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 3onm_1_B DATA FIRST_RESID 100 DATA SEQUENCE SLIIGASDDT ADTLLPFLLN RVATLYPXLA IDVRVKRSPF IADMLSSGEV DATA SEQUENCE DLAITTAKVD SHPHVILRTS PTLWYCSVDY QFQPGEPVPL VVMDEPSLYR DATA SEQUENCE EMAIEHLTQA GVPWRIAYVA SSLSAIRAAV RAGLGVTARP IEMMSPDLRV DATA SEQUENCE LGETEGLPGL PETRYVLCKD KQCDNELALA I 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.601 174.600 0.001 0.000 1.055 100 S CA 0.000 58.200 58.200 0.001 0.000 1.107 100 S CB 0.000 63.201 63.200 0.001 0.000 0.593 101 L N 2.617 123.841 121.223 0.001 0.000 2.346 101 L HA 0.823 5.163 4.340 0.000 0.000 0.274 101 L C -1.374 175.497 176.870 0.001 0.000 1.007 101 L CA -0.853 53.987 54.840 0.001 0.000 0.818 101 L CB 1.764 43.824 42.059 0.002 0.000 1.284 101 L HN 0.363 nan 8.230 nan 0.000 0.424 102 I N 5.093 125.664 120.570 0.001 0.000 2.404 102 I HA 0.458 4.628 4.170 0.000 0.000 0.293 102 I C -0.558 175.559 176.117 -0.000 0.000 0.992 102 I CA -0.330 60.970 61.300 0.000 0.000 1.149 102 I CB 1.432 39.432 38.000 -0.000 0.000 1.315 102 I HN 0.398 nan 8.210 nan 0.000 0.446 103 I N 4.026 124.596 120.570 0.001 0.000 2.603 103 I HA 0.609 4.779 4.170 0.000 0.000 0.300 103 I C 0.425 176.544 176.117 0.003 0.000 1.017 103 I CA -0.650 60.651 61.300 0.001 0.000 1.098 103 I CB 2.142 40.145 38.000 0.006 0.000 1.279 103 I HN 0.647 nan 8.210 nan 0.000 0.437 104 G N 3.041 111.841 108.800 0.000 0.000 2.388 104 G HA2 0.769 4.729 3.960 0.000 0.000 0.330 104 G HA3 0.769 4.729 3.960 0.000 0.000 0.330 104 G C -1.285 173.623 174.900 0.014 0.000 1.142 104 G CA -0.499 44.604 45.100 0.006 0.000 0.908 104 G HN 0.784 nan 8.290 nan 0.000 0.473 105 A N 1.343 124.178 122.820 0.025 0.000 2.427 105 A HA 0.732 5.053 4.320 0.000 0.000 0.298 105 A C 0.262 177.871 177.584 0.043 0.000 1.036 105 A CA -0.356 51.703 52.037 0.037 0.000 0.701 105 A CB 1.225 20.251 19.000 0.043 0.000 1.250 105 A HN 1.780 nan 8.150 nan 0.000 0.412 106 S N 2.047 117.772 115.700 0.041 0.000 2.552 106 S HA 0.092 4.562 4.470 0.000 0.000 0.289 106 S C 0.907 175.546 174.600 0.064 0.000 1.304 106 S CA 0.362 58.583 58.200 0.036 0.000 1.063 106 S CB 0.536 63.737 63.200 0.002 0.000 0.848 106 S HN 0.823 nan 8.310 nan 0.000 0.499 107 D N 2.790 123.227 120.400 0.061 0.000 2.149 107 D HA -0.299 4.342 4.640 0.000 0.000 0.194 107 D C 1.153 177.507 176.300 0.090 0.000 1.001 107 D CA 1.848 55.889 54.000 0.069 0.000 0.849 107 D CB -0.703 40.137 40.800 0.066 0.000 0.939 107 D HN 0.777 nan 8.370 nan 0.000 0.449 108 D N 0.723 121.194 120.400 0.118 0.000 2.178 108 D HA -0.149 4.491 4.640 0.000 0.000 0.201 108 D C 1.801 178.226 176.300 0.207 0.000 0.980 108 D CA 1.479 55.576 54.000 0.161 0.000 0.842 108 D CB -0.970 39.969 40.800 0.232 0.000 0.948 108 D HN 0.245 nan 8.370 nan 0.000 0.472 109 T N 0.325 115.005 114.554 0.210 0.000 2.809 109 T HA 0.096 4.446 4.350 0.000 0.000 0.260 109 T C 2.171 176.942 174.700 0.119 0.000 1.039 109 T CA 1.552 63.786 62.100 0.224 0.000 1.141 109 T CB -0.475 68.523 68.868 0.217 0.000 0.869 109 T HN 0.363 nan 8.240 nan 0.000 0.437 110 A N 1.973 124.847 122.820 0.089 0.000 1.940 110 A HA -0.152 4.168 4.320 0.000 0.000 0.219 110 A C 1.920 179.530 177.584 0.045 0.000 1.176 110 A CA 1.665 53.734 52.037 0.053 0.000 0.631 110 A CB -0.506 18.520 19.000 0.043 0.000 0.814 110 A HN 0.331 nan 8.150 nan 0.000 0.446 111 D N -1.514 118.921 120.400 0.059 0.000 2.349 111 D HA 0.031 4.671 4.640 0.000 0.000 0.215 111 D C 1.673 178.003 176.300 0.050 0.000 1.016 111 D CA 1.476 55.502 54.000 0.043 0.000 0.870 111 D CB 0.280 41.106 40.800 0.043 0.000 0.917 111 D HN 0.688 nan 8.370 nan 0.000 0.524 112 T N -1.860 112.738 114.554 0.073 0.000 3.212 112 T HA 0.026 4.377 4.350 0.000 0.000 0.157 112 T C 1.669 176.466 174.700 0.161 0.000 0.908 112 T CA -0.008 62.152 62.100 0.099 0.000 0.954 112 T CB -0.431 68.477 68.868 0.067 0.000 1.709 112 T HN -0.026 nan 8.240 nan 0.000 0.335 113 L N 1.025 122.305 121.223 0.096 0.000 2.217 113 L HA 0.391 4.731 4.340 0.000 0.000 0.211 113 L C 2.365 179.321 176.870 0.144 0.000 1.107 113 L CA 1.036 55.942 54.840 0.110 0.000 0.783 113 L CB -1.320 40.669 42.059 -0.117 0.000 0.919 113 L HN 0.406 nan 8.230 nan 0.000 0.442 114 L N 0.291 121.557 121.223 0.073 0.000 1.970 114 L HA -0.092 4.248 4.340 0.000 0.000 0.212 114 L C 0.055 176.930 176.870 0.009 0.000 1.071 114 L CA 2.078 56.941 54.840 0.038 0.000 0.751 114 L CB -1.474 40.602 42.059 0.029 0.000 0.889 114 L HN 0.314 nan 8.230 nan 0.000 0.432 115 P HA -0.180 nan 4.420 nan 0.000 0.218 115 P C 1.378 178.573 177.300 -0.175 0.000 1.146 115 P CA 1.522 64.529 63.100 -0.156 0.000 0.813 115 P CB -0.081 31.452 31.700 -0.279 0.000 0.778 116 F N -1.270 118.663 119.950 -0.028 0.000 2.163 116 F HA -0.065 4.462 4.527 0.001 0.000 0.297 116 F C 2.210 177.991 175.800 -0.032 0.000 1.094 116 F CA 0.901 58.882 58.000 -0.031 0.000 1.290 116 F CB -1.327 37.648 39.000 -0.041 0.000 1.017 116 F HN -0.171 nan 8.300 nan 0.000 0.483 117 L N -0.241 121.076 121.223 0.157 0.000 2.093 117 L HA -0.134 4.206 4.340 0.000 0.000 0.208 117 L C 1.919 178.813 176.870 0.040 0.000 1.085 117 L CA 1.688 56.571 54.840 0.072 0.000 0.755 117 L CB -0.533 41.550 42.059 0.039 0.000 0.904 117 L HN 0.107 nan 8.230 nan 0.000 0.435 118 L N -1.012 120.223 121.223 0.021 0.000 2.270 118 L HA -0.085 4.255 4.340 0.000 0.000 0.210 118 L C 2.177 179.047 176.870 -0.001 0.000 1.104 118 L CA 0.721 55.563 54.840 0.003 0.000 0.804 118 L CB -0.647 41.405 42.059 -0.012 0.000 0.937 118 L HN 0.347 nan 8.230 nan 0.000 0.450 119 N N 1.117 119.815 118.700 -0.003 0.000 2.104 119 N HA -0.255 4.485 4.740 0.000 0.000 0.190 119 N C 1.919 177.438 175.510 0.015 0.000 1.024 119 N CA 1.491 54.540 53.050 -0.003 0.000 0.853 119 N CB -0.039 38.445 38.487 -0.004 0.000 1.008 119 N HN 0.120 nan 8.380 nan 0.000 0.424 120 R N 0.437 120.955 120.500 0.030 0.000 2.083 120 R HA -0.038 4.302 4.340 0.000 0.000 0.237 120 R C 1.551 177.860 176.300 0.014 0.000 1.137 120 R CA 1.893 58.007 56.100 0.024 0.000 0.951 120 R CB -1.042 29.275 30.300 0.028 0.000 0.851 120 R HN 0.146 nan 8.270 nan 0.000 0.434 121 V N 0.932 120.853 119.914 0.011 0.000 3.305 121 V HA 0.073 4.193 4.120 0.000 0.000 0.269 121 V