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 3dba_1_A DATA FIRST_RESID 55 DATA SEQUENCE RLEECNILFE LLTEIQDEAG SMEKIVHKTL QRLSQLLAAD RCSMFICRSR DATA SEQUENCE NGIPEVATRL LNVTPTSKFE DNLVNPDKET VFPLDIGIAG WVAHTKKFFN DATA SEQUENCE IPDVKKNNHF SDYLDKKTGY TTVNMMAIPI TQGKEVLAVV MALNKLNASE DATA SEQUENCE FSKEDEEVFK KYLNFISLVL R 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 55 R HA 0.000 nan 4.340 nan 0.000 0.208 55 R C 0.000 176.275 176.300 -0.042 0.000 0.893 55 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 55 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 56 L N 1.801 123.007 121.223 -0.029 0.000 2.059 56 L HA -0.396 3.945 4.340 0.001 0.000 0.242 56 L C 1.993 178.856 176.870 -0.012 0.000 1.107 56 L CA 2.593 57.419 54.840 -0.022 0.000 0.836 56 L CB 0.069 42.119 42.059 -0.014 0.000 0.933 56 L HN 0.564 nan 8.230 nan 0.000 0.446 57 E N -0.565 119.640 120.200 0.009 0.000 2.401 57 E HA -0.293 4.058 4.350 0.001 0.000 0.199 57 E C 1.823 178.457 176.600 0.057 0.000 1.023 57 E CA 1.496 57.916 56.400 0.034 0.000 0.859 57 E CB -0.523 29.206 29.700 0.049 0.000 0.780 57 E HN 0.791 nan 8.360 nan 0.000 0.523 58 E N 0.619 120.831 120.200 0.020 0.000 2.076 58 E HA -0.097 4.253 4.350 0.001 0.000 0.190 58 E C 1.869 178.440 176.600 -0.048 0.000 0.979 58 E CA 1.080 57.470 56.400 -0.017 0.000 0.807 58 E CB 0.044 29.622 29.700 -0.204 0.000 0.761 58 E HN 0.284 nan 8.360 nan 0.000 0.454 59 C N 1.606 120.875 119.300 -0.052 0.000 2.413 59 C HA -0.078 4.383 4.460 0.001 0.000 0.276 59 C C 2.376 177.372 174.990 0.011 0.000 1.248 59 C CA 0.617 59.610 59.018 -0.043 0.000 1.742 59 C CB -1.256 26.453 27.740 -0.052 0.000 2.017 59 C HN 0.503 nan 8.230 nan 0.000 0.481 60 N N 1.123 119.834 118.700 0.019 0.000 2.135 60 N HA 0.018 4.759 4.740 0.001 0.000 0.186 60 N C 1.612 177.178 175.510 0.094 0.000 1.027 60 N CA 1.143 54.227 53.050 0.056 0.000 0.849 60 N CB -0.459 38.047 38.487 0.033 0.000 1.002 60 N HN 0.483 nan 8.380 nan 0.000 0.425 61 I N 1.285 121.898 120.570 0.073 0.000 2.163 61 I HA -0.252 3.919 4.170 0.001 0.000 0.243 61 I C 2.136 178.281 176.117 0.048 0.000 1.085 61 I CA 0.980 62.325 61.300 0.074 0.000 1.347 61 I CB -0.226 37.840 38.000 0.110 0.000 1.044 61 I HN 0.060 nan 8.210 nan 0.000 0.408 62 L N -0.579 120.642 121.223 -0.004 0.000 2.027 62 L HA -0.236 4.105 4.340 0.001 0.000 0.206 62 L C 2.599 179.450 176.870 -0.032 0.000 1.074 62 L CA 1.437 56.192 54.840 -0.142 0.000 0.745 62 L CB -0.691 41.107 42.059 -0.436 0.000 0.898 62 L HN 0.193 nan 8.230 nan 0.000 0.433 63 F N 0.971 120.870 119.950 -0.084 0.000 2.095 63 F HA -0.255 4.273 4.527 0.002 0.000 0.298 63 F C 2.717 178.511 175.800 -0.011 0.000 1.104 63 F CA 1.831 59.810 58.000 -0.036 0.000 1.232 63 F CB -0.118 38.865 39.000 -0.029 0.000 0.987 63 F HN 0.062 nan 8.300 nan 0.000 0.475 64 E N 0.998 121.280 120.200 0.137 0.000 2.047 64 E HA -0.239 4.111 4.350 0.001 0.000 0.191 64 E C 2.448 179.025 176.600 -0.039 0.000 0.987 64 E CA 1.388 57.822 56.400 0.056 0.000 0.799 64 E CB -0.811 28.954 29.700 0.109 0.000 0.752 64 E HN 0.609 nan 8.360 nan 0.000 0.449 65 L N 0.768 121.984 121.223 -0.011 0.000 2.034 65 L HA -0.249 4.091 4.340 0.001 0.000 0.217 65 L C 2.457 179.304 176.870 -0.039 0.000 1.077 65 L CA 1.638 56.474 54.840 -0.007 0.000 0.769 65 L CB -0.326 41.747 42.059 0.023 0.000 0.890 65 L HN 0.172 nan 8.230 nan 0.000 0.435 66 L N -0.378 120.788 121.223 -0.094 0.000 2.376 66 L HA -0.098 4.243 4.340 0.001 0.000 0.219 66 L C 2.395 179.152 176.870 -0.187 0.000 1.133 66 L CA 1.212 55.982 54.840 -0.117 0.000 0.816 66 L CB -0.727 41.254 42.059 -0.130 0.000 0.933 66 L HN 0.537 nan 8.230 nan 0.000 0.449 67 T N -4.569 109.841 114.554 -0.240 0.000 3.113 67 T HA -0.019 4.331 4.350 0.001 0.000 0.256 67 T C 1.255 175.896 174.700 -0.098 0.000 1.131 67 T CA 0.301 62.283 62.100 -0.197 0.000 1.074 67 T CB -0.011 68.732 68.868 -0.209 0.000 0.944 67 T HN 0.349 nan 8.240 nan 0.000 0.516 68 E N 0.458 120.615 120.200 -0.071 0.000 2.474 68 E HA 0.209 4.560 4.350 0.001 0.000 0.195 68 E C -0.310 176.263 176.600 -0.044 0.000 1.039 68 E CA -0.212 56.164 56.400 -0.039 0.000 0.881 68 E CB 0.348 30.040 29.700 -0.015 0.000 0.970 68 E HN 0.460 nan 8.360 nan 0.000 0.486 69 I N 2.799 123.334 120.570 -0.059 0.000 2.306 69 I HA 0.099 4.270 4.170 0.001 0.000 0.288 69 I C 0.336 176.409 176.117 -0.074 0.000 1.036 69 I CA -0.510 60.747 61.300 -0.072 0.000 1.221 69 I CB 0.773 38.732 38.000 -0.067 0.000 1.385 69 I HN -0.068 nan 8.210 nan 0.000 0.472 70 Q N 3.480 123.233 119.800 -0.079 0.000 2.300 70 Q HA -0.045 4.296 4.340 0.001 0.000 0.280 70 Q C 0.072 176.032 176.000 -0.066 0.000 1.033 70 Q CA -0.019 55.745 55.803 -0.065 0.000 0.903 70 Q CB 0.740 29.441 28.738 -0.062 0.000 1.195 70 Q HN 0.398 nan 8.270 nan 0.000 0.386 71 D N 2.890 123.260 120.400 -0.050 0.000 2.483 71 D HA -0.084 4.557 4.640 0.001 0.000 0.261 71 D C 0.231 176.506 176.300 -0.042 0.000 1.318 71 D CA 0.856 54.831 54.000 -0.042 0.000 1.201 71 D CB 0.106 40.887 40.800 -0.032 0.000 1.127 71 D HN 0.491 nan 8.370 nan 0.000 0.519 72 E N 0.823 120.992 120.200 -0.051 0.000 3.678 72 E HA 0.234 4.585 4.350 0.001 0.000 0.251 72 E C 0.747 177.319 176.600 -0.047 0.000 1.255 72 E CA -0.217 56.154 56.400 -0.048 0.000 1.648 72 E CB -0.339 29.326 29.700 -0.059 0.000 2.201 72 E HN 0.272 nan 8.360 nan 0.000 0.751 73 A N 0.366 123.146 122.820 -0.066 0.000 3.656 73 A HA 0.463 4.784 4.320 0.001 0.000 0.151 73 A C 1.449 179.013 177.584 -0.034 0.000 1.657 73 A CA 1.117 53.124 52.037 -0.050 0.000 1.148 73 A CB -1.183 17.773 19.000 -0.074 0.000 1.569 73 A HN 0.694 nan 8.150 nan 0.000 0.709 74 G N -1.874 106.911 108.800 -0.025 0.000 2.184 74 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 74 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 74 G C 1.242 176.088 174.900 -0.090 0.000 0.975 74 G CA 1.572 46.660 45.100 -0.021 0.000 0.642 74 G HN 1.750 nan 8.290 nan 0.000 0.536 75 S N -0.427 115.213 115.700 -0.101 0.000 2.447 75 S HA 0.083 4.554 4.470 0.001 0.000 0.233 75 S C 