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 1qk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKPIEDYG KGKGRIEPMY IPDNTFYNAD DFLVPPHCKP YIDKILLPGG DATA SEQUENCE LVKDRVEKLA YDIHRTYFGE ELHIICILKG SRGFFNLLID YLATIQKYSG DATA SEQUENCE RESSVPPFFE HYVRLKSYQN DNSTGQLTVL SDDLSIFRDK HVLIVEDIVD DATA SEQUENCE TGFTLTEFGE RLKAVGPKSM RIATLVEKRT DRSNSLKGDF VGFSIEDVWI DATA SEQUENCE VGCCYDFNEM FRDFDHVAVL SDAARKKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 A N 1.470 124.177 122.820 -0.190 0.000 2.014 2 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 2 A C 0.670 178.227 177.584 -0.047 0.000 1.163 2 A CA 1.035 52.902 52.037 -0.283 0.000 0.652 2 A CB -0.327 18.369 19.000 -0.507 0.000 0.808 2 A HN 0.710 nan 8.150 nan 0.000 0.449 3 S N 0.088 115.818 115.700 0.049 0.000 2.558 3 S HA 0.362 4.832 4.470 -0.000 0.000 0.288 3 S C -0.020 174.629 174.600 0.081 0.000 1.318 3 S CA 0.164 58.441 58.200 0.129 0.000 1.056 3 S CB 0.445 63.701 63.200 0.093 0.000 0.853 3 S HN 0.531 nan 8.310 nan 0.000 0.505 4 K N 2.861 123.324 120.400 0.105 0.000 2.579 4 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 4 K C -3.264 173.383 176.600 0.078 0.000 0.950 4 K CA -1.548 54.784 56.287 0.075 0.000 0.862 4 K CB 1.120 33.665 32.500 0.076 0.000 1.317 4 K HN 0.225 nan 8.250 nan 0.000 0.436 5 P HA 0.011 nan 4.420 nan 0.000 0.264 5 P C 0.959 178.298 177.300 0.064 0.000 1.193 5 P CA -0.452 62.677 63.100 0.049 0.000 0.763 5 P CB 0.377 32.099 31.700 0.036 0.000 0.810 6 I N 3.021 123.623 120.570 0.053 0.000 2.248 6 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 6 I C 2.030 178.195 176.117 0.080 0.000 1.107 6 I CA 1.712 63.045 61.300 0.055 0.000 1.373 6 I CB -1.054 36.951 38.000 0.009 0.000 1.055 6 I HN 0.529 nan 8.210 nan 0.000 0.418 7 E N 0.422 120.659 120.200 0.061 0.000 2.409 7 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 7 E C 0.686 177.334 176.600 0.080 0.000 1.024 7 E CA 0.867 57.307 56.400 0.067 0.000 0.861 7 E CB -0.477 29.247 29.700 0.040 0.000 0.788 7 E HN 0.458 nan 8.360 nan 0.000 0.521 8 D N 0.318 120.767 120.400 0.082 0.000 2.340 8 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 8 D C 0.040 176.389 176.300 0.081 0.000 1.039 8 D CA -0.016 54.020 54.000 0.060 0.000 0.866 8 D CB -0.544 40.278 40.800 0.036 0.000 0.913 8 D HN 0.217 nan 8.370 nan 0.000 0.523 9 Y N 1.394 121.703 120.300 0.015 0.000 2.805 9 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 9 Y C 1.615 177.529 175.900 0.024 0.000 1.241 9 Y CA 1.150 59.264 58.100 0.023 0.000 1.546 9 Y CB 0.282 38.757 38.460 0.026 0.000 1.248 9 Y HN 0.213 nan 8.280 nan 0.000 0.559 10 G N 4.509 112.943 108.800 -0.610 0.000 2.176 10 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 10 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 10 G C 1.071 175.850 174.900 -0.201 0.000 0.979 10 G CA 0.551 45.365 45.100 -0.476 0.000 0.641 10 G HN 0.654 nan 8.290 nan 0.000 0.530 11 K N 0.213 120.535 120.400 -0.129 0.000 2.361 11 K HA 0.391 4.711 4.320 -0.000 0.000 0.196 11 K C 1.820 178.369 176.600 -0.085 0.000 1.039 11 K CA 0.493 56.734 56.287 -0.078 0.000 1.001 11 K CB 0.159 32.634 32.500 -0.041 0.000 0.795 11 K HN 1.298 nan 8.250 nan 0.000 0.495 12 G N 3.080 111.813 108.800 -0.111 0.000 2.221 12 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 12 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 12 G C -0.219 174.619 174.900 -0.103 0.000 1.041 12 G CA 0.306 45.334 45.100 -0.119 0.000 0.807 12 G HN 0.305 nan 8.290 nan 0.000 0.502 13 K N 0.158 120.507 120.400 -0.086 0.000 2.379 13 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 13 K C 1.557 178.108 176.600 -0.083 0.000 1.044 13 K CA 0.680 56.926 56.287 -0.068 0.000 0.974 13 K CB -0.074 32.400 32.500 -0.044 0.000 0.962 13 K HN 1.406 nan 8.250 nan 0.000 0.474 14 G N 3.498 112.254 108.800 -0.073 0.000 2.143 14 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 14 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 14 G C 0.014 174.853 174.900 -0.102 0.000 0.991 14 G CA 0.727 45.782 45.100 -0.075 0.000 0.689 14 G HN 0.787 nan 8.290 nan 0.000 0.522 15 R N -0.376 120.051 120.500 -0.122 0.000 2.637 15 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 15 R C 0.266 176.508 176.300 -0.097 0.000 1.089 15 R CA -0.691 55.315 56.100 -0.156 0.000 1.177 15 R CB 0.749 30.940 30.300 -0.182 0.000 1.091 15 R HN 0.212 nan 8.270 nan 0.000 0.540 16 I N 2.477 122.997 120.570 -0.083 0.000 2.337 16 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 16 I C 0.516 176.611 176.117 -0.036 0.000 1.046 16 I CA -0.411 60.867 61.300 -0.035 0.000 1.324 16 I CB 1.040 39.043 38.000 0.005 0.000 1.409 16 I HN 0.569 nan 8.210 nan 0.000 0.494 17 E N 8.128 128.311 120.200 -0.029 0.000 2.436 17 E HA 0.090 4.440 4.350 -0.000 0.000 0.262 17 E C -1.981 174.608 176.600 -0.017 0.000 1.063 17 E CA -1.109 55.279 56.400 -0.019 0.000 0.944 17 E CB 0.024 29.722 29.700 -0.005 0.000 0.950 17 E HN 0.377 nan 8.360 nan 0.000 0.444 18 P HA 0.061 nan 4.420 nan 0.000 0.274 18 P C -0.044 177.243 177.300 -0.021 0.000 1.256 18 P CA -0.395 62.677 63.100 -0.047 0.000 0.795 18 P CB 0.535 32.210 31.700 -0.042 0.000 1.038 19 M N 1.964 121.504 119.600 -0.100 0.000 2.269 19 M HA 0.053 4.533 4.480 -0.000 0.000 0.350 19 M C -0.918 175.453 176.300 0.117 0.000 1.429 19 M CA -0.150 55.144 55.300 -0.010 0.000 1.063 19 M CB -0.229 32.311 32.600 -0.100 0.000 1.841 19 M HN 0.310 nan 8.290 nan 0.000 0.455 20 Y N 6.455 126.771 120.300 0.026 0.000 2.350 20 Y HA 0.384 4.934 4.550 -0.000 0.000 0.340 20 Y C -0.736 175.189 175.900 0.042 0.000 1.006 20 Y CA -0.706 57.412 58.100 0.030 0.000 1.166 20 Y CB 0.611 39.071 38.460 0.000 0.000 1.168 20 Y HN 0.512 nan 8.280 nan 0.000 0.502 21 I N 9.580 129.978 120.570 -0.286 0.000 2.330 21 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 21 I C -2.292 173.590 176.117 -0.392 0.000 1.025 21 I CA -2.575 58.603 61.300 -0.203 0.000 1.197 21 I CB 0.754 38.656 38.000 -0.164 0.000 1.358 21 I HN 0.517 nan 8.210 nan 0.000 0.467 22 P HA 0.069 nan 4.420 nan 0.000 0.270 22 P C -0.455 176.744 177.300 -0.169 0.000 1.223 22 P CA -0.243 62.830 63.100 -0.046 0.000 0.785 22 P CB 0.557 32.322 31.700 0.108 0.000 0.923 23 D N 0.969 121.304 120.400 -0.109 0.000 2.449 23 D HA -0.051 4.589 4.640 -0.000 0.000 0.236 23 D C 0.741 176.939 176.300 -0.169 0.000 1.149 23 D CA 0.763 54.684 54.000 -0.132 0.000 0.878 23 D CB -0.590 40.179 40.800 -0.052 0.000 1.198 23 D HN 0.409 nan 8.370 nan 0.000 0.446 24 N N -0.037 118.530 118.700 -0.221 0.000 2.714 24 N HA -0.200 4.540 4.740 -0.000 0.000 0.252 24 N C -1.300 173.990 175.510 -0.367 0.000 1.014 24 N CA 0.829 53.761 53.050 -0.198 0.000 0.735 24 N CB -0.505 38.000 38.487 0.030 0.000 0.924 24 N HN 0.239 nan 8.380 nan 0.000 0.540 25 T N 1.141 115.253 114.554 -0.737 0.000 2.815 25 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 25 T C -0.616 173.606 174.700 -0.796 0.000 1.000 25 T CA -0.269 61.504 62.100 -0.545 0.000 0.958 25 T CB 0.526 69.198 68.868 -0.327 0.000 0.944 25 T HN 0.195 nan 8.240 nan 0.000 0.442 26 F N 1.026 120.895 119.950 -0.135 0.000 2.664 26 F HA 0.655 5.182 4.527 -0.000 0.000 0.317 26 F C -0.895 174.790 175.800 -0.191 0.000 1.108 26 F CA -1.319 56.625 58.000 -0.092 0.000 0.957 26 F CB 1.516 40.506 39.000 -0.016 0.000 1.365 26 F HN 0.386 nan 8.300 nan 0.000 0.475 27 Y N 0.048 120.486 120.300 0.230 0.000 2.509 27 Y HA 0.350 4.900 4.550 -0.000 0.000 0.341 27 Y C -0.010 176.010 175.900 0.200 0.000 1.038 27 Y CA -1.153 57.063 58.100 0.194 0.000 1.089 27 Y CB 1.145 39.712 38.460 0.179 0.000 1.241 27 Y HN 0.421 nan 8.280 nan 0.000 0.468 28 N N 1.048 119.960 118.700 0.354 0.000 2.470 28 N HA 0.139 4.878 4.740 -0.000 0.000 0.268 28 N C 0.548 176.240 175.510 0.303 0.000 1.136 28 N CA 0.390 53.581 53.050 0.235 0.000 0.961 28 N CB 1.554 40.128 38.487 0.145 0.000 1.067 28 N HN 0.864 nan 8.380 nan 0.000 0.468 29 A N 3.521 126.466 122.820 0.209 0.000 2.019 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 29 A C 1.398 179.102 177.584 0.201 0.000 1.164 29 A CA 1.183 53.354 52.037 0.224 0.000 0.644 29 A CB -0.179 18.895 19.000 0.124 0.000 0.805 29 A HN 0.741 