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_B 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 0.000 174.597 174.700 -0.171 0.000 1.109 96 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 96 T CB 0.000 68.924 68.868 0.093 0.000 0.612 100 A N 2.509 125.378 122.820 0.082 0.000 2.009 100 A HA -0.324 3.996 4.320 0.000 0.000 0.222 100 A C 1.396 179.065 177.584 0.141 0.000 1.175 100 A CA 2.593 54.709 52.037 0.131 0.000 0.651 100 A CB -0.776 18.276 19.000 0.086 0.000 0.815 100 A HN 0.907 nan 8.150 nan 0.000 0.459 101 D N -0.846 119.606 120.400 0.087 0.000 2.078 101 D HA -0.212 4.428 4.640 0.000 0.000 0.193 101 D C 1.730 178.069 176.300 0.064 0.000 0.990 101 D CA 1.584 55.621 54.000 0.062 0.000 0.827 101 D CB -0.480 40.344 40.800 0.041 0.000 0.975 101 D HN 0.378 nan 8.370 nan 0.000 0.451 102 E N -0.984 119.260 120.200 0.073 0.000 2.110 102 E HA -0.195 4.155 4.350 0.000 0.000 0.193 102 E C 1.874 178.525 176.600 0.086 0.000 0.988 102 E CA 0.916 57.355 56.400 0.064 0.000 0.804 102 E CB -0.614 29.125 29.700 0.065 0.000 0.745 102 E HN 0.608 nan 8.360 nan 0.000 0.458 103 Y N 0.070 120.368 120.300 -0.002 0.000 2.145 103 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 103 Y C 2.101 177.999 175.900 -0.002 0.000 1.145 103 Y CA 1.331 59.427 58.100 -0.007 0.000 1.148 103 Y CB -0.101 38.355 38.460 -0.007 0.000 0.981 103 Y HN 0.129 nan 8.280 nan 0.000 0.507 104 L N 1.057 122.286 121.223 0.010 0.000 2.081 104 L HA -0.254 4.086 4.340 0.000 0.000 0.212 104 L C 2.240 179.054 176.870 -0.093 0.000 1.080 104 L CA 1.973 56.779 54.840 -0.058 0.000 0.754 104 L CB -0.945 41.121 42.059 0.012 0.000 0.893 104 L HN 0.323 nan 8.230 nan 0.000 0.433 105 K N 0.856 121.221 120.400 -0.058 0.000 1.965 105 K HA -0.247 4.073 4.320 0.000 0.000 0.214 105 K C 2.056 178.604 176.600 -0.087 0.000 1.042 105 K CA 1.798 58.053 56.287 -0.053 0.000 0.950 105 K CB -0.518 31.968 32.500 -0.023 0.000 0.733 105 K HN 0.221 nan 8.250 nan 0.000 0.441 106 K N 0.741 121.086 120.400 -0.091 0.000 2.097 106 K HA -0.218 4.102 4.320 0.000 0.000 0.214 106 K C 2.118 178.625 176.600 -0.154 0.000 1.052 106 K CA 1.863 58.087 56.287 -0.105 0.000 0.932 106 K CB -0.144 32.301 32.500 -0.092 0.000 0.716 106 K HN 0.143 nan 8.250 nan 0.000 0.455 107 R N -0.704 119.636 120.500 -0.266 0.000 2.293 107 R HA -0.082 4.258 4.340 0.000 0.000 0.219 107 R C 1.923 178.141 176.300 -0.136 0.000 1.091 107 R CA 0.787 56.733 56.100 -0.257 0.000 1.004 107 R CB -0.030 30.034 30.300 -0.393 0.000 0.865 107 R HN 0.309 nan 8.270 nan 0.000 0.469 108 A N 0.053 122.809 122.820 -0.107 0.000 2.044 108 A HA -0.048 4.272 4.320 0.000 0.000 0.213 108 A C 1.735 179.287 177.584 -0.052 0.000 1.169 108 A CA 0.975 52.972 52.037 -0.066 0.000 0.724 108 A CB 0.003 18.971 19.000 -0.053 0.000 0.840 108 A HN 0.327 nan 8.150 nan 0.000 0.463 109 T N -1.205 113.316 114.554 -0.055 0.000 3.473 109 T HA 0.398 4.748 4.350 0.000 0.000 0.247 109 T C 0.157 174.836 174.700 -0.035 0.000 1.010 109 T CA -0.151 61.926 62.100 -0.039 0.000 0.940 109 T CB -0.997 67.850 68.868 -0.035 0.000 1.068 109 T HN 0.236 nan 8.240 nan 0.000 0.604 110 I N 2.190 122.737 120.570 -0.037 0.000 2.312 110 I HA 0.447 4.617 4.170 0.000 0.000 0.291 110 I C 1.247 177.350 176.117 -0.023 0.000 1.031 110 I CA -0.775 60.508 61.300 -0.028 0.000 1.293 110 I CB 0.899 38.881 38.000 -0.029 0.000 1.403 110 I HN 0.372 nan 8.210 nan 0.000 0.484 111 G N 5.946 114.735 108.800 -0.019 0.000 2.562 111 G HA2 0.562 4.522 3.960 0.000 0.000 0.275 111 G HA3 0.562 4.522 3.960 0.000 0.000 0.275 111 G C -0.530 174.356 174.900 -0.022 0.000 1.196 111 G CA -0.522 44.566 45.100 -0.021 0.000 0.908 111 G HN 0.578 nan 8.290 nan 0.000 0.524 112 R N -0.376 120.107 120.500 -0.027 0.000 2.538 112 R HA 0.325 4.665 4.340 0.000 0.000 0.292 112 R C -0.900 175.374 176.300 -0.043 0.000 1.008 112 R CA -0.749 55.332 56.100 -0.032 0.000 0.896 112 R CB 1.581 31.863 30.300 -0.031 0.000 1.187 112 R HN 0.281 nan 8.270 nan 0.000 0.440 113 I N 1.540 122.076 120.570 -0.056 0.000 2.428 113 I HA 0.260 4.430 4.170 0.000 0.000 0.296 113 I C 0.680 176.745 176.117 -0.087 0.000 0.985 113 I CA -0.400 60.855 61.300 -0.075 0.000 1.260 113 I CB 1.518 39.456 38.000 -0.103 0.000 1.389 113 I HN 0.476 nan 8.210 nan 0.000 0.484 114 S N 2.500 118.148 115.700 -0.087 0.000 2.554 114 S HA 0.252 4.722 4.470 0.000 0.000 0.278 114 S C 1.243 175.766 174.600 -0.128 0.000 1.242 114 S CA -0.138 58.006 58.200 -0.092 0.000 1.051 114 S CB 0.725 63.882 63.200 -0.071 0.000 0.986 114 S HN 0.792 nan 8.310 nan 0.000 0.502 115 T N 1.359 115.822 114.554 -0.151 0.000 3.072 115 T HA 0.238 4.588 4.350 0.000 0.000 0.266 115 T C 1.404 175.992 174.700 -0.187 0.000 1.127 115 T CA 0.714 62.688 62.100 -0.210 0.000 1.107 115 T CB -0.653 68.061 68.868 -0.256 0.000 0.910 115 T HN 1.765 nan 8.240 nan 0.000 0.513 116 G N 0.149 108.870 108.800 -0.131 0.000 2.132 116 G HA2 -0.150 3.810 3.960 0.000 0.000 0.228 116 G HA3 -0.150 3.810 3.960 0.000 0.000 0.228 116 G C 0.055 174.898 174.900 -0.094 0.000 1.000 116 G CA 0.132 45.173 45.100 -0.097 0.000 0.693 116 G HN 1.220 nan 8.290 nan 0.000 0.515 117 S N -0.614 115.021 115.700 -0.107 0.000 2.609 117 S HA 0.508 4.978 4.470 0.000 0.000 0.250 117 S C 1.322 175.890 174.600 -0.052 0.000 1.112 117 S CA 0.121 58.275 58.200 -0.077 0.000 1.102 117 S CB 0.570 63.692 63.200 -0.131 0.000 1.124 117 S HN 0.277 nan 8.310 nan 0.000 0.460 118 K N 1.871 122.256 120.400 -0.026 0.000 2.160 118 K HA -0.111 4.209 4.320 0.000 0.000 0.206 118 K C 2.052 178.647 176.600 -0.008 0.000 1.047 118 K CA 1.556 57.832 56.287 -0.019 0.000 0.930 118 K CB -0.273 32.221 32.500 -0.010 0.000 0.720 118 K HN 0.567 nan 8.250 nan 0.000 0.450 119 S N 1.266 116.973 115.700 0.010 0.000 2.356 119 S HA -0.079 4.391 4.470 0.000 0.000 0.223 119 S C 1.939 176.554 174.600 0.026 0.000 1.032 119 S CA 0.756 58.974 58.200 0.030 0.000 1.005 119 S CB -0.115 63.126 63.200 0.067 0.000 0.867 119 S HN 0.245 nan 8.310 nan 0.000 0.449 120 L N 0.905 122.133 121.223 0.009 0.000 2.027 120 L HA -0.130 4.210 4.340 0.000 0.000 0.206 120 L C 2.011 178.862 176.870 -0.031 0.000 1.074 120 L CA 1.920 56.749 54.840 -0.019 0.000 0.745 120 L CB -0.626 41.353 42.059 -0.133 0.000 0.898 120 L HN 0.306 nan 8.230 nan 0.000 0.433 121 D N -0.419 119.952 120.400 -0.047 0.000 2.228 121 D HA -0.249 4.391 4.640 0.000 0.000 0.203 121 D C 2.035 178.320 176.300 -0.025 0.000 0.988 121 D CA 1.100 55.075 54.000 -0.042 0.000 0.864 121 D CB -0.027 40.744 40.800 -0.047 0.000 0.928 121 D HN 0.222 nan 8.370 nan 0.000 0.469 122 K N 0.028 120.419 120.400 -0.015 0.000 2.031 122 K HA -0.093 4.227 4.320 0.000 0.000 0.205 122 K C 1.940 178.537 176.600 -0.005 0.000 1.049 122 K CA 0.502 56.783 56.287 -0.010 0.000 0.939 122 K CB -0.130 32.368 32.500 -0.003 0.000 0.717 122 K HN 0.057 nan 8.250 nan 0.000 0.438 123 L N 1.514 122.739 121.223 0.004 0.000 2.083 123 L HA -0.086 4.254 4.340 0.000 0.000 0.209 123 L C 1.750 178.626 176.870 0.010 0.000 1.083 123 L CA 1.590 56.437 54.840 0.012 0.000 0.752 123 L CB -0.314 41.759 42.059 0.023 0.000 0.899 123 L HN 0.203 nan 8.230 nan 0.000 0.433 124 L N -0.057 121.167 121.223 0.002 0.000 2.554 124 L HA 0.216 4.556 4.340 0.000 0.000 0.226 124 L C 1.125 177.991 176.870 -0.007 0.000 1.137 124 L CA 0.507 55.349 54.840 0.003 0.000 0.863 124 L CB -0.713 41.342 42.059 -0.007 0.000 0.985 124 L HN 0.518 nan 8.230 nan 0.000 0.451 125 G N 0.002 108.792 108.800 -0.016 0.000 2.370 125 G HA2 -0.045 3.915 3.960 0.000 0.000 0.295 125 G HA3 -0.045 3.915 3.960 0.000 0.000 0.295 125 G C 0.812 175.693 174.900 -0.031 0.000 1.045 125 G CA 0.261 45.343 45.100 -0.029 0.000 1.199 125 G HN 0.670 nan 8.290 nan 0.000 0.513 126 G N -1.385 107.396 108.800 -0.031 0.000 3.047 126 G HA2 0.494 4.454 3.960 0.000 0.000 0.203 126 G HA3 0.494 4.454 3.960 0.000 0.000 0.203 126 G C 1.438 176.315 174.900 -0.039 0.000 1.444 126 G CA 1.090 46.170 45.100 -0.033 0.000 1.020 126 G HN 2.970 nan 8.290 nan 0.000 0.563 127 G N -0.574 108.205 108.800 -0.035 0.000 2.343 127 