2.279 176.823 174.600 -0.094 0.000 1.006 75 S CA 1.507 59.628 58.200 -0.132 0.000 0.957 75 S CB -0.231 62.911 63.200 -0.096 0.000 0.773 75 S HN 0.331 nan 8.310 nan 0.000 0.507 76 M N 1.451 121.018 119.600 -0.054 0.000 2.296 76 M HA 0.043 4.523 4.480 0.001 0.000 0.265 76 M C 1.993 178.290 176.300 -0.005 0.000 1.064 76 M CA 1.257 56.535 55.300 -0.036 0.000 1.109 76 M CB -0.997 31.585 32.600 -0.030 0.000 1.396 76 M HN 0.518 nan 8.290 nan 0.000 0.430 77 E N -0.105 120.112 120.200 0.028 0.000 2.250 77 E HA -0.068 4.283 4.350 0.001 0.000 0.192 77 E C 1.883 178.581 176.600 0.165 0.000 0.986 77 E CA 0.393 56.878 56.400 0.142 0.000 0.849 77 E CB 0.175 30.023 29.700 0.247 0.000 0.797 77 E HN 0.478 nan 8.360 nan 0.000 0.482 78 K N 0.660 120.953 120.400 -0.178 0.000 2.209 78 K HA -0.076 4.245 4.320 0.001 0.000 0.204 78 K C 2.008 178.596 176.600 -0.020 0.000 1.048 78 K CA 0.772 56.834 56.287 -0.373 0.000 0.940 78 K CB 0.048 32.169 32.500 -0.632 0.000 0.729 78 K HN 0.126 nan 8.250 nan 0.000 0.451 79 I N 0.311 120.884 120.570 0.005 0.000 2.202 79 I HA -0.256 3.915 4.170 0.001 0.000 0.242 79 I C 2.121 178.315 176.117 0.129 0.000 1.091 79 I CA 0.981 62.322 61.300 0.069 0.000 1.368 79 I CB -0.161 37.857 38.000 0.029 0.000 1.058 79 I HN -0.071 nan 8.210 nan 0.000 0.410 80 V N 0.543 120.525 119.914 0.114 0.000 2.295 80 V HA -0.352 3.769 4.120 0.001 0.000 0.246 80 V C 2.490 178.700 176.094 0.193 0.000 1.049 80 V CA 2.160 64.538 62.300 0.131 0.000 1.024 80 V CB -1.050 30.837 31.823 0.108 0.000 0.648 80 V HN 0.521 nan 8.190 nan 0.000 0.447 81 H N 0.698 119.868 119.070 0.166 0.000 2.289 81 H HA -0.274 4.282 4.556 0.001 0.000 0.294 81 H C 2.478 177.890 175.328 0.140 0.000 1.095 81 H CA 2.637 58.802 56.048 0.196 0.000 1.256 81 H CB 0.107 30.096 29.762 0.378 0.000 1.359 81 H HN 0.352 nan 8.280 nan 0.000 0.487 82 K N -0.372 120.126 120.400 0.164 0.000 2.057 82 K HA -0.090 4.230 4.320 0.001 0.000 0.206 82 K C 2.333 178.952 176.600 0.031 0.000 1.050 82 K CA 1.711 58.038 56.287 0.067 0.000 0.935 82 K CB -0.005 32.559 32.500 0.107 0.000 0.715 82 K HN 0.234 nan 8.250 nan 0.000 0.439 83 T N 1.604 116.221 114.554 0.104 0.000 2.665 83 T HA -0.180 4.171 4.350 0.001 0.000 0.268 83 T C 1.678 176.391 174.700 0.020 0.000 1.035 83 T CA 1.594 63.764 62.100 0.117 0.000 1.151 83 T CB -0.232 68.797 68.868 0.268 0.000 0.862 83 T HN 0.150 nan 8.240 nan 0.000 0.438 84 L N 0.704 121.938 121.223 0.018 0.000 2.046 84 L HA -0.163 4.178 4.340 0.001 0.000 0.208 84 L C 2.966 179.800 176.870 -0.060 0.000 1.077 84 L CA 1.396 56.235 54.840 -0.001 0.000 0.747 84 L CB -0.663 41.407 42.059 0.019 0.000 0.896 84 L HN 0.344 nan 8.230 nan 0.000 0.432 85 Q N -0.470 119.248 119.800 -0.137 0.000 2.135 85 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 85 Q C 2.370 178.324 176.000 -0.078 0.000 0.981 85 Q CA 1.227 56.954 55.803 -0.127 0.000 0.856 85 Q CB -0.104 28.542 28.738 -0.153 0.000 0.902 85 Q HN 0.391 nan 8.270 nan 0.000 0.425 86 R N 0.446 120.891 120.500 -0.091 0.000 2.090 86 R HA 0.006 4.346 4.340 0.001 0.000 0.228 86 R C 2.236 178.424 176.300 -0.186 0.000 1.110 86 R CA 0.649 56.670 56.100 -0.130 0.000 0.973 86 R CB -0.697 29.506 30.300 -0.162 0.000 0.869 86 R HN 0.317 nan 8.270 nan 0.000 0.440 87 L N 0.692 121.805 121.223 -0.185 0.000 2.046 87 L HA -0.200 4.141 4.340 0.001 0.000 0.208 87 L C 2.585 179.455 176.870 0.000 0.000 1.077 87 L CA 1.518 56.287 54.840 -0.119 0.000 0.747 87 L CB -0.432 41.639 42.059 0.020 0.000 0.896 87 L HN 0.228 nan 8.230 nan 0.000 0.432 88 S N -0.489 115.219 115.700 0.014 0.000 2.365 88 S HA -0.305 4.166 4.470 0.001 0.000 0.225 88 S C 1.876 176.499 174.600 0.039 0.000 1.039 88 S CA 1.880 60.108 58.200 0.047 0.000 1.033 88 S CB -0.132 63.085 63.200 0.027 0.000 0.887 88 S HN 0.491 nan 8.310 nan 0.000 0.447 89 Q N 0.250 120.051 119.800 0.002 0.000 2.050 89 Q HA -0.008 4.333 4.340 0.001 0.000 0.202 89 Q C 2.403 178.410 176.000 0.012 0.000 0.980 89 Q CA 1.787 57.592 55.803 0.003 0.000 0.840 89 Q CB -0.341 28.387 28.738 -0.016 0.000 0.898 89 Q HN 0.531 nan 8.270 nan 0.000 0.424 90 L N 0.071 121.288 121.223 -0.009 0.000 2.093 90 L HA -0.148 4.193 4.340 0.001 0.000 0.208 90 L C 1.922 178.834 176.870 0.070 0.000 1.085 90 L CA 0.840 55.688 54.840 0.013 0.000 0.755 90 L CB -0.154 41.883 42.059 -0.038 0.000 0.904 90 L HN 0.227 nan 8.230 nan 0.000 0.435 91 L N -0.460 120.827 121.223 0.105 0.000 2.592 91 L HA 0.255 4.596 4.340 0.001 0.000 0.227 91 L C 1.253 178.216 176.870 0.156 0.000 1.127 91 L CA 0.045 54.997 54.840 0.186 0.000 0.884 91 L CB -0.256 41.975 42.059 0.286 0.000 1.065 91 L HN 0.234 nan 8.230 nan 0.000 0.457 92 A N 1.003 123.878 122.820 0.093 0.000 2.640 92 A HA -0.131 4.190 4.320 0.001 0.000 0.300 92 A C 0.649 178.281 177.584 0.079 0.000 1.499 92 A CA 0.596 52.666 52.037 0.055 0.000 0.759 92 A CB -1.844 17.161 19.000 0.008 0.000 1.048 92 A HN 0.447 nan 8.150 nan 0.000 0.450 93 A N -0.384 122.538 122.820 0.170 0.000 2.309 93 A HA 0.565 4.886 4.320 0.001 0.000 0.298 93 A C 0.895 178.574 177.584 0.158 0.000 1.165 93 A CA 0.468 52.661 52.037 0.261 0.000 0.821 93 A CB 0.428 19.634 19.000 0.344 0.000 1.102 93 A HN 0.747 nan 8.150 nan 0.000 0.500 94 D N 0.984 121.481 120.400 0.163 0.000 2.144 94 D HA -0.098 4.542 4.640 0.001 0.000 0.199 94 D C 0.808 177.166 176.300 0.097 0.000 0.984 94 D CA 1.843 55.919 54.000 0.128 0.000 0.834 94 D CB 0.175 41.083 40.800 0.181 0.000 0.955 94 D HN 0.724 nan 8.370 nan 0.000 0.465 95 R N -2.271 118.295 120.500 0.110 0.000 2.712 95 R HA 0.545 4.886 4.340 0.001 0.000 0.272 95 R C -1.532 174.816 176.300 0.081 0.000 1.032 95 R CA -0.898 55.235 56.100 0.055 0.000 0.874 95 R CB 0.542 30.825 30.300 -0.029 0.000 1.256 95 R HN 0.023 nan 8.270 nan 0.000 0.468 96 C N 0.602 119.941 119.300 0.066 0.000 2.667 96 C HA 0.893 5.354 4.460 0.001 0.000 0.323 96 C C -0.137 174.914 174.990 0.101 0.000 1.214 96 C CA -0.394 58.684 59.018 0.100 0.000 1.721 96 C CB 1.756 29.569 27.740 0.121 0.000 2.275 96 C HN 0.940 nan 8.230 nan 0.000 0.491 97 S N 