C 2.071 178.166 176.094 0.003 0.000 1.157 121 V CA 1.178 63.483 62.300 0.007 0.000 1.157 121 V CB -0.853 30.974 31.823 0.007 0.000 0.772 121 V HN 0.510 nan 8.190 nan 0.000 0.498 122 A N 0.992 123.812 122.820 0.001 0.000 2.208 122 A HA -0.019 4.302 4.320 0.000 0.000 0.209 122 A C 2.357 179.941 177.584 -0.001 0.000 1.161 122 A CA 1.264 53.299 52.037 -0.003 0.000 0.782 122 A CB -0.533 18.462 19.000 -0.008 0.000 0.816 122 A HN 0.609 nan 8.150 nan 0.000 0.477 123 T N -2.319 112.237 114.554 0.003 0.000 2.896 123 T HA 0.043 4.393 4.350 0.000 0.000 0.263 123 T C 0.809 175.510 174.700 0.002 0.000 1.050 123 T CA 0.442 62.544 62.100 0.003 0.000 1.140 123 T CB -0.528 68.343 68.868 0.005 0.000 0.877 123 T HN 0.217 nan 8.240 nan 0.000 0.457 124 L N 3.407 124.632 121.223 0.003 0.000 2.623 124 L HA 0.307 4.648 4.340 0.000 0.000 0.281 124 L C 0.443 177.314 176.870 0.001 0.000 1.150 124 L CA -1.050 53.791 54.840 0.002 0.000 0.965 124 L CB -1.830 40.231 42.059 0.003 0.000 1.303 124 L HN 0.503 nan 8.230 nan 0.000 0.467 125 Y N 5.366 125.666 120.300 0.000 0.000 2.683 125 Y HA 0.348 4.898 4.550 0.000 0.000 0.340 125 Y C -1.681 174.218 175.900 -0.001 0.000 1.245 125 Y CA -1.160 56.939 58.100 -0.001 0.000 1.485 125 Y CB -1.313 37.147 38.460 -0.001 0.000 1.328 125 Y HN 0.725 nan 8.280 nan 0.000 0.603 129 A N 1.582 124.400 122.820 -0.003 0.000 2.473 129 A HA 0.830 5.151 4.320 0.000 0.000 0.282 129 A C 0.524 178.105 177.584 -0.004 0.000 1.163 129 A CA 0.679 52.713 52.037 -0.005 0.000 0.827 129 A CB -0.850 18.146 19.000 -0.005 0.000 1.098 129 A HN 2.685 nan 8.150 nan 0.000 0.515 130 I N 1.551 122.118 120.570 -0.005 0.000 2.472 130 I HA 0.553 4.723 4.170 0.000 0.000 0.290 130 I C -0.047 176.067 176.117 -0.005 0.000 1.016 130 I CA -0.710 60.587 61.300 -0.004 0.000 1.348 130 I CB 1.019 39.017 38.000 -0.003 0.000 1.417 130 I HN 0.735 nan 8.210 nan 0.000 0.521 131 D N 3.894 124.292 120.400 -0.003 0.000 2.425 131 D HA 0.599 5.239 4.640 0.000 0.000 0.240 131 D C -0.868 175.432 176.300 -0.001 0.000 1.080 131 D CA -0.099 53.899 54.000 -0.003 0.000 0.836 131 D CB 1.759 42.558 40.800 -0.002 0.000 1.125 131 D HN 0.386 nan 8.370 nan 0.000 0.525 132 V N 4.870 124.783 119.914 -0.001 0.000 2.383 132 V HA 0.432 4.552 4.120 0.000 0.000 0.275 132 V C 0.436 176.533 176.094 0.006 0.000 1.036 132 V CA -0.579 61.722 62.300 0.003 0.000 0.889 132 V CB 1.176 32.999 31.823 0.001 0.000 0.985 132 V HN 0.371 nan 8.190 nan 0.000 0.459 133 R N 3.604 124.110 120.500 0.009 0.000 2.360 133 R HA 0.680 5.020 4.340 0.000 0.000 0.318 133 R C -1.328 174.985 176.300 0.021 0.000 0.950 133 R CA -0.325 55.782 56.100 0.012 0.000 0.837 133 R CB 1.734 32.039 30.300 0.008 0.000 1.165 133 R HN 0.589 nan 8.270 nan 0.000 0.458 134 V N 4.446 124.376 119.914 0.025 0.000 2.483 134 V HA 0.525 4.645 4.120 0.000 0.000 0.295 134 V C -0.137 175.988 176.094 0.052 0.000 1.035 134 V CA -0.587 61.736 62.300 0.038 0.000 0.896 134 V CB 1.808 33.653 31.823 0.036 0.000 0.986 134 V HN 0.745 nan 8.190 nan 0.000 0.447 135 K N 2.501 122.945 120.400 0.073 0.000 2.522 135 K HA 0.569 4.889 4.320 0.000 0.000 0.275 135 K C -0.808 175.863 176.600 0.119 0.000 1.006 135 K CA -1.161 55.200 56.287 0.122 0.000 0.890 135 K CB 2.550 35.153 32.500 0.173 0.000 1.475 135 K HN 0.520 nan 8.250 nan 0.000 0.441 136 R N 0.540 121.138 120.500 0.162 0.000 2.698 136 R HA -0.034 4.306 4.340 0.000 0.000 0.266 136 R C 1.208 177.446 176.300 -0.103 0.000 1.026 136 R CA 0.423 56.539 56.100 0.026 0.000 1.102 136 R CB 0.191 30.487 30.300 -0.006 0.000 0.978 136 R HN 0.808 nan 8.270 nan 0.000 0.436 137 S N 2.490 118.093 115.700 -0.162 0.000 2.420 137 S HA -0.091 4.379 4.470 0.000 0.000 0.237 137 S C -0.919 173.521 174.600 -0.267 0.000 1.023 137 S CA 0.731 58.821 58.200 -0.184 0.000 0.991 137 S CB -0.715 62.366 63.200 -0.199 0.000 0.792 137 S HN 0.601 nan 8.310 nan 0.000 0.488 138 P HA 0.143 nan 4.420 nan 0.000 0.245 138 P C 0.084 177.156 177.300 -0.379 0.000 1.212 138 P CA 0.517 63.316 63.100 -0.502 0.000 0.774 138 P CB -0.261 31.034 31.700 -0.676 0.000 0.999 139 F N -1.986 117.941 119.950 -0.039 0.000 2.706 139 F HA 0.234 4.762 4.527 0.001 0.000 0.308 139 F C 1.941 177.725 175.800 -0.028 0.000 1.095 139 F CA -0.558 57.426 58.000 -0.027 0.000 1.244 139 F CB -0.816 38.171 39.000 -0.022 0.000 1.063 139 F HN -0.251 nan 8.300 nan 0.000 0.582 140 I N 0.677 121.300 120.570 0.088 0.000 2.252 140 I HA -0.180 3.990 4.170 0.000 0.000 0.245 140 I C 2.555 178.672 176.117 0.001 0.000 1.102 140 I CA 1.320 62.642 61.300 0.035 0.000 1.385 140 I CB -0.712 37.283 38.000 -0.008 0.000 1.064 140 I HN 0.071 nan 8.210 nan 0.000 0.414 141 A N -0.217 122.600 122.820 -0.004 0.000 1.972 141 A HA -0.218 4.102 4.320 0.000 0.000 0.219 141 A C 1.942 179.547 177.584 0.035 0.000 1.169 141 A CA 1.950 53.975 52.037 -0.020 0.000 0.635 141 A CB -0.663 18.364 19.000 0.045 0.000 0.810 141 A HN 0.352 nan 8.150 nan 0.000 0.446 142 D N -0.482 119.962 120.400 0.073 0.000 2.264 142 D HA -0.077 4.563 4.640 0.000 0.000 0.208 142 D C 1.849 178.180 176.300 0.050 0.000 0.966 142 D CA 1.016 55.065 54.000 0.081 0.000 0.864 142 D CB -0.292 40.561 40.800 0.087 0.000 0.933 142 D HN 0.522 nan 8.370 nan 0.000 0.499 143 M N -0.529 119.089 119.600 0.028 0.000 2.394 143 M HA -0.013 4.467 4.480 0.000 0.000 0.264 143 M C 1.892 178.186 176.300 -0.009 0.000 1.073 143 M CA 0.689 55.994 55.300 0.010 0.000 1.111 143 M CB 0.153 32.758 32.600 0.008 0.000 1.401 143 M HN -0.001 nan 8.290 nan 0.000 0.448 144 L N -1.119 120.075 121.223 -0.047 0.000 2.209 144 L HA -0.059 4.281 4.340 0.000 0.000 0.207 144 L C 2.463 179.366 176.870 0.054 0.000 1.094 144 L CA 0.598 55.396 54.840 -0.071 0.000 0.790 144 L CB -0.235 41.619 42.059 -0.342 0.000 0.932 144 L HN 0.211 nan 8.230 nan 0.000 0.447 145 S N -0.079 115.690 115.700 0.115 0.000 2.355 145 S HA -0.148 4.322 4.470 0.000 0.000 0.222 145 S C 1.960 176.608 174.600 0.080 0.000 1.031 145 S CA 1.596 59.889 58.200 0.155 0.000 0.993 145 S CB -0.192 63.098 63.200 0.150 0.000 0.859 145 S HN 0.555 nan 8.310 nan 0.000 0.453 146 S N 0.610 116.342 115.700 0.052 0.000 2.603 146 S HA 0.278 4.748 4.470 0.000 0.000 0.229 146 S C 1.522 176.138 174.600 0.026 0.000 