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 2ca6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARFSIEGKSL KLDAITTEDE KSVFAVLLED DSVKEIVLSG NTIGTEAARW DATA SEQUENCE LSENIASKKD LEIAEFSDIF TGRVKDEIPE ALRLLLQALL KCPKLHTVRL DATA SEQUENCE SDNAFGPTAQ EPLIDFLSKH TPLEHLYLHN NGLGPQAGAK IARALQELAV DATA SEQUENCE NKKAKNAPPL RSIICGRNRL ENGSMKEWAK TFQSHRLLHT VKMVQNGIRP DATA SEQUENCE EGIEHLLLEG LAYCQELKVL DLQDNTFTHL GSSALAIALK SWPNLRELGL DATA SEQUENCE NDCLLSARGA AAVVDAFSKL ENIGLQTLRL QYNEIELDAV RTLKTVIDEK DATA SEQUENCE MPDLLFLELN GNRFSEEDDV VDEIREVFST RGRGELDELD DMEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.073 52.037 0.060 0.000 0.836 2 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 R N -0.408 120.144 120.500 0.085 0.000 2.778 3 R HA 0.808 5.148 4.340 -0.000 0.000 0.277 3 R C -2.049 174.353 176.300 0.170 0.000 0.977 3 R CA -0.495 55.664 56.100 0.099 0.000 0.950 3 R CB 1.532 31.860 30.300 0.046 0.000 1.165 3 R HN 1.183 nan 8.270 nan 0.000 0.474 4 F N 1.607 121.568 119.950 0.019 0.000 2.588 4 F HA 0.473 5.000 4.527 -0.000 0.000 0.318 4 F C -1.604 174.200 175.800 0.007 0.000 1.155 4 F CA -0.193 57.816 58.000 0.016 0.000 0.967 4 F CB 2.106 41.133 39.000 0.045 0.000 1.236 4 F HN 0.513 nan 8.300 nan 0.000 0.455 5 S N 5.339 120.472 115.700 -0.945 0.000 2.579 5 S HA 0.767 5.237 4.470 -0.000 0.000 0.272 5 S C -0.380 173.730 174.600 -0.815 0.000 1.141 5 S CA -0.311 57.458 58.200 -0.719 0.000 0.843 5 S CB 1.536 64.545 63.200 -0.318 0.000 1.122 5 S HN 1.011 nan 8.310 nan 0.000 0.468 6 I N -0.338 119.927 120.570 -0.508 0.000 4.245 6 I HA 0.443 4.613 4.170 -0.000 0.000 0.352 6 I C 0.026 176.015 176.117 -0.213 0.000 1.298 6 I CA -0.466 60.609 61.300 -0.375 0.000 1.147 6 I CB -0.053 37.720 38.000 -0.378 0.000 1.880 6 I HN 0.610 nan 8.210 nan 0.000 0.665 7 E N 2.482 122.571 120.200 -0.185 0.000 2.442 7 E HA 0.243 4.593 4.350 -0.000 0.000 0.262 7 E C 1.406 177.946 176.600 -0.100 0.000 1.004 7 E CA 1.307 57.637 56.400 -0.116 0.000 0.928 7 E CB 0.482 30.122 29.700 -0.099 0.000 0.937 7 E HN 0.584 nan 8.360 nan 0.000 0.446 8 G N 4.138 112.893 108.800 -0.075 0.000 2.189 8 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 8 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 8 G C 0.698 175.560 174.900 -0.064 0.000 0.975 8 G CA 0.731 45.793 45.100 -0.063 0.000 0.644 8 G HN 0.645 nan 8.290 nan 0.000 0.537 9 K N 0.812 121.167 120.400 -0.075 0.000 2.444 9 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 9 K C 1.747 178.317 176.600 -0.050 0.000 1.024 9 K CA 0.690 56.934 56.287 -0.071 0.000 1.077 9 K CB 0.052 32.494 32.500 -0.097 0.000 0.833 9 K HN 1.151 nan 8.250 nan 0.000 0.517 10 S N 0.633 116.308 115.700 -0.043 0.000 3.348 10 S HA -0.202 4.268 4.470 -0.000 0.000 0.366 10 S C 0.007 174.596 174.600 -0.020 0.000 0.953 10 S CA 0.335 58.519 58.200 -0.028 0.000 1.255 10 S CB -2.243 60.942 63.200 -0.024 0.000 0.906 10 S HN 0.279 nan 8.310 nan 0.000 0.495 11 L N 0.904 122.116 121.223 -0.017 0.000 2.325 11 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 11 L C 0.858 177.734 176.870 0.011 0.000 1.089 11 L CA -0.271 54.568 54.840 -0.001 0.000 0.836 11 L CB 0.691 42.758 42.059 0.012 0.000 1.184 11 L HN 0.362 nan 8.230 nan 0.000 0.444 12 K N 5.707 126.112 120.400 0.008 0.000 2.336 12 K HA 0.359 4.678 4.320 -0.000 0.000 0.290 12 K C -1.083 175.525 176.600 0.014 0.000 1.067 12 K CA -0.207 56.088 56.287 0.012 0.000 0.962 12 K CB 0.238 32.742 32.500 0.007 0.000 1.008 12 K HN 0.553 nan 8.250 nan 0.000 0.467 13 L N 4.636 125.871 121.223 0.019 0.000 2.349 13 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 13 L C 0.010 176.885 176.870 0.007 0.000 0.996 13 L CA -0.707 54.137 54.840 0.007 0.000 0.825 13 L CB 1.759 43.824 42.059 0.010 0.000 1.243 13 L HN 0.632 nan 8.230 nan 0.000 0.412 14 D N 1.960 122.355 120.400 -0.007 0.000 2.392 14 D HA 0.398 5.038 4.640 -0.000 0.000 0.206 14 D C 0.228 176.518 176.300 -0.016 0.000 1.046 14 D CA 0.501 54.501 54.000 -0.000 0.000 0.865 14 D CB 1.244 42.042 40.800 -0.002 0.000 0.969 14 D HN 0.591 nan 8.370 nan 0.000 0.509 15 A N -0.180 122.611 122.820 -0.049 0.000 2.581 15 A HA 0.387 4.707 4.320 -0.000 0.000 0.294 15 A C -1.440 176.039 177.584 -0.174 0.000 1.035 15 A CA -0.683 51.303 52.037 -0.086 0.000 0.684 15 A CB 0.309 19.277 19.000 -0.054 0.000 1.282 15 A HN -0.008 nan 8.150 nan 0.000 0.417 16 I N 3.509 123.885 120.570 -0.324 0.000 2.308 16 