0.963 116.755 115.700 0.155 0.000 2.618 97 S HA 0.832 5.303 4.470 0.001 0.000 0.277 97 S C -1.113 173.626 174.600 0.232 0.000 1.138 97 S CA -0.646 57.658 58.200 0.173 0.000 0.844 97 S CB 1.639 64.972 63.200 0.221 0.000 1.127 97 S HN 0.900 nan 8.310 nan 0.000 0.474 98 M N 1.803 121.526 119.600 0.204 0.000 2.393 98 M HA 0.666 5.146 4.480 0.001 0.000 0.299 98 M C -2.329 174.114 176.300 0.238 0.000 1.103 98 M CA -0.614 54.837 55.300 0.252 0.000 0.910 98 M CB 1.373 34.072 32.600 0.163 0.000 1.659 98 M HN 0.710 nan 8.290 nan 0.000 0.445 99 F N 4.647 124.642 119.950 0.076 0.000 2.427 99 F HA 0.526 5.054 4.527 0.002 0.000 0.346 99 F C 0.070 175.911 175.800 0.067 0.000 1.120 99 F CA -0.780 57.268 58.000 0.079 0.000 1.033 99 F CB 1.272 40.321 39.000 0.082 0.000 1.126 99 F HN 0.464 nan 8.300 nan 0.000 0.462 100 I N 2.937 123.618 120.570 0.184 0.000 2.720 100 I HA 0.231 4.402 4.170 0.001 0.000 0.287 100 I C -0.694 175.513 176.117 0.151 0.000 1.090 100 I CA -0.124 61.255 61.300 0.131 0.000 1.384 100 I CB 0.828 38.873 38.000 0.075 0.000 1.420 100 I HN 0.668 nan 8.210 nan 0.000 0.575 101 C N 8.207 127.573 119.300 0.110 0.000 2.340 101 C HA 0.671 5.132 4.460 0.001 0.000 0.323 101 C C -0.079 174.950 174.990 0.065 0.000 1.260 101 C CA -0.454 58.621 59.018 0.096 0.000 1.464 101 C CB 0.182 27.970 27.740 0.081 0.000 2.156 101 C HN 0.971 nan 8.230 nan 0.000 0.476 102 R N 3.592 124.128 120.500 0.060 0.000 2.885 102 R HA 0.904 5.245 4.340 0.001 0.000 0.260 102 R C -1.079 175.244 176.300 0.038 0.000 1.107 102 R CA -0.368 55.757 56.100 0.042 0.000 0.978 102 R CB 1.527 31.849 30.300 0.036 0.000 1.227 102 R HN 0.734 nan 8.270 nan 0.000 0.473 103 S N -0.157 115.559 115.700 0.028 0.000 2.627 103 S HA 0.638 5.108 4.470 0.001 0.000 0.283 103 S C -0.920 173.690 174.600 0.017 0.000 1.127 103 S CA -1.166 57.048 58.200 0.024 0.000 0.863 103 S CB 2.174 65.387 63.200 0.022 0.000 1.121 103 S HN 0.677 nan 8.310 nan 0.000 0.479 104 R N 1.329 121.838 120.500 0.015 0.000 2.545 104 R HA 0.431 4.771 4.340 0.001 0.000 0.289 104 R C -0.803 175.502 176.300 0.008 0.000 1.327 104 R CA -0.531 55.575 56.100 0.009 0.000 1.040 104 R CB 0.465 30.769 30.300 0.007 0.000 1.176 104 R HN 0.968 nan 8.270 nan 0.000 0.518 105 N N 1.326 120.031 118.700 0.008 0.000 2.780 105 N HA -0.207 4.534 4.740 0.001 0.000 0.248 105 N C 0.718 176.234 175.510 0.009 0.000 1.102 105 N CA 1.382 54.437 53.050 0.007 0.000 0.697 105 N CB -0.745 37.745 38.487 0.005 0.000 1.028 105 N HN 1.076 nan 8.380 nan 0.000 0.554 106 G N -1.370 107.437 108.800 0.011 0.000 2.199 106 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 106 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 106 G C 0.195 175.106 174.900 0.017 0.000 0.982 106 G CA 0.272 45.380 45.100 0.013 0.000 0.632 106 G HN 0.496 nan 8.290 nan 0.000 0.529 107 I N 3.829 124.409 120.570 0.017 0.000 2.281 107 I HA 0.290 4.460 4.170 0.001 0.000 0.293 107 I C -1.520 174.613 176.117 0.026 0.000 1.085 107 I CA -2.121 59.191 61.300 0.020 0.000 1.257 107 I CB 1.079 39.087 38.000 0.015 0.000 1.430 107 I HN -0.039 nan 8.210 nan 0.000 0.489 108 P HA 0.210 nan 4.420 nan 0.000 0.274 108 P C -0.955 176.375 177.300 0.051 0.000 1.246 108 P CA -0.180 62.946 63.100 0.042 0.000 0.795 108 P CB 1.029 32.758 31.700 0.047 0.000 1.006 109 E N -1.197 119.042 120.200 0.065 0.000 2.423 109 E HA 0.555 4.906 4.350 0.001 0.000 0.280 109 E C -1.838 174.837 176.600 0.125 0.000 1.030 109 E CA -1.138 55.317 56.400 0.091 0.000 0.812 109 E CB 1.465 31.207 29.700 0.070 0.000 1.313 109 E HN 0.085 nan 8.360 nan 0.000 0.456 110 V N 0.271 120.303 119.914 0.197 0.000 2.588 110 V HA 0.797 4.918 4.120 0.001 0.000 0.304 110 V C -1.016 175.315 176.094 0.395 0.000 1.042 110 V CA -0.092 62.376 62.300 0.280 0.000 0.877 110 V CB 1.444 33.420 31.823 0.255 0.000 0.996 110 V HN 0.880 nan 8.190 nan 0.000 0.425 111 A N 3.097 126.114 122.820 0.328 0.000 2.475 111 A HA 0.819 5.139 4.320 0.001 0.000 0.301 111 A C -0.042 177.518 177.584 -0.039 0.000 1.059 111 A CA -0.329 51.814 52.037 0.177 0.000 0.710 111 A CB 1.693 20.735 19.000 0.071 0.000 1.288 111 A HN 0.983 nan 8.150 nan 0.000 0.408 112 T N -0.611 113.803 114.554 -0.232 0.000 2.940 112 T HA 0.435 4.786 4.350 0.001 0.000 0.309 112 T C 0.549 175.104 174.700 -0.242 0.000 1.056 112 T CA 0.414 62.225 62.100 -0.482 0.000 1.137 112 T CB 1.221 69.884 68.868 -0.341 0.000 0.976 112 T HN 0.939 nan 8.240 nan 0.000 0.547 113 R N 1.836 122.195 120.500 -0.235 0.000 3.969 113 R HA 0.411 4.752 4.340 0.001 0.000 0.120 113 R C -0.704 175.523 176.300 -0.123 0.000 0.681 113 R CA -0.032 55.995 56.100 -0.122 0.000 1.259 113 R CB 0.304 30.575 30.300 -0.049 0.000 1.619 113 R HN 0.661 nan 8.270 nan 0.000 0.452 114 L N 3.123 124.291 121.223 -0.092 0.000 2.343 114 L HA 0.551 4.891 4.340 0.001 0.000 0.278 114 L C -1.179 175.664 176.870 -0.045 0.000 0.996 114 L CA -0.745 54.060 54.840 -0.058 0.000 0.831 114 L CB 1.990 44.080 42.059 0.051 0.000 1.232 114 L HN 0.123 nan 8.230 nan 0.000 0.413 115 L N 3.460 124.645 121.223 -0.064 0.000 2.333 115 L HA 0.574 4.915 4.340 0.001 0.000 0.269 115 L C -0.016 176.834 176.870 -0.035 0.000 1.010 115 L CA -0.913 53.898 54.840 -0.049 0.000 0.818 115 L CB 1.578 43.590 42.059 -0.078 0.000 1.306 115 L HN 0.599 nan 8.230 nan 0.000 0.430 116 N N -0.276 118.392 118.700 -0.054 0.000 2.758 116 N HA -0.132 4.609 4.740 0.001 0.000 0.248 116 N C -0.709 174.796 175.510 -0.008 0.000 1.076 116 N CA 0.345 53.351 53.050 -0.073 0.000 0.696 116 N CB -1.610 36.820 38.487 -0.095 0.000 0.979 116 N HN 0.272 nan 8.380 nan 0.000 0.550 117 V N -0.103 119.818 119.914 0.013 0.000 2.583 117 V HA 0.612 4.733 4.120 0.001 0.000 0.287 117 V C 1.056 177.135 176.094 -0.025 0.000 1.051 117 V CA 0.252 62.552 62.300 -0.001 0.000 1.010 117 V CB 1.854 33.654 31.823 -0.037 0.000 0.988 117 V HN 0.347 nan 8.190 nan 0.000 0.478 118 T N 4.986 119.514 114.554 -0.043 0.000 2.830 118 T HA 0.333 4.684 4.350 0.001 0.000 0.322 118 T C -2.420 172.268 174.700 -0.020 0.000 1.501 118 T CA -0.567 61.526 