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 1pzn_1_D DATA FIRST_RESID 96 DATA SEQUENCE TFXRADEYLK KRATIGRIST GSKSLDKLLG GGIETQAITE VFGEFGSGKT DATA SEQUENCE QLAHTLAVXV QLPPEEGGLN GSVIWIDTEN TFRPERIREI AQNRGLDPDE DATA SEQUENCE VLKHIYVARA FNSNHQXLLV QQAEDKIKEL LNTDRPVKLL IVDSLTSHFR DATA SEQUENCE SEYIGRGALA ERQQKLAKHL ADLHRLANLY DIAVFVTNQV QXXXXXXXXX DATA SEQUENCE XXXXXXGHIL AHSATLRVYL RKGKGGKRIA RLIDAPHLPE GEAVFSITEK DATA SEQUENCE GIED 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 96 T HA 0.000 nan 4.350 nan 0.000 0.228 96 T C 0.000 174.398 174.700 -0.503 0.000 1.109 96 T CA 0.000 61.930 62.100 -0.283 0.000 1.349 96 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 100 A N 2.759 125.622 122.820 0.071 0.000 1.940 100 A HA -0.342 3.978 4.320 0.000 0.000 0.221 100 A C 1.365 179.027 177.584 0.129 0.000 1.190 100 A CA 2.615 54.717 52.037 0.109 0.000 0.647 100 A CB -0.811 18.229 19.000 0.066 0.000 0.821 100 A HN 0.927 nan 8.150 nan 0.000 0.457 101 D N -0.420 120.028 120.400 0.079 0.000 2.092 101 D HA -0.220 4.420 4.640 0.000 0.000 0.193 101 D C 1.620 177.960 176.300 0.067 0.000 0.994 101 D CA 1.647 55.684 54.000 0.061 0.000 0.828 101 D CB -0.668 40.155 40.800 0.038 0.000 0.963 101 D HN 0.670 nan 8.370 nan 0.000 0.450 102 E N -0.559 119.686 120.200 0.076 0.000 2.049 102 E HA -0.272 4.078 4.350 0.000 0.000 0.198 102 E C 2.043 178.699 176.600 0.093 0.000 1.007 102 E CA 1.248 57.690 56.400 0.071 0.000 0.809 102 E CB -0.518 29.229 29.700 0.078 0.000 0.749 102 E HN 0.456 nan 8.360 nan 0.000 0.450 103 Y N 1.206 121.511 120.300 0.009 0.000 2.241 103 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 103 Y C 2.205 178.111 175.900 0.010 0.000 1.166 103 Y CA 1.117 59.222 58.100 0.009 0.000 1.203 103 Y CB 0.012 38.480 38.460 0.014 0.000 0.977 103 Y HN 0.051 nan 8.280 nan 0.000 0.529 104 L N -0.143 121.099 121.223 0.032 0.000 2.056 104 L HA -0.237 4.103 4.340 0.000 0.000 0.207 104 L C 2.531 179.358 176.870 -0.071 0.000 1.078 104 L CA 1.349 56.171 54.840 -0.030 0.000 0.749 104 L CB -0.376 41.695 42.059 0.020 0.000 0.901 104 L HN 0.143 nan 8.230 nan 0.000 0.433 105 K N 0.255 120.631 120.400 -0.040 0.000 1.978 105 K HA -0.285 4.035 4.320 0.000 0.000 0.214 105 K C 2.070 178.621 176.600 -0.081 0.000 1.049 105 K CA 1.864 58.126 56.287 -0.043 0.000 0.939 105 K CB -0.330 32.159 32.500 -0.018 0.000 0.721 105 K HN 0.235 nan 8.250 nan 0.000 0.441 106 K N 1.051 121.391 120.400 -0.101 0.000 2.032 106 K HA -0.257 4.063 4.320 0.000 0.000 0.218 106 K C 2.160 178.648 176.600 -0.188 0.000 1.054 106 K CA 2.191 58.395 56.287 -0.137 0.000 0.941 106 K CB -0.268 32.141 32.500 -0.152 0.000 0.720 106 K HN 0.047 nan 8.250 nan 0.000 0.449 107 R N -0.034 120.281 120.500 -0.309 0.000 2.241 107 R HA -0.106 4.234 4.340 0.000 0.000 0.224 107 R C 1.886 178.103 176.300 -0.139 0.000 1.101 107 R CA 1.164 57.105 56.100 -0.264 0.000 0.995 107 R CB -0.176 29.908 30.300 -0.359 0.000 0.870 107 R HN 0.366 nan 8.270 nan 0.000 0.463 108 A N 0.231 122.985 122.820 -0.110 0.000 1.968 108 A HA -0.086 4.234 4.320 0.000 0.000 0.217 108 A C 1.873 179.421 177.584 -0.061 0.000 1.169 108 A CA 1.435 53.431 52.037 -0.069 0.000 0.638 108 A CB -0.505 18.463 19.000 -0.053 0.000 0.812 108 A HN 0.519 nan 8.150 nan 0.000 0.446 109 T N -1.512 113.003 114.554 -0.064 0.000 3.434 109 T HA 0.380 4.730 4.350 0.000 0.000 0.249 109 T C 0.209 174.879 174.700 -0.051 0.000 1.050 109 T CA -0.180 61.890 62.100 -0.050 0.000 0.952 109 T CB -0.945 67.896 68.868 -0.044 0.000 1.046 109 T HN 0.258 nan 8.240 nan 0.000 0.590 110 I N 2.420 122.955 120.570 -0.059 0.000 2.322 110 I HA 0.392 4.562 4.170 0.000 0.000 0.292 110 I C 1.281 177.369 176.117 -0.049 0.000 1.060 110 I CA -0.650 60.617 61.300 -0.055 0.000 1.309 110 I CB 0.589 38.549 38.000 -0.066 0.000 1.415 110 I HN 0.382 nan 8.210 nan 0.000 0.492 111 G N 6.155 114.930 108.800 -0.042 0.000 2.562 111 G HA2 0.507 4.467 3.960 0.000 0.000 0.275 111 G HA3 0.507 4.467 3.960 0.000 0.000 0.275 111 G C -0.523 174.349 174.900 -0.047 0.000 1.196 111 G CA -0.507 44.568 45.100 -0.042 0.000 0.908 111 G HN 0.586 nan 8.290 nan 0.000 0.524 112 R N -0.257 120.212 120.500 -0.050 0.000 2.538 112 R HA 0.348 4.688 4.340 0.000 0.000 0.292 112 R C -0.949 175.313 176.300 -0.063 0.000 1.008 112 R CA -0.757 55.309 56.100 -0.057 0.000 0.896 112 R CB 1.447 31.712 30.300 -0.058 0.000 1.187 112 R HN 0.291 nan 8.270 nan 0.000 0.440 113 I N 1.794 122.319 120.570 -0.076 0.000 2.385 113 I HA 0.249 4.419 4.170 0.000 0.000 0.294 113 I C 0.695 176.750 176.117 -0.104 0.000 0.988 113 I CA -0.356 60.889 61.300 -0.092 0.000 1.265 113 I CB 1.464 39.392 38.000 -0.120 0.000 1.388 113 I HN 0.489 nan 8.210 nan 0.000 0.480 114 S N 2.707 118.348 115.700 -0.098 0.000 2.584 114 S HA 0.236 4.706 4.470 0.000 0.000 0.273 114 S C 1.302 175.819 174.600 -0.139 0.000 1.311 114 S CA -0.065 58.073 58.200 -0.103 0.000 1.034 114 S CB 0.678 63.831 63.200 -0.079 0.000 0.939 114 S HN 0.799 nan 8.310 nan 0.000 0.513 115 T N 1.169 115.628 114.554 -0.159 0.000 3.067 115 T HA 0.288 4.638 4.350 0.000 0.000 0.261 115 T C 1.408 175.994 174.700 -0.190 0.000 1.110 115 T CA 0.749 62.719 62.100 -0.216 0.000 1.113 115 T CB -0.397 68.315 68.868 -0.260 0.000 0.917 115 T HN 1.639 nan 8.240 nan 0.000 0.499 116 G N 0.401 109.119 108.800 -0.136 0.000 2.159 116 G HA2 -0.163 3.797 3.960 0.000 0.000 0.227 116 G HA3 -0.163 3.797 3.960 0.000 0.000 0.227 116 G C 0.069 174.913 174.900 -0.093 0.000 0.986 116 G CA 0.153 45.193 45.100 -0.100 0.000 0.651 116 G HN 1.049 nan 8.290 nan 0.000 0.523 117 S N -0.399 115.232 115.700 -0.114 0.000 2.513 117 S HA 0.683 5.153 4.470 0.000 0.000 0.299 117 S C 1.492 176.065 174.600 -0.044 0.000 1.087 117 S CA -0.113 58.040 58.200 -0.078 0.000 1.012 117 S CB 1.272 64.395 63.200 -0.129 0.000 1.044 117 S HN 0.111 nan 8.310 nan 0.000 0.485 118 K N 2.398 122.791 120.400 -0.011 0.000 1.985 118 K HA -0.067 4.253 4.320 0.000 0.000 0.210 118 K C 2.413 179.014 176.600 0.001 0.000 1.047 118 K CA 1.986 58.270 56.287 -0.005 0.000 0.932 118 K CB -1.141 31.362 32.500 0.006 0.000 0.716 118 K HN 0.805 nan 8.250 nan 0.000 0.439 119 S N 2.087 117.800 115.700 0.022 0.000 2.356 119 S HA -0.106 4.364 4.470 0.000 0.000 0.223 119 S C 2.125 176.739 174.600 0.022 0.000 1.032 119 S CA 0.666 58.884 58.200 0.031 0.000 1.005 119 S CB -0.573 62.661 63.200 0.058 0.000 0.867 119 S HN 0.078 nan 8.310 nan 0.000 0.449 120 L N 2.553 123.784 121.223 0.013 0.000 1.944 120 L HA -0.184 4.156 4.340 0.000 0.000 0.218 120 L C 2.170 179.017 176.870 -0.039 0.000 1.075 120 L CA 2.535 57.361 54.840 -0.024 0.000 0.767 120 L CB -1.771 40.209 42.059 -0.131 0.000 0.890 120 L HN 0.291 nan 8.230 nan 0.000 0.434 121 D N -0.659 119.706 120.400 -0.059 0.000 2.172 121 D HA -0.249 4.391 4.640 0.000 0.000 0.196 121 D C 2.212 178.492 176.300 -0.034 0.000 0.999 121 D CA 1.515 55.482 54.000 -0.054 0.000 0.856 121 D CB 0.014 40.779 40.800 -0.059 0.000 0.934 121 D HN 0.258 nan 8.370 nan 0.000 0.453 122 K N 0.105 120.493 120.400 -0.021 0.000 2.031 122 K HA -0.024 4.296 4.320 0.000 0.000 0.205 122 K C 2.106 178.703 176.600 -0.005 0.000 1.049 122 K CA 0.440 56.719 56.287 -0.012 0.000 0.939 122 K CB -0.183 32.314 32.500 -0.004 0.000 0.717 122 K HN 0.137 nan 8.250 nan 0.000 0.438 123 L N 1.042 122.266 121.223 0.003 0.000 2.042 123 L HA -0.164 4.176 4.340 0.000 0.000 0.210 123 L C 1.700 178.575 176.870 0.008 0.000 1.076 123 L CA 1.410 56.258 54.840 0.013 0.000 0.749 123 L CB -0.103 41.970 42.059 0.024 0.000 0.893 123 L HN 0.223 nan 8.230 nan 0.000 0.432 124 L N 0.138 121.359 121.223 -0.004 0.000 2.554 124 L HA 0.154 4.494 4.340 0.000 0.000 0.226 124 L C 1.156 178.012 176.870 -0.022 0.000 1.137 124 L CA 0.482 55.317 54.840 -0.008 0.000 0.863 124 L CB -0.727 41.321 42.059 -0.018 0.000 0.985 124 L HN 0.582 nan 8.230 nan 0.000 0.451 125 G N 0.284 109.069 108.800 -0.025 0.000 2.401 125 G HA2 -0.074 3.886 3.960 0.000 0.000 0.283 125 G HA3 -0.074 3.886 3.960 0.000 0.000 0.283 125 G C 0.793 175.663 174.900 -0.051 0.000 1.117 125 G CA 0.216 45.293 45.100 -0.038 0.000 1.051 