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 127 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 127 G C -0.387 174.496 174.900 -0.028 0.000 1.295 127 G CA -0.048 45.025 45.100 -0.045 0.000 0.869 127 G HN 1.755 nan 8.290 nan 0.000 0.522 128 I N -0.661 119.888 120.570 -0.035 0.000 2.556 128 I HA 0.536 4.706 4.170 0.000 0.000 0.284 128 I C 0.355 176.467 176.117 -0.007 0.000 1.114 128 I CA -0.443 60.857 61.300 0.000 0.000 1.418 128 I CB 0.641 38.652 38.000 0.018 0.000 1.394 128 I HN 0.625 nan 8.210 nan 0.000 0.552 129 E N 4.205 124.412 120.200 0.012 0.000 2.280 129 E HA 0.449 4.799 4.350 0.000 0.000 0.264 129 E C -0.058 176.546 176.600 0.007 0.000 1.064 129 E CA -0.944 55.459 56.400 0.005 0.000 0.900 129 E CB 0.796 30.504 29.700 0.014 0.000 1.123 129 E HN 0.758 nan 8.360 nan 0.000 0.418 130 T N -1.708 112.846 114.554 0.000 0.000 2.824 130 T HA 0.116 4.466 4.350 0.000 0.000 0.277 130 T C 0.414 175.121 174.700 0.012 0.000 0.975 130 T CA -0.614 61.488 62.100 0.003 0.000 0.966 130 T CB 0.704 69.572 68.868 -0.000 0.000 1.054 130 T HN 0.681 nan 8.240 nan 0.000 0.533 131 Q N -1.254 118.557 119.800 0.019 0.000 2.480 131 Q HA -0.171 4.169 4.340 0.000 0.000 0.265 131 Q C -0.127 175.903 176.000 0.050 0.000 1.072 131 Q CA 0.686 56.507 55.803 0.030 0.000 1.018 131 Q CB -2.135 26.612 28.738 0.014 0.000 1.433 131 Q HN 1.129 nan 8.270 nan 0.000 0.513 132 A N -0.337 122.505 122.820 0.037 0.000 2.606 132 A HA 0.766 5.086 4.320 0.000 0.000 0.293 132 A C -1.408 176.167 177.584 -0.015 0.000 1.082 132 A CA -0.740 51.324 52.037 0.044 0.000 0.685 132 A CB 1.289 20.318 19.000 0.049 0.000 1.284 132 A HN 0.095 nan 8.150 nan 0.000 0.408 133 I N 1.335 121.873 120.570 -0.052 0.000 2.339 133 I HA 0.460 4.630 4.170 0.000 0.000 0.290 133 I C 0.043 176.122 176.117 -0.063 0.000 0.994 133 I CA 0.256 61.475 61.300 -0.134 0.000 1.191 133 I CB 1.778 39.588 38.000 -0.317 0.000 1.343 133 I HN 0.531 nan 8.210 nan 0.000 0.458 134 T N 5.937 120.465 114.554 -0.043 0.000 2.758 134 T HA 0.331 4.681 4.350 0.000 0.000 0.285 134 T C -0.277 174.320 174.700 -0.173 0.000 0.981 134 T CA -0.615 61.475 62.100 -0.016 0.000 0.965 134 T CB 0.893 69.836 68.868 0.126 0.000 0.927 134 T HN 0.525 nan 8.240 nan 0.000 0.448 135 E N 2.927 123.048 120.200 -0.132 0.000 2.151 135 E HA 0.520 4.870 4.350 0.000 0.000 0.275 135 E C -1.311 175.220 176.600 -0.114 0.000 0.936 135 E CA -0.679 55.614 56.400 -0.179 0.000 0.777 135 E CB 1.501 31.169 29.700 -0.054 0.000 1.108 135 E HN 0.369 nan 8.360 nan 0.000 0.401 136 V N 6.923 126.684 119.914 -0.255 0.000 2.417 136 V HA 0.621 4.741 4.120 0.000 0.000 0.291 136 V C -1.291 174.793 176.094 -0.015 0.000 1.024 136 V CA -0.470 61.737 62.300 -0.155 0.000 0.861 136 V CB 0.756 32.479 31.823 -0.167 0.000 0.985 136 V HN 0.589 nan 8.190 nan 0.000 0.436 137 F N 4.352 124.319 119.950 0.028 0.000 2.599 137 F HA 1.056 5.583 4.527 0.000 0.000 0.311 137 F C -0.141 175.774 175.800 0.193 0.000 1.076 137 F CA -0.366 57.675 58.000 0.069 0.000 0.937 137 F CB 1.826 40.853 39.000 0.044 0.000 1.282 137 F HN 0.858 nan 8.300 nan 0.000 0.460 138 G N 1.048 110.055 108.800 0.345 0.000 2.328 138 G HA2 0.335 4.295 3.960 0.000 0.000 0.295 138 G HA3 0.335 4.295 3.960 0.000 0.000 0.295 138 G C -1.911 173.138 174.900 0.249 0.000 1.413 138 G CA -1.076 44.211 45.100 0.312 0.000 0.817 138 G HN 0.846 nan 8.290 nan 0.000 0.546 139 E N -0.622 119.715 120.200 0.230 0.000 2.425 139 E HA 0.233 4.583 4.350 0.000 0.000 0.258 139 E C -0.225 176.498 176.600 0.204 0.000 1.151 139 E CA -0.276 56.250 56.400 0.209 0.000 0.958 139 E CB 0.935 30.748 29.700 0.189 0.000 0.968 139 E HN 0.386 nan 8.360 nan 0.000 0.451 140 F N 0.628 120.629 119.950 0.085 0.000 2.607 140 F HA 0.160 4.687 4.527 0.000 0.000 0.374 140 F C 1.340 177.181 175.800 0.068 0.000 1.104 140 F CA 1.472 59.518 58.000 0.078 0.000 1.296 140 F CB 0.201 39.241 39.000 0.067 0.000 1.085 140 F HN 0.590 nan 8.300 nan 0.000 0.584 141 G N 2.972 111.528 108.800 -0.406 0.000 2.159 141 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 141 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 141 G C 0.858 175.732 174.900 -0.043 0.000 0.977 141 G CA 0.597 45.595 45.100 -0.170 0.000 0.652 141 G HN 1.337 nan 8.290 nan 0.000 0.531 142 S N -0.150 115.533 115.700 -0.027 0.000 2.660 142 S HA 0.398 4.868 4.470 0.000 0.000 0.223 142 S C 2.095 176.704 174.600 0.015 0.000 0.963 142 S CA 1.119 59.312 58.200 -0.012 0.000 0.932 142 S CB 0.073 63.269 63.200 -0.007 0.000 0.775 142 S HN 2.310 nan 8.310 nan 0.000 0.531 143 G N 2.668 111.475 108.800 0.011 0.000 2.160 143 G HA2 -0.361 3.599 3.960 0.000 0.000 0.251 143 G HA3 -0.361 3.599 3.960 0.000 0.000 0.251 143 G C 0.671 175.648 174.900 0.128 0.000 1.008 143 G CA 0.483 45.631 45.100 0.080 0.000 0.724 143 G HN 0.728 nan 8.290 nan 0.000 0.514 144 K N -1.113 119.344 120.400 0.096 0.000 2.288 144 K HA 0.028 4.348 4.320 0.000 0.000 0.201 144 K C 1.893 178.610 176.600 0.195 0.000 1.048 144 K CA 1.549 57.923 56.287 0.144 0.000 0.956 144 K CB -0.240 32.311 32.500 0.085 0.000 0.746 144 K HN 0.234 nan 8.250 nan 0.000 0.461 145 T N 1.173 115.828 114.554 0.168 0.000 3.014 145 T HA -0.013 4.337 4.350 0.000 0.000 0.263 145 T C 1.695 176.633 174.700 0.396 0.000 1.078 145 T CA 0.622 62.884 62.100 0.270 0.000 1.135 145 T CB 0.090 69.108 68.868 0.250 0.000 0.895 145 T HN 0.211 nan 8.240 nan 0.000 0.480 146 Q N 0.933 120.896 119.800 0.272 0.000 2.049 146 Q HA 0.122 4.462 4.340 0.000 0.000 0.198 146 Q C 2.391 178.508 176.000 0.195 0.000 0.971 146 Q CA 0.814 56.769 55.803 0.253 0.000 0.833 146 Q CB -0.805 28.021 28.738 0.147 0.000 0.896 146 Q HN 0.428 nan 8.270 nan 0.000 0.434 147 L N 0.488 121.776 121.223 0.109 0.000 2.043 147 L HA -0.261 4.079 4.340 0.000 0.000 0.212 147 L C 2.205 178.986 176.870 -0.148 0.000 1.075 147 L CA 1.484 56.296 54.840 -0.047 0.000 0.752 147 L CB -0.373 41.685 42.059 -0.003 0.000 0.891 147 L HN 0.183 nan 8.230 nan 0.000 0.432 148 A N -0.927 121.892 122.820 -0.003 0.000 1.877 148 A HA -0.290 4.030 4.320 0.000 0.000 0.216 148 A C 1.847 179.411 177.584 -0.034 0.000 1.186 148 A CA 1.924 53.860 52.037 -0.168 0.000 0.620 148 A CB -0.969 17.984 19.000 -0.078 0.000 0.822 148 A HN 0.595 nan 8.150 nan 0.000 0.443 149 H N -0.613 118.646 119.070 0.315 0.000 2.352 149 H HA -0.083 4.473 4.556 0.000 0.000 0.299 149 H C 2.403 177.827 175.328 0.160 0.000 1.097 149 H CA 2.126 58.401 56.048 0.378 0.000 1.311 149 H CB -0.287 29.631 29.762 0.261 0.000 1.377 149 H HN 0.467 nan 8.280 nan 0.000 0.504 150 T N 0.861 115.510 114.554 0.158 0.000 2.622 150 T HA -0.146 4.204 4.350 0.000 0.000 0.266 150 T C 1.887 176.571 174.700 -0.027 0.000 1.047 150 T CA 1.145 63.266 62.100 0.036 0.000 1.159 150 T CB -0.355 68.486 68.868 -0.045 0.000 0.863 150 T HN 0.050 nan 8.240 nan 0.000 0.422 151 L N 1.337 122.474 121.223 -0.142 0.000 2.129 151 L HA -0.048 4.292 4.340 0.000 0.000 0.212 151 L C 2.701 179.516 176.870 -0.092 0.000 1.087 151 L CA 1.360 56.077 54.840 -0.206 0.000 0.757 151 L CB -1.402 40.387 42.059 -0.450 0.000 0.896 151 L HN 0.295 nan 8.230 nan 0.000 0.434 152 A N -1.700 121.129 122.820 0.015 0.000 2.172 152 A HA 0.066 4.386 4.320 0.000 0.000 0.216 152 A C 1.293 178.951 177.584 0.123 0.000 1.154 152 A CA 0.463 52.577 52.037 0.129 0.000 0.701 152 A CB -0.325 18.902 19.000 0.377 0.000 0.789 152 A HN 0.142 nan 8.150 nan 0.000 0.465 156 Q N 0.851 120.646 119.800 -0.007 0.000 2.187 156 Q HA 0.104 4.444 4.340 0.000 0.000 0.199 156 Q C 0.759 176.740 176.000 -0.031 0.000 0.957 156 Q CA 1.377 57.170 55.803 -0.016 0.000 0.857 156 Q CB 0.050 28.801 28.738 0.023 0.000 0.929 156 Q HN 0.733 nan 8.270 nan 0.000 0.453 157 L N -1.217 119.994 121.223 -0.020 0.000 2.466 157 L HA 0.396 4.736 4.340 0.000 0.000 0.257 157 L C -2.488 174.365 176.870 -0.028 0.000 1.189 157 L CA -2.323 52.504 54.840 -0.022 0.000 0.813 157 L CB -0.961 41.089 42.059 -0.015 0.000 1.118 157 L HN -0.278 nan 8.230 nan 0.000 0.471 158 P HA 0.089 nan 4.420 nan 0.000 0.268 158 P C -2.088 175.197 177.300 -0.025 0.000 1.208 158 P CA -0.727 