0.972 146 S CA 0.649 58.868 58.200 0.032 0.000 0.935 146 S CB -0.414 62.798 63.200 0.020 0.000 0.769 146 S HN 0.798 nan 8.310 nan 0.000 0.536 147 G N 1.394 110.212 108.800 0.030 0.000 2.162 147 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 147 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 147 G C 0.552 175.459 174.900 0.012 0.000 0.976 147 G CA 0.543 45.657 45.100 0.023 0.000 0.655 147 G HN 0.598 nan 8.290 nan 0.000 0.533 148 E N -0.173 120.032 120.200 0.009 0.000 2.106 148 E HA 0.117 4.467 4.350 0.000 0.000 0.192 148 E C 1.440 178.040 176.600 0.000 0.000 0.984 148 E CA 1.477 57.879 56.400 0.004 0.000 0.806 148 E CB -0.023 29.678 29.700 0.002 0.000 0.750 148 E HN 1.092 nan 8.360 nan 0.000 0.458 149 V N -1.838 118.074 119.914 -0.004 0.000 2.960 149 V HA 0.290 4.410 4.120 0.000 0.000 0.315 149 V C 0.082 176.170 176.094 -0.010 0.000 1.087 149 V CA -0.746 61.549 62.300 -0.008 0.000 0.982 149 V CB 1.958 33.773 31.823 -0.013 0.000 1.039 149 V HN -0.038 nan 8.190 nan 0.000 0.437 150 D N 1.515 121.911 120.400 -0.007 0.000 2.277 150 D HA 0.267 4.907 4.640 0.000 0.000 0.209 150 D C 0.299 176.593 176.300 -0.010 0.000 0.970 150 D CA 0.984 54.983 54.000 -0.003 0.000 0.874 150 D CB 0.877 41.679 40.800 0.003 0.000 0.982 150 D HN 0.433 nan 8.370 nan 0.000 0.504 151 L N -0.025 121.190 121.223 -0.014 0.000 2.393 151 L HA 0.686 5.026 4.340 0.000 0.000 0.260 151 L C -0.929 175.927 176.870 -0.024 0.000 1.002 151 L CA -0.911 53.919 54.840 -0.016 0.000 0.818 151 L CB 2.541 44.600 42.059 -0.000 0.000 1.369 151 L HN -0.163 nan 8.230 nan 0.000 0.412 152 A N 2.201 125.003 122.820 -0.031 0.000 2.556 152 A HA 0.922 5.243 4.320 0.000 0.000 0.294 152 A C -1.397 176.184 177.584 -0.005 0.000 1.091 152 A CA -0.440 51.581 52.037 -0.027 0.000 0.704 152 A CB 1.721 20.684 19.000 -0.062 0.000 1.300 152 A HN 0.580 nan 8.150 nan 0.000 0.406 153 I N 0.717 121.295 120.570 0.013 0.000 2.533 153 I HA 0.635 4.805 4.170 0.000 0.000 0.290 153 I C -0.127 176.011 176.117 0.034 0.000 1.056 153 I CA -0.275 61.050 61.300 0.042 0.000 1.057 153 I CB 2.509 40.555 38.000 0.078 0.000 1.240 153 I HN 0.690 nan 8.210 nan 0.000 0.423 154 T N 1.421 115.983 114.554 0.013 0.000 2.843 154 T HA 0.358 4.709 4.350 0.000 0.000 0.302 154 T C 0.522 175.167 174.700 -0.091 0.000 1.232 154 T CA -0.160 61.918 62.100 -0.035 0.000 1.009 154 T CB 1.652 70.476 68.868 -0.073 0.000 1.254 154 T HN 0.715 nan 8.240 nan 0.000 0.504 155 T N 0.118 114.571 114.554 -0.168 0.000 3.040 155 T HA 0.541 4.891 4.350 0.000 0.000 0.250 155 T C 1.011 175.569 174.700 -0.237 0.000 1.058 155 T CA 0.270 62.206 62.100 -0.274 0.000 0.988 155 T CB -0.081 68.576 68.868 -0.352 0.000 0.993 155 T HN 0.830 nan 8.240 nan 0.000 0.519 156 A N 2.591 125.287 122.820 -0.208 0.000 2.466 156 A HA 0.412 4.733 4.320 0.000 0.000 0.238 156 A C 0.451 177.933 177.584 -0.170 0.000 1.074 156 A CA -0.508 51.410 52.037 -0.197 0.000 0.774 156 A CB 0.259 19.146 19.000 -0.188 0.000 1.015 156 A HN 0.307 nan 8.150 nan 0.000 0.498 157 K N 1.055 121.363 120.400 -0.153 0.000 2.401 157 K HA 0.191 4.511 4.320 0.000 0.000 0.278 157 K C -0.085 176.411 176.600 -0.174 0.000 1.018 157 K CA -0.147 56.055 56.287 -0.142 0.000 0.981 157 K CB 0.725 33.166 32.500 -0.099 0.000 0.933 157 K HN 0.578 nan 8.250 nan 0.000 0.477 158 V N 1.235 120.978 119.914 -0.284 0.000 2.383 158 V HA 0.175 4.295 4.120 0.000 0.000 0.275 158 V C 1.123 177.117 176.094 -0.166 0.000 1.036 158 V CA 0.836 62.965 62.300 -0.285 0.000 0.889 158 V CB 0.453 32.007 31.823 -0.448 0.000 0.985 158 V HN 0.853 nan 8.190 nan 0.000 0.459 159 D N 4.227 124.591 120.400 -0.061 0.000 2.085 159 D HA -0.014 4.626 4.640 0.000 0.000 0.199 159 D C 1.302 177.610 176.300 0.013 0.000 0.981 159 D CA 1.393 55.382 54.000 -0.017 0.000 0.834 159 D CB 0.019 40.811 40.800 -0.014 0.000 0.992 159 D HN 1.055 nan 8.370 nan 0.000 0.457 160 S N -0.546 115.160 115.700 0.010 0.000 2.440 160 S HA 0.475 4.945 4.470 0.000 0.000 0.142 160 S C -1.691 172.837 174.600 -0.121 0.000 1.578 160 S CA -0.414 57.772 58.200 -0.025 0.000 1.260 160 S CB -0.329 62.829 63.200 -0.071 0.000 1.407 160 S HN 0.557 nan 8.310 nan 0.000 0.392 161 H N 0.886 120.006 119.070 0.084 0.000 3.012 161 H HA 0.470 5.026 4.556 0.000 0.000 0.367 161 H C -2.836 172.631 175.328 0.232 0.000 1.211 161 H CA -1.407 54.705 56.048 0.107 0.000 1.139 161 H CB 1.906 31.707 29.762 0.066 0.000 1.838 161 H HN 0.252 nan 8.280 nan 0.000 0.550 162 P HA 0.107 nan 4.420 nan 0.000 0.271 162 P C -1.097 176.345 177.300 0.236 0.000 1.220 162 P CA 0.223 63.426 63.100 0.173 0.000 0.768 162 P CB 0.439 32.191 31.700 0.086 0.000 0.848 163 H N 0.836 119.938 119.070 0.054 0.000 2.961 163 H HA 0.636 5.192 4.556 0.000 0.000 0.371 163 H C -0.931 174.415 175.328 0.031 0.000 1.190 163 H CA -1.281 54.791 56.048 0.040 0.000 1.138 163 H CB 1.079 30.864 29.762 0.039 0.000 1.816 163 H HN 0.217 nan 8.280 nan 0.000 0.551 164 V N -0.232 119.738 119.914 0.094 0.000 2.815 164 V HA 0.553 4.674 4.120 0.000 0.000 0.314 164 V C 0.102 176.253 176.094 0.095 0.000 1.064 164 V CA -1.164 61.161 62.300 0.043 0.000 0.952 164 V CB 1.727 33.563 31.823 0.022 0.000 1.020 164 V HN 0.688 nan 8.190 nan 0.000 0.439 165 I N 3.537 124.153 120.570 0.077 0.000 2.396 165 I HA 0.209 4.380 4.170 0.000 0.000 0.289 165 I C 1.118 177.281 176.117 0.076 0.000 1.056 165 I CA -0.086 61.269 61.300 0.092 0.000 1.365 165 I CB 1.205 39.252 38.000 0.079 0.000 1.407 165 I HN 0.675 nan 8.210 nan 0.000 0.509 166 L N 6.470 127.750 121.223 0.095 0.000 2.162 166 L HA 0.099 4.440 4.340 0.000 0.000 0.205 166 L C 0.829 177.730 176.870 0.052 0.000 1.086 166 L CA 0.746 55.627 54.840 0.067 0.000 0.778 166 L CB -0.250 41.850 42.059 0.067 0.000 0.928 166 L HN 0.690 nan 8.230 nan 0.000 0.446 167 R N -2.079 118.479 120.500 0.097 0.000 2.709 167 R HA 0.381 4.721 4.340 0.000 0.000 0.270 167 R C -1.435 174.958 176.300 0.155 0.000 1.038 167 R CA -0.709 55.441 56.100 0.084 0.000 0.872 167 R CB 0.905 31.212 30.300 0.011 0.000 1.259 167 R HN -0.339 nan 8.270 nan 0.000 0.473 168 T N 1.486 116.105 114.554 0.109 0.000 2.912 168 T HA 0.381 4.731 4.350 0.000 0.000 0.326 168 T C -0.720 174.037 174.700 0.096 0.000 1.080 168 T CA -0.611 61.553 62.100 0.106 0.000 1.000 168 T CB 1.294 70.197 68.868 0.058 0.000 1.008 168 T HN 0.498 nan 8.240 nan 0.000 0.473 169 S N 4.868 120.657 115.700 0.147 0.000 2.541 169 S HA 0.521 4.991 4.470 0.000 0.000 0.283 169 S C -2.317 172.316 174.600 0.055 0.000 1.196 169 S CA -1.321 56.950 58.200 0.118 0.000 1.062 169 S CB 1.017 64.355 63.200 0.231 0.000 1.009 169 S HN 0.391 nan 8.310 nan 0.000 0.502 170 P HA 0.199 nan 4.420 nan 0.000 0.269 170 P C -0.760 176.504 177.300 -0.060 0.000 1.215 170 P CA -0.140 62.941 63.100 -0.031 0.000 0.780 170 P CB 0.374 32.049 31.700 -0.043 0.000 0.898 171 T N 3.007 117.486 114.554 -0.124 0.000 2.823 171 T HA 0.664 5.014 4.350 0.000 0.000 0.279 171 T C -0.257 174.238 174.700 -0.342 0.000 0.998 171 T CA -0.442 61.534 62.100 -0.205 0.000 0.994 171 T CB 0.345 69.097 68.868 -0.193 0.000 0.960 171 T HN 0.147 nan 8.240 nan 0.000 0.448 172 L N 1.420 122.353 121.223 -0.483 0.000 2.393 172 L HA 0.568 4.909 4.340 0.000 0.000 0.260 172 L C -1.210 175.192 176.870 -0.780 0.000 1.002 172 L CA -1.159 53.302 54.840 -0.632 0.000 0.818 172 L CB 2.247 43.856 42.059 -0.750 0.000 1.369 172 L HN 0.676 nan 8.230 nan 0.000 0.412 173 W N 1.228 122.299 121.300 -0.382 0.000 2.345 173 W HA 0.436 5.097 4.660 0.001 0.000 0.308 173 W C -0.719 175.627 176.519 -0.288 0.000 1.273 173 W CA 0.019 57.214 57.345 -0.249 0.000 1.243 173 W CB 0.166 29.541 29.460 -0.142 0.000 1.260 173 W HN 0.190 nan 8.180 nan 0.000 0.509 174 Y N 3.174 123.562 120.300 0.147 0.000 2.429 174 Y HA 0.554 5.104 4.550 0.001 0.000 0.342 174 Y C 0.672 176.605 175.900 0.055 0.000 1.004 174 Y CA -1.495 56.645 58.100 0.066 0.000 1.075 174 Y CB 1.307 39.766 38.460 -0.003 0.000 1.214 174 Y HN 0.560 nan 8.280 nan 0.000 0.455 175 C N -0.725 118.705 119.300 0.217 0.000 3.259 175 C HA 0.884 5.344 4.460 0.000 0.000 0.328 175 C C 0.182 175.231 174.990 0.098 0.000 1.425 175 C CA -1.013 58.048 59.018 0.072 0.000 1.465 175 C CB 1.026 28.800 27.740 0.058 0.000 1.890 175 C HN 0.949 nan 8.230 nan 0.000 0.450 176 S N 0.416 116.161 115.700 0.074 0.000 2.600 176 S HA 0.296 4.766 4.470 0.000 0.000 0.265 176 S C 0.910 175.595 174.600 0.141 0.000 1.325 176 S CA 0.115 58.372 58.200 0.095 0.000 1.002 176 S CB 0.718 63.969 63.200 0.085 0.000 0.921 176 S HN 1.170 nan 8.310 nan 0.000 0.554 177 V N 0.992 120.964 119.914 0.097 0.000 2.380 177 V HA -0.161 3.959 4.120 0.000 0.000 0.251 177 V C 1.671 177.826 176.094 0.101 0.000 1.063 177 V CA 2.320 64.672 62.300 0.088 0.000 1.055 177 V CB -0.691 31.166 31.823 0.056 0.000 0.657 177 V HN 0.878 nan 8.190 nan 0.000 0.455 178 D N -2.549 117.919 120.400 0.114 0.000 2.369 178 D HA 0.072 4.713 4.640 0.000 0.000 0.211 178 D C 0.383 176.755 176.300 0.120 0.000 1.077 178 D CA -0.203 53.854 54.000 0.096 0.000 0.842 178 D CB 0.239 41.082 40.800 0.071 0.000 0.947 178 D HN 0.506 nan 8.370 nan 0.000 0.509 179 Y N 2.561 122.893 120.300 0.054 0.000 2.526 179 Y HA 0.041 4.592 4.550 0.001 0.000 0.330 179 Y C 0.153 176.103 175.900 0.084 0.000 1.156 179 Y CA 0.080 58.220 58.100 0.067 0.000 1.419 179 Y CB 0.493 39.005 38.460 0.087 0.000 1.250 179 Y HN -0.246 nan 8.280 nan 0.000 0.540 180 Q N 7.582 126.979 119.800 -0.672 0.000 2.398 180 Q HA 0.134 4.475 4.340 0.000 0.000 0.251 180 Q C -1.114 174.488 176.000 -0.662 0.000 0.999 180 Q CA -0.581 54.947 55.803 -0.458 0.000 0.874 180 Q CB 0.914 29.491 28.738 -0.269 0.000 1.215 180 Q HN 0.736 nan 8.270 nan 0.000 0.470 181 F N 3.227 122.942 119.950 -0.392 0.000 2.543 181 F HA 0.005 4.532 4.527 -0.001 0.000 0.375 181 F C 0.334 176.058 175.800 -0.127 0.000 1.075 181 F CA 0.205 58.107 58.000 -0.164 0.000 1.225 181 F CB 0.693 39.707 39.000 0.023 0.000 1.099 181 F HN 0.254 nan 8.300 nan 0.000 0.561 182 Q N 8.482 127.844 119.800 -0.729 0.000 2.390 182 Q HA 0.195 4.535 4.340 0.000 0.000 0.249 182 Q C -1.819 173.801 176.000 -0.633 0.000 0.996 182 Q CA -1.743 53.770 55.803 -0.483 0.000 0.899 182 Q CB 1.293 29.831 28.738 -0.334 0.000 1.216 182 Q HN 0.485 nan 8.270 nan 0.000 0.465 183 P HA -0.093 nan 4.420 nan 0.000 0.221 183 P C 1.269 178.563 177.300 -0.011 0.000 1.150 183 P CA 0.864 64.030 63.100 0.110 0.000 0.800 183 P CB 0.340 32.170 31.700 0.218 0.000 0.787 184 G N 0.368 109.127 108.800 -0.068 0.000 2.459 184 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 184 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 184 G C 0.691 175.542 174.900 -0.083 0.000 1.183 184 G CA 0.669 45.732 45.100 -0.062 0.000 0.776 184 G HN 0.249 nan 8.290 nan 0.000 0.552 185 E N 1.156 121.268 120.200 -0.147 0.000 2.280 185 E HA 0.320 4.670 4.350 0.000 0.000 0.261 185 E C -2.400 174.135 176.600 -0.109 0.000 1.088 185 E CA -2.561 53.764 56.400 -0.126 0.000 0.915 185 E CB -0.115 29.502 29.700 -0.139 0.000 1.141 185 E HN 0.067 nan 8.360 nan 0.000 0.433 186 P HA 0.012 nan 4.420 nan 0.000 0.265 186 P C -0.113 177.187 177.300 0.000 0.000 1.193 186 P CA -0.075 63.006 63.100 -0.032 0.000 0.765 186 P CB 0.320 31.982 31.700 -0.063 0.000 0.823 187 V N 6.006 125.968 119.914 0.080 0.000 2.485 187 V HA 0.071 4.191 4.120 0.000 0.000 0.287 187 V C -1.723 174.470 176.094 0.165 0.000 1.022 187 V CA -1.027 61.341 62.300 0.113 0.000 1.067 187 V CB -0.001 31.907 31.823 0.141 0.000 0.967 187 V HN 0.563 nan 8.190 nan 0.000 0.479 188 P HA 0.318 nan 4.420 nan 0.000 0.286 188 P C -0.588 176.812 177.300 0.166 0.000 1.321 188 P CA -0.124 63.067 63.100 0.151 0.000 0.790 188 P CB 0.618 32.397 31.700 0.131 0.000 0.897 189 L N 3.870 125.223 121.223 0.216 0.000 2.334 189 L HA 0.419 4.759 4.340 0.000 0.000 0.277 189 L C 0.252 177.231 176.870 0.183 0.000 1.075 189 L CA -1.030 53.938 54.840 0.213 0.000 0.804 189 L CB 1.571 43.773 42.059 0.238 0.000 1.174 189 L HN 0.079 nan 8.230 nan 0.000 0.438 190 V N 4.287 124.297 119.914 0.160 0.000 2.313 190 V HA 0.407 4.528 4.120 0.000 0.000 0.278 190 V C -0.141 176.039 176.094 0.143 0.000 1.017 190 V CA -0.502 61.895 62.300 0.162 0.000 0.823 190 V CB 1.578 33.469 31.823 0.114 0.000 1.010 190 V HN 0.531 nan 8.190 nan 0.000 0.443 191 V N 2.642 122.641 119.914 0.141 0.000 3.007 191 V HA 0.729 4.850 4.120 0.000 0.000 0.311 191 V C -0.299 175.848 176.094 0.087 0.000 1.120 191 V CA -1.188 61.174 62.300 