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_C 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 0.000 174.506 174.700 -0.323 0.000 1.109 96 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 96 T CB 0.000 68.977 68.868 0.182 0.000 0.612 100 A N 2.715 125.571 122.820 0.061 0.000 2.023 100 A HA -0.350 3.970 4.320 0.000 0.000 0.223 100 A C 1.224 178.890 177.584 0.138 0.000 1.180 100 A CA 2.531 54.625 52.037 0.095 0.000 0.659 100 A CB -0.722 18.308 19.000 0.050 0.000 0.817 100 A HN 0.906 nan 8.150 nan 0.000 0.466 101 D N -1.158 119.296 120.400 0.089 0.000 2.091 101 D HA -0.155 4.485 4.640 0.000 0.000 0.199 101 D C 1.811 178.156 176.300 0.076 0.000 0.980 101 D CA 1.031 55.073 54.000 0.071 0.000 0.831 101 D CB -0.576 40.250 40.800 0.043 0.000 0.987 101 D HN 0.379 nan 8.370 nan 0.000 0.460 102 E N -0.507 119.741 120.200 0.079 0.000 2.153 102 E HA -0.217 4.133 4.350 0.000 0.000 0.194 102 E C 1.749 178.407 176.600 0.097 0.000 0.988 102 E CA 0.628 57.070 56.400 0.069 0.000 0.811 102 E CB -0.291 29.447 29.700 0.064 0.000 0.746 102 E HN 0.571 nan 8.360 nan 0.000 0.466 103 Y N 0.571 120.875 120.300 0.007 0.000 2.314 103 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 103 Y C 2.190 178.093 175.900 0.004 0.000 1.129 103 Y CA 0.897 59.000 58.100 0.005 0.000 1.201 103 Y CB -0.043 38.425 38.460 0.013 0.000 0.999 103 Y HN 0.036 nan 8.280 nan 0.000 0.541 104 L N 0.585 121.849 121.223 0.067 0.000 2.141 104 L HA -0.157 4.183 4.340 0.000 0.000 0.209 104 L C 2.171 179.003 176.870 -0.065 0.000 1.094 104 L CA 1.666 56.495 54.840 -0.017 0.000 0.763 104 L CB -0.581 41.504 42.059 0.043 0.000 0.908 104 L HN 0.236 nan 8.230 nan 0.000 0.437 105 K N 1.006 121.383 120.400 -0.038 0.000 2.007 105 K HA -0.221 4.099 4.320 0.000 0.000 0.206 105 K C 2.072 178.626 176.600 -0.076 0.000 1.047 105 K CA 1.502 57.764 56.287 -0.041 0.000 0.937 105 K CB -0.143 32.348 32.500 -0.015 0.000 0.718 105 K HN 0.119 nan 8.250 nan 0.000 0.438 106 K N 1.261 121.605 120.400 -0.093 0.000 2.044 106 K HA -0.108 4.212 4.320 0.000 0.000 0.210 106 K C 2.143 178.631 176.600 -0.187 0.000 1.049 106 K CA 1.627 57.841 56.287 -0.122 0.000 0.927 106 K CB -0.163 32.271 32.500 -0.110 0.000 0.713 106 K HN 0.088 nan 8.250 nan 0.000 0.443 107 R N -0.566 119.752 120.500 -0.304 0.000 2.115 107 R HA 0.004 4.344 4.340 0.000 0.000 0.230 107 R C 2.234 178.435 176.300 -0.165 0.000 1.111 107 R CA 0.974 56.895 56.100 -0.299 0.000 0.976 107 R CB -0.375 29.672 30.300 -0.423 0.000 0.870 107 R HN 0.315 nan 8.270 nan 0.000 0.445 108 A N 0.757 123.502 122.820 -0.126 0.000 2.024 108 A HA -0.152 4.168 4.320 0.000 0.000 0.220 108 A C 1.885 179.428 177.584 -0.067 0.000 1.164 108 A CA 1.917 53.907 52.037 -0.078 0.000 0.643 108 A CB -0.628 18.338 19.000 -0.056 0.000 0.806 108 A HN 0.448 nan 8.150 nan 0.000 0.451 109 T N -1.957 112.554 114.554 -0.072 0.000 3.330 109 T HA 0.443 4.793 4.350 0.000 0.000 0.249 109 T C 0.159 174.823 174.700 -0.060 0.000 0.980 109 T CA -0.329 61.737 62.100 -0.057 0.000 0.920 109 T CB -0.881 67.958 68.868 -0.048 0.000 1.065 109 T HN 0.267 nan 8.240 nan 0.000 0.588 110 I N 2.578 123.106 120.570 -0.070 0.000 2.363 110 I HA 0.356 4.526 4.170 0.000 0.000 0.292 110 I C 1.305 177.388 176.117 -0.056 0.000 1.075 110 I CA -0.497 60.762 61.300 -0.069 0.000 1.333 110 I CB 0.386 38.335 38.000 -0.085 0.000 1.415 110 I HN 0.421 nan 8.210 nan 0.000 0.502 111 G N 6.256 115.027 108.800 -0.049 0.000 2.562 111 G HA2 0.508 4.468 3.960 0.000 0.000 0.275 111 G HA3 0.508 4.468 3.960 0.000 0.000 0.275 111 G C -0.515 174.355 174.900 -0.050 0.000 1.196 111 G CA -0.538 44.534 45.100 -0.045 0.000 0.908 111 G HN 0.585 nan 8.290 nan 0.000 0.524 112 R N -0.124 120.346 120.500 -0.050 0.000 2.538 112 R HA 0.328 4.668 4.340 0.000 0.000 0.292 112 R C -0.884 175.380 176.300 -0.061 0.000 1.008 112 R CA -0.754 55.313 56.100 -0.054 0.000 0.896 112 R CB 1.358 31.628 30.300 -0.050 0.000 1.187 112 R HN 0.283 nan 8.270 nan 0.000 0.440 113 I N 1.778 122.303 120.570 -0.075 0.000 2.440 113 I HA 0.228 4.398 4.170 0.000 0.000 0.294 113 I C 0.749 176.805 176.117 -0.102 0.000 0.995 113 I CA -0.283 60.963 61.300 -0.091 0.000 1.306 113 I CB 1.473 39.402 38.000 -0.119 0.000 1.407 113 I HN 0.479 nan 8.210 nan 0.000 0.501 114 S N 2.609 118.250 115.700 -0.098 0.000 2.562 114 S HA 0.241 4.711 4.470 0.000 0.000 0.275 114 S C 1.281 175.797 174.600 -0.140 0.000 1.281 114 S CA -0.157 57.982 58.200 -0.102 0.000 1.045 114 S CB 0.680 63.834 63.200 -0.078 0.000 0.962 114 S HN 0.791 nan 8.310 nan 0.000 0.503 115 T N 1.512 115.970 114.554 -0.161 0.000 3.085 115 T HA 0.285 4.635 4.350 0.000 0.000 0.263 115 T C 1.499 176.081 174.700 -0.196 0.000 1.127 115 T CA 0.870 62.838 62.100 -0.221 0.000 1.103 115 T CB -0.428 68.281 68.868 -0.265 0.000 0.921 115 T HN 1.540 nan 8.240 nan 0.000 0.510 116 G N 1.182 109.899 108.800 -0.138 0.000 2.279 116 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 116 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 116 G C 0.322 175.169 174.900 -0.089 0.000 1.015 116 G CA 0.128 45.167 45.100 -0.103 0.000 0.621 116 G HN 1.428 nan 8.290 nan 0.000 0.506 117 S N 0.587 116.215 115.700 -0.119 0.000 2.449 117 S HA 0.685 5.155 4.470 0.000 0.000 0.310 117 S C 1.138 175.708 174.600 -0.050 0.000 1.096 117 S CA 0.226 58.383 58.200 -0.071 0.000 1.095 117 S CB 2.120 65.275 63.200 -0.075 0.000 1.007 117 S HN 0.388 nan 8.310 nan 0.000 0.474 118 K N 2.253 122.641 120.400 -0.021 0.000 2.015 118 K HA -0.178 4.142 4.320 0.000 0.000 0.216 118 K C 2.270 178.867 176.600 -0.005 0.000 1.052 118 K CA 1.801 58.080 56.287 -0.014 0.000 0.937 118 K CB -0.853 31.645 32.500 -0.003 0.000 0.719 118 K HN 0.648 nan 8.250 nan 0.000 0.446 119 S N 1.407 117.117 115.700 0.016 0.000 2.404 119 S HA -0.213 4.257 4.470 0.000 0.000 0.230 119 S C 1.948 176.563 174.600 0.026 0.000 1.046 119 S CA 1.609 59.828 58.200 0.032 0.000 1.135 119 S CB -0.501 62.737 63.200 0.063 0.000 1.056 119 S HN 0.360 nan 8.310 nan 0.000 0.426 120 L N 1.266 122.506 121.223 0.028 0.000 2.013 120 L HA -0.194 4.146 4.340 0.000 0.000 0.212 120 L C 2.105 178.959 176.870 -0.026 0.000 1.073 120 L CA 2.283 57.124 54.840 0.002 0.000 0.753 120 L CB -0.686 41.320 42.059 -0.089 0.000 0.890 120 L HN 0.440 nan 8.230 nan 0.000 0.432 121 D N -0.459 119.913 120.400 -0.046 0.000 2.311 121 D HA -0.234 4.406 4.640 0.000 0.000 0.212 121 D C 1.972 178.259 176.300 -0.022 0.000 0.972 121 D CA 1.132 55.105 54.000 -0.045 0.000 0.887 121 D CB 0.163 40.931 40.800 -0.053 0.000 0.915 121 D HN 0.446 nan 8.370 nan 0.000 0.497 122 K N 0.403 120.798 120.400 -0.008 0.000 2.044 122 K HA -0.105 4.215 4.320 0.000 0.000 0.204 122 K C 2.095 178.700 176.600 0.009 0.000 1.049 122 K CA 0.263 56.551 56.287 0.002 0.000 0.945 122 K CB -0.069 32.436 32.500 0.008 0.000 0.724 122 K HN -0.075 nan 8.250 nan 0.000 0.440 123 L N 1.529 122.760 121.223 0.013 0.000 2.131 123 L HA -0.059 4.281 4.340 0.000 0.000 0.210 123 L C 1.689 178.571 176.870 0.019 0.000 1.092 123 L CA 1.540 56.392 54.840 0.022 0.000 0.759 123 L CB -0.213 41.863 42.059 0.029 0.000 0.903 123 L HN 0.251 nan 8.230 nan 0.000 0.435 124 L N -0.863 120.364 121.223 0.006 0.000 2.591 124 L HA 0.218 4.558 4.340 0.000 0.000 0.228 124 L C 1.183 178.051 176.870 -0.003 0.000 1.133 124 L CA 0.400 55.240 54.840 0.001 0.000 0.880 124 L CB -0.747 41.303 42.059 -0.016 0.000 1.033 124 L HN 0.458 nan 8.230 nan 0.000 0.450 125 G N 0.627 109.428 108.800 0.002 0.000 2.366 125 G HA2 -0.183 3.777 3.960 0.000 0.000 0.299 125 G HA3 -0.183 3.777 3.960 0.000 0.000 0.299 125 G C 0.893 175.785 174.900 -0.012 0.000 1.020 125 G CA 0.465 45.567 45.100 0.002 0.000 1.026 125 G HN 0.648 nan 8.290 nan 0.000 0.512 126 G N -2.475 106.313 108.800 -0.021 0.000 2.316 126 G HA2 0.489 4.449 3.960 0.000 0.000 0.203 126 G HA3 0.489 4.449 3.960 0.000 0.000 0.203 126 G C 1.396 176.269 174.900 -0.045 0.000 0.999 126 G CA 0.779 45.861 45.100 -0.031 0.000 0.649 126 G HN 2.949 nan 8.290 nan 0.000 0.489 127 G N -0.413 108.360 108.800 -0.044 0.000 2.306 127 G