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 3gak_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGXXXX XXXXXXXXXX DATA SEQUENCE XTEPQDAKKF VELTGVDALA VAIXXXXXXX XXXXXXXXXL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW Y 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.342 177.300 0.070 0.000 1.155 2 P CA 0.000 63.135 63.100 0.058 0.000 0.800 2 P CB 0.000 31.738 31.700 0.063 0.000 0.726 3 L N 1.577 122.834 121.223 0.056 0.000 2.540 3 L HA 0.421 4.759 4.340 -0.005 0.000 0.276 3 L C -0.372 176.547 176.870 0.083 0.000 1.212 3 L CA 0.351 55.227 54.840 0.059 0.000 0.893 3 L CB -0.053 42.032 42.059 0.042 0.000 1.138 3 L HN 0.737 nan 8.230 nan 0.000 0.491 4 C N 4.381 123.744 119.300 0.104 0.000 2.626 4 C HA 0.759 5.216 4.460 -0.005 0.000 0.310 4 C C 0.349 175.427 174.990 0.147 0.000 1.191 4 C CA -0.042 59.061 59.018 0.143 0.000 1.517 4 C CB 1.210 29.060 27.740 0.183 0.000 2.102 4 C HN 1.016 nan 8.230 nan 0.000 0.479 5 T N 2.891 117.554 114.554 0.182 0.000 2.913 5 T HA 0.265 4.612 4.350 -0.005 0.000 0.297 5 T C 0.917 175.726 174.700 0.181 0.000 1.029 5 T CA -0.448 61.782 62.100 0.217 0.000 1.104 5 T CB 0.990 70.071 68.868 0.355 0.000 0.964 5 T HN 0.791 nan 8.240 nan 0.000 0.532 6 L N 1.623 122.942 121.223 0.159 0.000 2.093 6 L HA 0.068 4.406 4.340 -0.005 0.000 0.208 6 L C 2.850 179.747 176.870 0.045 0.000 1.085 6 L CA 1.470 56.358 54.840 0.079 0.000 0.755 6 L CB -0.655 41.427 42.059 0.038 0.000 0.904 6 L HN 0.824 nan 8.230 nan 0.000 0.435 7 R N -0.600 119.954 120.500 0.091 0.000 2.112 7 R HA -0.292 4.045 4.340 -0.005 0.000 0.242 7 R C 2.385 178.601 176.300 -0.140 0.000 1.137 7 R CA 2.487 58.572 56.100 -0.024 0.000 0.944 7 R CB -0.445 29.832 30.300 -0.038 0.000 0.857 7 R HN 0.658 nan 8.270 nan 0.000 0.435 8 Q N 0.146 119.890 119.800 -0.093 0.000 2.016 8 Q HA -0.216 4.121 4.340 -0.005 0.000 0.200 8 Q C 2.274 178.136 176.000 -0.230 0.000 0.978 8 Q CA 1.934 57.617 55.803 -0.200 0.000 0.833 8 Q CB -0.174 28.527 28.738 -0.061 0.000 0.895 8 Q HN 0.419 nan 8.270 nan 0.000 0.427 9 M N 0.258 119.809 119.600 -0.083 0.000 2.089 9 M HA -0.225 4.252 4.480 -0.005 0.000 0.257 9 M C 1.622 177.879 176.300 -0.072 0.000 1.071 9 M CA 1.715 57.015 55.300 -0.001 0.000 1.096 9 M CB -0.080 32.583 32.600 0.105 0.000 1.330 9 M HN 0.317 nan 8.290 nan 0.000 0.403 10 L N -0.828 120.328 121.223 -0.111 0.000 2.131 10 L HA 0.044 4.381 4.340 -0.005 0.000 0.206 10 L C 2.708 179.445 176.870 -0.221 0.000 1.087 10 L CA 0.850 55.592 54.840 -0.163 0.000 0.767 10 L CB -1.569 40.410 42.059 -0.132 0.000 0.917 10 L HN 0.559 nan 8.230 nan 0.000 0.441 11 G N 0.216 108.880 108.800 -0.227 0.000 2.476 11 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.218 11 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.218 11 G C 1.458 176.201 174.900 -0.262 0.000 1.164 11 G CA 0.643 45.590 45.100 -0.256 0.000 0.768 11 G HN 0.344 nan 8.290 nan 0.000 0.560 12 E N 0.766 120.810 120.200 -0.262 0.000 2.107 12 E HA -0.034 4.314 4.350 -0.005 0.000 0.191 12 E C 2.991 179.427 176.600 -0.273 0.000 0.982 12 E CA 0.829 57.144 56.400 -0.142 0.000 0.809 12 E CB -0.371 29.301 29.700 -0.046 0.000 0.756 12 E HN 0.393 nan 8.360 nan 0.000 0.459 13 A N 2.029 124.543 122.820 -0.511 0.000 1.883 13 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 13 A C 2.236 179.375 177.584 -0.742 0.000 1.186 13 A CA 1.884 53.263 52.037 -1.097 0.000 0.624 13 A CB -0.583 18.042 19.000 -0.625 0.000 0.822 13 A HN 0.124 nan 8.150 nan 0.000 0.444 14 R N -0.262 119.993 120.500 -0.407 0.000 2.070 14 R HA -0.168 4.169 4.340 -0.005 0.000 0.233 14 R C 2.395 178.552 176.300 -0.239 0.000 1.137 14 R CA 1.978 57.915 56.100 -0.272 0.000 0.945 14 R CB -0.315 29.860 30.300 -0.210 0.000 0.845 14 R HN 0.540 nan 8.270 nan 0.000 0.430 15 K N -0.561 119.680 120.400 -0.264 0.000 2.063 15 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 15 K C 1.331 177.743 176.600 -0.314 0.000 1.048 15 K CA 1.507 57.615 56.287 -0.299 0.000 0.928 15 K CB -0.100 32.177 32.500 -0.371 0.000 0.713 15 K HN 0.429 nan 8.250 nan 0.000 0.442 16 H N 0.573 119.589 119.070 -0.089 0.000 2.533 16 H HA 0.093 4.646 4.556 -0.004 0.000 0.271 16 H C -0.143 175.223 175.328 0.064 0.000 1.000 16 H CA 0.400 56.467 56.048 0.032 0.000 1.149 16 H CB 0.398 30.255 29.762 0.158 0.000 1.375 16 H HN 0.089 nan 8.280 nan 0.000 0.582 17 K N 0.357 120.770 120.400 0.023 0.000 3.372 17 K HA -0.214 4.104 4.320 -0.005 0.000 0.272 17 K C -1.101 175.574 176.600 0.125 0.000 1.037 17 K CA 0.565 56.869 56.287 0.029 0.000 0.777 17 K CB -1.996 30.537 32.500 0.056 0.000 1.347 17 K HN 0.586 nan 8.250 nan 0.000 0.460 18 Y N -3.406 116.882 120.300 -0.020 0.000 2.744 18 Y HA 0.792 5.340 4.550 -0.004 0.000 0.330 18 Y C 0.296 176.184 175.900 -0.019 0.000 1.263 18 Y CA -1.067 57.032 58.100 -0.002 0.000 1.065 18 Y CB 0.877 39.332 38.460 -0.009 0.000 1.306 18 Y HN 0.001 nan 8.280 nan 0.000 0.459 19 G N 0.145 109.078 108.800 0.221 0.000 2.498 19 G HA2 0.594 4.552 3.960 -0.005 0.000 0.312 19 G HA3 0.594 4.552 3.960 -0.005 0.000 0.312 19 G C -1.982 173.030 174.900 0.186 0.000 1.230 19 G CA -1.161 43.950 45.100 0.019 0.000 0.968 19 G HN 0.673 nan 8.290 nan 0.000 0.481 20 V N 0.397 120.330 119.914 0.032 0.000 2.417 20 V HA 0.675 4.792 4.120 -0.005 0.000 0.291 20 V C 0.953 177.005 176.094 -0.069 0.000 1.024 20 V CA -0.624 61.744 62.300 0.114 0.000 0.861 20 V CB 1.280 33.175 31.823 0.119 0.000 0.985 20 V HN 0.957 nan 8.190 nan 0.000 0.436 21 G N 2.955 111.783 108.800 0.047 0.000 2.380 21 G HA2 0.526 4.483 3.960 -0.005 0.000 0.262 21 G HA3 0.526 4.483 3.960 -0.005 0.000 0.262 21 G C 0.007 174.529 174.900 -0.629 0.000 1.243 21 G CA 0.036 44.947 45.100 -0.316 0.000 0.865 21 G HN 1.164 nan 8.290 nan 0.000 0.513 22 A N 2.296 124.655 122.820 -0.768 0.000 2.249 22 A HA 0.728 5.045 4.320 -0.005 0.000 0.314 22 A C -0.964 176.286 177.584 -0.557 0.000 1.290 22 A CA -0.553 51.205 52.037 -0.464 0.000 0.893 22 A CB 0.255 19.097 19.000 -0.264 0.000 1.165 22 A HN 0.534 nan 8.150 nan 0.000 0.530 23 F N 1.475 121.453 119.950 0.046 0.000 2.467 23 F HA 0.321 4.846 4.527 -0.004 0.000 0.336 23 F C 0.390 176.205 175.800 0.024 0.000 1.123 23 F CA -0.692 57.332 58.000 0.039 0.000 0.964 23 F CB 1.703 40.733 39.000 0.049 0.000 1.136 23 F HN 0.580 nan 8.300 nan 0.000 0.447 24 N N 1.771 120.574 118.700 0.171 0.000 2.483 24 N HA 0.409 5.146 4.740 -0.005 0.000 0.264 24 N C -0.935 174.627 175.510 0.088 0.000 1.197 24 N CA -0.158 52.943 53.050 0.085 0.000 0.927 24 N CB 0.893 39.393 38.487 0.022 0.000 1.065 24 N HN 0.402 nan 8.380 nan 0.000 0.461 25 V N 0.079 120.035 119.914 0.070 0.000 2.628 25 V HA 0.581 4.698 4.120 -0.005 0.000 0.306 25 V C 0.040 176.163 176.094 0.050 0.000 1.045 25 V CA -0.709 61.629 62.300 0.063 0.000 0.905 25 V CB 2.198 34.064 31.823 0.072 0.000 0.997 25 V HN 0.630 nan 8.190 nan 0.000 0.436 26 N N 2.126 120.849 118.700 0.039 0.000 2.486 26 N HA 0.117 4.854 4.740 -0.005 0.000 0.242 26 N C -0.141 175.454 175.510 0.141 0.000 1.083 26 N CA 0.654 53.730 53.050 0.045 0.000 0.844 26 N CB 0.585 38.994 38.487 -0.131 0.000 1.527 26 N HN 0.940 nan 8.380 nan 0.000 0.462 27 N N -0.426 118.338 118.700 0.107 0.000 2.972 27 N HA 0.191 4.928 4.740 -0.005 0.000 0.262 27 N C 0.474 176.029 175.510 0.075 0.000 1.478 27 N CA -0.614 52.511 53.050 0.124 0.000 0.841 27 N CB 1.070 39.649 38.487 0.154 0.000 1.512 27 N HN -0.196 nan 8.380 nan 0.000 0.548 28 M N 0.327 119.963 119.600 0.060 0.000 2.180 28 M HA -0.179 4.298 4.480 -0.005 0.000 0.260 28 M C 1.032 177.347 176.300 0.025 0.000 1.071 28 M CA 2.178 57.502 55.300 0.040 0.000 1.096 28 M CB -0.342 32.272 32.600 0.023 0.000 1.276 28 M HN 0.697 nan 8.290 nan 0.000 0.426 29 E N 0.096 120.304 120.200 0.013 0.000 2.219 29 E HA -0.258 4.089 4.350 -0.005 0.000 0.198 29 E C 1.953 178.552 176.600 -0.002 0.000 0.998 29 E CA 1.616 58.014 56.400 -0.003 0.000 0.818 29 E CB -0.209 29.483 29.700 -0.013 0.000 0.741 29 E HN 0.623 nan 8.360 nan 0.000 0.477 30 Q N -0.277 119.529 119.800 0.009 0.000 2.046 30 Q HA -0.094 4.243 4.340 -0.005 0.000 0.200 30 Q C 2.231 178.232 176.000 0.002 0.000 0.975 30 Q CA 1.057 56.862 55.803 0.004 0.000 0.836 30 Q CB -0.066 28.681 28.738 0.015 0.000 0.896 30 Q HN 0.345 nan 8.270 nan 0.000 0.428 31 I N 0.741 121.324 120.570 0.021 0.000 2.179 31 I HA -0.325 3.843 4.170 -0.005 0.000 0.242 31 I C 2.290 178.420 176.117 0.022 0.000 1.088 31 I CA 1.302 62.619 61.300 0.029 0.000 1.357 31 I CB -0.203 37.825 38.000 0.046 0.000 1.051 31 I HN 0.239 nan 8.210 nan 0.000 0.409 32 Q N 0.433 120.246 119.800 0.022 0.000 2.152 32 Q HA -0.201 4.136 4.340 -0.005 0.000 0.206 32 Q C 2.316 178.305 176.000 -0.018 0.000 0.985 32 Q CA 1.698 57.513 55.803 0.019 0.000 0.863 32 Q CB -0.550 28.195 28.738 0.012 0.000 0.904 32 Q HN 0.681 nan 8.270 nan 0.000 0.422 33 G N 1.151 109.928 108.800 -0.038 0.000 2.433 33 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.216 33 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.216 33 G C 1.415 176.246 174.900 -0.115 0.000 1.186 33 G CA 0.847 45.904 45.100 -0.071 0.000 0.779 33 G HN 0.227 nan 8.290 nan 0.000 0.543 34 I N -0.039 120.453 120.570 -0.131 0.000 2.142 34 I HA -0.169 3.998 4.170 -0.005 0.000 0.240 34 I C 2.850 178.872 176.117 -0.158 0.000 1.078 34 I CA 1.134 62.303 61.300 -0.218 0.000 1.343 34 I CB -0.457 37.447 38.000 -0.160 0.000 1.046 34 I HN 0.124 nan 8.210 nan 0.000 0.405 35 M N 0.974 120.526 119.600 -0.079 0.000 2.082 35 M HA -0.246 4.231 4.480 -0.005 0.000 0.258 35 M C 2.238 178.431 176.300 -0.178 0.000 1.069 35 M CA 1.778 57.024 55.300 -0.090 0.000 1.102 35 M CB -0.886 31.739 32.600 0.041 0.000 1.336 35 M HN 0.064 nan 8.290 nan 0.000 0.404 36 K N -0.833 119.490 120.400 -0.127 0.000 2.103 36 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 36 K C 1.809 178.331 176.600 -0.130 0.000 1.048 36 K CA 1.456 57.667 56.287 -0.126 0.000 0.930 36 K CB -0.086 32.367 32.500 -0.079 0.000 0.716 36 K HN 0.323 nan 8.250 nan 0.000 0.444 37 A N 0.800 123.539 122.820 -0.134 0.000 1.841 37 A HA -0.130 4.187 4.320 -0.005 0.000 0.214 