0.103 0.000 0.980 191 V CB 2.034 33.908 31.823 0.084 0.000 1.033 191 V HN 0.658 nan 8.190 nan 0.000 0.429 192 M N 3.247 122.892 119.600 0.075 0.000 2.245 192 M HA 0.304 4.784 4.480 0.000 0.000 0.330 192 M C 0.036 176.359 176.300 0.039 0.000 1.098 192 M CA 0.400 55.736 55.300 0.059 0.000 1.172 192 M CB -0.017 32.622 32.600 0.065 0.000 1.467 192 M HN 1.036 nan 8.290 nan 0.000 0.454 193 D N 1.916 122.333 120.400 0.028 0.000 2.488 193 D HA 0.018 4.658 4.640 0.000 0.000 0.238 193 D C -0.633 175.685 176.300 0.029 0.000 1.138 193 D CA 0.150 54.164 54.000 0.022 0.000 0.873 193 D CB -0.117 40.693 40.800 0.017 0.000 1.183 193 D HN 0.552 nan 8.370 nan 0.000 0.458 194 E N 1.780 121.996 120.200 0.027 0.000 2.502 194 E HA 0.061 4.411 4.350 0.000 0.000 0.261 194 E C -1.717 174.911 176.600 0.047 0.000 0.974 194 E CA -0.820 55.596 56.400 0.027 0.000 0.936 194 E CB 0.065 29.782 29.700 0.028 0.000 0.926 194 E HN 0.500 nan 8.360 nan 0.000 0.459 195 P HA 0.152 nan 4.420 nan 0.000 0.290 195 P C -1.199 176.085 177.300 -0.026 0.000 1.275 195 P CA -0.584 62.523 63.100 0.011 0.000 0.841 195 P CB 1.629 33.344 31.700 0.025 0.000 1.042 196 S N 2.043 117.705 115.700 -0.062 0.000 2.614 196 S HA 0.135 4.605 4.470 0.000 0.000 0.259 196 S C 0.573 175.092 174.600 -0.135 0.000 1.118 196 S CA -0.657 57.500 58.200 -0.073 0.000 1.065 196 S CB 0.220 63.417 63.200 -0.005 0.000 1.121 196 S HN 0.390 nan 8.310 nan 0.000 0.458 197 L N 5.958 127.031 121.223 -0.251 0.000 2.051 197 L HA -0.063 4.277 4.340 0.000 0.000 0.214 197 L C 1.268 177.916 176.870 -0.370 0.000 1.076 197 L CA 2.303 56.921 54.840 -0.370 0.000 0.758 197 L CB -0.677 41.054 42.059 -0.547 0.000 0.890 197 L HN 0.851 nan 8.230 nan 0.000 0.433 198 Y N -0.648 119.592 120.300 -0.101 0.000 2.457 198 Y HA -0.029 4.521 4.550 0.001 0.000 0.292 198 Y C 2.766 178.603 175.900 -0.104 0.000 1.125 198 Y CA 1.252 59.283 58.100 -0.115 0.000 1.254 198 Y CB -0.476 37.918 38.460 -0.110 0.000 1.012 198 Y HN 0.257 nan 8.280 nan 0.000 0.555 199 R N 0.810 121.332 120.500 0.037 0.000 2.057 199 R HA -0.159 4.181 4.340 0.000 0.000 0.229 199 R C 2.242 178.500 176.300 -0.070 0.000 1.136 199 R CA 1.569 57.664 56.100 -0.010 0.000 0.952 199 R CB -0.320 29.976 30.300 -0.007 0.000 0.848 199 R HN 0.365 nan 8.270 nan 0.000 0.430 200 E N 0.666 120.818 120.200 -0.081 0.000 2.049 200 E HA -0.310 4.041 4.350 0.000 0.000 0.198 200 E C 2.014 178.578 176.600 -0.061 0.000 1.007 200 E CA 1.903 58.248 56.400 -0.091 0.000 0.809 200 E CB -0.212 29.429 29.700 -0.098 0.000 0.749 200 E HN 0.412 nan 8.360 nan 0.000 0.450 201 M N 0.299 119.875 119.600 -0.040 0.000 2.082 201 M HA -0.232 4.248 4.480 0.000 0.000 0.258 201 M C 2.261 178.637 176.300 0.127 0.000 1.069 201 M CA 2.032 57.365 55.300 0.056 0.000 1.102 201 M CB -0.209 32.386 32.600 -0.009 0.000 1.336 201 M HN 0.238 nan 8.290 nan 0.000 0.404 202 A N 0.557 123.391 122.820 0.024 0.000 1.877 202 A HA -0.167 4.153 4.320 0.000 0.000 0.216 202 A C 1.938 179.590 177.584 0.113 0.000 1.186 202 A CA 1.840 53.951 52.037 0.124 0.000 0.620 202 A CB -0.960 18.110 19.000 0.117 0.000 0.822 202 A HN 0.628 nan 8.150 nan 0.000 0.443 203 I N -0.589 119.888 120.570 -0.156 0.000 2.315 203 I HA -0.216 3.954 4.170 0.000 0.000 0.248 203 I C 2.495 178.490 176.117 -0.203 0.000 1.117 203 I CA 1.250 62.277 61.300 -0.456 0.000 1.404 203 I CB -0.479 37.112 38.000 -0.682 0.000 1.071 203 I HN 0.435 nan 8.210 nan 0.000 0.419 204 E N 0.352 120.502 120.200 -0.083 0.000 2.023 204 E HA -0.266 4.084 4.350 0.000 0.000 0.196 204 E C 2.162 178.719 176.600 -0.070 0.000 1.003 204 E CA 1.832 58.182 56.400 -0.084 0.000 0.809 204 E CB -0.271 29.347 29.700 -0.137 0.000 0.755 204 E HN 0.601 nan 8.360 nan 0.000 0.449 205 H N 0.425 119.525 119.070 0.049 0.000 2.387 205 H HA -0.061 4.495 4.556 0.000 0.000 0.299 205 H C 2.171 177.576 175.328 0.128 0.000 1.090 205 H CA 1.055 57.169 56.048 0.109 0.000 1.332 205 H CB -0.178 29.684 29.762 0.166 0.000 1.386 205 H HN 0.061 nan 8.280 nan 0.000 0.516 206 L N -0.397 120.973 121.223 0.245 0.000 1.994 206 L HA -0.197 4.143 4.340 0.000 0.000 0.208 206 L C 2.381 179.356 176.870 0.175 0.000 1.071 206 L CA 1.690 56.632 54.840 0.171 0.000 0.745 206 L CB -0.628 41.511 42.059 0.133 0.000 0.892 206 L HN 0.309 nan 8.230 nan 0.000 0.431 207 T N -1.118 113.535 114.554 0.164 0.000 2.684 207 T HA -0.315 4.036 4.350 0.000 0.000 0.267 207 T C 1.829 176.596 174.700 0.112 0.000 1.036 207 T CA 1.694 63.909 62.100 0.191 0.000 1.148 207 T CB -0.241 68.741 68.868 0.190 0.000 0.863 207 T HN 0.356 nan 8.240 nan 0.000 0.436 208 Q N 0.608 120.446 119.800 0.065 0.000 2.170 208 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 208 Q C 2.062 178.096 176.000 0.057 0.000 0.976 208 Q CA 1.369 57.193 55.803 0.035 0.000 0.858 208 Q CB -0.212 28.513 28.738 -0.021 0.000 0.907 208 Q HN 0.542 nan 8.270 nan 0.000 0.433 209 A N -0.489 122.381 122.820 0.084 0.000 2.251 209 A HA 0.318 4.639 4.320 0.000 0.000 0.209 209 A C 1.319 178.946 177.584 0.072 0.000 1.187 209 A CA 0.651 52.735 52.037 0.078 0.000 0.823 209 A CB -0.344 18.711 19.000 0.091 0.000 0.846 209 A HN 0.601 nan 8.150 nan 0.000 0.486 210 G N -1.052 107.798 108.800 0.083 0.000 2.198 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 210 G C 0.036 174.986 174.900 0.084 0.000 1.025 210 G CA 0.294 45.441 45.100 0.077 0.000 0.769 210 G HN 0.837 nan 8.290 nan 0.000 0.507 211 V N 1.586 121.570 119.914 0.116 0.000 2.350 211 V HA 0.438 4.559 4.120 0.000 0.000 0.276 211 V C -1.471 174.738 176.094 0.192 0.000 1.028 211 V CA -1.632 60.738 62.300 0.117 0.000 0.860 211 V CB 1.554 33.427 31.823 0.083 0.000 0.990 211 V HN 0.167 nan 8.190 nan 0.000 0.453 212 P HA 0.268 nan 4.420 nan 0.000 0.274 212 P C -0.688 176.698 177.300 0.144 0.000 1.231 212 P CA -0.201 62.932 63.100 0.056 0.000 0.790 212 P CB 0.672 32.346 31.700 -0.044 0.000 0.951 213 W N 1.040 122.352 121.300 0.020 0.000 3.018 213 W HA 0.708 5.368 4.660 -0.001 0.000 0.352 213 W C -1.255 175.285 176.519 0.034 0.000 1.230 213 W CA -1.027 56.337 57.345 0.031 0.000 1.162 213 W CB 1.164 30.659 29.460 0.058 0.000 1.483 213 W HN 0.469 nan 8.180 nan 0.000 0.584 214 R N 0.479 121.192 120.500 0.355 0.000 2.634 214 R HA 