62.100 -0.012 0.000 1.036 118 T CB 2.236 71.110 68.868 0.010 0.000 1.379 118 T HN 0.375 nan 8.240 nan 0.000 0.493 119 P HA 0.016 nan 4.420 nan 0.000 0.225 119 P C 0.975 178.286 177.300 0.018 0.000 1.148 119 P CA 0.888 63.986 63.100 -0.003 0.000 0.779 119 P CB 0.037 31.739 31.700 0.003 0.000 0.780 120 T N -5.643 108.928 114.554 0.029 0.000 3.266 120 T HA 0.295 4.646 4.350 0.001 0.000 0.278 120 T C 0.310 175.046 174.700 0.059 0.000 1.010 120 T CA -0.441 61.684 62.100 0.042 0.000 0.909 120 T CB -0.550 68.337 68.868 0.032 0.000 1.122 120 T HN -0.146 nan 8.240 nan 0.000 0.536 121 S N 1.014 116.763 115.700 0.083 0.000 2.565 121 S HA 0.531 5.002 4.470 0.001 0.000 0.290 121 S C -0.346 174.374 174.600 0.200 0.000 1.150 121 S CA -0.776 57.495 58.200 0.118 0.000 1.058 121 S CB 0.711 63.983 63.200 0.120 0.000 1.032 121 S HN 0.470 nan 8.310 nan 0.000 0.510 122 K N 2.960 123.446 120.400 0.142 0.000 2.143 122 K HA 0.244 4.564 4.320 0.001 0.000 0.272 122 K C 0.380 177.010 176.600 0.050 0.000 1.001 122 K CA -0.433 55.927 56.287 0.121 0.000 0.915 122 K CB 0.779 33.317 32.500 0.063 0.000 1.047 122 K HN 0.687 nan 8.250 nan 0.000 0.458 123 F N 2.789 122.603 119.950 -0.228 0.000 2.102 123 F HA -0.172 4.355 4.527 0.000 0.000 0.298 123 F C 1.790 177.430 175.800 -0.268 0.000 1.105 123 F CA 1.689 59.344 58.000 -0.574 0.000 1.239 123 F CB 0.286 38.969 39.000 -0.529 0.000 0.991 123 F HN 0.584 nan 8.300 nan 0.000 0.474 124 E N 0.314 120.482 120.200 -0.054 0.000 2.268 124 E HA -0.168 4.183 4.350 0.001 0.000 0.195 124 E C 1.657 178.164 176.600 -0.155 0.000 0.995 124 E CA 1.096 57.429 56.400 -0.112 0.000 0.836 124 E CB -0.431 29.285 29.700 0.026 0.000 0.763 124 E HN 0.550 nan 8.360 nan 0.000 0.491 125 D N 0.060 120.390 120.400 -0.118 0.000 2.213 125 D HA -0.026 4.614 4.640 0.001 0.000 0.205 125 D C 1.383 177.605 176.300 -0.130 0.000 0.961 125 D CA 0.562 54.507 54.000 -0.092 0.000 0.853 125 D CB -0.241 40.538 40.800 -0.035 0.000 0.967 125 D HN 0.273 nan 8.370 nan 0.000 0.496 126 N N -0.104 118.481 118.700 -0.192 0.000 2.333 126 N HA -0.009 4.732 4.740 0.001 0.000 0.178 126 N C 0.439 175.775 175.510 -0.289 0.000 1.018 126 N CA -0.294 52.652 53.050 -0.174 0.000 0.882 126 N CB 0.410 38.873 38.487 -0.039 0.000 0.984 126 N HN 0.011 nan 8.380 nan 0.000 0.434 127 L N 2.428 123.341 121.223 -0.518 0.000 2.534 127 L HA 0.064 4.404 4.340 0.001 0.000 0.271 127 L C -0.297 176.417 176.870 -0.260 0.000 1.178 127 L CA 0.268 54.813 54.840 -0.492 0.000 0.907 127 L CB 0.553 42.201 42.059 -0.685 0.000 1.164 127 L HN -0.193 nan 8.230 nan 0.000 0.482 128 V N 6.225 126.024 119.914 -0.190 0.000 2.572 128 V HA 0.061 4.182 4.120 0.001 0.000 0.291 128 V C 0.690 176.721 176.094 -0.106 0.000 1.039 128 V CA -0.464 61.756 62.300 -0.133 0.000 1.055 128 V CB 0.867 32.615 31.823 -0.125 0.000 0.969 128 V HN 0.869 nan 8.190 nan 0.000 0.482 129 N N 7.430 126.080 118.700 -0.083 0.000 2.431 129 N HA 0.089 4.829 4.740 0.001 0.000 0.265 129 N C -1.611 173.870 175.510 -0.048 0.000 1.184 129 N CA -1.288 51.725 53.050 -0.061 0.000 0.943 129 N CB 1.717 40.175 38.487 -0.049 0.000 1.080 129 N HN 0.299 nan 8.380 nan 0.000 0.477 130 P HA -0.176 nan 4.420 nan 0.000 0.218 130 P C 0.510 177.793 177.300 -0.028 0.000 1.152 130 P CA 1.301 64.383 63.100 -0.031 0.000 0.857 130 P CB 0.323 32.011 31.700 -0.021 0.000 0.787 131 D N -0.470 119.914 120.400 -0.026 0.000 2.144 131 D HA -0.115 4.526 4.640 0.001 0.000 0.199 131 D C 0.982 177.267 176.300 -0.026 0.000 0.984 131 D CA 1.222 55.208 54.000 -0.023 0.000 0.834 131 D CB -0.294 40.494 40.800 -0.020 0.000 0.955 131 D HN 0.321 nan 8.370 nan 0.000 0.465 132 K N 1.339 121.721 120.400 -0.030 0.000 2.814 132 K HA 0.105 4.426 4.320 0.001 0.000 0.213 132 K C -0.042 176.538 176.600 -0.033 0.000 1.113 132 K CA -0.164 56.107 56.287 -0.028 0.000 1.145 132 K CB 0.473 32.957 32.500 -0.026 0.000 0.948 132 K HN 0.300 nan 8.250 nan 0.000 0.464 133 E N 0.619 120.795 120.200 -0.040 0.000 2.174 133 E HA 0.159 4.510 4.350 0.001 0.000 0.282 133 E C -0.897 175.670 176.600 -0.054 0.000 0.992 133 E CA -0.598 55.772 56.400 -0.050 0.000 0.803 133 E CB 1.051 30.720 29.700 -0.052 0.000 1.090 133 E HN -0.167 nan 8.360 nan 0.000 0.396 134 T N 3.300 117.824 114.554 -0.050 0.000 2.737 134 T HA 0.205 4.556 4.350 0.001 0.000 0.296 134 T C -0.037 174.574 174.700 -0.148 0.000 0.922 134 T CA -0.496 61.544 62.100 -0.101 0.000 1.079 134 T CB 0.648 69.518 68.868 0.003 0.000 0.892 134 T HN 0.330 nan 8.240 nan 0.000 0.514 135 V N 4.722 124.480 119.914 -0.260 0.000 2.472 135 V HA 0.569 4.690 4.120 0.001 0.000 0.290 135 V C -0.481 175.377 176.094 -0.393 0.000 1.037 135 V CA -0.797 61.404 62.300 -0.165 0.000 0.908 135 V CB 0.959 32.724 31.823 -0.098 0.000 0.985 135 V HN 0.733 nan 8.190 nan 0.000 0.454 136 F N 4.911 124.883 119.950 0.037 0.000 2.532 136 F HA 0.617 5.145 4.527 0.001 0.000 0.321 136 F C -2.135 173.670 175.800 0.010 0.000 1.089 136 F CA -2.413 55.593 58.000 0.010 0.000 0.926 136 F CB 2.269 41.300 39.000 0.051 0.000 1.168 136 F HN 0.309 nan 8.300 nan 0.000 0.459 137 P HA 0.173 nan 4.420 nan 0.000 0.276 137 P C 0.518 177.891 177.300 0.121 0.000 1.244 137 P CA -0.300 62.861 63.100 0.102 0.000 0.801 137 P CB 1.280 33.011 31.700 0.051 0.000 1.006 138 L N 0.757 122.025 121.223 0.074 0.000 2.465 138 L HA -0.079 4.261 4.340 0.001 0.000 0.224 138 L C 1.573 178.475 176.870 0.052 0.000 1.145 138 L CA 1.274 56.148 54.840 0.056 0.000 0.834 138 L CB -0.797 41.284 42.059 0.038 0.000 0.944 138 L HN 0.502 nan 8.230 nan 0.000 0.451 139 D N 0.059 120.486 120.400 0.045 0.000 2.319 139 D HA 0.037 4.678 4.640 0.001 0.000 0.230 139 D C 0.520 176.870 176.300 0.083 0.000 1.094 139 D CA 0.145 54.189 54.000 0.074 0.000 0.856 139 D CB 0.268 41.087 40.800 0.032 0.000 0.915 139 D HN 0.256 nan 8.370 nan 0.000 0.517 140 I N 0.359 120.982 120.570 0.088 0.000 2.478 140 I HA 0.495 4.666 4.170 0.001 0.000 0.287 140 I C 0.241 176.347 176.117 -0.018 0.000 1.042 140 I CA -0.321 61.026 61.300 0.078 0.000 1.067 140 I CB 1.872 39.972 