HA2 0.394 4.354 3.960 0.000 0.000 0.262 127 G HA3 0.394 4.354 3.960 0.000 0.000 0.262 127 G C -0.124 174.746 174.900 -0.049 0.000 1.263 127 G CA -0.079 44.985 45.100 -0.060 0.000 1.088 127 G HN 1.804 nan 8.290 nan 0.000 0.489 128 I N -0.380 120.153 120.570 -0.062 0.000 2.371 128 I HA 0.673 4.843 4.170 0.000 0.000 0.290 128 I C 0.399 176.490 176.117 -0.043 0.000 1.028 128 I CA -0.669 60.611 61.300 -0.033 0.000 1.345 128 I CB 0.986 38.975 38.000 -0.018 0.000 1.407 128 I HN 0.679 nan 8.210 nan 0.000 0.501 129 E N 4.240 124.418 120.200 -0.036 0.000 2.280 129 E HA 0.438 4.788 4.350 0.000 0.000 0.264 129 E C -0.091 176.486 176.600 -0.038 0.000 1.064 129 E CA -0.937 55.435 56.400 -0.047 0.000 0.900 129 E CB 0.764 30.426 29.700 -0.064 0.000 1.123 129 E HN 0.747 nan 8.360 nan 0.000 0.418 130 T N -1.619 112.910 114.554 -0.042 0.000 2.788 130 T HA 0.116 4.466 4.350 0.000 0.000 0.280 130 T C 0.403 175.086 174.700 -0.028 0.000 0.984 130 T CA -0.650 61.431 62.100 -0.032 0.000 0.972 130 T CB 0.706 69.555 68.868 -0.031 0.000 1.039 130 T HN 0.682 nan 8.240 nan 0.000 0.530 131 Q N -1.268 118.524 119.800 -0.013 0.000 2.480 131 Q HA -0.167 4.173 4.340 0.000 0.000 0.265 131 Q C -0.144 175.868 176.000 0.021 0.000 1.072 131 Q CA 0.677 56.480 55.803 0.001 0.000 1.018 131 Q CB -2.120 26.602 28.738 -0.027 0.000 1.433 131 Q HN 1.118 nan 8.270 nan 0.000 0.513 132 A N -0.289 122.537 122.820 0.010 0.000 2.606 132 A HA 0.776 5.096 4.320 0.000 0.000 0.293 132 A C -1.369 176.197 177.584 -0.031 0.000 1.082 132 A CA -0.719 51.331 52.037 0.020 0.000 0.685 132 A CB 1.317 20.320 19.000 0.006 0.000 1.284 132 A HN 0.098 nan 8.150 nan 0.000 0.408 133 I N 1.442 121.976 120.570 -0.060 0.000 2.355 133 I HA 0.437 4.607 4.170 0.000 0.000 0.288 133 I C 0.015 176.087 176.117 -0.075 0.000 0.999 133 I CA 0.272 61.483 61.300 -0.149 0.000 1.163 133 I CB 1.712 39.506 38.000 -0.343 0.000 1.316 133 I HN 0.540 nan 8.210 nan 0.000 0.454 134 T N 5.891 120.413 114.554 -0.053 0.000 2.771 134 T HA 0.359 4.709 4.350 0.000 0.000 0.281 134 T C -0.256 174.340 174.700 -0.173 0.000 0.982 134 T CA -0.635 61.453 62.100 -0.019 0.000 0.978 134 T CB 1.029 69.973 68.868 0.127 0.000 0.930 134 T HN 0.525 nan 8.240 nan 0.000 0.447 135 E N 2.718 122.841 120.200 -0.127 0.000 2.171 135 E HA 0.552 4.902 4.350 0.000 0.000 0.271 135 E C -1.392 175.146 176.600 -0.103 0.000 0.916 135 E CA -0.722 55.573 56.400 -0.175 0.000 0.774 135 E CB 1.612 31.285 29.700 -0.046 0.000 1.128 135 E HN 0.376 nan 8.360 nan 0.000 0.403 136 V N 6.585 126.359 119.914 -0.232 0.000 2.495 136 V HA 0.681 4.801 4.120 0.000 0.000 0.298 136 V C -1.373 174.730 176.094 0.016 0.000 1.031 136 V CA -0.475 61.752 62.300 -0.120 0.000 0.871 136 V CB 0.975 32.732 31.823 -0.111 0.000 0.988 136 V HN 0.607 nan 8.190 nan 0.000 0.432 137 F N 4.124 124.096 119.950 0.036 0.000 2.601 137 F HA 1.048 5.575 4.527 0.000 0.000 0.309 137 F C -0.214 175.700 175.800 0.190 0.000 1.089 137 F CA -0.257 57.785 58.000 0.069 0.000 0.940 137 F CB 1.701 40.727 39.000 0.043 0.000 1.273 137 F HN 0.893 nan 8.300 nan 0.000 0.450 138 G N 1.070 110.085 108.800 0.357 0.000 2.322 138 G HA2 0.347 4.307 3.960 0.000 0.000 0.295 138 G HA3 0.347 4.307 3.960 0.000 0.000 0.295 138 G C -1.910 173.138 174.900 0.246 0.000 1.369 138 G CA -1.058 44.236 45.100 0.324 0.000 0.821 138 G HN 0.848 nan 8.290 nan 0.000 0.536 139 E N -0.675 119.659 120.200 0.223 0.000 2.425 139 E HA 0.260 4.610 4.350 0.000 0.000 0.258 139 E C -0.298 176.419 176.600 0.196 0.000 1.151 139 E CA -0.317 56.203 56.400 0.199 0.000 0.958 139 E CB 0.964 30.773 29.700 0.182 0.000 0.968 139 E HN 0.377 nan 8.360 nan 0.000 0.451 140 F N 0.593 120.591 119.950 0.079 0.000 2.607 140 F HA 0.185 4.712 4.527 0.000 0.000 0.374 140 F C 1.298 177.138 175.800 0.066 0.000 1.104 140 F CA 1.383 59.427 58.000 0.074 0.000 1.296 140 F CB 0.207 39.245 39.000 0.064 0.000 1.085 140 F HN 0.584 nan 8.300 nan 0.000 0.584 141 G N 3.090 111.636 108.800 -0.425 0.000 2.143 141 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 141 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 141 G C 0.793 175.663 174.900 -0.049 0.000 0.981 141 G CA 0.568 45.554 45.100 -0.190 0.000 0.665 141 G HN 1.316 nan 8.290 nan 0.000 0.528 142 S N -0.371 115.309 115.700 -0.034 0.000 2.650 142 S HA 0.417 4.887 4.470 0.000 0.000 0.219 142 S C 2.045 176.653 174.600 0.013 0.000 0.960 142 S CA 1.070 59.262 58.200 -0.013 0.000 0.925 142 S CB 0.259 63.457 63.200 -0.003 0.000 0.775 142 S HN 2.292 nan 8.310 nan 0.000 0.525 143 G N 2.734 111.540 108.800 0.010 0.000 2.147 143 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 143 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 143 G C 0.672 175.648 174.900 0.128 0.000 1.005 143 G CA 0.458 45.605 45.100 0.080 0.000 0.713 143 G HN 0.715 nan 8.290 nan 0.000 0.515 144 K N -1.119 119.340 120.400 0.097 0.000 2.288 144 K HA 0.033 4.353 4.320 0.000 0.000 0.201 144 K C 1.892 178.609 176.600 0.196 0.000 1.048 144 K CA 1.542 57.916 56.287 0.146 0.000 0.956 144 K CB -0.246 32.309 32.500 0.091 0.000 0.746 144 K HN 0.227 nan 8.250 nan 0.000 0.461 145 T N 1.201 115.858 114.554 0.171 0.000 3.023 145 T HA -0.011 4.339 4.350 0.000 0.000 0.266 145 T C 1.688 176.635 174.700 0.411 0.000 1.093 145 T CA 0.622 62.890 62.100 0.280 0.000 1.129 145 T CB 0.093 69.118 68.868 0.262 0.000 0.899 145 T HN 0.211 nan 8.240 nan 0.000 0.491 146 Q N 0.920 120.885 119.800 0.274 0.000 2.049 146 Q HA 0.131 4.471 4.340 0.000 0.000 0.198 146 Q C 2.385 178.502 176.000 0.196 0.000 0.971 146 Q CA 0.797 56.750 55.803 0.249 0.000 0.833 146 Q CB -0.782 28.041 28.738 0.141 0.000 0.896 146 Q HN 0.427 nan 8.270 nan 0.000 0.434 147 L N 0.505 121.791 121.223 0.106 0.000 2.081 147 L HA -0.243 4.097 4.340 0.000 0.000 0.212 147 L C 2.189 178.978 176.870 -0.136 0.000 1.080 147 L CA 1.434 56.242 54.840 -0.052 0.000 0.754 147 L CB -0.363 41.682 42.059 -0.023 0.000 0.893 147 L HN 0.174 nan 8.230 nan 0.000 0.433 148 A N -0.934 121.905 122.820 0.032 0.000 1.877 148 A HA -0.285 4.036 4.320 0.000 0.000 0.216 148 A C 1.838 179.423 177.584 0.002 0.000 1.186 148 A CA 1.888 53.859 52.037 -0.111 0.000 0.620 148 A CB -0.910 18.073 19.000 -0.028 0.000 0.822 148 A HN 0.589 nan 8.150 nan 0.000 0.443 149 H N -0.620 118.645 119.070 0.326 0.000 2.321 149 H HA -0.075 4.481 4.556 0.000 0.000 0.300 149 H C 2.422 177.849 175.328 0.165 0.000 1.087 149 H CA 2.131 58.408 56.048 0.382 0.000 1.319 149 H CB -0.330 29.593 29.762 0.268 0.000 1.379 149 H HN 0.455 nan 8.280 nan 0.000 0.501 150 T N 0.978 115.630 114.554 0.165 0.000 2.607 150 T HA -0.165 4.185 4.350 0.000 0.000 0.267 150 T C 1.905 176.590 174.700 -0.024 0.000 1.049 150 T CA 1.258 63.380 62.100 0.037 0.000 1.162 150 T CB -0.398 68.441 68.868 -0.049 0.000 0.863 150 T HN 0.046 nan 8.240 nan 0.000 0.424 151 L N 1.294 122.436 121.223 -0.136 0.000 2.137 151 L HA -0.073 4.267 4.340 0.000 0.000 0.213 151 L C 2.722 179.535 176.870 -0.095 0.000 1.085 151 L CA 1.486 56.202 54.840 -0.207 0.000 0.760 151 L CB -1.397 40.390 42.059 -0.454 0.000 0.893 151 L HN 0.306 nan 8.230 nan 0.000 0.434 152 A N -1.681 121.147 122.820 0.013 0.000 2.121 152 A HA 0.048 4.368 4.320 0.000 0.000 0.218 152 A C 1.316 178.967 177.584 0.111 0.000 1.154 152 A CA 0.515 52.622 52.037 0.117 0.000 0.679 152 A CB -0.355 18.856 19.000 0.353 0.000 0.795 152 A HN 0.146 nan 8.150 nan 0.000 0.458 156 Q N 0.945 120.736 119.800 -0.016 0.000 2.187 156 Q HA 0.078 4.418 4.340 0.000 0.000 0.199 156 Q C 0.774 176.750 176.000 -0.039 0.000 0.957 156 Q CA 1.453 57.240 55.803 -0.026 0.000 0.857 156 Q CB -0.012 28.733 28.738 0.013 0.000 0.929 156 Q HN 0.737 nan 8.270 nan 0.000 0.453 157 L N -1.331 119.875 121.223 -0.027 0.000 2.466 157 L HA 0.401 4.741 4.340 0.000 0.000 0.257 157 L C -2.504 174.346 176.870 -0.034 0.000 1.189 157 L CA -2.345 52.479 54.840 -0.028 0.000 0.813 157 L CB -0.930 41.117 42.059 -0.020 0.000 1.118 157 L HN -0.285 nan 8.230 nan 0.000 0.471 158 P HA 0.088 nan 4.420 nan 0.000 0.268 158 P C -2.094 175.188 177.300 -0.030 0.000 