62.358 63.100 -0.025 0.000 0.777 158 P CB -0.094 31.593 31.700 -0.021 0.000 0.875 159 P HA -0.241 nan 4.420 nan 0.000 0.216 159 P C 0.949 178.235 177.300 -0.023 0.000 1.157 159 P CA 1.809 64.894 63.100 -0.025 0.000 0.880 159 P CB -0.184 31.502 31.700 -0.022 0.000 0.791 160 E N -0.529 119.659 120.200 -0.020 0.000 2.268 160 E HA -0.148 4.202 4.350 0.000 0.000 0.195 160 E C 1.713 178.301 176.600 -0.020 0.000 0.995 160 E CA 0.842 57.231 56.400 -0.019 0.000 0.836 160 E CB -0.887 28.803 29.700 -0.016 0.000 0.763 160 E HN 0.396 nan 8.360 nan 0.000 0.491 161 E N -0.192 119.995 120.200 -0.021 0.000 2.358 161 E HA 0.034 4.384 4.350 0.000 0.000 0.195 161 E C 0.872 177.457 176.600 -0.026 0.000 1.010 161 E CA 0.809 57.197 56.400 -0.021 0.000 0.856 161 E CB 0.344 30.033 29.700 -0.019 0.000 0.795 161 E HN 0.377 nan 8.360 nan 0.000 0.504 162 G N 0.648 109.430 108.800 -0.029 0.000 2.151 162 G HA2 -0.127 3.833 3.960 0.000 0.000 0.156 162 G HA3 -0.127 3.833 3.960 0.000 0.000 0.156 162 G C 0.289 175.164 174.900 -0.041 0.000 1.017 162 G CA -0.129 44.950 45.100 -0.036 0.000 0.686 162 G HN 0.554 nan 8.290 nan 0.000 0.503 163 G N -1.306 107.472 108.800 -0.036 0.000 3.183 163 G HA2 0.761 4.721 3.960 0.000 0.000 0.247 163 G HA3 0.761 4.721 3.960 0.000 0.000 0.247 163 G C 0.128 175.007 174.900 -0.035 0.000 1.211 163 G CA -0.254 44.823 45.100 -0.038 0.000 0.835 163 G HN 0.820 nan 8.290 nan 0.000 0.604 164 L N -0.242 120.960 121.223 -0.034 0.000 3.631 164 L HA 0.319 4.659 4.340 0.000 0.000 0.346 164 L C -0.105 176.744 176.870 -0.036 0.000 1.329 164 L CA -0.523 54.298 54.840 -0.032 0.000 1.018 164 L CB 0.343 42.385 42.059 -0.029 0.000 1.412 164 L HN 0.422 nan 8.230 nan 0.000 0.618 165 N N 2.207 120.881 118.700 -0.043 0.000 2.688 165 N HA -0.147 4.593 4.740 0.000 0.000 0.258 165 N C 0.132 175.601 175.510 -0.068 0.000 1.016 165 N CA 1.188 54.202 53.050 -0.060 0.000 0.747 165 N CB -0.555 37.899 38.487 -0.055 0.000 0.895 165 N HN 0.668 nan 8.380 nan 0.000 0.543 166 G N -1.233 107.533 108.800 -0.057 0.000 2.658 166 G HA2 0.659 4.619 3.960 0.000 0.000 0.292 166 G HA3 0.659 4.619 3.960 0.000 0.000 0.292 166 G C -0.355 174.539 174.900 -0.010 0.000 1.320 166 G CA -0.322 44.753 45.100 -0.041 0.000 0.933 166 G HN 0.129 nan 8.290 nan 0.000 0.476 167 S N -1.882 113.838 115.700 0.033 0.000 2.686 167 S HA 0.704 5.174 4.470 0.000 0.000 0.270 167 S C -0.329 174.340 174.600 0.116 0.000 1.194 167 S CA -0.428 57.858 58.200 0.144 0.000 0.990 167 S CB 1.570 64.878 63.200 0.179 0.000 1.029 167 S HN 0.544 nan 8.310 nan 0.000 0.560 168 V N 1.729 121.761 119.914 0.197 0.000 2.686 168 V HA 0.436 4.556 4.120 0.000 0.000 0.306 168 V C -1.079 175.117 176.094 0.171 0.000 1.065 168 V CA -0.638 61.747 62.300 0.143 0.000 0.894 168 V CB 1.795 33.715 31.823 0.161 0.000 1.004 168 V HN 0.640 nan 8.190 nan 0.000 0.424 169 I N 3.731 124.338 120.570 0.062 0.000 2.339 169 I HA 0.374 4.544 4.170 0.000 0.000 0.290 169 I C -0.914 175.230 176.117 0.046 0.000 0.994 169 I CA -0.376 60.953 61.300 0.049 0.000 1.191 169 I CB 1.637 39.614 38.000 -0.039 0.000 1.343 169 I HN 0.734 nan 8.210 nan 0.000 0.458 170 W N 8.249 129.455 121.300 -0.156 0.000 2.424 170 W HA 0.420 5.080 4.660 0.000 0.000 0.318 170 W C -1.314 175.076 176.519 -0.215 0.000 1.016 170 W CA -0.889 56.313 57.345 -0.240 0.000 1.268 170 W CB 1.475 30.641 29.460 -0.491 0.000 1.297 170 W HN 0.176 nan 8.180 nan 0.000 0.428 171 I N 5.318 125.959 120.570 0.117 0.000 2.291 171 I HA 0.048 4.218 4.170 0.000 0.000 0.290 171 I C -0.046 176.187 176.117 0.193 0.000 1.050 171 I CA -0.344 61.007 61.300 0.084 0.000 1.245 171 I CB 0.559 38.557 38.000 -0.004 0.000 1.405 171 I HN 0.284 nan 8.210 nan 0.000 0.478 172 D N 4.364 124.882 120.400 0.196 0.000 2.329 172 D HA 0.268 4.908 4.640 0.000 0.000 0.232 172 D C 1.103 177.436 176.300 0.056 0.000 1.088 172 D CA -0.159 53.964 54.000 0.205 0.000 0.835 172 D CB 1.357 42.248 40.800 0.150 0.000 1.078 172 D HN 0.642 nan 8.370 nan 0.000 0.495 173 T N 0.107 114.682 114.554 0.035 0.000 2.990 173 T HA 0.136 4.486 4.350 0.000 0.000 0.250 173 T C 0.793 175.491 174.700 -0.003 0.000 1.041 173 T CA 0.052 62.105 62.100 -0.078 0.000 1.010 173 T CB 0.057 68.720 68.868 -0.342 0.000 1.003 173 T HN 0.367 nan 8.240 nan 0.000 0.499 174 E N 1.284 121.531 120.200 0.078 0.000 2.558 174 E HA 0.257 4.607 4.350 0.000 0.000 0.205 174 E C -0.068 176.633 176.600 0.169 0.000 1.006 174 E CA -0.452 56.027 56.400 0.132 0.000 0.961 174 E CB 0.065 29.843 29.700 0.130 0.000 1.044 174 E HN 0.426 nan 8.360 nan 0.000 0.465 175 N N 1.319 120.124 118.700 0.176 0.000 2.727 175 N HA -0.176 4.564 4.740 0.000 0.000 0.249 175 N C 0.317 175.921 175.510 0.157 0.000 1.048 175 N CA 1.282 54.434 53.050 0.171 0.000 0.714 175 N CB -1.098 37.494 38.487 0.175 0.000 0.959 175 N HN 0.311 nan 8.380 nan 0.000 0.544 176 T N -3.745 110.923 114.554 0.190 0.000 3.085 176 T HA 0.189 4.539 4.350 0.000 0.000 0.264 176 T C 0.173 175.019 174.700 0.244 0.000 1.019 176 T CA -0.482 61.739 62.100 0.202 0.000 0.910 176 T CB -0.249 68.757 68.868 0.229 0.000 1.059 176 T HN 0.294 nan 8.240 nan 0.000 0.542 177 F N 3.825 123.752 119.950 -0.038 0.000 2.421 177 F HA 0.567 5.094 4.527 0.000 0.000 0.358 177 F C -0.132 175.592 175.800 -0.126 0.000 1.115 177 F CA -1.676 56.160 58.000 -0.273 0.000 1.160 177 F CB 0.515 39.019 39.000 -0.828 0.000 1.123 177 F HN -0.164 nan 8.300 nan 0.000 0.508 178 R N 8.829 129.006 120.500 -0.539 0.000 2.272 178 R HA 0.236 4.576 4.340 0.000 0.000 0.323 178 R C -1.929 173.821 176.300 -0.916 0.000 1.002 178 R CA -2.165 53.548 56.100 -0.646 0.000 0.900 178 R CB 0.794 30.858 30.300 -0.393 0.000 1.151 178 R HN 0.428 nan 8.270 nan 0.000 0.507 179 P HA -0.154 nan 4.420 nan 0.000 0.218 179 P C 0.266 177.359 177.300 -0.346 0.000 1.148 179 P CA 1.193 63.881 63.100 -0.686 0.000 0.822 179 P CB 0.589 32.046 31.700 -0.404 0.000 0.784 180 E N 0.179 120.197 120.200 -0.304 0.000 2.118 180 E HA -0.206 4.144 4.350 0.000 0.000 0.195 180 E C 2.238 178.718 176.600 -0.199 0.000 0.992 180 E CA 1.220 57.501 56.400 -0.200 0.000 0.804 180 E CB -0.686 28.912 29.700 -0.171 0.000 0.741 180 E HN 0.087 nan 8.360 nan 0.000 0.458 181 R N 0.663 120.994 120.500 -0.283 0.000 2.189 181 R HA 0.042 4.382 4.340 0.000 0.000 0.218 181 R C 1.664 177.833 176.300 -0.217 0.000 1.074 181 R CA 1.008 56.930 56.100 -0.296 0.000 0.991 181 R CB -0.275 29.718 30.300 -0.512 0.000 0.883 181 R HN 0.279 nan 8.270 nan 0.000 0.457 182 I N -0.748 119.725 120.570 -0.163 0.000 2.364 182 I HA -0.045 4.125 4.170 0.000 0.000 0.241 182 I C 2.391 178.496 176.117 -0.020 0.000 1.082 182 I CA 0.482 61.777 61.300 -0.008 0.000 1.401 182 I CB -0.260 37.793 38.000 0.088 0.000 1.126 182 I HN 0.159 nan 8.210 nan 0.000 0.429 183 R N 1.106 121.575 120.500 -0.053 0.000 2.159 183 R HA -0.332 4.008 4.340 0.000 0.000 0.249 183 R C 2.204 178.484 176.300 -0.033 0.000 1.136 183 R CA 2.621 58.698 56.100 -0.039 0.000 0.951 183 R CB -0.405 29.858 30.300 -0.062 0.000 0.876 183 R HN 0.387 nan 8.270 nan 0.000 0.440 184 E N 0.203 120.372 120.200 -0.052 0.000 2.049 184 E HA -0.245 4.105 4.350 0.000 0.000 0.198 184 E C 2.032 178.616 176.600 -0.026 0.000 1.007 184 E CA 1.978 58.352 56.400 -0.044 0.000 0.809 184 E CB -0.224 29.440 29.700 -0.061 0.000 0.749 184 E HN 0.503 nan 8.360 nan 0.000 0.450 185 I N 1.051 121.609 120.570 -0.020 0.000 2.194 185 I HA -0.325 3.845 4.170 0.000 0.000 0.246 185 I C 2.651 178.772 176.117 0.006 0.000 1.093 185 I CA 1.195 62.494 61.300 -0.001 0.000 1.355 185 I CB -0.453 37.560 38.000 0.021 0.000 1.046 185 I HN 0.251 nan 8.210 nan 0.000 0.413 186 A N 1.067 123.895 122.820 0.012 0.000 1.858 186 A HA -0.282 4.038 4.320 0.000 0.000 0.216 186 A C 2.315 179.902 177.584 0.006 0.000 1.190 186 A CA 1.991 54.036 52.037 0.015 0.000 0.617 186 A CB -0.939 18.075 19.000 0.023 0.000 0.827 186 A HN 0.631 nan 8.150 nan 0.000 0.443 187 Q N -0.201 119.599 119.800 -0.000 0.000 2.002 187 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 187 Q C 1.405 177.403 176.000 -0.004 0.000 0.988 187 Q