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 16 I C 1.839 177.709 176.117 -0.412 0.000 1.078 16 I CA 0.258 61.227 61.300 -0.552 0.000 1.292 16 I CB 0.768 38.014 38.000 -1.256 0.000 1.423 16 I HN 1.016 nan 8.210 nan 0.000 0.493 17 T N 2.462 116.871 114.554 -0.242 0.000 6.215 17 T HA -0.166 4.184 4.350 -0.000 0.000 0.436 17 T C 1.400 176.016 174.700 -0.139 0.000 0.845 17 T CA 1.712 63.724 62.100 -0.146 0.000 0.831 17 T CB -0.197 68.619 68.868 -0.086 0.000 0.903 17 T HN 0.684 nan 8.240 nan 0.000 0.298 18 T N -1.422 113.084 114.554 -0.081 0.000 3.182 18 T HA 0.195 4.545 4.350 -0.000 0.000 0.244 18 T C 1.972 176.655 174.700 -0.028 0.000 0.981 18 T CA 0.599 62.672 62.100 -0.044 0.000 1.182 18 T CB -0.502 68.355 68.868 -0.018 0.000 1.043 18 T HN 0.802 nan 8.240 nan 0.000 0.424 19 E N 2.180 122.369 120.200 -0.020 0.000 2.158 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 19 E C 1.580 178.183 176.600 0.005 0.000 0.982 19 E CA 1.378 57.777 56.400 -0.001 0.000 0.823 19 E CB -0.519 29.181 29.700 -0.000 0.000 0.766 19 E HN 0.685 nan 8.360 nan 0.000 0.468 20 D N 1.969 122.364 120.400 -0.009 0.000 2.269 20 D HA -0.233 4.407 4.640 -0.000 0.000 0.208 20 D C 1.819 178.168 176.300 0.081 0.000 0.963 20 D CA 1.275 55.294 54.000 0.032 0.000 0.864 20 D CB -0.269 40.553 40.800 0.036 0.000 0.936 20 D HN 0.634 nan 8.370 nan 0.000 0.505 21 E N -0.084 120.085 120.200 -0.051 0.000 2.208 21 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 21 E C 0.941 177.615 176.600 0.122 0.000 0.988 21 E CA 0.669 57.001 56.400 -0.113 0.000 0.828 21 E CB -0.006 29.569 29.700 -0.209 0.000 0.763 21 E HN -0.104 nan 8.360 nan 0.000 0.478 22 K N 0.456 120.912 120.400 0.094 0.000 3.045 22 K HA 0.220 4.540 4.320 -0.000 0.000 0.211 22 K C -0.114 176.531 176.600 0.075 0.000 1.141 22 K CA 0.366 56.715 56.287 0.104 0.000 1.036 22 K CB 1.237 33.788 32.500 0.085 0.000 0.851 22 K HN 0.274 nan 8.250 nan 0.000 0.462 23 S N -3.395 112.350 115.700 0.075 0.000 2.490 23 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 23 S C 1.136 175.747 174.600 0.019 0.000 1.048 23 S CA -0.092 58.132 58.200 0.040 0.000 1.263 23 S CB 0.402 63.616 63.200 0.023 0.000 1.053 23 S HN -0.083 nan 8.310 nan 0.000 0.538 24 V N 0.169 120.099 119.914 0.027 0.000 3.058 24 V HA 0.466 4.586 4.120 -0.000 0.000 0.233 24 V C 0.395 176.392 176.094 -0.160 0.000 1.255 24 V CA 0.511 62.732 62.300 -0.131 0.000 1.267 24 V CB -0.218 31.448 31.823 -0.263 0.000 1.049 24 V HN 0.466 nan 8.190 nan 0.000 0.486 25 F N 0.942 120.951 119.950 0.099 0.000 2.730 25 F HA 0.561 5.088 4.527 -0.000 0.000 0.295 25 F C 1.711 177.602 175.800 0.152 0.000 1.143 25 F CA 0.334 58.425 58.000 0.151 0.000 1.367 25 F CB -0.304 38.718 39.000 0.036 0.000 0.970 25 F HN 0.066 nan 8.300 nan 0.000 0.514 26 A N -0.449 122.514 122.820 0.238 0.000 2.239 26 A HA 0.077 4.396 4.320 -0.000 0.000 0.209 26 A C 1.920 179.583 177.584 0.132 0.000 1.171 26 A CA 0.979 53.122 52.037 0.177 0.000 0.768 26 A CB -0.625 18.448 19.000 0.122 0.000 0.790 26 A HN 0.263 nan 8.150 nan 0.000 0.478 27 V N -0.606 119.382 119.914 0.124 0.000 2.599 27 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 27 V C 2.155 178.216 176.094 -0.055 0.000 1.046 27 V CA 1.036 63.376 62.300 0.066 0.000 1.065 27 V CB -0.540 31.406 31.823 0.205 0.000 0.703 27 V HN 0.578 nan 8.190 nan 0.000 0.464 28 L N -0.215 120.915 121.223 -0.154 0.000 2.551 28 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 28 L C 1.582 178.419 176.870 -0.056 0.000 1.153 28 L CA 1.055 55.798 54.840 -0.162 0.000 0.851 28 L CB -0.220 41.754 42.059 -0.142 0.000 0.959 28 L HN 0.347 nan 8.230 nan 0.000 0.451 29 L N -1.515 119.726 121.223 0.030 0.000 2.808 29 L HA 0.130 4.469 4.340 -0.000 0.000 0.246 29 L C 1.628 178.516 176.870 0.029 0.000 1.153 29 L CA -0.120 54.742 54.840 0.037 0.000 0.956 29 L CB 0.445 42.579 42.059 0.124 0.000 1.270 29 L HN 0.027 nan 8.230 nan 0.000 0.528 30 E N 0.695 120.909 120.200 0.022 0.000 2.378 30 E HA 0.020 4.370 4.350 -0.000 0.000 0.200 30 E C -0.143 176.465 176.600 0.014 0.000 0.882 30 E CA 0.492 56.907 56.400 0.026 0.000 1.061 30 E CB 0.713 30.439 29.700 0.042 0.000 1.049 30 E HN 0.284 nan 8.360 nan 0.000 0.494 31 D N 0.617 121.024 120.400 0.011 0.000 2.620 31 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 31 D C -0.981 175.320 176.300 0.001 0.000 1.207 31 D CA -0.478 53.528 54.000 0.010 0.000 0.884 31 D CB 1.330 42.144 40.800 0.024 0.000 1.262 31 D HN -0.021 