0.472 4.812 4.340 0.000 0.000 0.263 214 R C -1.357 175.157 176.300 0.357 0.000 1.060 214 R CA -0.916 55.302 56.100 0.195 0.000 0.898 214 R CB 1.226 31.533 30.300 0.011 0.000 1.253 214 R HN 0.270 nan 8.270 nan 0.000 0.461 215 I N 2.808 123.570 120.570 0.319 0.000 2.421 215 I HA 0.160 4.330 4.170 0.000 0.000 0.291 215 I C 1.156 177.377 176.117 0.172 0.000 1.089 215 I CA 0.029 61.479 61.300 0.250 0.000 1.354 215 I CB 0.365 38.493 38.000 0.213 0.000 1.413 215 I HN 0.991 nan 8.210 nan 0.000 0.513 216 A N 6.342 129.270 122.820 0.182 0.000 2.044 216 A HA 0.037 4.357 4.320 0.000 0.000 0.213 216 A C 0.392 178.125 177.584 0.248 0.000 1.169 216 A CA 0.650 52.792 52.037 0.176 0.000 0.724 216 A CB 0.225 19.320 19.000 0.158 0.000 0.840 216 A HN 0.618 nan 8.150 nan 0.000 0.463 217 Y N -0.977 119.365 120.300 0.070 0.000 2.348 217 Y HA 0.426 4.977 4.550 0.001 0.000 0.321 217 Y C -1.198 174.737 175.900 0.059 0.000 1.163 217 Y CA -0.979 57.154 58.100 0.055 0.000 1.070 217 Y CB 1.608 40.094 38.460 0.042 0.000 1.250 217 Y HN -0.106 nan 8.280 nan 0.000 0.425 218 V N 5.897 125.662 119.914 -0.249 0.000 2.406 218 V HA 0.803 4.923 4.120 0.000 0.000 0.272 218 V C 0.237 176.177 176.094 -0.256 0.000 1.043 218 V CA 0.036 62.239 62.300 -0.162 0.000 0.915 218 V CB 0.663 32.412 31.823 -0.123 0.000 0.988 218 V HN 0.842 nan 8.190 nan 0.000 0.466 219 A N 3.692 126.500 122.820 -0.020 0.000 2.350 219 A HA 0.769 5.089 4.320 0.000 0.000 0.318 219 A C 0.694 178.306 177.584 0.047 0.000 1.132 219 A CA 0.077 52.157 52.037 0.072 0.000 0.811 219 A CB 1.754 20.881 19.000 0.211 0.000 1.313 219 A HN 0.955 nan 8.150 nan 0.000 0.454 220 S N -0.927 114.809 115.700 0.061 0.000 2.540 220 S HA 0.410 4.880 4.470 0.000 0.000 0.222 220 S C 0.467 175.097 174.600 0.050 0.000 1.008 220 S CA 0.642 58.869 58.200 0.044 0.000 0.939 220 S CB -0.561 62.661 63.200 0.036 0.000 0.865 220 S HN 1.992 nan 8.310 nan 0.000 0.499 221 S N -0.163 115.572 115.700 0.058 0.000 2.661 221 S HA 0.547 5.017 4.470 0.000 0.000 0.268 221 S C 0.093 174.721 174.600 0.048 0.000 1.162 221 S CA -0.566 57.664 58.200 0.050 0.000 0.817 221 S CB 0.601 63.826 63.200 0.041 0.000 1.141 221 S HN 0.129 nan 8.310 nan 0.000 0.477 222 L N 1.830 123.074 121.223 0.035 0.000 2.044 222 L HA 0.189 4.529 4.340 0.000 0.000 0.205 222 L C 2.449 179.324 176.870 0.008 0.000 1.075 222 L CA 2.408 57.259 54.840 0.019 0.000 0.747 222 L CB -1.298 40.767 42.059 0.011 0.000 0.903 222 L HN 0.839 nan 8.230 nan 0.000 0.435 223 S N -0.161 115.546 115.700 0.011 0.000 2.374 223 S HA -0.218 4.252 4.470 0.000 0.000 0.227 223 S C 2.050 176.659 174.600 0.014 0.000 1.037 223 S CA 1.288 59.492 58.200 0.006 0.000 1.024 223 S CB -0.575 62.631 63.200 0.010 0.000 0.861 223 S HN 0.683 nan 8.310 nan 0.000 0.456 224 A N 1.430 124.273 122.820 0.039 0.000 1.929 224 A HA 0.017 4.337 4.320 0.000 0.000 0.216 224 A C 1.990 179.620 177.584 0.078 0.000 1.176 224 A CA 0.814 52.894 52.037 0.072 0.000 0.628 224 A CB -0.494 18.570 19.000 0.108 0.000 0.816 224 A HN 0.388 nan 8.150 nan 0.000 0.444 225 I N 0.060 120.670 120.570 0.066 0.000 2.091 225 I HA -0.282 3.889 4.170 0.000 0.000 0.239 225 I C 2.605 178.721 176.117 -0.001 0.000 1.061 225 I CA 1.832 63.163 61.300 0.051 0.000 1.317 225 I CB -1.333 36.686 38.000 0.031 0.000 1.031 225 I HN 0.374 nan 8.210 nan 0.000 0.401 226 R N 0.528 121.013 120.500 -0.026 0.000 2.103 226 R HA -0.189 4.151 4.340 0.000 0.000 0.242 226 R C 2.340 178.608 176.300 -0.053 0.000 1.142 226 R CA 1.797 57.866 56.100 -0.053 0.000 0.960 226 R CB -0.470 29.794 30.300 -0.059 0.000 0.858 226 R HN 0.451 nan 8.270 nan 0.000 0.439 227 A N 0.932 123.726 122.820 -0.044 0.000 1.929 227 A HA -0.019 4.301 4.320 0.000 0.000 0.216 227 A C 2.353 179.870 177.584 -0.112 0.000 1.176 227 A CA 1.377 53.379 52.037 -0.059 0.000 0.628 227 A CB -0.564 18.414 19.000 -0.037 0.000 0.816 227 A HN 0.392 nan 8.150 nan 0.000 0.444 228 A N -0.311 122.415 122.820 -0.157 0.000 1.865 228 A HA -0.056 4.264 4.320 0.000 0.000 0.217 228 A C 2.232 179.705 177.584 -0.186 0.000 1.191 228 A CA 1.957 53.813 52.037 -0.301 0.000 0.623 228 A CB -1.106 17.682 19.000 -0.354 0.000 0.826 228 A HN 0.409 nan 8.150 nan 0.000 0.444 229 V N -0.119 119.729 119.914 -0.109 0.000 2.287 229 V HA -0.281 3.839 4.120 0.000 0.000 0.248 229 V C 2.639 178.690 176.094 -0.072 0.000 1.053 229 V CA 2.391 64.634 62.300 -0.094 0.000 1.027 229 V CB -0.833 30.953 31.823 -0.062 0.000 0.646 229 V HN 0.632 nan 8.190 nan 0.000 0.447 230 R N 0.131 120.596 120.500 -0.059 0.000 2.127 230 R HA -0.147 4.193 4.340 0.000 0.000 0.238 230 R C 2.008 178.294 176.300 -0.024 0.000 1.134 230 R CA 1.527 57.607 56.100 -0.033 0.000 0.975 230 R CB -0.367 29.912 30.300 -0.036 0.000 0.865 230 R HN 0.531 nan 8.270 nan 0.000 0.447 231 A N -0.598 122.189 122.820 -0.055 0.000 2.238 231 A HA 0.203 4.523 4.320 0.000 0.000 0.208 231 A C 1.226 178.803 177.584 -0.012 0.000 1.177 231 A CA 0.688 52.697 52.037 -0.047 0.000 0.804 231 A CB -0.172 18.768 19.000 -0.100 0.000 0.823 231 A HN 0.517 nan 8.150 nan 0.000 0.482 232 G N -1.172 107.630 108.800 0.003 0.000 2.160 232 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 232 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 232 G C 0.603 175.552 174.900 0.083 0.000 1.022 232 G CA 0.459 45.620 45.100 0.103 0.000 0.741 232 G HN 0.428 nan 8.290 nan 0.000 0.508 233 L N -0.524 120.676 121.223 -0.039 0.000 2.291 233 L HA 0.448 4.788 4.340 0.000 0.000 0.214 233 L C 1.900 178.754 176.870 -0.027 0.000 1.120 233 L CA 1.811 56.641 54.840 -0.016 0.000 0.799 233 L CB -0.090 41.919 42.059 -0.083 0.000 0.925 233 L HN 0.903 nan 8.230 nan 0.000 0.446 234 G N -1.755 106.909 108.800 -0.227 0.000 2.441 234 G HA2 0.256 4.216 3.960 0.000 0.000 0.222 234 G HA3 0.256 4.216 3.960 0.000 0.000 0.222 234 G C -1.735 172.950 174.900 -0.359 0.000 1.254 234 G CA -0.425 44.483 45.100 -0.321 0.000 0.959 234 G HN -0.295 nan 8.290 nan 0.000 0.474 235 V N -0.109 119.750 119.914 -0.092 0.000 2.769 235 V HA 0.859 4.979 4.120 0.000 0.000 0.312 235 V C 0.044 176.242 176.094 0.173 0.000 1.061 235 V CA -0.106 62.225 62.300 0.051 0.000 0.931 235 V CB 1.831 33.766 31.823 0.187 0.000 1.010 235 V HN 1.100 nan 8.190 