125 G HN 0.614 nan 8.290 nan 0.000 0.510 126 G N -1.970 106.804 108.800 -0.044 0.000 2.176 126 G HA2 0.461 4.422 3.960 0.000 0.000 0.232 126 G HA3 0.461 4.422 3.960 0.000 0.000 0.232 126 G C 1.443 176.309 174.900 -0.057 0.000 0.986 126 G CA 0.726 45.796 45.100 -0.049 0.000 0.643 126 G HN 3.087 nan 8.290 nan 0.000 0.522 127 G N -0.697 108.069 108.800 -0.056 0.000 2.409 127 G HA2 0.322 4.282 3.960 0.000 0.000 0.421 127 G HA3 0.322 4.282 3.960 0.000 0.000 0.421 127 G C 0.055 174.922 174.900 -0.056 0.000 1.259 127 G CA -0.106 44.954 45.100 -0.067 0.000 1.011 127 G HN 1.912 nan 8.290 nan 0.000 0.497 128 I N -0.728 119.804 120.570 -0.065 0.000 2.441 128 I HA 0.652 4.822 4.170 0.000 0.000 0.287 128 I C 0.502 176.595 176.117 -0.040 0.000 1.049 128 I CA -0.630 60.650 61.300 -0.033 0.000 1.381 128 I CB 0.875 38.862 38.000 -0.023 0.000 1.409 128 I HN 0.707 nan 8.210 nan 0.000 0.523 129 E N 4.177 124.363 120.200 -0.024 0.000 2.280 129 E HA 0.441 4.791 4.350 0.000 0.000 0.264 129 E C -0.077 176.512 176.600 -0.019 0.000 1.064 129 E CA -0.932 55.450 56.400 -0.031 0.000 0.900 129 E CB 0.761 30.439 29.700 -0.038 0.000 1.123 129 E HN 0.755 nan 8.360 nan 0.000 0.418 130 T N -1.787 112.753 114.554 -0.023 0.000 2.824 130 T HA 0.116 4.466 4.350 0.000 0.000 0.277 130 T C 0.397 175.096 174.700 -0.001 0.000 0.975 130 T CA -0.613 61.479 62.100 -0.013 0.000 0.966 130 T CB 0.691 69.549 68.868 -0.016 0.000 1.054 130 T HN 0.675 nan 8.240 nan 0.000 0.533 131 Q N -1.221 118.586 119.800 0.012 0.000 2.480 131 Q HA -0.170 4.170 4.340 0.000 0.000 0.265 131 Q C -0.136 175.898 176.000 0.056 0.000 1.072 131 Q CA 0.669 56.490 55.803 0.029 0.000 1.018 131 Q CB -2.162 26.579 28.738 0.005 0.000 1.433 131 Q HN 1.118 nan 8.270 nan 0.000 0.513 132 A N -0.295 122.553 122.820 0.047 0.000 2.606 132 A HA 0.758 5.078 4.320 0.000 0.000 0.293 132 A C -1.362 176.232 177.584 0.015 0.000 1.082 132 A CA -0.738 51.339 52.037 0.066 0.000 0.685 132 A CB 1.293 20.327 19.000 0.056 0.000 1.284 132 A HN 0.098 nan 8.150 nan 0.000 0.408 133 I N 1.472 122.039 120.570 -0.006 0.000 2.330 133 I HA 0.439 4.609 4.170 0.000 0.000 0.289 133 I C 0.079 176.173 176.117 -0.039 0.000 1.001 133 I CA 0.278 61.517 61.300 -0.103 0.000 1.193 133 I CB 1.673 39.500 38.000 -0.289 0.000 1.345 133 I HN 0.536 nan 8.210 nan 0.000 0.461 134 T N 5.997 120.539 114.554 -0.020 0.000 2.758 134 T HA 0.332 4.682 4.350 0.000 0.000 0.285 134 T C -0.228 174.391 174.700 -0.135 0.000 0.981 134 T CA -0.616 61.490 62.100 0.009 0.000 0.965 134 T CB 0.905 69.862 68.868 0.148 0.000 0.927 134 T HN 0.521 nan 8.240 nan 0.000 0.448 135 E N 2.805 122.941 120.200 -0.106 0.000 2.166 135 E HA 0.537 4.887 4.350 0.000 0.000 0.275 135 E C -1.333 175.199 176.600 -0.113 0.000 0.941 135 E CA -0.698 55.608 56.400 -0.158 0.000 0.784 135 E CB 1.519 31.201 29.700 -0.030 0.000 1.115 135 E HN 0.375 nan 8.360 nan 0.000 0.399 136 V N 6.716 126.478 119.914 -0.253 0.000 2.495 136 V HA 0.666 4.786 4.120 0.000 0.000 0.298 136 V C -1.384 174.702 176.094 -0.015 0.000 1.031 136 V CA -0.479 61.722 62.300 -0.164 0.000 0.871 136 V CB 0.913 32.623 31.823 -0.187 0.000 0.988 136 V HN 0.602 nan 8.190 nan 0.000 0.432 137 F N 4.233 124.203 119.950 0.033 0.000 2.613 137 F HA 1.054 5.581 4.527 0.000 0.000 0.310 137 F C -0.201 175.716 175.800 0.195 0.000 1.085 137 F CA -0.348 57.701 58.000 0.082 0.000 0.945 137 F CB 1.704 40.751 39.000 0.078 0.000 1.298 137 F HN 0.893 nan 8.300 nan 0.000 0.455 138 G N 1.071 110.117 108.800 0.410 0.000 2.322 138 G HA2 0.344 4.304 3.960 0.000 0.000 0.295 138 G HA3 0.344 4.304 3.960 0.000 0.000 0.295 138 G C -1.907 173.160 174.900 0.279 0.000 1.369 138 G CA -1.062 44.251 45.100 0.355 0.000 0.821 138 G HN 0.849 nan 8.290 nan 0.000 0.536 139 E N -0.649 119.700 120.200 0.249 0.000 2.425 139 E HA 0.251 4.601 4.350 0.000 0.000 0.258 139 E C -0.275 176.460 176.600 0.224 0.000 1.151 139 E CA -0.302 56.236 56.400 0.230 0.000 0.958 139 E CB 0.958 30.781 29.700 0.205 0.000 0.968 139 E HN 0.379 nan 8.360 nan 0.000 0.451 140 F N 0.606 120.618 119.950 0.102 0.000 2.607 140 F HA 0.179 4.706 4.527 0.000 0.000 0.374 140 F C 1.322 177.169 175.800 0.079 0.000 1.104 140 F CA 1.440 59.495 58.000 0.092 0.000 1.296 140 F CB 0.211 39.260 39.000 0.082 0.000 1.085 140 F HN 0.588 nan 8.300 nan 0.000 0.584 141 G N 2.952 111.526 108.800 -0.377 0.000 2.157 141 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 141 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 141 G C 0.856 175.734 174.900 -0.037 0.000 0.979 141 G CA 0.572 45.579 45.100 -0.156 0.000 0.650 141 G HN 1.335 nan 8.290 nan 0.000 0.529 142 S N -0.126 115.561 115.700 -0.022 0.000 2.660 142 S HA 0.402 4.872 4.470 0.000 0.000 0.223 142 S C 2.098 176.709 174.600 0.018 0.000 0.963 142 S CA 1.143 59.338 58.200 -0.008 0.000 0.932 142 S CB 0.099 63.296 63.200 -0.004 0.000 0.775 142 S HN 2.314 nan 8.310 nan 0.000 0.531 143 G N 2.655 111.464 108.800 0.016 0.000 2.143 143 G HA2 -0.363 3.597 3.960 0.000 0.000 0.248 143 G HA3 -0.363 3.597 3.960 0.000 0.000 0.248 143 G C 0.680 175.658 174.900 0.132 0.000 0.991 143 G CA 0.480 45.632 45.100 0.086 0.000 0.689 143 G HN 0.733 nan 8.290 nan 0.000 0.522 144 K N -1.066 119.393 120.400 0.097 0.000 2.288 144 K HA 0.038 4.358 4.320 0.000 0.000 0.201 144 K C 1.878 178.591 176.600 0.188 0.000 1.048 144 K CA 1.567 57.937 56.287 0.138 0.000 0.956 144 K CB -0.230 32.314 32.500 0.073 0.000 0.746 144 K HN 0.232 nan 8.250 nan 0.000 0.461 145 T N 1.122 115.776 114.554 0.167 0.000 3.043 145 T HA -0.005 4.345 4.350 0.000 0.000 0.263 145 T C 1.678 176.622 174.700 0.407 0.000 1.094 145 T CA 0.564 62.826 62.100 0.269 0.000 1.127 145 T CB 0.105 69.125 68.868 0.253 0.000 0.905 145 T HN 0.212 nan 8.240 nan 0.000 0.490 146 Q N 0.984 120.953 119.800 0.283 0.000 2.020 146 Q HA 0.117 4.457 4.340 0.000 0.000 0.198 146 Q C 2.382 178.509 176.000 0.211 0.000 0.974 146 Q CA 0.829 56.791 55.803 0.264 0.000 0.829 146 Q CB -0.807 28.022 28.738 0.152 0.000 0.894 146 Q HN 0.425 nan 8.270 nan 0.000 0.433 147 L N 0.492 121.789 121.223 0.124 0.000 2.081 147 L HA -0.249 4.091 4.340 0.000 0.000 0.212 147 L C 2.173 178.984 176.870 -0.098 0.000 1.080 147 L CA 1.424 56.251 54.840 -0.021 0.000 0.754 147 L CB -0.343 41.730 42.059 0.024 0.000 0.893 147 L HN 0.176 nan 8.230 nan 0.000 0.433 148 A N -1.009 121.850 122.820 0.064 0.000 1.873 148 A HA -0.270 4.050 4.320 0.000 0.000 0.215 148 A C 1.828 179.418 177.584 0.010 0.000 1.186 148 A CA 1.776 53.753 52.037 -0.099 0.000 0.616 148 A CB -0.874 18.090 19.000 -0.059 0.000 0.823 148 A HN 0.579 nan 8.150 nan 0.000 0.442 149 H N -0.529 118.746 119.070 0.341 0.000 2.319 149 H HA -0.085 4.471 4.556 0.000 0.000 0.299 149 H C 2.420 177.853 175.328 0.174 0.000 1.092 149 H CA 2.186 58.471 56.048 0.395 0.000 1.302 149 H CB -0.344 29.584 29.762 0.277 0.000 1.373 149 H HN 0.451 nan 8.280 nan 0.000 0.497 150 T N 0.967 115.625 114.554 0.175 0.000 2.607 150 T HA -0.168 4.182 4.350 0.000 0.000 0.267 150 T C 1.899 176.588 174.700 -0.018 0.000 1.049 150 T CA 1.295 63.421 62.100 0.044 0.000 1.162 150 T CB -0.406 68.437 68.868 -0.041 0.000 0.863 150 T HN 0.046 nan 8.240 nan 0.000 0.424 151 L N 1.246 122.391 121.223 -0.130 0.000 2.129 151 L HA -0.044 4.296 4.340 0.000 0.000 0.212 151 L C 2.689 179.505 176.870 -0.090 0.000 1.087 151 L CA 1.369 56.087 54.840 -0.204 0.000 0.757 151 L CB -1.354 40.430 42.059 -0.457 0.000 0.896 151 L HN 0.303 nan 8.230 nan 0.000 0.434 152 A N -1.741 121.096 122.820 0.027 0.000 2.168 152 A HA 0.074 4.394 4.320 0.000 0.000 0.215 152 A C 1.278 178.935 177.584 0.121 0.000 1.152 152 A CA 0.450 52.569 52.037 0.136 0.000 0.716 152 A CB -0.314 18.917 19.000 0.385 0.000 0.794 152 A HN 0.139 nan 8.150 nan 0.000 0.465 156 Q N 0.842 120.635 119.800 -0.012 0.000 2.187 156 Q HA 0.100 4.440 4.340 0.000 0.000 0.199 156 Q C 0.738 176.717 176.000 -0.035 0.000 0.957 156 Q CA 1.371 57.163 55.803 -0.019 0.000 0.857 156 Q CB 0.055 28.805 28.738 0.020 0.000 0.929 156 Q HN 0.730 nan 8.270 nan 0.000 0.453 157 L N -1.243 119.965 121.223 -0.025 0.000 2.453 157 L HA 0.415 4.755 