nan 8.370 nan 0.000 0.552 32 D N 0.686 121.083 120.400 -0.004 0.000 2.352 32 D HA -0.008 4.631 4.640 -0.000 0.000 0.236 32 D C 1.365 177.669 176.300 0.007 0.000 1.148 32 D CA -0.130 53.866 54.000 -0.008 0.000 0.844 32 D CB 0.313 41.104 40.800 -0.016 0.000 0.933 32 D HN 0.310 nan 8.370 nan 0.000 0.507 33 S N -0.834 114.875 115.700 0.015 0.000 2.548 33 S HA 0.052 4.522 4.470 -0.000 0.000 0.215 33 S C 0.870 175.489 174.600 0.032 0.000 0.976 33 S CA -0.516 57.698 58.200 0.023 0.000 0.908 33 S CB -0.245 62.969 63.200 0.025 0.000 0.781 33 S HN 0.068 nan 8.310 nan 0.000 0.519 34 V N 2.542 122.477 119.914 0.034 0.000 2.843 34 V HA -0.014 4.106 4.120 -0.000 0.000 0.305 34 V C 1.085 177.207 176.094 0.048 0.000 1.120 34 V CA 0.903 63.234 62.300 0.052 0.000 1.254 34 V CB 0.420 32.275 31.823 0.054 0.000 0.901 34 V HN 0.526 nan 8.190 nan 0.000 0.503 35 K N 1.861 122.294 120.400 0.055 0.000 2.474 35 K HA 0.258 4.578 4.320 -0.000 0.000 0.202 35 K C 0.375 176.992 176.600 0.029 0.000 1.248 35 K CA -0.034 56.276 56.287 0.038 0.000 0.946 35 K CB 1.023 33.548 32.500 0.041 0.000 1.102 35 K HN 0.762 nan 8.250 nan 0.000 0.541 36 E N 1.339 121.575 120.200 0.060 0.000 2.248 36 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 36 E C -1.452 175.233 176.600 0.142 0.000 0.877 36 E CA -0.526 55.911 56.400 0.063 0.000 0.759 36 E CB 1.529 31.256 29.700 0.045 0.000 1.182 36 E HN -0.000 nan 8.360 nan 0.000 0.418 37 I N 4.216 124.887 120.570 0.167 0.000 2.478 37 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 37 I C -1.125 175.167 176.117 0.293 0.000 1.042 37 I CA -1.010 60.486 61.300 0.326 0.000 1.067 37 I CB 2.041 40.277 38.000 0.394 0.000 1.233 37 I HN 0.284 nan 8.210 nan 0.000 0.431 38 V N 7.276 127.319 119.914 0.216 0.000 2.407 38 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 38 V C 0.439 176.583 176.094 0.083 0.000 1.018 38 V CA -0.324 62.052 62.300 0.127 0.000 0.842 38 V CB 1.800 33.624 31.823 0.002 0.000 0.996 38 V HN 0.639 nan 8.190 nan 0.000 0.426 39 L N 1.987 123.282 121.223 0.119 0.000 2.858 39 L HA 0.262 4.602 4.340 -0.000 0.000 0.251 39 L C 1.087 177.934 176.870 -0.039 0.000 1.149 39 L CA 0.071 54.920 54.840 0.015 0.000 0.955 39 L CB 0.636 42.637 42.059 -0.096 0.000 1.289 39 L HN 0.596 nan 8.230 nan 0.000 0.542 40 S N 0.628 116.321 115.700 -0.010 0.000 2.572 40 S HA 0.244 4.713 4.470 -0.000 0.000 0.267 40 S C 1.317 175.885 174.600 -0.052 0.000 1.361 40 S CA 0.565 58.746 58.200 -0.032 0.000 1.009 40 S CB 0.542 63.733 63.200 -0.015 0.000 0.888 40 S HN 0.580 nan 8.310 nan 0.000 0.553 41 G N 1.670 110.440 108.800 -0.050 0.000 2.273 41 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 41 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 41 G C -0.191 174.681 174.900 -0.047 0.000 1.047 41 G CA -0.008 45.064 45.100 -0.046 0.000 0.869 41 G HN 0.637 nan 8.290 nan 0.000 0.502 42 N N -1.421 117.248 118.700 -0.052 0.000 2.853 42 N HA 0.598 5.338 4.740 -0.000 0.000 0.258 42 N C -1.096 174.388 175.510 -0.043 0.000 1.444 42 N CA -0.374 52.651 53.050 -0.041 0.000 0.837 42 N CB 1.557 40.023 38.487 -0.035 0.000 1.489 42 N HN 0.029 nan 8.380 nan 0.000 0.529 43 T N 1.163 115.709 114.554 -0.013 0.000 2.833 43 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 43 T C 0.077 174.796 174.700 0.031 0.000 1.015 43 T CA -0.350 61.762 62.100 0.019 0.000 0.963 43 T CB 0.375 69.269 68.868 0.044 0.000 0.955 43 T HN 0.256 nan 8.240 nan 0.000 0.449 44 I N 3.083 123.670 120.570 0.029 0.000 2.312 44 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 44 I C 1.111 177.343 176.117 0.192 0.000 1.008 44 I CA -0.616 60.716 61.300 0.053 0.000 1.226 44 I CB 1.199 39.160 38.000 -0.065 0.000 1.371 44 I HN 0.661 nan 8.210 nan 0.000 0.468 45 G N 3.459 112.326 108.800 0.112 0.000 2.547 45 G HA2 0.256 4.216 3.960 -0.000 0.000 0.291 45 G HA3 0.256 4.216 3.960 -0.000 0.000 0.291 45 G C 0.818 175.768 174.900 0.083 0.000 1.211 45 G CA -0.240 44.920 45.100 0.100 0.000 0.950 45 G HN 0.585 nan 8.290 nan 0.000 0.504 46 T N 0.475 115.062 114.554 0.055 0.000 2.565 46 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 46 T C 2.093 176.816 174.700 0.038 0.000 1.082 46 T CA 1.820 63.944 62.100 0.040 0.000 1.173 46 T CB -0.160 68.718 68.868 0.016 0.000 0.864 46 T HN 0.497 nan 8.240 nan 0.000 0.425 47 E N 0.758 120.974 120.200 0.026 0.000 2.204 47 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 47 E C 2.464 179.087 176.600 0.038 0.000 