nan 0.000 0.433 236 T N 1.817 116.499 114.554 0.214 0.000 2.896 236 T HA 0.788 5.138 4.350 0.000 0.000 0.297 236 T C -0.939 173.836 174.700 0.125 0.000 1.108 236 T CA -0.055 62.152 62.100 0.177 0.000 1.004 236 T CB 1.702 70.628 68.868 0.097 0.000 1.159 236 T HN 1.093 nan 8.240 nan 0.000 0.499 237 A N 3.545 126.323 122.820 -0.071 0.000 2.304 237 A HA 0.939 5.260 4.320 0.000 0.000 0.323 237 A C -0.406 176.987 177.584 -0.318 0.000 1.195 237 A CA -0.600 51.201 52.037 -0.393 0.000 0.826 237 A CB 0.712 19.239 19.000 -0.789 0.000 1.184 237 A HN 0.629 nan 8.150 nan 0.000 0.496 238 R N 1.059 121.375 120.500 -0.307 0.000 2.692 238 R HA 0.498 4.839 4.340 0.000 0.000 0.269 238 R C -3.285 172.886 176.300 -0.214 0.000 1.030 238 R CA -1.964 53.893 56.100 -0.405 0.000 0.882 238 R CB 1.354 31.562 30.300 -0.153 0.000 1.250 238 R HN 0.414 nan 8.270 nan 0.000 0.465 239 P HA 0.135 nan 4.420 nan 0.000 0.271 239 P C 1.076 178.439 177.300 0.105 0.000 1.233 239 P CA -0.356 62.723 63.100 -0.035 0.000 0.789 239 P CB 0.517 32.251 31.700 0.056 0.000 0.951 240 I N 1.642 122.271 120.570 0.099 0.000 2.300 240 I HA -0.277 3.893 4.170 0.000 0.000 0.252 240 I C 1.674 177.848 176.117 0.096 0.000 1.119 240 I CA 1.723 63.101 61.300 0.131 0.000 1.384 240 I CB -0.474 37.561 38.000 0.059 0.000 1.062 240 I HN 0.355 nan 8.210 nan 0.000 0.426 241 E N -0.182 120.055 120.200 0.062 0.000 2.516 241 E HA -0.226 4.125 4.350 0.000 0.000 0.199 241 E C 1.879 178.461 176.600 -0.030 0.000 1.069 241 E CA 0.664 57.065 56.400 0.003 0.000 0.876 241 E CB -0.800 28.885 29.700 -0.025 0.000 0.843 241 E HN 0.567 nan 8.360 nan 0.000 0.530 242 M N 0.427 119.992 119.600 -0.058 0.000 2.492 242 M HA 0.094 4.574 4.480 0.000 0.000 0.262 242 M C 0.813 176.903 176.300 -0.349 0.000 1.090 242 M CA 0.266 55.438 55.300 -0.214 0.000 1.110 242 M CB -0.178 32.235 32.600 -0.311 0.000 1.407 242 M HN 0.021 nan 8.290 nan 0.000 0.470 243 M N 1.763 121.221 119.600 -0.237 0.000 2.255 243 M HA 0.114 4.594 4.480 0.000 0.000 0.356 243 M C -0.168 176.041 176.300 -0.152 0.000 1.338 243 M CA 0.383 55.566 55.300 -0.195 0.000 0.962 243 M CB -0.127 32.488 32.600 0.024 0.000 1.877 243 M HN 0.503 nan 8.290 nan 0.000 0.463 244 S N 4.360 119.971 115.700 -0.147 0.000 2.671 244 S HA 0.743 5.213 4.470 0.000 0.000 0.277 244 S C -2.518 172.055 174.600 -0.046 0.000 1.165 244 S CA -1.046 57.104 58.200 -0.083 0.000 0.822 244 S CB 1.261 64.408 63.200 -0.088 0.000 1.150 244 S HN 0.542 nan 8.310 nan 0.000 0.479 245 P HA 0.106 nan 4.420 nan 0.000 0.226 245 P C 0.143 177.441 177.300 -0.004 0.000 1.153 245 P CA 0.769 63.864 63.100 -0.009 0.000 0.777 245 P CB -0.067 31.629 31.700 -0.007 0.000 0.794 246 D N -1.045 119.345 120.400 -0.016 0.000 2.349 246 D HA 0.074 4.714 4.640 0.000 0.000 0.224 246 D C 0.731 177.032 176.300 0.002 0.000 1.029 246 D CA 0.579 54.575 54.000 -0.007 0.000 0.879 246 D CB 0.432 41.220 40.800 -0.019 0.000 0.906 246 D HN 0.255 nan 8.370 nan 0.000 0.528 247 L N 0.371 121.593 121.223 -0.002 0.000 2.319 247 L HA 0.551 4.891 4.340 0.000 0.000 0.267 247 L C 0.263 177.191 176.870 0.097 0.000 1.011 247 L CA -1.096 53.764 54.840 0.034 0.000 0.818 247 L CB 2.030 44.061 42.059 -0.046 0.000 1.316 247 L HN -0.191 nan 8.230 nan 0.000 0.432 248 R N -0.069 120.525 120.500 0.156 0.000 2.836 248 R HA 0.796 5.136 4.340 0.000 0.000 0.269 248 R C -1.821 174.596 176.300 0.196 0.000 1.010 248 R CA -0.864 55.331 56.100 0.158 0.000 0.930 248 R CB 1.773 32.139 30.300 0.110 0.000 1.218 248 R HN 0.255 nan 8.270 nan 0.000 0.473 249 V N 2.759 122.740 119.914 0.112 0.000 2.427 249 V HA 0.386 4.507 4.120 0.000 0.000 0.286 249 V C -0.095 176.006 176.094 0.011 0.000 1.034 249 V CA -0.655 61.657 62.300 0.018 0.000 0.893 249 V CB 1.309 33.106 31.823 -0.044 0.000 0.982 249 V HN 0.515 nan 8.190 nan 0.000 0.452 250 L N 4.105 125.337 121.223 0.015 0.000 2.334 250 L HA 0.979 5.319 4.340 0.000 0.000 0.270 250 L C 0.803 177.657 176.870 -0.027 0.000 1.018 250 L CA -0.013 54.801 54.840 -0.044 0.000 0.811 250 L CB 1.854 43.852 42.059 -0.102 0.000 1.271 250 L HN 0.822 nan 8.230 nan 0.000 0.443 251 G N -0.582 108.148 108.800 -0.118 0.000 2.704 251 G HA2 0.024 3.985 3.960 0.000 0.000 0.118 251 G HA3 0.024 3.985 3.960 0.000 0.000 0.118 251 G C 0.232 175.056 174.900 -0.125 0.000 1.197 251 G CA 0.060 45.118 45.100 -0.069 0.000 1.152 251 G HN 0.515 nan 8.290 nan 0.000 0.571 252 E N -0.189 119.975 120.200 -0.061 0.000 2.048 252 E HA -0.236 4.115 4.350 0.000 0.000 0.202 252 E C 2.240 178.795 176.600 -0.076 0.000 1.021 252 E CA 2.398 58.766 56.400 -0.053 0.000 0.825 252 E CB -0.535 29.151 29.700 -0.023 0.000 0.756 252 E HN 0.398 nan 8.360 nan 0.000 0.454 253 T N -0.263 114.247 114.554 -0.074 0.000 2.897 253 T HA -0.154 4.196 4.350 0.000 0.000 0.271 253 T C 1.093 175.727 174.700 -0.111 0.000 1.084 253 T CA 1.682 63.740 62.100 -0.071 0.000 1.123 253 T CB -0.135 68.703 68.868 -0.052 0.000 0.865 253 T HN 0.159 nan 8.240 nan 0.000 0.496 254 E N -0.398 119.674 120.200 -0.212 0.000 2.479 254 E HA 0.359 4.710 4.350 0.000 0.000 0.193 254 E C 1.482 177.904 176.600 -0.297 0.000 1.049 254 E CA 0.525 56.694 56.400 -0.385 0.000 0.870 254 E CB -0.054 29.153 29.700 -0.822 0.000 0.944 254 E HN 0.494 nan 8.360 nan 0.000 0.492 255 G N 0.270 108.971 108.800 -0.164 0.000 2.175 255 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 255 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 255 G C 0.086 174.913 174.900 -0.121 0.000 0.982 255 G CA -0.096 44.955 45.100 -0.082 0.000 0.641 255 G HN 0.216 nan 8.290 nan 0.000 0.527 256 L N 2.580 123.658 121.223 -0.242 0.000 2.349 256 L HA 0.420 4.760 4.340 0.000 0.000 0.275 256 L C -1.385 175.419 176.870 -0.109 0.000 1.115 256 L CA -1.934 52.697 54.840 -0.349 0.000 0.820 256 L CB 0.870 42.474 42.059 -0.760 0.000 1.135 256 L HN 0.006 nan 8.230 nan 0.000 0.445 257 P HA 0.131 nan 4.420 nan 0.000 0.277 257 P C -0.126 177.341 177.300 0.278 0.000 1.240 257 P CA -0.340 62.858 63.100 0.164 0.000 0.798 257 P CB 0.818 32.647 31.700 0.214 0.000 0.979 258 G N 2.021 110.912 108.800 0.151 0.000 2.491 258 G HA2 0.406 4.366 3.960 0.000 0.000 0.242 258 G HA3 0.406 4.366 3.960 0.000 0.000 0.242 258 G C -0.322 174.559 