nan 8.150 nan 0.000 0.449 30 D N 0.420 120.890 120.400 0.117 0.000 2.309 30 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 30 D C 0.610 176.912 176.300 0.004 0.000 0.968 30 D CA 0.922 54.957 54.000 0.058 0.000 0.882 30 D CB -0.227 40.591 40.800 0.029 0.000 0.918 30 D HN 0.389 nan 8.370 nan 0.000 0.503 31 D N -0.888 119.484 120.400 -0.045 0.000 2.355 31 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 31 D C 0.164 176.041 176.300 -0.705 0.000 1.004 31 D CA 0.300 54.083 54.000 -0.362 0.000 0.880 31 D CB 0.217 40.753 40.800 -0.441 0.000 0.911 31 D HN 0.179 nan 8.370 nan 0.000 0.528 32 F N -0.327 119.602 119.950 -0.034 0.000 2.611 32 F HA 0.345 4.872 4.527 -0.000 0.000 0.324 32 F C -0.081 175.751 175.800 0.053 0.000 1.061 32 F CA -1.443 56.522 58.000 -0.059 0.000 0.954 32 F CB 1.120 39.905 39.000 -0.358 0.000 1.301 32 F HN -0.362 nan 8.300 nan 0.000 0.482 33 L N 2.665 124.095 121.223 0.344 0.000 2.369 33 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 33 L C -0.848 176.258 176.870 0.394 0.000 1.108 33 L CA 0.026 55.045 54.840 0.298 0.000 0.852 33 L CB 0.030 42.236 42.059 0.246 0.000 1.169 33 L HN 0.337 nan 8.230 nan 0.000 0.452 34 V N 6.830 126.926 119.914 0.303 0.000 2.656 34 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 34 V C -2.184 174.028 176.094 0.197 0.000 1.051 34 V CA -1.713 60.784 62.300 0.330 0.000 0.893 34 V CB 1.906 33.880 31.823 0.252 0.000 0.999 34 V HN 0.670 nan 8.190 nan 0.000 0.426 35 P HA 0.165 nan 4.420 nan 0.000 0.265 35 P C -2.160 175.163 177.300 0.038 0.000 1.193 35 P CA -0.976 62.196 63.100 0.119 0.000 0.765 35 P CB 0.238 32.010 31.700 0.119 0.000 0.823 36 P HA -0.202 nan 4.420 nan 0.000 0.216 36 P C 1.190 178.529 177.300 0.066 0.000 1.150 36 P CA 1.592 64.734 63.100 0.069 0.000 0.837 36 P CB -0.480 31.272 31.700 0.088 0.000 0.786 37 H N -2.613 116.488 119.070 0.051 0.000 2.521 37 H HA 0.005 4.561 4.556 -0.000 0.000 0.286 37 H C 1.086 176.470 175.328 0.092 0.000 1.034 37 H CA 1.082 57.165 56.048 0.059 0.000 1.278 37 H CB -1.213 28.569 29.762 0.034 0.000 1.386 37 H HN 0.055 nan 8.280 nan 0.000 0.567 38 C N 0.551 119.544 119.300 -0.512 0.000 2.673 38 C HA 0.169 4.629 4.460 -0.000 0.000 0.264 38 C C 2.250 177.185 174.990 -0.091 0.000 1.304 38 C CA -0.132 58.685 59.018 -0.335 0.000 1.727 38 C CB -0.323 27.155 27.740 -0.436 0.000 1.932 38 C HN 0.585 nan 8.230 nan 0.000 0.563 39 K N 1.766 122.112 120.400 -0.090 0.000 2.113 39 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 39 K C -0.753 175.776 176.600 -0.118 0.000 1.047 39 K CA 1.611 57.855 56.287 -0.073 0.000 0.928 39 K CB -0.998 31.481 32.500 -0.035 0.000 0.716 39 K HN 0.394 nan 8.250 nan 0.000 0.446 40 P HA -0.118 nan 4.420 nan 0.000 0.226 40 P C 0.207 177.155 177.300 -0.587 0.000 1.153 40 P CA 1.143 63.977 63.100 -0.443 0.000 0.777 40 P CB 0.066 31.371 31.700 -0.658 0.000 0.794 41 Y N -1.650 118.637 120.300 -0.021 0.000 2.467 41 Y HA 0.260 4.810 4.550 -0.000 0.000 0.250 41 Y C 0.705 176.617 175.900 0.021 0.000 1.155 41 Y CA -0.330 57.793 58.100 0.039 0.000 1.249 41 Y CB 0.586 39.111 38.460 0.109 0.000 1.146 41 Y HN -0.187 nan 8.280 nan 0.000 0.524 42 I N 0.707 121.290 120.570 0.022 0.000 2.503 42 I HA 0.144 4.314 4.170 -0.000 0.000 0.282 42 I C -0.164 175.923 176.117 -0.050 0.000 1.059 42 I CA -0.258 61.013 61.300 -0.048 0.000 1.081 42 I CB 1.646 39.539 38.000 -0.178 0.000 1.210 42 I HN 0.095 nan 8.210 nan 0.000 0.450 43 D N 4.488 124.852 120.400 -0.060 0.000 2.455 43 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 43 D C 0.272 176.546 176.300 -0.044 0.000 1.070 43 D CA 0.955 54.923 54.000 -0.053 0.000 0.881 43 D CB 1.068 41.825 40.800 -0.072 0.000 1.087 43 D HN 0.407 nan 8.370 nan 0.000 0.498 44 K N 0.041 120.387 120.400 -0.090 0.000 2.375 44 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 44 K C -0.727 175.890 176.600 0.028 0.000 0.942 44 K CA -0.696 55.546 56.287 -0.074 0.000 0.806 44 K CB 3.041 35.334 32.500 -0.344 0.000 1.227 44 K HN -0.133 nan 8.250 nan 0.000 0.430 45 I N 2.928 123.586 120.570 0.147 0.000 2.441 45 I HA 0.134 4.304 4.170 -0.000 0.000 0.295 45 I C 0.435 176.714 176.117 0.270 0.000 0.994 45 I CA -0.518 60.864 61.300 0.138 0.000 1.144 45 I CB 1.741 39.689 38.000 -0.087 0.000 1.314 45 I HN 0.559 nan 8.210 nan 0.000 0.445 46 L N 7.565 128.898 121.223 0.183 0.000 2.121 46 L HA 0.275 4.615 4.340 -0.000 0.000 0.200 46 L C 0.029 176.896 176.870 -0.006 0.000 1.077 46 L CA 1.580 56.505 54.840 0.142 0.000 0.766 46 L CB 0.266 42.352 42.059 0.045 0.000 0.931 46 L HN 0.394 nan 8.230 nan 0.000 0.452 47 L N 1.102 122.206 121.223 -0.198 0.000 2.377 47 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 47 L C -2.345 174.289 176.870 -0.392 0.000 0.991 47 L CA -2.018 52.607 54.840 -0.358 0.000 0.851 47 L CB 1.239 42.965 42.059 -0.555 0.000 1.218 47 L HN -0.053 nan 8.230 nan 0.000 0.420 48 P HA 0.013 nan 4.420 nan 0.000 0.267 48 P C 0.977 178.197 177.300 -0.133 0.000 1.200 48 P CA 0.054 62.856 63.100 -0.495 0.000 0.772 48 P CB 0.950 32.240 31.700 -0.684 0.000 0.855 49 G N 2.467 111.308 108.800 0.068 0.000 2.462 49 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 49 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 49 G C 1.629 176.532 174.900 0.005 0.000 1.121 49 G CA 0.877 45.930 45.100 -0.079 0.000 0.758 49 G HN 0.632 nan 8.290 nan 0.000 0.559 50 G N 0.449 109.282 108.800 0.054 0.000 2.448 50 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.218 50 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.218 50 G C 1.652 176.597 174.900 0.074 0.000 1.135 50 G CA 0.779 45.925 45.100 0.075 0.000 0.784 50 G HN 0.388 nan 8.290 nan 0.000 0.543 51 L N 0.864 122.118 121.223 0.050 0.000 2.093 51 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 51 L C 2.854 179.868 176.870 0.240 0.000 1.085 51 L CA 1.192 56.099 54.840 0.111 0.000 0.755 51 L CB -0.376 41.718 42.059 0.058 0.000 0.904 51 L HN 0.059 nan 8.230 nan 0.000 0.435 52 V N -0.079 119.947 119.914 0.186 0.000 2.287 52 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 52 V C 2.579 178.798 176.094 0.208 0.000 1.053 52 V CA 2.241 64.706 62.300 0.276 0.000 1.027 52 V CB -0.700 31.198 31.823 0.124 0.000 0.646 52 V HN 0.464 nan 8.190 nan 0.000 0.447 53 K N -0.309 120.179 120.400 0.148 0.000 2.057 53 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 53 K C 1.924 178.546 176.600 0.035 0.000 1.049 53 K CA 1.725 58.104 56.287 0.155 0.000 0.931 53 K CB -0.344 32.264 32.500 0.180 0.000 0.714 53 K HN 0.454 nan 8.250 nan 0.000 0.440 54 D N 0.268 120.687 120.400 0.033 0.000 2.144 54 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 54 D C 1.993 178.241 176.300 -0.086 0.000 0.984 54 D CA 0.919 54.899 54.000 -0.033 0.000 0.834 54 D CB 0.043 40.850 40.800 0.012 0.000 0.955 54 D HN 0.053 nan 8.370 nan 0.000 0.465 55 R N 0.432 120.900 120.500 -0.053 0.000 2.115 55 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 55 R C 2.351 178.580 176.300 -0.120 0.000 1.100 55 R CA 0.252 56.257 56.100 -0.158 0.000 0.980 55 R CB -0.771 29.275 30.300 -0.424 0.000 0.875 55 R HN 0.172 nan 8.270 nan 0.000 0.445 56 V N 1.171 121.055 119.914 -0.049 0.000 2.407 56 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 56 V C 2.411 178.325 176.094 -0.301 0.000 1.055 56 V CA 1.782 64.072 62.300 -0.017 0.000 1.049 56 V CB -0.479 31.452 31.823 0.179 0.000 0.662 56 V HN 0.377 nan 8.190 nan 0.000 0.455 57 E N 0.478 120.297 120.200 -0.636 0.000 2.077 57 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 57 E C 2.210 178.644 176.600 -0.275 0.000 0.989 57 E CA 1.576 57.513 56.400 -0.772 0.000 0.800 57 E CB -0.012 29.279 29.700 -0.682 0.000 0.746 57 E HN 0.438 nan 8.360 nan 0.000 0.452 58 K N 0.835 121.133 120.400 -0.171 0.000 2.025 58 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 58 K C 2.096 178.708 176.600 0.019 0.000 1.049 58 K CA 1.223 57.484 56.287 -0.043 0.000 0.933 58 K CB -0.504 31.963 32.500 -0.054 0.000 0.714 58 K HN 0.184 nan 8.250 nan 0.000 0.438 59 L N 0.160 121.376 121.223 -0.011 0.000 2.042 59 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 59 L C 2.479 179.328 176.870 -0.034 0.000 1.076 