.506 240 M N 2.830 122.582 119.600 0.254 0.000 2.700 240 M HA 0.025 4.506 4.480 0.003 0.000 0.249 240 M C 1.367 177.754 176.300 0.146 0.000 1.082 240 M CA 0.285 55.714 55.300 0.215 0.000 1.077 240 M CB -0.931 31.747 32.600 0.129 0.000 1.477 240 M HN 0.533 nan 8.290 nan 0.000 0.529 241 A N -0.460 122.457 122.820 0.162 0.000 2.275 241 A HA 0.008 4.330 4.320 0.003 0.000 0.212 241 A C 0.719 178.398 177.584 0.158 0.000 1.201 241 A CA -0.198 51.919 52.037 0.134 0.000 0.843 241 A CB -0.358 18.706 19.000 0.108 0.000 0.873 241 A HN 0.416 nan 8.150 nan 0.000 0.492 242 D N 0.578 121.097 120.400 0.197 0.000 2.382 242 D HA 0.136 4.777 4.640 0.003 0.000 0.245 242 D C 0.320 176.725 176.300 0.175 0.000 1.120 242 D CA 1.069 55.178 54.000 0.182 0.000 0.890 242 D CB 0.933 41.866 40.800 0.222 0.000 1.201 242 D HN 0.169 nan 8.370 nan 0.000 0.433 243 T N 0.333 114.973 114.554 0.144 0.000 3.170 243 T HA 0.095 4.446 4.350 0.003 0.000 0.288 243 T C 1.160 175.879 174.700 0.031 0.000 0.992 243 T CA -0.576 61.602 62.100 0.130 0.000 0.909 243 T CB 0.640 69.539 68.868 0.051 0.000 1.133 243 T HN 0.325 nan 8.240 nan 0.000 0.530 244 E N 1.981 122.201 120.200 0.033 0.000 2.086 244 E HA -0.108 4.243 4.350 0.003 0.000 0.200 244 E C 1.912 178.500 176.600 -0.021 0.000 1.012 244 E CA 1.237 57.640 56.400 0.004 0.000 0.812 244 E CB -0.283 29.417 29.700 -0.000 0.000 0.743 244 E HN 0.564 nan 8.360 nan 0.000 0.453 245 L N 0.081 121.263 121.223 -0.067 0.000 2.056 245 L HA -0.175 4.167 4.340 0.003 0.000 0.207 245 L C 2.637 179.566 176.870 0.098 0.000 1.078 245 L CA 0.358 55.124 54.840 -0.122 0.000 0.749 245 L CB -0.466 41.407 42.059 -0.310 0.000 0.901 245 L HN 0.123 nan 8.230 nan 0.000 0.433 246 L N 0.719 121.926 121.223 -0.027 0.000 1.990 246 L HA -0.253 4.089 4.340 0.003 0.000 0.213 246 L C 2.240 179.088 176.870 -0.035 0.000 1.072 246 L CA 1.836 56.580 54.840 -0.161 0.000 0.755 246 L CB -0.820 40.890 42.059 -0.580 0.000 0.889 246 L HN 0.306 nan 8.230 nan 0.000 0.432 247 N N -0.891 117.795 118.700 -0.023 0.000 2.519 247 N HA -0.133 4.609 4.740 0.003 0.000 0.186 247 N C 1.754 177.315 175.510 0.085 0.000 1.062 247 N CA 1.011 54.072 53.050 0.018 0.000 0.910 247 N CB -0.177 38.315 38.487 0.008 0.000 0.958 247 N HN 0.402 nan 8.380 nan 0.000 0.445 248 L N -0.018 121.316 121.223 0.186 0.000 2.298 248 L HA 0.175 4.516 4.340 0.003 0.000 0.209 248 L C 1.976 179.132 176.870 0.476 0.000 1.084 248 L CA 0.096 55.146 54.840 0.350 0.000 0.816 248 L CB -0.030 42.348 42.059 0.531 0.000 0.967 248 L HN 0.021 nan 8.230 nan 0.000 0.460 249 I N 0.720 121.528 120.570 0.396 0.000 2.113 249 I HA -0.275 3.897 4.170 0.003 0.000 0.242 249 I C -0.371 175.865 176.117 0.197 