CA 1.843 57.644 55.803 -0.004 0.000 0.843 187 Q CB -0.777 27.955 28.738 -0.009 0.000 0.908 187 Q HN 0.722 nan 8.270 nan 0.000 0.420 188 N N 0.165 118.861 118.700 -0.007 0.000 2.666 188 N HA -0.046 4.694 4.740 0.000 0.000 0.194 188 N C 0.540 176.048 175.510 -0.003 0.000 1.220 188 N CA 0.064 53.110 53.050 -0.006 0.000 0.928 188 N CB 0.119 38.601 38.487 -0.008 0.000 0.997 188 N HN 0.230 nan 8.380 nan 0.000 0.447 189 R N -1.080 119.419 120.500 -0.002 0.000 2.590 189 R HA 0.113 4.453 4.340 0.000 0.000 0.410 189 R C 0.640 176.940 176.300 -0.000 0.000 1.010 189 R CA 0.156 56.256 56.100 -0.001 0.000 1.155 189 R CB 0.923 31.223 30.300 0.000 0.000 1.455 189 R HN 0.161 nan 8.270 nan 0.000 0.567 190 G N 1.245 110.045 108.800 -0.000 0.000 2.184 190 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 190 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 190 G C 0.048 174.950 174.900 0.003 0.000 0.975 190 G CA 0.173 45.273 45.100 0.000 0.000 0.642 190 G HN 0.187 nan 8.290 nan 0.000 0.536 191 L N 0.454 121.681 121.223 0.006 0.000 2.344 191 L HA 0.467 4.807 4.340 0.000 0.000 0.272 191 L C 0.280 177.157 176.870 0.013 0.000 1.035 191 L CA -0.908 53.939 54.840 0.012 0.000 0.807 191 L CB 1.285 43.354 42.059 0.018 0.000 1.237 191 L HN 0.153 nan 8.230 nan 0.000 0.442 192 D N 3.901 124.311 120.400 0.018 0.000 2.367 192 D HA 0.038 4.678 4.640 0.000 0.000 0.255 192 D C -1.361 174.949 176.300 0.017 0.000 1.300 192 D CA -1.670 52.340 54.000 0.016 0.000 0.959 192 D CB 0.892 41.704 40.800 0.019 0.000 1.064 192 D HN 0.178 nan 8.370 nan 0.000 0.509 193 P HA -0.211 nan 4.420 nan 0.000 0.216 193 P C 0.483 177.782 177.300 -0.001 0.000 1.154 193 P CA 1.255 64.356 63.100 0.002 0.000 0.865 193 P CB 0.300 31.994 31.700 -0.010 0.000 0.789 194 D N -1.136 119.260 120.400 -0.006 0.000 2.348 194 D HA -0.113 4.527 4.640 0.000 0.000 0.216 194 D C 1.990 178.281 176.300 -0.015 0.000 0.970 194 D CA 0.752 54.743 54.000 -0.016 0.000 0.889 194 D CB -0.299 40.491 40.800 -0.018 0.000 0.912 194 D HN 0.252 nan 8.370 nan 0.000 0.524 195 E N -0.013 120.195 120.200 0.012 0.000 2.075 195 E HA -0.018 4.332 4.350 0.000 0.000 0.190 195 E C 1.937 178.581 176.600 0.074 0.000 0.969 195 E CA 0.347 56.771 56.400 0.040 0.000 0.815 195 E CB -0.431 29.311 29.700 0.070 0.000 0.776 195 E HN -0.014 nan 8.360 nan 0.000 0.457 196 V N 0.774 120.739 119.914 0.085 0.000 2.250 196 V HA -0.260 3.860 4.120 0.000 0.000 0.250 196 V C 2.030 178.171 176.094 0.077 0.000 1.060 196 V CA 1.733 64.101 62.300 0.115 0.000 1.030 196 V CB -0.457 31.414 31.823 0.080 0.000 0.643 196 V HN 0.294 nan 8.190 nan 0.000 0.445 197 L N -0.248 120.982 121.223 0.011 0.000 2.700 197 L HA -0.038 4.302 4.340 0.000 0.000 0.240 197 L C 1.831 178.612 176.870 -0.147 0.000 1.162 197 L CA 1.501 56.322 54.840 -0.033 0.000 0.874 197 L CB -0.905 41.132 42.059 -0.036 0.000 1.001 197 L HN 0.327 nan 8.230 nan 0.000 0.447 198 K N -1.617 118.641 120.400 -0.236 0.000 2.358 198 K HA 0.191 4.511 4.320 0.000 0.000 0.197 198 K C 0.235 176.392 176.600 -0.740 0.000 1.025 198 K CA 0.085 56.086 56.287 -0.476 0.000 1.104 198 K CB 0.453 32.658 32.500 -0.491 0.000 0.855 198 K HN 0.348 nan 8.250 nan 0.000 0.531 199 H N -0.034 119.014 119.070 -0.037 0.000 2.575 199 H HA 0.332 4.888 4.556 0.000 0.000 0.256 199 H C -0.499 174.926 175.328 0.162 0.000 1.162 199 H CA -0.126 55.988 56.048 0.110 0.000 0.969 199 H CB 0.583 30.413 29.762 0.113 0.000 1.796 199 H HN -0.010 nan 8.280 nan 0.000 0.607 200 I N 1.176 121.756 120.570 0.016 0.000 2.499 200 I HA 0.215 4.385 4.170 0.000 0.000 0.288 200 I C -1.236 174.815 176.117 -0.110 0.000 1.048 200 I CA -0.864 60.505 61.300 0.114 0.000 1.062 200 I CB 1.975 40.051 38.000 0.126 0.000 1.238 200 I HN -0.082 nan 8.210 nan 0.000 0.426 201 Y N 5.470 125.761 120.300 -0.014 0.000 2.331 201 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 201 Y C 0.018 175.866 175.900 -0.087 0.000 0.960 201 Y CA -1.140 56.936 58.100 -0.040 0.000 1.130 201 Y CB 1.680 40.126 38.460 -0.022 0.000 1.164 201 Y HN 0.227 nan 8.280 nan 0.000 0.458 202 V N -0.015 119.876 119.914 -0.038 0.000 2.975 202 V HA 1.044 5.164 4.120 0.000 0.000 0.318 202 V C -0.246 175.822 176.094 -0.043 0.000 1.077 202 V CA -1.285 60.939 62.300 -0.127 0.000 1.000 202 V CB 1.668 33.264 31.823 -0.378 0.000 1.066 202 V HN 0.866 nan 8.190 nan 0.000 0.452 203 A N 2.037 124.821 122.820 -0.059 0.000 2.488 203 A HA 0.757 5.077 4.320 0.000 0.000 0.295 203 A C -0.605 176.889 177.584 -0.151 0.000 1.045 203 A CA -0.853 51.132 52.037 -0.087 0.000 0.703 203 A CB 1.624 20.567 19.000 -0.095 0.000 1.271 203 A HN 0.703 nan 8.150 nan 0.000 0.400 204 R N 1.288 121.654 120.500 -0.224 0.000 2.234 204 R HA 0.549 4.889 4.340 0.000 0.000 0.324 204 R C -0.032 175.838 176.300 -0.716 0.000 1.054 204 R CA -0.018 55.872 56.100 -0.350 0.000 0.912 204 R CB 1.404 31.526 30.300 -0.296 0.000 1.030 204 R HN 0.841 nan 8.270 nan 0.000 0.455 205 A N 4.102 126.625 122.820 -0.496 0.000 2.249 205 A HA 0.384 4.704 4.320 0.000 0.000 0.314 205 A C 0.372 177.959 177.584 0.005 0.000 1.290 205 A CA -0.566 51.190 52.037 -0.468 0.000 0.893 205 A CB -0.020 18.853 19.000 -0.212 0.000 1.165 205 A HN 0.810 nan 8.150 nan 0.000 0.530 206 F N 1.583 121.840 119.950 0.512 0.000 2.789 206 F HA 0.090 4.617 4.527 0.000 0.000 0.300 206 F C 1.013 176.734 175.800 -0.132 0.000 1.132 206 F CA 0.416 58.576 58.000 0.266 0.000 1.404 206 F CB 0.159 39.262 39.000 0.171 0.000 1.114 206 F HN 0.789 nan 8.300 nan 0.000 0.584 207 N N -3.231 115.423 118.700 -0.077 0.000 3.355 207 N HA 0.071 4.811 4.740 0.000 0.000 0.238 207 N C 0.047 175.479 175.510 -0.131 0.000 1.466 207 N CA -0.262 52.453 53.050 -0.558 0.000 0.882 207 N CB 0.510 38.829 38.487 -0.279 0.000 1.406 207 N HN -0.301 nan 8.380 nan 0.000 0.500 208 S N -0.124 115.423 115.700 -0.254 0.000 2.368 208 S HA -0.177 4.293 4.470 0.000 0.000 0.226 208 S C 1.247 175.718 174.600 -0.214 0.000 1.044 208 S CA 1.581 59.529 58.200 -0.420 0.000 1.062 208 S CB -0.713 62.126 63.200 -0.602 0.000 0.931 208 S HN 0.622 nan 8.310 nan 0.000 0.440 209 N N 0.586 119.234 118.700 -0.088 0.000 2.069 209 N HA -0.138 4.602 4.740 0.000 0.000 0.191 209 N C 1.607 177.158 175.510 0.068 0.000 1.031 209 N CA 1.247 54.297 53.050 0.000 0.000 0.852 209 N CB -0.778 37.717 38.487 0.013 0.000 1.018 209 N HN 0.642 nan 8.380 nan 0.000 0.423 210 H N 0.642 119.688 119.070 -0.040 0.000 2.290 210 H HA -0.080 4.476 4.556 0.000 0.000 0.298 210 H C 1.199 176.515 175.328 -0.020 0.000 1.087 210 H CA 0.849 56.887 56.048 -0.017 0.000 1.291 210 H CB 0.223 29.981 29.762 -0.007 0.000 1.369 210 H HN 0.277 nan 8.280 nan 0.000 0.492 214 L N 0.303 121.546 121.223 0.034 0.000 2.064 214 L HA -0.284 4.056 4.340 0.000 0.000 0.216 214 L C 2.332 179.215 176.870 0.022 0.000 1.077 214 L CA 1.929 56.763 54.840 -0.009 0.000 0.766 214 L CB -0.814 41.177 42.059 -0.112 0.000 0.890 214 L HN 0.351 nan 8.230 nan 0.000 0.435 215 V N -0.586 119.374 119.914 0.076 0.000 2.343 215 V HA -0.297 3.823 4.120 0.000 0.000 0.247 215 V C 2.445 178.566 176.094 0.046 0.000 1.051 215 V CA 1.870 64.210 62.300 0.067 0.000 1.036 215 V CB -0.466 31.434 31.823 0.127 0.000 0.654 215 V HN 0.548 nan 8.190 nan 0.000 0.451 216 Q N -0.594 119.248 119.800 0.069 0.000 2.167 216 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 216 Q C 2.105 178.124 176.000 0.032 0.000 0.970 216 Q CA 1.388 57.225 55.803 0.056 0.000 0.855 216 Q CB -0.182 28.598 28.738 0.070 0.000 0.911 216 Q HN 0.678 nan 8.270 nan 0.000 0.438 217 Q N -0.208 119.608 119.800 0.026 0.000 2.432 217 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 217 Q C 1.787 177.775 176.000 -0.019 0.000 0.945 217 Q CA 0.516 56.325 55.803 0.010 0.000 0.924 217 Q CB 0.194 28.946 28.738 0.022 0.000 1.016 217 Q HN 0.339 nan 8.270 nan 0.000 0.503 218 A N 1.077 123.881 122.820 -0.028 0.000 2.066 218 A HA -0.200 4.120 4.320 0.000 0.000 0.218 218 A C 1.860 179.377 177.584 -0.111 0.000 1.157 218 A CA 1.150 53.148 52.037 -0.066 0.000 0.670 218 A CB -0.232 18.732 19.000 -0.060 0.000 0.804 218 A HN 