37 A C 2.252 179.769 177.584 -0.112 0.000 1.195 37 A CA 1.857 53.817 52.037 -0.128 0.000 0.611 37 A CB -0.996 17.904 19.000 -0.166 0.000 0.835 37 A HN 0.264 nan 8.150 nan 0.000 0.443 38 V N -2.111 117.735 119.914 -0.113 0.000 2.332 38 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 38 V C 2.189 178.229 176.094 -0.091 0.000 1.055 38 V CA 2.274 64.536 62.300 -0.065 0.000 1.038 38 V CB -1.478 30.332 31.823 -0.022 0.000 0.651 38 V HN 0.192 nan 8.190 nan 0.000 0.450 39 V N 0.264 120.084 119.914 -0.158 0.000 2.287 39 V HA -0.312 3.806 4.120 -0.005 0.000 0.248 39 V C 2.819 178.840 176.094 -0.121 0.000 1.053 39 V CA 2.661 64.853 62.300 -0.181 0.000 1.027 39 V CB -0.770 30.862 31.823 -0.319 0.000 0.646 39 V HN 0.659 nan 8.190 nan 0.000 0.447 40 Q N -1.173 118.561 119.800 -0.111 0.000 2.488 40 Q HA 0.019 4.356 4.340 -0.005 0.000 0.211 40 Q C 1.365 177.321 176.000 -0.074 0.000 0.967 40 Q CA 0.761 56.513 55.803 -0.085 0.000 0.926 40 Q CB 0.190 28.879 28.738 -0.081 0.000 0.992 40 Q HN 0.567 nan 8.270 nan 0.000 0.506 41 L N -0.221 120.958 121.223 -0.073 0.000 3.298 41 L HA 0.176 4.513 4.340 -0.005 0.000 0.296 41 L C -0.420 176.411 176.870 -0.064 0.000 1.237 41 L CA -0.306 54.497 54.840 -0.063 0.000 1.038 41 L CB 0.746 42.776 42.059 -0.048 0.000 1.423 41 L HN -0.041 nan 8.230 nan 0.000 0.605 42 K N 0.990 121.347 120.400 -0.071 0.000 3.311 42 K HA -0.184 4.133 4.320 -0.005 0.000 0.270 42 K C 0.133 176.700 176.600 -0.054 0.000 0.927 42 K CA 0.492 56.735 56.287 -0.073 0.000 0.706 42 K CB -1.566 30.878 32.500 -0.093 0.000 1.418 42 K HN 0.302 nan 8.250 nan 0.000 0.459 43 S N 0.873 116.563 115.700 -0.016 0.000 2.475 43 S HA 0.551 5.018 4.470 -0.005 0.000 0.298 43 S C -2.245 172.402 174.600 0.080 0.000 1.119 43 S CA -1.546 56.681 58.200 0.045 0.000 1.085 43 S CB 1.388 64.640 63.200 0.087 0.000 1.028 43 S HN 0.055 nan 8.310 nan 0.000 0.489 44 P HA 0.196 nan 4.420 nan 0.000 0.270 44 P C -1.000 176.410 177.300 0.183 0.000 1.223 44 P CA -0.310 62.888 63.100 0.163 0.000 0.785 44 P CB 0.685 32.539 31.700 0.256 0.000 0.923 45 V N 3.052 123.067 119.914 0.168 0.000 2.760 45 V HA 0.408 4.525 4.120 -0.005 0.000 0.309 45 V C -0.561 175.628 176.094 0.158 0.000 1.077 45 V CA -1.018 61.399 62.300 0.196 0.000 0.910 45 V CB 1.842 33.779 31.823 0.190 0.000 1.008 45 V HN 0.314 nan 8.190 nan 0.000 0.424 46 I N 6.938 127.597 120.570 0.148 0.000 2.312 46 I HA 0.370 4.537 4.170 -0.005 0.000 0.290 46 I C -0.309 175.887 176.117 0.132 0.000 1.008 46 I CA -0.271 61.084 61.300 0.091 0.000 1.226 46 I CB 1.274 39.273 38.000 -0.003 0.000 1.371 46 I HN 0.380 nan 8.210 nan 0.000 0.468 47 L N 7.341 128.628 121.223 0.106 0.000 2.281 47 L HA 0.336 4.674 4.340 -0.005 0.000 0.285 47 L C 0.042 176.961 176.870 0.082 0.000 1.074 47 L CA -0.260 54.637 54.840 0.096 0.000 0.817 47 L CB 0.607 42.687 42.059 0.035 0.000 1.168 47 L HN 0.561 nan 8.230 nan 0.000 0.434 48 Q N 2.364 122.227 119.800 0.105 0.000 2.256 48 Q HA 0.387 4.724 4.340 -0.005 0.000 0.257 48 Q C -1.239 174.817 176.000 0.094 0.000 0.936 48 Q CA -0.550 55.322 55.803 0.114 0.000 0.903 48 Q CB 2.595 31.384 28.738 0.086 0.000 1.263 48 Q HN 0.617 nan 8.270 nan 0.000 0.440 49 C N 2.692 122.073 119.300 0.135 0.000 2.386 49 C HA 0.313 4.770 4.460 -0.005 0.000 0.318 49 C C 0.756 175.818 174.990 0.121 0.000 1.128 49 C CA -0.651 58.475 59.018 0.180 0.000 1.438 49 C CB 0.149 28.128 27.740 0.398 0.000 1.987 49 C HN 0.923 nan 8.230 nan 0.000 0.426 50 S N 3.707 119.438 115.700 0.051 0.000 2.598 50 S HA 0.200 4.667 4.470 -0.005 0.000 0.256 50 S C 1.154 175.777 174.600 0.039 0.000 1.350 50 S CA 0.201 58.409 58.200 0.014 0.000 0.984 50 S CB 0.665 63.856 63.200 -0.016 0.000 0.930 50 S HN 0.760 nan 8.310 nan 0.000 0.577 51 R N 0.583 121.102 120.500 0.032 0.000 2.127 51 R HA 0.100 4.437 4.340 -0.005 0.000 0.217 51 R C 2.551 178.878 176.300 0.045 0.000 1.074 51 R CA 0.978 57.095 56.100 0.027 0.000 0.991 51 R CB -1.094 29.215 30.300 0.016 0.000 0.895 51 R HN 0.867 nan 8.270 nan 0.000 0.450 52 G N 1.070 109.898 108.800 0.047 0.000 2.545 52 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.217 52 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.217 52 G C 1.514 176.462 174.900 0.080 0.000 1.218 52 G CA 1.208 46.341 45.100 0.056 0.000 0.787 52 G HN 0.417 nan 8.290 nan 0.000 0.571 53 A N 0.710 123.561 122.820 0.052 0.000 1.893 53 A HA -0.200 4.117 4.320 -0.005 0.000 0.222 53 A C 2.496 180.177 177.584 0.162 0.000 1.309 53 A CA 2.113 54.199 52.037 0.082 0.000 0.681 53 A CB -0.905 18.134 19.000 0.066 0.000 0.842 53 A HN 0.416 nan 8.150 nan 0.000 0.468 54 L N -0.679 120.623 121.223 0.133 0.000 2.187 54 L HA -0.216 4.121 4.340 -0.005 0.000 0.213 54 L C 2.679 179.628 176.870 0.133 0.000 1.100 54 L CA 1.901 56.822 54.840 0.135 0.000 0.765 54 L CB -0.355 41.751 42.059 0.079 0.000 0.904 54 L HN 0.610 nan 8.230 nan 0.000 0.437 55 K N -0.308 120.169 120.400 0.129 0.000 2.044 55 K HA -0.234 4.083 4.320 -0.005 0.000 0.204 55 K C 2.310 179.006 176.600 0.159 0.000 1.049 55 K CA 1.231 57.589 56.287 0.119 0.000 0.945 55 K CB -0.330 32.227 32.500 0.096 0.000 0.724 55 K HN 0.167 nan 8.250 nan 0.000 0.440 56 Y N 1.913 122.246 120.300 0.054 0.000 2.193 56 Y HA -0.239 4.307 4.550 -0.005 0.000 0.285 56 Y C 2.055 177.997 175.900 0.069 0.000 1.166 56 Y CA 2.277 60.408 58.100 0.052 0.000 1.181 56 Y CB -0.102 38.384 38.460 0.044 0.000 0.976 56 Y HN 0.250 nan 8.280 nan 0.000 0.520 57 S N -1.413 114.434 115.700 0.244 0.000 2.577 57 S HA 0.085 4.552 4.470 -0.005 0.000 0.219 57 S C 0.276 175.048 174.600 0.286 0.000 0.962 57 S CA 0.272 58.612 58.200 0.233 0.000 0.921 57 S CB -0.239 63.140 63.200 0.298 0.000 0.789 57 S HN 0.570 nan 8.310 nan 0.000 0.497 58 D N 0.698 121.208 120.400 0.184 0.000 2.955 58 D HA -0.300 4.337 4.640 -0.005 0.000 0.226 58 D C 0.765 177.119 176.300 0.091 0.000 1.178 58 D CA 1.287 55.369 54.000 0.137 0.000 0.808 58 D CB -1.679 39.221 40.800 0.167 0.000 1.099 58 D HN 0.634 nan 8.370 nan 0.000 0.421 59 M N -3.122 116.545 119.600 0.111 0.000 2.866 59 M HA -0.362 4.115 4.480 -0.005 0.000 0.168 59 M C 1.342 177.684 176.300 0.070 0.000 0.666 59 M CA 2.161 57.511 55.300 0.083 0.000 0.642 59 M CB -1.387 31.231 32.600 0.031 0.000 2.332 59 M HN 0.216 nan 8.290 nan 0.000 0.269 60 I N 0.408 120.960 120.570 -0.030 0.000 2.617 60 I HA -0.086 4.082 4.170 -0.005 0.000 0.256 60 I C 1.827 177.804 176.117 -0.233 0.000 1.167 60 I CA 1.819 63.020 61.300 -0.165 0.000 1.469 60 I CB -0.292 37.544 38.000 -0.273 0.000 1.098 60 I HN 0.407 nan 8.210 nan 0.000 0.436 61 Y N -0.837 119.494 120.300 0.051 0.000 2.314 61 Y HA -0.093 4.454 4.550 -0.006 0.000 0.293 61 Y C 2.194 178.135 175.900 0.067 0.000 1.129 61 Y CA 0.830 58.959 58.100 0.049 0.000 1.201 61 Y CB -0.607 37.877 38.460 0.040 0.000 0.999 61 Y HN 0.095 nan 8.280 nan 0.000 0.541 62 L N 0.497 121.849 121.223 0.215 0.000 2.023 62 L HA -0.146 4.191 4.340 -0.005 0.000 0.205 62 L C 2.482 179.431 176.870 0.132 0.000 1.073 62 L CA 1.588 56.534 54.840 0.177 0.000 0.745 62 L CB -1.040 41.140 42.059 0.203 0.000 0.900 62 L HN 0.100 nan 8.230 nan 0.000 0.435 63 K N -0.072 120.414 120.400 0.142 0.000 2.107 63 K HA -0.280 4.037 4.320 -0.005 0.000 0.211 63 K C 2.014 178.651 176.600 0.061 0.000 1.049 63 K CA 1.968 58.327 56.287 0.120 0.000 0.927 63 K CB -0.043 32.521 32.500 0.108 0.000 0.714 63 K HN 0.272 nan 8.250 nan 0.000 0.452 64 K N 0.062 120.492 120.400 0.049 0.000 2.211 64 K HA 0.023 4.340 4.320 -0.005 0.000 0.201 64 K C 2.216 178.843 176.600 0.046 0.000 1.052 64 K CA 0.590 56.897 56.287 0.034 0.000 0.973 64 K CB 0.062 32.567 32.500 0.008 0.000 0.766 64 K HN 0.139 nan 8.250 nan 0.000 0.466 65 L N 0.534 121.800 121.223 0.072 0.000 2.056 65 L HA -0.223 4.114 4.340 -0.005 0.000 0.207 65 L C 2.567 179.457 176.870 0.033 0.000 1.078 65 L CA 0.990 55.865 54.840 0.059 0.000 0.749 65 L CB -0.557 41.550 42.059 0.080 0.000 0.901 65 L HN 0.226 nan 8.230 nan 0.000 0.433 66 C N 0.002 119.318 119.300 0.027 0.000 2.401 66 C HA -0.191 4.266 4.460 -0.005 0.000 0.276 66 C C 2.704 177.688 174.990 -0.009 0.000 1.233 66 C CA 0.953 59.967 59.018 -0.006 0.000 1.753 66 C CB -0.789 26.916 27.740 -0.058 0.000 2.029 66 C HN 0.511 nan 8.230 nan 0.000 0.478 67 E N 0.339 120.539 120.200 -0.001 0.000 2.153 67 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 67 E C 2.277 178.868 176.600 -0.015 0.000 0.988 67 E CA 1.253 57.651 56.400 -0.003 0.000 0.811 67 E CB -0.173 29.530 29.700 0.005 0.000 0.746 67 E HN 0.713 nan 8.360 nan 0.000 0.466 68 A N 1.260 124.071 122.820 -0.016 0.000 1.929 68 A HA -0.011 4.306 4.320 -0.005 0.000 0.216 68 A C 2.367 179.899 177.584 -0.087 0.000 1.176 68 A CA 1.278 53.290 52.037 -0.042 0.000 0.628 68 A CB -0.496 18.487 19.000 -0.028 0.000 0.816 68 A HN 0.288 nan 8.150 nan 0.000 0.444 69 A N 0.340 123.130 122.820 -0.049 0.000 1.884 69 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 69 A C 2.138 179.691 177.584 -0.052 0.000 1.197 69 A CA 1.813 53.829 52.037 -0.034 0.000 0.637 69 A CB -0.897 18.140 19.000 0.062 0.000 0.827 69 A HN 0.500 nan 8.150 nan 0.000 0.450 70 L N -0.789 120.424 121.223 -0.016 0.000 2.081 70 L HA -0.256 4.081 4.340 -0.005 0.000 0.212 70 L C 2.506 179.359 176.870 -0.029 0.000 1.080 70 L CA 1.985 56.823 54.840 -0.004 0.000 0.754 70 L CB -0.584 41.477 42.059 0.002 0.000 0.893 70 L HN 0.541 nan 8.230 nan 0.000 0.433 71 E N -0.620 119.543 120.200 -0.062 0.000 2.276 71 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 71 E C 1.955 178.485 176.600 -0.117 0.000 0.983 71 E CA 0.184 56.545 56.400 -0.066 0.000 0.861 71 E CB 0.100 29.770 29.700 -0.050 0.000 0.817 71 E HN 0.345 nan 8.360 nan 0.000 0.485 72 K N 0.767 121.025 120.400 -0.237 0.000 2.167 72 K HA -0.060 4.257 4.320 -0.005 0.000 0.203 72 K C 0.206 176.543 176.600 -0.437 0.000 1.052 72 K CA 0.836 56.883 56.287 -0.400 0.000 0.956 72 K CB 0.326 32.448 32.500 -0.630 0.000 0.735 72 K HN 0.145 nan 8.250 nan 0.000 0.451 73 H N -0.169 118.900 119.070 -0.002 0.000 2.348 73 H HA 0.201 4.754 4.556 -0.006 0.000 0.232 73 H C -2.288 173.040 175.328 -0.001 0.000 