0.000 1.064 249 I CA 1.928 63.382 61.300 0.256 0.000 1.320 249 I CB -1.679 36.408 38.000 0.144 0.000 1.028 249 I HN 0.251 nan 8.210 nan 0.000 0.406 250 P HA -0.099 nan 4.420 nan 0.000 0.214 250 P C 1.947 179.288 177.300 0.068 0.000 1.162 250 P CA 1.349 64.493 63.100 0.073 0.000 0.874 250 P CB -0.007 31.715 31.700 0.037 0.000 0.784 251 I N -1.705 118.887 120.570 0.038 0.000 2.141 251 I HA -0.351 3.821 4.170 0.003 0.000 0.243 251 I C 2.203 178.272 176.117 -0.081 0.000 1.035 251 I CA 1.920 63.186 61.300 -0.057 0.000 1.302 251 I CB -0.744 37.179 38.000 -0.128 0.000 1.006 251 I HN -0.116 nan 8.210 nan 0.000 0.413 252 F N 0.407 120.416 119.950 0.099 0.000 2.186 252 F HA -0.183 4.346 4.527 0.003 0.000 0.299 252 F C 2.549 178.465 175.800 0.194 0.000 1.090 252 F CA 1.448 59.550 58.000 0.170 0.000 1.307 252 F CB -0.256 38.839 39.000 0.158 0.000 1.019 252 F HN 0.025 nan 8.300 nan 0.000 0.489 253 E N 0.226 120.575 120.200 0.249 0.000 2.058 253 E HA -0.250 4.102 4.350 0.003 0.000 0.194 253 E C 2.089 178.725 176.600 0.061 0.000 0.997 253 E CA 1.628 58.089 56.400 0.103 0.000 0.801 253 E CB -0.122 29.610 29.700 0.053 0.000 0.746 253 E HN 0.424 nan 8.360 nan 0.000 0.450 254 E N 0.056 120.286 120.200 0.050 0.000 2.085 254 E HA -0.212 4.139 4.350 0.003 0.000 0.194 254 E C 2.140 178.758 176.600 0.030 0.000 0.994 254 E CA 0.924 57.337 56.400 0.021 0.000 0.801 254 E CB -0.048 29.653 29.700 0.002 0.000 0.743 254 E HN 0.264 nan 8.360 nan 0.000 0.453 255 L N 0.635 121.899 121.223 0.068 0.000 2.093 255 L HA -0.169 4.172 4.340 0.003 0.000 0.208 255 L C 2.686 179.638 176.870 0.136 0.000 1.085 255 L CA 1.016 55.920 54.840 0.107 0.000 0.755 255 L CB -0.527 41.618 42.059 0.143 0.000 0.904 255 L HN 0.168 nan 8.230 nan 0.000 0.435 256 S N 0.336 116.108 115.700 0.120 0.000 2.409 256 S HA -0.229 4.242 4.470 0.003 0.000 0.237 256 S C 1.739 176.254 174.600 -0.142 0.000 1.060 256 S CA 1.766 59.871 58.200 -0.158 0.000 1.052 256 S CB -0.667 62.327 63.200 -0.344 0.000 0.871 256 S HN 0.496 nan 8.310 nan 0.000 0.465 257 G N -0.018 108.744 108.800 -0.064 0.000 3.277 257 G HA2 0.607 4.568 3.960 0.003 0.000 0.243 257 G HA3 0.607 4.568 3.960 0.003 0.000 0.243 257 G C 0.259 175.144 174.900 -0.024 0.000 1.107 257 G CA 0.199 45.263 45.100 -0.060 0.000 0.771 257 G HN 0.818 nan 8.290 nan 0.000 0.544 258 A N 0.284 123.104 122.820 0.000 0.000 2.425 258 A HA 0.472 4.793 4.320 0.003 0.000 0.242 258 A C 1.010 178.595 177.584 0.001 0.000 1.077 258 A CA -0.008 52.032 52.037 0.005 0.000 0.781 258 A CB 0.461 19.469 19.000 0.013 0.000 1.020 258 A HN 0.232 nan 8.150 nan 0.000 0.494 259 E N -0.137 120.063 120.200 -0.000 0.000 2.481 259 E HA 0.050 4.402 4.350 0.003 