0.404 nan 8.150 nan 0.000 0.453 219 E N 0.297 120.446 120.200 -0.084 0.000 2.051 219 E HA -0.255 4.095 4.350 0.000 0.000 0.192 219 E C 1.349 177.863 176.600 -0.143 0.000 0.991 219 E CA 1.508 57.832 56.400 -0.126 0.000 0.799 219 E CB -0.186 29.503 29.700 -0.019 0.000 0.748 219 E HN 0.553 nan 8.360 nan 0.000 0.449 220 D N 0.320 120.673 120.400 -0.079 0.000 2.160 220 D HA -0.239 4.401 4.640 0.000 0.000 0.189 220 D C 1.861 178.091 176.300 -0.116 0.000 1.003 220 D CA 1.931 55.888 54.000 -0.071 0.000 0.846 220 D CB -0.142 40.635 40.800 -0.039 0.000 0.949 220 D HN 0.059 nan 8.370 nan 0.000 0.446 221 K N 0.394 120.710 120.400 -0.141 0.000 1.991 221 K HA -0.094 4.226 4.320 0.000 0.000 0.212 221 K C 2.063 178.512 176.600 -0.253 0.000 1.049 221 K CA 1.053 57.219 56.287 -0.200 0.000 0.932 221 K CB -0.503 31.857 32.500 -0.233 0.000 0.717 221 K HN 0.132 nan 8.250 nan 0.000 0.441 222 I N 0.885 121.279 120.570 -0.293 0.000 2.143 222 I HA -0.434 3.736 4.170 0.000 0.000 0.245 222 I C 2.368 178.262 176.117 -0.372 0.000 1.068 222 I CA 1.704 62.774 61.300 -0.384 0.000 1.326 222 I CB -0.340 37.310 38.000 -0.582 0.000 1.028 222 I HN 0.275 nan 8.210 nan 0.000 0.412 223 K N 0.515 120.715 120.400 -0.333 0.000 1.977 223 K HA -0.283 4.037 4.320 0.000 0.000 0.218 223 K C 2.039 178.574 176.600 -0.109 0.000 1.051 223 K CA 2.149 58.329 56.287 -0.178 0.000 0.953 223 K CB -0.323 32.124 32.500 -0.087 0.000 0.727 223 K HN 0.279 nan 8.250 nan 0.000 0.445 224 E N 0.590 120.729 120.200 -0.102 0.000 2.072 224 E HA -0.268 4.082 4.350 0.000 0.000 0.218 224 E C 1.817 178.374 176.600 -0.072 0.000 1.051 224 E CA 1.747 58.103 56.400 -0.074 0.000 0.880 224 E CB -0.081 29.569 29.700 -0.082 0.000 0.783 224 E HN 0.153 nan 8.360 nan 0.000 0.473 225 L N 0.883 122.038 121.223 -0.114 0.000 2.353 225 L HA -0.156 4.184 4.340 0.000 0.000 0.220 225 L C 2.570 179.403 176.870 -0.063 0.000 1.133 225 L CA 0.644 55.429 54.840 -0.091 0.000 0.798 225 L CB -1.090 40.880 42.059 -0.149 0.000 0.922 225 L HN 0.389 nan 8.230 nan 0.000 0.445 226 L N 0.715 121.896 121.223 -0.071 0.000 1.997 226 L HA -0.203 4.137 4.340 0.000 0.000 0.216 226 L C 1.231 178.103 176.870 0.003 0.000 1.074 226 L CA 1.814 56.639 54.840 -0.025 0.000 0.763 226 L CB -0.534 41.532 42.059 0.011 0.000 0.890 226 L HN 0.332 nan 8.230 nan 0.000 0.434 227 N N 0.656 119.358 118.700 0.004 0.000 3.188 227 N HA 0.181 4.921 4.740 0.000 0.000 0.279 227 N C -0.670 174.844 175.510 0.007 0.000 1.213 227 N CA 0.146 53.202 53.050 0.010 0.000 1.138 227 N CB 0.322 38.817 38.487 0.013 0.000 1.417 227 N HN 0.292 nan 8.380 nan 0.000 0.526 228 T N -0.549 114.008 114.554 0.005 0.000 2.868 228 T HA 0.093 4.443 4.350 0.000 0.000 0.306 228 T C 0.584 175.286 174.700 0.003 0.000 1.224 228 T CA -0.716 61.390 62.100 0.010 0.000 1.012 228 T CB 1.847 70.725 68.868 0.017 0.000 1.221 228 T HN 0.289 nan 8.240 nan 0.000 0.499 229 D N 0.816 121.219 120.400 0.004 0.000 2.384 229 D HA -0.088 4.552 4.640 0.000 0.000 0.222 229 D C 0.427 176.706 176.300 -0.035 0.000 0.976 229 D CA 0.641 54.635 54.000 -0.011 0.000 0.915 229 D CB 0.425 41.221 40.800 -0.007 0.000 0.896 229 D HN 0.299 nan 8.370 nan 0.000 0.523 230 R N 0.435 120.914 120.500 -0.034 0.000 2.855 230 R HA 0.302 4.642 4.340 0.000 0.000 0.261 230 R C -2.786 173.501 176.300 -0.022 0.000 1.826 230 R CA -1.254 54.807 56.100 -0.064 0.000 1.435 230 R CB 2.008 32.200 30.300 -0.181 0.000 1.383 230 R HN 0.041 nan 8.270 nan 0.000 0.583 231 P HA 0.080 nan 4.420 nan 0.000 0.275 231 P C -0.230 177.050 177.300 -0.032 0.000 1.266 231 P CA -0.532 62.552 63.100 -0.027 0.000 0.793 231 P CB 0.705 32.396 31.700 -0.015 0.000 1.074 232 V N 2.099 121.976 119.914 -0.062 0.000 2.572 232 V HA 0.072 4.192 4.120 0.000 0.000 0.291 232 V C 1.285 177.358 176.094 -0.036 0.000 1.039 232 V CA 0.756 63.019 62.300 -0.062 0.000 1.055 232 V CB 0.187 31.937 31.823 -0.122 0.000 0.969 232 V HN 0.571 nan 8.190 nan 0.000 0.482 233 K N 2.913 123.300 120.400 -0.023 0.000 2.529 233 K HA 0.331 4.651 4.320 0.000 0.000 0.215 233 K C -0.638 175.946 176.600 -0.027 0.000 1.286 233 K CA -0.167 56.109 56.287 -0.019 0.000 0.997 233 K CB 1.160 33.648 32.500 -0.019 0.000 1.063 233 K HN 0.457 nan 8.250 nan 0.000 0.590 234 L N 1.346 122.549 121.223 -0.033 0.000 2.409 234 L HA 0.509 4.849 4.340 0.000 0.000 0.272 234 L C -1.606 175.225 176.870 -0.064 0.000 0.980 234 L CA -0.731 54.077 54.840 -0.053 0.000 0.826 234 L CB 1.755 43.774 42.059 -0.067 0.000 1.268 234 L HN -0.035 nan 8.230 nan 0.000 0.407 235 L N 6.134 127.308 121.223 -0.082 0.000 2.372 235 L HA 0.625 4.965 4.340 0.000 0.000 0.273 235 L C -1.161 175.613 176.870 -0.160 0.000 0.989 235 L CA -0.281 54.494 54.840 -0.107 0.000 0.841 235 L CB 1.191 43.195 42.059 -0.091 0.000 1.225 235 L HN 0.609 nan 8.230 nan 0.000 0.414 236 I N 5.174 125.576 120.570 -0.280 0.000 2.392 236 I HA 0.400 4.570 4.170 0.000 0.000 0.295 236 I C -0.664 175.212 176.117 -0.402 0.000 0.985 236 I CA -0.848 60.182 61.300 -0.449 0.000 1.221 236 I CB 1.963 39.327 38.000 -1.060 0.000 1.366 236 I HN 0.242 nan 8.210 nan 0.000 0.467 237 V N 4.456 124.190 119.914 -0.300 0.000 2.357 237 V HA 0.306 4.426 4.120 0.000 0.000 0.281 237 V C -1.094 174.903 176.094 -0.160 0.000 1.015 237 V CA -0.359 61.834 62.300 -0.177 0.000 0.827 237 V CB 1.492 33.252 31.823 -0.105 0.000 1.018 237 V HN 0.706 nan 8.190 nan 0.000 0.432 238 D N 2.980 123.324 120.400 -0.094 0.000 2.575 238 D HA 0.403 5.043 4.640 0.000 0.000 0.250 238 D C -0.458 175.889 176.300 0.079 0.000 1.279 238 D CA 0.014 54.012 54.000 -0.003 0.000 0.925 238 D CB 2.123 42.945 40.800 0.038 0.000 1.261 238 D HN 0.463 nan 8.370 nan 0.000 0.567 239 S N 3.046 118.760 115.700 0.023 0.000 2.585 239 S HA 0.294 4.764 4.470 0.000 0.000 0.277 239 S C 0.888 175.489 174.600 0.001 0.000 1.241 239 S CA -0.740 57.462 58.200 0.004 0.000 1.041 239 S CB 1.111 64.323 63.200 0.021 0.000 0.987 239 S HN 0.526 nan 8.310 nan 0.000 0.512 240 L N 4.458 125.690 121.223 0.014 0.000 2.131 240 L HA 0.127 4.467 4.340 0.000 0.000 0.206 240 L C 2.299 179.290 176.870 0.202 0.000 1.087 240 L CA 2.485 57.377 54.840 0.086 0.000 0.767 240 L CB -0.735 41.325 42.059 0.001 0.000 0.917 240 L HN 0.955 nan 8.230 nan 0.000 0.441 241 T N -4.677 109.961 114.554 0.141 0.000 3.037 241 T HA 0.009 4.359 4.350 0.000 0.000 0.252 241 T C 1.975 176.807 174.700 0.222 0.000 1.073 241 T CA 0.666 62.890 62.100 0.207 0.000 1.091 241 T CB -0.396 68.525 68.868 0.089 0.000 0.935 241 T HN 0.338 nan 8.240 nan 0.000 0.488 242 S N 2.122 117.892 115.700 0.117 0.000 2.422 242 S HA -0.414 4.056 4.470 0.000 0.000 0.248 242 S C 1.864 176.566 174.600 0.170 0.000 1.069 242 S CA 2.385 60.637 58.200 0.087 0.000 1.214 242 S CB -1.106 62.068 63.200 -0.043 0.000 1.122 242 S HN 0.833 nan 8.310 nan 0.000 0.432 243 H N -1.160 117.959 119.070 0.081 0.000 2.387 243 H HA -0.024 4.532 4.556 0.000 0.000 0.299 243 H C 2.028 177.358 175.328 0.002 0.000 1.090 243 H CA 1.585 57.623 56.048 -0.016 0.000 1.332 243 H CB -0.263 29.410 29.762 -0.149 0.000 1.386 243 H HN 0.470 nan 8.280 nan 0.000 0.516 244 F N 1.042 121.151 119.950 0.265 0.000 2.134 244 F HA -0.164 4.363 4.527 0.000 0.000 0.299 244 F C 2.509 178.480 175.800 0.285 0.000 1.097 244 F CA 1.297 59.467 58.000 0.284 0.000 1.264 244 F CB -0.045 39.033 39.000 0.129 0.000 1.001 244 F HN 0.143 nan 8.300 nan 0.000 0.479 245 R N -0.785 119.929 120.500 0.357 0.000 2.323 245 R HA 0.101 4.441 4.340 0.000 0.000 0.198 245 R C 1.103 177.516 176.300 0.188 0.000 0.988 245 R CA 1.135 57.382 56.100 0.244 0.000 1.041 245 R CB -0.386 30.013 30.300 0.165 0.000 0.926 245 R HN 0.026 nan 8.270 nan 0.000 0.476 246 S N 0.412 116.220 115.700 0.179 0.000 2.564 246 S HA 0.091 4.561 4.470 0.000 0.000 0.231 246 S C 1.046 175.668 174.600 0.036 0.000 1.067 246 S CA -0.064 58.197 58.200 0.103 0.000 0.908 246 S CB 0.498 63.759 63.200 0.103 0.000 0.809 246 S HN 0.431 nan 8.310 nan 0.000 0.491 247 E N 0.083 120.287 120.200 0.006 0.000 2.318 247 E HA 0.039 4.389 4.350 0.000 0.000 0.193 247 E C -0.679 175.688 176.600 -0.388 