38.000 0.166 0.000 1.233 140 I HN 0.141 nan 8.210 nan 0.000 0.431 141 G N 5.005 113.744 108.800 -0.102 0.000 2.650 141 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 141 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 141 G C 0.208 175.011 174.900 -0.162 0.000 1.205 141 G CA -0.732 44.212 45.100 -0.260 0.000 0.781 141 G HN 0.594 nan 8.290 nan 0.000 0.648 142 I N 1.191 121.669 120.570 -0.153 0.000 2.286 142 I HA -0.168 4.003 4.170 0.001 0.000 0.248 142 I C 3.106 179.095 176.117 -0.213 0.000 1.115 142 I CA 1.946 63.156 61.300 -0.152 0.000 1.392 142 I CB -0.652 37.281 38.000 -0.112 0.000 1.065 142 I HN 0.779 nan 8.210 nan 0.000 0.418 143 A N 1.321 123.925 122.820 -0.361 0.000 1.865 143 A HA -0.147 4.173 4.320 0.001 0.000 0.217 143 A C 2.471 179.894 177.584 -0.267 0.000 1.191 143 A CA 2.047 53.801 52.037 -0.471 0.000 0.623 143 A CB -1.472 16.906 19.000 -1.036 0.000 0.826 143 A HN 0.446 nan 8.150 nan 0.000 0.444 144 G N -1.941 106.730 108.800 -0.215 0.000 2.432 144 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 144 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 144 G C 1.523 176.428 174.900 0.008 0.000 1.135 144 G CA 0.833 45.901 45.100 -0.054 0.000 0.767 144 G HN 0.677 nan 8.290 nan 0.000 0.550 145 W N 0.930 122.083 121.300 -0.246 0.000 2.381 145 W HA -0.109 4.551 4.660 0.001 0.000 0.301 145 W C 2.135 178.554 176.519 -0.166 0.000 1.205 145 W CA 1.201 58.367 57.345 -0.297 0.000 1.285 145 W CB -0.087 28.958 29.460 -0.691 0.000 1.133 145 W HN 0.099 nan 8.180 nan 0.000 0.521 146 V N 1.591 121.438 119.914 -0.112 0.000 2.343 146 V HA -0.305 3.815 4.120 0.001 0.000 0.247 146 V C 2.644 178.695 176.094 -0.072 0.000 1.051 146 V CA 2.242 64.514 62.300 -0.046 0.000 1.036 146 V CB -1.572 30.256 31.823 0.009 0.000 0.654 146 V HN 0.254 nan 8.190 nan 0.000 0.451 147 A N -0.597 122.182 122.820 -0.068 0.000 1.902 147 A HA -0.280 4.040 4.320 0.001 0.000 0.217 147 A C 2.118 179.659 177.584 -0.073 0.000 1.181 147 A CA 2.233 54.245 52.037 -0.041 0.000 0.623 147 A CB -0.769 18.229 19.000 -0.002 0.000 0.818 147 A HN 0.730 nan 8.150 nan 0.000 0.443 148 H N 0.592 119.518 119.070 -0.239 0.000 2.299 148 H HA -0.096 4.461 4.556 0.001 0.000 0.302 148 H C 2.286 177.389 175.328 -0.375 0.000 1.078 148 H CA 2.666 58.525 56.048 -0.316 0.000 1.323 148 H CB -0.306 29.190 29.762 -0.445 0.000 1.381 148 H HN 0.495 nan 8.280 nan 0.000 0.498 149 T N -2.122 112.077 114.554 -0.591 0.000 3.067 149 T HA 0.061 4.412 4.350 0.001 0.000 0.261 149 T C 0.890 175.434 174.700 -0.261 0.000 1.110 149 T CA 0.524 62.310 62.100 -0.524 0.000 1.113 149 T CB -0.071 68.506 68.868 -0.484 0.000 0.917 149 T HN 0.429 nan 8.240 nan 0.000 0.499 150 K N 0.599 120.895 120.400 -0.172 0.000 3.129 150 K HA -0.137 4.184 4.320 0.001 0.000 0.273 150 K C -0.393 176.195 176.600 -0.021 0.000 1.123 150 K CA 0.616 56.857 56.287 -0.077 0.000 0.800 150 K CB -1.155 31.291 32.500 -0.091 0.000 1.238 150 K HN 0.448 nan 8.250 nan 0.000 0.492 151 K N 0.353 120.769 120.400 0.028 0.000 2.203 151 K HA 0.361 4.681 4.320 0.001 0.000 0.251 151 K C -0.320 176.360 176.600 0.133 0.000 0.944 151 K CA -0.864 55.441 56.287 0.030 0.000 0.829 151 K CB 1.079 33.528 32.500 -0.084 0.000 1.125 151 K HN 0.034 nan 8.250 nan 0.000 0.430 152 F N 2.030 121.935 119.950 -0.075 0.000 2.418 152 F HA 0.362 4.889 4.527 0.001 0.000 0.341 152 F C -0.992 174.703 175.800 -0.175 0.000 1.120 152 F CA 0.028 58.029 58.000 0.003 0.000 1.232 152 F CB 0.407 39.410 39.000 0.005 0.000 1.175 152 F HN 0.307 nan 8.300 nan 0.000 0.569 153 F N 3.899 123.219 119.950 -1.050 0.000 2.574 153 F HA 0.247 4.774 4.527 0.001 0.000 0.313 153 F C -0.609 174.573 175.800 -1.029 0.000 1.130 153 F CA -1.030 56.501 58.000 -0.782 0.000 0.936 153 F CB 1.437 40.260 39.000 -0.295 0.000 1.219 153 F HN 0.408 nan 8.300 nan 0.000 0.445 154 N N 4.115 122.546 118.700 -0.448 0.000 2.609 154 N HA 0.382 5.122 4.740 0.001 0.000 0.234 154 N C -1.233 174.266 175.510 -0.018 0.000 1.001 154 N CA -0.185 52.755 53.050 -0.184 0.000 0.926 154 N CB 0.323 38.836 38.487 0.043 0.000 1.130 154 N HN 0.550 nan 8.380 nan 0.000 0.510 155 I N 5.367 125.924 120.570 -0.021 0.000 2.312 155 I HA 0.286 4.456 4.170 0.001 0.000 0.291 155 I C -1.188 174.941 176.117 0.020 0.000 1.031 155 I CA -1.787 59.517 61.300 0.007 0.000 1.293 155 I CB 1.876 39.855 38.000 -0.034 0.000 1.403 155 I HN 0.390 nan 8.210 nan 0.000 0.484 156 P HA -0.001 nan 4.420 nan 0.000 0.230 156 P C -0.081 177.203 177.300 -0.027 0.000 1.168 156 P CA 0.922 64.034 63.100 0.019 0.000 0.793 156 P CB 0.436 32.147 31.700 0.018 0.000 0.851 157 D N -0.232 120.132 120.400 -0.060 0.000 2.365 157 D HA 0.066 4.706 4.640 0.001 0.000 0.235 157 D C 1.034 177.230 176.300 -0.173 0.000 1.368 157 D CA -0.456 53.479 54.000 -0.108 0.000 1.001 157 D CB 1.273 42.023 40.800 -0.083 0.000 1.364 157 D HN -0.240 nan 8.370 nan 0.000 0.577 158 V N 2.473 122.209 119.914 -0.296 0.000 2.568 158 V HA -0.161 3.959 4.120 0.001 0.000 0.253 158 V C 1.875 177.706 176.094 -0.437 0.000 1.072 158 V CA 1.226 63.225 62.300 -0.501 0.000 1.084 158 V CB -0.641 30.547 31.823 -1.058 0.000 0.676 158 V HN 0.349 nan 8.190 nan 0.000 0.469 159 K N 0.555 120.766 120.400 -0.316 0.000 2.360 159 K HA -0.036 4.285 4.320 0.001 0.000 0.201 159 K C 1.669 178.221 176.600 -0.081 0.000 1.046 159 K CA 1.268 57.468 56.287 -0.145 0.000 0.945 159 K CB -0.149 32.286 32.500 -0.108 0.000 0.750 159 K HN 0.537 nan 8.250 nan 0.000 0.464 160 K N 0.278 120.622 120.400 -0.094 0.000 2.399 160 K HA 0.074 4.395 4.320 0.001 0.000 0.204 160 K C -0.052 176.506 176.600 -0.070 0.000 1.023 160 K CA -0.158 56.089 56.287 -0.066 0.000 1.127 160 K CB 0.421 32.888 32.500 -0.056 0.000 0.856 160 K HN -0.029 nan 8.250 nan 0.000 0.514 161 N N 2.355 121.009 118.700 -0.076 0.000 2.626 161 N HA 0.047 4.788 4.740 0.001 0.000 0.242 161 N C -1.277 174.185 175.510 -0.080 0.000 1.005 161 N CA -0.368 52.633 53.050 -0.082 0.000 0.905 161 N CB 0.563 39.009 38.487 -0.068 0.000 1.128 161 N HN 0.162 nan 8.380 nan 0.000 0.512 