0.989 47 E CA 0.916 57.333 56.400 0.029 0.000 0.824 47 E CB -0.417 29.291 29.700 0.014 0.000 0.756 47 E HN 0.536 nan 8.360 nan 0.000 0.477 48 A N 1.213 124.038 122.820 0.010 0.000 1.930 48 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 48 A C 2.372 179.978 177.584 0.037 0.000 1.175 48 A CA 1.650 53.670 52.037 -0.029 0.000 0.627 48 A CB -0.363 18.599 19.000 -0.063 0.000 0.815 48 A HN 0.248 nan 8.150 nan 0.000 0.443 49 A N -0.507 122.342 122.820 0.047 0.000 1.969 49 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 49 A C 2.223 179.837 177.584 0.050 0.000 1.169 49 A CA 1.476 53.541 52.037 0.046 0.000 0.635 49 A CB -0.428 18.617 19.000 0.074 0.000 0.810 49 A HN 0.530 nan 8.150 nan 0.000 0.445 50 R N -1.819 118.716 120.500 0.060 0.000 2.073 50 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 50 R C 2.014 178.338 176.300 0.041 0.000 1.120 50 R CA 1.618 57.742 56.100 0.040 0.000 0.967 50 R CB -0.397 29.927 30.300 0.041 0.000 0.862 50 R HN 0.703 nan 8.270 nan 0.000 0.436 51 W N 1.261 122.502 121.300 -0.100 0.000 2.335 51 W HA -0.198 4.462 4.660 -0.000 0.000 0.311 51 W C 1.614 178.051 176.519 -0.136 0.000 1.213 51 W CA 1.523 58.791 57.345 -0.128 0.000 1.274 51 W CB -0.295 29.052 29.460 -0.187 0.000 1.148 51 W HN 0.050 nan 8.180 nan 0.000 0.498 52 L N 0.110 121.453 121.223 0.200 0.000 2.046 52 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 52 L C 2.680 179.487 176.870 -0.105 0.000 1.077 52 L CA 1.619 56.497 54.840 0.063 0.000 0.747 52 L CB -1.292 40.841 42.059 0.123 0.000 0.896 52 L HN -0.141 nan 8.230 nan 0.000 0.432 53 S N -0.164 115.497 115.700 -0.064 0.000 2.378 53 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 53 S C 1.844 176.367 174.600 -0.127 0.000 1.052 53 S CA 1.862 60.024 58.200 -0.063 0.000 1.084 53 S CB -0.388 62.787 63.200 -0.041 0.000 0.950 53 S HN 0.467 nan 8.310 nan 0.000 0.440 54 E N 0.968 121.039 120.200 -0.214 0.000 2.065 54 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 54 E C 1.763 178.191 176.600 -0.286 0.000 1.016 54 E CA 1.368 57.606 56.400 -0.269 0.000 0.818 54 E CB -0.238 29.222 29.700 -0.401 0.000 0.749 54 E HN 0.466 nan 8.360 nan 0.000 0.453 55 N N 0.152 118.611 118.700 -0.403 0.000 2.446 55 N HA 0.010 4.749 4.740 -0.000 0.000 0.179 55 N C 1.841 177.249 175.510 -0.170 0.000 1.054 55 N CA 0.498 53.351 53.050 -0.329 0.000 0.905 55 N CB 0.236 38.430 38.487 -0.488 0.000 0.973 55 N HN 0.201 nan 8.380 nan 0.000 0.448 56 I N 1.317 121.820 120.570 -0.112 0.000 2.233 56 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 56 I C 2.319 178.428 176.117 -0.013 0.000 1.093 56 I CA 0.616 61.906 61.300 -0.017 0.000 1.380 56 I CB -0.240 37.796 38.000 0.060 0.000 1.067 56 I HN 0.019 nan 8.210 nan 0.000 0.413 57 A N 0.729 123.532 122.820 -0.028 0.000 2.024 57 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 57 A C 2.425 179.997 177.584 -0.020 0.000 1.164 57 A CA 2.061 54.090 52.037 -0.013 0.000 0.643 57 A CB -0.697 18.291 19.000 -0.020 0.000 0.806 57 A HN 0.559 nan 8.150 nan 0.000 0.451 58 S N -0.418 115.253 115.700 -0.047 0.000 2.428 58 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 58 S C 0.736 175.320 174.600 -0.027 0.000 1.014 58 S CA 0.420 58.593 58.200 -0.045 0.000 0.957 58 S CB -0.159 62.996 63.200 -0.075 0.000 0.784 58 S HN 0.344 nan 8.310 nan 0.000 0.499 59 K N 2.464 122.852 120.400 -0.021 0.000 2.083 59 K HA 0.250 4.570 4.320 -0.000 0.000 0.246 59 K C 0.292 176.900 176.600 0.013 0.000 1.160 59 K CA -0.124 56.161 56.287 -0.004 0.000 1.060 59 K CB 0.325 32.825 32.500 0.000 0.000 1.417 59 K HN 0.197 nan 8.250 nan 0.000 0.329 60 K N 0.783 121.190 120.400 0.013 0.000 2.515 60 K HA -0.072 4.247 4.320 -0.000 0.000 0.196 60 K C 0.177 176.794 176.600 0.029 0.000 1.038 60 K CA 0.728 57.028 56.287 0.022 0.000 0.967 60 K CB 0.345 32.855 32.500 0.017 0.000 0.780 60 K HN 0.380 nan 8.250 nan 0.000 0.483 61 D N 0.417 120.833 120.400 0.027 0.000 2.402 61 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 61 D C 0.028 176.344 176.300 0.028 0.000 1.128 61 D CA -0.282 53.736 54.000 0.031 0.000 0.833 61 D CB 0.211 41.029 40.800 0.031 0.000 0.971 61 D HN -0.004 nan 8.370 nan 0.000 0.503 62 L N 1.543 122.781 121.223 0.024 0.000 2.499 62 L HA -0.007 4.333 4.340 -0.000 0.000 0.273 62 L C 1.056 177.913 176.870 -0.021 0.000 1.195 62 L CA 0.992 55.837 54.840 0.010 0.000 0.882 62 L CB 0.447 42.517 42.059 0.018 0.000 1.133 62 L HN -0.066 nan 8.230 nan 