1.419 73 H CA -2.319 53.728 56.048 -0.003 0.000 1.416 73 H CB 1.271 31.031 29.762 -0.003 0.000 1.510 73 H HN 0.124 nan 8.280 nan 0.000 0.507 74 P HA -0.116 nan 4.420 nan 0.000 0.215 74 P C 0.522 177.848 177.300 0.043 0.000 1.153 74 P CA 1.185 64.311 63.100 0.042 0.000 0.853 74 P CB 0.422 32.135 31.700 0.023 0.000 0.788 75 D N -0.958 119.466 120.400 0.041 0.000 2.413 75 D HA 0.118 4.755 4.640 -0.005 0.000 0.237 75 D C 0.189 176.491 176.300 0.003 0.000 1.171 75 D CA 0.355 54.362 54.000 0.012 0.000 0.839 75 D CB -0.293 40.506 40.800 -0.002 0.000 0.950 75 D HN 0.185 nan 8.370 nan 0.000 0.499 76 I N 1.802 122.391 120.570 0.032 0.000 2.436 76 I HA 0.232 4.399 4.170 -0.005 0.000 0.289 76 I C -2.520 173.627 176.117 0.049 0.000 1.010 76 I CA -2.414 58.903 61.300 0.027 0.000 1.098 76 I CB 2.430 40.456 38.000 0.043 0.000 1.266 76 I HN -0.329 nan 8.210 nan 0.000 0.434 77 P HA 0.418 nan 4.420 nan 0.000 0.286 77 P C -0.672 176.703 177.300 0.125 0.000 1.321 77 P CA -0.068 63.096 63.100 0.107 0.000 0.790 77 P CB 0.526 32.317 31.700 0.152 0.000 0.897 78 I N 3.800 124.436 120.570 0.110 0.000 2.433 78 I HA 0.368 4.535 4.170 -0.005 0.000 0.292 78 I C 0.006 176.176 176.117 0.088 0.000 1.001 78 I CA -0.784 60.575 61.300 0.098 0.000 1.119 78 I CB 1.812 39.861 38.000 0.083 0.000 1.289 78 I HN 0.353 nan 8.210 nan 0.000 0.438 79 C N 8.089 127.439 119.300 0.083 0.000 2.369 79 C HA 0.631 5.089 4.460 -0.005 0.000 0.322 79 C C -0.654 174.359 174.990 0.038 0.000 1.258 79 C CA -0.569 58.494 59.018 0.075 0.000 1.487 79 C CB 0.355 28.151 27.740 0.093 0.000 2.165 79 C HN 0.580 nan 8.230 nan 0.000 0.483 80 I N 5.944 126.501 120.570 -0.023 0.000 2.312 80 I HA 0.344 4.512 4.170 -0.005 0.000 0.290 80 I C -0.065 175.997 176.117 -0.091 0.000 1.008 80 I CA 0.184 61.358 61.300 -0.209 0.000 1.226 80 I CB 0.578 38.284 38.000 -0.490 0.000 1.371 80 I HN 0.825 nan 8.210 nan 0.000 0.468 81 H N 5.971 124.986 119.070 -0.091 0.000 2.529 81 H HA 0.529 5.082 4.556 -0.005 0.000 0.348 81 H C -1.099 174.452 175.328 0.371 0.000 1.079 81 H CA -0.733 55.413 56.048 0.164 0.000 1.198 81 H CB 1.731 31.550 29.762 0.096 0.000 1.521 81 H HN 0.518 nan 8.280 nan 0.000 0.514 82 L N 4.091 125.389 121.223 0.125 0.000 2.367 82 L HA 0.263 4.600 4.340 -0.005 0.000 0.275 82 L C -0.357 176.282 176.870 -0.386 0.000 1.129 82 L CA 0.152 54.997 54.840 0.009 0.000 0.839 82 L CB 0.473 42.446 42.059 -0.143 0.000 1.133 82 L HN 0.697 nan 8.230 nan 0.000 0.453 83 D N 3.129 123.441 120.400 -0.147 0.000 2.193 83 D HA 0.223 4.860 4.640 -0.005 0.000 0.249 83 D C 0.074 176.392 176.300 0.031 0.000 1.034 83 D CA 0.210 54.144 54.000 -0.110 0.000 0.902 83 D CB 0.549 41.293 40.800 -0.092 0.000 1.182 83 D HN 0.743 nan 8.370 nan 0.000 0.436 84 H N 0.610 119.644 119.070 -0.059 0.000 2.594 84 H HA -0.176 4.378 4.556 -0.004 0.000 0.316 84 H C 0.738 176.040 175.328 -0.043 0.000 1.107 84 H CA 0.122 56.150 56.048 -0.033 0.000 1.133 84 H CB -0.739 29.002 29.762 -0.035 0.000 1.459 84 H HN 0.399 nan 8.280 nan 0.000 0.411 85 G N 0.369 109.191 108.800 0.037 0.000 2.699 85 G HA2 0.157 4.114 3.960 -0.005 0.000 0.246 85 G HA3 0.157 4.114 3.960 -0.005 0.000 0.246 85 G C 0.795 175.674 174.900 -0.035 0.000 1.219 85 G CA 0.454 45.542 45.100 -0.020 0.000 0.866 85 G HN 0.535 nan 8.290 nan 0.000 0.572 86 D N -2.632 117.740 120.400 -0.047 0.000 2.464 86 D HA 0.028 4.665 4.640 -0.005 0.000 0.272 86 D C 1.199 177.463 176.300 -0.060 0.000 1.224 86 D CA 0.855 54.827 54.000 -0.046 0.000 1.118 86 D CB -0.416 40.371 40.800 -0.020 0.000 1.710 86 D HN 0.630 nan 8.370 nan 0.000 0.479 87 T N -0.991 113.526 114.554 -0.061 0.000 2.934 87 T HA 0.367 4.714 4.350 -0.005 0.000 0.283 87 T C 1.259 175.897 174.700 -0.103 0.000 1.005 87 T CA -0.866 61.190 62.100 -0.074 0.000 1.041 87 T CB 1.629 70.459 68.868 -0.062 0.000 1.042 87 T HN 0.026 nan 8.240 nan 0.000 0.505 88 L N 0.464 121.616 121.223 -0.118 0.000 2.187 88 L HA -0.068 4.269 4.340 -0.005 0.000 0.213 88 L C 2.162 178.906 176.870 -0.208 0.000 1.100 88 L CA 1.892 56.634 54.840 -0.164 0.000 0.765 88 L CB -0.890 41.071 42.059 -0.162 0.000 0.904 88 L HN 0.747 nan 8.230 nan 0.000 0.437 89 E N -0.624 119.479 120.200 -0.162 0.000 2.230 89 E HA -0.074 4.273 4.350 -0.005 0.000 0.192 89 E C 2.250 178.758 176.600 -0.153 0.000 0.987 89 E CA 1.065 57.367 56.400 -0.163 0.000 0.841 89 E CB 0.010 29.642 29.700 -0.113 0.000 0.783 89 E HN 0.598 nan 8.360 nan 0.000 0.481 90 S N 1.166 116.786 115.700 -0.134 0.000 2.345 90 S HA -0.157 4.310 4.470 -0.005 0.000 0.220 90 S C 2.365 176.863 174.600 -0.170 0.000 1.031 90 S CA 1.552 59.672 58.200 -0.134 0.000 0.996 90 S CB -1.146 61.991 63.200 -0.105 0.000 0.882 90 S HN 0.183 nan 8.310 nan 0.000 0.445 91 V N 1.219 121.038 119.914 -0.159 0.000 2.252 91 V HA -0.194 3.923 4.120 -0.005 0.000 0.249 91 V C 2.417 178.421 176.094 -0.150 0.000 1.056 91 V CA 2.361 64.576 62.300 -0.141 0.000 1.022 91 V CB -1.329 30.442 31.823 -0.087 0.000 0.641 91 V HN 0.467 nan 8.190 nan 0.000 0.445 92 K N -0.699 119.545 120.400 -0.261 0.000 2.160 92 K HA -0.213 4.104 4.320 -0.005 0.000 0.206 92 K C 2.224 178.764 176.600 -0.100 0.000 1.047 92 K CA 2.436 58.539 56.287 -0.306 0.000 0.930 92 K CB -0.265 31.970 32.500 -0.442 0.000 0.720 92 K HN 0.712 nan 8.250 nan 0.000 0.450 93 M N -0.520 119.000 119.600 -0.133 0.000 2.115 93 M HA -0.068 4.409 4.480 -0.005 0.000 0.261 93 M C 2.084 178.288 176.300 -0.160 0.000 1.079 93 M CA 1.730 56.959 55.300 -0.118 0.000 1.143 93 M CB -0.191 32.331 32.600 -0.130 0.000 1.332 93 M HN 0.148 nan 8.290 nan 0.000 0.421 94 A N 0.830 123.467 122.820 -0.306 0.000 1.933 94 A HA -0.150 4.168 4.320 -0.005 0.000 0.218 94 A C 1.937 179.353 177.584 -0.280 0.000 1.175 94 A CA 1.620 53.276 52.037 -0.635 0.000 0.628 94 A CB -1.128 17.246 19.000 -1.044 0.000 0.814 94 A HN 0.620 nan 8.150 nan 0.000 0.444 95 I N 0.073 120.603 120.570 -0.067 0.000 2.248 95 I HA -0.289 3.878 4.170 -0.005 0.000 0.248 95 I C 1.167 177.348 176.117 0.107 0.000 1.107 95 I CA 1.911 63.273 61.300 0.104 0.000 1.373 95 I CB -0.327 37.795 38.000 0.204 0.000 1.055 95 I HN 0.262 nan 8.210 nan 0.000 0.418 96 D N -0.249 120.186 120.400 0.059 0.000 2.328 96 D HA 0.105 4.742 4.640 -0.005 0.000 0.221 96 D C 1.291 177.632 176.300 0.068 0.000 1.072 96 D CA 0.355 54.393 54.000 0.063 0.000 0.850 96 D CB 0.099 40.927 40.800 0.047 0.000 0.922 96 D HN 0.279 nan 8.370 nan 0.000 0.516 97 L N -0.371 120.912 121.223 0.100 0.000 2.653 97 L HA 0.270 4.607 4.340 -0.005 0.000 0.232 97 L C 1.250 178.285 176.870 0.275 0.000 1.169 97 L CA -0.138 54.815 54.840 0.187 0.000 0.951 97 L CB -0.359 41.847 42.059 0.245 0.000 1.181 97 L HN 0.127 nan 8.230 nan 0.000 0.460 98 G N 0.273 109.201 108.800 0.213 0.000 2.179 98 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.257 98 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.257 98 G C 0.275 175.321 174.900 0.243 0.000 1.010 98 G CA -0.118 45.090 45.100 0.180 0.000 0.736 98 G HN 0.297 nan 8.290 nan 0.000 0.513 99 F N 0.419 120.402 119.950 0.056 0.000 2.586 99 F HA 0.283 4.808 4.527 -0.004 0.000 0.344 99 F C 1.932 177.782 175.800 0.084 0.000 1.188 99 F CA 0.840 58.882 58.000 0.070 0.000 1.359 99 F CB 0.859 39.898 39.000 0.065 0.000 1.129 99 F HN 0.234 nan 8.300 nan 0.000 0.609 100 S N -0.654 115.182 115.700 0.226 0.000 2.526 100 S HA 0.206 4.673 4.470 -0.005 0.000 0.220 100 S C 0.122 174.866 174.600 0.239 0.000 1.017 100 S CA 0.139 58.453 58.200 0.190 0.000 0.930 100 S CB 0.468 63.743 63.200 0.125 0.000 0.856 100 S HN 0.501 nan 8.310 nan 0.000 0.497 101 S N 0.419 116.309 115.700 0.316 0.000 2.537 101 S HA 0.657 5.124 4.470 -0.005 0.000 0.271 101 S C -1.519 173.357 174.600 0.460 0.000 1.148 101 S CA -0.164 58.265 58.200 0.381 0.000 0.868 101 S CB 1.545 64.962 63.200 0.362 0.000 1.115 101 S HN 1.162 nan 8.310 nan 0.000 0.461 102 V N 2.281 122.420 119.914 0.375 0.000 2.808 102 V HA 0.680 4.797 4.120 -0.005 0.000 0.308 102 V C -0.628 175.565 176.094 0.166 0.000 1.099 102 V CA -0.880 61.497 62.300 0.129 0.000 0.920 102 V CB 1.727 33.595 31.823 0.075 0.000 1.014 102 V HN 1.011 nan 8.190 nan 0.000 0.425 103 M N 4.871 124.471 119.600 0.000 0.000 2.209 103 M HA 0.646 5.123 4.480 -0.005 0.000 0.355 103 M C -1.219 175.109 176.300 0.046 0.000 1.171 103 M CA -0.777 54.603 55.300 0.133 0.000 1.069 103 M CB 1.414 34.140 32.600 0.210 0.000 1.622 103 M HN 0.912 nan 8.290 nan 0.000 0.459 104 I N 5.456 126.057 120.570 0.052 0.000 2.412 104 I HA 0.231 4.398 4.170 -0.005 0.000 0.279 104 I C -0.922 175.196 176.117 0.001 0.000 1.063 104 I CA -0.096 61.205 61.300 0.001 0.000 1.193 104 I CB 0.422 38.408 38.000 -0.023 0.000 1.370 104 I HN 0.534 nan 8.210 nan 0.000 0.479 105 D N 6.430 126.815 120.400 -0.024 0.000 2.422 105 D HA 0.424 5.061 4.640 -0.005 0.000 0.227 105 D C 0.065 176.303 176.300 -0.105 0.000 1.190 105 D CA -0.079 53.879 54.000 -0.071 0.000 0.905 105 D CB 0.985 41.691 40.800 -0.157 0.000 1.034 105 D HN 0.554 nan 8.370 nan 0.000 0.507 106 A N 2.874 125.636 122.820 -0.096 0.000 2.855 106 A HA 0.218 4.535 4.320 -0.005 0.000 0.301 106 A C 0.938 178.522 177.584 -0.000 0.000 1.076 106 A CA -0.345 51.623 52.037 -0.116 0.000 1.004 106 A CB -0.202 18.602 19.000 -0.326 0.000 1.152 106 A HN 0.381 nan 8.150 nan 0.000 0.531 107 S N -1.428 114.264 115.700 -0.014 0.000 2.622 107 S HA 0.119 4.586 4.470 -0.005 0.000 0.236 107 S C 0.852 175.558 174.600 0.177 0.000 0.956 107 S CA 0.098 58.298 58.200 0.000 0.000 0.971 107 S CB -0.446 62.712 63.200 -0.070 0.000 0.782 107 S HN 0.538 nan 8.310 nan 0.000 0.468 108 H N 1.077 120.205 119.070 0.097 0.000 2.604 108 H HA 0.334 4.887 4.556 -0.005 0.000 0.273 108 H C 0.481 175.806 175.328 -0.005 0.000 0.971 108 H CA -0.166 55.897 56.048 0.026 0.000 1.249 108 H CB -0.041 29.709 29.762 -0.020 0.000 1.449 108 H HN 0.585 nan 8.280 nan 0.000 0.512 109 H N 1.681 120.799 119.070 0.080 0.000 2.551 109 H HA 0.128 4.681 4.556 -0.005 0.000 0.358 109 H C -1.867 173.476 175.328 0.024 0.000 1.151 109 H CA -1.826 54.242 56.048 0.034 0.000 1.374 109 H CB 0.635 30.405 29.762 0.013 0.000 1.473 109 H HN 