1.208 158 P CA -0.702 62.380 63.100 -0.030 0.000 0.777 158 P CB -0.080 31.605 31.700 -0.024 0.000 0.875 159 P HA -0.227 nan 4.420 nan 0.000 0.216 159 P C 1.008 178.292 177.300 -0.027 0.000 1.157 159 P CA 1.683 64.765 63.100 -0.030 0.000 0.880 159 P CB -0.155 31.529 31.700 -0.027 0.000 0.791 160 E N -0.375 119.811 120.200 -0.023 0.000 2.267 160 E HA -0.185 4.165 4.350 0.000 0.000 0.197 160 E C 1.569 178.156 176.600 -0.021 0.000 0.998 160 E CA 1.076 57.464 56.400 -0.020 0.000 0.830 160 E CB -0.718 28.971 29.700 -0.017 0.000 0.751 160 E HN 0.504 nan 8.360 nan 0.000 0.491 161 E N -1.129 119.057 120.200 -0.023 0.000 2.472 161 E HA 0.183 4.533 4.350 0.000 0.000 0.196 161 E C 0.638 177.220 176.600 -0.030 0.000 1.033 161 E CA 0.404 56.789 56.400 -0.024 0.000 0.886 161 E CB 0.756 30.443 29.700 -0.022 0.000 0.944 161 E HN 0.288 nan 8.360 nan 0.000 0.492 162 G N 1.039 109.819 108.800 -0.034 0.000 2.155 162 G HA2 -0.119 3.841 3.960 0.000 0.000 0.135 162 G HA3 -0.119 3.841 3.960 0.000 0.000 0.135 162 G C 0.143 175.013 174.900 -0.049 0.000 1.023 162 G CA -0.383 44.691 45.100 -0.043 0.000 0.688 162 G HN 0.466 nan 8.290 nan 0.000 0.499 163 G N -1.319 107.454 108.800 -0.044 0.000 3.176 163 G HA2 0.762 4.722 3.960 0.000 0.000 0.272 163 G HA3 0.762 4.722 3.960 0.000 0.000 0.272 163 G C 0.017 174.891 174.900 -0.044 0.000 1.349 163 G CA -0.671 44.401 45.100 -0.046 0.000 0.953 163 G HN 0.762 nan 8.290 nan 0.000 0.559 164 L N 0.144 121.340 121.223 -0.044 0.000 3.443 164 L HA 0.273 4.613 4.340 0.000 0.000 0.339 164 L C -0.096 176.747 176.870 -0.045 0.000 1.326 164 L CA -0.565 54.250 54.840 -0.042 0.000 0.920 164 L CB 0.318 42.352 42.059 -0.042 0.000 1.364 164 L HN 0.466 nan 8.230 nan 0.000 0.612 165 N N 2.261 120.931 118.700 -0.052 0.000 2.678 165 N HA -0.159 4.581 4.740 0.000 0.000 0.268 165 N C 0.150 175.613 175.510 -0.078 0.000 1.010 165 N CA 1.218 54.226 53.050 -0.070 0.000 0.784 165 N CB -0.475 37.975 38.487 -0.062 0.000 0.905 165 N HN 0.665 nan 8.380 nan 0.000 0.552 166 G N -1.243 107.516 108.800 -0.069 0.000 2.680 166 G HA2 0.633 4.593 3.960 0.000 0.000 0.290 166 G HA3 0.633 4.593 3.960 0.000 0.000 0.290 166 G C -0.408 174.480 174.900 -0.021 0.000 1.355 166 G CA -0.348 44.721 45.100 -0.052 0.000 0.903 166 G HN 0.129 nan 8.290 nan 0.000 0.474 167 S N -1.856 113.858 115.700 0.023 0.000 2.686 167 S HA 0.715 5.185 4.470 0.000 0.000 0.270 167 S C -0.283 174.378 174.600 0.102 0.000 1.194 167 S CA -0.419 57.861 58.200 0.133 0.000 0.990 167 S CB 1.541 64.845 63.200 0.174 0.000 1.029 167 S HN 0.562 nan 8.310 nan 0.000 0.560 168 V N 1.650 121.673 119.914 0.182 0.000 2.760 168 V HA 0.447 4.567 4.120 0.000 0.000 0.309 168 V C -1.109 175.078 176.094 0.155 0.000 1.077 168 V CA -0.652 61.721 62.300 0.123 0.000 0.910 168 V CB 1.854 33.759 31.823 0.137 0.000 1.008 168 V HN 0.636 nan 8.190 nan 0.000 0.424 169 I N 3.542 124.139 120.570 0.044 0.000 2.362 169 I HA 0.375 4.545 4.170 0.000 0.000 0.289 169 I C -0.958 175.171 176.117 0.019 0.000 0.994 169 I CA -0.369 60.950 61.300 0.032 0.000 1.158 169 I CB 1.652 39.618 38.000 -0.056 0.000 1.315 169 I HN 0.734 nan 8.210 nan 0.000 0.451 170 W N 8.239 129.435 121.300 -0.173 0.000 2.475 170 W HA 0.435 5.095 4.660 0.000 0.000 0.320 170 W C -1.381 175.006 176.519 -0.221 0.000 1.022 170 W CA -0.872 56.319 57.345 -0.258 0.000 1.240 170 W CB 1.516 30.660 29.460 -0.526 0.000 1.328 170 W HN 0.175 nan 8.180 nan 0.000 0.439 171 I N 5.426 126.041 120.570 0.075 0.000 2.307 171 I HA 0.065 4.235 4.170 0.000 0.000 0.289 171 I C -0.106 176.113 176.117 0.170 0.000 1.021 171 I CA -0.398 60.939 61.300 0.061 0.000 1.224 171 I CB 0.723 38.706 38.000 -0.028 0.000 1.376 171 I HN 0.290 nan 8.210 nan 0.000 0.470 172 D N 4.181 124.701 120.400 0.200 0.000 2.233 172 D HA 0.334 4.974 4.640 0.000 0.000 0.240 172 D C 0.998 177.326 176.300 0.046 0.000 1.074 172 D CA -0.161 53.968 54.000 0.216 0.000 0.838 172 D CB 1.508 42.422 40.800 0.189 0.000 1.124 172 D HN 0.648 nan 8.370 nan 0.000 0.475 173 T N -0.041 114.525 114.554 0.020 0.000 2.971 173 T HA 0.154 4.504 4.350 0.000 0.000 0.252 173 T C 0.793 175.487 174.700 -0.009 0.000 1.022 173 T CA -0.049 61.986 62.100 -0.109 0.000 0.980 173 T CB 0.047 68.674 68.868 -0.401 0.000 1.044 173 T HN 0.372 nan 8.240 nan 0.000 0.501 174 E N 1.384 121.629 120.200 0.076 0.000 2.499 174 E HA 0.255 4.605 4.350 0.000 0.000 0.199 174 E C -0.072 176.630 176.600 0.169 0.000 1.016 174 E CA -0.433 56.048 56.400 0.135 0.000 0.933 174 E CB 0.048 29.829 29.700 0.136 0.000 1.050 174 E HN 0.439 nan 8.360 nan 0.000 0.462 175 N N 1.305 120.109 118.700 0.173 0.000 2.727 175 N HA -0.174 4.566 4.740 0.000 0.000 0.249 175 N C 0.294 175.896 175.510 0.153 0.000 1.048 175 N CA 1.246 54.396 53.050 0.167 0.000 0.714 175 N CB -1.082 37.507 38.487 0.170 0.000 0.959 175 N HN 0.300 nan 8.380 nan 0.000 0.544 176 T N -3.671 110.996 114.554 0.188 0.000 3.085 176 T HA 0.192 4.542 4.350 0.000 0.000 0.264 176 T C 0.154 174.998 174.700 0.240 0.000 1.019 176 T CA -0.491 61.728 62.100 0.199 0.000 0.910 176 T CB -0.233 68.772 68.868 0.228 0.000 1.059 176 T HN 0.290 nan 8.240 nan 0.000 0.542 177 F N 3.775 123.698 119.950 -0.046 0.000 2.421 177 F HA 0.580 5.107 4.527 0.000 0.000 0.358 177 F C -0.150 175.561 175.800 -0.150 0.000 1.115 177 F CA -1.774 56.044 58.000 -0.303 0.000 1.160 177 F CB 0.528 39.011 39.000 -0.862 0.000 1.123 177 F HN -0.156 nan 8.300 nan 0.000 0.508 178 R N 8.774 128.926 120.500 -0.582 0.000 2.287 178 R HA 0.242 4.582 4.340 0.000 0.000 0.316 178 R C -1.949 173.827 176.300 -0.874 0.000 1.050 178 R CA -2.190 53.508 56.100 -0.669 0.000 0.983 178 R CB 0.736 30.795 30.300 -0.402 0.000 1.140 178 R HN 0.419 nan 8.270 nan 0.000 0.528 179 P HA -0.170 nan 4.420 nan 0.000 0.218 179 P C 0.442 177.546 177.300 -0.327 0.000 1.148 179 P CA 1.130 63.853 63.100 -0.629 0.000 0.822 179 P CB 0.644 32.102 31.700 -0.403 0.000 0.784 180 E N 0.127 120.146 120.200 -0.302 0.000 2.048 180 E HA -0.229 4.121 4.350 0.000 0.000 0.202 180 E C 2.296 178.781 176.600 -0.191 0.000 1.021 180 E CA 1.612 57.892 56.400 -0.200 0.000 0.825 180 E CB -0.778 28.813 29.700 -0.180 0.000 0.756 180 E HN 0.067 nan 8.360 nan 0.000 0.454 181 R N 0.263 120.605 120.500 -0.263 0.000 2.091 181 R HA -0.135 4.205 4.340 0.000 0.000 0.238 181 R C 2.042 178.259 176.300 -0.139 0.000 1.136 181 R CA 1.223 57.170 56.100 -0.255 0.000 0.959 181 R CB -0.376 29.621 30.300 -0.505 0.000 0.856 181 R HN 0.155 nan 8.270 nan 0.000 0.437 182 I N 0.711 121.225 120.570 -0.093 0.000 2.076 182 I HA -0.303 3.867 4.170 0.000 0.000 0.237 182 I C 2.454 178.570 176.117 -0.001 0.000 1.059 182 I CA 1.830 63.155 61.300 0.041 0.000 1.317 182 I CB -1.279 36.777 38.000 0.095 0.000 1.037 182 I HN 0.328 nan 8.210 nan 0.000 0.398 183 R N 1.212 121.687 120.500 -0.041 0.000 2.159 183 R HA -0.299 4.041 4.340 0.000 0.000 0.249 183 R C 2.253 178.534 176.300 -0.031 0.000 1.136 183 R CA 2.652 58.729 56.100 -0.037 0.000 0.951 183 R CB -0.572 29.691 30.300 -0.062 0.000 0.876 183 R HN 0.528 nan 8.270 nan 0.000 0.440 184 E N 0.096 120.268 120.200 -0.047 0.000 2.021 184 E HA -0.234 4.116 4.350 0.000 0.000 0.200 184 E C 2.020 178.608 176.600 -0.021 0.000 1.015 184 E CA 1.967 58.343 56.400 -0.039 0.000 0.824 184 E CB -0.135 29.532 29.700 -0.056 0.000 0.762 184 E HN 0.428 nan 8.360 nan 0.000 0.454 185 I N 1.753 122.315 120.570 -0.014 0.000 2.118 185 I HA -0.306 3.864 4.170 0.000 0.000 0.241 185 I C 2.707 178.830 176.117 0.011 0.000 1.070 185 I CA 1.479 62.781 61.300 0.005 0.000 1.327 185 I CB -2.039 35.978 38.000 0.028 0.000 1.034 185 I HN 0.303 nan 8.210 nan 0.000 0.405 186 A N 1.782 124.613 122.820 0.018 0.000 1.862 186 A HA -0.323 3.997 4.320 0.000 0.000 0.217 186 A C 2.342 179.932 177.584 0.011 0.000 1.251 186 A CA 3.026 55.076 52.037 0.022 0.000 0.673 186 A CB -1.305 17.710 19.000 0.026 0.000 0.843 186 A HN 0.671 nan 8.150 nan 0.000 0.458 187 Q N -0.603 119.199 119.800 0.003 0.000 2.014 187 Q HA -0.285 4.055 4.340 0.000 0.000 0.207 187 Q C 1.807 177.806 176.000 -0.002 0.000 0.993 187 