4.340 0.000 0.000 0.261 157 L C -2.514 174.337 176.870 -0.032 0.000 1.179 157 L CA -2.375 52.449 54.840 -0.026 0.000 0.813 157 L CB -0.898 41.149 42.059 -0.019 0.000 1.110 157 L HN -0.281 nan 8.230 nan 0.000 0.466 158 P HA 0.058 nan 4.420 nan 0.000 0.267 158 P C -2.083 175.199 177.300 -0.030 0.000 1.201 158 P CA -0.621 62.461 63.100 -0.030 0.000 0.775 158 P CB -0.131 31.555 31.700 -0.024 0.000 0.854 159 P HA -0.218 nan 4.420 nan 0.000 0.216 159 P C 0.920 178.202 177.300 -0.029 0.000 1.153 159 P CA 1.696 64.778 63.100 -0.031 0.000 0.858 159 P CB -0.156 31.527 31.700 -0.028 0.000 0.789 160 E N -0.437 119.748 120.200 -0.024 0.000 2.333 160 E HA -0.153 4.197 4.350 0.000 0.000 0.198 160 E C 1.381 177.968 176.600 -0.022 0.000 1.007 160 E CA 0.937 57.324 56.400 -0.022 0.000 0.845 160 E CB -0.753 28.936 29.700 -0.018 0.000 0.766 160 E HN 0.503 nan 8.360 nan 0.000 0.507 161 E N -0.815 119.370 120.200 -0.024 0.000 2.481 161 E HA 0.221 4.571 4.350 0.000 0.000 0.198 161 E C 0.611 177.192 176.600 -0.030 0.000 1.027 161 E CA 0.317 56.702 56.400 -0.024 0.000 0.900 161 E CB 0.755 30.442 29.700 -0.022 0.000 0.993 161 E HN 0.275 nan 8.360 nan 0.000 0.482 162 G N 1.084 109.864 108.800 -0.035 0.000 2.141 162 G HA2 -0.165 3.795 3.960 0.000 0.000 0.164 162 G HA3 -0.165 3.795 3.960 0.000 0.000 0.164 162 G C 0.297 175.168 174.900 -0.048 0.000 1.009 162 G CA -0.330 44.744 45.100 -0.043 0.000 0.677 162 G HN 0.468 nan 8.290 nan 0.000 0.508 163 G N -1.390 107.384 108.800 -0.043 0.000 3.135 163 G HA2 0.760 4.720 3.960 0.000 0.000 0.159 163 G HA3 0.760 4.720 3.960 0.000 0.000 0.159 163 G C 0.321 175.195 174.900 -0.044 0.000 1.244 163 G CA -0.276 44.798 45.100 -0.045 0.000 0.965 163 G HN 0.823 nan 8.290 nan 0.000 0.599 164 L N -0.279 120.919 121.223 -0.042 0.000 4.061 164 L HA 0.198 4.538 4.340 0.000 0.000 0.403 164 L C -0.196 176.649 176.870 -0.043 0.000 1.233 164 L CA -0.397 54.419 54.840 -0.040 0.000 1.323 164 L CB 0.272 42.307 42.059 -0.040 0.000 1.460 164 L HN 0.465 nan 8.230 nan 0.000 0.601 165 N N 2.009 120.680 118.700 -0.049 0.000 2.689 165 N HA -0.155 4.585 4.740 0.000 0.000 0.263 165 N C 0.115 175.581 175.510 -0.073 0.000 0.987 165 N CA 1.241 54.251 53.050 -0.066 0.000 0.782 165 N CB -0.566 37.884 38.487 -0.061 0.000 0.903 165 N HN 0.600 nan 8.380 nan 0.000 0.547 166 G N -1.258 107.506 108.800 -0.061 0.000 2.658 166 G HA2 0.644 4.604 3.960 0.000 0.000 0.292 166 G HA3 0.644 4.604 3.960 0.000 0.000 0.292 166 G C -0.370 174.522 174.900 -0.012 0.000 1.320 166 G CA -0.333 44.740 45.100 -0.045 0.000 0.933 166 G HN 0.131 nan 8.290 nan 0.000 0.476 167 S N -1.919 113.798 115.700 0.029 0.000 2.686 167 S HA 0.718 5.188 4.470 0.000 0.000 0.270 167 S C -0.339 174.323 174.600 0.104 0.000 1.194 167 S CA -0.417 57.865 58.200 0.136 0.000 0.990 167 S CB 1.552 64.849 63.200 0.162 0.000 1.029 167 S HN 0.554 nan 8.310 nan 0.000 0.560 168 V N 1.664 121.687 119.914 0.181 0.000 2.808 168 V HA 0.443 4.563 4.120 0.000 0.000 0.308 168 V C -1.139 175.050 176.094 0.159 0.000 1.099 168 V CA -0.634 61.743 62.300 0.128 0.000 0.920 168 V CB 1.849 33.762 31.823 0.149 0.000 1.014 168 V HN 0.640 nan 8.190 nan 0.000 0.425 169 I N 3.624 124.227 120.570 0.054 0.000 2.362 169 I HA 0.376 4.546 4.170 0.000 0.000 0.289 169 I C -0.980 175.163 176.117 0.043 0.000 0.994 169 I CA -0.343 60.983 61.300 0.042 0.000 1.158 169 I CB 1.669 39.640 38.000 -0.049 0.000 1.315 169 I HN 0.737 nan 8.210 nan 0.000 0.451 170 W N 8.278 129.477 121.300 -0.168 0.000 2.475 170 W HA 0.432 5.092 4.660 0.000 0.000 0.320 170 W C -1.351 175.037 176.519 -0.218 0.000 1.022 170 W CA -0.897 56.298 57.345 -0.250 0.000 1.240 170 W CB 1.514 30.673 29.460 -0.502 0.000 1.328 170 W HN 0.178 nan 8.180 nan 0.000 0.439 171 I N 5.435 126.066 120.570 0.101 0.000 2.291 171 I HA 0.055 4.225 4.170 0.000 0.000 0.290 171 I C -0.103 176.111 176.117 0.162 0.000 1.050 171 I CA -0.368 60.972 61.300 0.066 0.000 1.245 171 I CB 0.595 38.580 38.000 -0.026 0.000 1.405 171 I HN 0.285 nan 8.210 nan 0.000 0.478 172 D N 4.261 124.773 120.400 0.187 0.000 2.280 172 D HA 0.307 4.947 4.640 0.000 0.000 0.236 172 D C 1.072 177.399 176.300 0.045 0.000 1.082 172 D CA -0.152 53.970 54.000 0.204 0.000 0.834 172 D CB 1.463 42.380 40.800 0.194 0.000 1.100 172 D HN 0.643 nan 8.370 nan 0.000 0.486 173 T N 0.048 114.613 114.554 0.020 0.000 2.990 173 T HA 0.130 4.480 4.350 0.000 0.000 0.249 173 T C 0.842 175.549 174.700 0.012 0.000 1.039 173 T CA 0.011 62.048 62.100 -0.105 0.000 1.036 173 T CB 0.040 68.672 68.868 -0.394 0.000 0.994 173 T HN 0.363 nan 8.240 nan 0.000 0.489 174 E N 1.425 121.679 120.200 0.089 0.000 2.499 174 E HA 0.253 4.603 4.350 0.000 0.000 0.199 174 E C -0.086 176.624 176.600 0.183 0.000 1.016 174 E CA -0.443 56.048 56.400 0.152 0.000 0.933 174 E CB -0.018 29.772 29.700 0.150 0.000 1.050 174 E HN 0.448 nan 8.360 nan 0.000 0.462 175 N N 1.304 120.117 118.700 0.188 0.000 2.725 175 N HA -0.179 4.561 4.740 0.000 0.000 0.251 175 N C 0.261 175.871 175.510 0.167 0.000 1.031 175 N CA 1.252 54.411 53.050 0.182 0.000 0.720 175 N CB -1.021 37.576 38.487 0.184 0.000 0.930 175 N HN 0.297 nan 8.380 nan 0.000 0.543 176 T N -3.705 110.971 114.554 0.204 0.000 3.085 176 T HA 0.182 4.532 4.350 0.000 0.000 0.264 176 T C 0.176 175.034 174.700 0.263 0.000 1.019 176 T CA -0.482 61.747 62.100 0.216 0.000 0.910 176 T CB -0.202 68.811 68.868 0.241 0.000 1.059 176 T HN 0.291 nan 8.240 nan 0.000 0.542 177 F N 3.918 123.865 119.950 -0.005 0.000 2.444 177 F HA 0.558 5.085 4.527 0.000 0.000 0.360 177 F C -0.113 175.619 175.800 -0.113 0.000 1.106 177 F CA -1.768 56.089 58.000 -0.239 0.000 1.170 177 F CB 0.491 39.032 39.000 -0.764 0.000 1.113 177 F HN -0.162 nan 8.300 nan 0.000 0.521 178 R N 8.820 128.988 120.500 -0.553 0.000 2.287 178 R HA 0.232 4.572 4.340 0.000 0.000 0.316 178 R C -1.921 173.846 176.300 -0.888 0.000 1.050 178 R CA -2.148 53.560 56.100 -0.652 0.000 0.983 178 R CB 0.657 30.727 30.300 -0.382 0.000 1.140 178 R HN 0.432 nan 8.270 nan 0.000 0.528 179 P HA -0.152 nan 4.420 nan 0.000 0.219 179 P C 0.235 177.339 177.300 -0.327 0.000 1.146 179 P CA 1.162 63.858 63.100 -0.674 0.000 0.808 179 P CB 0.630 32.070 31.700 -0.433 0.000 0.779 180 E N 0.067 120.086 120.200 -0.301 0.000 2.106 180 E HA -0.172 4.178 4.350 0.000 0.000 0.192 180 E C 2.225 178.717 176.600 -0.180 0.000 0.984 180 E CA 0.952 57.237 56.400 -0.192 0.000 0.806 180 E CB -0.672 28.929 29.700 -0.166 0.000 0.750 180 E HN 0.061 nan 8.360 nan 0.000 0.458 181 R N 0.952 121.302 120.500 -0.251 0.000 2.189 181 R HA -0.002 4.338 4.340 0.000 0.000 0.223 181 R C 1.674 177.887 176.300 -0.145 0.000 1.092 181 R CA 0.969 56.922 56.100 -0.244 0.000 0.989 181 R CB -0.446 29.585 30.300 -0.448 0.000 0.876 181 R HN 0.248 nan 8.270 nan 0.000 0.457 182 I N 0.181 120.697 120.570 -0.090 0.000 2.202 182 I HA -0.242 3.928 4.170 0.000 0.000 0.242 182 I C 2.182 178.300 176.117 0.002 0.000 1.091 182 I CA 1.123 62.441 61.300 0.031 0.000 1.368 182 I CB -0.272 37.775 38.000 0.079 0.000 1.058 182 I HN 0.145 nan 8.210 nan 0.000 0.410 183 R N 0.769 121.248 120.500 -0.034 0.000 2.082 183 R HA -0.226 4.114 4.340 0.000 0.000 0.234 183 R C 1.979 178.262 176.300 -0.027 0.000 1.136 183 R CA 1.395 57.478 56.100 -0.029 0.000 0.935 183 R CB -0.891 29.381 30.300 -0.046 0.000 0.842 183 R HN 0.423 nan 8.270 nan 0.000 0.430 184 E N 0.585 120.758 120.200 -0.045 0.000 2.492 184 E HA -0.156 4.194 4.350 0.000 0.000 0.204 184 E C 1.391 177.978 176.600 -0.023 0.000 1.073 184 E CA 0.686 57.063 56.400 -0.038 0.000 0.887 184 E CB 0.091 29.759 29.700 -0.055 0.000 0.813 184 E HN 0.401 nan 8.360 nan 0.000 0.562 185 I N -1.407 119.156 120.570 -0.012 0.000 3.873 185 I HA 0.054 4.224 4.170 0.000 0.000 0.284 185 I C 2.147 178.270 176.117 0.010 0.000 1.186 185 I CA 0.497 61.799 61.300 0.004 0.000 1.362 185 I CB -0.273 37.740 38.000 0.022 0.000 1.432 185 I HN 0.011 nan 8.210 nan 0.000 0.454 186 A N 1.782 124.612 122.820 0.016 0.000 1.830 186 A HA -0.245 4.075 4.320 0.000 0.000 0.214 186 A C 1.630 179.219 177.584 0.009 0.000 1.218 186 A CA 1.648 53.696 52.037 