162 N N 2.855 121.445 118.700 -0.184 0.000 2.307 162 N HA 0.004 4.745 4.740 0.001 0.000 0.230 162 N C 0.538 175.788 175.510 -0.433 0.000 1.297 162 N CA 0.455 53.340 53.050 -0.276 0.000 0.884 162 N CB 0.261 38.530 38.487 -0.364 0.000 1.115 162 N HN 0.543 nan 8.380 nan 0.000 0.436 163 H N -2.281 116.654 119.070 -0.226 0.000 4.664 163 H HA -0.229 4.328 4.556 0.001 0.000 0.087 163 H C -0.272 174.977 175.328 -0.130 0.000 0.604 163 H CA 1.007 56.894 56.048 -0.269 0.000 1.040 163 H CB -1.687 27.810 29.762 -0.441 0.000 0.433 163 H HN 0.657 nan 8.280 nan 0.000 0.770 164 F N 3.803 123.706 119.950 -0.078 0.000 2.612 164 F HA 0.193 4.720 4.527 0.001 0.000 0.389 164 F C 0.862 176.635 175.800 -0.045 0.000 1.055 164 F CA 1.084 59.038 58.000 -0.075 0.000 1.232 164 F CB 0.463 39.421 39.000 -0.071 0.000 1.044 164 F HN 0.163 nan 8.300 nan 0.000 0.560 165 S N 4.409 119.612 115.700 -0.829 0.000 2.449 165 S HA 0.215 4.686 4.470 0.001 0.000 0.310 165 S C 0.127 174.109 174.600 -1.030 0.000 1.096 165 S CA -0.701 57.098 58.200 -0.667 0.000 1.095 165 S CB 0.840 63.890 63.200 -0.251 0.000 1.007 165 S HN 0.748 nan 8.310 nan 0.000 0.474 166 D N 3.742 123.748 120.400 -0.656 0.000 2.342 166 D HA -0.043 4.597 4.640 0.001 0.000 0.221 166 D C 0.922 177.204 176.300 -0.029 0.000 1.101 166 D CA -0.153 53.632 54.000 -0.358 0.000 0.837 166 D CB -0.428 40.319 40.800 -0.089 0.000 0.938 166 D HN 0.665 nan 8.370 nan 0.000 0.508 167 Y N 1.127 121.406 120.300 -0.034 0.000 2.145 167 Y HA -0.083 4.468 4.550 0.001 0.000 0.286 167 Y C 1.981 177.952 175.900 0.118 0.000 1.145 167 Y CA 1.492 59.636 58.100 0.074 0.000 1.148 167 Y CB -0.102 38.445 38.460 0.144 0.000 0.981 167 Y HN -0.035 nan 8.280 nan 0.000 0.507 168 L N -0.206 121.189 121.223 0.287 0.000 2.093 168 L HA -0.212 4.128 4.340 0.001 0.000 0.208 168 L C 1.868 178.806 176.870 0.113 0.000 1.085 168 L CA 1.492 56.461 54.840 0.215 0.000 0.755 168 L CB -0.477 41.803 42.059 0.368 0.000 0.904 168 L HN 0.222 nan 8.230 nan 0.000 0.435 169 D N -0.217 120.265 120.400 0.137 0.000 2.117 169 D HA -0.172 4.468 4.640 0.001 0.000 0.197 169 D C 2.220 178.545 176.300 0.042 0.000 0.987 169 D CA 0.972 55.054 54.000 0.136 0.000 0.829 169 D CB 0.064 40.968 40.800 0.172 0.000 0.961 169 D HN 0.092 nan 8.370 nan 0.000 0.460 170 K N 0.422 120.800 120.400 -0.038 0.000 2.026 170 K HA -0.130 4.191 4.320 0.001 0.000 0.208 170 K C 2.051 178.573 176.600 -0.130 0.000 1.048 170 K CA 0.867 57.098 56.287 -0.093 0.000 0.929 170 K CB -0.216 32.193 32.500 -0.152 0.000 0.713 170 K HN 0.012 nan 8.250 nan 0.000 0.439 171 K N 1.101 121.369 120.400 -0.220 0.000 1.984 171 K HA -0.094 4.226 4.320 0.001 0.000 0.209 171 K C 2.092 178.655 176.600 -0.062 0.000 1.046 171 K CA 2.255 58.431 56.287 -0.186 0.000 0.934 171 K CB -0.733 31.610 32.500 -0.262 0.000 0.717 171 K HN 0.258 nan 8.250 nan 0.000 0.438 172 T N -3.455 111.095 114.554 -0.008 0.000 3.023 172 T HA 0.125 4.476 4.350 0.001 0.000 0.266 172 T C 1.551 176.290 174.700 0.065 0.000 1.093 172 T CA 0.987 63.111 62.100 0.039 0.000 1.129 172 T CB -0.345 68.572 68.868 0.081 0.000 0.899 172 T HN 0.435 nan 8.240 nan 0.000 0.491 173 G N 0.235 109.076 108.800 0.068 0.000 2.176 173 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 173 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 173 G C -0.088 174.892 174.900 0.135 0.000 0.979 173 G CA 0.157 45.302 45.100 0.075 0.000 0.641 173 G HN 0.758 nan 8.290 nan 0.000 0.530 174 Y N 2.456 122.777 120.300 0.035 0.000 2.411 174 Y HA 0.527 5.077 4.550 0.001 0.000 0.333 174 Y C 0.623 176.562 175.900 0.065 0.000 1.186 174 Y CA 0.539 58.669 58.100 0.050 0.000 1.381 174 Y CB 0.975 39.474 38.460 0.065 0.000 1.273 174 Y HN 0.081 nan 8.280 nan 0.000 0.546 175 T N 5.201 119.405 114.554 -0.583 0.000 2.743 175 T HA 0.260 4.610 4.350 0.001 0.000 0.292 175 T C -0.480 173.761 174.700 -0.764 0.000 0.972 175 T CA -0.591 61.222 62.100 -0.477 0.000 0.967 175 T CB 0.226 68.923 68.868 -0.285 0.000 0.926 175 T HN 0.629 nan 8.240 nan 0.000 0.459 176 T N 3.316 117.655 114.554 -0.357 0.000 2.771 176 T HA 0.368 4.719 4.350 0.001 0.000 0.291 176 T C 1.056 175.616 174.700 -0.233 0.000 0.954 176 T CA -0.578 61.398 62.100 -0.206 0.000 1.045 176 T CB 1.455 70.371 68.868 0.080 0.000 0.917 176 T HN 0.314 nan 8.240 nan 0.000 0.484 177 V N 2.671 122.478 119.914 -0.178 0.000 2.939 177 V HA 0.195 4.316 4.120 0.001 0.000 0.228 177 V C 0.609 176.618 176.094 -0.142 0.000 1.162 177 V CA 0.292 62.488 62.300 -0.174 0.000 1.222 177 V CB -0.014 31.734 31.823 -0.125 0.000 1.053 177 V HN 0.918 nan 8.190 nan 0.000 0.504 178 N N -0.266 118.414 118.700 -0.033 0.000 2.577 178 N HA 0.687 5.428 4.740 0.001 0.000 0.285 178 N C -0.846 174.747 175.510 0.138 0.000 1.309 178 N CA -0.730 52.342 53.050 0.037 0.000 0.798 178 N CB 2.121 40.656 38.487 0.078 0.000 1.463 178 N HN 0.285 nan 8.380 nan 0.000 0.518 179 M N 0.001 119.670 119.600 0.115 0.000 2.449 179 M HA 0.353 4.834 4.480 0.001 0.000 0.291 179 M C -2.162 174.007 176.300 -0.218 0.000 1.148 179 M CA -0.343 54.928 55.300 -0.048 0.000 0.925 179 M CB 1.730 34.300 32.600 -0.050 0.000 1.767 179 M HN 0.667 nan 8.290 nan 0.000 0.503 180 M N 3.052 122.351 119.600 -0.501 0.000 2.436 180 M HA 0.860 5.341 4.480 0.001 0.000 0.331 180 M C -0.836 175.271 176.300 -0.322 0.000 1.135 180 M CA -0.467 54.519 55.300 -0.524 0.000 0.987 180 M CB 2.232 34.301 32.600 -0.884 0.000 1.687 180 M HN 0.738 nan 8.290 nan 0.000 0.445 181 A N 3.717 126.439 122.820 -0.163 0.000 2.486 181 A HA 0.916 5.237 4.320 0.001 0.000 0.300 181 A C -1.694 176.040 177.584 0.250 0.000 1.048 181 A CA -0.619 51.460 52.037 0.070 0.000 0.696 181 A CB 1.496 20.486 19.000 -0.018 0.000 1.278 181 A HN 0.917 nan 8.150 nan 0.000 0.405 182 I N 2.789 123.576 120.570 0.363 0.000 2.692 182 I HA 0.594 4.765 4.170 0.001 0.000 0.293 182 I C -2.840 173.395 176.117 0.197 0.000 1.200 182 I CA -2.380 59.149 61.300 0.381 0.000 1.036 182 I CB 3.327 41.616 38.000 0.482 0.000 1.258 182 I HN 0.470 nan 8.210 nan 0.000 0.421 183 P HA 0.406 nan 