Q CA 2.005 57.807 55.803 -0.000 0.000 0.850 187 Q CB -0.823 27.912 28.738 -0.006 0.000 0.916 187 Q HN 0.778 nan 8.270 nan 0.000 0.417 188 N N -0.259 118.438 118.700 -0.005 0.000 2.659 188 N HA -0.136 4.604 4.740 0.000 0.000 0.194 188 N C 1.645 177.153 175.510 -0.003 0.000 1.140 188 N CA 0.195 53.242 53.050 -0.005 0.000 0.936 188 N CB 0.184 38.666 38.487 -0.008 0.000 0.970 188 N HN 0.200 nan 8.380 nan 0.000 0.449 189 R N -1.067 119.433 120.500 -0.000 0.000 2.195 189 R HA 0.133 4.473 4.340 0.000 0.000 0.197 189 R C 0.916 177.215 176.300 -0.001 0.000 0.990 189 R CA 1.022 57.122 56.100 -0.001 0.000 1.048 189 R CB 0.739 31.040 30.300 0.001 0.000 0.997 189 R HN 0.275 nan 8.270 nan 0.000 0.502 190 G N 0.640 109.440 108.800 0.001 0.000 2.161 190 G HA2 -0.060 3.900 3.960 0.000 0.000 0.140 190 G HA3 -0.060 3.900 3.960 0.000 0.000 0.140 190 G C -0.762 174.140 174.900 0.003 0.000 1.040 190 G CA -0.600 44.501 45.100 0.000 0.000 0.735 190 G HN 0.018 nan 8.290 nan 0.000 0.496 191 L N 0.464 121.691 121.223 0.007 0.000 2.388 191 L HA 0.625 4.966 4.340 0.000 0.000 0.264 191 L C -0.174 176.705 176.870 0.014 0.000 0.998 191 L CA -1.095 53.752 54.840 0.012 0.000 0.817 191 L CB 1.750 43.819 42.059 0.017 0.000 1.338 191 L HN 0.121 nan 8.230 nan 0.000 0.414 192 D N 4.100 124.510 120.400 0.018 0.000 2.356 192 D HA 0.041 4.681 4.640 0.000 0.000 0.272 192 D C -1.358 174.953 176.300 0.019 0.000 1.337 192 D CA -1.151 52.859 54.000 0.016 0.000 0.970 192 D CB 0.909 41.720 40.800 0.019 0.000 1.092 192 D HN 0.301 nan 8.370 nan 0.000 0.516 193 P HA -0.194 nan 4.420 nan 0.000 0.217 193 P C 0.468 177.770 177.300 0.003 0.000 1.148 193 P CA 1.156 64.260 63.100 0.007 0.000 0.828 193 P CB 0.277 31.974 31.700 -0.006 0.000 0.783 194 D N -0.695 119.703 120.400 -0.003 0.000 2.310 194 D HA -0.135 4.505 4.640 0.000 0.000 0.212 194 D C 2.024 178.318 176.300 -0.011 0.000 0.965 194 D CA 0.866 54.859 54.000 -0.013 0.000 0.879 194 D CB -0.306 40.485 40.800 -0.014 0.000 0.921 194 D HN 0.231 nan 8.370 nan 0.000 0.510 195 E N -0.058 120.153 120.200 0.018 0.000 2.075 195 E HA -0.041 4.309 4.350 0.000 0.000 0.190 195 E C 1.935 178.586 176.600 0.086 0.000 0.969 195 E CA 0.360 56.790 56.400 0.050 0.000 0.815 195 E CB -0.154 29.598 29.700 0.086 0.000 0.776 195 E HN 0.009 nan 8.360 nan 0.000 0.457 196 V N 1.279 121.249 119.914 0.093 0.000 2.231 196 V HA -0.262 3.858 4.120 0.000 0.000 0.250 196 V C 2.104 178.236 176.094 0.063 0.000 1.058 196 V CA 1.473 63.843 62.300 0.117 0.000 1.022 196 V CB -0.591 31.283 31.823 0.085 0.000 0.640 196 V HN 0.381 nan 8.190 nan 0.000 0.445 197 L N 0.398 121.627 121.223 0.010 0.000 2.955 197 L HA -0.088 4.252 4.340 0.000 0.000 0.260 197 L C 1.593 178.381 176.870 -0.137 0.000 1.146 197 L CA 1.540 56.360 54.840 -0.034 0.000 0.905 197 L CB -1.241 40.794 42.059 -0.039 0.000 1.136 197 L HN 0.533 nan 8.230 nan 0.000 0.438 198 K N -1.807 118.464 120.400 -0.214 0.000 2.491 198 K HA 0.149 4.469 4.320 0.000 0.000 0.211 198 K C 0.645 176.855 176.600 -0.649 0.000 1.210 198 K CA -0.079 55.944 56.287 -0.439 0.000 1.003 198 K CB 0.838 33.052 32.500 -0.477 0.000 1.009 198 K HN 0.282 nan 8.250 nan 0.000 0.577 199 H N 0.294 119.343 119.070 -0.035 0.000 2.475 199 H HA 0.357 4.913 4.556 0.000 0.000 0.276 199 H C -0.505 174.920 175.328 0.161 0.000 1.126 199 H CA -0.025 56.090 56.048 0.112 0.000 1.023 199 H CB 0.582 30.410 29.762 0.110 0.000 1.669 199 H HN -0.001 nan 8.280 nan 0.000 0.573 200 I N 1.102 121.682 120.570 0.017 0.000 2.499 200 I HA 0.208 4.378 4.170 0.000 0.000 0.288 200 I C -1.226 174.817 176.117 -0.123 0.000 1.048 200 I CA -0.877 60.484 61.300 0.103 0.000 1.062 200 I CB 1.996 40.060 38.000 0.107 0.000 1.238 200 I HN -0.078 nan 8.210 nan 0.000 0.426 201 Y N 5.386 125.677 120.300 -0.015 0.000 2.326 201 Y HA 0.537 5.087 4.550 0.000 0.000 0.329 201 Y C 0.001 175.858 175.900 -0.072 0.000 0.973 201 Y CA -1.122 56.957 58.100 -0.034 0.000 1.162 201 Y CB 1.707 40.154 38.460 -0.022 0.000 1.147 201 Y HN 0.230 nan 8.280 nan 0.000 0.456 202 V N -0.012 119.900 119.914 -0.004 0.000 2.975 202 V HA 1.045 5.165 4.120 0.000 0.000 0.318 202 V C -0.232 175.854 176.094 -0.013 0.000 1.077 202 V CA -1.275 60.977 62.300 -0.079 0.000 1.000 202 V CB 1.680 33.334 31.823 -0.280 0.000 1.066 202 V HN 0.859 nan 8.190 nan 0.000 0.452 203 A N 2.073 124.874 122.820 -0.032 0.000 2.459 203 A HA 0.772 5.092 4.320 0.000 0.000 0.296 203 A C -0.602 176.903 177.584 -0.131 0.000 1.039 203 A CA -0.861 51.133 52.037 -0.071 0.000 0.698 203 A CB 1.655 20.601 19.000 -0.090 0.000 1.261 203 A HN 0.705 nan 8.150 nan 0.000 0.405 204 R N 1.230 121.608 120.500 -0.205 0.000 2.265 204 R HA 0.568 4.908 4.340 0.000 0.000 0.314 204 R C -0.072 175.819 176.300 -0.681 0.000 1.053 204 R CA -0.045 55.858 56.100 -0.329 0.000 0.931 204 R CB 1.460 31.591 30.300 -0.282 0.000 1.024 204 R HN 0.844 nan 8.270 nan 0.000 0.457 205 A N 3.970 126.502 122.820 -0.480 0.000 2.249 205 A HA 0.406 4.726 4.320 0.000 0.000 0.314 205 A C 0.335 177.934 177.584 0.027 0.000 1.290 205 A CA -0.569 51.207 52.037 -0.435 0.000 0.893 205 A CB 0.054 18.918 19.000 -0.227 0.000 1.165 205 A HN 0.814 nan 8.150 nan 0.000 0.530 206 F N 1.537 121.831 119.950 0.574 0.000 2.743 206 F HA 0.098 4.625 4.527 0.000 0.000 0.297 206 F C 1.014 176.780 175.800 -0.055 0.000 1.131 206 F CA 0.409 58.595 58.000 0.309 0.000 1.426 206 F CB 0.211 39.314 39.000 0.172 0.000 1.116 206 F HN 0.793 nan 8.300 nan 0.000 0.583 207 N N -3.168 115.561 118.700 0.049 0.000 3.355 207 N HA 0.067 4.807 4.740 0.000 0.000 0.238 207 N C 0.022 175.516 175.510 -0.027 0.000 1.466 207 N CA -0.267 52.497 53.050 -0.475 0.000 0.882 207 N CB 0.510 38.843 38.487 -0.256 0.000 1.406 207 N HN -0.308 nan 8.380 nan 0.000 0.500 208 S N -0.211 115.368 115.700 -0.202 0.000 2.359 208 S HA -0.156 4.314 4.470 0.000 0.000 0.223 208 S C 1.228 175.724 174.600 -0.174 0.000 1.039 208 S CA 1.481 59.453 58.200 -0.380 0.000 1.042 208 S CB -0.699 62.141 63.200 -0.600 0.000 0.915 208 S HN 0.610 nan 8.310 nan 0.000 0.439 209 N N 0.594 119.263 118.700 -0.053 0.000 2.120 209 N HA -0.133 4.607 4.740 0.000 0.000 0.188 209 N C 1.596 177.159 175.510 0.088 0.000 1.024 209 N CA 1.146 54.212 53.050 0.027 0.000 0.852 209 N CB -0.732 37.776 38.487 0.036 0.000 1.003 209 N HN 0.634 nan 8.380 nan 0.000 0.424 210 H N 0.720 119.779 119.070 -0.018 0.000 2.290 210 H HA -0.081 4.475 4.556 0.000 0.000 0.298 210 H C 1.207 176.531 175.328 -0.007 0.000 1.087 210 H CA 0.864 56.913 56.048 0.001 0.000 1.291 210 H CB 0.225 29.996 29.762 0.015 0.000 1.369 210 H HN 0.271 nan 8.280 nan 0.000 0.492 214 L N -0.027 121.213 121.223 0.028 0.000 2.056 214 L HA -0.127 4.213 4.340 0.000 0.000 0.207 214 L C 2.270 179.151 176.870 0.018 0.000 1.078 214 L CA 1.292 56.124 54.840 -0.014 0.000 0.749 214 L CB -0.409 41.578 42.059 -0.120 0.000 0.901 214 L HN 0.118 nan 8.230 nan 0.000 0.433 215 V N -0.506 119.450 119.914 0.071 0.000 2.828 215 V HA -0.300 3.821 4.120 0.000 0.000 0.260 215 V C 2.380 178.501 176.094 0.045 0.000 1.101 215 V CA 1.449 63.783 62.300 0.058 0.000 1.123 215 V CB -0.459 31.425 31.823 0.100 0.000 0.704 215 V HN 0.447 nan 8.190 nan 0.000 0.493 216 Q N -0.223 119.615 119.800 0.064 0.000 2.049 216 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 216 Q C 2.327 178.343 176.000 0.027 0.000 0.971 216 Q CA 1.568 57.404 55.803 0.054 0.000 0.833 216 Q CB -0.118 28.659 28.738 0.065 0.000 0.896 216 Q HN 0.697 nan 8.270 nan 0.000 0.434 217 Q N -0.775 119.037 119.800 0.019 0.000 2.297 217 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 217 Q C 1.764 177.745 176.000 -0.031 0.000 0.962 217 Q CA 0.879 56.683 55.803 0.001 0.000 0.879 217 Q CB -0.007 28.738 28.738 0.012 0.000 0.947 217 Q HN 0.362 nan 8.270 nan 0.000 0.462 218 A N 1.163 123.958 122.820 -0.042 0.000 2.178 218 A HA -0.234 4.086 4.320 0.000 0.000 0.218 218 A C 1.876 179.379 177.584 -0.134 0.000 1.157 218 A CA 1.228 53.214 52.037 -0.085 0.000 0.689 218 A CB -0.351 18.601 19.000 -0.080 0.000 0.787 218 A HN 0.425 nan 8.150 nan 0.000 0.465 219 