0.170 nan 8.280 nan 0.000 0.574 110 P HA -0.131 nan 4.420 nan 0.000 0.267 110 P C 0.856 178.247 177.300 0.151 0.000 1.200 110 P CA 0.032 63.206 63.100 0.124 0.000 0.772 110 P CB 0.567 32.327 31.700 0.099 0.000 0.855 111 F N 2.975 122.923 119.950 -0.003 0.000 2.135 111 F HA -0.315 4.209 4.527 -0.005 0.000 0.300 111 F C 1.424 177.236 175.800 0.019 0.000 1.074 111 F CA 2.297 60.281 58.000 -0.027 0.000 1.262 111 F CB -0.644 38.336 39.000 -0.032 0.000 1.013 111 F HN 0.217 nan 8.300 nan 0.000 0.489 112 D N -0.223 120.295 120.400 0.196 0.000 2.144 112 D HA -0.147 4.490 4.640 -0.005 0.000 0.200 112 D C 2.149 178.440 176.300 -0.015 0.000 0.978 112 D CA 1.482 55.529 54.000 0.078 0.000 0.833 112 D CB -0.247 40.649 40.800 0.161 0.000 0.961 112 D HN 0.517 nan 8.370 nan 0.000 0.470 113 E N 0.444 120.656 120.200 0.019 0.000 2.107 113 E HA -0.141 4.207 4.350 -0.005 0.000 0.191 113 E C 1.749 178.311 176.600 -0.064 0.000 0.982 113 E CA 0.782 57.186 56.400 0.007 0.000 0.809 113 E CB -0.239 29.511 29.700 0.083 0.000 0.756 113 E HN 0.019 nan 8.360 nan 0.000 0.459 114 N N 0.289 118.943 118.700 -0.078 0.000 2.094 114 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 114 N C 1.742 177.224 175.510 -0.047 0.000 1.023 114 N CA 1.625 54.604 53.050 -0.119 0.000 0.857 114 N CB -0.379 37.992 38.487 -0.194 0.000 1.013 114 N HN 0.174 nan 8.380 nan 0.000 0.426 115 V N 1.292 121.152 119.914 -0.090 0.000 2.343 115 V HA -0.161 3.956 4.120 -0.005 0.000 0.247 115 V C 2.752 178.814 176.094 -0.055 0.000 1.051 115 V CA 1.789 64.064 62.300 -0.042 0.000 1.036 115 V CB -0.516 31.218 31.823 -0.148 0.000 0.654 115 V HN 0.382 nan 8.190 nan 0.000 0.451 116 R N -0.306 120.158 120.500 -0.060 0.000 2.075 116 R HA -0.106 4.231 4.340 -0.005 0.000 0.232 116 R C 2.245 178.504 176.300 -0.068 0.000 1.126 116 R CA 1.764 57.831 56.100 -0.055 0.000 0.963 116 R CB -0.267 30.009 30.300 -0.040 0.000 0.858 116 R HN 0.473 nan 8.270 nan 0.000 0.435 117 I N 0.065 120.582 120.570 -0.089 0.000 2.252 117 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 117 I C 2.034 178.096 176.117 -0.091 0.000 1.102 117 I CA 1.416 62.649 61.300 -0.112 0.000 1.385 117 I CB -0.284 37.600 38.000 -0.193 0.000 1.064 117 I HN 0.227 nan 8.210 nan 0.000 0.414 118 T N 0.509 115.024 114.554 -0.064 0.000 2.701 118 T HA -0.147 4.201 4.350 -0.005 0.000 0.263 118 T C 1.884 176.519 174.700 -0.108 0.000 1.040 118 T CA 1.012 63.076 62.100 -0.061 0.000 1.147 118 T CB -0.201 68.666 68.868 -0.001 0.000 0.865 118 T HN 0.241 nan 8.240 nan 0.000 0.426 119 K N 0.880 121.213 120.400 -0.112 0.000 2.173 119 K HA -0.194 4.123 4.320 -0.005 0.000 0.207 119 K C 2.357 178.898 176.600 -0.098 0.000 1.046 119 K CA 1.280 57.495 56.287 -0.119 0.000 0.929 119 K CB -0.144 32.300 32.500 -0.094 0.000 0.720 119 K HN 0.480 nan 8.250 nan 0.000 0.453 120 E N 0.256 120.408 120.200 -0.081 0.000 2.051 120 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 120 E C 1.933 178.502 176.600 -0.053 0.000 0.991 120 E CA 1.087 57.449 56.400 -0.063 0.000 0.799 120 E CB 0.219 29.878 29.700 -0.069 0.000 0.748 120 E HN 0.038 nan 8.360 nan 0.000 0.449 121 V N 0.361 120.231 119.914 -0.073 0.000 2.379 121 V HA -0.201 3.916 4.120 -0.005 0.000 0.245 121 V C 2.306 178.346 176.094 -0.091 0.000 1.044 121 V CA 1.153 63.420 62.300 -0.054 0.000 1.036 121 V CB -0.144 31.639 31.823 -0.067 0.000 0.664 121 V HN 0.171 nan 8.190 nan 0.000 0.453 122 V N 0.563 120.353 119.914 -0.207 0.000 2.343 122 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 122 V C 2.731 178.602 176.094 -0.371 0.000 1.051 122 V CA 1.891 63.922 62.300 -0.448 0.000 1.036 122 V CB -1.216 30.328 31.823 -0.465 0.000 0.654 122 V HN 0.544 nan 8.190 nan 0.000 0.451 123 A N -1.079 121.640 122.820 -0.169 0.000 1.933 123 A HA -0.254 4.064 4.320 -0.005 0.000 0.218 123 A C 2.136 179.702 177.584 -0.030 0.000 1.175 123 A CA 2.072 54.062 52.037 -0.078 0.000 0.628 123 A CB -0.651 18.332 19.000 -0.028 0.000 0.814 123 A HN 0.606 nan 8.150 nan 0.000 0.444 124 Y N 0.078 120.314 120.300 -0.107 0.000 2.109 124 Y HA 0.046 4.593 4.550 -0.005 0.000 0.281 124 Y C 2.810 178.680 175.900 -0.050 0.000 1.113 124 Y CA 1.292 59.352 58.100 -0.067 0.000 1.098 124 Y CB -0.809 37.613 38.460 -0.063 0.000 0.996 124 Y HN 0.310 nan 8.280 nan 0.000 0.485 125 A N 0.032 122.888 122.820 0.060 0.000 1.881 125 A HA -0.354 3.963 4.320 -0.005 0.000 0.219 125 A C 2.031 179.635 177.584 0.032 0.000 1.215 125 A CA 2.492 54.555 52.037 0.043 0.000 0.648 125 A CB -1.658 17.364 19.000 0.036 0.000 0.832 125 A HN 0.789 nan 8.150 nan 0.000 0.455 126 H N -1.250 117.686 119.070 -0.223 0.000 2.491 126 H HA 0.072 4.625 4.556 -0.005 0.000 0.290 126 H C 2.392 177.653 175.328 -0.112 0.000 1.050 126 H CA 0.365 56.188 56.048 -0.375 0.000 1.309 126 H CB 0.005 29.239 29.762 -0.880 0.000 1.392 126 H HN 0.605 nan 8.280 nan 0.000 0.554 127 A N 1.095 123.901 122.820 -0.023 0.000 2.015 127 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 127 A C 2.132 179.674 177.584 -0.070 0.000 1.163 127 A CA 1.097 53.100 52.037 -0.057 0.000 0.646 127 A CB -0.102 18.803 19.000 -0.158 0.000 0.806 127 A HN 0.299 nan 8.150 nan 0.000 0.448 128 R N -2.053 118.390 120.500 -0.094 0.000 2.362 128 R HA 0.284 4.622 4.340 -0.005 0.000 0.227 128 R C 1.345 177.642 176.300 -0.005 0.000 0.905 128 R CA 0.636 56.691 56.100 -0.075 0.000 1.067 128 R CB 0.268 30.495 30.300 -0.120 0.000 1.078 128 R HN 0.618 nan 8.270 nan 0.000 0.516 129 G N 0.376 109.217 108.800 0.068 0.000 2.268 129 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.240 129 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.240 129 G C 0.289 175.307 174.900 0.198 0.000 1.010 129 G CA -0.008 45.149 45.100 0.095 0.000 0.618 129 G HN 0.116 nan 8.290 nan 0.000 0.516 130 V N 2.585 122.599 119.914 0.166 0.000 2.720 130 V HA 0.343 4.460 4.120 -0.005 0.000 0.307 130 V C 1.178 177.458 176.094 0.310 0.000 1.071 130 V CA 0.985 63.412 62.300 0.211 0.000 1.199 130 V CB 1.158 33.085 31.823 0.173 0.000 0.900 130 V HN 0.548 nan 8.190 nan 0.000 0.494 131 S N 3.563 119.449 115.700 0.309 0.000 2.632 131 S HA 0.668 5.135 4.470 -0.005 0.000 0.267 131 S C -0.317 174.448 174.600 0.274 0.000 1.276 131 S CA -0.682 57.718 58.200 0.334 0.000 0.998 131 S CB 1.716 65.081 63.200 0.275 0.000 0.953 131 S HN 0.524 nan 8.310 nan 0.000 0.547 132 V N 1.368 121.427 119.914 0.242 0.000 2.612 132 V HA 0.414 4.531 4.120 -0.005 0.000 0.301 132 V C -0.421 175.756 176.094 0.137 0.000 1.059 132 V CA -0.646 61.743 62.300 0.148 0.000 0.886 132 V CB 1.687 33.503 31.823 -0.012 0.000 1.007 132 V HN 0.932 nan 8.190 nan 0.000 0.426 133 E N 3.667 123.981 120.200 0.191 0.000 2.183 133 E HA 0.831 5.178 4.350 -0.005 0.000 0.271 133 E C -0.608 176.097 176.600 0.174 0.000 0.919 133 E CA -0.352 56.156 56.400 0.180 0.000 0.781 133 E CB 2.196 32.035 29.700 0.232 0.000 1.140 133 E HN 0.844 nan 8.360 nan 0.000 0.402 134 A N 3.704 126.625 122.820 0.168 0.000 2.464 134 A HA 0.684 5.001 4.320 -0.005 0.000 0.268 134 A C -0.955 176.726 177.584 0.163 0.000 1.244 134 A CA -0.638 51.519 52.037 0.200 0.000 0.871 134 A CB 1.641 20.849 19.000 0.347 0.000 1.400 134 A HN 0.723 nan 8.150 nan 0.000 0.455 135 E N -0.957 119.293 120.200 0.083 0.000 2.343 135 E HA 0.534 4.881 4.350 -0.005 0.000 0.278 135 E C -2.415 174.065 176.600 -0.200 0.000 0.910 135 E CA -0.575 55.796 56.400 -0.047 0.000 0.757 135 E CB 1.894 31.558 29.700 -0.061 0.000 1.218 135 E HN 0.430 nan 8.360 nan 0.000 0.435 136 L N 3.857 124.961 121.223 -0.200 0.000 2.377 136 L HA 0.811 5.148 4.340 -0.005 0.000 0.270 136 L C -0.235 176.570 176.870 -0.107 0.000 0.991 136 L CA 0.742 55.435 54.840 -0.245 0.000 0.851 136 L CB 1.014 42.890 42.059 -0.304 0.000 1.218 136 L HN 0.747 nan 8.230 nan 0.000 0.420 154 E N 1.112 121.308 120.200 -0.006 0.000 2.129 154 E HA 0.588 4.935 4.350 -0.005 0.000 0.268 154 E C -2.228 174.375 176.600 0.004 0.000 0.900 154 E CA -2.188 54.207 56.400 -0.007 0.000 0.755 154 E CB 1.523 31.210 29.700 -0.022 0.000 1.117 154 E HN 0.185 nan 8.360 nan 0.000 0.410 155 P HA -0.302 nan 4.420 nan 0.000 0.222 155 P C 0.929 178.246 177.300 0.028 0.000 1.157 155 P CA 1.482 64.593 63.100 0.019 0.000 0.905 155 P CB 0.223 31.929 31.700 0.010 0.000 0.792 156 Q N -0.448 119.360 119.800 0.013 0.000 2.014 156 Q HA -0.195 4.142 4.340 -0.005 0.000 0.207 156 Q C 1.871 177.896 176.000 0.041 0.000 0.993 156 Q CA 1.704 57.515 55.803 0.014 0.000 0.850 156 Q CB -1.465 27.266 28.738 -0.013 0.000 0.916 156 Q HN 0.390 nan 8.270 nan 0.000 0.417 157 D N 0.426 120.840 120.400 0.022 0.000 2.172 157 D HA -0.178 4.459 4.640 -0.005 0.000 0.196 157 D C 1.683 178.142 176.300 0.265 0.000 0.999 157 D CA 1.567 55.623 54.000 0.095 0.000 0.856 157 D CB -0.270 40.542 40.800 0.019 0.000 0.934 157 D HN 0.310 nan 8.370 nan 0.000 0.453 158 A N 0.782 123.706 122.820 0.173 0.000 1.933 158 A HA -0.211 4.107 4.320 -0.005 0.000 0.218 158 A C 2.117 179.825 177.584 0.206 0.000 1.175 158 A CA 1.612 53.769 52.037 0.200 0.000 0.628 158 A CB -0.397 18.670 19.000 0.112 0.000 0.814 158 A HN 0.145 nan 8.150 nan 0.000 0.444 159 K N -0.424 120.062 120.400 0.143 0.000 1.973 159 K HA -0.172 4.146 4.320 -0.005 0.000 0.212 159 K C 2.033 178.712 176.600 0.132 0.000 1.047 159 K CA 1.819 58.168 56.287 0.104 0.000 0.937 159 K CB -0.138 32.402 32.500 0.067 0.000 0.721 159 K HN 0.227 nan 8.250 nan 0.000 0.440 160 K N 0.071 120.582 120.400 0.185 0.000 2.147 160 K HA -0.127 4.190 4.320 -0.005 0.000 0.205 160 K C 1.728 178.472 176.600 0.240 0.000 1.049 160 K CA 1.158 57.571 56.287 0.210 0.000 0.936 160 K CB -0.390 32.269 32.500 0.266 0.000 0.722 160 K HN 0.162 nan 8.250 nan 0.000 0.446 161 F N 0.586 120.628 119.950 0.153 0.000 2.102 161 F HA -0.186 4.338 4.527 -0.005 0.000 0.298 161 F C 1.631 177.417 175.800 -0.023 0.000 1.105 161 F CA 1.167 59.170 58.000 0.006 0.000 1.239 161 F CB -0.457 38.548 39.000 0.008 0.000 0.991 161 F HN -0.217 nan 8.300 nan 0.000 0.474 162 V N 1.027 120.837 119.914 -0.174 0.000 2.343 162 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 162 V C 2.416 178.407 176.094 -0.172 