0.019 0.000 0.628 186 A CB -1.240 17.775 19.000 0.026 0.000 0.860 186 A HN 0.599 nan 8.150 nan 0.000 0.454 187 Q N 0.003 119.804 119.800 0.003 0.000 2.892 187 Q HA 0.195 4.535 4.340 0.000 0.000 0.237 187 Q C 0.029 176.027 176.000 -0.004 0.000 1.157 187 Q CA 0.999 56.801 55.803 -0.001 0.000 0.939 187 Q CB -0.723 28.012 28.738 -0.005 0.000 1.715 187 Q HN 0.757 nan 8.270 nan 0.000 0.451 188 N N 0.400 119.099 118.700 -0.002 0.000 1.850 188 N HA 0.035 4.775 4.740 0.000 0.000 0.230 188 N C -0.042 175.467 175.510 -0.002 0.000 1.419 188 N CA -0.085 52.962 53.050 -0.004 0.000 0.762 188 N CB 0.647 39.130 38.487 -0.007 0.000 1.047 188 N HN 0.393 nan 8.380 nan 0.000 0.503 189 R N 0.088 120.588 120.500 -0.000 0.000 2.637 189 R HA 0.452 4.792 4.340 0.000 0.000 0.446 189 R C -0.144 176.156 176.300 -0.001 0.000 1.024 189 R CA 0.034 56.133 56.100 -0.001 0.000 1.080 189 R CB 0.513 30.812 30.300 -0.002 0.000 1.421 189 R HN 0.022 nan 8.270 nan 0.000 0.593 190 G N 1.446 110.246 108.800 0.000 0.000 3.285 190 G HA2 -0.067 3.893 3.960 0.000 0.000 0.685 190 G HA3 -0.067 3.893 3.960 0.000 0.000 0.685 190 G C -0.719 174.183 174.900 0.004 0.000 0.938 190 G CA -0.256 44.844 45.100 0.001 0.000 0.778 190 G HN 0.357 nan 8.290 nan 0.000 0.515 191 L N 0.625 121.852 121.223 0.006 0.000 5.236 191 L HA 0.050 4.390 4.340 0.000 0.000 0.226 191 L C -0.559 176.319 176.870 0.013 0.000 1.071 191 L CA -0.661 54.186 54.840 0.012 0.000 0.816 191 L CB 0.678 42.747 42.059 0.017 0.000 1.403 191 L HN 1.021 nan 8.230 nan 0.000 0.249 192 D N 5.149 125.559 120.400 0.018 0.000 2.339 192 D HA 0.229 4.869 4.640 0.000 0.000 0.256 192 D C -1.298 175.014 176.300 0.019 0.000 1.214 192 D CA -1.395 52.615 54.000 0.016 0.000 0.877 192 D CB 1.185 41.996 40.800 0.019 0.000 1.111 192 D HN 0.223 nan 8.370 nan 0.000 0.478 193 P HA -0.167 nan 4.420 nan 0.000 0.217 193 P C 0.877 178.177 177.300 0.001 0.000 1.150 193 P CA 0.958 64.062 63.100 0.006 0.000 0.832 193 P CB 0.230 31.926 31.700 -0.007 0.000 0.787 194 D N -0.421 119.976 120.400 -0.006 0.000 2.309 194 D HA -0.179 4.461 4.640 0.000 0.000 0.212 194 D C 1.914 178.203 176.300 -0.019 0.000 0.968 194 D CA 0.892 54.882 54.000 -0.018 0.000 0.882 194 D CB -0.186 40.603 40.800 -0.018 0.000 0.918 194 D HN 0.027 nan 8.370 nan 0.000 0.503 195 E N -0.991 119.217 120.200 0.013 0.000 2.251 195 E HA 0.023 4.373 4.350 0.000 0.000 0.194 195 E C 2.071 178.730 176.600 0.099 0.000 0.964 195 E CA 0.465 56.891 56.400 0.044 0.000 0.868 195 E CB 0.142 29.897 29.700 0.090 0.000 0.828 195 E HN 0.171 nan 8.360 nan 0.000 0.481 196 V N 1.033 121.005 119.914 0.097 0.000 2.255 196 V HA -0.237 3.883 4.120 0.000 0.000 0.247 196 V C 2.186 178.330 176.094 0.083 0.000 1.051 196 V CA 1.565 63.943 62.300 0.129 0.000 1.018 196 V CB -0.809 31.067 31.823 0.088 0.000 0.641 196 V HN 0.229 nan 8.190 nan 0.000 0.445 197 L N -0.221 121.015 121.223 0.020 0.000 2.786 197 L HA -0.026 4.314 4.340 0.000 0.000 0.250 197 L C 1.913 178.699 176.870 -0.140 0.000 1.151 197 L CA 1.000 55.827 54.840 -0.022 0.000 0.910 197 L CB -0.660 41.383 42.059 -0.026 0.000 1.082 197 L HN 0.359 nan 8.230 nan 0.000 0.433 198 K N -1.386 118.879 120.400 -0.224 0.000 2.374 198 K HA 0.151 4.471 4.320 0.000 0.000 0.202 198 K C 0.469 176.647 176.600 -0.703 0.000 1.040 198 K CA 0.018 56.032 56.287 -0.454 0.000 1.085 198 K CB 0.575 32.798 32.500 -0.461 0.000 0.873 198 K HN 0.289 nan 8.250 nan 0.000 0.539 199 H N -0.139 118.912 119.070 -0.032 0.000 2.575 199 H HA 0.322 4.878 4.556 0.000 0.000 0.256 199 H C -0.566 174.866 175.328 0.172 0.000 1.162 199 H CA -0.063 56.057 56.048 0.119 0.000 0.969 199 H CB 0.606 30.435 29.762 0.111 0.000 1.796 199 H HN -0.010 nan 8.280 nan 0.000 0.607 200 I N 1.073 121.656 120.570 0.023 0.000 2.533 200 I HA 0.221 4.391 4.170 0.000 0.000 0.290 200 I C -1.242 174.809 176.117 -0.109 0.000 1.056 200 I CA -0.889 60.478 61.300 0.111 0.000 1.057 200 I CB 2.116 40.175 38.000 0.099 0.000 1.240 200 I HN -0.083 nan 8.210 nan 0.000 0.423 201 Y N 5.225 125.511 120.300 -0.023 0.000 2.326 201 Y HA 0.531 5.082 4.550 0.000 0.000 0.329 201 Y C -0.014 175.838 175.900 -0.082 0.000 0.973 201 Y CA -1.116 56.959 58.100 -0.041 0.000 1.162 201 Y CB 1.722 40.167 38.460 -0.025 0.000 1.147 201 Y HN 0.223 nan 8.280 nan 0.000 0.456 202 V N -0.002 119.901 119.914 -0.019 0.000 2.975 202 V HA 1.044 5.164 4.120 0.000 0.000 0.318 202 V C -0.215 175.868 176.094 -0.019 0.000 1.077 202 V CA -1.275 60.967 62.300 -0.096 0.000 1.000 202 V CB 1.678 33.318 31.823 -0.304 0.000 1.066 202 V HN 0.866 nan 8.190 nan 0.000 0.452 203 A N 1.979 124.777 122.820 -0.036 0.000 2.488 203 A HA 0.730 5.050 4.320 0.000 0.000 0.295 203 A C -0.572 176.937 177.584 -0.125 0.000 1.045 203 A CA -0.857 51.139 52.037 -0.069 0.000 0.703 203 A CB 1.578 20.524 19.000 -0.090 0.000 1.271 203 A HN 0.738 nan 8.150 nan 0.000 0.400 204 R N 1.258 121.641 120.500 -0.195 0.000 2.254 204 R HA 0.559 4.899 4.340 0.000 0.000 0.318 204 R C -0.090 175.815 176.300 -0.658 0.000 1.031 204 R CA -0.063 55.843 56.100 -0.324 0.000 0.905 204 R CB 1.658 31.791 30.300 -0.279 0.000 1.050 204 R HN 0.825 nan 8.270 nan 0.000 0.456 205 A N 3.803 126.348 122.820 -0.459 0.000 2.260 205 A HA 0.394 4.714 4.320 0.000 0.000 0.314 205 A C 0.234 177.844 177.584 0.044 0.000 1.257 205 A CA -0.585 51.211 52.037 -0.403 0.000 0.871 205 A CB 0.099 18.959 19.000 -0.234 0.000 1.166 205 A HN 0.828 nan 8.150 nan 0.000 0.522 206 F N 1.491 121.817 119.950 0.627 0.000 2.776 206 F HA 0.114 4.641 4.527 0.000 0.000 0.300 206 F C 0.936 176.717 175.800 -0.032 0.000 1.116 206 F CA 0.338 58.529 58.000 0.318 0.000 1.375 206 F CB 0.232 39.318 39.000 0.144 0.000 1.109 206 F HN 0.784 nan 8.300 nan 0.000 0.585 207 N N -3.138 115.636 118.700 0.123 0.000 3.355 207 N HA 0.066 4.806 4.740 0.000 0.000 0.238 207 N C 0.032 175.577 175.510 0.059 0.000 1.466 207 N CA -0.268 52.568 53.050 -0.358 0.000 0.882 207 N CB 0.519 38.868 38.487 -0.232 0.000 1.406 207 N HN -0.298 nan 8.380 nan 0.000 0.500 208 S N -0.073 115.533 115.700 -0.158 0.000 2.368 208 S HA -0.179 4.291 4.470 0.000 0.000 0.226 208 S C 1.234 175.726 174.600 -0.181 0.000 1.044 208 S CA 1.593 59.563 58.200 -0.383 0.000 1.062 208 S CB -0.711 62.107 63.200 -0.637 0.000 0.931 208 S HN 0.638 nan 8.310 nan 0.000 0.440 209 N N 0.576 119.241 118.700 -0.059 0.000 2.149 209 N HA -0.143 4.597 4.740 0.000 0.000 0.188 209 N C 1.590 177.148 175.510 0.081 0.000 1.019 209 N CA 1.147 54.209 53.050 0.020 0.000 0.857 209 N CB -0.715 37.793 38.487 0.034 0.000 0.997 209 N HN 0.645 nan 8.380 nan 0.000 0.426 210 H N 0.693 119.752 119.070 -0.020 0.000 2.293 210 H HA -0.058 4.498 4.556 0.000 0.000 0.300 210 H C 1.174 176.493 175.328 -0.015 0.000 1.082 210 H CA 0.760 56.808 56.048 -0.001 0.000 1.308 210 H CB 0.255 30.029 29.762 0.021 0.000 1.375 210 H HN 0.264 nan 8.280 nan 0.000 0.495 214 L N 0.021 121.243 121.223 -0.002 0.000 2.456 214 L HA -0.094 4.246 4.340 0.000 0.000 0.224 214 L C 1.971 178.844 176.870 0.004 0.000 1.148 214 L CA 0.739 55.558 54.840 -0.035 0.000 0.825 214 L CB -0.143 41.841 42.059 -0.124 0.000 0.937 214 L HN 0.178 nan 8.230 nan 0.000 0.450 215 V N -1.588 118.357 119.914 0.053 0.000 2.825 215 V HA -0.124 3.996 4.120 0.000 0.000 0.246 215 V C 2.164 178.279 176.094 0.034 0.000 1.068 215 V CA 0.688 63.015 62.300 0.044 0.000 1.088 215 V CB 0.044 31.916 31.823 0.082 0.000 0.733 215 V HN 0.282 nan 8.190 nan 0.000 0.468 216 Q N -0.006 119.825 119.800 0.052 0.000 2.226 216 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 216 Q C 2.092 178.106 176.000 0.024 0.000 0.975 216 Q CA 1.407 57.237 55.803 0.045 0.000 0.866 216 Q CB -0.037 28.732 28.738 0.053 0.000 0.915 216 Q HN 0.512 nan 8.270 nan 0.000 0.440 217 Q N -2.317 117.491 119.800 0.014 0.000 2.317 217 Q HA 0.309 4.649 4.340 0.000 0.000 0.220 217 Q C 1.189 177.170 176.000 -0.032 0.000 0.873 217 Q CA 0.702 56.504 55.803 -0.003 0.000 0.936 217 Q CB 0.565 29.308 28.738 0.008 0.000 1.105 217 Q HN 0.321 nan 8.270 nan 0.000 0.520 218 A N 0.789 123.586 122.820 -0.038 0.000 2.239 218 A HA -0.121 4.199 4.320 0.000 0.000 