0.000 0.198 259 E C -0.776 175.823 176.600 -0.002 0.000 1.027 259 E CA 0.243 56.642 56.400 -0.001 0.000 0.900 259 E CB 0.610 30.311 29.700 0.002 0.000 0.993 259 E HN 0.649 nan 8.360 nan 0.000 0.482 260 D N 0.549 120.946 120.400 -0.005 0.000 2.365 260 D HA -0.004 4.637 4.640 0.003 0.000 0.235 260 D C 1.011 177.282 176.300 -0.049 0.000 1.368 260 D CA -0.228 53.762 54.000 -0.017 0.000 1.001 260 D CB 1.447 42.270 40.800 0.038 0.000 1.364 260 D HN -0.130 nan 8.370 nan 0.000 0.577 261 V N 2.348 122.169 119.914 -0.155 0.000 2.867 261 V HA -0.154 3.968 4.120 0.003 0.000 0.260 261 V C 1.573 177.600 176.094 -0.113 0.000 1.099 261 V CA 1.111 63.317 62.300 -0.158 0.000 1.122 261 V CB -1.398 30.296 31.823 -0.215 0.000 0.708 261 V HN 0.522 nan 8.190 nan 0.000 0.490 262 Y N 1.617 121.927 120.300 0.018 0.000 2.220 262 Y HA -0.105 4.447 4.550 0.003 0.000 0.291 262 Y C 2.925 178.829 175.900 0.007 0.000 1.129 262 Y CA 1.510 59.617 58.100 0.012 0.000 1.161 262 Y CB -0.426 38.046 38.460 0.020 0.000 0.997 262 Y HN 0.263 nan 8.280 nan 0.000 0.522 263 T N -1.196 113.450 114.554 0.153 0.000 2.732 263 T HA -0.152 4.200 4.350 0.003 0.000 0.261 263 T C 2.011 176.742 174.700 0.052 0.000 1.040 263 T CA 1.534 63.686 62.100 0.086 0.000 1.145 263 T CB -0.477 68.430 68.868 0.065 0.000 0.866 263 T HN 0.161 nan 8.240 nan 0.000 0.427 264 S N 1.189 116.909 115.700 0.034 0.000 2.442 264 S HA 0.091 4.562 4.470 0.003 0.000 0.236 264 S C 1.918 176.521 174.600 0.005 0.000 1.007 264 S CA 0.526 58.734 58.200 0.014 0.000 0.965 264 S CB -0.416 62.789 63.200 0.008 0.000 0.773 264 S HN 0.282 nan 8.310 nan 0.000 0.504 265 L N 0.652 121.883 121.223 0.013 0.000 2.109 265 L HA 0.016 4.357 4.340 0.003 0.000 0.207 265 L C 2.589 179.463 176.870 0.008 0.000 1.086 265 L CA 1.006 55.845 54.840 -0.001 0.000 0.760 265 L CB -0.702 41.364 42.059 0.011 0.000 0.910 265 L HN 0.395 nan 8.230 nan 0.000 0.437 266 G N -1.090 107.727 108.800 0.028 0.000 2.404 266 G HA2 -0.231 3.731 3.960 0.003 0.000 0.215 266 G HA3 -0.231 3.731 3.960 0.003 0.000 0.215 266 G C 1.404 176.309 174.900 0.010 0.000 1.174 266 G CA 0.303 45.415 45.100 0.020 0.000 0.780 266 G HN 0.371 nan 8.290 nan 0.000 0.537 267 Q N -0.288 119.518 119.800 0.010 0.000 2.077 267 Q HA -0.058 4.283 4.340 0.003 0.000 0.206 267 Q C 1.628 177.626 176.000 -0.003 0.000 0.989 267 Q CA 0.366 56.171 55.803 0.004 0.000 0.853 267 Q CB -0.453 28.289 28.738 0.006 0.000 0.907 267 Q HN 0.426 nan 8.270 nan 0.000 0.418 268 L N 0.000 121.217 121.223 -0.009 0.000 2.949 268 L HA 0.000 4.342 4.340 0.003 0.000 0.249 268 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 268 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502