174.900 -0.031 0.000 1.266 258 G CA -0.531 44.615 45.100 0.077 0.000 0.844 258 G HN 0.416 nan 8.290 nan 0.000 0.571 259 L N 2.286 123.408 121.223 -0.169 0.000 2.334 259 L HA 0.400 4.740 4.340 0.000 0.000 0.272 259 L C -1.862 174.864 176.870 -0.240 0.000 1.020 259 L CA -1.907 52.701 54.840 -0.388 0.000 0.812 259 L CB 1.987 43.744 42.059 -0.504 0.000 1.264 259 L HN 0.347 nan 8.230 nan 0.000 0.439 260 P HA 0.186 nan 4.420 nan 0.000 0.274 260 P C -0.786 176.464 177.300 -0.084 0.000 1.246 260 P CA -0.582 62.467 63.100 -0.085 0.000 0.795 260 P CB 0.554 32.242 31.700 -0.020 0.000 1.006 261 E N -0.427 119.745 120.200 -0.046 0.000 2.392 261 E HA 0.193 4.543 4.350 0.000 0.000 0.259 261 E C -0.302 176.279 176.600 -0.031 0.000 1.108 261 E CA 0.028 56.408 56.400 -0.032 0.000 0.916 261 E CB 0.359 30.054 29.700 -0.009 0.000 0.989 261 E HN 0.328 nan 8.360 nan 0.000 0.432 262 T N 2.712 117.256 114.554 -0.018 0.000 2.767 262 T HA 0.276 4.626 4.350 0.000 0.000 0.284 262 T C -0.287 174.376 174.700 -0.061 0.000 0.973 262 T CA -0.609 61.449 62.100 -0.071 0.000 0.996 262 T CB 0.422 69.243 68.868 -0.079 0.000 0.927 262 T HN 0.230 nan 8.240 nan 0.000 0.456 263 R N 3.126 123.563 120.500 -0.105 0.000 2.295 263 R HA 0.337 4.677 4.340 0.000 0.000 0.324 263 R C -1.108 175.135 176.300 -0.094 0.000 0.968 263 R CA -0.698 55.396 56.100 -0.011 0.000 0.837 263 R CB 1.112 31.419 30.300 0.012 0.000 1.133 263 R HN 0.607 nan 8.270 nan 0.000 0.450 264 Y N 2.359 122.672 120.300 0.023 0.000 2.383 264 Y HA 0.231 4.781 4.550 0.000 0.000 0.344 264 Y C 0.845 176.761 175.900 0.027 0.000 0.986 264 Y CA -0.775 57.338 58.100 0.022 0.000 1.175 264 Y CB 1.332 39.808 38.460 0.025 0.000 1.152 264 Y HN 0.348 nan 8.280 nan 0.000 0.511 265 V N 3.168 123.157 119.914 0.125 0.000 2.667 265 V HA 0.686 4.806 4.120 0.000 0.000 0.308 265 V C -1.110 175.042 176.094 0.096 0.000 1.048 265 V CA -1.229 61.140 62.300 0.114 0.000 0.928 265 V CB 1.975 33.861 31.823 0.105 0.000 1.004 265 V HN 0.621 nan 8.190 nan 0.000 0.444 266 L N 4.812 126.098 121.223 0.104 0.000 2.305 266 L HA 0.780 5.120 4.340 0.000 0.000 0.284 266 L C -0.351 176.571 176.870 0.087 0.000 1.013 266 L CA 0.258 55.143 54.840 0.076 0.000 0.819 266 L CB 0.679 42.776 42.059 0.063 0.000 1.227 266 L HN 0.994 nan 8.230 nan 0.000 0.417 267 C N 3.987 123.314 119.300 0.045 0.000 2.435 267 C HA 0.997 5.457 4.460 0.000 0.000 0.333 267 C C 0.444 175.431 174.990 -0.004 0.000 1.202 267 C CA -0.693 58.347 59.018 0.036 0.000 1.830 267 C CB 0.666 28.380 27.740 -0.044 0.000 2.326 267 C HN 0.934 nan 8.230 nan 0.000 0.507 268 K N 0.705 121.125 120.400 0.034 0.000 2.400 268 K HA 0.725 5.045 4.320 0.000 0.000 0.246 268 K C -0.890 175.779 176.600 0.114 0.000 0.995 268 K CA -0.475 55.832 56.287 0.034 0.000 0.840 268 K CB 0.958 33.488 32.500 0.049 0.000 1.293 268 K HN 0.871 nan 8.250 nan 0.000 0.445 269 D N 0.362 120.837 120.400 0.125 0.000 2.388 269 D HA 0.212 4.852 4.640 0.000 0.000 0.254 269 D C -0.704 175.682 176.300 0.143 0.000 1.111 269 D CA -0.320 53.833 54.000 0.255 0.000 0.993 269 D CB 1.112 42.034 40.800 0.203 0.000 1.118 269 D HN 0.410 nan 8.370 nan 0.000 0.502 270 K N 1.996 122.462 120.400 0.109 0.000 2.110 270 K HA 0.051 4.372 4.320 0.000 0.000 0.260 270 K C -0.263 176.365 176.600 0.047 0.000 1.126 270 K CA 0.092 56.413 56.287 0.057 0.000 1.005 270 K CB 0.359 32.876 32.500 0.029 0.000 1.336 270 K HN 0.251 nan 8.250 nan 0.000 0.369 271 Q N 0.387 120.214 119.800 0.045 0.000 2.456 271 Q HA 0.450 4.790 4.340 0.000 0.000 0.284 271 Q C -1.428 174.588 176.000 0.026 0.000 1.061 271 Q CA -0.544 55.280 55.803 0.035 0.000 0.799 271 Q CB 1.726 30.488 28.738 0.041 0.000 1.445 271 Q HN 0.721 nan 8.270 nan 0.000 0.411 272 C N 2.422 121.735 119.300 0.021 0.000 2.168 272 C HA 0.748 5.208 4.460 0.000 0.000 0.333 272 C C -0.584 174.415 174.990 0.015 0.000 1.106 272 C CA -0.026 59.002 59.018 0.016 0.000 1.574 272 C CB -0.492 27.256 27.740 0.013 0.000 2.055 272 C HN 0.535 nan 8.230 nan 0.000 0.473 273 D N 2.862 123.271 120.400 0.015 0.000 2.736 273 D HA 0.347 4.987 4.640 0.000 0.000 0.243 273 D C 0.898 177.204 176.300 0.011 0.000 1.304 273 D CA 0.580 54.588 54.000 0.012 0.000 0.934 273 D CB 1.110 41.918 40.800 0.013 0.000 1.382 273 D HN 0.594 nan 8.370 nan 0.000 0.571 274 N N 1.891 120.596 118.700 0.009 0.000 2.188 274 N HA -0.164 4.576 4.740 0.000 0.000 0.184 274 N C 1.606 177.121 175.510 0.007 0.000 1.018 274 N CA 2.017 55.071 53.050 0.008 0.000 0.858 274 N CB -0.572 37.919 38.487 0.006 0.000 0.989 274 N HN 0.600 nan 8.380 nan 0.000 0.426 275 E N -0.191 120.013 120.200 0.007 0.000 2.216 275 E HA 0.407 4.757 4.350 0.000 0.000 0.192 275 E C 2.510 179.114 176.600 0.008 0.000 0.988 275 E CA 1.122 57.526 56.400 0.006 0.000 0.834 275 E CB -1.247 28.456 29.700 0.005 0.000 0.772 275 E HN 0.990 nan 8.360 nan 0.000 0.479 276 L N 0.183 121.412 121.223 0.009 0.000 2.109 276 L HA 0.583 4.923 4.340 0.000 0.000 0.207 276 L C 3.029 179.907 176.870 0.013 0.000 1.086 276 L CA 2.134 56.981 54.840 0.011 0.000 0.760 276 L CB -1.433 40.634 42.059 0.012 0.000 0.910 276 L HN 0.639 nan 8.230 nan 0.000 0.437 277 A N -0.355 122.473 122.820 0.012 0.000 1.969 277 A HA 0.189 4.509 4.320 0.000 0.000 0.218 277 A C 2.585 180.175 177.584 0.011 0.000 1.169 277 A CA 2.608 54.652 52.037 0.013 0.000 0.635 277 A CB -0.991 18.016 19.000 0.012 0.000 0.810 277 A HN 1.412 nan 8.150 nan 0.000 0.445 278 L N -1.277 119.952 121.223 0.009 0.000 2.056 278 L HA 0.265 4.605 4.340 0.000 0.000 0.207 278 L C 2.843 179.718 176.870 0.009 0.000 1.078 278 L CA 2.486 57.330 54.840 0.008 0.000 0.749 278 L CB -2.063 40.000 42.059 0.007 0.000 0.901 278 L HN 0.651 nan 8.230 nan 0.000 0.433 279 A N -1.830 120.996 122.820 0.010 0.000 2.119 279 A HA 0.339 4.659 4.320 0.000 0.000 0.217 279 A C 1.390 178.982 177.584 0.014 0.000 1.153 279 A CA 0.412 52.455 52.037 0.011 0.000 0.692 279 A CB -0.452 18.555 19.000 0.011 0.000 0.799 279 A HN 1.125 nan 8.150 nan 0.000 0.458 280 I N 0.000 120.578 120.570 0.014 0.000 2.984 280 I HA 0.000 4.170 4.170 0.000 0.000 0.288 280 I CA 0.000 61.310 61.300 0.016 0.000 1.566 280 I CB 0.000 38.008 38.000 0.013 0.000 1.214 280 I HN 0.000 nan 8.210 nan 0.000 0.494