0.000 0.998 247 E CA 0.560 56.822 56.400 -0.230 0.000 0.859 247 E CB 0.154 29.632 29.700 -0.370 0.000 0.812 247 E HN 0.484 nan 8.360 nan 0.000 0.492 248 Y N 1.322 121.664 120.300 0.071 0.000 2.854 248 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 248 Y C 0.777 176.720 175.900 0.072 0.000 1.037 248 Y CA -0.644 57.504 58.100 0.080 0.000 1.263 248 Y CB 0.609 39.142 38.460 0.122 0.000 1.120 248 Y HN 0.074 nan 8.280 nan 0.000 0.532 249 I N -1.665 118.976 120.570 0.118 0.000 4.557 249 I HA 0.449 4.619 4.170 0.000 0.000 0.333 249 I C 0.814 176.975 176.117 0.073 0.000 1.332 249 I CA 0.128 61.487 61.300 0.099 0.000 1.240 249 I CB -0.374 37.666 38.000 0.068 0.000 1.312 249 I HN 0.517 nan 8.210 nan 0.000 0.457 250 G N 1.921 110.758 108.800 0.060 0.000 2.514 250 G HA2 0.231 4.191 3.960 0.000 0.000 0.245 250 G HA3 0.231 4.191 3.960 0.000 0.000 0.245 250 G C -0.004 174.929 174.900 0.056 0.000 1.488 250 G CA -0.539 44.588 45.100 0.046 0.000 1.063 250 G HN 0.192 nan 8.290 nan 0.000 0.557 251 R N -0.442 120.085 120.500 0.045 0.000 2.594 251 R HA 0.298 4.638 4.340 0.000 0.000 0.272 251 R C 1.412 177.746 176.300 0.055 0.000 1.074 251 R CA 0.760 56.886 56.100 0.043 0.000 1.105 251 R CB 0.514 30.833 30.300 0.031 0.000 1.008 251 R HN 0.908 nan 8.270 nan 0.000 0.472 252 G N 1.474 110.305 108.800 0.051 0.000 2.360 252 G HA2 -0.389 3.572 3.960 0.000 0.000 0.302 252 G HA3 -0.389 3.572 3.960 0.000 0.000 0.302 252 G C 0.890 175.840 174.900 0.082 0.000 0.985 252 G CA 1.047 46.180 45.100 0.054 0.000 0.767 252 G HN 0.728 nan 8.290 nan 0.000 0.513 253 A N -0.909 121.977 122.820 0.111 0.000 1.975 253 A HA 0.357 4.677 4.320 0.000 0.000 0.215 253 A C 2.271 179.958 177.584 0.172 0.000 1.170 253 A CA 1.688 53.841 52.037 0.192 0.000 0.656 253 A CB -0.173 18.959 19.000 0.220 0.000 0.821 253 A HN 1.062 nan 8.150 nan 0.000 0.449 254 L N -0.077 121.214 121.223 0.114 0.000 2.129 254 L HA -0.161 4.179 4.340 0.000 0.000 0.212 254 L C 2.576 179.461 176.870 0.025 0.000 1.087 254 L CA 2.082 56.967 54.840 0.074 0.000 0.757 254 L CB -0.483 41.612 42.059 0.060 0.000 0.896 254 L HN 0.358 nan 8.230 nan 0.000 0.434 255 A N -0.974 121.861 122.820 0.025 0.000 1.872 255 A HA -0.215 4.105 4.320 0.000 0.000 0.214 255 A C 2.282 179.852 177.584 -0.023 0.000 1.187 255 A CA 1.382 53.418 52.037 -0.002 0.000 0.614 255 A CB -0.659 18.345 19.000 0.007 0.000 0.826 255 A HN 0.535 nan 8.150 nan 0.000 0.442 256 E N -0.303 119.899 120.200 0.004 0.000 2.204 256 E HA -0.193 4.157 4.350 0.000 0.000 0.195 256 E C 2.146 178.614 176.600 -0.221 0.000 0.990 256 E CA 1.081 57.468 56.400 -0.021 0.000 0.821 256 E CB -0.113 29.657 29.700 0.116 0.000 0.750 256 E HN 0.549 nan 8.360 nan 0.000 0.477 257 R N -0.350 119.974 120.500 -0.292 0.000 2.115 257 R HA -0.108 4.232 4.340 0.000 0.000 0.226 257 R C 1.870 177.995 176.300 -0.292 0.000 1.100 257 R CA 1.152 56.955 56.100 -0.496 0.000 0.980 257 R CB 0.156 30.302 30.300 -0.257 0.000 0.875 257 R HN 0.208 nan 8.270 nan 0.000 0.445 258 Q N -0.080 119.624 119.800 -0.160 0.000 2.163 258 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 258 Q C 2.034 177.969 176.000 -0.108 0.000 0.954 258 Q CA 0.923 56.658 55.803 -0.113 0.000 0.851 258 Q CB 0.046 28.747 28.738 -0.062 0.000 0.928 258 Q HN 0.397 nan 8.270 nan 0.000 0.459 259 Q N 0.899 120.645 119.800 -0.090 0.000 2.050 259 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 259 Q C 1.932 177.901 176.000 -0.052 0.000 0.980 259 Q CA 1.081 56.852 55.803 -0.053 0.000 0.840 259 Q CB -0.205 28.516 28.738 -0.028 0.000 0.898 259 Q HN 0.365 nan 8.270 nan 0.000 0.424 260 K N 0.599 120.952 120.400 -0.077 0.000 2.025 260 K HA -0.016 4.304 4.320 0.000 0.000 0.207 260 K C 2.230 178.758 176.600 -0.121 0.000 1.049 260 K CA 0.420 56.700 56.287 -0.011 0.000 0.933 260 K CB -0.228 32.331 32.500 0.099 0.000 0.714 260 K HN 0.134 nan 8.250 nan 0.000 0.438 261 L N 1.053 122.042 121.223 -0.389 0.000 2.013 261 L HA -0.230 4.110 4.340 0.000 0.000 0.212 261 L C 2.353 179.092 176.870 -0.218 0.000 1.073 261 L CA 1.900 56.378 54.840 -0.604 0.000 0.753 261 L CB -0.679 41.049 42.059 -0.551 0.000 0.890 261 L HN 0.171 nan 8.230 nan 0.000 0.432 262 A N -0.241 122.510 122.820 -0.115 0.000 1.898 262 A HA -0.255 4.065 4.320 0.000 0.000 0.216 262 A C 2.211 179.801 177.584 0.010 0.000 1.181 262 A CA 1.812 53.829 52.037 -0.033 0.000 0.620 262 A CB -0.453 18.534 19.000 -0.021 0.000 0.819 262 A HN 0.357 nan 8.150 nan 0.000 0.442 263 K N -0.193 120.222 120.400 0.025 0.000 2.097 263 K HA -0.187 4.133 4.320 0.000 0.000 0.206 263 K C 1.863 178.533 176.600 0.116 0.000 1.049 263 K CA 2.031 58.356 56.287 0.064 0.000 0.933 263 K CB -0.727 31.816 32.500 0.072 0.000 0.717 263 K HN 0.761 nan 8.250 nan 0.000 0.442 264 H N -0.867 118.201 119.070 -0.004 0.000 2.270 264 H HA -0.110 4.446 4.556 0.000 0.000 0.299 264 H C 1.622 176.941 175.328 -0.015 0.000 1.077 264 H CA 1.563 57.620 56.048 0.015 0.000 1.294 264 H CB 0.079 29.854 29.762 0.021 0.000 1.371 264 H HN 0.069 nan 8.280 nan 0.000 0.491 265 L N 1.112 122.294 121.223 -0.068 0.000 2.043 265 L HA -0.193 4.147 4.340 0.000 0.000 0.212 265 L C 2.894 179.758 176.870 -0.010 0.000 1.075 265 L CA 1.843 56.606 54.840 -0.128 0.000 0.752 265 L CB -1.228 40.799 42.059 -0.053 0.000 0.891 265 L HN 0.381 nan 8.230 nan 0.000 0.432 266 A N -1.185 121.677 122.820 0.071 0.000 1.933 266 A HA -0.208 4.112 4.320 0.000 0.000 0.218 266 A C 2.021 179.646 177.584 0.068 0.000 1.175 266 A CA 1.757 53.860 52.037 0.111 0.000 0.628 266 A CB -0.560 18.475 19.000 0.059 0.000 0.814 266 A HN 0.441 nan 8.150 nan 0.000 0.444 267 D N -0.048 120.369 120.400 0.028 0.000 2.178 267 D HA -0.093 4.548 4.640 0.000 0.000 0.201 267 D C 1.920 178.209 176.300 -0.019 0.000 0.980 267 D CA 0.991 55.006 54.000 0.024 0.000 0.842 267 D CB -0.152 40.682 40.800 0.056 0.000 0.948 267 D HN 0.480 nan 8.370 nan 0.000 0.472 268 L N 0.129 121.285 121.223 -0.111 0.000 2.068 268 L HA -0.112 4.228 4.340 0.000 0.000 0.204 268 L C 2.531 179.340 176.870 -0.103 0.000 1.076 268 L CA 0.770 55.514 54.840 -0.160 0.000 0.753 268 L CB -0.452 41.426 42.059 -0.302 0.000 0.910 268 L HN 0.101 nan 8.230 nan 0.000 0.439 269 H N 0.112 119.147 119.070 -0.057 0.000 2.319 269 H HA -0.206 4.350 4.556 0.000 0.000 0.297 269 H C 2.400 177.717 175.328 -0.019 0.000 1.097 269 H CA 1.839 57.866 56.048 -0.036 0.000 1.285 269 H CB -0.084 29.655 29.762 -0.039 0.000 1.368 269 H HN 0.238 nan 8.280 nan 0.000 0.495 270 R N 0.645 121.215 120.500 0.116 0.000 2.082 270 R HA -0.136 4.204 4.340 0.000 0.000 0.234 270 R C 2.650 178.993 176.300 0.072 0.000 1.136 270 R CA 1.478 57.617 56.100 0.064 0.000 0.935 270 R CB -0.375 29.955 30.300 0.051 0.000 0.842 270 R HN 0.210 nan 8.270 nan 0.000 0.430 271 L N 0.318 121.603 121.223 0.104 0.000 2.043 271 L HA -0.223 4.117 4.340 0.000 0.000 0.212 271 L C 2.778 179.753 176.870 0.174 0.000 1.075 271 L CA 1.460 56.422 54.840 0.202 0.000 0.752 271 L CB -0.712 41.416 42.059 0.114 0.000 0.891 271 L HN 0.397 nan 8.230 nan 0.000 0.432 272 A N 0.417 123.283 122.820 0.076 0.000 1.892 272 A HA -0.268 4.052 4.320 0.000 0.000 0.218 272 A C 2.011 179.630 177.584 0.059 0.000 1.188 272 A CA 2.468 54.538 52.037 0.054 0.000 0.631 272 A CB -0.804 18.208 19.000 0.019 0.000 0.822 272 A HN 0.598 nan 8.150 nan 0.000 0.447 273 N N -0.606 118.122 118.700 0.046 0.000 2.220 273 N HA 0.028 4.768 4.740 0.000 0.000 0.182 273 N C 1.631 177.104 175.510 -0.062 0.000 1.023 273 N CA 0.593 53.648 53.050 0.008 0.000 0.856 273 N CB -0.132 38.365 38.487 0.017 0.000 0.997 273 N HN 0.270 nan 8.380 nan 0.000 0.429 274 L N 0.544 121.690 121.223 -0.128 0.000 2.187 274 L HA -0.148 4.192 4.340 0.000 0.000 0.213 274 L C 0.237 176.733 176.870 -0.623 0.000 1.100 274 L CA 2.022 56.620 54.840 -0.404 0.000 0.765 274 L CB -0.441 41.303 42.059 -0.524 0.000 0.904 274 L HN 0.323 nan 8.230 nan 0.000 0.437 275 Y N -1.553 118.740 120.300 -0.011 0.000 2.738 275 Y HA 0.192 4.742 4.550 0.000 0.000 0.249 275 Y C 0.446 176.334 175.900 -0.019 0.000 1.153 275 Y CA -1.039 57.051 58.100 -0.017 0.000 1.165 275 Y CB -0.013 38.433 38.460 -0.023 0.000 1.235 275 Y HN 0.133 nan 8.280 nan 0.000 0.559 276 D N 1.390 121.837 120.400 0.078 0.000 2.692 276 D HA -0.224 4.416 4.640 0.000 0.000 0.233 276 D C -0.540 175.790 176.300 0.048 0.000 1.172 276 D CA 0.706 54.733 54.000 0.044 0.000 0.636 276 D CB -0.856 39.960 40.800 0.026 0.000 1.028 276 D HN 0.429 nan 8.370 nan 0.000 0.419 277 I N -0.128 120.479 120.570 0.061 0.000 2.498 277 I HA 0.553 4.723 4.170 0.000 0.000 0.301 277 I C 0.856 176.978 176.117 0.009 0.000 0.984 277 I CA -1.000 60.319 61.300 0.031 0.000 1.204 277 I CB 1.719 39.739 38.000 0.032 0.000 1.362 277 I HN 0.185 nan 8.210 nan 0.000 0.471 278 A N 5.844 128.660 122.820 -0.008 0.000 2.274 278 A HA 0.615 4.935 4.320 0.000 0.000 0.309 278 A C -0.562 177.012 177.584 -0.017 0.000 1.226 278 A CA -0.406 51.626 52.037 -0.009 0.000 0.853 278 A CB 0.695 19.686 19.000 -0.016 0.000 1.146 278 A HN 0.447 nan 8.150 nan 0.000 0.518 279 V N 3.453 123.354 119.914 -0.023 0.000 2.347 279 V HA 0.356 4.476 4.120 0.000 0.000 0.280 279 V C -0.810 175.282 176.094 -0.004 0.000 1.021 279 V CA -0.198 62.070 62.300 -0.052 0.000 0.847 279 V CB 0.738 32.488 31.823 -0.122 0.000 0.990 279 V HN 0.753 nan 8.190 nan 0.000 0.444 280 F N 6.812 126.649 119.950 -0.188 0.000 2.444 280 F HA 0.753 5.280 4.527 0.000 0.000 0.342 280 F C -0.164 175.511 175.800 -0.210 0.000 1.121 280 F CA -0.675 57.211 58.000 -0.190 0.000 0.997 280 F CB 1.667 40.534 39.000 -0.221 0.000 1.130 280 F HN 0.371 nan 8.300 nan 0.000 0.454 281 V N 2.367 121.887 119.914 -0.657 0.000 2.789 281 V HA 0.835 4.955 4.120 0.000 0.000 0.311 281 V C -0.543 175.215 176.094 -0.560 0.000 1.073 281 V CA -0.452 61.563 62.300 -0.476 0.000 0.921 281 V CB 1.218 32.871 31.823 -0.283 0.000 1.009 281 V HN 0.872 nan 8.190 nan 0.000 0.426 282 T N 0.452 114.806 114.554 -0.335 0.000 2.918 282 T HA 0.606 4.956 4.350 0.000 0.000 0.286 282 T C -0.537 174.120 174.700 -0.071 0.000 1.026 282 T CA -0.507 61.467 62.100 -0.210 0.000 1.031 282 T CB 1.530 70.333 68.868 -0.108 0.000 1.046 282 T HN 1.070 nan 8.240 nan 0.000 0.479 283 N N 1.581 120.288 118.700 0.013 0.000 2.533 283 N HA 0.163 4.903 4.740 0.000 0.000 0.289 283 N C -0.985 174.601 175.510 0.126 0.000 1.103 283 N CA -0.405 52.680 53.050 0.060 0.000 0.877 283 N CB 1.773 40.285 38.487 0.042 0.000 1.419 283 N HN 0.768 nan 8.380 nan 0.000 0.517 284 Q N 2.960 122.826 119.800 0.109 0.000 2.313 284 Q HA 0.276 4.616 4.340 0.000 0.000 0.266 284 Q C -1.367 174.712 176.000 0.132 0.000 0.989 284 Q CA -0.066 55.822 55.803 0.142 0.000 0.890 284 Q CB 1.178 30.008 28.738 0.153 0.000 1.200 284 Q HN 0.383 nan 8.270 nan 0.000 0.396 285 V N 5.807 125.822 119.914 0.169 0.000 2.531 285 V HA 0.335 4.455 4.120 0.000 0.000 0.301 285 V C -0.944 175.218 176.094 0.113 0.000 1.034 285 V CA -0.112 62.259 62.300 0.119 0.000 0.865 285 V CB 1.411 33.324 31.823 0.149 0.000 0.995 285 V HN 1.154 nan 8.190 nan 0.000 0.424 303 H N -1.567 117.500 119.070 -0.004 0.000 2.781 303 H HA -0.169 4.387 4.556 0.000 0.000 0.301 303 H C 0.983 176.272 175.328 -0.066 0.000 1.124 303 H CA 0.722 56.745 56.048 -0.042 0.000 1.154 303 H CB -1.260 28.481 29.762 -0.034 0.000 1.355 303 H HN 0.542 nan 8.280 nan 0.000 0.385 304 I N 1.151 121.747 120.570 0.044 0.000 2.775 304 I HA 0.167 4.337 4.170 0.000 0.000 0.290 304 I C 0.770 176.795 176.117 -0.153 0.000 1.203 304 I CA 0.334 61.620 61.300 -0.023 0.000 1.433 304 I CB -0.148 37.858 38.000 0.009 0.000 1.354 304 I HN 0.404 nan 8.210 nan 0.000 0.579 305 L N 5.836 126.863 121.223 -0.327 0.000 2.630 305 L HA 0.790 5.130 4.340 0.000 0.000 0.258 305 L C -0.704 175.824 176.870 -0.571 0.000 1.072 305 L CA -0.934 53.647 54.840 -0.433 0.000 0.885 305 L CB 1.498 43.279 42.059 -0.463 0.000 1.502 305 L HN 0.467 nan 8.230 nan 0.000 0.406 306 A N -0.268 122.319 122.820 -0.389 0.000 2.798 306 A HA 0.390 4.710 4.320 0.000 0.000 0.316 306 A C 0.420 177.857 177.584 -0.244 0.000 1.506 306 A CA -0.433 51.432 52.037 -0.286 0.000 1.162 306 A CB -0.970 17.926 19.000 -0.173 0.000 1.138 306 A HN 0.800 nan 8.150 nan 0.000 0.532 307 H N 0.942 119.977 119.070 -0.059 0.000 2.543 307 H HA -0.061 4.495 4.556 0.000 0.000 0.286 307 H C 1.649 176.970 175.328 -0.010 0.000 1.037 307 H CA 1.661 57.683 56.048 -0.043 0.000 1.250 307 H CB 0.216 29.947 29.762 -0.052 0.000 1.373 307 H HN 0.596 nan 8.280 nan 0.000 0.580 308 S N -0.279 115.482 115.700 0.101 0.000 2.511 308 S HA 0.297 4.767 4.470 0.000 0.000 0.214 308 S C 0.916 175.641 174.600 0.208 0.000 0.997 308 S CA -0.057 58.239 58.200 0.161 0.000 0.908 308 S CB 0.059 63.401 63.200 0.236 0.000 0.803 308 S HN 0.447 nan 8.310 nan 0.000 0.504 309 A N 1.427 124.289 122.820 0.070 0.000 2.566 309 A HA 0.198 4.518 4.320 0.000 0.000 0.245 309 A C 1.337 178.967 177.584 0.078 0.000 1.056 309 A CA 0.457 52.509 52.037 0.025 0.000 0.757 309 A CB -0.201 18.779 19.000 -0.035 0.000 0.979 309 A HN 0.420 nan 8.150 nan 0.000 0.508 310 T N 1.492 116.111 114.554 0.107 0.000 2.778 310 T HA -0.068 4.282 4.350 0.000 0.000 0.269 310 T C 0.436 175.177 174.700 0.069 0.000 1.050 310 T CA 2.017 64.178 62.100 0.102 0.000 1.137 310 T CB -0.413 68.518 68.868 0.104 0.000 0.860 310 T HN 0.674 nan 8.240 nan 0.000 0.468 311 L N 0.365 121.624 121.223 0.059 0.000 2.526 311 L HA 0.453 4.793 4.340 0.000 0.000 0.263 311 L C -1.644 175.267 176.870 0.068 0.000 0.943 311 L CA -0.711 54.169 54.840 0.066 0.000 0.859 311 L CB 1.902 44.002 42.059 0.069 0.000 1.313 311 L HN -0.176 nan 8.230 nan 0.000 0.406 312 R N 4.469 125.030 120.500 0.103 0.000 2.360 312 R HA 0.759 5.099 4.340 0.000 0.000 0.318 312 R C -1.380 175.007 176.300 0.146 0.000 0.950 312 R CA -0.886 55.313 56.100 0.165 0.000 0.837 312 R CB 2.060 32.512 30.300 0.253 0.000 1.165 312 R HN 0.413 nan 8.270 nan 0.000 0.458 313 V N 4.055 124.000 119.914 0.052 0.000 2.417 313 V HA 0.229 4.349 4.120 0.000 0.000 0.291 313 V C -0.876 175.024 176.094 -0.324 0.000 1.024 313 V CA -0.913 61.357 62.300 -0.049 0.000 0.861 313 V CB 1.182 32.998 31.823 -0.012 0.000 0.985 313 V HN 0.581 nan 8.190 nan 0.000 0.436 314 Y N 7.349 127.325 120.300 -0.540 0.000 2.342 314 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 314 Y C -0.830 174.843 175.900 -0.378 0.000 1.067 314 Y CA -1.675 55.886 58.100 -0.899 0.000 1.128 314 Y CB 1.518 39.557 38.460 -0.701 0.000 1.200 314 Y HN 0.578 nan 8.280 nan 0.000 0.464 315 L N 5.437 126.184 121.223 -0.794 0.000 2.445 315 L HA 0.780 5.120 4.340 0.000 0.000 0.262 315 L C -1.138 175.352 176.870 -0.634 0.000 0.974 315 L CA -1.272 53.179 54.840 -0.648 0.000 0.822 315 L CB 2.098 44.046 42.059 -0.185 0.000 1.339 315 L HN 0.727 nan 8.230 nan 0.000 0.409 316 R N 0.571 120.753 120.500 -0.530 0.000 2.836 316 R HA 0.598 4.938 4.340 0.000 0.000 0.269 316 R C -1.164 175.016 176.300 -0.200 0.000 1.010 316 R CA -0.932 54.996 56.100 -0.286 0.000 0.930 316 R CB 1.753 31.913 30.300 -0.234 0.000 1.218 316 R HN 0.746 nan 8.270 nan 0.000 0.473 317 K N 0.510 120.845 120.400 -0.107 0.000 2.368 317 K HA 0.301 4.621 4.320 0.000 0.000 0.282 317 K C -0.572 175.965 176.600 -0.104 0.000 1.035 317 K CA 0.143 56.370 56.287 -0.099 0.000 0.973 317 K CB 0.818 33.297 32.500 -0.034 0.000 0.957 317 K HN 0.759 nan 8.250 nan 0.000 0.474 318 G N 2.709 111.428 108.800 -0.135 0.000 2.605 318 G HA2 0.307 4.267 3.960 0.000 0.000 0.296 318 G HA3 0.307 4.267 3.960 0.000 0.000 0.296 318 G C -0.821 174.025 174.900 -0.090 0.000 1.304 318 G CA -0.641 44.392 45.100 -0.112 0.000 0.941 318 G HN 0.641 nan 8.290 nan 0.000 0.475 319 K N -0.650 119.712 120.400 -0.063 0.000 2.205 319 K HA -0.202 4.118 4.320 0.000 0.000 0.104 319 K C 1.299 177.873 176.600 -0.043 0.000 1.271 319 K CA 1.996 58.255 56.287 -0.047 0.000 0.588 319 K CB -1.178 31.293 32.500 -0.049 0.000 0.492 319 K HN 1.167 nan 8.250 nan 0.000 1.025 320 G N -0.433 108.343 108.800 -0.040 0.000 2.639 320 G HA2 0.448 4.408 3.960 0.000 0.000 0.312 320 G HA3 0.448 4.408 3.960 0.000 0.000 0.312 320 G C 0.484 175.360 174.900 -0.039 0.000 0.911 320 G CA 0.353 45.434 45.100 -0.032 