0.000 0.483 63 E N 4.683 124.829 120.200 -0.090 0.000 2.414 63 E HA 0.282 4.632 4.350 -0.000 0.000 0.208 63 E C -0.446 175.880 176.600 -0.457 0.000 0.820 63 E CA 0.076 56.308 56.400 -0.280 0.000 1.143 63 E CB 0.709 30.272 29.700 -0.229 0.000 1.150 63 E HN 0.496 nan 8.360 nan 0.000 0.540 64 I N 1.249 121.681 120.570 -0.231 0.000 2.498 64 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 64 I C -0.968 175.067 176.117 -0.137 0.000 1.032 64 I CA -0.992 60.204 61.300 -0.173 0.000 1.073 64 I CB 2.075 40.017 38.000 -0.095 0.000 1.251 64 I HN -0.091 nan 8.210 nan 0.000 0.426 65 A N 5.104 127.795 122.820 -0.215 0.000 2.483 65 A HA 0.408 4.728 4.320 -0.000 0.000 0.308 65 A C -0.371 176.968 177.584 -0.409 0.000 1.291 65 A CA -0.461 51.303 52.037 -0.454 0.000 0.774 65 A CB 0.500 18.999 19.000 -0.836 0.000 1.134 65 A HN 0.629 nan 8.150 nan 0.000 0.471 66 E N 2.738 122.873 120.200 -0.108 0.000 1.861 66 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 66 E C -0.927 175.864 176.600 0.317 0.000 1.137 66 E CA -0.098 56.321 56.400 0.031 0.000 0.944 66 E CB 0.021 29.739 29.700 0.031 0.000 1.092 66 E HN 0.511 nan 8.360 nan 0.000 0.420 67 F N 0.738 120.683 119.950 -0.008 0.000 2.925 67 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 67 F C 0.694 176.469 175.800 -0.042 0.000 1.189 67 F CA -0.837 57.141 58.000 -0.037 0.000 1.346 67 F CB -0.228 38.751 39.000 -0.036 0.000 0.954 67 F HN -0.069 nan 8.300 nan 0.000 0.506 68 S N -0.199 115.585 115.700 0.140 0.000 2.584 68 S HA 0.152 4.622 4.470 -0.000 0.000 0.273 68 S C -0.024 174.577 174.600 0.001 0.000 1.311 68 S CA -0.476 57.766 58.200 0.070 0.000 1.034 68 S CB 0.773 64.002 63.200 0.048 0.000 0.939 68 S HN 0.464 nan 8.310 nan 0.000 0.513 69 D N 0.752 121.138 120.400 -0.023 0.000 3.142 69 D HA -0.177 4.462 4.640 -0.000 0.000 0.221 69 D C 0.188 176.419 176.300 -0.115 0.000 1.193 69 D CA 1.037 55.006 54.000 -0.051 0.000 0.900 69 D CB -1.108 39.675 40.800 -0.028 0.000 0.886 69 D HN 0.607 nan 8.370 nan 0.000 0.399 70 I N -1.525 118.898 120.570 -0.246 0.000 4.390 70 I HA 0.326 4.496 4.170 -0.000 0.000 0.334 70 I C 0.036 175.858 176.117 -0.491 0.000 1.379 70 I CA -0.587 60.467 61.300 -0.410 0.000 1.197 70 I CB 0.060 37.685 38.000 -0.625 0.000 1.396 70 I HN 0.096 nan 8.210 nan 0.000 0.511 71 F N 1.433 121.381 119.950 -0.003 0.000 2.810 71 F HA 0.344 4.871 4.527 -0.000 0.000 0.353 71 F C 0.569 176.360 175.800 -0.014 0.000 1.227 71 F CA -0.612 57.385 58.000 -0.004 0.000 1.210 71 F CB 1.081 40.084 39.000 0.003 0.000 1.039 71 F HN -0.137 nan 8.300 nan 0.000 0.509 72 T N 0.527 115.155 114.554 0.124 0.000 2.853 72 T HA 0.356 4.706 4.350 -0.000 0.000 0.298 72 T C 1.067 175.807 174.700 0.065 0.000 0.978 72 T CA 1.369 63.511 62.100 0.070 0.000 1.152 72 T CB 0.984 69.870 68.868 0.030 0.000 0.914 72 T HN 0.716 nan 8.240 nan 0.000 0.539 73 G N 3.595 112.425 108.800 0.050 0.000 2.284 73 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.230 73 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.230 73 G C 0.363 175.284 174.900 0.036 0.000 1.021 73 G CA -0.592 44.530 45.100 0.036 0.000 0.619 73 G HN 0.615 nan 8.290 nan 0.000 0.510 74 R N 1.075 121.608 120.500 0.056 0.000 2.491 74 R HA 0.434 4.774 4.340 -0.000 0.000 0.283 74 R C 0.866 177.167 176.300 0.001 0.000 1.072 74 R CA 0.375 56.493 56.100 0.030 0.000 1.048 74 R CB 1.329 31.655 30.300 0.044 0.000 0.983 74 R HN 0.881 nan 8.270 nan 0.000 0.450 75 V N 1.759 121.664 119.914 -0.014 0.000 2.686 75 V HA 0.040 4.160 4.120 -0.000 0.000 0.295 75 V C 1.659 177.732 176.094 -0.036 0.000 1.055 75 V CA -0.230 62.059 62.300 -0.017 0.000 1.050 75 V CB 1.111 32.926 31.823 -0.013 0.000 0.984 75 V HN 0.818 nan 8.190 nan 0.000 0.482 76 K N 2.809 123.194 120.400 -0.025 0.000 2.071 76 K HA -0.271 4.049 4.320 -0.000 0.000 0.217 76 K C 1.445 178.028 176.600 -0.029 0.000 1.054 76 K CA 2.923 59.196 56.287 -0.022 0.000 0.937 76 K CB -0.297 32.203 32.500 -0.001 0.000 0.719 76 K HN 1.091 nan 8.250 nan 0.000 0.454 77 D N -0.800 119.587 120.400 -0.023 0.000 2.378 77 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 77 D C 0.526 176.801 176.300 -0.041 0.000 1.012 77 D CA 0.768 54.754 54.000 -0.024 0.000 0.905 77 D CB 0.146 40.938 40.800 -0.014 0.000 0.895 77 D HN 0.440 nan 8.370 nan 0.000 0.532 78 E N -0.368 119.795 120.200 -0.063 0.000 2.526 78 E HA 0.206 4.556 4.350 -0.000 0.000 0.208 78 E C 1.610 178.127 176.600 -0.138 0.000 0.997 78 E CA -0.196 