E N 0.077 120.215 120.200 -0.103 0.000 2.072 219 E HA -0.223 4.127 4.350 0.000 0.000 0.191 219 E C 1.085 177.582 176.600 -0.172 0.000 0.985 219 E CA 1.284 57.597 56.400 -0.146 0.000 0.801 219 E CB -0.084 29.602 29.700 -0.023 0.000 0.750 219 E HN 0.548 nan 8.360 nan 0.000 0.452 220 D N 0.479 120.818 120.400 -0.102 0.000 2.123 220 D HA -0.159 4.481 4.640 0.000 0.000 0.196 220 D C 1.801 178.019 176.300 -0.136 0.000 0.992 220 D CA 0.928 54.874 54.000 -0.090 0.000 0.833 220 D CB -0.048 40.722 40.800 -0.050 0.000 0.954 220 D HN 0.015 nan 8.370 nan 0.000 0.455 221 K N 0.338 120.636 120.400 -0.170 0.000 2.155 221 K HA 0.078 4.398 4.320 0.000 0.000 0.203 221 K C 2.167 178.595 176.600 -0.286 0.000 1.052 221 K CA 0.132 56.276 56.287 -0.239 0.000 0.948 221 K CB -0.217 32.112 32.500 -0.284 0.000 0.728 221 K HN 0.274 nan 8.250 nan 0.000 0.448 222 I N 0.656 121.036 120.570 -0.317 0.000 2.700 222 I HA -0.244 3.926 4.170 0.000 0.000 0.261 222 I C 2.306 178.197 176.117 -0.377 0.000 1.219 222 I CA 0.930 61.987 61.300 -0.405 0.000 1.463 222 I CB -0.089 37.525 38.000 -0.643 0.000 1.092 222 I HN 0.101 nan 8.210 nan 0.000 0.452 223 K N 0.895 121.123 120.400 -0.286 0.000 2.031 223 K HA -0.156 4.164 4.320 0.000 0.000 0.205 223 K C 1.909 178.449 176.600 -0.100 0.000 1.049 223 K CA 1.157 57.350 56.287 -0.157 0.000 0.939 223 K CB 0.166 32.610 32.500 -0.093 0.000 0.717 223 K HN 0.049 nan 8.250 nan 0.000 0.438 224 E N 0.817 120.950 120.200 -0.111 0.000 1.997 224 E HA -0.178 4.172 4.350 0.000 0.000 0.201 224 E C 1.768 178.326 176.600 -0.069 0.000 1.011 224 E CA 1.160 57.513 56.400 -0.078 0.000 0.847 224 E CB -0.474 29.172 29.700 -0.089 0.000 0.787 224 E HN 0.088 nan 8.360 nan 0.000 0.472 225 L N 0.475 121.637 121.223 -0.100 0.000 2.230 225 L HA -0.236 4.104 4.340 0.000 0.000 0.217 225 L C 2.360 179.202 176.870 -0.046 0.000 1.090 225 L CA 1.256 56.056 54.840 -0.067 0.000 0.771 225 L CB -1.332 40.663 42.059 -0.107 0.000 0.892 225 L HN 0.249 nan 8.230 nan 0.000 0.438 226 L N 0.181 121.370 121.223 -0.057 0.000 2.079 226 L HA -0.183 4.157 4.340 0.000 0.000 0.210 226 L C 2.180 179.051 176.870 0.002 0.000 1.081 226 L CA 1.742 56.571 54.840 -0.018 0.000 0.752 226 L CB -0.510 41.550 42.059 0.001 0.000 0.896 226 L HN 0.330 nan 8.230 nan 0.000 0.433 227 N N -1.298 117.401 118.700 -0.001 0.000 2.405 227 N HA 0.000 4.740 4.740 0.000 0.000 0.175 227 N C 0.964 176.478 175.510 0.006 0.000 1.051 227 N CA 0.838 53.891 53.050 0.006 0.000 0.899 227 N CB -0.118 38.373 38.487 0.007 0.000 1.000 227 N HN 0.533 nan 8.380 nan 0.000 0.451 228 T N -1.036 113.521 114.554 0.006 0.000 2.715 228 T HA 0.088 4.438 4.350 0.000 0.000 0.320 228 T C 0.940 175.644 174.700 0.006 0.000 1.046 228 T CA -0.008 62.101 62.100 0.015 0.000 0.983 228 T CB 0.811 69.699 68.868 0.033 0.000 1.183 228 T HN -0.160 nan 8.240 nan 0.000 0.522 229 D N -0.168 120.236 120.400 0.006 0.000 2.249 229 D HA 0.063 4.703 4.640 0.000 0.000 0.205 229 D C 0.754 177.032 176.300 -0.036 0.000 0.962 229 D CA 0.811 54.803 54.000 -0.013 0.000 0.860 229 D CB 0.106 40.898 40.800 -0.014 0.000 0.955 229 D HN 0.420 nan 8.370 nan 0.000 0.505 230 R N 0.646 121.122 120.500 -0.040 0.000 2.396 230 R HA 0.298 4.638 4.340 0.000 0.000 0.292 230 R C -2.514 173.771 176.300 -0.024 0.000 1.240 230 R CA -1.432 54.625 56.100 -0.072 0.000 1.270 230 R CB 1.944 32.121 30.300 -0.204 0.000 1.108 230 R HN 0.002 nan 8.270 nan 0.000 0.573 231 P HA 0.049 nan 4.420 nan 0.000 0.275 231 P C -0.437 176.839 177.300 -0.041 0.000 1.266 231 P CA -0.522 62.557 63.100 -0.034 0.000 0.793 231 P CB 0.697 32.384 31.700 -0.023 0.000 1.074 232 V N 2.258 122.128 119.914 -0.073 0.000 2.572 232 V HA 0.065 4.185 4.120 0.000 0.000 0.291 232 V C 1.298 177.362 176.094 -0.050 0.000 1.039 232 V CA 0.780 63.035 62.300 -0.075 0.000 1.055 232 V CB 0.080 31.821 31.823 -0.137 0.000 0.969 232 V HN 0.567 nan 8.190 nan 0.000 0.482 233 K N 3.053 123.431 120.400 -0.037 0.000 2.481 233 K HA 0.347 4.667 4.320 0.000 0.000 0.210 233 K C -0.672 175.902 176.600 -0.043 0.000 1.161 233 K CA -0.163 56.103 56.287 -0.034 0.000 1.023 233 K CB 1.218 33.698 32.500 -0.034 0.000 0.971 233 K HN 0.471 nan 8.250 nan 0.000 0.577 234 L N 1.139 122.333 121.223 -0.049 0.000 2.438 234 L HA 0.507 4.847 4.340 0.000 0.000 0.270 234 L C -1.767 175.054 176.870 -0.082 0.000 0.972 234 L CA -0.690 54.109 54.840 -0.068 0.000 0.831 234 L CB 1.882 43.893 42.059 -0.081 0.000 1.273 234 L HN -0.031 nan 8.230 nan 0.000 0.405 235 L N 6.017 127.180 121.223 -0.100 0.000 2.372 235 L HA 0.640 4.980 4.340 0.000 0.000 0.274 235 L C -1.238 175.524 176.870 -0.181 0.000 0.988 235 L CA -0.302 54.460 54.840 -0.130 0.000 0.833 235 L CB 1.304 43.295 42.059 -0.113 0.000 1.236 235 L HN 0.631 nan 8.230 nan 0.000 0.410 236 I N 5.050 125.436 120.570 -0.306 0.000 2.437 236 I HA 0.430 4.600 4.170 0.000 0.000 0.298 236 I C -0.698 175.160 176.117 -0.431 0.000 0.984 236 I CA -0.851 60.169 61.300 -0.465 0.000 1.214 236 I CB 2.030 39.403 38.000 -1.044 0.000 1.365 236 I HN 0.250 nan 8.210 nan 0.000 0.469 237 V N 4.312 124.024 119.914 -0.337 0.000 2.419 237 V HA 0.318 4.438 4.120 0.000 0.000 0.287 237 V C -1.177 174.801 176.094 -0.192 0.000 1.017 237 V CA -0.367 61.805 62.300 -0.213 0.000 0.844 237 V CB 1.542 33.284 31.823 -0.135 0.000 1.011 237 V HN 0.698 nan 8.190 nan 0.000 0.429 238 D N 2.938 123.263 120.400 -0.125 0.000 2.575 238 D HA 0.403 5.043 4.640 0.000 0.000 0.250 238 D C -0.482 175.857 176.300 0.064 0.000 1.279 238 D CA 0.031 54.017 54.000 -0.023 0.000 0.925 238 D CB 2.154 42.965 40.800 0.019 0.000 1.261 238 D HN 0.458 nan 8.370 nan 0.000 0.567 239 S N 2.951 118.658 115.700 0.012 0.000 2.616 239 S HA 0.309 4.779 4.470 0.000 0.000 0.277 239 S C 0.888 175.479 174.600 -0.016 0.000 1.234 239 S CA -0.716 57.480 58.200 -0.007 0.000 1.028 239 S CB 1.097 64.308 63.200 0.018 0.000 0.988 239 S HN 0.524 nan 8.310 nan 0.000 0.522 240 L N 4.313 125.537 121.223 0.001 0.000 2.095 240 L HA 0.127 4.467 4.340 0.000 0.000 0.204 240 L C 2.375 179.359 176.870 0.191 0.000 1.080 240 L CA 2.469 57.353 54.840 0.074 0.000 0.759 240 L CB -0.787 41.268 42.059 -0.007 0.000 0.914 240 L HN 0.945 nan 8.230 nan 0.000 0.439 241 T N -4.386 110.249 114.554 0.135 0.000 3.051 241 T HA -0.011 4.339 4.350 0.000 0.000 0.255 241 T C 2.003 176.831 174.700 0.213 0.000 1.085 241 T CA 0.719 62.944 62.100 0.209 0.000 1.109 241 T CB -0.433 68.492 68.868 0.094 0.000 0.921 241 T HN 0.352 nan 8.240 nan 0.000 0.488 242 S N 1.984 117.752 115.700 0.113 0.000 2.422 242 S HA -0.406 4.064 4.470 0.000 0.000 0.248 242 S C 1.881 176.585 174.600 0.174 0.000 1.069 242 S CA 2.334 60.592 58.200 0.096 0.000 1.214 242 S CB -1.066 62.129 63.200 -0.010 0.000 1.122 242 S HN 0.832 nan 8.310 nan 0.000 0.432 243 H N -1.164 117.933 119.070 0.045 0.000 2.353 243 H HA -0.046 4.510 4.556 0.000 0.000 0.300 243 H C 2.050 177.349 175.328 -0.047 0.000 1.090 243 H CA 1.635 57.650 56.048 -0.055 0.000 1.327 243 H CB -0.276 29.371 29.762 -0.191 0.000 1.383 243 H HN 0.477 nan 8.280 nan 0.000 0.508 244 F N 1.037 121.144 119.950 0.262 0.000 2.134 244 F HA -0.171 4.356 4.527 0.000 0.000 0.299 244 F C 2.480 178.449 175.800 0.282 0.000 1.097 244 F CA 1.315 59.487 58.000 0.287 0.000 1.264 244 F CB -0.058 39.020 39.000 0.130 0.000 1.001 244 F HN 0.150 nan 8.300 nan 0.000 0.479 245 R N -0.801 119.905 120.500 0.344 0.000 2.328 245 R HA 0.126 4.467 4.340 0.000 0.000 0.200 245 R C 1.034 177.444 176.300 0.183 0.000 0.983 245 R CA 1.037 57.282 56.100 0.242 0.000 1.062 245 R CB -0.362 30.041 30.300 0.172 0.000 0.956 245 R HN 0.014 nan 8.270 nan 0.000 0.479 246 S N 0.330 116.129 115.700 0.166 0.000 2.613 246 S HA 0.092 4.562 4.470 0.000 0.000 0.235 246 S C 1.036 175.645 174.600 0.015 0.000 1.073 246 S CA -0.113 58.140 58.200 0.088 0.000 0.899 246 S CB 0.503 63.754 63.200 0.085 0.000 0.818 246 S HN 0.433 nan 8.310 nan 0.000 0.484 247 E N 0.083 120.266 120.200 -0.028 0.000 2.318 247 E HA 0.040 4.390 4.350 0.000 0.000 0.193 247 E C -0.670 175.666 176.600 -0.440 0.000 0.998 247 E CA 0.565 