4.420 nan 0.000 0.294 183 P C -1.036 176.295 177.300 0.051 0.000 1.294 183 P CA -0.260 62.887 63.100 0.078 0.000 0.827 183 P CB 1.384 33.114 31.700 0.050 0.000 0.992 184 I N 3.099 123.692 120.570 0.038 0.000 2.304 184 I HA 0.246 4.417 4.170 0.001 0.000 0.291 184 I C 1.020 177.142 176.117 0.008 0.000 1.018 184 I CA -0.071 61.237 61.300 0.015 0.000 1.260 184 I CB 1.126 39.133 38.000 0.011 0.000 1.390 184 I HN 0.361 nan 8.210 nan 0.000 0.475 185 T N 2.803 117.355 114.554 -0.003 0.000 2.940 185 T HA 0.457 4.807 4.350 0.001 0.000 0.288 185 T C -0.473 174.219 174.700 -0.012 0.000 1.033 185 T CA -0.883 61.212 62.100 -0.007 0.000 1.033 185 T CB 2.360 71.221 68.868 -0.013 0.000 1.079 185 T HN 0.466 nan 8.240 nan 0.000 0.496 186 Q N 0.988 120.781 119.800 -0.012 0.000 2.337 186 Q HA 0.461 4.802 4.340 0.001 0.000 0.264 186 Q C 0.735 176.727 176.000 -0.014 0.000 1.007 186 Q CA 0.086 55.881 55.803 -0.013 0.000 0.727 186 Q CB 1.270 30.002 28.738 -0.011 0.000 1.256 186 Q HN 1.303 nan 8.270 nan 0.000 0.467 187 G N 3.724 112.515 108.800 -0.016 0.000 2.611 187 G HA2 -0.409 3.551 3.960 0.001 0.000 0.301 187 G HA3 -0.409 3.551 3.960 0.001 0.000 0.301 187 G C 0.471 175.359 174.900 -0.020 0.000 1.233 187 G CA 0.750 45.839 45.100 -0.017 0.000 0.993 187 G HN 0.699 nan 8.290 nan 0.000 0.553 188 K N 1.016 121.404 120.400 -0.021 0.000 2.458 188 K HA 0.378 4.698 4.320 0.001 0.000 0.194 188 K C 0.359 176.943 176.600 -0.027 0.000 1.024 188 K CA 0.951 57.222 56.287 -0.027 0.000 1.108 188 K CB 0.441 32.925 32.500 -0.026 0.000 0.846 188 K HN 0.415 nan 8.250 nan 0.000 0.518 189 E N 0.820 121.009 120.200 -0.019 0.000 2.238 189 E HA 0.293 4.644 4.350 0.001 0.000 0.267 189 E C -1.464 175.130 176.600 -0.009 0.000 0.887 189 E CA -0.796 55.596 56.400 -0.013 0.000 0.769 189 E CB 2.427 32.123 29.700 -0.006 0.000 1.187 189 E HN -0.038 nan 8.360 nan 0.000 0.416 190 V N 4.393 124.305 119.914 -0.004 0.000 2.481 190 V HA 0.124 4.245 4.120 0.001 0.000 0.286 190 V C 0.234 176.340 176.094 0.019 0.000 1.042 190 V CA -0.316 61.987 62.300 0.005 0.000 0.928 190 V CB 1.301 33.127 31.823 0.005 0.000 0.986 190 V HN 0.661 nan 8.190 nan 0.000 0.462 191 L N 3.667 124.904 121.223 0.023 0.000 2.425 191 L HA 0.615 4.956 4.340 0.001 0.000 0.215 191 L C 0.780 177.681 176.870 0.051 0.000 1.065 191 L CA 1.192 56.050 54.840 0.030 0.000 0.842 191 L CB -0.235 41.834 42.059 0.017 0.000 1.033 191 L HN 0.833 nan 8.230 nan 0.000 0.474 192 A N -1.650 121.205 122.820 0.059 0.000 2.599 192 A HA 0.740 5.061 4.320 0.001 0.000 0.290 192 A C -1.690 175.951 177.584 0.095 0.000 1.101 192 A CA -0.467 51.626 52.037 0.093 0.000 0.674 192 A CB 1.282 20.336 19.000 0.090 0.000 1.277 192 A HN -0.258 nan 8.150 nan 0.000 0.419 193 V N 0.396 120.390 119.914 0.134 0.000 2.588 193 V HA 0.605 4.726 4.120 0.001 0.000 0.304 193 V C -0.682 175.515 176.094 0.171 0.000 1.042 193 V CA -0.571 61.793 62.300 0.107 0.000 0.877 193 V CB 1.539 33.365 31.823 0.005 0.000 0.996 193 V HN 0.760 nan 8.190 nan 0.000 0.425 194 V N 6.246 126.266 119.914 0.177 0.000 2.555 194 V HA 0.663 4.783 4.120 0.001 0.000 0.302 194 V C -0.110 176.178 176.094 0.323 0.000 1.038 194 V CA -0.427 62.013 62.300 0.234 0.000 0.887 194 V CB 1.738 33.663 31.823 0.169 0.000 0.991 194 V HN 0.949 nan 8.190 nan 0.000 0.434 195 M N 3.212 122.986 119.600 0.290 0.000 2.550 195 M HA 0.937 5.418 4.480 0.001 0.000 0.292 195 M C -0.814 175.553 176.300 0.112 0.000 1.221 195 M CA -0.831 54.586 55.300 0.195 0.000 0.873 195 M CB 2.456 35.096 32.600 0.066 0.000 1.727 195 M HN 0.516 nan 8.290 nan 0.000 0.459 196 A N 3.417 126.126 122.820 -0.185 0.000 2.258 196 A HA 0.802 5.123 4.320 0.001 0.000 0.316 196 A C -0.839 176.625 177.584 -0.200 0.000 1.279 196 A CA -0.666 51.227 52.037 -0.241 0.000 0.876 196 A CB 0.597 19.248 19.000 -0.582 0.000 1.170 196 A HN 0.893 nan 8.150 nan 0.000 0.520 197 L N 1.888 123.163 121.223 0.088 0.000 2.334 197 L HA 0.414 4.755 4.340 0.001 0.000 0.275 197 L C -0.317 176.781 176.870 0.381 0.000 1.036 197 L CA -0.986 53.991 54.840 0.227 0.000 0.807 197 L CB 0.931 43.152 42.059 0.270 0.000 1.231 197 L HN 0.807 nan 8.230 nan 0.000 0.438 198 N N 1.312 120.231 118.700 0.366 0.000 2.537 198 N HA -0.187 4.553 4.740 0.001 0.000 0.286 198 N C -0.592 174.956 175.510 0.064 0.000 1.245 198 N CA 0.545 53.713 53.050 0.196 0.000 0.704 198 N CB -0.861 37.736 38.487 0.182 0.000 0.910 198 N HN 0.477 nan 8.380 nan 0.000 0.542 199 K N 1.581 121.779 120.400 -0.337 0.000 2.472 199 K HA 0.088 4.408 4.320 0.001 0.000 0.280 199 K C 1.048 177.478 176.600 -0.283 0.000 1.028 199 K CA 0.191 56.060 56.287 -0.696 0.000 1.045 199 K CB 0.203 31.954 32.500 -1.249 0.000 0.902 199 K HN 0.477 nan 8.250 nan 0.000 0.478 200 L N 2.703 123.823 121.223 -0.171 0.000 2.270 200 L HA 0.005 4.346 4.340 0.001 0.000 0.210 200 L C 0.802 177.620 176.870 -0.087 0.000 1.104 200 L CA 0.518 55.308 54.840 -0.084 0.000 0.804 200 L CB -0.277 41.763 42.059 -0.031 0.000 0.937 200 L HN 0.716 nan 8.230 nan 0.000 0.450 201 N N -0.126 118.508 118.700 -0.110 0.000 2.416 201 N HA 0.479 5.220 4.740 0.001 0.000 0.267 201 N C -0.421 175.033 175.510 -0.093 0.000 1.294 201 N CA 0.182 53.184 53.050 -0.080 0.000 0.891 201 N CB 0.977 39.433 38.487 -0.052 0.000 1.238 201 N HN 0.093 nan 8.380 nan 0.000 0.508 202 A N -0.699 122.045 122.820 -0.126 0.000 2.522 202 A HA 0.468 4.789 4.320 0.001 0.000 0.294 202 A C 0.494 177.992 177.584 -0.143 0.000 1.001 202 A CA -0.126 51.840 52.037 -0.119 0.000 0.642 202 A CB -0.222 18.707 19.000 -0.119 0.000 1.326 202 A HN 0.216 nan 8.150 nan 0.000 0.435 203 S N -0.281 115.356 115.700 -0.105 0.000 2.447 203 S HA 0.163 4.634 4.470 0.001 0.000 0.233 203 S C 0.470 175.002 174.600 -0.113 0.000 1.006 203 S CA 1.440 59.583 58.200 -0.094 0.000 0.957 203 S CB -0.479 62.684 63.200 -0.061 0.000 0.773 203 S HN 1.321 nan 8.310 nan 0.000 0.507 204 E N -1.112 119.005 120.200 -0.139 0.000 2.429 204 E HA 0.448 4.799 4.350 0.001 0.000 0.280 204 E C -1.604 174.885 176.600 -0.186 0.000 1.068 204 E CA -1.169 55.156 