56.159 56.400 -0.075 0.000 0.961 78 E CB 0.398 30.065 29.700 -0.055 0.000 1.030 78 E HN 0.356 nan 8.360 nan 0.000 0.483 79 I N 1.650 122.097 120.570 -0.206 0.000 2.333 79 I HA -0.095 4.074 4.170 -0.000 0.000 0.246 79 I C -0.822 175.107 176.117 -0.313 0.000 1.106 79 I CA 0.519 61.561 61.300 -0.430 0.000 1.411 79 I CB -1.047 36.635 38.000 -0.529 0.000 1.082 79 I HN -0.019 nan 8.210 nan 0.000 0.420 80 P HA -0.284 nan 4.420 nan 0.000 0.220 80 P C 1.433 178.691 177.300 -0.071 0.000 1.155 80 P CA 1.784 64.830 63.100 -0.090 0.000 0.880 80 P CB 0.015 31.682 31.700 -0.056 0.000 0.790 81 E N -0.865 119.295 120.200 -0.065 0.000 2.051 81 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 81 E C 1.976 178.573 176.600 -0.004 0.000 0.991 81 E CA 1.343 57.725 56.400 -0.031 0.000 0.799 81 E CB -0.655 29.029 29.700 -0.025 0.000 0.748 81 E HN 0.103 nan 8.360 nan 0.000 0.449 82 A N 0.669 123.488 122.820 -0.002 0.000 1.969 82 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 82 A C 2.107 179.801 177.584 0.184 0.000 1.169 82 A CA 1.115 53.217 52.037 0.107 0.000 0.635 82 A CB -0.530 18.600 19.000 0.216 0.000 0.810 82 A HN 0.402 nan 8.150 nan 0.000 0.445 83 L N -0.222 121.076 121.223 0.125 0.000 2.109 83 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 83 L C 2.375 179.267 176.870 0.038 0.000 1.086 83 L CA 2.180 57.116 54.840 0.159 0.000 0.760 83 L CB -0.486 41.603 42.059 0.050 0.000 0.910 83 L HN 0.467 nan 8.230 nan 0.000 0.437 84 R N -0.622 119.881 120.500 0.004 0.000 2.062 84 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 84 R C 2.276 178.577 176.300 0.001 0.000 1.128 84 R CA 1.672 57.766 56.100 -0.009 0.000 0.960 84 R CB -0.418 29.876 30.300 -0.010 0.000 0.855 84 R HN 0.426 nan 8.270 nan 0.000 0.432 85 L N 0.899 122.131 121.223 0.016 0.000 2.079 85 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 85 L C 2.443 179.321 176.870 0.014 0.000 1.081 85 L CA 1.235 56.084 54.840 0.015 0.000 0.752 85 L CB -0.346 41.726 42.059 0.022 0.000 0.896 85 L HN 0.296 nan 8.230 nan 0.000 0.433 86 L N -0.999 120.243 121.223 0.030 0.000 2.044 86 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 86 L C 2.490 179.357 176.870 -0.006 0.000 1.075 86 L CA 0.999 55.868 54.840 0.049 0.000 0.747 86 L CB -0.468 41.636 42.059 0.074 0.000 0.903 86 L HN 0.239 nan 8.230 nan 0.000 0.435 87 L N -0.460 120.693 121.223 -0.116 0.000 2.046 87 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 87 L C 2.724 179.472 176.870 -0.204 0.000 1.077 87 L CA 1.428 56.022 54.840 -0.410 0.000 0.747 87 L CB -0.638 41.176 42.059 -0.409 0.000 0.896 87 L HN 0.402 nan 8.230 nan 0.000 0.432 88 Q N -0.287 119.488 119.800 -0.040 0.000 2.181 88 Q HA -0.194 4.145 4.340 -0.000 0.000 0.205 88 Q C 2.370 178.391 176.000 0.036 0.000 0.980 88 Q CA 1.552 57.377 55.803 0.036 0.000 0.862 88 Q CB -0.212 28.542 28.738 0.026 0.000 0.905 88 Q HN 0.571 nan 8.270 nan 0.000 0.429 89 A N 0.831 123.654 122.820 0.006 0.000 1.929 89 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 89 A C 2.044 179.644 177.584 0.027 0.000 1.176 89 A CA 0.733 52.779 52.037 0.016 0.000 0.628 89 A CB -0.473 18.537 19.000 0.016 0.000 0.816 89 A HN 0.257 nan 8.150 nan 0.000 0.444 90 L N -1.027 120.182 121.223 -0.023 0.000 2.131 90 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 90 L C 2.292 179.221 176.870 0.099 0.000 1.092 90 L CA 0.633 55.447 54.840 -0.044 0.000 0.759 90 L CB -0.431 41.438 42.059 -0.316 0.000 0.903 90 L HN 0.348 nan 8.230 nan 0.000 0.435 91 L N -0.080 121.275 121.223 0.220 0.000 2.549 91 L HA -0.143 4.197 4.340 -0.000 0.000 0.229 91 L C 1.897 178.895 176.870 0.214 0.000 1.158 91 L CA 1.605 56.626 54.840 0.300 0.000 0.842 91 L CB -0.488 41.752 42.059 0.301 0.000 0.952 91 L HN 0.092 nan 8.230 nan 0.000 0.452 92 K N -2.000 118.486 120.400 0.142 0.000 2.374 92 K HA 0.197 4.516 4.320 -0.000 0.000 0.196 92 K C -0.002 176.657 176.600 0.099 0.000 1.023 92 K CA -0.143 56.203 56.287 0.098 0.000 1.103 92 K CB 0.123 32.657 32.500 0.056 0.000 0.848 92 K HN 0.190 nan 8.250 nan 0.000 0.528 93 C N 2.065 121.452 119.300 0.146 0.000 2.225 93 C HA 0.256 4.715 4.460 -0.000 0.000 0.323 93 C C -1.548 173.549 174.990 0.178 0.000 1.164 93 C CA -1.711 57.385 59.018 0.131 0.000 1.565 93 C CB 0.641 28.448 27.740 0.112 0.000 2.124 93 C HN 0.243 nan 8.230 nan 0.000 0.461 94 P HA -0.098 nan 4.420 nan 0.000 0.218 94 P C 0.980 178.302 177.300 0.037 0.000 1.149 94 P CA 1.324 64.455 63.100 