0.209 218 A C 1.884 179.396 177.584 -0.120 0.000 1.171 218 A CA 1.110 53.102 52.037 -0.074 0.000 0.768 218 A CB -0.136 18.826 19.000 -0.064 0.000 0.790 218 A HN 0.351 nan 8.150 nan 0.000 0.478 219 E N -0.044 120.097 120.200 -0.098 0.000 2.042 219 E HA -0.151 4.199 4.350 0.000 0.000 0.189 219 E C 1.100 177.598 176.600 -0.169 0.000 0.974 219 E CA 0.776 57.087 56.400 -0.149 0.000 0.806 219 E CB -0.095 29.582 29.700 -0.038 0.000 0.769 219 E HN 0.373 nan 8.360 nan 0.000 0.451 220 D N 0.557 120.901 120.400 -0.093 0.000 2.203 220 D HA -0.200 4.440 4.640 0.000 0.000 0.199 220 D C 1.762 177.991 176.300 -0.118 0.000 0.997 220 D CA 1.196 55.148 54.000 -0.080 0.000 0.863 220 D CB -0.046 40.729 40.800 -0.042 0.000 0.928 220 D HN 0.073 nan 8.370 nan 0.000 0.458 221 K N -0.201 120.107 120.400 -0.153 0.000 2.186 221 K HA -0.011 4.309 4.320 0.000 0.000 0.202 221 K C 1.608 178.050 176.600 -0.262 0.000 1.052 221 K CA 0.388 56.553 56.287 -0.204 0.000 0.965 221 K CB 0.088 32.449 32.500 -0.232 0.000 0.746 221 K HN -0.048 nan 8.250 nan 0.000 0.457 222 I N 1.344 121.734 120.570 -0.300 0.000 2.617 222 I HA -0.075 4.095 4.170 0.000 0.000 0.256 222 I C 1.894 177.798 176.117 -0.356 0.000 1.167 222 I CA 1.110 62.187 61.300 -0.371 0.000 1.469 222 I CB -0.637 37.034 38.000 -0.548 0.000 1.098 222 I HN 0.149 nan 8.210 nan 0.000 0.436 223 K N 0.371 120.588 120.400 -0.306 0.000 2.439 223 K HA -0.135 4.185 4.320 0.000 0.000 0.197 223 K C 1.624 178.171 176.600 -0.089 0.000 1.041 223 K CA 0.860 57.050 56.287 -0.161 0.000 0.970 223 K CB 0.391 32.839 32.500 -0.088 0.000 0.773 223 K HN 0.063 nan 8.250 nan 0.000 0.479 224 E N 0.255 120.386 120.200 -0.116 0.000 2.065 224 E HA 0.018 4.368 4.350 0.000 0.000 0.191 224 E C 1.391 177.949 176.600 -0.070 0.000 0.960 224 E CA 0.594 56.947 56.400 -0.079 0.000 0.824 224 E CB -0.127 29.520 29.700 -0.088 0.000 0.793 224 E HN 0.104 nan 8.360 nan 0.000 0.459 225 L N 1.292 122.451 121.223 -0.107 0.000 2.633 225 L HA -0.044 4.296 4.340 0.000 0.000 0.235 225 L C 1.956 178.794 176.870 -0.052 0.000 1.163 225 L CA 0.421 55.217 54.840 -0.073 0.000 0.859 225 L CB -0.736 41.259 42.059 -0.107 0.000 0.973 225 L HN 0.112 nan 8.230 nan 0.000 0.451 226 L N 0.134 121.323 121.223 -0.056 0.000 1.955 226 L HA -0.185 4.155 4.340 0.000 0.000 0.213 226 L C 0.869 177.742 176.870 0.004 0.000 1.072 226 L CA 1.777 56.608 54.840 -0.015 0.000 0.755 226 L CB -0.447 41.619 42.059 0.012 0.000 0.888 226 L HN 0.323 nan 8.230 nan 0.000 0.432 227 N N -0.047 118.655 118.700 0.004 0.000 3.188 227 N HA 0.282 5.022 4.740 0.000 0.000 0.279 227 N C -0.778 174.735 175.510 0.005 0.000 1.213 227 N CA 0.408 53.463 53.050 0.008 0.000 1.138 227 N CB 0.160 38.653 38.487 0.011 0.000 1.417 227 N HN 0.562 nan 8.380 nan 0.000 0.526 228 T N -3.809 110.747 114.554 0.003 0.000 2.731 228 T HA 0.165 4.515 4.350 0.000 0.000 0.300 228 T C 0.314 175.014 174.700 0.000 0.000 1.283 228 T CA -0.871 61.234 62.100 0.007 0.000 1.005 228 T CB 1.110 69.988 68.868 0.016 0.000 1.420 228 T HN 0.097 nan 8.240 nan 0.000 0.503 229 D N 0.026 120.426 120.400 -0.000 0.000 2.269 229 D HA -0.061 4.579 4.640 0.000 0.000 0.208 229 D C 0.504 176.779 176.300 -0.041 0.000 0.963 229 D CA 0.387 54.377 54.000 -0.017 0.000 0.864 229 D CB 0.166 40.957 40.800 -0.015 0.000 0.936 229 D HN 0.545 nan 8.370 nan 0.000 0.505 230 R N 0.901 121.377 120.500 -0.040 0.000 2.547 230 R HA 0.373 4.713 4.340 0.000 0.000 0.280 230 R C -2.718 173.568 176.300 -0.023 0.000 1.630 230 R CA -1.455 54.604 56.100 -0.069 0.000 1.470 230 R CB 1.971 32.159 30.300 -0.186 0.000 1.178 230 R HN 0.094 nan 8.270 nan 0.000 0.591 231 P HA 0.076 nan 4.420 nan 0.000 0.277 231 P C -0.155 177.122 177.300 -0.039 0.000 1.271 231 P CA -0.535 62.546 63.100 -0.032 0.000 0.795 231 P CB 0.696 32.383 31.700 -0.021 0.000 1.101 232 V N 2.024 121.896 119.914 -0.070 0.000 2.555 232 V HA 0.085 4.205 4.120 0.000 0.000 0.286 232 V C 1.262 177.329 176.094 -0.045 0.000 1.044 232 V CA 0.729 62.986 62.300 -0.071 0.000 1.026 232 V CB 0.202 31.945 31.823 -0.133 0.000 0.981 232 V HN 0.562 nan 8.190 nan 0.000 0.480 233 K N 3.008 123.388 120.400 -0.032 0.000 2.529 233 K HA 0.342 4.662 4.320 0.000 0.000 0.215 233 K C -0.686 175.891 176.600 -0.038 0.000 1.286 233 K CA -0.167 56.103 56.287 -0.028 0.000 0.997 233 K CB 1.218 33.701 32.500 -0.029 0.000 1.063 233 K HN 0.462 nan 8.250 nan 0.000 0.590 234 L N 1.200 122.398 121.223 -0.043 0.000 2.438 234 L HA 0.507 4.847 4.340 0.000 0.000 0.270 234 L C -1.713 175.113 176.870 -0.073 0.000 0.972 234 L CA -0.699 54.103 54.840 -0.063 0.000 0.831 234 L CB 1.847 43.860 42.059 -0.077 0.000 1.273 234 L HN -0.031 nan 8.230 nan 0.000 0.405 235 L N 6.123 127.291 121.223 -0.092 0.000 2.372 235 L HA 0.626 4.966 4.340 0.000 0.000 0.273 235 L C -1.201 175.568 176.870 -0.168 0.000 0.989 235 L CA -0.274 54.496 54.840 -0.117 0.000 0.841 235 L CB 1.188 43.186 42.059 -0.101 0.000 1.225 235 L HN 0.616 nan 8.230 nan 0.000 0.414 236 I N 5.089 125.486 120.570 -0.289 0.000 2.392 236 I HA 0.412 4.582 4.170 0.000 0.000 0.295 236 I C -0.674 175.189 176.117 -0.424 0.000 0.985 236 I CA -0.849 60.176 61.300 -0.459 0.000 1.221 236 I CB 1.998 39.361 38.000 -1.062 0.000 1.366 236 I HN 0.240 nan 8.210 nan 0.000 0.467 237 V N 4.432 124.150 119.914 -0.327 0.000 2.398 237 V HA 0.312 4.432 4.120 0.000 0.000 0.282 237 V C -1.125 174.853 176.094 -0.192 0.000 1.014 237 V CA -0.370 61.807 62.300 -0.205 0.000 0.838 237 V CB 1.536 33.282 31.823 -0.128 0.000 1.018 237 V HN 0.701 nan 8.190 nan 0.000 0.432 238 D N 2.952 123.274 120.400 -0.130 0.000 2.575 238 D HA 0.412 5.052 4.640 0.000 0.000 0.250 238 D C -0.495 175.841 176.300 0.059 0.000 1.279 238 D CA 0.035 54.015 54.000 -0.034 0.000 0.925 238 D CB 2.152 42.947 40.800 -0.008 0.000 1.261 238 D HN 0.456 nan 8.370 nan 0.000 0.567 239 S N 2.931 118.638 115.700 0.011 0.000 2.617 239 S HA 0.324 4.794 4.470 0.000 0.000 0.283 239 S C 0.828 175.417 174.600 -0.019 0.000 1.189 239 S CA -0.718 57.477 58.200 -0.008 0.000 1.036 239 S CB 1.121 64.335 63.200 0.023 0.000 1.014 239 S HN 0.523 nan 8.310 nan 0.000 0.522 240 L N 4.212 125.432 121.223 -0.005 0.000 2.162 240 L HA 0.141 4.481 4.340 0.000 0.000 0.205 240 L C 2.341 179.314 176.870 0.172 0.000 1.086 240 L CA 2.418 57.295 54.840 0.061 0.000 0.778 240 L CB -0.734 41.311 42.059 -0.023 0.000 0.928 240 L HN 0.945 nan 8.230 nan 0.000 0.446 241 T N -4.545 110.078 114.554 0.116 0.000 3.040 241 T HA -0.016 4.334 4.350 0.000 0.000 0.252 241 T C 2.006 176.827 174.700 0.203 0.000 1.064 241 T CA 0.728 62.935 62.100 0.178 0.000 1.110 241 T CB -0.442 68.463 68.868 0.062 0.000 0.921 241 T HN 0.329 nan 8.240 nan 0.000 0.480 242 S N 1.936 117.705 115.700 0.115 0.000 2.422 242 S HA -0.413 4.057 4.470 0.000 0.000 0.248 242 S C 1.890 176.600 174.600 0.183 0.000 1.069 242 S CA 2.369 60.633 58.200 0.107 0.000 1.214 242 S CB -1.057 62.153 63.200 0.016 0.000 1.122 242 S HN 0.832 nan 8.310 nan 0.000 0.432 243 H N -1.292 117.811 119.070 0.054 0.000 2.387 243 H HA -0.025 4.531 4.556 0.000 0.000 0.299 243 H C 2.039 177.337 175.328 -0.051 0.000 1.090 243 H CA 1.546 57.564 56.048 -0.050 0.000 1.332 243 H CB -0.247 29.406 29.762 -0.182 0.000 1.386 243 H HN 0.473 nan 8.280 nan 0.000 0.516 244 F N 1.084 121.179 119.950 0.242 0.000 2.134 244 F HA -0.179 4.348 4.527 0.000 0.000 0.299 244 F C 2.521 178.475 175.800 0.257 0.000 1.097 244 F CA 1.352 59.506 58.000 0.257 0.000 1.264 244 F CB -0.062 38.992 39.000 0.090 0.000 1.001 244 F HN 0.143 nan 8.300 nan 0.000 0.479 245 R N -0.797 119.895 120.500 0.321 0.000 2.323 245 R HA 0.102 4.442 4.340 0.000 0.000 0.198 245 R C 1.082 177.482 176.300 0.167 0.000 0.988 245 R CA 1.130 57.358 56.100 0.213 0.000 1.041 245 R CB -0.350 30.034 30.300 0.141 0.000 0.926 245 R HN 0.031 nan 8.270 nan 0.000 0.476 246 S N 0.319 116.113 115.700 0.156 0.000 2.575 246 S HA 0.094 4.564 4.470 0.000 0.000 0.230 246 S C 0.959 175.564 174.600 0.009 0.000 1.062 246 S CA -0.130 58.119 58.200 0.081 0.000 0.913 246 S CB 0.538 63.787 63.200 0.081 0.000 0.837 246 S HN 0.441 nan 8.310 nan 0.000 0.487 247 E N 