56.804 56.400 -0.268 0.000 0.859 247 E CB 0.147 29.601 29.700 -0.411 0.000 0.812 247 E HN 0.482 nan 8.360 nan 0.000 0.492 248 Y N 1.203 121.544 120.300 0.069 0.000 2.721 248 Y HA 0.243 4.793 4.550 0.000 0.000 0.328 248 Y C -0.300 175.642 175.900 0.070 0.000 1.003 248 Y CA -0.711 57.436 58.100 0.079 0.000 1.275 248 Y CB 0.654 39.187 38.460 0.122 0.000 1.097 248 Y HN -0.099 nan 8.280 nan 0.000 0.514 249 I N 3.307 123.943 120.570 0.110 0.000 2.359 249 I HA 0.609 4.779 4.170 0.000 0.000 0.284 249 I C 0.505 176.669 176.117 0.079 0.000 1.018 249 I CA -0.560 60.793 61.300 0.089 0.000 1.173 249 I CB 0.669 38.697 38.000 0.047 0.000 1.326 249 I HN 0.712 nan 8.210 nan 0.000 0.462 250 G N 6.355 115.208 108.800 0.088 0.000 2.906 250 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 250 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 250 G C -0.411 174.533 174.900 0.073 0.000 1.170 250 G CA -1.118 44.023 45.100 0.068 0.000 0.775 250 G HN 0.567 nan 8.290 nan 0.000 0.630 251 R N 0.300 120.832 120.500 0.054 0.000 2.698 251 R HA 0.405 4.745 4.340 0.000 0.000 0.266 251 R C 1.491 177.821 176.300 0.050 0.000 1.026 251 R CA 1.449 57.578 56.100 0.047 0.000 1.102 251 R CB 0.362 30.680 30.300 0.030 0.000 0.978 251 R HN 2.364 nan 8.270 nan 0.000 0.436 252 G N 0.146 108.977 108.800 0.051 0.000 2.140 252 G HA2 -0.126 3.834 3.960 0.000 0.000 0.211 252 G HA3 -0.126 3.834 3.960 0.000 0.000 0.211 252 G C 0.273 175.219 174.900 0.078 0.000 1.013 252 G CA 0.112 45.243 45.100 0.051 0.000 0.705 252 G HN 0.856 nan 8.290 nan 0.000 0.508 253 A N -2.011 120.872 122.820 0.105 0.000 1.583 253 A HA 0.448 4.768 4.320 0.000 0.000 0.191 253 A C 1.588 179.275 177.584 0.172 0.000 2.021 253 A CA 0.945 53.094 52.037 0.188 0.000 1.623 253 A CB -0.766 18.357 19.000 0.204 0.000 1.582 253 A HN 1.535 nan 8.150 nan 0.000 0.283 254 L N 1.397 122.690 121.223 0.116 0.000 2.189 254 L HA 0.016 4.356 4.340 0.000 0.000 0.214 254 L C 2.241 179.121 176.870 0.017 0.000 1.097 254 L CA 2.793 57.674 54.840 0.070 0.000 0.764 254 L CB -0.864 41.228 42.059 0.055 0.000 0.900 254 L HN 0.574 nan 8.230 nan 0.000 0.436 255 A N 0.705 123.540 122.820 0.025 0.000 1.828 255 A HA -0.251 4.069 4.320 0.000 0.000 0.215 255 A C 2.092 179.661 177.584 -0.026 0.000 1.203 255 A CA 1.733 53.771 52.037 0.002 0.000 0.614 255 A CB -1.008 18.002 19.000 0.017 0.000 0.844 255 A HN 0.723 nan 8.150 nan 0.000 0.445 256 E N -0.546 119.649 120.200 -0.008 0.000 2.472 256 E HA -0.148 4.202 4.350 0.000 0.000 0.200 256 E C 1.934 178.407 176.600 -0.212 0.000 1.046 256 E CA 0.599 56.974 56.400 -0.042 0.000 0.871 256 E CB -0.259 29.471 29.700 0.050 0.000 0.806 256 E HN 0.550 nan 8.360 nan 0.000 0.533 257 R N 0.854 121.169 120.500 -0.307 0.000 2.062 257 R HA -0.146 4.194 4.340 0.000 0.000 0.231 257 R C 2.069 178.178 176.300 -0.319 0.000 1.136 257 R CA 1.670 57.437 56.100 -0.556 0.000 0.948 257 R CB -0.044 30.072 30.300 -0.307 0.000 0.845 257 R HN 0.233 nan 8.270 nan 0.000 0.430 258 Q N 0.432 120.131 119.800 -0.168 0.000 2.050 258 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 258 Q C 2.079 178.024 176.000 -0.091 0.000 0.980 258 Q CA 1.232 56.979 55.803 -0.094 0.000 0.840 258 Q CB -0.402 28.312 28.738 -0.040 0.000 0.898 258 Q HN 0.349 nan 8.270 nan 0.000 0.424 259 Q N 0.906 120.659 119.800 -0.079 0.000 2.096 259 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 259 Q C 1.960 177.933 176.000 -0.045 0.000 0.993 259 Q CA 1.294 57.069 55.803 -0.046 0.000 0.862 259 Q CB -0.295 28.427 28.738 -0.025 0.000 0.915 259 Q HN 0.263 nan 8.270 nan 0.000 0.416 260 K N 0.287 120.638 120.400 -0.082 0.000 2.001 260 K HA -0.053 4.267 4.320 0.000 0.000 0.208 260 K C 2.079 178.583 176.600 -0.159 0.000 1.048 260 K CA 0.375 56.639 56.287 -0.038 0.000 0.932 260 K CB -0.746 31.776 32.500 0.037 0.000 0.715 260 K HN 0.193 nan 8.250 nan 0.000 0.437 261 L N 1.230 122.198 121.223 -0.426 0.000 1.970 261 L HA -0.165 4.175 4.340 0.000 0.000 0.212 261 L C 2.275 179.027 176.870 -0.195 0.000 1.071 261 L CA 2.130 56.613 54.840 -0.596 0.000 0.751 261 L CB -1.159 40.542 42.059 -0.598 0.000 0.889 261 L HN 0.137 nan 8.230 nan 0.000 0.432 262 A N -0.342 122.452 122.820 -0.044 0.000 1.986 262 A HA -0.256 4.064 4.320 0.000 0.000 0.220 262 A C 2.352 179.966 177.584 0.050 0.000 1.171 262 A CA 1.932 54.021 52.037 0.086 0.000 0.640 262 A CB -0.546 18.511 19.000 0.095 0.000 0.811 262 A HN 0.440 nan 8.150 nan 0.000 0.451 263 K N -0.647 119.773 120.400 0.033 0.000 2.103 263 K HA -0.166 4.154 4.320 0.000 0.000 0.204 263 K C 1.898 178.562 176.600 0.106 0.000 1.052 263 K CA 1.642 57.966 56.287 0.062 0.000 0.945 263 K CB -0.585 31.953 32.500 0.063 0.000 0.722 263 K HN 0.797 nan 8.250 nan 0.000 0.443 264 H N -0.000 119.059 119.070 -0.018 0.000 2.270 264 H HA -0.131 4.425 4.556 0.000 0.000 0.299 264 H C 2.043 177.354 175.328 -0.029 0.000 1.077 264 H CA 1.486 57.532 56.048 -0.004 0.000 1.294 264 H CB 0.235 29.990 29.762 -0.012 0.000 1.371 264 H HN 0.022 nan 8.280 nan 0.000 0.491 265 L N 1.086 122.267 121.223 -0.071 0.000 2.081 265 L HA -0.195 4.145 4.340 0.000 0.000 0.212 265 L C 2.884 179.752 176.870 -0.003 0.000 1.080 265 L CA 1.794 56.551 54.840 -0.138 0.000 0.754 265 L CB -1.144 40.866 42.059 -0.081 0.000 0.893 265 L HN 0.387 nan 8.230 nan 0.000 0.433 266 A N -1.151 121.717 122.820 0.080 0.000 1.933 266 A HA -0.205 4.115 4.320 0.000 0.000 0.218 266 A C 2.045 179.672 177.584 0.071 0.000 1.175 266 A CA 1.742 53.850 52.037 0.119 0.000 0.628 266 A CB -0.566 18.476 19.000 0.069 0.000 0.814 266 A HN 0.425 nan 8.150 nan 0.000 0.444 267 D N 0.063 120.478 120.400 0.026 0.000 2.144 267 D HA -0.117 4.523 4.640 0.000 0.000 0.199 267 D C 1.954 178.237 176.300 -0.030 0.000 0.984 267 D CA 1.109 55.118 54.000 0.016 0.000 0.834 267 D CB -0.214 40.610 40.800 0.040 0.000 0.955 267 D HN 0.475 nan 8.370 nan 0.000 0.465 268 L N 0.214 121.361 121.223 -0.127 0.000 2.044 268 L HA -0.139 4.201 4.340 0.000 0.000 0.205 268 L C 2.556 179.361 176.870 -0.107 0.000 1.075 268 L CA 0.872 55.606 54.840 -0.176 0.000 0.747 268 L CB -0.524 41.341 42.059 -0.324 0.000 0.903 268 L HN 0.119 nan 8.230 nan 0.000 0.435 269 H N 0.048 119.080 119.070 -0.063 0.000 2.353 269 H HA -0.207 4.349 4.556 0.000 0.000 0.298 269 H C 2.410 177.726 175.328 -0.020 0.000 1.103 269 H CA 1.842 57.868 56.048 -0.037 0.000 1.293 269 H CB -0.096 29.646 29.762 -0.033 0.000 1.372 269 H HN 0.251 nan 8.280 nan 0.000 0.501 270 R N 0.636 121.206 120.500 0.117 0.000 2.088 270 R HA -0.131 4.209 4.340 0.000 0.000 0.232 270 R C 2.653 178.994 176.300 0.069 0.000 1.136 270 R CA 1.447 57.584 56.100 0.063 0.000 0.926 270 R CB -0.382 29.945 30.300 0.045 0.000 0.837 270 R HN 0.198 nan 8.270 nan 0.000 0.429 271 L N 0.422 121.705 121.223 0.099 0.000 2.021 271 L HA -0.252 4.088 4.340 0.000 0.000 0.215 271 L C 2.787 179.756 176.870 0.164 0.000 1.074 271 L CA 1.578 56.535 54.840 0.195 0.000 0.760 271 L CB -0.770 41.350 42.059 0.102 0.000 0.889 271 L HN 0.415 nan 8.230 nan 0.000 0.433 272 A N 0.237 123.097 122.820 0.067 0.000 1.917 272 A HA -0.274 4.046 4.320 0.000 0.000 0.219 272 A C 2.004 179.617 177.584 0.049 0.000 1.182 272 A CA 2.522 54.586 52.037 0.044 0.000 0.633 272 A CB -0.820 18.187 19.000 0.012 0.000 0.819 272 A HN 0.623 nan 8.150 nan 0.000 0.448 273 N N -0.710 118.015 118.700 0.042 0.000 2.278 273 N HA 0.042 4.782 4.740 0.000 0.000 0.181 273 N C 1.600 177.074 175.510 -0.060 0.000 1.023 273 N CA 0.540 53.594 53.050 0.005 0.000 0.862 273 N CB -0.124 38.378 38.487 0.024 0.000 1.003 273 N HN 0.269 nan 8.380 nan 0.000 0.431 274 L N 0.554 121.705 121.223 -0.121 0.000 2.261 274 L HA -0.142 4.198 4.340 0.000 0.000 0.216 274 L C 0.197 176.689 176.870 -0.629 0.000 1.114 274 L CA 2.018 56.621 54.840 -0.395 0.000 0.777 274 L CB -0.448 41.306 42.059 -0.508 0.000 0.910 274 L HN 0.328 nan 8.230 nan 0.000 0.440 275 Y N -1.704 118.584 120.300 -0.021 0.000 2.738 275 Y HA 0.186 4.736 4.550 0.000 0.000 0.249 275 Y C 0.493 176.372 175.900 -0.034 0.000 1.153 275 Y CA -0.966 57.117 58.100 -0.028 0.000 1.165 275 