59 L CA 1.449 56.309 54.840 0.033 0.000 0.749 59 L CB -0.778 41.336 42.059 0.091 0.000 0.893 59 L HN 0.284 nan 8.230 nan 0.000 0.432 60 A N -0.735 122.054 122.820 -0.052 0.000 1.908 60 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 60 A C 2.190 179.775 177.584 0.002 0.000 1.181 60 A CA 1.690 53.690 52.037 -0.061 0.000 0.627 60 A CB -0.924 18.063 19.000 -0.022 0.000 0.818 60 A HN 0.447 nan 8.150 nan 0.000 0.445 61 Y N 1.265 121.535 120.300 -0.051 0.000 2.145 61 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 61 Y C 1.976 177.902 175.900 0.042 0.000 1.145 61 Y CA 2.023 60.128 58.100 0.009 0.000 1.148 61 Y CB -0.280 38.169 38.460 -0.017 0.000 0.981 61 Y HN 0.381 nan 8.280 nan 0.000 0.507 62 D N 0.111 120.513 120.400 0.003 0.000 2.123 62 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 62 D C 2.326 178.563 176.300 -0.105 0.000 0.992 62 D CA 1.969 55.970 54.000 0.003 0.000 0.833 62 D CB -0.458 40.452 40.800 0.184 0.000 0.954 62 D HN 0.441 nan 8.370 nan 0.000 0.455 63 I N 0.111 120.491 120.570 -0.317 0.000 2.252 63 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 63 I C 2.356 178.415 176.117 -0.096 0.000 1.102 63 I CA 1.001 62.017 61.300 -0.473 0.000 1.385 63 I CB -0.219 37.431 38.000 -0.583 0.000 1.064 63 I HN 0.058 nan 8.210 nan 0.000 0.414 64 H N 1.035 120.001 119.070 -0.174 0.000 2.387 64 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 64 H C 2.334 177.605 175.328 -0.096 0.000 1.090 64 H CA 1.796 57.794 56.048 -0.084 0.000 1.332 64 H CB -0.007 29.684 29.762 -0.119 0.000 1.386 64 H HN 0.098 nan 8.280 nan 0.000 0.516 65 R N -0.575 119.725 120.500 -0.333 0.000 2.066 65 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 65 R C 2.040 178.224 176.300 -0.192 0.000 1.131 65 R CA 1.890 57.794 56.100 -0.328 0.000 0.955 65 R CB -0.322 29.790 30.300 -0.313 0.000 0.851 65 R HN 0.328 nan 8.270 nan 0.000 0.432 66 T N -0.443 114.008 114.554 -0.171 0.000 2.746 66 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 66 T C 0.744 175.224 174.700 -0.367 0.000 1.039 66 T CA 1.486 63.426 62.100 -0.266 0.000 1.142 66 T CB -0.198 68.494 68.868 -0.295 0.000 0.866 66 T HN 0.366 nan 8.240 nan 0.000 0.444 67 Y N -0.505 119.754 120.300 -0.070 0.000 2.555 67 Y HA 0.395 4.945 4.550 -0.000 0.000 0.259 67 Y C 0.352 176.204 175.900 -0.081 0.000 1.179 67 Y CA -1.439 56.609 58.100 -0.088 0.000 1.230 67 Y CB -0.028 38.391 38.460 -0.069 0.000 1.146 67 Y HN 0.080 nan 8.280 nan 0.000 0.526 68 F N 1.634 121.479 119.950 -0.175 0.000 2.612 68 F HA 0.286 4.813 4.527 -0.000 0.000 0.389 68 F C 1.355 177.107 175.800 -0.080 0.000 1.055 68 F CA 1.217 59.081 58.000 -0.227 0.000 1.232 68 F CB 0.329 39.138 39.000 -0.319 0.000 1.044 68 F HN 0.365 nan 8.300 nan 0.000 0.560 69 G N 3.394 111.773 108.800 -0.702 0.000 2.205 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 69 G C 0.121 174.921 174.900 -0.166 0.000 0.980 69 G CA 0.225 45.036 45.100 -0.481 0.000 0.632 69 G HN 0.594 nan 8.290 nan 0.000 0.533 70 E N 0.523 120.683 120.200 -0.066 0.000 2.227 70 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 70 E C 0.077 176.738 176.600 0.102 0.000 0.990 70 E CA -0.733 55.696 56.400 0.048 0.000 0.856 70 E CB 1.307 31.029 29.700 0.036 0.000 1.159 70 E HN 0.495 nan 8.360 nan 0.000 0.401 71 E N 1.921 122.239 120.200 0.196 0.000 2.257 71 E HA 0.183 4.533 4.350 -0.000 0.000 0.278 71 E C -1.075 175.681 176.600 0.260 0.000 1.049 71 E CA -0.397 56.142 56.400 0.232 0.000 0.876 71 E CB 0.404 30.276 29.700 0.288 0.000 1.035 71 E HN 0.130 nan 8.360 nan 0.000 0.419 72 L N 5.910 127.214 121.223 0.134 0.000 2.346 72 L HA 0.352 4.692 4.340 -0.000 0.000 0.276 72 L C -1.408 175.469 176.870 0.011 0.000 1.006 72 L CA -0.574 54.284 54.840 0.030 0.000 0.817 72 L CB 1.674 43.623 42.059 -0.184 0.000 1.272 72 L HN 0.589 nan 8.230 nan 0.000 0.421 73 H N 6.586 125.778 119.070 0.203 0.000 2.638 73 H HA 0.449 5.005 4.556 -0.000 0.000 0.317 73 H C -0.857 174.606 175.328 0.225 0.000 1.006 73 H CA -0.416 55.850 56.048 0.363 0.000 1.222 73 H CB 1.519 31.517 29.762 0.393 0.000 1.419 73 H HN 0.525 nan 8.280 nan 0.000 0.489 74 I N 5.131 125.895 120.570 0.324 0.000 2.321 74 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 74 I C 0.342 176.623 176.117 0.272 0.000 0.998 74 I CA -0.450 60.967 61.300 0.195 0.000 1.227 74 I CB 1.330 39.362 38.000 0.053 0.000 1.368 74 I HN 0.345 nan 8.210 nan 0.000 0.466 75 I N 6.085 126.729 120.570 0.123 0.000 2.315 75 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 75 I C -0.022 176.009 176.117 -0.144 0.000 1.006 75 I CA -0.309 60.986 61.300 -0.009 0.000 1.265 75 I CB 1.375 39.308 38.000 -0.112 0.000 1.387 75 I HN 0.639 nan 8.210 nan 0.000 0.475 76 C N 8.530 127.535 119.300 -0.492 0.000 2.223 76 C HA 0.436 4.896 4.460 -0.000 0.000 0.324 76 C C 0.518 175.260 174.990 -0.415 0.000 1.196 76 C CA -0.812 57.713 59.018 -0.822 0.000 1.628 76 C CB -1.121 25.518 27.740 -1.835 0.000 2.229 76 C HN 0.619 nan 8.230 nan 0.000 0.486 77 I N 6.552 126.951 120.570 -0.284 0.000 2.671 77 I HA -0.021 4.149 4.170 -0.000 0.000 0.285 77 I C 0.669 176.705 176.117 -0.134 0.000 1.148 77 I CA 0.022 61.187 61.300 -0.225 0.000 1.386 77 I CB 0.196 38.062 38.000 -0.224 0.000 1.406 77 I HN 0.605 nan 8.210 nan 0.000 0.540 78 L N 9.219 130.400 121.223 -0.071 0.000 2.706 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.282 78 L C 0.102 176.969 176.870 -0.005 0.000 1.219 78 L CA 1.483 56.318 54.840 -0.009 0.000 0.935 78 L CB -0.425 41.651 42.059 0.028 0.000 1.204 78 L HN 0.503 nan 8.230 nan 0.000 0.491 79 K N 3.128 123.531 120.400 0.005 0.000 2.469 79 K HA 0.645 4.965 4.320 -0.000 0.000 0.268 79 K C -0.029 176.589 176.600 0.030 0.000 1.027 79 K CA -0.200 56.100 56.287 0.022 0.000 0.893 79 K CB 1.297 33.817 32.500 0.034 0.000 1.460 79 K HN 0.573 nan 8.250 nan 0.000 0.449 80 G N -0.212 108.605 108.800 0.028 0.000 2.543 80 G HA2 0.185 4.145 3.960 -0.000 0.000 0.267 80 G HA3 0.185 4.145 3.960 -0.000 0.000 0.267 80 G C 0.650 175.573 174.900 0.037 0.000 1.406 80 G CA -0.257 44.857 45.100 0.023 0.000 1.048 80 G HN 0.398 nan 8.290 nan 0.000 0.548 81 S N -0.559 115.156 115.700 0.025 0.000 2.419 81 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 81 S C 2.048 176.663 174.600 0.025 0.000 1.019 81 S CA 1.101 59.316 58.200 0.027 0.000 0.982 81 S CB -0.146 63.061 63.200 0.013 0.000 0.789 81 S HN 0.484 nan 8.310 nan 0.000 0.490 82 R N 1.210 121.721 120.500 0.018 0.000 2.334 82 R HA 0.199 4.539 4.340 -0.000 0.000 0.220 82 R C 1.140 177.441 176.300 0.001 0.000 0.917 82 R CA -0.105 55.996 56.100 0.002 0.000 1.073 82 R CB 0.035 30.330 30.300 -0.009 0.000 1.056 82 R HN 0.287 nan 8.270 nan 0.000 0.506 83 G N 0.312 109.135 108.800 0.038 0.000 2.614 83 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.239 83 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.239 83 G C 0.330 175.299 174.900 0.115 0.000 1.240 83 G CA -0.446 44.695 45.100 0.067 0.000 0.842 83 G HN 0.213 nan 8.290 nan 0.000 0.584 84 F N 2.050 121.991 119.950 -0.014 0.000 2.161 84 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 84 F C 2.002 177.860 175.800 0.096 0.000 1.089 84 F CA 1.576 59.587 58.000 0.017 0.000 1.282 84 F CB -0.382 38.623 39.000 0.008 0.000 1.010 84 F HN 0.458 nan 8.300 nan 0.000 0.485 85 F N 1.625 121.424 119.950 -0.252 0.000 2.126 85 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 85 F C 2.182 177.838 175.800 -0.239 0.000 1.096 85 F CA 2.132 59.929 58.000 -0.339 0.000 1.255 85 F CB -0.703 38.207 39.000 -0.149 0.000 0.997 85 F HN -0.044 nan 8.300 nan 0.000 0.479 86 N N 0.816 119.548 118.700 0.053 0.000 2.120 86 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 86 N C 1.889 177.297 175.510 -0.169 0.000 1.024 86 N CA 1.584 54.608 53.050 -0.044 0.000 0.852 86 N CB -0.767 37.752 38.487 0.052 0.000 1.003 86 N HN 0.356 nan 8.380 nan 0.000 0.424 87 L N 0.890 122.035 121.223 -0.130 0.000 2.056 87 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 87 L C 2.100 178.900 176.870 -0.117 0.000 1.078 87 L CA 1.016 55.798 54.840 -0.096 0.000 0.749 87 L CB -0.744 41.344 42.059 0.050 0.000 0.901 87 L HN 0.073 nan 8.230 nan 0.000 0.433 