0.032 120.214 120.200 -0.031 0.000 2.400 247 E HA 0.056 4.406 4.350 0.000 0.000 0.195 247 E C -0.746 175.582 176.600 -0.454 0.000 1.012 247 E CA 0.475 56.717 56.400 -0.264 0.000 0.875 247 E CB 0.194 29.654 29.700 -0.400 0.000 0.859 247 E HN 0.474 nan 8.360 nan 0.000 0.498 248 Y N 0.380 120.709 120.300 0.049 0.000 2.721 248 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 248 Y C 0.692 176.623 175.900 0.051 0.000 1.003 248 Y CA -0.308 57.828 58.100 0.060 0.000 1.275 248 Y CB 0.494 39.013 38.460 0.099 0.000 1.097 248 Y HN -0.060 nan 8.280 nan 0.000 0.514 249 I N 0.014 120.638 120.570 0.090 0.000 4.398 249 I HA 0.211 4.381 4.170 0.000 0.000 0.310 249 I C 1.609 177.761 176.117 0.060 0.000 1.232 249 I CA -0.212 61.132 61.300 0.073 0.000 1.312 249 I CB 0.049 38.071 38.000 0.037 0.000 1.347 249 I HN 0.642 nan 8.210 nan 0.000 0.454 250 G N 2.457 111.280 108.800 0.037 0.000 2.497 250 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 250 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 250 G C 0.321 175.250 174.900 0.048 0.000 1.190 250 G CA 0.072 45.192 45.100 0.033 0.000 0.857 250 G HN 0.373 nan 8.290 nan 0.000 0.526 251 R N 1.492 122.013 120.500 0.035 0.000 2.561 251 R HA 0.263 4.603 4.340 0.000 0.000 0.347 251 R C 1.139 177.464 176.300 0.043 0.000 0.916 251 R CA 0.981 57.102 56.100 0.035 0.000 1.063 251 R CB -0.848 29.467 30.300 0.025 0.000 0.916 251 R HN 1.669 nan 8.270 nan 0.000 0.410 252 G N 2.769 111.599 108.800 0.050 0.000 2.401 252 G HA2 -0.196 3.764 3.960 0.000 0.000 0.283 252 G HA3 -0.196 3.764 3.960 0.000 0.000 0.283 252 G C 0.223 175.169 174.900 0.075 0.000 1.117 252 G CA -0.035 45.096 45.100 0.053 0.000 1.051 252 G HN 0.801 nan 8.290 nan 0.000 0.510 253 A N -0.299 122.582 122.820 0.102 0.000 2.141 253 A HA 0.569 4.889 4.320 0.000 0.000 0.201 253 A C 2.131 179.801 177.584 0.143 0.000 1.344 253 A CA 1.359 53.498 52.037 0.170 0.000 0.971 253 A CB -0.126 19.016 19.000 0.237 0.000 1.035 253 A HN 1.245 nan 8.150 nan 0.000 0.480 254 L N 0.723 122.005 121.223 0.100 0.000 2.064 254 L HA -0.273 4.067 4.340 0.000 0.000 0.216 254 L C 2.645 179.522 176.870 0.010 0.000 1.077 254 L CA 2.397 57.270 54.840 0.055 0.000 0.766 254 L CB -0.800 41.287 42.059 0.048 0.000 0.890 254 L HN 0.440 nan 8.230 nan 0.000 0.435 255 A N -1.238 121.593 122.820 0.018 0.000 1.841 255 A HA -0.288 4.032 4.320 0.000 0.000 0.216 255 A C 2.296 179.864 177.584 -0.026 0.000 1.199 255 A CA 1.838 53.874 52.037 -0.002 0.000 0.621 255 A CB -0.912 18.095 19.000 0.011 0.000 0.835 255 A HN 0.539 nan 8.150 nan 0.000 0.445 256 E N -0.762 119.437 120.200 -0.002 0.000 2.171 256 E HA -0.265 4.085 4.350 0.000 0.000 0.197 256 E C 2.281 178.761 176.600 -0.200 0.000 0.997 256 E CA 1.271 57.657 56.400 -0.023 0.000 0.810 256 E CB -0.118 29.637 29.700 0.091 0.000 0.738 256 E HN 0.543 nan 8.360 nan 0.000 0.467 257 R N -0.005 120.309 120.500 -0.309 0.000 2.080 257 R HA -0.194 4.146 4.340 0.000 0.000 0.236 257 R C 2.407 178.506 176.300 -0.335 0.000 1.137 257 R CA 1.810 57.566 56.100 -0.574 0.000 0.943 257 R CB 0.025 30.139 30.300 -0.311 0.000 0.846 257 R HN 0.147 nan 8.270 nan 0.000 0.431 258 Q N 0.212 119.903 119.800 -0.183 0.000 2.050 258 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 258 Q C 1.980 177.930 176.000 -0.083 0.000 0.980 258 Q CA 1.387 57.127 55.803 -0.105 0.000 0.840 258 Q CB -0.418 28.291 28.738 -0.048 0.000 0.898 258 Q HN 0.300 nan 8.270 nan 0.000 0.424 259 Q N 0.561 120.314 119.800 -0.077 0.000 2.515 259 Q HA -0.084 4.256 4.340 0.000 0.000 0.215 259 Q C 1.154 177.133 176.000 -0.036 0.000 0.983 259 Q CA 1.199 56.976 55.803 -0.043 0.000 0.905 259 Q CB 0.183 28.906 28.738 -0.025 0.000 0.961 259 Q HN 0.327 nan 8.270 nan 0.000 0.503 260 K N -1.848 118.502 120.400 -0.083 0.000 2.367 260 K HA 0.082 4.402 4.320 0.000 0.000 0.198 260 K C 1.443 177.962 176.600 -0.135 0.000 1.132 260 K CA 0.090 56.359 56.287 -0.030 0.000 0.941 260 K CB 0.056 32.586 32.500 0.049 0.000 1.052 260 K HN 0.067 nan 8.250 nan 0.000 0.507 261 L N 1.653 122.636 121.223 -0.400 0.000 2.201 261 L HA -0.004 4.336 4.340 0.000 0.000 0.212 261 L C 2.044 178.763 176.870 -0.251 0.000 1.105 261 L CA 1.471 55.912 54.840 -0.665 0.000 0.775 261 L CB -0.315 41.301 42.059 -0.738 0.000 0.913 261 L HN 0.126 nan 8.230 nan 0.000 0.440 262 A N -1.278 121.502 122.820 -0.067 0.000 2.016 262 A HA -0.089 4.231 4.320 0.000 0.000 0.217 262 A C 2.325 179.940 177.584 0.052 0.000 1.162 262 A CA 1.033 53.117 52.037 0.078 0.000 0.662 262 A CB -0.403 18.667 19.000 0.116 0.000 0.812 262 A HN 0.320 nan 8.150 nan 0.000 0.450 263 K N -0.668 119.755 120.400 0.038 0.000 2.243 263 K HA -0.083 4.237 4.320 0.000 0.000 0.201 263 K C 1.674 178.337 176.600 0.106 0.000 1.051 263 K CA 0.984 57.309 56.287 0.064 0.000 0.970 263 K CB -0.431 32.107 32.500 0.063 0.000 0.755 263 K HN 0.785 nan 8.250 nan 0.000 0.465 264 H N -0.072 118.981 119.070 -0.027 0.000 2.284 264 H HA -0.085 4.471 4.556 0.000 0.000 0.304 264 H C 1.885 177.183 175.328 -0.050 0.000 1.069 264 H CA 1.083 57.120 56.048 -0.018 0.000 1.327 264 H CB 0.352 30.096 29.762 -0.029 0.000 1.387 264 H HN -0.009 nan 8.280 nan 0.000 0.498 265 L N 1.253 122.404 121.223 -0.119 0.000 2.081 265 L HA -0.183 4.157 4.340 0.000 0.000 0.212 265 L C 2.872 179.706 176.870 -0.060 0.000 1.080 265 L CA 1.795 56.517 54.840 -0.197 0.000 0.754 265 L CB -1.193 40.781 42.059 -0.141 0.000 0.893 265 L HN 0.386 nan 8.230 nan 0.000 0.433 266 A N -1.182 121.671 122.820 0.056 0.000 1.933 266 A HA -0.203 4.117 4.320 0.000 0.000 0.218 266 A C 2.036 179.658 177.584 0.063 0.000 1.175 266 A CA 1.738 53.843 52.037 0.112 0.000 0.628 266 A CB -0.534 18.511 19.000 0.075 0.000 0.814 266 A HN 0.427 nan 8.150 nan 0.000 0.444 267 D N -0.039 120.370 120.400 0.015 0.000 2.178 267 D HA -0.089 4.551 4.640 0.000 0.000 0.202 267 D C 1.943 178.223 176.300 -0.034 0.000 0.974 267 D CA 0.985 54.991 54.000 0.011 0.000 0.841 267 D CB -0.149 40.675 40.800 0.041 0.000 0.953 267 D HN 0.473 nan 8.370 nan 0.000 0.478 268 L N 0.178 121.319 121.223 -0.137 0.000 2.044 268 L HA -0.125 4.215 4.340 0.000 0.000 0.205 268 L C 2.543 179.345 176.870 -0.113 0.000 1.075 268 L CA 0.798 55.528 54.840 -0.185 0.000 0.747 268 L CB -0.497 41.357 42.059 -0.341 0.000 0.903 268 L HN 0.096 nan 8.230 nan 0.000 0.435 269 H N 0.194 119.228 119.070 -0.061 0.000 2.319 269 H HA -0.224 4.332 4.556 0.000 0.000 0.297 269 H C 2.386 177.705 175.328 -0.015 0.000 1.097 269 H CA 1.961 57.990 56.048 -0.033 0.000 1.285 269 H CB -0.160 29.585 29.762 -0.028 0.000 1.368 269 H HN 0.240 nan 8.280 nan 0.000 0.495 270 R N 0.714 121.286 120.500 0.121 0.000 2.080 270 R HA -0.135 4.205 4.340 0.000 0.000 0.236 270 R C 2.606 178.949 176.300 0.072 0.000 1.137 270 R CA 1.521 57.660 56.100 0.066 0.000 0.943 270 R CB -0.401 29.928 30.300 0.048 0.000 0.846 270 R HN 0.229 nan 8.270 nan 0.000 0.431 271 L N 0.454 121.737 121.223 0.100 0.000 2.012 271 L HA -0.200 4.140 4.340 0.000 0.000 0.210 271 L C 2.833 179.805 176.870 0.171 0.000 1.073 271 L CA 1.459 56.417 54.840 0.197 0.000 0.748 271 L CB -0.743 41.381 42.059 0.109 0.000 0.891 271 L HN 0.395 nan 8.230 nan 0.000 0.431 272 A N 0.411 123.278 122.820 0.078 0.000 1.892 272 A HA -0.278 4.042 4.320 0.000 0.000 0.218 272 A C 2.009 179.630 177.584 0.063 0.000 1.188 272 A CA 2.509 54.581 52.037 0.059 0.000 0.631 272 A CB -0.846 18.177 19.000 0.038 0.000 0.822 272 A HN 0.597 nan 8.150 nan 0.000 0.447 273 N N -0.597 118.134 118.700 0.052 0.000 2.220 273 N HA 0.008 4.748 4.740 0.000 0.000 0.182 273 N C 1.631 177.107 175.510 -0.057 0.000 1.023 273 N CA 0.671 53.729 53.050 0.014 0.000 0.856 273 N CB -0.164 38.339 38.487 0.028 0.000 0.997 273 N HN 0.271 nan 8.380 nan 0.000 0.429 274 L N 0.590 121.738 121.223 -0.125 0.000 2.189 274 L HA -0.163 4.177 4.340 0.000 0.000 0.214 274 L C 0.220 176.706 176.870 -0.639 0.000 1.097 274 L CA 2.024 56.620 54.840 -0.406 0.000 0.764 274 L CB -0.493 41.250 42.059 -0.528 0.000 0.900 274 L HN 0.340 nan 8.230 nan 0.000 0.436 275 Y N -1.707 118.585 120.300 -0.014 0.000 2.738 275 Y HA 0.187 4.737 4.550 0.000 0.000 