Y CB 0.024 38.464 38.460 -0.034 0.000 1.235 275 Y HN 0.126 nan 8.280 nan 0.000 0.559 276 D N 1.295 121.735 120.400 0.066 0.000 2.701 276 D HA -0.225 4.415 4.640 0.000 0.000 0.235 276 D C -0.528 175.788 176.300 0.028 0.000 1.155 276 D CA 0.711 54.725 54.000 0.025 0.000 0.649 276 D CB -0.884 39.919 40.800 0.006 0.000 1.050 276 D HN 0.436 nan 8.370 nan 0.000 0.425 277 I N -0.095 120.500 120.570 0.043 0.000 2.488 277 I HA 0.536 4.706 4.170 0.000 0.000 0.299 277 I C 0.888 176.998 176.117 -0.011 0.000 0.984 277 I CA -0.874 60.433 61.300 0.011 0.000 1.250 277 I CB 1.665 39.672 38.000 0.012 0.000 1.389 277 I HN 0.180 nan 8.210 nan 0.000 0.488 278 A N 5.937 128.740 122.820 -0.028 0.000 2.274 278 A HA 0.606 4.926 4.320 0.000 0.000 0.309 278 A C -0.564 176.998 177.584 -0.035 0.000 1.226 278 A CA -0.405 51.614 52.037 -0.030 0.000 0.853 278 A CB 0.669 19.646 19.000 -0.038 0.000 1.146 278 A HN 0.448 nan 8.150 nan 0.000 0.518 279 V N 3.618 123.508 119.914 -0.040 0.000 2.347 279 V HA 0.342 4.462 4.120 0.000 0.000 0.280 279 V C -0.823 175.256 176.094 -0.026 0.000 1.021 279 V CA -0.189 62.069 62.300 -0.071 0.000 0.847 279 V CB 0.704 32.444 31.823 -0.139 0.000 0.990 279 V HN 0.752 nan 8.190 nan 0.000 0.444 280 F N 6.824 126.651 119.950 -0.205 0.000 2.427 280 F HA 0.752 5.280 4.527 0.000 0.000 0.346 280 F C -0.138 175.527 175.800 -0.226 0.000 1.120 280 F CA -0.682 57.194 58.000 -0.206 0.000 1.033 280 F CB 1.680 40.538 39.000 -0.237 0.000 1.126 280 F HN 0.363 nan 8.300 nan 0.000 0.462 281 V N 2.253 121.731 119.914 -0.727 0.000 2.876 281 V HA 0.847 4.967 4.120 0.000 0.000 0.312 281 V C -0.565 175.176 176.094 -0.588 0.000 1.085 281 V CA -0.476 61.512 62.300 -0.519 0.000 0.945 281 V CB 1.233 32.865 31.823 -0.317 0.000 1.017 281 V HN 0.872 nan 8.190 nan 0.000 0.428 282 T N 0.342 114.686 114.554 -0.349 0.000 2.918 282 T HA 0.624 4.974 4.350 0.000 0.000 0.286 282 T C -0.566 174.087 174.700 -0.078 0.000 1.026 282 T CA -0.535 61.436 62.100 -0.215 0.000 1.031 282 T CB 1.625 70.423 68.868 -0.118 0.000 1.046 282 T HN 1.091 nan 8.240 nan 0.000 0.479 283 N N 1.286 119.992 118.700 0.010 0.000 2.549 283 N HA 0.161 4.901 4.740 0.000 0.000 0.290 283 N C -1.096 174.484 175.510 0.117 0.000 1.122 283 N CA -0.388 52.694 53.050 0.054 0.000 0.885 283 N CB 1.920 40.429 38.487 0.038 0.000 1.455 283 N HN 0.767 nan 8.380 nan 0.000 0.521 284 Q N 2.925 122.784 119.800 0.098 0.000 2.314 284 Q HA 0.364 4.704 4.340 0.000 0.000 0.258 284 Q C -1.423 174.636 176.000 0.099 0.000 0.954 284 Q CA -0.158 55.721 55.803 0.126 0.000 0.890 284 Q CB 1.307 30.130 28.738 0.142 0.000 1.210 284 Q HN 0.401 nan 8.270 nan 0.000 0.410 285 V N 4.333 124.322 119.914 0.125 0.000 2.760 285 V HA 0.639 4.759 4.120 0.000 0.000 0.309 285 V C -1.334 174.779 176.094 0.032 0.000 1.077 285 V CA 0.024 62.346 62.300 0.036 0.000 0.910 285 V CB 1.932 33.796 31.823 0.068 0.000 1.008 285 V HN 1.078 nan 8.190 nan 0.000 0.424 303 H N -0.921 118.157 119.070 0.013 0.000 2.819 303 H HA -0.166 4.390 4.556 0.000 0.000 0.323 303 H C 0.735 176.039 175.328 -0.040 0.000 1.243 303 H CA 0.995 57.029 56.048 -0.022 0.000 1.163 303 H CB -1.584 28.161 29.762 -0.028 0.000 1.493 303 H HN 0.753 nan 8.280 nan 0.000 0.434 304 I N 0.671 121.259 120.570 0.030 0.000 3.021 304 I HA 0.564 4.734 4.170 0.000 0.000 0.303 304 I C 0.101 176.166 176.117 -0.087 0.000 1.044 304 I CA -0.834 60.462 61.300 -0.007 0.000 1.266 304 I CB 0.776 38.784 38.000 0.013 0.000 1.447 304 I HN 0.363 nan 8.210 nan 0.000 0.593 305 L N 3.390 124.538 121.223 -0.124 0.000 2.781 305 L HA 0.507 4.847 4.340 0.000 0.000 0.256 305 L C -1.046 175.654 176.870 -0.282 0.000 0.930 305 L CA -1.059 53.665 54.840 -0.195 0.000 0.967 305 L CB 1.174 43.096 42.059 -0.229 0.000 1.551 305 L HN 0.616 nan 8.230 nan 0.000 0.445 306 A N 1.260 123.905 122.820 -0.292 0.000 2.541 306 A HA 0.365 4.685 4.320 0.000 0.000 0.293 306 A C 0.828 178.230 177.584 -0.302 0.000 1.307 306 A CA 0.347 52.148 52.037 -0.394 0.000 0.978 306 A CB -0.884 17.965 19.000 -0.251 0.000 1.111 306 A HN 1.011 nan 8.150 nan 0.000 0.535 307 H N 1.543 120.585 119.070 -0.047 0.000 2.389 307 H HA -0.108 4.448 4.556 0.000 0.000 0.299 307 H C 1.850 177.187 175.328 0.015 0.000 1.081 307 H CA 1.550 57.584 56.048 -0.024 0.000 1.345 307 H CB -0.519 29.222 29.762 -0.035 0.000 1.393 307 H HN 0.627 nan 8.280 nan 0.000 0.520 308 S N 0.467 116.302 115.700 0.226 0.000 2.660 308 S HA 0.336 4.806 4.470 0.000 0.000 0.223 308 S C 1.159 175.936 174.600 0.295 0.000 0.963 308 S CA -0.233 58.118 58.200 0.253 0.000 0.932 308 S CB -0.694 62.701 63.200 0.325 0.000 0.775 308 S HN 0.671 nan 8.310 nan 0.000 0.531 309 A N 1.512 124.404 122.820 0.119 0.000 2.540 309 A HA 0.343 4.663 4.320 0.000 0.000 0.239 309 A C 1.387 179.039 177.584 0.114 0.000 1.061 309 A CA 0.216 52.289 52.037 0.060 0.000 0.758 309 A CB -0.131 18.871 19.000 0.004 0.000 0.991 309 A HN 0.408 nan 8.150 nan 0.000 0.502 310 T N 1.175 115.799 114.554 0.116 0.000 2.904 310 T HA 0.118 4.468 4.350 0.000 0.000 0.267 310 T C 0.276 175.023 174.700 0.078 0.000 1.059 310 T CA 1.565 63.732 62.100 0.111 0.000 1.137 310 T CB -0.294 68.632 68.868 0.097 0.000 0.879 310 T HN 0.599 nan 8.240 nan 0.000 0.467 311 L N 0.845 122.105 121.223 0.062 0.000 2.526 311 L HA 0.457 4.797 4.340 0.000 0.000 0.263 311 L C -1.721 175.193 176.870 0.074 0.000 0.943 311 L CA -0.704 54.177 54.840 0.069 0.000 0.859 311 L CB 1.858 43.951 42.059 0.056 0.000 1.313 311 L HN -0.167 nan 8.230 nan 0.000 0.406 312 R N 4.491 125.059 120.500 0.112 0.000 2.360 312 R HA 0.754 5.094 4.340 0.000 0.000 0.318 312 R C -1.364 175.028 176.300 0.154 0.000 0.950 312 R CA -0.868 55.339 56.100 0.178 0.000 0.837 312 R CB 2.011 32.475 30.300 0.273 0.000 1.165 312 R HN 0.413 nan 8.270 nan 0.000 0.458 313 V N 4.078 124.028 119.914 0.061 0.000 2.417 313 V HA 0.222 4.342 4.120 0.000 0.000 0.291 313 V C -0.837 175.066 176.094 -0.320 0.000 1.024 313 V CA -0.937 61.337 62.300 -0.044 0.000 0.861 313 V CB 1.129 32.950 31.823 -0.004 0.000 0.985 313 V HN 0.578 nan 8.190 nan 0.000 0.436 314 Y N 7.385 127.355 120.300 -0.550 0.000 2.342 314 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 314 Y C -0.816 174.856 175.900 -0.380 0.000 1.067 314 Y CA -1.670 55.886 58.100 -0.908 0.000 1.128 314 Y CB 1.490 39.514 38.460 -0.726 0.000 1.200 314 Y HN 0.583 nan 8.280 nan 0.000 0.464 315 L N 5.221 125.978 121.223 -0.778 0.000 2.422 315 L HA 0.783 5.123 4.340 0.000 0.000 0.264 315 L C -1.080 175.410 176.870 -0.634 0.000 0.984 315 L CA -1.313 53.136 54.840 -0.650 0.000 0.819 315 L CB 2.131 44.077 42.059 -0.188 0.000 1.330 315 L HN 0.742 nan 8.230 nan 0.000 0.410 316 R N 0.463 120.641 120.500 -0.537 0.000 2.867 316 R HA 0.637 4.977 4.340 0.000 0.000 0.268 316 R C -1.046 175.135 176.300 -0.199 0.000 1.014 316 R CA -0.998 54.931 56.100 -0.285 0.000 0.946 316 R CB 1.744 31.904 30.300 -0.234 0.000 1.208 316 R HN 0.719 nan 8.270 nan 0.000 0.477 317 K N 0.442 120.779 120.400 -0.106 0.000 2.326 317 K HA 0.278 4.598 4.320 0.000 0.000 0.275 317 K C -0.372 176.163 176.600 -0.107 0.000 1.018 317 K CA 0.066 56.294 56.287 -0.098 0.000 0.962 317 K CB 0.937 33.417 32.500 -0.033 0.000 0.953 317 K HN 0.741 nan 8.250 nan 0.000 0.475 318 G N 2.230 110.950 108.800 -0.134 0.000 2.735 318 G HA2 0.151 4.111 3.960 0.000 0.000 0.301 318 G HA3 0.151 4.111 3.960 0.000 0.000 0.301 318 G C -0.011 174.842 174.900 -0.078 0.000 1.279 318 G CA -0.619 44.411 45.100 -0.115 0.000 1.019 318 G HN 0.646 nan 8.290 nan 0.000 0.497 319 K N -0.621 119.740 120.400 -0.063 0.000 2.091 319 K HA -0.164 4.156 4.320 0.000 0.000 0.225 319 K C 1.188 177.766 176.600 -0.037 0.000 1.028 319 K CA 2.376 58.638 56.287 -0.043 0.000 0.965 319 K CB -0.483 31.993 32.500 -0.040 0.000 0.786 319 K HN 0.854 nan 8.250 nan 0.000 0.459 320 G N -3.753 105.020 108.800 -0.046 0.000 2.182 320 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 320 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 320 G C 0.301 175.177 174.900 -0.041 0.000 1.409 320 G CA 0.094 45.173 45.100 -0.035 