0.000 1.410 320 G HN 1.263 nan 8.290 nan 0.000 0.469 321 G N 1.317 110.094 108.800 -0.038 0.000 2.371 321 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 321 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 321 G C 0.295 175.156 174.900 -0.065 0.000 1.014 321 G CA 0.853 45.929 45.100 -0.039 0.000 1.097 321 G HN 0.786 nan 8.290 nan 0.000 0.512 322 K N -1.512 118.824 120.400 -0.107 0.000 2.318 322 K HA 0.770 5.090 4.320 0.000 0.000 0.265 322 K C -0.305 176.120 176.600 -0.291 0.000 1.055 322 K CA -1.247 54.927 56.287 -0.187 0.000 0.896 322 K CB 1.345 33.739 32.500 -0.175 0.000 1.479 322 K HN 0.132 nan 8.250 nan 0.000 0.449 323 R N 0.576 120.742 120.500 -0.557 0.000 2.621 323 R HA 0.454 4.794 4.340 0.000 0.000 0.284 323 R C -1.441 174.394 176.300 -0.774 0.000 0.998 323 R CA -0.647 55.047 56.100 -0.676 0.000 0.895 323 R CB 1.301 31.122 30.300 -0.798 0.000 1.195 323 R HN 0.502 nan 8.270 nan 0.000 0.450 324 I N 1.549 121.856 120.570 -0.438 0.000 2.362 324 I HA 0.695 4.865 4.170 0.000 0.000 0.289 324 I C -0.788 175.203 176.117 -0.209 0.000 0.994 324 I CA -0.503 60.629 61.300 -0.281 0.000 1.158 324 I CB 1.442 39.331 38.000 -0.184 0.000 1.315 324 I HN 0.761 nan 8.210 nan 0.000 0.451 325 A N 7.880 130.673 122.820 -0.045 0.000 2.306 325 A HA 0.868 5.188 4.320 0.000 0.000 0.314 325 A C -0.213 177.357 177.584 -0.022 0.000 1.164 325 A CA -0.594 51.444 52.037 0.002 0.000 0.822 325 A CB 0.663 19.769 19.000 0.178 0.000 1.130 325 A HN 0.811 nan 8.150 nan 0.000 0.496 326 R N 1.570 122.046 120.500 -0.039 0.000 2.739 326 R HA 0.578 4.918 4.340 0.000 0.000 0.271 326 R C -2.114 174.219 176.300 0.055 0.000 1.010 326 R CA -0.787 55.331 56.100 0.030 0.000 0.897 326 R CB 1.047 31.394 30.300 0.079 0.000 1.236 326 R HN 0.541 nan 8.270 nan 0.000 0.466 327 L N 3.341 124.609 121.223 0.075 0.000 2.295 327 L HA 0.426 4.766 4.340 0.000 0.000 0.285 327 L C -0.479 176.461 176.870 0.117 0.000 1.035 327 L CA -0.442 54.450 54.840 0.086 0.000 0.806 327 L CB 1.464 43.567 42.059 0.074 0.000 1.214 327 L HN 0.502 nan 8.230 nan 0.000 0.426 328 I N 4.262 124.922 120.570 0.150 0.000 2.256 328 I HA 0.409 4.579 4.170 0.000 0.000 0.294 328 I C 0.349 176.539 176.117 0.122 0.000 1.127 328 I CA 0.488 61.886 61.300 0.164 0.000 1.247 328 I CB -0.357 37.798 38.000 0.259 0.000 1.460 328 I HN 0.546 nan 8.210 nan 0.000 0.511 329 D N 3.647 124.103 120.400 0.092 0.000 5.224 329 D HA 0.432 5.072 4.640 0.000 0.000 0.369 329 D C 0.029 176.366 176.300 0.062 0.000 1.833 329 D CA 0.350 54.394 54.000 0.073 0.000 1.037 329 D CB 0.617 41.463 40.800 0.076 0.000 1.515 329 D HN 0.203 nan 8.370 nan 0.000 0.686 330 A N -0.743 122.114 122.820 0.061 0.000 2.415 330 A HA 0.140 4.460 4.320 0.000 0.000 0.219 330 A C -2.582 175.041 177.584 0.064 0.000 2.885 330 A CA -0.070 52.001 52.037 0.057 0.000 1.556 330 A CB -0.617 18.410 19.000 0.045 0.000 0.194 330 A HN 0.251 nan 8.150 nan 0.000 0.541 331 P HA 0.564 nan 4.420 nan 0.000 0.296 331 P C -0.289 177.108 177.300 0.161 0.000 1.306 331 P CA 0.463 63.609 63.100 0.077 0.000 0.818 331 P CB 0.597 32.312 31.700 0.024 0.000 0.969 332 H N 0.307 119.390 119.070 0.022 0.000 4.462 332 H HA -0.193 4.363 4.556 0.000 0.000 0.253 332 H C 0.207 175.547 175.328 0.021 0.000 0.554 332 H CA 0.511 56.571 56.048 0.020 0.000 0.688 332 H CB -0.757 29.017 29.762 0.021 0.000 1.017 332 H HN 0.485 nan 8.280 nan 0.000 0.299 333 L N -1.523 119.717 121.223 0.028 0.000 0.592 333 L HA -0.206 4.134 4.340 0.000 0.000 0.356 333 L C -1.418 175.469 176.870 0.028 0.000 0.995 333 L CA 1.220 56.069 54.840 0.014 0.000 1.223 333 L CB -1.185 40.900 42.059 0.043 0.000 0.013 333 L HN 0.773 nan 8.230 nan 0.000 0.094 334 P HA 0.074 nan 4.420 nan 0.000 0.291 334 P C -0.293 177.028 177.300 0.034 0.000 1.287 334 P CA 0.241 63.354 63.100 0.022 0.000 0.767 334 P CB 0.412 32.121 31.700 0.015 0.000 1.290 335 E N -1.893 118.326 120.200 0.032 0.000 2.846 335 E HA 0.263 4.613 4.350 0.000 0.000 0.211 335 E C 0.561 177.183 176.600 0.036 0.000 0.975 335 E CA -0.277 56.146 56.400 0.038 0.000 1.211 335 E CB 0.760 30.482 29.700 0.037 0.000 1.052 335 E HN 0.507 nan 8.360 nan 0.000 0.487 336 G N 0.892 109.711 108.800 0.031 0.000 2.461 336 G HA2 0.362 4.322 3.960 0.000 0.000 0.329 336 G HA3 0.362 4.322 3.960 0.000 0.000 0.329 336 G C -0.195 174.723 174.900 0.029 0.000 1.170 336 G CA -0.421 44.695 45.100 0.028 0.000 0.935 336 G HN -0.054 nan 8.290 nan 0.000 0.492 337 E N -0.821 119.394 120.200 0.025 0.000 2.314 337 E HA 0.532 4.882 4.350 0.000 0.000 0.262 337 E C -0.192 176.422 176.600 0.023 0.000 1.093 337 E CA -0.436 55.976 56.400 0.020 0.000 0.908 337 E CB 1.605 31.309 29.700 0.007 0.000 1.091 337 E HN 0.544 nan 8.360 nan 0.000 0.425 338 A N 1.302 124.142 122.820 0.033 0.000 2.374 338 A HA 0.509 4.829 4.320 0.000 0.000 0.305 338 A C -0.910 176.721 177.584 0.077 0.000 1.053 338 A CA -0.633 51.444 52.037 0.066 0.000 0.726 338 A CB 1.156 20.214 19.000 0.097 0.000 1.229 338 A HN 0.302 nan 8.150 nan 0.000 0.431 339 V N 2.512 122.458 119.914 0.053 0.000 2.732 339 V HA 0.856 4.976 4.120 0.000 0.000 0.310 339 V C -0.277 175.872 176.094 0.092 0.000 1.053 339 V CA -0.218 62.062 62.300 -0.032 0.000 0.957 339 V CB 1.087 32.872 31.823 -0.063 0.000 1.018 339 V HN 1.101 nan 8.190 nan 0.000 0.452 340 F N 0.466 120.396 119.950 -0.033 0.000 3.052 340 F HA 0.880 5.407 4.527 0.000 0.000 0.323 340 F C -0.526 175.259 175.800 -0.025 0.000 1.178 340 F CA -0.778 57.205 58.000 -0.027 0.000 0.892 340 F CB 1.358 40.340 39.000 -0.029 0.000 1.416 340 F HN 0.513 nan 8.300 nan 0.000 0.488 341 S N 0.643 116.513 115.700 0.284 0.000 2.651 341 S HA 0.807 5.277 4.470 0.000 0.000 0.279 341 S C -1.549 173.190 174.600 0.231 0.000 1.148 341 S CA -0.916 57.364 58.200 0.134 0.000 0.837 341 S CB 1.954 65.182 63.200 0.047 0.000 1.138 341 S HN 0.764 nan 8.310 nan 0.000 0.478 342 I N 2.640 123.287 120.570 0.128 0.000 2.321 342 I HA 0.562 4.732 4.170 0.000 0.000 0.291 342 I C 0.437 176.589 176.117 0.057 0.000 0.998 342 I CA -0.160 61.206 61.300 0.111 0.000 1.227 342 I CB 0.499 38.552 38.000 0.088 0.000 1.368 342 I HN 1.100 nan 8.210 nan 0.000 0.466 343 T N 2.330 116.911 114.554 0.045 0.000 2.626 343 T HA 0.457 4.807 4.350 0.000 0.000 0.299 343 T C -0.361 174.345 174.700 0.011 0.000 1.181 343 T CA -0.902 61.212 62.100 0.022 0.000 1.053 343 T CB 1.185 70.067 68.868 0.023 0.000 1.566 343 T HN 0.317 nan 8.240 nan 0.000 0.486 344 E N 0.861 121.062 120.200 0.002 0.000 2.409 344 E HA 0.446 4.796 4.350 0.000 0.000 0.257 344 E C 0.134 176.734 176.600 0.001 0.000 1.150 344 E CA -0.279 56.118 56.400 -0.005 0.000 0.942 344 E CB 0.144 29.839 29.700 -0.008 0.000 0.979 344 E HN 0.793 nan 8.360 nan 0.000 0.447 345 K N -0.299 120.101 120.400 -0.001 0.000 3.553 345 K HA -0.267 4.053 4.320 0.000 0.000 0.303 345 K C 1.006 177.609 176.600 0.004 0.000 1.327 345 K CA 0.467 56.755 56.287 0.001 0.000 0.983 345 K CB -1.969 30.530 32.500 0.000 0.000 1.275 345 K HN 0.867 nan 8.250 nan 0.000 0.453 346 G N 0.806 109.612 108.800 0.010 0.000 3.377 346 G HA2 -0.355 3.605 3.960 0.000 0.000 0.304 346 G HA3 -0.355 3.605 3.960 0.000 0.000 0.304 346 G C 0.137 175.053 174.900 0.027 0.000 1.366 346 G CA 0.433 45.545 45.100 0.020 0.000 1.020 346 G HN 0.215 nan 8.290 nan 0.000 0.621 347 I N 2.432 122.997 120.570 -0.009 0.000 2.437 347 I HA 0.545 4.715 4.170 0.000 0.000 0.298 347 I C 0.162 176.269 176.117 -0.018 0.000 0.984 347 I CA -0.665 60.620 61.300 -0.024 0.000 1.214 347 I CB 1.755 39.621 38.000 -0.223 0.000 1.365 347 I HN 0.656 nan 8.210 nan 0.000 0.469 348 E N 5.385 125.615 120.200 0.051 0.000 2.299 348 E HA 0.232 4.582 4.350 0.000 0.000 0.265 348 E C -1.230 175.409 176.600 0.065 0.000 0.911 348 E CA -0.573 55.852 56.400 0.042 0.000 0.789 348 E CB 2.072 31.803 29.700 0.052 0.000 1.246 348 E HN 0.623 nan 8.360 nan 0.000 0.427 349 D N 0.000 120.420 120.400 0.034 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.024 54.000 0.040 0.000 0.868 349 D CB 0.000 40.809 40.800 0.015 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683