0.249 275 Y C 0.484 176.369 175.900 -0.025 0.000 1.153 275 Y CA -1.040 57.047 58.100 -0.022 0.000 1.165 275 Y CB -0.020 38.423 38.460 -0.028 0.000 1.235 275 Y HN 0.128 nan 8.280 nan 0.000 0.559 276 D N 1.397 121.840 120.400 0.071 0.000 2.692 276 D HA -0.227 4.413 4.640 0.000 0.000 0.233 276 D C -0.554 175.770 176.300 0.038 0.000 1.172 276 D CA 0.709 54.730 54.000 0.035 0.000 0.636 276 D CB -0.855 39.954 40.800 0.015 0.000 1.028 276 D HN 0.437 nan 8.370 nan 0.000 0.419 277 I N -0.015 120.587 120.570 0.053 0.000 2.437 277 I HA 0.535 4.705 4.170 0.000 0.000 0.298 277 I C 0.858 176.976 176.117 0.002 0.000 0.984 277 I CA -0.928 60.386 61.300 0.023 0.000 1.214 277 I CB 1.683 39.699 38.000 0.026 0.000 1.365 277 I HN 0.201 nan 8.210 nan 0.000 0.469 278 A N 6.138 128.947 122.820 -0.017 0.000 2.289 278 A HA 0.602 4.922 4.320 0.000 0.000 0.298 278 A C -0.548 177.022 177.584 -0.025 0.000 1.208 278 A CA -0.395 51.631 52.037 -0.019 0.000 0.845 278 A CB 0.655 19.636 19.000 -0.032 0.000 1.125 278 A HN 0.450 nan 8.150 nan 0.000 0.517 279 V N 3.523 123.423 119.914 -0.024 0.000 2.347 279 V HA 0.356 4.476 4.120 0.000 0.000 0.280 279 V C -0.835 175.260 176.094 0.001 0.000 1.021 279 V CA -0.180 62.089 62.300 -0.052 0.000 0.847 279 V CB 0.747 32.499 31.823 -0.118 0.000 0.990 279 V HN 0.750 nan 8.190 nan 0.000 0.444 280 F N 6.863 126.695 119.950 -0.196 0.000 2.426 280 F HA 0.744 5.271 4.527 0.000 0.000 0.348 280 F C -0.172 175.494 175.800 -0.223 0.000 1.124 280 F CA -0.707 57.173 58.000 -0.199 0.000 1.008 280 F CB 1.672 40.534 39.000 -0.230 0.000 1.139 280 F HN 0.368 nan 8.300 nan 0.000 0.452 281 V N 2.489 122.030 119.914 -0.621 0.000 2.735 281 V HA 0.842 4.962 4.120 0.000 0.000 0.310 281 V C -0.484 175.264 176.094 -0.577 0.000 1.061 281 V CA -0.423 61.587 62.300 -0.485 0.000 0.913 281 V CB 1.225 32.869 31.823 -0.298 0.000 1.005 281 V HN 0.861 nan 8.190 nan 0.000 0.428 282 T N 0.551 114.889 114.554 -0.360 0.000 2.925 282 T HA 0.609 4.959 4.350 0.000 0.000 0.285 282 T C -0.499 174.153 174.700 -0.080 0.000 1.021 282 T CA -0.537 61.427 62.100 -0.227 0.000 1.042 282 T CB 1.547 70.336 68.868 -0.131 0.000 1.037 282 T HN 1.090 nan 8.240 nan 0.000 0.481 283 N N 1.259 119.967 118.700 0.014 0.000 2.572 283 N HA 0.147 4.887 4.740 0.000 0.000 0.287 283 N C -1.110 174.485 175.510 0.142 0.000 1.136 283 N CA -0.377 52.713 53.050 0.067 0.000 0.900 283 N CB 1.891 40.410 38.487 0.053 0.000 1.484 283 N HN 0.774 nan 8.380 nan 0.000 0.526 284 Q N 2.872 122.749 119.800 0.127 0.000 2.332 284 Q HA 0.370 4.710 4.340 0.000 0.000 0.263 284 Q C -1.406 174.694 176.000 0.167 0.000 0.979 284 Q CA -0.094 55.810 55.803 0.168 0.000 0.885 284 Q CB 1.269 30.114 28.738 0.179 0.000 1.218 284 Q HN 0.403 nan 8.270 nan 0.000 0.405 285 V N 4.302 124.341 119.914 0.207 0.000 2.888 285 V HA 0.472 4.592 4.120 0.000 0.000 0.309 285 V C -1.162 175.040 176.094 0.179 0.000 1.114 285 V CA 0.114 62.519 62.300 0.175 0.000 0.940 285 V CB 1.874 33.806 31.823 0.182 0.000 1.021 285 V HN 1.143 nan 8.190 nan 0.000 0.426 303 H N -0.485 118.600 119.070 0.024 0.000 3.060 303 H HA 0.780 5.336 4.556 0.000 0.000 0.330 303 H C -1.796 173.530 175.328 -0.002 0.000 1.305 303 H CA -0.138 55.911 56.048 0.001 0.000 1.209 303 H CB 1.532 31.285 29.762 -0.016 0.000 1.913 303 H HN 0.803 nan 8.280 nan 0.000 0.534 304 I N 4.520 124.580 120.570 -0.850 0.000 2.768 304 I HA 0.500 4.670 4.170 0.000 0.000 0.298 304 I C -2.177 173.675 176.117 -0.443 0.000 1.672 304 I CA -0.740 60.136 61.300 -0.707 0.000 0.962 304 I CB 1.520 39.355 38.000 -0.276 0.000 1.409 304 I HN 0.910 nan 8.210 nan 0.000 0.549 305 L N 3.205 124.224 121.223 -0.340 0.000 2.789 305 L HA 0.660 5.000 4.340 0.000 0.000 0.258 305 L C -1.137 175.580 176.870 -0.255 0.000 0.966 305 L CA -0.931 53.765 54.840 -0.240 0.000 0.916 305 L CB 1.593 43.520 42.059 -0.220 0.000 1.475 305 L HN 0.714 nan 8.230 nan 0.000 0.418 306 A N 1.066 123.742 122.820 -0.241 0.000 2.897 306 A HA 0.279 4.599 4.320 0.000 0.000 0.287 306 A C 1.092 178.522 177.584 -0.256 0.000 1.748 306 A CA 0.460 52.296 52.037 -0.336 0.000 1.397 306 A CB -1.254 17.602 19.000 -0.239 0.000 1.049 306 A HN 1.035 nan 8.150 nan 0.000 0.592 307 H N 0.799 119.826 119.070 -0.071 0.000 2.394 307 H HA -0.161 4.395 4.556 0.000 0.000 0.297 307 H C 1.881 177.205 175.328 -0.006 0.000 1.113 307 H CA 1.947 57.972 56.048 -0.039 0.000 1.277 307 H CB -0.633 29.101 29.762 -0.047 0.000 1.370 307 H HN 0.472 nan 8.280 nan 0.000 0.506 308 S N 0.160 116.026 115.700 0.277 0.000 2.326 308 S HA 0.333 4.803 4.470 0.000 0.000 0.177 308 S C 0.998 175.701 174.600 0.173 0.000 1.249 308 S CA 1.013 59.378 58.200 0.275 0.000 1.797 308 S CB -0.899 62.493 63.200 0.319 0.000 0.744 308 S HN 1.225 nan 8.310 nan 0.000 0.375 309 A N -1.213 121.716 122.820 0.181 0.000 6.890 309 A HA -0.140 4.180 4.320 0.000 0.000 0.242 309 A C 0.863 178.562 177.584 0.192 0.000 2.184 309 A CA 0.998 53.098 52.037 0.106 0.000 0.705 309 A CB -1.819 17.199 19.000 0.030 0.000 0.983 309 A HN 0.707 nan 8.150 nan 0.000 0.384 310 T N -1.112 113.525 114.554 0.139 0.000 2.987 310 T HA 0.463 4.813 4.350 0.000 0.000 0.248 310 T C 0.087 174.846 174.700 0.098 0.000 0.997 310 T CA 1.252 63.433 62.100 0.134 0.000 1.013 310 T CB 0.181 69.130 68.868 0.135 0.000 1.077 310 T HN 1.734 nan 8.240 nan 0.000 0.483 311 L N 1.710 122.981 121.223 0.081 0.000 2.526 311 L HA 0.525 4.865 4.340 0.000 0.000 0.263 311 L C -1.877 175.041 176.870 0.080 0.000 0.943 311 L CA -0.637 54.251 54.840 0.080 0.000 0.859 311 L CB 1.778 43.878 42.059 0.070 0.000 1.313 311 L HN -0.117 nan 8.230 nan 0.000 0.406 312 R N 4.510 125.076 120.500 0.110 0.000 2.310 312 R HA 0.749 5.089 4.340 0.000 0.000 0.324 312 R C -1.353 175.019 176.300 0.119 0.000 0.955 312 R CA -0.863 55.335 56.100 0.164 0.000 0.830 312 R CB 2.001 32.463 30.300 0.270 0.000 1.154 312 R HN 0.420 nan 8.270 nan 0.000 0.458 313 V N 4.115 124.039 119.914 0.017 0.000 2.417 313 V HA 0.223 4.343 4.120 0.000 0.000 0.291 313 V C -0.852 175.025 176.094 -0.362 0.000 1.024 313 V CA -0.922 61.331 62.300 -0.079 0.000 0.861 313 V CB 1.166 32.974 31.823 -0.024 0.000 0.985 313 V HN 0.579 nan 8.190 nan 0.000 0.436 314 Y N 7.340 127.297 120.300 -0.571 0.000 2.330 314 Y HA 0.785 5.335 4.550 0.000 0.000 0.336 314 Y C -0.814 174.872 175.900 -0.357 0.000 1.036 314 Y CA -1.551 56.017 58.100 -0.888 0.000 1.125 314 Y CB 1.470 39.511 38.460 -0.698 0.000 1.194 314 Y HN 0.583 nan 8.280 nan 0.000 0.469 315 L N 5.278 126.031 121.223 -0.784 0.000 2.422 315 L HA 0.791 5.131 4.340 0.000 0.000 0.264 315 L C -1.064 175.415 176.870 -0.652 0.000 0.984 315 L CA -1.306 53.158 54.840 -0.626 0.000 0.819 315 L CB 2.140 44.093 42.059 -0.177 0.000 1.330 315 L HN 0.735 nan 8.230 nan 0.000 0.410 316 R N 0.445 120.627 120.500 -0.529 0.000 2.867 316 R HA 0.640 4.980 4.340 0.000 0.000 0.268 316 R C -1.059 175.125 176.300 -0.193 0.000 1.014 316 R CA -0.995 54.929 56.100 -0.293 0.000 0.946 316 R CB 1.795 31.950 30.300 -0.243 0.000 1.208 316 R HN 0.721 nan 8.270 nan 0.000 0.477 317 K N 0.223 120.563 120.400 -0.100 0.000 2.295 317 K HA 0.336 4.656 4.320 0.000 0.000 0.270 317 K C -0.384 176.158 176.600 -0.096 0.000 1.011 317 K CA 0.157 56.389 56.287 -0.092 0.000 0.953 317 K CB 1.007 33.491 32.500 -0.027 0.000 0.956 317 K HN 0.750 nan 8.250 nan 0.000 0.477 318 G N 1.939 110.671 108.800 -0.113 0.000 3.243 318 G HA2 0.201 4.161 3.960 0.000 0.000 0.248 318 G HA3 0.201 4.161 3.960 0.000 0.000 0.248 318 G C -0.406 174.455 174.900 -0.066 0.000 1.267 318 G CA -0.586 44.457 45.100 -0.094 0.000 0.906 318 G HN 0.640 nan 8.290 nan 0.000 0.592 319 K N -0.389 119.975 120.400 -0.059 0.000 2.326 319 K HA -0.119 4.201 4.320 0.000 0.000 0.228 319 K C 1.651 178.230 176.600 -0.036 0.000 0.788 319 K CA 1.356 57.620 56.287 -0.040 0.000 0.984 319 K CB -0.773 31.704 32.500 -0.038 0.000 0.514 319 K HN 0.433 nan 8.250 nan 0.000 0.842 320 G N 0.095 108.874 108.800 -0.035 0.000 3.316 320 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 320 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 320 G C 0.512 175.392 174.900 -0.033 