0.000 1.153 320 G HN 0.591 nan 8.290 nan 0.000 0.586 321 G N 0.937 109.712 108.800 -0.041 0.000 2.189 321 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 321 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 321 G C 0.360 175.218 174.900 -0.070 0.000 0.975 321 G CA 0.903 45.980 45.100 -0.039 0.000 0.644 321 G HN 0.765 nan 8.290 nan 0.000 0.537 322 K N 0.097 120.430 120.400 -0.112 0.000 2.274 322 K HA 0.582 4.902 4.320 0.000 0.000 0.262 322 K C -0.113 176.294 176.600 -0.320 0.000 0.961 322 K CA -0.896 55.271 56.287 -0.200 0.000 0.833 322 K CB 1.200 33.605 32.500 -0.159 0.000 1.102 322 K HN 0.095 nan 8.250 nan 0.000 0.436 323 R N 2.126 122.271 120.500 -0.592 0.000 2.312 323 R HA 0.407 4.747 4.340 0.000 0.000 0.311 323 R C -0.196 175.529 176.300 -0.958 0.000 1.004 323 R CA -0.441 55.240 56.100 -0.698 0.000 0.902 323 R CB 0.810 30.727 30.300 -0.639 0.000 1.073 323 R HN 0.608 nan 8.270 nan 0.000 0.457 324 I N 1.148 121.411 120.570 -0.511 0.000 2.577 324 I HA 0.714 4.884 4.170 0.000 0.000 0.305 324 I C -0.739 175.236 176.117 -0.237 0.000 0.986 324 I CA -0.558 60.537 61.300 -0.342 0.000 1.189 324 I CB 1.415 39.286 38.000 -0.214 0.000 1.355 324 I HN 0.723 nan 8.210 nan 0.000 0.476 325 A N 7.276 130.051 122.820 -0.075 0.000 2.423 325 A HA 0.855 5.175 4.320 0.000 0.000 0.304 325 A C -0.943 176.616 177.584 -0.042 0.000 1.104 325 A CA -0.736 51.275 52.037 -0.043 0.000 0.757 325 A CB 1.773 20.856 19.000 0.138 0.000 1.313 325 A HN 0.794 nan 8.150 nan 0.000 0.423 326 R N 1.016 121.490 120.500 -0.043 0.000 2.629 326 R HA 0.470 4.810 4.340 0.000 0.000 0.266 326 R C -1.933 174.399 176.300 0.053 0.000 1.051 326 R CA -0.687 55.429 56.100 0.026 0.000 0.895 326 R CB 1.004 31.345 30.300 0.068 0.000 1.246 326 R HN 0.582 nan 8.270 nan 0.000 0.459 327 L N 2.613 123.876 121.223 0.067 0.000 2.468 327 L HA 0.424 4.764 4.340 0.000 0.000 0.254 327 L C 0.344 177.280 176.870 0.111 0.000 1.171 327 L CA -0.227 54.660 54.840 0.079 0.000 0.809 327 L CB 0.642 42.743 42.059 0.071 0.000 1.155 327 L HN 0.532 nan 8.230 nan 0.000 0.473 328 I N 2.339 122.983 120.570 0.123 0.000 2.750 328 I HA 0.285 4.455 4.170 0.000 0.000 0.279 328 I C -0.232 175.950 176.117 0.108 0.000 1.206 328 I CA -0.007 61.377 61.300 0.140 0.000 1.101 328 I CB -0.608 37.519 38.000 0.213 0.000 1.431 328 I HN 0.773 nan 8.210 nan 0.000 0.551 329 D N 3.511 123.962 120.400 0.086 0.000 5.524 329 D HA 0.066 4.706 4.640 0.000 0.000 0.350 329 D C 0.247 176.581 176.300 0.056 0.000 1.919 329 D CA 0.370 54.411 54.000 0.069 0.000 1.021 329 D CB 0.894 41.739 40.800 0.074 0.000 1.772 329 D HN 0.148 nan 8.370 nan 0.000 0.685 330 A N -0.811 122.041 122.820 0.054 0.000 1.902 330 A HA 0.223 4.543 4.320 0.000 0.000 0.171 330 A C -2.426 175.177 177.584 0.031 0.000 2.094 330 A CA 0.400 52.461 52.037 0.039 0.000 1.626 330 A CB -1.065 17.950 19.000 0.026 0.000 1.568 330 A HN 0.416 nan 8.150 nan 0.000 0.280 331 P HA 0.360 nan 4.420 nan 0.000 0.269 331 P C -0.746 176.600 177.300 0.076 0.000 1.263 331 P CA 1.268 64.362 63.100 -0.011 0.000 0.813 331 P CB -0.288 31.414 31.700 0.003 0.000 0.868 332 H N 0.747 119.832 119.070 0.024 0.000 4.628 332 H HA -0.137 4.419 4.556 0.000 0.000 0.289 332 H C 0.187 175.529 175.328 0.023 0.000 0.627 332 H CA -0.356 55.705 56.048 0.022 0.000 0.785 332 H CB -0.747 29.030 29.762 0.024 0.000 1.033 332 H HN 0.373 nan 8.280 nan 0.000 0.319 333 L N 0.435 121.752 121.223 0.157 0.000 0.595 333 L HA -0.185 4.155 4.340 0.000 0.000 0.356 333 L C -1.443 175.466 176.870 0.065 0.000 1.004 333 L CA 0.981 55.875 54.840 0.090 0.000 1.223 333 L CB -0.870 41.235 42.059 0.077 0.000 0.049 333 L HN 0.650 nan 8.230 nan 0.000 0.097 334 P HA 0.047 nan 4.420 nan 0.000 0.273 334 P C -0.723 176.601 177.300 0.040 0.000 1.252 334 P CA 0.096 63.219 63.100 0.038 0.000 0.809 334 P CB 0.421 32.140 31.700 0.032 0.000 1.017 335 E N -0.373 119.847 120.200 0.034 0.000 2.346 335 E HA 0.581 4.931 4.350 0.000 0.000 0.239 335 E C -0.055 176.565 176.600 0.033 0.000 0.943 335 E CA -0.559 55.863 56.400 0.036 0.000 0.751 335 E CB 1.014 30.734 29.700 0.033 0.000 1.241 335 E HN 0.685 nan 8.360 nan 0.000 0.423 336 G N 2.169 110.990 108.800 0.035 0.000 2.506 336 G HA2 0.238 4.198 3.960 0.000 0.000 0.292 336 G HA3 0.238 4.198 3.960 0.000 0.000 0.292 336 G C -1.229 173.690 174.900 0.032 0.000 1.425 336 G CA -0.757 44.361 45.100 0.031 0.000 0.788 336 G HN 0.255 nan 8.290 nan 0.000 0.490 337 E N -0.838 119.377 120.200 0.025 0.000 2.227 337 E HA 0.647 4.997 4.350 0.000 0.000 0.268 337 E C -0.318 176.295 176.600 0.022 0.000 0.990 337 E CA -0.778 55.633 56.400 0.018 0.000 0.856 337 E CB 2.222 31.924 29.700 0.004 0.000 1.159 337 E HN 0.738 nan 8.360 nan 0.000 0.401 338 A N 1.595 124.433 122.820 0.030 0.000 2.359 338 A HA 0.521 4.841 4.320 0.000 0.000 0.303 338 A C -0.860 176.767 177.584 0.072 0.000 1.066 338 A CA -0.614 51.462 52.037 0.065 0.000 0.730 338 A CB 1.108 20.167 19.000 0.098 0.000 1.211 338 A HN 0.320 nan 8.150 nan 0.000 0.439 339 V N 2.643 122.585 119.914 0.046 0.000 2.612 339 V HA 0.841 4.961 4.120 0.000 0.000 0.301 339 V C -0.254 175.891 176.094 0.085 0.000 1.046 339 V CA -0.164 62.109 62.300 -0.044 0.000 0.946 339 V CB 1.002 32.784 31.823 -0.068 0.000 1.003 339 V HN 1.079 nan 8.190 nan 0.000 0.459 340 F N 0.598 120.528 119.950 -0.034 0.000 3.052 340 F HA 0.875 5.402 4.527 0.000 0.000 0.323 340 F C -0.517 175.268 175.800 -0.026 0.000 1.178 340 F CA -0.796 57.187 58.000 -0.028 0.000 0.892 340 F CB 1.316 40.298 39.000 -0.030 0.000 1.416 340 F HN 0.506 nan 8.300 nan 0.000 0.488 341 S N 0.635 116.521 115.700 0.310 0.000 2.651 341 S HA 0.815 5.285 4.470 0.000 0.000 0.279 341 S C -1.539 173.205 174.600 0.241 0.000 1.148 341 S CA -0.919 57.370 58.200 0.149 0.000 0.837 341 S CB 1.973 65.205 63.200 0.054 0.000 1.138 341 S HN 0.760 nan 8.310 nan 0.000 0.478 342 I N 2.520 123.169 120.570 0.132 0.000 2.354 342 I HA 0.582 4.752 4.170 0.000 0.000 0.292 342 I C 0.427 176.578 176.117 0.057 0.000 0.989 342 I CA -0.165 61.201 61.300 0.110 0.000 1.188 342 I CB 0.556 38.608 38.000 0.087 0.000 1.342 342 I HN 1.110 nan 8.210 nan 0.000 0.457 343 T N 2.365 116.946 114.554 0.044 0.000 2.612 343 T HA 0.450 4.800 4.350 0.000 0.000 0.296 343 T C -0.401 174.306 174.700 0.011 0.000 1.148 343 T CA -0.887 61.226 62.100 0.022 0.000 1.077 343 T CB 1.170 70.052 68.868 0.023 0.000 1.591 343 T HN 0.318 nan 8.240 nan 0.000 0.479 344 E N 0.871 121.072 120.200 0.003 0.000 2.392 344 E HA 0.476 4.826 4.350 0.000 0.000 0.256 344 E C 0.106 176.707 176.600 0.001 0.000 1.145 344 E CA -0.338 56.059 56.400 -0.004 0.000 0.929 344 E CB 0.176 29.872 29.700 -0.007 0.000 0.998 344 E HN 0.797 nan 8.360 nan 0.000 0.442 345 K N -0.267 120.133 120.400 -0.000 0.000 3.553 345 K HA -0.260 4.060 4.320 0.000 0.000 0.303 345 K C 0.991 177.593 176.600 0.003 0.000 1.327 345 K CA 0.455 56.743 56.287 0.001 0.000 0.983 345 K CB -1.945 30.554 32.500 -0.001 0.000 1.275 345 K HN 0.869 nan 8.250 nan 0.000 0.453 346 G N 0.796 109.602 108.800 0.010 0.000 3.377 346 G HA2 -0.353 3.607 3.960 0.000 0.000 0.304 346 G HA3 -0.353 3.607 3.960 0.000 0.000 0.304 346 G C 0.116 175.028 174.900 0.021 0.000 1.366 346 G CA 0.400 45.511 45.100 0.019 0.000 1.020 346 G HN 0.209 nan 8.290 nan 0.000 0.621 347 I N 2.113 122.672 120.570 -0.019 0.000 2.437 347 I HA 0.665 4.835 4.170 0.000 0.000 0.298 347 I C 0.082 176.181 176.117 -0.031 0.000 0.984 347 I CA -0.474 60.801 61.300 -0.041 0.000 1.214 347 I CB 1.748 39.598 38.000 -0.250 0.000 1.365 347 I HN 0.690 nan 8.210 nan 0.000 0.469 348 E N 4.724 124.948 120.200 0.041 0.000 2.390 348 E HA 0.218 4.568 4.350 0.000 0.000 0.280 348 E C -1.731 174.928 176.600 0.098 0.000 0.992 348 E CA -0.596 55.828 56.400 0.039 0.000 0.790 348 E CB 2.326 32.044 29.700 0.030 0.000 1.248 348 E HN 0.448 nan 8.360 nan 0.000 0.447 349 D N 0.000 120.441 120.400 0.069 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.050 54.000 0.084 0.000 0.868 349 D CB 0.000 40.829 40.800 0.049 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683