0.051 0.000 0.817 94 P CB 0.132 31.852 31.700 0.032 0.000 0.785 95 K N -1.022 119.415 120.400 0.060 0.000 2.387 95 K HA 0.125 4.444 4.320 -0.000 0.000 0.198 95 K C 0.168 176.808 176.600 0.067 0.000 1.022 95 K CA -0.402 55.926 56.287 0.068 0.000 1.128 95 K CB -0.136 32.403 32.500 0.065 0.000 0.853 95 K HN 0.044 nan 8.250 nan 0.000 0.523 96 L N 2.359 123.643 121.223 0.102 0.000 2.536 96 L HA 0.023 4.363 4.340 -0.000 0.000 0.282 96 L C 0.754 177.724 176.870 0.167 0.000 1.147 96 L CA 0.419 55.332 54.840 0.123 0.000 0.936 96 L CB -0.128 42.109 42.059 0.297 0.000 1.279 96 L HN 0.234 nan 8.230 nan 0.000 0.461 97 H N 0.235 119.391 119.070 0.143 0.000 2.639 97 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 97 H C -0.043 175.401 175.328 0.193 0.000 0.958 97 H CA 0.013 56.131 56.048 0.118 0.000 1.221 97 H CB 0.024 29.847 29.762 0.101 0.000 1.446 97 H HN 0.422 nan 8.280 nan 0.000 0.512 98 T N 1.920 116.574 114.554 0.168 0.000 2.809 98 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 98 T C -1.201 173.586 174.700 0.145 0.000 0.992 98 T CA -0.698 61.589 62.100 0.312 0.000 0.957 98 T CB 1.998 71.073 68.868 0.345 0.000 0.942 98 T HN 0.093 nan 8.240 nan 0.000 0.439 99 V N 4.679 124.730 119.914 0.229 0.000 2.443 99 V HA 0.524 4.644 4.120 -0.000 0.000 0.293 99 V C -0.147 176.072 176.094 0.208 0.000 1.021 99 V CA -0.966 61.408 62.300 0.124 0.000 0.848 99 V CB 1.722 33.653 31.823 0.179 0.000 0.998 99 V HN 0.715 nan 8.190 nan 0.000 0.424 100 R N 4.736 125.287 120.500 0.084 0.000 2.343 100 R HA 0.655 4.995 4.340 -0.000 0.000 0.320 100 R C -0.426 175.973 176.300 0.164 0.000 0.956 100 R CA -0.499 55.690 56.100 0.148 0.000 0.836 100 R CB 1.712 32.001 30.300 -0.018 0.000 1.151 100 R HN 0.662 nan 8.270 nan 0.000 0.450 101 L N 1.427 122.803 121.223 0.255 0.000 3.358 101 L HA 0.229 4.568 4.340 -0.000 0.000 0.301 101 L C -0.059 176.980 176.870 0.281 0.000 1.276 101 L CA -0.096 54.933 54.840 0.314 0.000 1.028 101 L CB 1.147 43.459 42.059 0.422 0.000 1.421 101 L HN 0.504 nan 8.230 nan 0.000 0.604 102 S N 0.159 115.990 115.700 0.217 0.000 2.587 102 S HA 0.013 4.483 4.470 -0.000 0.000 0.260 102 S C 0.243 174.892 174.600 0.081 0.000 1.353 102 S CA -0.159 58.146 58.200 0.176 0.000 0.995 102 S CB 0.258 63.572 63.200 0.190 0.000 0.912 102 S HN 0.427 nan 8.310 nan 0.000 0.568 103 D N 1.618 122.056 120.400 0.062 0.000 2.735 103 D HA -0.154 4.486 4.640 -0.000 0.000 0.235 103 D C -0.832 175.433 176.300 -0.058 0.000 1.175 103 D CA 0.778 54.783 54.000 0.009 0.000 0.683 103 D CB -1.400 39.416 40.800 0.026 0.000 1.008 103 D HN 0.386 nan 8.370 nan 0.000 0.416 104 N N -0.185 118.399 118.700 -0.193 0.000 2.478 104 N HA 0.427 5.167 4.740 -0.000 0.000 0.291 104 N C -0.625 174.485 175.510 -0.666 0.000 1.090 104 N CA -0.460 52.394 53.050 -0.327 0.000 0.911 104 N CB 1.765 40.038 38.487 -0.356 0.000 1.546 104 N HN 0.178 nan 8.380 nan 0.000 0.500 105 A N 2.392 125.003 122.820 -0.348 0.000 2.395 105 A HA 0.437 4.757 4.320 -0.000 0.000 0.286 105 A C -0.769 176.702 177.584 -0.189 0.000 1.193 105 A CA 0.173 52.063 52.037 -0.245 0.000 0.852 105 A CB -0.721 18.231 19.000 -0.080 0.000 1.118 105 A HN 0.435 nan 8.150 nan 0.000 0.524 106 F N 3.025 123.012 119.950 0.062 0.000 2.300 106 F HA 0.430 4.957 4.527 -0.000 0.000 0.364 106 F C 1.190 177.007 175.800 0.029 0.000 1.090 106 F CA -1.008 57.019 58.000 0.044 0.000 1.200 106 F CB 0.658 39.703 39.000 0.075 0.000 1.493 106 F HN 0.654 nan 8.300 nan 0.000 0.518 107 G N 2.683 111.591 108.800 0.180 0.000 2.583 107 G HA2 0.179 4.139 3.960 -0.000 0.000 0.275 107 G HA3 0.179 4.139 3.960 -0.000 0.000 0.275 107 G C -1.532 173.423 174.900 0.092 0.000 1.342 107 G CA -0.934 44.228 45.100 0.103 0.000 1.030 107 G HN 0.307 nan 8.290 nan 0.000 0.520 108 P HA -0.124 nan 4.420 nan 0.000 0.216 108 P C 2.011 179.328 177.300 0.029 0.000 1.150 108 P CA 2.439 65.564 63.100 0.041 0.000 0.843 108 P CB -0.047 31.670 31.700 0.029 0.000 0.787 109 T N -4.511 110.057 114.554 0.023 0.000 3.148 109 T HA 0.278 4.627 4.350 -0.000 0.000 0.253 109 T C 1.471 176.169 174.700 -0.004 0.000 1.134 109 T CA 0.570 62.673 62.100 0.006 0.000 1.051 109 T CB -0.573 68.295 68.868 -0.001 0.000 0.959 109 T HN -0.000 nan 8.240 nan 0.000 0.525 110 A N 0.457 123.285 122.820 0.013 0.000 2.303 110 A HA 0.232 4.551 4.320 -0.000 0.000 0.217 110 A C 2.309 179.834 177.584 -0.099 0.000 1.205 110 A CA -0.227 51.791 52.037 -0.031 0.000 0.875 110 A CB -0.064 