88 L N -0.740 120.290 121.223 -0.323 0.000 2.017 88 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 88 L C 2.323 178.986 176.870 -0.346 0.000 1.073 88 L CA 1.740 56.363 54.840 -0.362 0.000 0.745 88 L CB -0.558 41.035 42.059 -0.777 0.000 0.894 88 L HN 0.214 nan 8.230 nan 0.000 0.432 89 I N -0.288 119.963 120.570 -0.531 0.000 2.286 89 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 89 I C 2.258 178.240 176.117 -0.225 0.000 1.115 89 I CA 1.337 62.346 61.300 -0.485 0.000 1.392 89 I CB -1.381 36.240 38.000 -0.632 0.000 1.065 89 I HN 0.408 nan 8.210 nan 0.000 0.418 90 D N 0.523 120.784 120.400 -0.230 0.000 2.104 90 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 90 D C 2.247 178.412 176.300 -0.225 0.000 0.994 90 D CA 1.670 55.529 54.000 -0.235 0.000 0.830 90 D CB -0.118 40.476 40.800 -0.343 0.000 0.959 90 D HN 0.375 nan 8.370 nan 0.000 0.452 91 Y N 0.317 120.554 120.300 -0.105 0.000 2.200 91 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 91 Y C 2.566 178.422 175.900 -0.074 0.000 1.137 91 Y CA 0.426 58.483 58.100 -0.073 0.000 1.163 91 Y CB -0.174 38.250 38.460 -0.061 0.000 0.988 91 Y HN -0.050 nan 8.280 nan 0.000 0.518 92 L N -0.649 120.590 121.223 0.026 0.000 2.079 92 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 92 L C 2.678 179.641 176.870 0.155 0.000 1.081 92 L CA 1.067 55.901 54.840 -0.009 0.000 0.752 92 L CB -0.766 41.107 42.059 -0.309 0.000 0.896 92 L HN 0.256 nan 8.230 nan 0.000 0.433 93 A N -0.462 122.454 122.820 0.159 0.000 1.898 93 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 93 A C 2.367 179.909 177.584 -0.070 0.000 1.181 93 A CA 2.244 54.339 52.037 0.096 0.000 0.620 93 A CB -0.839 18.171 19.000 0.016 0.000 0.819 93 A HN 0.376 nan 8.150 nan 0.000 0.442 94 T N 0.368 114.876 114.554 -0.076 0.000 2.746 94 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 94 T C 1.786 176.405 174.700 -0.135 0.000 1.039 94 T CA 1.519 63.528 62.100 -0.153 0.000 1.142 94 T CB -0.407 68.444 68.868 -0.029 0.000 0.866 94 T HN 0.423 nan 8.240 nan 0.000 0.444 95 I N 1.015 121.569 120.570 -0.028 0.000 2.226 95 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 95 I C 2.844 178.907 176.117 -0.091 0.000 1.100 95 I CA 1.340 62.603 61.300 -0.061 0.000 1.374 95 I CB -0.394 37.509 38.000 -0.162 0.000 1.057 95 I HN 0.292 nan 8.210 nan 0.000 0.413 96 Q N 1.429 121.200 119.800 -0.048 0.000 2.124 96 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 96 Q C 2.231 178.179 176.000 -0.087 0.000 0.977 96 Q CA 1.666 57.462 55.803 -0.012 0.000 0.850 96 Q CB -0.023 28.717 28.738 0.003 0.000 0.901 96 Q HN 0.340 nan 8.270 nan 0.000 0.429 97 K N -0.690 119.574 120.400 -0.226 0.000 2.211 97 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 97 K C 0.022 176.471 176.600 -0.252 0.000 1.050 97 K CA 1.018 57.096 56.287 -0.348 0.000 0.945 97 K CB 0.169 32.301 32.500 -0.614 0.000 0.732 97 K HN 0.362 nan 8.250 nan 0.000 0.451 98 Y N -0.084 120.217 120.300 0.003 0.000 2.634 98 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 98 Y C 1.275 177.195 175.900 0.033 0.000 0.996 98 Y CA -0.682 57.426 58.100 0.013 0.000 1.165 98 Y CB 0.826 39.289 38.460 0.005 0.000 1.194 98 Y HN 0.094 nan 8.280 nan 0.000 0.585 99 S N -1.022 114.780 115.700 0.171 0.000 2.461 99 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 99 S C 1.898 176.644 174.600 0.244 0.000 1.005 99 S CA 0.990 59.315 58.200 0.209 0.000 0.942 99 S CB 0.136 63.530 63.200 0.323 0.000 0.776 99 S HN 0.756 nan 8.310 nan 0.000 0.514 100 G N 1.029 109.947 108.800 0.196 0.000 2.238 100 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 100 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 100 G C 0.488 175.493 174.900 0.175 0.000 0.996 100 G CA -0.023 45.178 45.100 0.168 0.000 0.632 100 G HN 0.404 nan 8.290 nan 0.000 0.503 101 R N 0.368 120.992 120.500 0.206 0.000 2.711 101 R HA 0.342 4.682 4.340 -0.000 0.000 0.350 101 R C 0.724 177.072 176.300 0.081 0.000 1.146 101 R CA -0.069 56.120 56.100 0.148 0.000 1.190 101 R CB 0.435 30.848 30.300 0.188 0.000 1.312 101 R HN 0.413 nan 8.270 nan 0.000 0.635 102 E N -0.078 120.165 120.200 0.071 0.000 2.409 102 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 102 E C 1.413 178.013 176.600 -0.000 0.000 1.024 102 E CA 1.380 57.797 56.400 0.030 0.000 0.861 102 E CB 0.247 29.965 29.700 0.030 0.000 0.788 102 E HN 0.281 nan 8.360 nan 0.000 0.521 103 S N -1.258 114.446 115.700 0.007 0.000 2.511 103 S HA 0.054 4.524 4.470 -0.000 0.000 0.214 103 S C 1.531 176.123 174.600 -0.012 0.000 0.997 103 S CA 0.195 58.392 58.200 -0.005 0.000 0.908 103 S CB 0.263 63.465 63.200 0.004 0.000 0.803 103 S HN 0.155 nan 8.310 nan 0.000 0.504 104 S N 0.956 116.647 115.700 -0.015 0.000 2.578 104 S HA 0.478 4.948 4.470 -0.000 0.000 0.231 104 S C 0.156 174.718 174.600 -0.063 0.000 0.994 104 S CA 0.024 58.207 58.200 -0.028 0.000 0.956 104 S CB 0.124 63.316 63.200 -0.014 0.000 0.870 104 S HN 0.850 nan 8.310 nan 0.000 0.494 105 V N -0.921 118.945 119.914 -0.079 0.000 2.709 105 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 105 V C -3.083 172.963 176.094 -0.081 0.000 1.062 105 V CA -2.436 59.796 62.300 -0.114 0.000 0.901 105 V CB 1.592 33.286 31.823 -0.215 0.000 1.003 105 V HN 0.084 nan 8.190 nan 0.000 0.425 106 P HA 0.404 nan 4.420 nan 0.000 0.276 106 P C -2.617 174.612 177.300 -0.120 0.000 1.243 106 P CA -0.868 62.195 63.100 -0.062 0.000 0.768 106 P CB 0.419 32.132 31.700 0.022 0.000 0.856 107 P HA 0.091 nan 4.420 nan 0.000 0.272 107 P C 0.087 177.120 177.300 -0.445 0.000 1.223 107 P CA -0.216 62.667 63.100 -0.362 0.000 0.784 107 P CB 0.167 31.580 31.700 -0.477 0.000 0.923 108 F N 0.030 119.825 119.950 -0.259 0.000 2.539 108 F HA 0.445 4.972 4.527 -0.000 0.000 0.340 108 F C -0.327 175.241 175.800 -0.386 0.000 1.185 108 F CA -0.705 57.150 58.000 -0.242 0.000 1.333 108 F CB -0.394 38.514 39.000 -0.152 0.000 1.152 108 F HN 0.056 nan 8.300 nan 0.000 0.602 109 F N 0.418 120.404 119.950 0.060 0.000 2.469 109 F HA 0.424 4.951 4.527 -0.000 0.000 0.332 109 F C -0.113 175.732 175.800 0.075 0.000 1.103 109 F CA -0.764 57.212 58.000 -0.040 0.000 0.979 109 F CB 1.722 40.603 39.000 -0.199 0.000 1.137 109 F HN 0.517 nan 8.300 nan 0.000 0.463 110 E N 2.897 123.198 120.200 0.167 0.000 2.175 110 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 110 E C -1.006 175.474 176.600 -0.200 0.000 0.969 110 E CA -0.702 55.771 56.400 0.121 0.000 0.796 110 E CB 1.346 31.189 29.700 0.239 0.000 1.104 110 E HN 0.524 nan 8.360 nan 0.000 0.395 111 H N 1.798 120.839 119.070 -0.049 0.000 2.690 111 H HA 0.286 4.842 4.556 -0.000 0.000 0.368 111 H C -1.118 173.904 175.328 -0.511 0.000 1.150 111 H CA -0.693 55.315 56.048 -0.066 0.000 1.174 111 H CB 1.360 31.299 29.762 0.295 0.000 1.684 111 H HN 0.513 nan 8.280 nan 0.000 0.538 112 Y N 0.783 121.195 120.300 0.186 0.000 2.328 112 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 112 Y C -0.124 175.823 175.900 0.078 0.000 0.958 112 Y CA -0.627 57.493 58.100 0.032 0.000 1.167 112 Y CB 1.675 40.137 38.460 0.004 0.000 1.151 112 Y HN 0.197 nan 8.280 nan 0.000 0.470 113 V N 4.164 124.140 119.914 0.104 0.000 2.876 113 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 113 V C -0.382 175.744 176.094 0.053 0.000 1.085 113 V CA -1.351 61.020 62.300 0.118 0.000 0.945 113 V CB 2.039 33.935 31.823 0.121 0.000 1.017 113 V HN 0.602 nan 8.190 nan 0.000 0.428 114 R N 2.128 122.706 120.500 0.130 0.000 2.500 114 R HA 0.481 4.821 4.340 -0.000 0.000 0.275 114 R C 1.036 177.414 176.300 0.130 0.000 1.051 114 R CA -0.557 55.634 56.100 0.151 0.000 1.088 114 R CB 0.926 31.403 30.300 0.295 0.000 1.063 114 R HN 0.656 nan 8.270 nan 0.000 0.511 115 L N 1.019 122.310 121.223 0.112 0.000 2.056 115 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 115 L C 0.694 177.694 176.870 0.217 0.000 1.078 115 L CA 1.729 56.641 54.840 0.120 0.000 0.749 115 L CB -0.062 42.062 42.059 0.108 0.000 0.901 115 L HN 0.389 nan 8.230 nan 0.000 0.433 116 K N -0.648 119.801 120.400 0.082 0.000 2.258 116 K HA 0.274 4.594 4.320 -0.000 0.000 0.236 116 K C 0.042 176.459 176.600 -0.305 0.000 1.008 116 K CA -0.485 55.689 56.287 -0.189 0.000 0.869 116 K CB 1.557 33.787 32.500 -0.451 0.000 1.171 116 K HN -0.123 nan 8.250 nan 0.000 0.447 117 S N 1.152 116.669 115.700 -0.304 0.000 2.681 117 S HA 0.216 4.686 4.470 -0.000 0.000 0.313 117 S C -0.614 173.834 174.600 -0.254 0.000 1.137 117 S CA -0.623 57.470 58.200 -0.179 0.000 1.045 117 S CB -0.686 62.463 63.200 -0.086 0.000 1.208 117 S HN 0.389 nan 8.310 nan 0.000 0.523 118 Y N 1.552 121.885 120.300 0.055 0.000 2.480 118 Y HA 0.370 4.920 4.550 -0.000 0.000 0.323 118 Y C 0.908 176.830 175.900 0.038 0.000 1.267 118 Y CA -1.349 56.777 58.100 0.044 0.000 1.336 118 Y CB 0.822 39.309 38.460 0.045 0.000 1.361 118 Y HN 0.622 nan 8.280 nan 0.000 0.518 119 Q N 1.563 121.492 119.800 0.215 0.000 2.311 119 Q HA 0.089 4.429 4.340 -0.000 0.000 0.272 119 Q C -0.546 175.521 176.000 0.113 0.000 1.012 119 Q CA -0.766 55.110 55.803 0.121 0.000 0.891 119 Q CB 0.284 29.075 28.738 0.088 0.000 1.201 119 Q HN 0.696 nan 8.270 nan 0.000 0.391 120 N N 2.271 121.023 118.700 0.086 0.000 2.353 120 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 120 N C -0.602 174.941 175.510 0.056 0.000 1.240 120 N CA 0.332 53.428 53.050 0.076 0.000 0.862 120 N CB 0.647 39.170 38.487 0.060 0.000 1.086 120 N HN 0.748 nan 8.380 nan 0.000 0.453 121 D N 0.290 120.719 120.400 0.048 0.000 2.559 121 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 121 D C -0.624 175.690 176.300 0.024 0.000 1.226 121 D CA -0.488 53.529 54.000 0.028 0.000 0.830 121 D CB -0.679 40.129 40.800 0.014 0.000 1.028 121 D HN 0.347 nan 8.370 nan 0.000 0.492 122 N N 0.748 119.466 118.700 0.030 0.000 2.424 122 N HA 0.385 5.125 4.740 -0.000 0.000 0.257 122 N C 0.013 175.533 175.510 0.017 0.000 1.250 122 N CA 0.139 53.205 53.050 0.026 0.000 0.946 122 N CB 1.472 39.980 38.487 0.034 0.000 1.175 122 N HN 0.360 nan 8.380 nan 0.000 0.477 123 S N -1.708 114.000 115.700 0.013 0.000 2.567 123 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 123 S C -0.899 173.705 174.600 0.008 0.000 1.152 123 S CA -0.973 57.233 58.200 0.009 0.000 0.835 123 S CB 0.651 63.855 63.200 0.005 0.000 1.115 123 S HN 0.323 nan 8.310 nan 0.000 0.459 124 T N 1.972 116.529 114.554 0.006 0.000 2.831 124 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 124 T C 1.571 176.272 174.700 0.002 0.000 0.981 124 T CA 1.323 63.427 62.100 0.005 0.000 1.174 124 T CB -0.226 68.645 68.868 0.004 0.000 0.929 124 T HN 2.029 nan 8.240 nan 0.000 0.532 125 G N 2.795 111.596 108.800 0.003 0.000 2.199 125 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 125 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 125 G C 0.103 174.999 174.900 -0.007 0.000 0.982 125 G CA -0.284 44.814 45.100 -0.002 0.000 0.632 125 G HN 0.629 nan 8.290 nan 0.000 0.529 126 Q N -0.504 119.292 119.800 -0.005 0.000 2.204 126 Q HA 0.660 5.000 4.340 -0.000 0.000 0.254 126 Q C 0.242 176.234 176.000 -0.013 0.000 0.981 126 Q CA -1.105 54.690 55.803 -0.013 0.000 0.897 126 Q CB 1.753 30.484 28.738 -0.011 0.000 1.273 126 Q HN 0.454 nan 8.270 nan 0.000 0.464 127 L N 1.060 122.262 121.223 -0.034 0.000 2.540 127 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 127 L C -0.295 176.579 176.870 0.006 0.000 1.212 127 L CA 0.862 55.674 54.840 -0.046 0.000 0.893 127 L CB 0.340 42.322 42.059 -0.128 0.000 1.138 127 L HN 0.463 nan 8.230 nan 0.000 0.491 128 T N 5.246 119.831 114.554 0.052 0.000 2.752 128 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 128 T C -0.218 174.570 174.700 0.147 0.000 0.923 128 T CA -0.245 61.913 62.100 0.096 0.000 1.112 128 T CB 0.220 69.160 68.868 0.119 0.000 0.884 128 T HN 0.398 nan 8.240 nan 0.000 0.525 129 V N 6.174 126.161 119.914 0.122 0.000 2.378 129 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 129 V C 0.080 176.264 176.094 0.150 0.000 1.016 129 V CA -0.858 61.533 62.300 0.152 0.000 0.840 129 V CB 1.335 33.222 31.823 0.106 0.000 0.994 129 V HN 0.739 nan 8.190 nan 0.000 0.431 130 L N 4.415 125.749 121.223 0.186 0.000 2.350 130 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 130 L C 1.010 177.991 176.870 0.185 0.000 1.099 130 L CA 0.191 55.134 54.840 0.172 0.000 0.808 130 L CB 1.565 43.745 42.059 0.202 0.000 1.149 130 L HN 0.882 nan 8.230 nan 0.000 0.442 131 S N -0.603 115.193 115.700 0.161 0.000 4.098 131 S HA -0.009 4.461 4.470 -0.000 0.000 0.193 131 S C 1.049 175.719 174.600 0.117 0.000 1.049 131 S CA 0.169 58.474 58.200 0.173 0.000 1.034 131 S CB -0.212 63.117 63.200 0.214 0.000 1.380 131 S HN 0.739 nan 8.310 nan 0.000 0.629 132 D N 1.646 122.097 120.400 0.085 0.000 2.183 132 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 132 D C -0.081 176.238 176.300 0.031 0.000 0.969 132 D CA 1.030 55.056 54.000 0.043 0.000 0.842 132 D CB -0.335 40.487 40.800 0.037 0.000 0.957 132 D HN 0.435 nan 8.370 nan 0.000 0.484 133 D N -0.024 120.399 120.400 0.038 0.000 2.440 133 D HA 0.232 4.872 4.640 -0.000 0.000 0.239 133 D C 0.223 176.534 176.300 0.019 0.000 1.084 133 D CA -0.597 53.410 54.000 0.012 0.000 0.843 133 D CB 1.260 42.057 40.800 -0.005 0.000 1.097 133 D HN 0.000 nan 8.370 nan 0.000 0.531 134 L N 2.934 124.170 121.223 0.022 0.000 2.818 134 L HA 0.101 4.441 4.340 -0.000 0.000 0.243 134 L C 1.934 178.795 176.870 -0.015 0.000 1.185 134 L CA -0.074 54.815 54.840 0.081 0.000 0.988 134 L CB 0.022 42.158 42.059 0.129 0.000 1.292 134 L HN 0.379 nan 8.230 nan 0.000 0.519 135 S N -0.112 115.533 115.700 -0.091 0.000 2.442 135 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 135 S C 1.795 176.260 174.600 -0.225 0.000 1.007 135 S CA 0.721 58.847 58.200 -0.123 0.000 0.965 135 S CB -0.386 62.755 63.200 -0.098 0.000 0.773 135 S HN 0.519 nan 8.310 nan 0.000 0.504 136 I N 0.152 120.486 120.570 -0.394 0.000 2.700 136 I HA -0.085 4.085 4.170 -0.000 0.000 0.261 136 I C 0.988 176.699 176.117 -0.675 0.000 1.219 136 I CA 1.128 62.099 61.300 -0.547 0.000 1.463 136 I CB -0.126 37.458 38.000 -0.694 0.000 1.092 136 I HN 0.284 nan 8.210 nan 0.000 0.452 137 F N 0.461 120.256 119.950 -0.259 0.000 2.797 137 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 137 F C 1.391 177.054 175.800 -0.228 0.000 1.130 137 F CA -0.278 57.547 58.000 -0.291 0.000 1.387 137 F CB -0.281 38.575 39.000 -0.240 0.000 1.107 137 F HN -0.100 nan 8.300 nan 0.000 0.577 138 R N 1.747 122.196 120.500 -0.085 0.000 2.538 138 R HA -0.116 4.224 4.340 -0.000 0.000 0.282 138 R C 0.319 176.561 176.300 -0.097 0.000 1.009 138 R CA 0.529 56.582 56.100 -0.080 0.000 1.063 138 R CB -0.075 30.173 30.300 -0.087 0.000 0.945 138 R HN 0.218 nan 8.270 nan 0.000 0.414 139 D N 1.527 121.876 120.400 -0.085 0.000 2.911 139 D HA -0.159 4.481 4.640 -0.000 0.000 0.227 139 D C -1.065 175.156 176.300 -0.132 0.000 1.164 139 D CA 1.314 55.254 54.000 -0.100 0.000 0.782 139 D CB -0.177 40.572 40.800 -0.085 0.000 1.094 139 D HN 0.392 nan 8.370 nan 0.000 0.425 140 K N 0.101 120.430 120.400 -0.118 0.000 2.221 140 K HA 0.367 4.687 4.320 -0.000 0.000 0.243 140 K C -0.030 176.538 176.600 -0.052 0.000 0.968 140 K CA -0.600 55.632 56.287 -0.091 0.000 0.846 140 K CB 0.886 33.304 32.500 -0.137 0.000 1.141 140 K HN 0.199 nan 8.250 nan 0.000 0.434 141 H N 1.044 120.218 119.070 0.174 0.000 2.782 141 H HA 0.217 4.773 4.556 -0.000 0.000 0.285 141 H C -0.401 175.015 175.328 0.146 0.000 1.093 141 H CA -0.217 55.946 56.048 0.192 0.000 1.410 141 H CB 0.324 30.235 29.762 0.249 0.000 1.439 141 H HN 0.044 nan 8.280 nan 0.000 0.469 142 V N 5.597 125.635 119.914 0.207 0.000 2.513 142 V HA 0.162 4.282 4.120 -0.000 0.000 0.299 142 V C -0.131 176.035 176.094 0.119 0.000 1.035 142 V CA -0.871 61.483 62.300 0.089 0.000 0.889 142 V CB 2.255 34.024 31.823 -0.091 0.000 0.988 142 V HN 0.403 nan 8.190 nan 0.000 0.440 143 L N 6.419 127.683 121.223 0.069 0.000 2.325 143 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 143 L C -0.656 176.286 176.870 0.119 0.000 1.004 143 L CA 0.107 55.028 54.840 0.135 0.000 0.823 143 L CB 1.202 43.289 42.059 0.048 0.000 1.236 143 L HN 0.552 nan 8.230 nan 0.000 0.415 144 I N 5.789 126.464 120.570 0.174 0.000 2.315 144 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 144 I C -0.610 175.614 176.117 0.178 0.000 1.006 144 I CA -0.654 