0.000 1.051 162 V CA 2.160 64.302 62.300 -0.264 0.000 1.036 162 V CB -0.860 30.911 31.823 -0.085 0.000 0.654 162 V HN 0.333 nan 8.190 nan 0.000 0.451 163 E N 0.255 120.417 120.200 -0.064 0.000 2.070 163 E HA -0.234 4.113 4.350 -0.005 0.000 0.197 163 E C 2.142 178.706 176.600 -0.061 0.000 1.004 163 E CA 1.541 57.921 56.400 -0.033 0.000 0.805 163 E CB -0.236 29.475 29.700 0.018 0.000 0.744 163 E HN 0.525 nan 8.360 nan 0.000 0.451 164 L N 0.271 121.446 121.223 -0.079 0.000 2.375 164 L HA -0.040 4.297 4.340 -0.005 0.000 0.215 164 L C 2.545 179.317 176.870 -0.164 0.000 1.108 164 L CA 1.173 55.964 54.840 -0.083 0.000 0.830 164 L CB -0.080 41.964 42.059 -0.025 0.000 0.959 164 L HN 0.218 nan 8.230 nan 0.000 0.457 165 T N -4.968 109.404 114.554 -0.302 0.000 3.071 165 T HA 0.232 4.579 4.350 -0.005 0.000 0.239 165 T C 1.446 175.987 174.700 -0.264 0.000 0.997 165 T CA 0.557 62.446 62.100 -0.352 0.000 1.134 165 T CB 0.329 68.821 68.868 -0.627 0.000 0.928 165 T HN 0.228 nan 8.240 nan 0.000 0.453 166 G N 1.943 110.597 108.800 -0.244 0.000 2.212 166 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.255 166 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.255 166 G C 0.111 174.972 174.900 -0.066 0.000 1.062 166 G CA 0.118 45.153 45.100 -0.108 0.000 0.815 166 G HN 1.535 nan 8.290 nan 0.000 0.497 167 V N -3.002 116.827 119.914 -0.142 0.000 3.133 167 V HA 0.689 4.806 4.120 -0.005 0.000 0.305 167 V C 1.114 177.233 176.094 0.043 0.000 1.084 167 V CA 0.650 62.910 62.300 -0.067 0.000 1.089 167 V CB 1.276 33.035 31.823 -0.106 0.000 1.073 167 V HN 0.126 nan 8.190 nan 0.000 0.477 168 D N 1.601 122.071 120.400 0.117 0.000 2.348 168 D HA 0.507 5.144 4.640 -0.005 0.000 0.211 168 D C 0.520 176.843 176.300 0.038 0.000 0.998 168 D CA 1.300 55.365 54.000 0.108 0.000 0.873 168 D CB 0.343 41.251 40.800 0.179 0.000 0.925 168 D HN 1.059 nan 8.370 nan 0.000 0.524 169 A N 0.277 123.120 122.820 0.038 0.000 2.604 169 A HA 0.619 4.937 4.320 -0.005 0.000 0.295 169 A C -2.202 175.411 177.584 0.048 0.000 1.067 169 A CA -0.685 51.364 52.037 0.020 0.000 0.683 169 A CB 1.380 20.382 19.000 0.003 0.000 1.281 169 A HN 0.048 nan 8.150 nan 0.000 0.407 170 L N 1.515 122.762 121.223 0.040 0.000 2.441 170 L HA 0.791 5.128 4.340 -0.005 0.000 0.270 170 L C 0.253 177.129 176.870 0.010 0.000 0.973 170 L CA -0.083 54.803 54.840 0.077 0.000 0.842 170 L CB 1.158 43.299 42.059 0.136 0.000 1.239 170 L HN 1.340 nan 8.230 nan 0.000 0.406 171 A N 4.176 126.970 122.820 -0.042 0.000 2.366 171 A HA 0.689 5.006 4.320 -0.005 0.000 0.249 171 A C -0.326 177.159 177.584 -0.165 0.000 1.084 171 A CA 0.309 52.211 52.037 -0.225 0.000 0.794 171 A CB 0.450 19.116 19.000 -0.555 0.000 1.034 171 A HN 1.351 nan 8.150 nan 0.000 0.491 172 V N -2.456 117.352 119.914 -0.178 0.000 3.114 172 V HA 0.855 4.972 4.120 -0.005 0.000 0.308 172 V C 0.047 176.092 176.094 -0.081 0.000 1.168 172 V CA -0.623 61.618 62.300 -0.097 0.000 1.015 172 V CB 1.198 32.992 31.823 -0.049 0.000 1.050 172 V HN 1.717 nan 8.190 nan 0.000 0.433 173 A N 3.312 126.105 122.820 -0.046 0.000 2.309 173 A HA 0.891 5.208 4.320 -0.005 0.000 0.290 173 A C -0.199 177.380 177.584 -0.009 0.000 1.206 173 A CA -0.121 51.904 52.037 -0.020 0.000 0.850 173 A CB -0.337 18.657 19.000 -0.010 0.000 1.118 173 A HN 1.743 nan 8.150 nan 0.000 0.523 192 A N 3.588 126.421 122.820 0.021 0.000 2.288 192 A HA 0.801 5.118 4.320 -0.005 0.000 0.320 192 A C -0.355 177.251 177.584 0.037 0.000 1.217 192 A CA -0.201 51.850 52.037 0.023 0.000 0.840 192 A CB 0.410 19.420 19.000 0.017 0.000 1.179 192 A HN 0.645 nan 8.150 nan 0.000 0.504 193 I N 1.366 121.966 120.570 0.051 0.000 3.817 193 I HA 0.193 4.361 4.170 -0.005 0.000 0.322 193 I C 0.358 176.532 176.117 0.095 0.000 1.512 193 I CA -0.032 61.323 61.300 0.092 0.000 1.066 193 I CB 0.689 38.786 38.000 0.161 0.000 1.336 193 I HN 0.582 nan 8.210 nan 0.000 0.539 194 D N 0.547 120.982 120.400 0.057 0.000 2.455 194 D HA 0.044 4.681 4.640 -0.005 0.000 0.228 194 D C 1.867 178.182 176.300 0.025 0.000 1.070 194 D CA 0.153 54.181 54.000 0.045 0.000 0.881 194 D CB -0.039 40.784 40.800 0.038 0.000 1.087 194 D HN 0.162 nan 8.370 nan 0.000 0.498 195 R N 1.027 121.539 120.500 0.021 0.000 2.091 195 R HA -0.042 4.295 4.340 -0.005 0.000 0.238 195 R C 2.424 178.729 176.300 0.008 0.000 1.136 195 R CA 1.172 57.279 56.100 0.012 0.000 0.959 195 R CB -0.448 29.858 30.300 0.010 0.000 0.856 195 R HN 0.031 nan 8.270 nan 0.000 0.437 196 V N 1.465 121.385 119.914 0.010 0.000 2.324 196 V HA -0.306 3.811 4.120 -0.005 0.000 0.250 196 V C 2.291 178.379 176.094 -0.010 0.000 1.060 196 V CA 1.840 64.140 62.300 -0.000 0.000 1.042 196 V CB -0.419 31.407 31.823 0.004 0.000 0.650 196 V HN 0.196 nan 8.190 nan 0.000 0.450 197 K N 0.586 120.981 120.400 -0.009 0.000 2.007 197 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 197 K C 2.257 178.849 176.600 -0.012 0.000 1.047 197 K CA 2.066 58.342 56.287 -0.018 0.000 0.937 197 K CB -1.090 31.398 32.500 -0.019 0.000 0.718 197 K HN 0.673 nan 8.250 nan 0.000 0.438 198 T N 0.758 115.309 114.554 -0.004 0.000 2.544 198 T HA -0.231 4.116 4.350 -0.005 0.000 0.264 198 T C 2.057 176.757 174.700 0.000 0.000 1.096 198 T CA 2.073 64.172 62.100 -0.001 0.000 1.181 198 T CB -0.871 67.999 68.868 0.003 0.000 0.864 198 T HN 0.190 nan 8.240 nan 0.000 0.415 199 I N 1.690 122.263 120.570 0.004 0.000 2.185 199 I HA -0.254 3.913 4.170 -0.005 0.000 0.246 199 I C 3.051 179.170 176.117 0.002 0.000 1.088 199 I CA 1.683 62.989 61.300 0.010 0.000 1.347 199 I CB -0.623 37.384 38.000 0.011 0.000 1.041 199 I HN 0.373 nan 8.210 nan 0.000 0.415 200 S N 0.526 116.220 115.700 -0.011 0.000 2.359 200 S HA -0.244 4.224 4.470 -0.005 0.000 0.224 200 S C 1.741 176.327 174.600 -0.024 0.000 1.035 200 S CA 2.097 60.283 58.200 -0.024 0.000 1.018 200 S CB -0.255 62.923 63.200 -0.036 0.000 0.876 200 S HN 0.398 nan 8.310 nan 0.000 0.448 201 D N 0.705 121.093 120.400 -0.020 0.000 2.162 201 D HA 0.022 4.659 4.640 -0.005 0.000 0.203 201 D C 2.008 178.300 176.300 -0.014 0.000 0.967 201 D CA 0.597 54.584 54.000 -0.021 0.000 0.840 201 D CB -0.242 40.546 40.800 -0.020 0.000 0.972 201 D HN 0.317 nan 8.370 nan 0.000 0.482 202 L N 0.974 122.195 121.223 -0.004 0.000 2.093 202 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 202 L C 2.571 179.444 176.870 0.005 0.000 1.085 202 L CA 1.554 56.396 54.840 0.003 0.000 0.755 202 L CB -2.041 40.025 42.059 0.013 0.000 0.904 202 L HN 0.154 nan 8.230 nan 0.000 0.435 203 T N -3.562 110.996 114.554 0.007 0.000 3.014 203 T HA 0.146 4.493 4.350 -0.005 0.000 0.263 203 T C 1.538 176.228 174.700 -0.016 0.000 1.078 203 T CA 0.627 62.730 62.100 0.005 0.000 1.135 203 T CB -0.267 68.612 68.868 0.018 0.000 0.895 203 T HN 0.395 nan 8.240 nan 0.000 0.480 204 G N 2.307 111.092 108.800 -0.025 0.000 2.225 204 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.267 204 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.267 204 G C 0.065 174.931 174.900 -0.056 0.000 1.024 204 G CA 0.725 45.800 45.100 -0.043 0.000 0.784 204 G HN 1.192 nan 8.290 nan 0.000 0.507 205 I N -4.118 116.421 120.570 -0.050 0.000 3.239 205 I HA 0.807 4.974 4.170 -0.005 0.000 0.314 205 I C -2.658 173.419 176.117 -0.066 0.000 1.126 205 I CA -3.442 57.822 61.300 -0.061 0.000 0.973 205 I CB 1.796 39.770 38.000 -0.045 0.000 1.252 205 I HN -0.155 nan 8.210 nan 0.000 0.463 206 P HA 0.283 nan 4.420 nan 0.000 0.265 206 P C -0.730 176.535 177.300 -0.059 0.000 1.222 206 P CA 0.196 63.245 63.100 -0.085 0.000 0.767 206 P CB 0.403 32.043 31.700 -0.099 0.000 0.801 207 L N 3.153 124.339 121.223 -0.062 0.000 2.469 207 L HA 0.597 4.934 4.340 -0.005 0.000 0.253 207 L C 0.129 176.963 176.870 -0.060 0.000 1.143 207 L CA -0.878 53.933 54.840 -0.049 0.000 0.804 207 L CB 0.641 42.672 42.059 -0.047 0.000 1.214 207 L HN 0.078 nan 8.230 nan 0.000 0.476 208 V N 0.732 120.610 119.914 -0.061 0.000 2.711 208 V HA 0.341 4.458 4.120 -0.005 0.000 0.304 208 V C -0.423 175.632 176.094 -0.066 0.000 1.097 208 V CA -0.468 61.805 62.300 -0.046 0.000 0.906 208 V CB 1.839 33.673 31.823 0.019 0.000 1.015 208 V HN 0.653 nan 8.190 nan 0.000 0.427 209 M N 4.441 124.040 119.600 -0.001 0.000 2.080 209 M HA 0.483 4.960 4.480 -0.005 0.000 0.350 209 M C -0.205 176.217 176.300 0.204 0.000 1.173 209 M CA -0.097 55.223 55.300 0.033 0.000 1.052 209 M CB 0.474 33.073 32.600 -0.001 0.000 1.577 209 M HN 0.750 nan 8.290 nan 0.000 0.455 210 H N 0.780 119.855 119.070 0.009 0.000 2.508 210 H HA 0.356 4.910 4.556 -0.005 0.000 0.344 210 H C 0.843 176.190 175.328 0.032 0.000 1.192 210 H CA -0.425 55.641 56.048 0.029 0.000 1.290 210 H CB 1.232 31.048 29.762 0.091 0.000 1.571 210 H HN 0.943 nan 8.280 nan 0.000 0.555 211 G N 1.078 109.961 108.800 0.139 0.000 2.386 211 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.295 211 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.295 211 G C 0.426 175.373 174.900 0.078 0.000 0.979 211 G CA 0.931 46.085 45.100 0.090 0.000 1.193 211 G HN 0.488 nan 8.290 nan 0.000 0.508 212 S N -0.435 115.305 115.700 0.068 0.000 2.552 212 S HA 0.512 4.979 4.470 -0.005 0.000 0.246 212 S C 1.060 175.719 174.600 0.098 0.000 1.019 212 S CA 0.246 58.492 58.200 0.077 0.000 1.045 212 S CB -0.024 63.209 63.200 0.054 0.000 0.784 212 S HN 0.553 nan 8.310 nan 0.000 0.453 213 S N 0.574 116.325 115.700 0.084 0.000 2.562 213 S HA 0.312 4.780 4.470 -0.005 0.000 0.275 213 S C 1.030 175.677 174.600 0.078 0.000 1.281 213 S CA -0.560 57.692 58.200 0.086 0.000 1.045 213 S CB 1.615 64.857 63.200 0.069 0.000 0.962 213 S HN 0.439 nan 8.310 nan 0.000 0.503 214 S N 1.339 117.087 115.700 0.079 0.000 2.456 214 S HA 0.048 4.516 4.470 -0.005 0.000 0.224 214 S C 0.389 175.018 174.600 0.048 0.000 1.035 214 S CA -0.008 58.231 58.200 0.064 0.000 0.940 214 S CB -0.005 63.233 63.200 0.063 0.000 0.799 214 S HN 0.714 nan 8.310 nan 0.000 0.508 215 V N 1.970 121.912 119.914 0.047 0.000 6.016 215 V HA -0.137 3.980 4.120 -0.005 0.000 0.265 215 V C -2.711 173.401 176.094 0.030 0.000 0.621 215 V CA -0.308 62.014 62.300 0.037 0.000 0.592 215 