0.000 0.880 320 G CA 0.180 45.264 45.100 -0.027 0.000 1.956 320 G HN 0.701 nan 8.290 nan 0.000 0.634 321 G N 0.271 109.048 108.800 -0.038 0.000 2.221 321 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 321 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 321 G C 0.253 175.107 174.900 -0.075 0.000 1.041 321 G CA 0.234 45.309 45.100 -0.041 0.000 0.807 321 G HN 0.650 nan 8.290 nan 0.000 0.502 322 K N -0.011 120.319 120.400 -0.117 0.000 2.394 322 K HA 0.455 4.775 4.320 0.000 0.000 0.260 322 K C 0.346 176.748 176.600 -0.330 0.000 0.967 322 K CA -0.936 55.228 56.287 -0.205 0.000 0.855 322 K CB 1.029 33.430 32.500 -0.164 0.000 1.101 322 K HN 0.168 nan 8.250 nan 0.000 0.433 323 R N 2.154 122.321 120.500 -0.555 0.000 2.438 323 R HA 0.305 4.645 4.340 0.000 0.000 0.287 323 R C -0.033 175.739 176.300 -0.880 0.000 1.077 323 R CA -0.173 55.533 56.100 -0.657 0.000 1.034 323 R CB 0.394 30.331 30.300 -0.606 0.000 0.993 323 R HN 0.592 nan 8.270 nan 0.000 0.459 324 I N 1.812 122.100 120.570 -0.471 0.000 2.382 324 I HA 0.572 4.742 4.170 0.000 0.000 0.286 324 I C -0.444 175.545 176.117 -0.213 0.000 1.002 324 I CA -0.493 60.625 61.300 -0.305 0.000 1.135 324 I CB 1.321 39.208 38.000 -0.189 0.000 1.288 324 I HN 0.763 nan 8.210 nan 0.000 0.448 325 A N 7.953 130.735 122.820 -0.062 0.000 2.450 325 A HA 0.839 5.159 4.320 0.000 0.000 0.281 325 A C -0.113 177.444 177.584 -0.045 0.000 1.372 325 A CA -0.444 51.556 52.037 -0.061 0.000 0.886 325 A CB 0.877 19.928 19.000 0.086 0.000 1.462 325 A HN 0.845 nan 8.150 nan 0.000 0.514 326 R N -2.005 118.486 120.500 -0.015 0.000 3.231 326 R HA 0.273 4.613 4.340 0.000 0.000 0.279 326 R C -2.132 174.202 176.300 0.057 0.000 0.990 326 R CA -0.567 55.558 56.100 0.041 0.000 0.879 326 R CB 0.018 30.367 30.300 0.082 0.000 1.289 326 R HN 0.662 nan 8.270 nan 0.000 0.529 327 L N 1.743 123.007 121.223 0.069 0.000 2.440 327 L HA 0.573 4.913 4.340 0.000 0.000 0.262 327 L C 0.136 177.067 176.870 0.102 0.000 1.072 327 L CA -0.995 53.890 54.840 0.076 0.000 0.798 327 L CB 0.891 42.989 42.059 0.065 0.000 1.307 327 L HN 0.492 nan 8.230 nan 0.000 0.475 328 I N 1.254 121.890 120.570 0.110 0.000 2.925 328 I HA 0.249 4.419 4.170 0.000 0.000 0.296 328 I C -0.568 175.604 176.117 0.092 0.000 1.413 328 I CA 0.106 61.477 61.300 0.117 0.000 0.932 328 I CB 0.066 38.170 38.000 0.173 0.000 1.873 328 I HN 0.665 nan 8.210 nan 0.000 0.619 329 D N 2.364 122.809 120.400 0.075 0.000 5.170 329 D HA 0.457 5.097 4.640 0.000 0.000 0.364 329 D C 0.143 176.477 176.300 0.055 0.000 1.827 329 D CA 0.600 54.638 54.000 0.063 0.000 1.026 329 D CB 0.323 41.163 40.800 0.068 0.000 1.526 329 D HN 0.019 nan 8.370 nan 0.000 0.689 330 A N -1.774 121.080 122.820 0.056 0.000 2.270 330 A HA 0.263 4.583 4.320 0.000 0.000 0.166 330 A C -2.509 175.109 177.584 0.058 0.000 2.220 330 A CA 0.409 52.477 52.037 0.052 0.000 1.443 330 A CB -0.882 18.141 19.000 0.039 0.000 1.368 330 A HN 0.483 nan 8.150 nan 0.000 0.346 331 P HA 0.277 nan 4.420 nan 0.000 0.276 331 P C 0.230 177.611 177.300 0.136 0.000 1.253 331 P CA 1.373 64.503 63.100 0.050 0.000 0.766 331 P CB -0.027 31.682 31.700 0.015 0.000 0.845 332 H N -0.070 119.014 119.070 0.023 0.000 3.641 332 H HA -0.130 4.426 4.556 0.000 0.000 0.193 332 H C -0.559 174.781 175.328 0.020 0.000 1.013 332 H CA 0.064 56.125 56.048 0.021 0.000 1.212 332 H CB -0.456 29.320 29.762 0.023 0.000 1.089 332 H HN 0.294 nan 8.280 nan 0.000 0.339 333 L N 0.809 122.112 121.223 0.133 0.000 2.493 333 L HA 0.343 4.683 4.340 0.000 0.000 0.265 333 L C -2.020 174.887 176.870 0.062 0.000 0.954 333 L CA -1.508 53.377 54.840 0.076 0.000 0.844 333 L CB 1.670 43.770 42.059 0.069 0.000 1.302 333 L HN -0.134 nan 8.230 nan 0.000 0.405 334 P HA 0.097 nan 4.420 nan 0.000 0.280 334 P C -0.767 176.558 177.300 0.041 0.000 1.278 334 P CA -0.178 62.946 63.100 0.041 0.000 0.787 334 P CB 1.045 32.764 31.700 0.032 0.000 1.163 335 E N -0.403 119.819 120.200 0.037 0.000 2.437 335 E HA 0.550 4.900 4.350 0.000 0.000 0.238 335 E C -0.043 176.578 176.600 0.035 0.000 0.969 335 E CA -0.468 55.955 56.400 0.039 0.000 0.759 335 E CB 0.958 30.680 29.700 0.037 0.000 1.283 335 E HN 0.650 nan 8.360 nan 0.000 0.416 336 G N 1.967 110.789 108.800 0.037 0.000 2.554 336 G HA2 0.350 4.310 3.960 0.000 0.000 0.306 336 G HA3 0.350 4.310 3.960 0.000 0.000 0.306 336 G C -1.165 173.756 174.900 0.036 0.000 1.320 336 G CA -0.636 44.484 45.100 0.033 0.000 0.800 336 G HN 0.216 nan 8.290 nan 0.000 0.481 337 E N -1.030 119.188 120.200 0.029 0.000 2.281 337 E HA 0.667 5.017 4.350 0.000 0.000 0.262 337 E C -0.651 175.966 176.600 0.028 0.000 0.933 337 E CA -0.979 55.437 56.400 0.025 0.000 0.809 337 E CB 2.466 32.175 29.700 0.014 0.000 1.242 337 E HN 0.734 nan 8.360 nan 0.000 0.418 338 A N 1.324 124.166 122.820 0.037 0.000 2.398 338 A HA 0.553 4.873 4.320 0.000 0.000 0.301 338 A C -0.960 176.669 177.584 0.074 0.000 1.041 338 A CA -0.584 51.494 52.037 0.070 0.000 0.711 338 A CB 1.149 20.211 19.000 0.104 0.000 1.240 338 A HN 0.295 nan 8.150 nan 0.000 0.420 339 V N 2.595 122.539 119.914 0.050 0.000 2.630 339 V HA 0.853 4.973 4.120 0.000 0.000 0.305 339 V C -0.289 175.856 176.094 0.085 0.000 1.046 339 V CA -0.209 62.067 62.300 -0.041 0.000 0.934 339 V CB 1.053 32.838 31.823 -0.064 0.000 1.003 339 V HN 1.096 nan 8.190 nan 0.000 0.451 340 F N 0.591 120.525 119.950 -0.028 0.000 3.052 340 F HA 0.882 5.409 4.527 0.000 0.000 0.323 340 F C -0.522 175.265 175.800 -0.020 0.000 1.178 340 F CA -0.802 57.185 58.000 -0.023 0.000 0.892 340 F CB 1.343 40.328 39.000 -0.024 0.000 1.416 340 F HN 0.508 nan 8.300 nan 0.000 0.488 341 S N 0.630 116.525 115.700 0.324 0.000 2.651 341 S HA 0.810 5.280 4.470 0.000 0.000 0.279 341 S C -1.531 173.217 174.600 0.247 0.000 1.148 341 S CA -0.923 57.374 58.200 0.161 0.000 0.837 341 S CB 1.948 65.185 63.200 0.061 0.000 1.138 341 S HN 0.766 nan 8.310 nan 0.000 0.478 342 I N 2.573 123.228 120.570 0.141 0.000 2.336 342 I HA 0.576 4.746 4.170 0.000 0.000 0.292 342 I C 0.449 176.604 176.117 0.063 0.000 0.991 342 I CA -0.170 61.200 61.300 0.117 0.000 1.227 342 I CB 0.554 38.610 38.000 0.094 0.000 1.366 342 I HN 1.107 nan 8.210 nan 0.000 0.466 343 T N 2.338 116.921 114.554 0.049 0.000 2.630 343 T HA 0.436 4.786 4.350 0.000 0.000 0.300 343 T C -0.423 174.286 174.700 0.014 0.000 1.261 343 T CA -0.904 61.212 62.100 0.026 0.000 1.060 343 T CB 1.143 70.026 68.868 0.026 0.000 1.670 343 T HN 0.322 nan 8.240 nan 0.000 0.473 344 E N 0.901 121.104 120.200 0.006 0.000 2.392 344 E HA 0.474 4.824 4.350 0.000 0.000 0.256 344 E C 0.089 176.691 176.600 0.004 0.000 1.145 344 E CA -0.316 56.083 56.400 -0.002 0.000 0.929 344 E CB 0.179 29.877 29.700 -0.005 0.000 0.998 344 E HN 0.794 nan 8.360 nan 0.000 0.442 345 K N -0.195 120.206 120.400 0.002 0.000 3.553 345 K HA -0.257 4.063 4.320 0.000 0.000 0.303 345 K C 0.987 177.591 176.600 0.006 0.000 1.327 345 K CA 0.423 56.712 56.287 0.004 0.000 0.983 345 K CB -1.960 30.541 32.500 0.001 0.000 1.275 345 K HN 0.872 nan 8.250 nan 0.000 0.453 346 G N 0.929 109.737 108.800 0.013 0.000 2.950 346 G HA2 -0.354 3.606 3.960 0.000 0.000 0.299 346 G HA3 -0.354 3.606 3.960 0.000 0.000 0.299 346 G C 0.082 174.998 174.900 0.026 0.000 1.310 346 G CA 0.367 45.481 45.100 0.023 0.000 0.994 346 G HN 0.210 nan 8.290 nan 0.000 0.575 347 I N 2.053 122.614 120.570 -0.014 0.000 2.315 347 I HA 0.450 4.620 4.170 0.000 0.000 0.291 347 I C 1.046 177.151 176.117 -0.019 0.000 1.006 347 I CA -0.428 60.850 61.300 -0.035 0.000 1.265 347 I CB 1.645 39.498 38.000 -0.244 0.000 1.387 347 I HN 0.614 nan 8.210 nan 0.000 0.475 348 E N 4.350 124.582 120.200 0.053 0.000 2.041 348 E HA 0.132 4.482 4.350 0.000 0.000 0.202 348 E C -0.422 176.209 176.600 0.052 0.000 0.945 348 E CA 0.872 57.299 56.400 0.045 0.000 0.878 348 E CB 0.415 30.151 29.700 0.060 0.000 0.886 348 E HN 0.742 nan 8.360 nan 0.000 0.487 349 D N 0.000 120.467 120.400 0.112 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.074 54.000 0.124 0.000 0.868 349 D CB 0.000 40.834 40.800 0.056 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683