60.735 61.300 0.149 0.000 1.265 144 I CB 1.613 39.747 38.000 0.224 0.000 1.387 144 I HN 0.278 nan 8.210 nan 0.000 0.475 145 V N 5.678 125.680 119.914 0.147 0.000 2.417 145 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 145 V C -0.301 175.909 176.094 0.194 0.000 1.024 145 V CA -0.515 61.924 62.300 0.231 0.000 0.861 145 V CB 1.662 33.661 31.823 0.293 0.000 0.985 145 V HN 0.654 nan 8.190 nan 0.000 0.436 146 E N 2.187 122.550 120.200 0.270 0.000 2.340 146 E HA 0.409 4.759 4.350 -0.000 0.000 0.273 146 E C 0.057 176.805 176.600 0.246 0.000 0.891 146 E CA -0.502 56.015 56.400 0.195 0.000 0.757 146 E CB 2.012 31.783 29.700 0.118 0.000 1.231 146 E HN 0.548 nan 8.360 nan 0.000 0.439 147 D N 1.759 122.266 120.400 0.179 0.000 2.117 147 D HA 0.047 4.687 4.640 -0.000 0.000 0.197 147 D C 0.425 176.790 176.300 0.109 0.000 0.987 147 D CA 1.229 55.304 54.000 0.125 0.000 0.829 147 D CB 0.289 41.127 40.800 0.063 0.000 0.961 147 D HN 0.412 nan 8.370 nan 0.000 0.460 148 I N -0.582 120.052 120.570 0.106 0.000 2.842 148 I HA 0.151 4.321 4.170 -0.000 0.000 0.297 148 I C -1.829 174.278 176.117 -0.017 0.000 1.380 148 I CA -0.700 60.617 61.300 0.027 0.000 1.018 148 I CB 2.331 40.315 38.000 -0.025 0.000 1.311 148 I HN -0.427 nan 8.210 nan 0.000 0.439 149 V N 6.466 126.349 119.914 -0.052 0.000 2.384 149 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 149 V C -0.174 175.864 176.094 -0.094 0.000 1.020 149 V CA -0.126 62.142 62.300 -0.053 0.000 0.850 149 V CB 1.295 33.093 31.823 -0.041 0.000 0.987 149 V HN 0.812 nan 8.190 nan 0.000 0.436 150 D N 3.059 123.400 120.400 -0.100 0.000 2.949 150 D HA -0.017 4.623 4.640 -0.000 0.000 0.247 150 D C 2.010 178.217 176.300 -0.155 0.000 1.552 150 D CA 1.385 55.315 54.000 -0.116 0.000 1.231 150 D CB 0.354 41.103 40.800 -0.085 0.000 0.990 150 D HN 0.537 nan 8.370 nan 0.000 0.270 151 T N -2.436 111.975 114.554 -0.238 0.000 2.951 151 T HA 0.216 4.566 4.350 -0.000 0.000 0.268 151 T C 1.686 176.129 174.700 -0.428 0.000 1.073 151 T CA 1.560 63.366 62.100 -0.491 0.000 1.134 151 T CB -0.154 68.078 68.868 -1.061 0.000 0.884 151 T HN 0.516 nan 8.240 nan 0.000 0.479 152 G N 0.401 109.074 108.800 -0.212 0.000 2.176 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 152 G C 0.696 175.681 174.900 0.140 0.000 0.979 152 G CA 0.242 45.321 45.100 -0.035 0.000 0.641 152 G HN 0.570 nan 8.290 nan 0.000 0.530 153 F N 0.865 120.856 119.950 0.068 0.000 2.146 153 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 153 F C 2.992 178.852 175.800 0.100 0.000 1.096 153 F CA 1.385 59.432 58.000 0.078 0.000 1.275 153 F CB -0.424 38.619 39.000 0.073 0.000 1.008 153 F HN 0.235 nan 8.300 nan 0.000 0.480 154 T N 1.189 115.910 114.554 0.279 0.000 2.635 154 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 154 T C 1.947 176.790 174.700 0.239 0.000 1.040 154 T CA 1.292 63.523 62.100 0.218 0.000 1.156 154 T CB -0.529 68.431 68.868 0.154 0.000 0.863 154 T HN 0.206 nan 8.240 nan 0.000 0.430 155 L N 0.507 121.865 121.223 0.226 0.000 2.313 155 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 155 L C 2.785 179.875 176.870 0.366 0.000 1.119 155 L CA 0.837 55.855 54.840 0.295 0.000 0.809 155 L CB -0.810 41.381 42.059 0.221 0.000 0.933 155 L HN 0.305 nan 8.230 nan 0.000 0.449 156 T N -0.432 114.295 114.554 0.289 0.000 2.737 156 T HA -0.146 4.203 4.350 -0.000 0.000 0.265 156 T C 1.716 176.549 174.700 0.222 0.000 1.038 156 T CA 1.269 63.535 62.100 0.277 0.000 1.144 156 T CB -0.043 68.964 68.868 0.232 0.000 0.866 156 T HN 0.395 nan 8.240 nan 0.000 0.434 157 E N 0.364 120.683 120.200 0.198 0.000 2.051 157 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 157 E C 1.913 178.592 176.600 0.131 0.000 0.991 157 E CA 0.985 57.466 56.400 0.134 0.000 0.799 157 E CB -0.284 29.491 29.700 0.126 0.000 0.748 157 E HN 0.430 nan 8.360 nan 0.000 0.449 158 F N 1.588 121.581 119.950 0.072 0.000 2.134 158 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 158 F C 2.174 177.964 175.800 -0.017 0.000 1.097 158 F CA 1.703 59.723 58.000 0.033 0.000 1.264 158 F CB -0.625 38.408 39.000 0.055 0.000 1.001 158 F HN -0.037 nan 8.300 nan 0.000 0.479 159 G N 0.131 108.935 108.800 0.006 0.000 2.469 159 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 159 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 159 G C 1.567 176.263 174.900 -0.340 0.000 1.150 159 G CA 1.029 45.950 45.100 -0.298 0.000 0.763 159 G HN 0.341 nan 8.290 nan 0.000 0.561 160 E N 0.577 120.683 120.200 -0.157 0.000 2.106 160 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 160 E C 2.726 179.209 176.600 -0.195 0.000 0.984 160 E CA 0.556 56.874 56.400 -0.136 0.000 0.806 160 E CB -0.282 29.384 29.700 -0.056 0.000 0.750 160 E HN 0.460 nan 8.360 nan 0.000 0.458 161 R N 0.237 120.587 120.500 -0.250 0.000 2.081 161 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 161 R C 2.450 178.547 176.300 -0.338 0.000 1.131 161 R CA 0.836 56.775 56.100 -0.269 0.000 0.960 161 R CB -0.418 29.708 30.300 -0.289 0.000 0.856 161 R HN 0.070 nan 8.270 nan 0.000 0.436 162 L N 1.576 122.478 121.223 -0.535 0.000 2.201 162 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 162 L C 1.716 178.414 176.870 -0.286 0.000 1.105 162 L CA 1.716 56.287 54.840 -0.447 0.000 0.775 162 L CB -0.116 41.573 42.059 -0.616 0.000 0.913 162 L HN -0.038 nan 8.230 nan 0.000 0.440 163 K N -0.734 119.499 120.400 -0.279 0.000 2.280 163 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 163 K C 1.946 178.467 176.600 -0.132 0.000 1.047 163 K CA 0.950 57.123 56.287 -0.190 0.000 0.942 163 K CB -0.218 32.178 32.500 -0.172 0.000 0.739 163 K HN 0.458 nan 8.250 nan 0.000 0.457 164 A N 0.851 123.592 122.820 -0.132 0.000 2.121 164 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 164 A C 1.987 179.524 177.584 -0.079 0.000 1.154 164 A CA 1.268 53.248 52.037 -0.095 0.000 0.679 164 A CB -0.307 18.638 19.000 -0.091 0.000 0.795 164 A HN 0.212 nan 8.150 nan 0.000 0.458 165 V N -4.138 115.726 119.914 -0.082 0.000 3.647 165 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 165 V C 1.088 177.147 176.094 -0.059 0.000 1.314 165 V CA 0.374 62.637 62.300 -0.061 0.000 1.125 165 V CB -0.987 30.810 31.823 -0.043 0.000 0.907 165 V HN 1.436 nan 8.190 nan 0.000 0.434 166 G N 1.727 110.486 108.800 -0.068 0.000 2.368 166 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.290 166 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.290 166 G C -1.636 173.228 174.900 -0.059 0.000 1.098 166 G CA -0.068 44.995 45.100 -0.061 0.000 1.073 166 G HN 0.654 nan 8.290 nan 0.000 0.511 167 P HA 0.204 nan 4.420 nan 0.000 0.274 167 P C 0.925 178.191 177.300 -0.057 0.000 1.237 167 P CA -0.379 62.688 63.100 -0.056 0.000 0.793 167 P CB 1.314 32.978 31.700 -0.061 0.000 0.977 168 K N 0.970 121.318 120.400 -0.085 0.000 2.025 168 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 168 K C 0.678 177.269 176.600 -0.014 0.000 1.049 168 K CA 1.305 57.525 56.287 -0.112 0.000 0.933 168 K CB -0.008 32.306 32.500 -0.311 0.000 0.714 168 K HN 0.707 nan 8.250 nan 0.000 0.438 169 S N -1.046 114.692 115.700 0.063 0.000 2.579 169 S HA 0.574 5.044 4.470 -0.000 0.000 0.272 169 S C -0.836 173.867 174.600 0.171 0.000 1.141 169 S CA -1.132 57.177 58.200 0.181 0.000 0.843 169 S CB 1.858 65.283 63.200 0.375 0.000 1.122 169 S HN 0.055 nan 8.310 nan 0.000 0.468 170 M N 1.696 121.403 119.600 0.179 0.000 2.213 170 M HA 0.534 5.014 4.480 -0.000 0.000 0.286 170 M C -0.563 175.934 176.300 0.329 0.000 1.008 170 M CA -0.281 55.131 55.300 0.187 0.000 0.937 170 M CB 2.516 35.129 32.600 0.022 0.000 1.600 170 M HN 0.734 nan 8.290 nan 0.000 0.450 171 R N 2.162 122.874 120.500 0.353 0.000 2.888 171 R HA 0.829 5.169 4.340 -0.000 0.000 0.264 171 R C -1.417 175.089 176.300 0.343 0.000 1.045 171 R CA -0.931 55.371 56.100 0.337 0.000 0.962 171 R CB 2.701 33.230 30.300 0.381 0.000 1.210 171 R HN 0.609 nan 8.270 nan 0.000 0.479 172 I N 0.863 121.585 120.570 0.253 0.000 2.498 172 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 172 I C -0.696 175.605 176.117 0.307 0.000 1.032 172 I CA -0.658 60.788 61.300 0.243 0.000 1.073 172 I CB 2.193 40.258 