V CB -2.273 29.570 31.823 0.034 0.000 0.298 215 V HN 0.263 nan 8.190 nan 0.000 0.615 216 P HA 0.075 nan 4.420 nan 0.000 0.266 216 P C 1.113 178.425 177.300 0.020 0.000 1.195 216 P CA 0.075 63.188 63.100 0.022 0.000 0.768 216 P CB 0.607 32.318 31.700 0.018 0.000 0.838 217 K N 2.494 122.904 120.400 0.017 0.000 2.207 217 K HA -0.293 4.024 4.320 -0.005 0.000 0.208 217 K C 1.152 177.762 176.600 0.017 0.000 1.046 217 K CA 2.422 58.718 56.287 0.015 0.000 0.929 217 K CB -0.162 32.345 32.500 0.012 0.000 0.720 217 K HN 0.607 nan 8.250 nan 0.000 0.463 218 D N -0.822 119.589 120.400 0.018 0.000 2.216 218 D HA -0.093 4.544 4.640 -0.005 0.000 0.208 218 D C 1.865 178.183 176.300 0.029 0.000 0.960 218 D CA 0.644 54.657 54.000 0.022 0.000 0.861 218 D CB -0.383 40.428 40.800 0.019 0.000 0.985 218 D HN 0.042 nan 8.370 nan 0.000 0.493 219 V N 0.567 120.496 119.914 0.025 0.000 2.453 219 V HA -0.152 3.965 4.120 -0.005 0.000 0.247 219 V C 2.581 178.694 176.094 0.031 0.000 1.048 219 V CA 1.629 63.946 62.300 0.027 0.000 1.049 219 V CB -0.576 31.259 31.823 0.021 0.000 0.672 219 V HN 0.321 nan 8.190 nan 0.000 0.457 220 K N -0.039 120.378 120.400 0.028 0.000 2.025 220 K HA -0.229 4.088 4.320 -0.005 0.000 0.207 220 K C 1.788 178.406 176.600 0.030 0.000 1.049 220 K CA 2.049 58.352 56.287 0.027 0.000 0.933 220 K CB -0.382 32.131 32.500 0.022 0.000 0.714 220 K HN 0.409 nan 8.250 nan 0.000 0.438 221 D N 0.806 121.222 120.400 0.027 0.000 2.144 221 D HA -0.155 4.482 4.640 -0.005 0.000 0.200 221 D C 1.954 178.277 176.300 0.038 0.000 0.978 221 D CA 0.936 54.949 54.000 0.021 0.000 0.833 221 D CB -0.012 40.795 40.800 0.012 0.000 0.961 221 D HN 0.327 nan 8.370 nan 0.000 0.470 222 M N 0.484 120.127 119.600 0.070 0.000 2.108 222 M HA -0.175 4.302 4.480 -0.005 0.000 0.261 222 M C 1.987 178.397 176.300 0.184 0.000 1.066 222 M CA 1.283 56.673 55.300 0.149 0.000 1.107 222 M CB 0.096 32.767 32.600 0.118 0.000 1.356 222 M HN -0.043 nan 8.290 nan 0.000 0.406 223 I N 0.026 120.656 120.570 0.100 0.000 2.130 223 I HA -0.321 3.846 4.170 -0.005 0.000 0.232 223 I C 2.047 178.209 176.117 0.075 0.000 1.064 223 I CA 1.076 62.427 61.300 0.086 0.000 1.338 223 I CB -1.020 37.007 38.000 0.045 0.000 1.084 223 I HN 0.314 nan 8.210 nan 0.000 0.404 224 N N 1.272 119.996 118.700 0.040 0.000 2.111 224 N HA -0.292 4.446 4.740 -0.005 0.000 0.197 224 N C 1.730 177.239 175.510 -0.002 0.000 1.011 224 N CA 1.630 54.691 53.050 0.019 0.000 0.880 224 N CB -0.488 38.003 38.487 0.007 0.000 1.031 224 N HN 0.356 nan 8.380 nan 0.000 0.444 225 K N 0.170 120.550 120.400 -0.033 0.000 1.978 225 K HA -0.165 4.152 4.320 -0.005 0.000 0.214 225 K C 1.070 177.569 176.600 -0.168 0.000 1.049 225 K CA 1.379 57.578 56.287 -0.147 0.000 0.939 225 K CB -0.274 32.065 32.500 -0.269 0.000 0.721 225 K HN 0.187 nan 8.250 nan 0.000 0.441 226 Y N -0.242 120.061 120.300 0.006 0.000 2.488 226 Y HA 0.089 4.637 4.550 -0.004 0.000 0.319 226 Y C 1.329 177.239 175.900 0.017 0.000 1.212 226 Y CA 0.840 58.947 58.100 0.012 0.000 1.273 226 Y CB 0.388 38.853 38.460 0.008 0.000 1.074 226 Y HN 0.555 nan 8.280 nan 0.000 0.503 227 G N -1.634 107.229 108.800 0.105 0.000 2.284 227 G HA2 -0.191 3.767 3.960 -0.005 0.000 0.201 227 G HA3 -0.191 3.767 3.960 -0.005 0.000 0.201 227 G C 0.865 175.800 174.900 0.059 0.000 0.998 227 G CA -0.399 44.748 45.100 0.078 0.000 0.651 227 G HN 0.699 nan 8.290 nan 0.000 0.489 228 G N -0.334 108.503 108.800 0.061 0.000 2.712 228 G HA2 0.439 4.396 3.960 -0.005 0.000 0.258 228 G HA3 0.439 4.396 3.960 -0.005 0.000 0.258 228 G C 0.182 175.100 174.900 0.030 0.000 1.241 228 G CA 0.668 45.793 45.100 0.042 0.000 0.923 228 G HN 0.592 nan 8.290 nan 0.000 0.548 229 K N 0.036 120.451 120.400 0.025 0.000 3.204 229 K HA 0.176 4.493 4.320 -0.005 0.000 0.196 229 K C -1.072 175.539 176.600 0.018 0.000 1.229 229 K CA -0.305 55.993 56.287 0.019 0.000 0.820 229 K CB 0.212 32.723 32.500 0.018 0.000 1.130 229 K HN 0.483 nan 8.250 nan 0.000 0.569 230 M N 0.475 120.086 119.600 0.018 0.000 2.053 230 M HA 0.414 4.892 4.480 -0.005 0.000 0.297 230 M C -2.332 173.979 176.300 0.017 0.000 0.921 230 M CA -1.703 53.607 55.300 0.018 0.000 0.918 230 M CB 1.344 33.956 32.600 0.019 0.000 1.499 230 M HN -0.121 nan 8.290 nan 0.000 0.422 231 P HA 0.092 nan 4.420 nan 0.000 0.224 231 P C -0.403 176.905 177.300 0.013 0.000 1.159 231 P CA 0.936 64.043 63.100 0.012 0.000 0.824 231 P CB 0.439 32.145 31.700 0.010 0.000 0.833 232 D N -0.046 120.363 120.400 0.014 0.000 2.838 232 D HA 0.288 4.925 4.640 -0.005 0.000 0.245 232 D C 0.633 176.944 176.300 0.018 0.000 1.424 232 D CA 0.352 54.361 54.000 0.015 0.000 1.214 232 D CB -0.753 40.056 40.800 0.014 0.000 0.937 232 D HN 0.011 nan 8.370 nan 0.000 0.232 233 A N 0.152 122.983 122.820 0.020 0.000 2.925 233 A HA -0.104 4.213 4.320 -0.005 0.000 0.265 233 A C 0.802 178.402 177.584 0.026 0.000 1.419 233 A CA 0.554 52.605 52.037 0.023 0.000 0.807 233 A CB -2.372 16.642 19.000 0.024 0.000 1.043 233 A HN 1.180 nan 8.150 nan 0.000 0.600 234 V N -5.406 114.522 119.914 0.024 0.000 5.842 234 V HA -0.002 4.115 4.120 -0.005 0.000 0.251 234 V C 1.127 177.239 176.094 0.030 0.000 0.667 234 V CA 1.209 63.524 62.300 0.025 0.000 0.844 234 V CB -2.397 29.442 31.823 0.025 0.000 0.924 234 V HN 2.263 nan 8.190 nan 0.000 0.443 235 G N 1.473 110.291 108.800 0.030 0.000 2.562 235 G HA2 0.634 4.591 3.960 -0.005 0.000 0.275 235 G HA3 0.634 4.591 3.960 -0.005 0.000 0.275 235 G C -0.402 174.521 174.900 0.039 0.000 1.196 235 G CA -0.325 44.797 45.100 0.036 0.000 0.908 235 G HN 1.431 nan 8.290 nan 0.000 0.524 236 V N 2.035 121.978 119.914 0.049 0.000 2.409 236 V HA 0.296 4.413 4.120 -0.005 0.000 0.290 236 V C -2.220 173.911 176.094 0.062 0.000 1.017 236 V CA -1.404 60.928 62.300 0.054 0.000 0.841 236 V CB 1.861 33.721 31.823 0.062 0.000 1.003 236 V HN 0.547 nan 8.190 nan 0.000 0.426 237 P HA 0.232 nan 4.420 nan 0.000 0.271 237 P C 0.902 178.246 177.300 0.074 0.000 1.220 237 P CA -0.184 62.947 63.100 0.052 0.000 0.768 237 P CB 0.994 32.716 31.700 0.037 0.000 0.848 238 I N 3.550 124.165 120.570 0.076 0.000 2.335 238 I HA -0.268 3.899 4.170 -0.005 0.000 0.251 238 I C 1.802 177.987 176.117 0.112 0.000 1.129 238 I CA 1.646 63.007 61.300 0.103 0.000 1.402 238 I CB -0.440 37.593 38.000 0.055 0.000 1.069 238 I HN 0.343 nan 8.210 nan 0.000 0.424 239 E N 0.093 120.341 120.200 0.080 0.000 2.085 239 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 239 E C 2.162 178.823 176.600 0.102 0.000 0.994 239 E CA 1.776 58.224 56.400 0.080 0.000 0.801 239 E CB -0.928 28.800 29.700 0.047 0.000 0.743 239 E HN 0.540 nan 8.360 nan 0.000 0.453 240 S N 1.360 117.110 115.700 0.083 0.000 2.399 240 S HA -0.070 4.397 4.470 -0.005 0.000 0.231 240 S C 2.240 176.921 174.600 0.135 0.000 1.022 240 S CA 0.945 59.197 58.200 0.086 0.000 0.983 240 S CB -0.274 62.960 63.200 0.057 0.000 0.803 240 S HN 0.209 nan 8.310 nan 0.000 0.480 241 I N 1.185 121.842 120.570 0.145 0.000 2.277 241 I HA -0.095 4.072 4.170 -0.005 0.000 0.243 241 I C 2.228 178.448 176.117 0.172 0.000 1.094 241 I CA 0.674 62.068 61.300 0.157 0.000 1.393 241 I CB -0.690 37.441 38.000 0.219 0.000 1.078 241 I HN 0.124 nan 8.210 nan 0.000 0.417 242 V N 1.014 121.052 119.914 0.206 0.000 2.278 242 V HA -0.388 3.729 4.120 -0.005 0.000 0.251 242 V C 2.589 178.776 176.094 0.154 0.000 1.062 242 V CA 2.401 64.816 62.300 0.191 0.000 1.038 242 V CB -1.108 30.816 31.823 0.170 0.000 0.646 242 V HN 0.538 nan 8.190 nan 0.000 0.447 243 H N 0.190 119.301 119.070 0.069 0.000 2.389 243 H HA -0.112 4.441 4.556 -0.005 0.000 0.299 243 H C 2.260 177.610 175.328 0.037 0.000 1.081 243 H CA 1.739 57.816 56.048 0.048 0.000 1.345 243 H CB 0.101 29.887 29.762 0.040 0.000 1.393 243 H HN 0.420 nan 8.280 nan 0.000 0.520 244 A N 1.163 124.067 122.820 0.140 0.000 1.933 244 A HA -0.102 4.216 4.320 -0.005 0.000 0.218 244 A C 2.701 180.282 177.584 -0.005 0.000 1.175 244 A CA 1.268 53.342 52.037 0.061 0.000 0.628 244 A CB -0.710 18.330 19.000 0.067 0.000 0.814 244 A HN 0.432 nan 8.150 nan 0.000 0.444 245 I N -0.252 120.323 120.570 0.009 0.000 2.226 245 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 245 I C 2.670 178.767 176.117 -0.034 0.000 1.100 245 I CA 1.147 62.440 61.300 -0.012 0.000 1.374 245 I CB -0.676 37.346 38.000 0.036 0.000 1.057 245 I HN 0.394 nan 8.210 nan 0.000 0.413 246 G N 0.459 109.234 108.800 -0.042 0.000 2.462 246 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.220 246 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.220 246 G C 1.422 176.266 174.900 -0.093 0.000 1.121 246 G CA 0.577 45.635 45.100 -0.071 0.000 0.758 246 G HN 0.313 nan 8.290 nan 0.000 0.559 247 E N -0.132 120.007 120.200 -0.101 0.000 2.478 247 E HA 0.182 4.529 4.350 -0.005 0.000 0.194 247 E C 1.723 178.286 176.600 -0.061 0.000 1.045 247 E CA 0.621 56.973 56.400 -0.081 0.000 0.868 247 E CB 0.121 29.780 29.700 -0.069 0.000 0.885 247 E HN 0.476 nan 8.360 nan 0.000 0.505 248 G N 0.438 109.199 108.800 -0.066 0.000 2.151 248 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.140 248 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.140 248 G C 0.121 174.974 174.900 -0.078 0.000 1.020 248 G CA -0.042 45.012 45.100 -0.076 0.000 0.688 248 G HN 0.107 nan 8.290 nan 0.000 0.500 249 V N 1.201 121.073 119.914 -0.071 0.000 2.421 249 V HA 0.194 4.312 4.120 -0.005 0.000 0.271 249 V C 1.538 177.561 176.094 -0.117 0.000 1.031 249 V CA 0.528 62.778 62.300 -0.084 0.000 1.032 249 V CB 0.774 32.555 31.823 -0.070 0.000 1.009 249 V HN 0.501 nan 8.190 nan 0.000 0.477 250 C N 3.853 123.071 119.300 -0.137 0.000 2.906 250 C HA 0.309 4.766 4.460 -0.005 0.000 0.274 250 C C 0.906 175.790 174.990 -0.177 0.000 1.257 250 C CA -0.435 58.477 59.018 -0.177 0.000 1.695 250 C CB -1.085 26.540 27.740 -0.193 0.000 1.958 250 C HN 0.850 nan 8.230 nan 0.000 0.619 251 K N 1.241 121.538 120.400 -0.171 0.000 2.507 251 K HA 0.618 4.935 4.320 -0.005 0.000 0.251 251 K C -1.584 174.884 176.600 -0.221 0.000 0.943 251 K CA -0.409 55.769 56.287 -0.182 0.000 0.794 251 K CB 0.780 33.205 32.500 -0.125 