56.400 -0.125 0.000 0.837 204 E CB 0.051 29.743 29.700 -0.013 0.000 1.357 204 E HN 0.095 nan 8.360 nan 0.000 0.455 205 F N 1.955 121.897 119.950 -0.013 0.000 2.484 205 F HA 0.188 4.715 4.527 0.001 0.000 0.360 205 F C 1.325 177.138 175.800 0.022 0.000 1.101 205 F CA 0.237 58.236 58.000 -0.001 0.000 1.251 205 F CB 1.193 40.180 39.000 -0.021 0.000 1.132 205 F HN 0.523 nan 8.300 nan 0.000 0.570 206 S N 2.210 118.020 115.700 0.185 0.000 2.655 206 S HA 0.240 4.711 4.470 0.001 0.000 0.265 206 S C 1.151 175.841 174.600 0.150 0.000 1.240 206 S CA -0.789 57.486 58.200 0.125 0.000 0.986 206 S CB 1.352 64.603 63.200 0.084 0.000 0.985 206 S HN 0.654 nan 8.310 nan 0.000 0.562 207 K N 0.758 121.225 120.400 0.111 0.000 2.026 207 K HA -0.094 4.226 4.320 0.001 0.000 0.208 207 K C 1.897 178.556 176.600 0.098 0.000 1.048 207 K CA 1.940 58.291 56.287 0.106 0.000 0.929 207 K CB -0.676 31.868 32.500 0.075 0.000 0.713 207 K HN 0.719 nan 8.250 nan 0.000 0.439 208 E N 0.841 121.092 120.200 0.086 0.000 2.097 208 E HA -0.186 4.164 4.350 0.001 0.000 0.196 208 E C 1.709 178.376 176.600 0.112 0.000 1.000 208 E CA 1.680 58.129 56.400 0.082 0.000 0.804 208 E CB -0.319 29.422 29.700 0.069 0.000 0.740 208 E HN 0.364 nan 8.360 nan 0.000 0.454 209 D N 0.579 121.067 120.400 0.147 0.000 2.149 209 D HA -0.170 4.471 4.640 0.001 0.000 0.198 209 D C 1.659 178.076 176.300 0.196 0.000 0.990 209 D CA 1.041 55.160 54.000 0.198 0.000 0.839 209 D CB -0.229 40.747 40.800 0.293 0.000 0.948 209 D HN 0.368 nan 8.370 nan 0.000 0.460 210 E N 0.535 120.840 120.200 0.175 0.000 2.085 210 E HA -0.202 4.148 4.350 0.001 0.000 0.194 210 E C 1.985 178.617 176.600 0.054 0.000 0.994 210 E CA 0.791 57.272 56.400 0.134 0.000 0.801 210 E CB -0.072 29.689 29.700 0.102 0.000 0.743 210 E HN 0.386 nan 8.360 nan 0.000 0.453 211 E N 0.256 120.490 120.200 0.057 0.000 2.106 211 E HA -0.151 4.200 4.350 0.001 0.000 0.192 211 E C 2.026 178.669 176.600 0.072 0.000 0.984 211 E CA 0.752 57.168 56.400 0.027 0.000 0.806 211 E CB 0.285 30.002 29.700 0.029 0.000 0.750 211 E HN 0.042 nan 8.360 nan 0.000 0.458 212 V N 0.438 120.443 119.914 0.151 0.000 2.302 212 V HA -0.199 3.921 4.120 0.001 0.000 0.243 212 V C 1.924 178.214 176.094 0.325 0.000 1.036 212 V CA 1.566 64.006 62.300 0.232 0.000 1.020 212 V CB -0.591 31.379 31.823 0.245 0.000 0.657 212 V HN 0.308 nan 8.190 nan 0.000 0.453 213 F N 1.352 121.380 119.950 0.130 0.000 2.063 213 F HA -0.298 4.229 4.527 0.001 0.000 0.298 213 F C 2.421 178.267 175.800 0.076 0.000 1.105 213 F CA 2.186 60.252 58.000 0.110 0.000 1.215 213 F CB -0.358 38.683 39.000 0.068 0.000 0.972 213 F HN 0.033 nan 8.300 nan 0.000 0.483 214 K N -0.172 120.245 120.400 0.027 0.000 2.097 214 K HA -0.228 4.093 4.320 0.001 0.000 0.206 214 K C 2.225 178.765 176.600 -0.100 0.000 1.049 214 K CA 1.591 57.797 56.287 -0.134 0.000 0.933 214 K CB -0.260 32.129 32.500 -0.186 0.000 0.717 214 K HN 0.232 nan 8.250 nan 0.000 0.442 215 K N 0.058 120.429 120.400 -0.048 0.000 2.032 215 K HA -0.172 4.148 4.320 0.001 0.000 0.209 215 K C 1.757 178.245 176.600 -0.186 0.000 1.048 215 K CA 1.594 57.809 56.287 -0.120 0.000 0.927 215 K CB -0.082 32.339 32.500 -0.132 0.000 0.712 215 K HN 0.140 nan 8.250 nan 0.000 0.441 216 Y N 0.047 120.324 120.300 -0.039 0.000 2.561 216 Y HA -0.018 4.532 4.550 0.001 0.000 0.291 216 Y C 1.556 177.446 175.900 -0.017 0.000 1.141 216 Y CA 0.467 58.564 58.100 -0.005 0.000 1.303 216 Y CB 0.286 38.749 38.460 0.005 0.000 1.015 216 Y HN 0.017 nan 8.280 nan 0.000 0.547 217 L N -0.483 120.717 121.223 -0.038 0.000 2.567 217 L HA -0.033 4.308 4.340 0.001 0.000 0.225 217 L C 1.603 178.441 176.870 -0.053 0.000 1.119 217 L CA 0.195 54.969 54.840 -0.111 0.000 0.871 217 L CB -0.165 41.701 42.059 -0.322 0.000 1.036 217 L HN 0.160 nan 8.230 nan 0.000 0.459 218 N N -0.033 118.649 118.700 -0.029 0.000 2.166 218 N HA -0.219 4.522 4.740 0.001 0.000 0.186 218 N C 1.724 177.264 175.510 0.050 0.000 1.019 218 N CA 1.401 54.447 53.050 -0.006 0.000 0.856 218 N CB -0.261 38.217 38.487 -0.016 0.000 0.993 218 N HN 0.311 nan 8.380 nan 0.000 0.426 219 F N 1.484 121.400 119.950 -0.057 0.000 2.113 219 F HA -0.010 4.517 4.527 0.001 0.000 0.297 219 F C 2.161 177.959 175.800 -0.004 0.000 1.103 219 F CA 0.884 58.869 58.000 -0.025 0.000 1.248 219 F CB -0.124 38.873 39.000 -0.005 0.000 0.999 219 F HN -0.126 nan 8.300 nan 0.000 0.475 220 I N -0.331 120.194 120.570 -0.075 0.000 2.163 220 I HA -0.359 3.812 4.170 0.001 0.000 0.243 220 I C 2.574 178.588 176.117 -0.171 0.000 1.085 220 I CA 1.467 62.669 61.300 -0.164 0.000 1.347 220 I CB -0.790 37.193 38.000 -0.028 0.000 1.044 220 I HN 0.110 nan 8.210 nan 0.000 0.408 221 S N 0.774 116.413 115.700 -0.103 0.000 2.369 221 S HA -0.238 4.233 4.470 0.001 0.000 0.225 221 S C 2.005 176.540 174.600 -0.109 0.000 1.043 221 S CA 1.642 59.793 58.200 -0.081 0.000 1.074 221 S CB -0.520 62.648 63.200 -0.054 0.000 0.962 221 S HN 0.312 nan 8.310 nan 0.000 0.433 222 L N 0.845 121.987 121.223 -0.136 0.000 1.990 222 L HA -0.165 4.175 4.340 0.001 0.000 0.213 222 L C 2.364 179.122 176.870 -0.187 0.000 1.072 222 L CA 1.250 56.007 54.840 -0.138 0.000 0.755 222 L CB -0.646 41.342 42.059 -0.119 0.000 0.889 222 L HN 0.223 nan 8.230 nan 0.000 0.432 223 V N -0.107 119.610 119.914 -0.329 0.000 2.343 223 V HA -0.270 3.851 4.120 0.001 0.000 0.247 223 V C 1.775 177.775 176.094 -0.158 0.000 1.051 223 V CA 1.257 63.377 62.300 -0.299 0.000 1.036 223 V CB -0.412 31.142 31.823 -0.447 0.000 0.654 223 V HN 0.347 nan 8.190 nan 0.000 0.451 224 L N 1.067 122.214 121.223 -0.127 0.000 2.994 224 L HA 0.128 4.469 4.340 0.001 0.000 0.256 224 L C 0.709 177.549 176.870 -0.050 0.000 1.315 224 L CA 0.508 55.309 54.840 -0.065 0.000 1.143 224 L CB -0.793 41.242 42.059 -0.040 0.000 1.530 224 L HN 0.342 nan 8.230 nan 0.000 0.422 225 R N 0.000 120.465 120.500 -0.058 0.000 2.786 225 R HA 0.000 4.341 4.340 0.001 0.000 0.208 225 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 225 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535