38.000 0.107 0.000 1.251 172 I HN 0.599 nan 8.210 nan 0.000 0.426 173 A N 3.961 126.994 122.820 0.356 0.000 2.331 173 A HA 0.839 5.159 4.320 -0.000 0.000 0.320 173 A C -0.506 177.314 177.584 0.393 0.000 1.138 173 A CA -0.487 51.806 52.037 0.427 0.000 0.790 173 A CB 1.632 20.893 19.000 0.435 0.000 1.206 173 A HN 0.606 nan 8.150 nan 0.000 0.470 174 T N 1.825 116.512 114.554 0.221 0.000 2.916 174 T HA 0.411 4.761 4.350 -0.000 0.000 0.305 174 T C 0.694 175.127 174.700 -0.446 0.000 1.119 174 T CA -0.515 61.563 62.100 -0.038 0.000 1.008 174 T CB 1.006 69.873 68.868 -0.002 0.000 1.129 174 T HN 0.541 nan 8.240 nan 0.000 0.480 175 L N 3.094 123.746 121.223 -0.951 0.000 2.072 175 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 175 L C 0.119 176.911 176.870 -0.130 0.000 1.079 175 L CA 1.118 55.522 54.840 -0.727 0.000 0.752 175 L CB 0.257 41.911 42.059 -0.676 0.000 0.906 175 L HN 0.416 nan 8.230 nan 0.000 0.436 176 V N -0.224 119.645 119.914 -0.075 0.000 2.876 176 V HA 0.270 4.390 4.120 -0.000 0.000 0.312 176 V C -0.763 175.293 176.094 -0.063 0.000 1.085 176 V CA -0.801 61.492 62.300 -0.012 0.000 0.945 176 V CB 2.021 33.801 31.823 -0.072 0.000 1.017 176 V HN 0.274 nan 8.190 nan 0.000 0.428 177 E N 2.756 122.922 120.200 -0.057 0.000 2.256 177 E HA 0.655 5.005 4.350 -0.000 0.000 0.267 177 E C -1.426 175.114 176.600 -0.099 0.000 0.892 177 E CA -1.133 55.221 56.400 -0.076 0.000 0.775 177 E CB 2.630 32.297 29.700 -0.056 0.000 1.207 177 E HN 0.519 nan 8.360 nan 0.000 0.420 178 K N 1.916 122.251 120.400 -0.109 0.000 2.130 178 K HA 0.350 4.670 4.320 -0.000 0.000 0.268 178 K C -0.311 176.239 176.600 -0.083 0.000 0.983 178 K CA -0.786 55.434 56.287 -0.112 0.000 0.893 178 K CB 1.523 33.954 32.500 -0.116 0.000 1.066 178 K HN 0.348 nan 8.250 nan 0.000 0.450 179 R N 2.337 122.787 120.500 -0.082 0.000 2.608 179 R HA 0.044 4.384 4.340 -0.000 0.000 0.277 179 R C 0.324 176.599 176.300 -0.041 0.000 1.341 179 R CA -0.162 55.906 56.100 -0.053 0.000 1.199 179 R CB -0.195 30.076 30.300 -0.049 0.000 1.156 179 R HN 0.692 nan 8.270 nan 0.000 0.558 180 T N -2.354 112.177 114.554 -0.038 0.000 2.862 180 T HA 0.090 4.440 4.350 -0.000 0.000 0.276 180 T C 0.620 175.311 174.700 -0.015 0.000 0.974 180 T CA -0.997 61.085 62.100 -0.030 0.000 0.966 180 T CB 1.232 70.074 68.868 -0.043 0.000 1.072 180 T HN 0.430 nan 8.240 nan 0.000 0.538 181 D N -0.290 120.105 120.400 -0.008 0.000 3.072 181 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 181 D C 0.193 176.497 176.300 0.006 0.000 1.304 181 D CA -0.522 53.479 54.000 0.002 0.000 0.861 181 D CB -0.321 40.483 40.800 0.006 0.000 1.062 181 D HN 0.423 nan 8.370 nan 0.000 0.481 182 R N -0.377 120.125 120.500 0.003 0.000 2.873 182 R HA 0.616 4.956 4.340 -0.000 0.000 0.264 182 R C -0.374 175.933 176.300 0.012 0.000 1.026 182 R CA -0.894 55.214 56.100 0.012 0.000 1.002 182 R CB 1.784 32.092 30.300 0.013 0.000 1.174 182 R HN 0.190 nan 8.270 nan 0.000 0.488 183 S N -0.334 115.379 115.700 0.020 0.000 2.472 183 S HA 0.403 4.873 4.470 -0.000 0.000 0.303 183 S C 0.539 175.152 174.600 0.022 0.000 1.099 183 S CA -0.091 58.119 58.200 0.017 0.000 1.077 183 S CB 1.404 64.614 63.200 0.017 0.000 1.031 183 S HN 0.972 nan 8.310 nan 0.000 0.487 184 N N -0.524 118.184 118.700 0.014 0.000 2.747 184 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 184 N C 0.110 175.634 175.510 0.024 0.000 1.107 184 N CA 0.910 53.970 53.050 0.016 0.000 0.707 184 N CB -2.282 36.220 38.487 0.024 0.000 1.054 184 N HN 1.242 nan 8.380 nan 0.000 0.555 185 S N -0.714 114.994 115.700 0.015 0.000 2.565 185 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 185 S C 0.511 175.106 174.600 -0.009 0.000 1.309 185 S CA -0.033 58.175 58.200 0.013 0.000 1.043 185 S CB 0.762 63.957 63.200 -0.008 0.000 0.939 185 S HN 1.236 nan 8.310 nan 0.000 0.504 186 L N 5.040 126.261 121.223 -0.004 0.000 2.514 186 L HA 0.285 4.625 4.340 -0.000 0.000 0.280 186 L C 0.008 176.836 176.870 -0.069 0.000 1.223 186 L CA 0.369 55.180 54.840 -0.048 0.000 0.864 186 L CB 0.133 42.169 42.059 -0.037 0.000 1.118 186 L HN 0.828 nan 8.230 nan 0.000 0.494 187 K N 3.476 123.816 120.400 -0.101 0.000 2.480 187 K HA 0.757 5.077 4.320 -0.000 0.000 0.258 187 K C -0.435 176.096 176.600 -0.115 0.000 0.990 187 K CA -0.734 55.500 56.287 -0.089 0.000 0.857 187 K CB 1.463 33.921 32.500 -0.070 0.000 1.384 187 K HN 0.577 nan 8.250 nan 0.000 0.446 188 G N -0.041 108.710 108.800 -0.083 0.000 2.547 188 G HA2 0.156 4.116 3.960 -0.000 0.000 0.291 188 G HA3 0.156 4.116 3.960 -0.000 0.000 0.291 188 G C -0.386 174.444 174.900 -0.117 0.000 1.211 188 G CA -0.508 44.550 45.100 -0.071 0.000 0.950 188 G HN 0.775 nan 8.290 nan 0.000 0.504 189 D N -0.928 119.382 120.400 -0.151 0.000 2.324 189 D HA 0.049 4.689 4.640 -0.000 0.000 0.212 189 D C -0.226 175.735 176.300 -0.565 0.000 0.984 189 D CA 0.962 54.727 54.000 -0.391 0.000 0.885 189 D CB 0.561 41.045 40.800 -0.527 0.000 0.996 189 D HN 0.243 nan 8.370 nan 0.000 0.505 190 F N 1.556 121.530 119.950 0.041 0.000 2.532 190 F HA 0.321 4.848 4.527 -0.000 0.000 0.365 190 F C -0.380 175.440 175.800 0.033 0.000 1.112 190 F CA -0.809 57.217 58.000 0.043 0.000 1.082 190 F CB 1.665 40.717 39.000 0.087 0.000 1.319 190 F HN -0.407 nan 8.300 nan 0.000 0.457 191 V N 1.957 121.927 119.914 0.092 0.000 2.495 191 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 191 V C 0.848 176.896 176.094 -0.077 0.000 1.031 191 V CA -0.489 61.813 62.300 0.004 0.000 0.871 191 V CB 1.520 33.327 31.823 -0.027 0.000 0.988 191 V HN 0.838 nan 8.190 nan 0.000 0.432 192 G N 3.515 112.223 108.800 -0.153 0.000 2.434 192 G HA2 0.008 3.968 3.960 -0.000 0.000 0.214 192 G HA3 0.008 3.968 3.960 -0.000 0.000 0.214 192 G C 0.081 174.571 174.900 -0.683 0.000 1.202 192 G CA 0.912 45.770 45.100 -0.404 0.000 0.788 192 G HN 0.455 nan 8.290 nan 0.000 0.539 193 F N -0.883 119.020 119.950 -0.078 0.000 2.588 193 F HA 0.600 5.127 4.527 -0.000 0.000 0.310 193 F C 0.011 175.745 175.800 -0.110 0.000 1.082 193 F CA -1.057 56.892 58.000 -0.084 0.000 0.929 193 F CB 2.440 41.380 39.000 -0.100 0.000 1.254 193 F HN -0.009 nan 8.300 nan 0.000 0.455 194 S N 3.946 119.679 115.700 0.055 0.000 2.433 194 S HA 0.830 5.300 4.470 -0.000 0.000 0.310 194 S C -0.746 173.737 174.600 -0.195 0.000 1.097 194 S CA -0.446 57.711 58.200 -0.071 0.000 1.103 194 S CB 0.053 63.212 63.200 -0.068 0.000 0.992 194 S HN 0.591 nan 8.310 nan 0.000 0.469 195 I N 1.697 122.152 120.570 -0.193 0.000 3.002 195 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 195 I C -0.093 175.894 176.117 -0.217 0.000 1.087 195 I CA -1.334 59.822 61.300 -0.239 0.000 1.017 195 I CB 1.727 39.600 38.000 -0.212 0.000 1.226 195 I HN 0.682 nan 8.210 nan 0.000 0.443 196 E N 1.238 121.312 120.200 -0.211 0.000 2.409 196 E HA 0.016 4.366 4.350 -0.000 0.000 0.257 196 E C -0.684 175.853 176.600 -0.105 0.000 1.150 196 E CA -0.484 55.831 56.400 -0.143 0.000 0.942 196 E CB 0.542 30.166 29.700 -0.127 0.000 0.979 196 E HN 0.616 nan 8.360 nan 0.000 0.447 197 D N 1.916 122.277 120.400 -0.065 0.000 2.489 197 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 197 D C -0.853 175.441 176.300 -0.010 0.000 1.212 197 D CA -0.081 53.894 54.000 -0.041 0.000 1.058 197 D CB -0.275 40.512 40.800 -0.021 0.000 1.098 197 D HN 0.428 nan 8.370 nan 0.000 0.509 198 V N 0.365 120.267 119.914 -0.021 0.000 3.130 198 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 198 V C -0.634 175.482 176.094 0.038 0.000 1.158 198 V CA -1.307 61.008 62.300 0.026 0.000 1.029 198 V CB 2.225 34.056 31.823 0.014 0.000 1.057 198 V HN 0.339 nan 8.190 nan 0.000 0.436 199 W N 4.277 125.507 121.300 -0.115 0.000 2.361 199 W HA 0.732 5.392 4.660 -0.000 0.000 0.309 199 W C -0.690 175.721 176.519 -0.179 0.000 1.122 199 W CA -0.618 56.641 57.345 -0.143 0.000 1.208 199 W CB 1.560 30.945 29.460 -0.124 0.000 1.246 199 W HN 0.885 nan 8.180 nan 0.000 0.490 200 I N 4.941 125.186 120.570 -0.541 0.000 2.648 200 I HA 0.765 4.935 4.170 -0.000 0.000 0.304 200 I C -0.519 175.376 176.117 -0.370 0.000 1.009 200 I CA -0.947 60.096 61.300 -0.428 0.000 1.114 200 I CB 1.606 39.282 38.000 -0.539 0.000 1.293 