0.000 1.188 251 K HN 0.147 nan 8.250 nan 0.000 0.428 252 I N 4.113 124.473 120.570 -0.350 0.000 2.503 252 I HA 0.195 4.362 4.170 -0.005 0.000 0.277 252 I C -0.700 175.230 176.117 -0.312 0.000 1.078 252 I CA -0.866 60.203 61.300 -0.386 0.000 1.184 252 I CB 1.025 38.551 38.000 -0.789 0.000 1.353 252 I HN 0.506 nan 8.210 nan 0.000 0.490 253 N N 4.891 123.489 118.700 -0.170 0.000 2.411 253 N HA 0.045 4.782 4.740 -0.005 0.000 0.282 253 N C -0.524 174.906 175.510 -0.132 0.000 1.322 253 N CA 0.271 53.211 53.050 -0.184 0.000 0.943 253 N CB 0.517 38.878 38.487 -0.209 0.000 1.266 253 N HN 0.198 nan 8.380 nan 0.000 0.486 254 V N 2.253 122.068 119.914 -0.166 0.000 2.370 254 V HA 0.170 4.287 4.120 -0.005 0.000 0.283 254 V C 0.622 176.753 176.094 0.061 0.000 1.023 254 V CA -0.354 61.948 62.300 0.004 0.000 0.857 254 V CB 1.786 33.696 31.823 0.144 0.000 0.985 254 V HN 0.552 nan 8.190 nan 0.000 0.443 255 D N 2.033 122.462 120.400 0.048 0.000 3.203 255 D HA 0.047 4.684 4.640 -0.005 0.000 0.249 255 D C 1.973 178.303 176.300 0.050 0.000 1.522 255 D CA 0.812 54.835 54.000 0.039 0.000 1.248 255 D CB 0.768 41.555 40.800 -0.022 0.000 1.126 255 D HN 0.389 nan 8.370 nan 0.000 0.326 256 S N 0.773 116.495 115.700 0.036 0.000 2.400 256 S HA -0.136 4.331 4.470 -0.005 0.000 0.232 256 S C 1.254 175.880 174.600 0.043 0.000 1.025 256 S CA 1.172 59.391 58.200 0.032 0.000 0.993 256 S CB -0.281 62.937 63.200 0.029 0.000 0.808 256 S HN 0.279 nan 8.310 nan 0.000 0.478 257 D N 0.989 121.428 120.400 0.065 0.000 2.123 257 D HA -0.056 4.582 4.640 -0.005 0.000 0.196 257 D C 2.171 178.505 176.300 0.057 0.000 0.992 257 D CA 1.013 55.053 54.000 0.068 0.000 0.833 257 D CB -0.386 40.473 40.800 0.098 0.000 0.954 257 D HN 0.267 nan 8.370 nan 0.000 0.455 258 S N 0.349 116.094 115.700 0.074 0.000 2.356 258 S HA -0.132 4.336 4.470 -0.005 0.000 0.223 258 S C 1.934 176.546 174.600 0.019 0.000 1.032 258 S CA 0.889 59.118 58.200 0.048 0.000 1.005 258 S CB 0.029 63.274 63.200 0.075 0.000 0.867 258 S HN 0.253 nan 8.310 nan 0.000 0.449 259 R N 0.704 121.214 120.500 0.017 0.000 2.094 259 R HA -0.089 4.248 4.340 -0.005 0.000 0.239 259 R C 2.484 178.784 176.300 -0.001 0.000 1.137 259 R CA 1.646 57.746 56.100 -0.000 0.000 0.943 259 R CB -0.450 29.847 30.300 -0.005 0.000 0.850 259 R HN 0.374 nan 8.270 nan 0.000 0.433 260 M N 0.278 119.883 119.600 0.009 0.000 2.286 260 M HA -0.228 4.249 4.480 -0.005 0.000 0.262 260 M C 2.583 178.883 176.300 0.000 0.000 1.071 260 M CA 1.932 57.236 55.300 0.007 0.000 1.091 260 M CB -0.597 32.014 32.600 0.017 0.000 1.260 260 M HN 0.347 nan 8.290 nan 0.000 0.442 261 A N 0.265 123.087 122.820 0.003 0.000 1.942 261 A HA -0.374 3.943 4.320 -0.005 0.000 0.227 261 A C 2.131 179.703 177.584 -0.020 0.000 1.445 261 A CA 2.910 54.943 52.037 -0.006 0.000 0.704 261 A CB -1.167 17.828 19.000 -0.008 0.000 0.841 261 A HN 0.677 nan 8.150 nan 0.000 0.495 262 M N -1.239 118.349 119.600 -0.021 0.000 2.084 262 M HA -0.161 4.317 4.480 -0.005 0.000 0.259 262 M C 1.986 178.257 176.300 -0.048 0.000 1.072 262 M CA 2.610 57.892 55.300 -0.029 0.000 1.107 262 M CB -0.513 32.074 32.600 -0.021 0.000 1.299 262 M HN 0.409 nan 8.290 nan 0.000 0.413 263 T N 0.236 114.763 114.554 -0.045 0.000 3.118 263 T HA -0.065 4.283 4.350 -0.005 0.000 0.269 263 T C 1.320 175.980 174.700 -0.066 0.000 1.166 263 T CA 0.874 62.934 62.100 -0.066 0.000 1.073 263 T CB -0.874 67.969 68.868 -0.041 0.000 0.884 263 T HN 0.725 nan 8.240 nan 0.000 0.550 264 G N 1.225 109.997 108.800 -0.047 0.000 2.456 264 G HA2 0.090 4.047 3.960 -0.005 0.000 0.213 264 G HA3 0.090 4.047 3.960 -0.005 0.000 0.213 264 G C 1.807 176.649 174.900 -0.095 0.000 1.215 264 G CA 0.545 45.625 45.100 -0.034 0.000 0.805 264 G HN 0.520 nan 8.290 nan 0.000 0.537 265 A N 0.719 123.480 122.820 -0.098 0.000 1.902 265 A HA 0.048 4.365 4.320 -0.005 0.000 0.217 265 A C 2.406 179.876 177.584 -0.189 0.000 1.181 265 A CA 1.323 53.285 52.037 -0.126 0.000 0.623 265 A CB -0.413 18.544 19.000 -0.071 0.000 0.818 265 A HN 0.387 nan 8.150 nan 0.000 0.443 266 I N -0.801 119.639 120.570 -0.217 0.000 2.286 266 I HA -0.283 3.884 4.170 -0.005 0.000 0.248 266 I C 2.727 178.453 176.117 -0.651 0.000 1.115 266 I CA 1.340 62.387 61.300 -0.423 0.000 1.392 266 I CB -0.373 37.359 38.000 -0.446 0.000 1.065 266 I HN 0.316 nan 8.210 nan 0.000 0.418 267 R N 0.791 121.044 120.500 -0.413 0.000 2.075 267 R HA -0.148 4.189 4.340 -0.005 0.000 0.232 267 R C 2.305 178.405 176.300 -0.334 0.000 1.126 267 R CA 1.083 57.019 56.100 -0.272 0.000 0.963 267 R CB -0.330 29.927 30.300 -0.072 0.000 0.858 267 R HN 0.245 nan 8.270 nan 0.000 0.435 268 K N 0.691 120.708 120.400 -0.637 0.000 2.034 268 K HA -0.177 4.140 4.320 -0.005 0.000 0.214 268 K C 1.997 178.369 176.600 -0.380 0.000 1.051 268 K CA 1.778 57.455 56.287 -1.017 0.000 0.931 268 K CB -0.102 31.957 32.500 -0.736 0.000 0.715 268 K HN -0.025 nan 8.250 nan 0.000 0.446 269 V N 0.615 120.443 119.914 -0.143 0.000 2.358 269 V HA -0.213 3.904 4.120 -0.005 0.000 0.246 269 V C 2.085 178.344 176.094 0.274 0.000 1.047 269 V CA 1.498 63.866 62.300 0.113 0.000 1.035 269 V CB -0.585 31.345 31.823 0.178 0.000 0.658 269 V HN 0.240 nan 8.190 nan 0.000 0.452 270 F N 0.132 120.035 119.950 -0.079 0.000 2.161 270 F HA -0.158 4.365 4.527 -0.005 0.000 0.300 270 F C 2.268 178.058 175.800 -0.017 0.000 1.089 270 F CA 1.142 59.103 58.000 -0.065 0.000 1.282 270 F CB -1.087 37.848 39.000 -0.109 0.000 1.010 270 F HN 0.004 nan 8.300 nan 0.000 0.485 271 V N -0.747 119.278 119.914 0.185 0.000 2.300 271 V HA -0.182 3.935 4.120 -0.005 0.000 0.241 271 V C 2.135 178.267 176.094 0.062 0.000 1.034 271 V CA 1.539 63.931 62.300 0.154 0.000 1.021 271 V CB -0.581 31.431 31.823 0.314 0.000 0.662 271 V HN 0.115 nan 8.190 nan 0.000 0.458 272 E N -0.827 119.382 120.200 0.014 0.000 2.204 272 E HA -0.150 4.197 4.350 -0.005 0.000 0.195 272 E C 0.200 176.464 176.600 -0.560 0.000 0.990 272 E CA 1.016 57.297 56.400 -0.199 0.000 0.821 272 E CB 0.053 29.678 29.700 -0.126 0.000 0.750 272 E HN 0.749 nan 8.360 nan 0.000 0.477 273 H N -2.000 117.117 119.070 0.078 0.000 2.490 273 H HA 0.147 4.701 4.556 -0.004 0.000 0.230 273 H C -2.116 173.250 175.328 0.065 0.000 1.417 273 H CA -1.495 54.598 56.048 0.075 0.000 1.449 273 H CB 1.043 30.853 29.762 0.081 0.000 1.649 273 H HN 0.039 nan 8.280 nan 0.000 0.519 274 P HA -0.258 nan 4.420 nan 0.000 0.217 274 P C 1.745 179.057 177.300 0.020 0.000 1.148 274 P CA 1.278 64.381 63.100 0.005 0.000 0.828 274 P CB 0.523 32.219 31.700 -0.006 0.000 0.783 275 E N 0.729 120.986 120.200 0.094 0.000 2.112 275 E HA -0.101 4.247 4.350 -0.005 0.000 0.190 275 E C 0.424 177.154 176.600 0.216 0.000 0.979 275 E CA 0.880 57.355 56.400 0.124 0.000 0.814 275 E CB -0.782 28.996 29.700 0.130 0.000 0.762 275 E HN 0.182 nan 8.360 nan 0.000 0.460 276 K N 0.502 121.033 120.400 0.219 0.000 2.489 276 K HA 0.027 4.344 4.320 -0.005 0.000 0.278 276 K C 0.351 177.137 176.600 0.310 0.000 1.000 276 K CA 0.588 57.008 56.287 0.222 0.000 1.012 276 K CB 0.218 32.824 32.500 0.176 0.000 0.903 276 K HN 0.299 nan 8.250 nan 0.000 0.485 277 F N -1.250 118.780 119.950 0.134 0.000 2.974 277 F HA 0.183 4.708 4.527 -0.003 0.000 0.357 277 F C -0.068 175.853 175.800 0.202 0.000 1.114 277 F CA -0.833 57.264 58.000 0.161 0.000 1.099 277 F CB 0.373 39.408 39.000 0.059 0.000 1.205 277 F HN 0.299 nan 8.300 nan 0.000 0.535 278 D N 3.778 123.926 120.400 -0.421 0.000 2.343 278 D HA 0.176 4.813 4.640 -0.005 0.000 0.255 278 D C -1.703 174.396 176.300 -0.334 0.000 1.187 278 D CA -1.758 52.017 54.000 -0.375 0.000 0.875 278 D CB 1.901 42.442 40.800 -0.431 0.000 1.136 278 D HN -0.056 nan 8.370 nan 0.000 0.469 279 P HA -0.200 nan 4.420 nan 0.000 0.217 279 P C 1.159 178.059 177.300 -0.665 0.000 1.162 279 P CA 1.616 64.281 63.100 -0.724 0.000 0.901 279 P CB 0.138 31.665 31.700 -0.288 0.000 0.793 280 R N -0.850 119.435 120.500 -0.358 0.000 2.204 280 R HA -0.185 4.152 4.340 -0.005 0.000 0.253 280 R C 1.652 177.802 176.300 -0.250 0.000 1.172 280 R CA 1.568 57.514 56.100 -0.256 0.000 0.994 280 R CB -0.841 29.354 30.300 -0.175 0.000 0.874 280 R HN 0.284 nan 8.270 nan 0.000 0.462 281 D N -0.961 119.270 120.400 -0.281 0.000 2.323 281 D HA -0.075 4.563 4.640 -0.005 0.000 0.209 281 D C 1.263 177.554 176.300 -0.016 0.000 0.973 281 D CA 0.952 54.876 54.000 -0.127 0.000 0.874 281 D CB 0.268 41.027 40.800 -0.067 0.000 0.930 281 D HN 0.482 nan 8.370 nan 0.000 0.521 282 Y N -2.266 118.032 120.300 -0.003 0.000 2.652 282 Y HA 0.271 4.819 4.550 -0.003 0.000 0.275 282 Y C 1.739 177.604 175.900 -0.059 0.000 1.133 282 Y CA -0.327 57.757 58.100 -0.026 0.000 1.246 282 Y CB -0.549 37.905 38.460 -0.009 0.000 1.334 282 Y HN -0.285 nan 8.280 nan 0.000 0.493 283 L N 2.016 123.070 121.223 -0.282 0.000 2.187 283 L HA -0.040 4.298 4.340 -0.005 0.000 0.213 283 L C 2.491 179.305 176.870 -0.093 0.000 1.100 283 L CA 1.996 56.749 54.840 -0.144 0.000 0.765 283 L CB -1.040 40.891 42.059 -0.213 0.000 0.904 283 L HN 0.571 nan 8.230 nan 0.000 0.437 284 G N -0.142 108.594 108.800 -0.107 0.000 2.464 284 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.214 284 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.214 284 G C -0.548 174.323 174.900 -0.048 0.000 1.218 284 G CA 0.660 45.716 45.100 -0.073 0.000 0.794 284 G HN 0.298 nan 8.290 nan 0.000 0.542 285 P HA -0.057 nan 4.420 nan 0.000 0.218 285 P C 2.013 179.295 177.300 -0.030 0.000 1.146 285 P CA 1.633 64.717 63.100 -0.028 0.000 0.813 285 P CB -0.372 31.317 31.700 -0.018 0.000 0.778 286 G N -0.117 108.668 108.800 -0.025 0.000 2.421 286 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.216 286 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.216 286 G C 1.723 176.604 174.900 -0.031 0.000 1.171 286 G CA 0.615 45.698 45.100 -0.027 0.000 0.775 286 G HN 0.203 nan 8.290 nan 0.000 0.543 287 R N 0.378 120.858 120.500 -0.033 0.000 2.096 287 R HA -0.134 4.203 4.340 -0.005 0.000 0.240 287 R C 2.151 178.425 176.300 -0.043 0.000 1.139 287 R CA 2.054 58.132 56.100 -0.037 0.000 0.952 287 R CB -0.299 29.980 30.300 -0.036 0.000 0.854 287 R HN 0.262 nan 8.270 nan 0.000 0.436 288 D N 0.209 120.585 120.400 -0.040 0.000 2.084 288 D HA -0.151 4.486 4.640 -0.005 0.000 0.194 288 D C 1.844 178.118 176.300 -0.043 0.000 0.990 288 D CA 1.508 55.483 54.000 -0.042 0.000 0.826 288 D CB -0.626 40.153 40.800 -0.036 0.000 0.971 288 D HN 0.369 nan 8.370 nan 0.000 0.453 289 A N 1.195 123.992 122.820 -0.037 0.000 1.909 289 A HA -0.276 4.041 4.320 -0.005 0.000 0.221 289 A C 2.409 179.969 177.584 -0.041 0.000 1.223 289 A CA 1.771 53.788 52.037 -0.034 0.000 0.658 289 A CB -1.082 17.900 19.000 -0.031 0.000 0.831 289 A HN 0.247 nan 8.150 nan 0.000 0.462 290 I N -1.022 119.519 120.570 -0.048 0.000 2.058 290 I HA -0.275 3.892 4.170 -0.005 0.000 0.235 290 I C 2.694 178.755 176.117 -0.094 0.000 1.053 290 I CA 2.000 63.261 61.300 -0.066 0.000 1.313 290 I CB -0.976 36.982 38.000 -0.069 0.000 1.039 290 I HN 0.331 nan 8.210 nan 0.000 0.396 291 T N 0.521 115.018 114.554 -0.095 0.000 2.624 291 T HA -0.244 4.104 4.350 -0.005 0.000 0.266 291 T C 1.572 176.217 174.700 -0.092 0.000 1.050 291 T CA 1.730 63.767 62.100 -0.105 0.000 1.163 291 T CB -0.330 68.489 68.868 -0.082 0.000 0.861 291 T HN 0.351 nan 8.240 nan 0.000 0.443 292 E N 0.195 120.355 120.200 -0.068 0.000 2.502 292 E HA 0.119 4.467 4.350 -0.005 0.000 0.194 292 E C 1.804 178.374 176.600 -0.050 0.000 1.062 292 E CA 0.157 56.524 56.400 -0.055 0.000 0.867 292 E CB -0.100 29.576 29.700 -0.040 0.000 0.888 292 E HN 0.443 nan 8.360 nan 0.000 0.510 293 M N 0.018 119.586 119.600 -0.054 0.000 2.514 293 M HA 0.060 4.538 4.480 -0.005 0.000 0.258 293 M C 1.219 177.485 176.300 -0.056 0.000 1.159 293 M CA 0.399 55.674 55.300 -0.042 0.000 1.116 293 M CB 0.166 32.753 32.600 -0.022 0.000 1.333 293 M HN 0.037 nan 8.290 nan 0.000 0.487 294 L N 0.753 121.916 121.223 -0.101 0.000 2.068 294 L HA -0.025 4.312 4.340 -0.005 0.000 0.204 294 L C 2.241 179.045 176.870 -0.111 0.000 1.076 294 L CA 1.290 56.050 54.840 -0.134 0.000 0.753 294 L CB -0.872 40.994 42.059 -0.322 0.000 0.910 294 L HN 0.185 nan 8.230 nan 0.000 0.439 295 I N -0.190 120.316 120.570 -0.106 0.000 2.147 295 I HA -0.355 3.812 4.170 -0.005 0.000 0.245 295 I C -0.435 175.626 176.117 -0.093 0.000 1.059 295 I CA 1.957 63.204 61.300 -0.089 0.000 1.320 295 I CB -1.163 36.792 38.000 -0.075 0.000 1.021 295 I HN 0.270 nan 8.210 nan 0.000 0.415 296 P HA -0.152 nan 4.420 nan 0.000 0.215 296 P C 1.501 178.685 177.300 -0.194 0.000 1.157 296 P CA 1.307 64.343 63.100 -0.108 0.000 0.859 296 P CB -0.004 31.647 31.700 -0.081 0.000 0.786 297 K N -0.254 119.998 120.400 -0.246 0.000 1.988 297 K HA -0.213 4.104 4.320 -0.005 0.000 0.221 297 K C 1.933 178.031 176.600 -0.836 0.000 1.053 297 K CA 1.900 57.860 56.287 -0.545 0.000 0.959 297 K CB -0.951 31.376 32.500 -0.289 0.000 0.728 297 K HN -0.101 nan 8.250 nan 0.000 0.447 298 I N 1.431 121.789 120.570 -0.354 0.000 2.065 298 I HA -0.431 3.736 4.170 -0.005 0.000 0.236 298 I C 2.296 178.383 176.117 -0.050 0.000 1.028 298 I CA 1.842 63.110 61.300 -0.054 0.000 1.299 298 I CB -0.380 37.675 38.000 0.090 0.000 1.015 298 I HN 0.248 nan 8.210 nan 0.000 0.396 299 K N -0.004 120.355 120.400 -0.069 0.000 2.056 299 K HA -0.371 3.946 4.320 -0.005 0.000 0.225 299 K C 2.122 178.709 176.600 -0.020 0.000 1.053 299 K CA 2.407 58.669 56.287 -0.041 0.000 0.966 299 K CB -0.625 31.839 32.500 -0.060 0.000 0.735 299 K HN 0.484 nan 8.250 nan 0.000 0.455 300 A N 0.513 123.271 122.820 -0.104 0.000 1.940 300 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 300 A C 1.920 179.593 177.584 0.149 0.000 1.176 300 A CA 1.566 53.582 52.037 -0.034 0.000 0.631 300 A CB -0.637 18.294 19.000 -0.115 0.000 0.814 300 A HN 0.265 nan 8.150 nan 0.000 0.446 301 F N -0.809 119.202 119.950 0.102 0.000 2.325 301 F HA 0.219 4.743 4.527 -0.005 0.000 0.299 301 F C 2.176 178.072 175.800 0.161 0.000 1.090 301 F CA 0.428 58.505 58.000 0.129 0.000 1.392 301 F CB -1.098 37.987 39.000 0.143 0.000 1.053 301 F HN 0.420 nan 8.300 nan 0.000 0.521 302 G N -0.454 108.517 108.800 0.285 0.000 2.132 302 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.234 302 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.234 302 G C 1.122 176.056 174.900 0.056 0.000 0.989 302 G CA 0.659 45.867 45.100 0.179 0.000 0.676 302 G HN 0.453 nan 8.290 nan 0.000 0.522 303 S N -0.603 115.150 115.700 0.088 0.000 2.528 303 S HA 0.567 5.034 4.470 -0.005 0.000 0.219 303 S C 1.535 176.149 174.600 0.024 0.000 0.985 303 S CA 1.161 59.327 58.200 -0.056 0.000 0.914 303 S CB 0.347 63.655 63.200 0.180 0.000 0.776 303 S HN 1.987 nan 8.310 nan 0.000 0.526 304 A N 1.563 124.391 122.820 0.013 0.000 2.567 304 A HA 0.402 4.719 4.320 -0.005 0.000 0.263 304 A C 1.604 179.076 177.584 -0.186 0.000 1.030 304 A CA 0.579 52.581 52.037 -0.058 0.000 0.833 304 A CB -1.397 17.573 19.000 -0.050 0.000 0.924 304 A HN 1.614 nan 8.150 nan 0.000 0.518 305 G N 1.879 110.568 108.800 -0.184 0.000 2.176 305 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.253 305 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.253 305 G C 0.560 175.244 174.900 -0.361 0.000 0.979 305 G CA 0.535 45.474 45.100 -0.268 0.000 0.641 305 G HN 0.985 nan 8.290 nan 0.000 0.530 306 H N -0.054 118.899 119.070 -0.196 0.000 2.539 306 H HA 0.434 4.987 4.556 -0.005 0.000 0.269 306 H C 2.541 177.765 175.328 -0.173 0.000 0.980 306 H CA 0.912 56.840 56.048 -0.201 0.000 1.152 306 H CB 0.186 29.762 29.762 -0.310 0.000 1.407 306 H HN 0.585 nan 8.280 nan 0.000 0.564 307 A N 0.696 123.466 122.820 -0.084 0.000 1.933 307 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 307 A C 2.613 180.053 177.584 -0.241 0.000 1.175 307 A CA 1.517 53.477 52.037 -0.128 0.000 0.628 307 A CB -0.731 18.222 19.000 -0.078 0.000 0.814 307 A HN 0.420 nan 8.150 nan 0.000 0.444 308 G N -1.084 107.604 108.800 -0.187 0.000 2.920 308 G HA2 0.032 3.989 3.960 -0.005 0.000 0.208 308 G HA3 0.032 3.989 3.960 -0.005 0.000 0.208 308 G C 0.692 175.476 174.900 -0.193 0.000 1.159 308 G CA 0.721 45.714 45.100 -0.178 0.000 0.784 308 G HN 0.372 nan 8.290 nan 0.000 0.535 309 D N -0.087 120.181 120.400 -0.219 0.000 2.280 309 D HA -0.069 4.568 4.640 -0.005 0.000 0.206 309 D C 0.404 176.746 176.300 0.070 0.000 0.988 309 D CA 1.140 55.105 54.000 -0.057 0.000 0.886 309 D CB -0.047 40.832 40.800 0.132 0.000 0.914 309 D HN 0.622 nan 8.370 nan 0.000 0.473 310 Y N -3.153 117.190 120.300 0.072 0.000 2.677 310 Y HA 0.459 5.007 4.550 -0.004 0.000 0.334 310 Y C -0.621 175.320 175.900 0.068 0.000 1.196 310 Y CA -1.674 56.472 58.100 0.077 0.000 1.059 310 Y CB 0.750 39.268 38.460 0.096 0.000 1.315 310 Y HN -0.438 nan 8.280 nan 0.000 0.455 311 K N 1.436 122.008 120.400 0.287 0.000 2.227 311 K HA 0.619 4.936 4.320 -0.005 0.000 0.280 311 K C -1.296 175.466 176.600 0.270 0.000 1.041 311 K CA -0.624 55.783 56.287 0.200 0.000 0.905 311 K CB 1.128 33.705 32.500 0.128 0.000 1.068 311 K HN 0.677 nan 8.250 nan 0.000 0.470 312 V N 5.478 125.532 119.914 0.233 0.000 2.508 312 V HA 0.073 4.190 4.120 -0.005 0.000 0.281 312 V C -0.031 176.163 176.094 0.167 0.000 1.041 312 V CA -0.546 61.906 62.300 0.253 0.000 1.016 312 V CB 1.183 33.133 31.823 0.212 0.000 0.984 312 V HN 0.524 nan 8.190 nan 0.000 0.478 313 V N 5.389 125.413 119.914 0.183 0.000 2.686 313 V HA 0.451 4.568 4.120 -0.005 0.000 0.295 313 V C 0.478 176.583 176.094 0.018 0.000 1.057 313 V CA -0.189 62.170 62.300 0.099 0.000 1.012 313 V CB 1.822 33.753 31.823 0.181 0.000 1.006 313 V HN 1.022 nan 8.190 nan 0.000 0.477 314 S N 3.823 119.476 115.700 -0.079 0.000 2.578 314 S HA 0.545 5.012 4.470 -0.005 0.000 0.301 314 S C 0.883 175.388 174.600 -0.158 0.000 1.091 314 S CA -0.832 57.324 58.200 -0.073 0.000 1.032 314 S CB 1.372 64.547 63.200 -0.043 0.000 1.064 314 S HN 0.507 nan 8.310 nan 0.000 0.508 315 L N 0.226 121.393 121.223 -0.092 0.000 2.113 315 L HA -0.242 4.095 4.340 -0.005 0.000 0.221 315 L C 2.822 179.609 176.870 -0.138 0.000 1.084 315 L CA 2.279 57.063 54.840 -0.094 0.000 0.787 315 L CB -0.774 41.273 42.059 -0.021 0.000 0.893 315 L HN 0.827 nan 8.230 nan 0.000 0.440 316 E N 0.791 120.919 120.200 -0.120 0.000 2.001 316 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 316 E C 1.914 178.397 176.600 -0.194 0.000 0.994 316 E CA 1.629 57.955 56.400 -0.124 0.000 0.815 316 E CB -0.195 29.454 29.700 -0.084 0.000 0.770 316 E HN 0.372 nan 8.360 nan 0.000 0.453 317 E N -0.347 119.726 120.200 -0.211 0.000 2.253 317 E HA -0.248 4.099 4.350 -0.005 0.000 0.202 317 E C 1.686 177.980 176.600 -0.510 0.000 1.014 317 E CA 1.203 57.441 56.400 -0.270 0.000 0.823 317 E CB -0.241 29.333 29.700 -0.210 0.000 0.736 317 E HN 0.373 nan 8.360 nan 0.000 0.478 318 A N 0.559 122.967 122.820 -0.686 0.000 2.178 318 A HA -0.043 4.274 4.320 -0.005 0.000 0.211 318 A C 1.661 178.766 177.584 -0.799 0.000 1.157 318 A CA 0.371 51.615 52.037 -1.322 0.000 0.780 318 A CB 0.028 18.210 19.000 -1.364 0.000 0.828 318 A HN 0.027 nan 8.150 nan 0.000 0.476 319 K N 0.316 120.496 120.400 -0.368 0.000 2.059 319 K HA -0.203 4.114 4.320 -0.005 0.000 0.212 319 K C 2.231 178.730 176.600 -0.168 0.000 1.050 319 K CA 1.361 57.569 56.287 -0.132 0.000 0.927 319 K CB -0.437 32.011 32.500 -0.086 0.000 0.714 319 K HN 0.436 nan 8.250 nan 0.000 0.447 320 A N 1.312 123.975 122.820 -0.263 0.000 1.940 320 A HA -0.219 4.098 4.320 -0.005 0.000 0.221 320 A C 1.677 179.191 177.584 -0.116 0.000 1.190 320 A CA 1.852 53.783 52.037 -0.177 0.000 0.647 320 A CB -1.037 17.855 19.000 -0.180 0.000 0.821 320 A HN 0.453 nan 8.150 nan 0.000 0.457 321 W N -1.713 119.355 121.300 -0.386 0.000 2.341 321 W HA -0.047 4.610 4.660 -0.005 0.000 0.283 321 W C 0.446 176.584 176.519 -0.635 0.000 1.215 321 W CA 0.561 57.521 57.345 -0.641 0.000 1.211 321 W CB -1.141 27.668 29.460 -1.084 0.000 1.131 321 W HN 0.401 nan 8.180 nan 0.000 0.552 322 Y N 0.000 120.367 120.300 0.112 0.000 2.660 322 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 322 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 322 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 322 Y HN 0.000 nan 8.280 nan 0.000 0.758