200 I HN 0.131 nan 8.210 nan 0.000 0.449 201 V N 0.700 120.493 119.914 -0.201 0.000 3.130 201 V HA 1.067 5.187 4.120 -0.000 0.000 0.310 201 V C 0.082 176.211 176.094 0.058 0.000 1.158 201 V CA -0.185 62.069 62.300 -0.078 0.000 1.029 201 V CB 0.756 32.317 31.823 -0.436 0.000 1.057 201 V HN 1.717 nan 8.190 nan 0.000 0.436 202 G N -0.712 108.205 108.800 0.195 0.000 2.663 202 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 202 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 202 G C 0.059 174.943 174.900 -0.026 0.000 1.246 202 G CA 0.004 45.146 45.100 0.070 0.000 0.795 202 G HN 2.354 nan 8.290 nan 0.000 0.627 203 C N -1.448 117.758 119.300 -0.156 0.000 1.976 203 C HA -0.392 4.068 4.460 -0.000 0.000 0.111 203 C C 3.120 178.019 174.990 -0.152 0.000 0.830 203 C CA 2.616 61.540 59.018 -0.157 0.000 0.873 203 C CB -1.791 25.845 27.740 -0.174 0.000 3.215 203 C HN 2.511 nan 8.230 nan 0.000 1.057 204 C N 0.087 119.182 119.300 -0.342 0.000 2.562 204 C HA 0.396 4.856 4.460 -0.000 0.000 0.266 204 C C 0.812 175.568 174.990 -0.391 0.000 1.382 204 C CA 0.012 58.797 59.018 -0.388 0.000 1.742 204 C CB -1.988 25.465 27.740 -0.477 0.000 1.812 204 C HN 0.569 nan 8.230 nan 0.000 0.559 205 Y N 0.986 121.285 120.300 -0.002 0.000 2.387 205 Y HA 0.684 5.234 4.550 -0.000 0.000 0.330 205 Y C 0.346 176.300 175.900 0.089 0.000 1.133 205 Y CA -0.402 57.697 58.100 -0.000 0.000 1.152 205 Y CB 0.674 39.074 38.460 -0.100 0.000 1.215 205 Y HN 0.085 nan 8.280 nan 0.000 0.466 206 D N 0.508 121.091 120.400 0.305 0.000 2.626 206 D HA 0.360 5.000 4.640 -0.000 0.000 0.278 206 D C -2.046 174.529 176.300 0.457 0.000 1.211 206 D CA -0.660 53.558 54.000 0.362 0.000 0.903 206 D CB 2.330 43.286 40.800 0.259 0.000 1.408 206 D HN 0.324 nan 8.370 nan 0.000 0.454 207 F N 1.963 122.100 119.950 0.311 0.000 3.034 207 F HA 0.303 4.830 4.527 -0.000 0.000 0.371 207 F C -0.267 175.528 175.800 -0.008 0.000 1.233 207 F CA -0.602 57.527 58.000 0.215 0.000 1.134 207 F CB 0.157 39.343 39.000 0.311 0.000 1.495 207 F HN 0.304 nan 8.300 nan 0.000 0.563 208 N N 4.780 123.163 118.700 -0.527 0.000 2.727 208 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 208 N C 0.076 175.353 175.510 -0.389 0.000 1.048 208 N CA 1.343 53.957 53.050 -0.728 0.000 0.714 208 N CB -0.496 36.998 38.487 -1.655 0.000 0.959 208 N HN 0.847 nan 8.380 nan 0.000 0.544 209 E N -2.654 117.452 120.200 -0.156 0.000 3.426 209 E HA -0.264 4.086 4.350 -0.000 0.000 0.291 209 E C 1.158 177.715 176.600 -0.073 0.000 0.898 209 E CA 1.488 57.847 56.400 -0.069 0.000 0.970 209 E CB -1.406 28.240 29.700 -0.090 0.000 1.489 209 E HN 0.675 nan 8.360 nan 0.000 0.461 210 M N -1.417 118.089 119.600 -0.156 0.000 2.374 210 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 210 M C 0.909 176.887 176.300 -0.536 0.000 1.067 210 M CA 1.204 56.269 55.300 -0.391 0.000 1.103 210 M CB -0.060 32.125 32.600 -0.691 0.000 1.402 210 M HN 0.019 nan 8.290 nan 0.000 0.444 211 F N -0.369 119.677 119.950 0.161 0.000 2.850 211 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 211 F C 1.629 177.569 175.800 0.233 0.000 1.182 211 F CA -0.620 57.511 58.000 0.218 0.000 1.270 211 F CB -0.238 38.931 39.000 0.282 0.000 0.979 211 F HN 0.054 nan 8.300 nan 0.000 0.506 212 R N 0.069 120.723 120.500 0.256 0.000 2.189 212 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 212 R C 0.130 176.538 176.300 0.180 0.000 1.092 212 R CA 1.854 58.063 56.100 0.183 0.000 0.989 212 R CB -0.467 29.891 30.300 0.096 0.000 0.876 212 R HN 0.275 nan 8.270 nan 0.000 0.457 213 D N -0.435 120.112 120.400 0.245 0.000 2.501 213 D HA -0.005 4.635 4.640 -0.000 0.000 0.224 213 D C -0.620 175.843 176.300 0.272 0.000 1.202 213 D CA -0.694 53.434 54.000 0.213 0.000 0.829 213 D CB -0.296 40.629 40.800 0.209 0.000 1.023 213 D HN 0.128 nan 8.370 nan 0.000 0.499 214 F N 2.046 122.080 119.950 0.140 0.000 2.390 214 F HA 0.332 4.859 4.527 -0.000 0.000 0.361 214 F C -0.035 175.784 175.800 0.031 0.000 1.124 214 F CA -1.362 56.715 58.000 0.129 0.000 1.149 214 F CB 1.130 40.281 39.000 0.251 0.000 1.160 214 F HN -0.280 nan 8.300 nan 0.000 0.501 215 D N 4.851 125.035 120.400 -0.360 0.000 2.491 215 D HA 0.094 4.734 4.640 -0.000 0.000 0.228 215 D C 0.027 175.753 176.300 -0.955 0.000 1.183 215 D CA 0.350 54.027 54.000 -0.538 0.000 0.827 215 D CB -0.143 40.432 40.800 -0.374 0.000 0.989 215 D HN 0.503 nan 8.370 nan 0.000 0.494 216 H N -1.224 117.306 119.070 -0.901 0.000 2.907 216 H HA 0.459 5.015 4.556 -0.000 0.000 0.361 216 H C -0.374 174.434 175.328 -0.866 0.000 1.194 216 H CA -0.737 54.847 56.048 -0.774 0.000 1.152 216 H CB 1.649 31.015 29.762 -0.659 0.000 1.867 216 H HN -0.286 nan 8.280 nan 0.000 0.561 217 V N 0.581 120.292 119.914 -0.340 0.000 2.483 217 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 217 V C 0.125 176.190 176.094 -0.050 0.000 1.035 217 V CA -0.451 61.734 62.300 -0.191 0.000 0.896 217 V CB 1.212 32.939 31.823 -0.160 0.000 0.986 217 V HN 0.952 nan 8.190 nan 0.000 0.447 218 A N 3.702 126.555 122.820 0.055 0.000 2.564 218 A HA 0.873 5.193 4.320 -0.000 0.000 0.288 218 A C -0.963 176.601 177.584 -0.034 0.000 1.164 218 A CA -0.602 51.482 52.037 0.079 0.000 0.712 218 A CB 1.635 20.737 19.000 0.169 0.000 1.303 218 A HN 0.544 nan 8.150 nan 0.000 0.418 219 V N 0.943 120.853 119.914 -0.007 0.000 2.732 219 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 219 V C 0.208 176.246 176.094 -0.094 0.000 1.060 219 V CA -0.329 61.952 62.300 -0.032 0.000 1.038 219 V CB 1.186 33.036 31.823 0.045 0.000 1.003 219 V HN 0.771 nan 8.190 nan 0.000 0.481 220 L N 5.447 126.620 121.223 -0.084 0.000 2.418 220 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 220 L C 0.704 177.526 176.870 -0.080 0.000 1.135 220 L CA 0.654 55.419 54.840 -0.125 0.000 0.870 220 L CB 0.654 42.640 42.059 -0.122 0.000 1.154 220 L HN 0.887 nan 8.230 nan 0.000 0.462 221 S N 2.340 118.023 115.700 -0.028 0.000 2.617 221 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 221 S C 0.608 175.222 174.600 0.023 0.000 1.292 221 S CA -0.588 57.619 58.200 0.012 0.000 1.010 221 S CB 0.943 64.190 63.200 0.078 0.000 0.944 221 S HN 0.674 nan 8.310 nan 0.000 0.536 222 D N 1.212 121.626 120.400 0.023 0.000 2.224 222 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 222 D C 2.098 178.456 176.300 0.096 0.000 0.965 222 D CA 1.403 55.423 54.000 0.034 0.000 0.852 222 D CB -0.719 40.092 40.800 0.019 0.000 0.947 222 D HN 0.679 nan 8.370 nan 0.000 0.494 223 A N 1.243 124.145 122.820 0.137 0.000 1.902 223 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 223 A C 2.337 180.162 177.584 0.401 0.000 1.181 223 A CA 2.058 54.231 52.037 0.227 0.000 0.623 223 A CB -0.661 18.431 19.000 0.153 0.000 0.818 223 A HN 0.234 nan 8.150 nan 0.000 0.443 224 A N -0.302 122.765 122.820 0.412 0.000 1.877 224 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 224 A C 2.256 179.982 177.584 0.237 0.000 1.186 224 A CA 1.509 53.700 52.037 0.257 0.000 0.620 224 A CB -0.490 18.710 19.000 0.333 0.000 0.822 224 A HN 0.516 nan 8.150 nan 0.000 0.443 225 R N -0.502 120.072 120.500 0.122 0.000 2.120 225 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 225 R C 2.622 179.058 176.300 0.227 0.000 1.123 225 R CA 1.697 57.882 56.100 0.142 0.000 0.975 225 R CB -0.388 29.898 30.300 -0.024 0.000 0.866 225 R HN 0.582 nan 8.270 nan 0.000 0.446 226 K N 1.744 122.248 120.400 0.173 0.000 1.985 226 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 226 K C 1.907 178.601 176.600 0.156 0.000 1.047 226 K CA 1.370 57.743 56.287 0.142 0.000 0.932 226 K CB -0.591 31.982 32.500 0.121 0.000 0.716 226 K HN -0.003 nan 8.250 nan 0.000 0.439 227 K N -1.081 119.437 120.400 0.197 0.000 2.071 227 K HA -0.110 4.210 4.320 -0.000 0.000 0.217 227 K C 1.026 177.714 176.600 0.147 0.000 1.054 227 K CA 1.377 57.766 56.287 0.171 0.000 0.937 227 K CB -0.483 32.106 32.500 0.148 0.000 0.719 227 K HN 0.476 nan 8.250 nan 0.000 0.454 228 F N 0.000 120.007 119.950 0.095 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 58.041 58.000 0.068 0.000 1.383 228 F CB 0.000 39.018 39.000 0.030 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574