18.989 19.000 0.088 0.000 0.910 110 A HN 0.306 nan 8.150 nan 0.000 0.501 111 Q N 0.310 120.088 119.800 -0.036 0.000 2.046 111 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 111 Q C 1.787 177.760 176.000 -0.044 0.000 0.975 111 Q CA 1.716 57.497 55.803 -0.036 0.000 0.836 111 Q CB -0.576 28.163 28.738 0.002 0.000 0.896 111 Q HN 0.875 nan 8.270 nan 0.000 0.428 112 E N 0.470 120.651 120.200 -0.032 0.000 2.086 112 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 112 E C -0.845 175.740 176.600 -0.025 0.000 1.012 112 E CA 1.513 57.899 56.400 -0.024 0.000 0.812 112 E CB -0.455 29.234 29.700 -0.018 0.000 0.743 112 E HN 0.219 nan 8.360 nan 0.000 0.453 113 P HA -0.094 nan 4.420 nan 0.000 0.221 113 P C 1.303 178.582 177.300 -0.035 0.000 1.150 113 P CA 0.913 63.988 63.100 -0.042 0.000 0.800 113 P CB 0.030 31.685 31.700 -0.075 0.000 0.787 114 L N -0.528 120.643 121.223 -0.086 0.000 2.049 114 L HA -0.059 4.281 4.340 -0.000 0.000 0.203 114 L C 2.354 179.244 176.870 0.035 0.000 1.074 114 L CA 1.205 56.007 54.840 -0.063 0.000 0.749 114 L CB -0.716 41.243 42.059 -0.167 0.000 0.907 114 L HN -0.078 nan 8.230 nan 0.000 0.439 115 I N -3.582 116.989 120.570 0.001 0.000 2.493 115 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 115 I C 1.916 178.039 176.117 0.010 0.000 1.160 115 I CA 1.397 62.695 61.300 -0.003 0.000 1.445 115 I CB -0.520 37.464 38.000 -0.026 0.000 1.086 115 I HN 0.246 nan 8.210 nan 0.000 0.433 116 D N 0.844 121.263 120.400 0.033 0.000 2.178 116 D HA -0.160 4.479 4.640 -0.000 0.000 0.202 116 D C 1.822 178.175 176.300 0.089 0.000 0.974 116 D CA 1.192 55.218 54.000 0.044 0.000 0.841 116 D CB 0.029 40.856 40.800 0.046 0.000 0.953 116 D HN 0.494 nan 8.370 nan 0.000 0.478 117 F N 0.911 120.846 119.950 -0.026 0.000 2.220 117 F HA 0.081 4.608 4.527 -0.000 0.000 0.290 117 F C 2.121 177.930 175.800 0.016 0.000 1.080 117 F CA 0.572 58.562 58.000 -0.016 0.000 1.318 117 F CB -0.352 38.620 39.000 -0.047 0.000 1.063 117 F HN -0.180 nan 8.300 nan 0.000 0.498 118 L N 0.285 121.493 121.223 -0.024 0.000 2.191 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 118 L C 2.453 179.246 176.870 -0.128 0.000 1.103 118 L CA 1.473 56.251 54.840 -0.103 0.000 0.769 118 L CB -0.905 41.158 42.059 0.008 0.000 0.908 118 L HN 0.356 nan 8.230 nan 0.000 0.438 119 S N -1.329 114.314 115.700 -0.095 0.000 2.501 119 S HA -0.017 4.452 4.470 -0.000 0.000 0.220 119 S C 1.653 176.200 174.600 -0.090 0.000 0.997 119 S CA 0.100 58.252 58.200 -0.081 0.000 0.919 119 S CB 0.118 63.283 63.200 -0.058 0.000 0.778 119 S HN 0.392 nan 8.310 nan 0.000 0.523 120 K N -0.279 120.050 120.400 -0.118 0.000 2.380 120 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 120 K C -0.157 176.367 176.600 -0.127 0.000 1.070 120 K CA -0.044 56.185 56.287 -0.098 0.000 1.040 120 K CB 0.212 32.683 32.500 -0.047 0.000 0.903 120 K HN 0.319 nan 8.250 nan 0.000 0.549 121 H N 1.940 120.767 119.070 -0.407 0.000 3.092 121 H HA 0.038 4.594 4.556 -0.000 0.000 0.263 121 H C 0.890 176.068 175.328 -0.250 0.000 1.611 121 H CA 0.006 55.791 56.048 -0.439 0.000 1.457 121 H CB -0.053 29.140 29.762 -0.948 0.000 1.731 121 H HN 0.157 nan 8.280 nan 0.000 0.532 122 T N 0.865 115.234 114.554 -0.308 0.000 2.881 122 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 122 T C -0.799 173.723 174.700 -0.297 0.000 1.068 122 T CA 0.417 62.375 62.100 -0.238 0.000 1.131 122 T CB -0.663 68.116 68.868 -0.150 0.000 0.871 122 T HN 0.403 nan 8.240 nan 0.000 0.479 123 P HA 0.166 nan 4.420 nan 0.000 0.226 123 P C 0.594 177.749 177.300 -0.243 0.000 1.153 123 P CA -0.057 62.835 63.100 -0.346 0.000 0.777 123 P CB -0.235 31.235 31.700 -0.382 0.000 0.794 124 L N 0.502 121.544 121.223 -0.303 0.000 2.615 124 L HA -0.114 4.226 4.340 -0.000 0.000 0.284 124 L C 1.088 177.898 176.870 -0.099 0.000 1.237 124 L CA 1.458 56.262 54.840 -0.060 0.000 0.905 124 L CB -0.186 41.860 42.059 -0.022 0.000 1.149 124 L HN 0.004 nan 8.230 nan 0.000 0.499 125 E N 2.451 122.593 120.200 -0.097 0.000 2.489 125 E HA 0.180 4.530 4.350 -0.000 0.000 0.208 125 E C -0.608 175.646 176.600 -0.576 0.000 0.814 125 E CA -0.165 56.018 56.400 -0.362 0.000 1.348 125 E CB 0.487 29.912 29.700 -0.458 0.000 1.334 125 E HN 0.600 nan 8.360 nan 0.000 0.672 126 H N 0.632 119.772 119.070 0.116 0.000 2.727 126 H HA 0.346 4.902 4.556 -0.000 0.000 0.330 126 H C -1.234 174.175 175.328 0.134 0.000 0.986 126 H CA -0.678 55.440 56.048 0.117 0.000 1.251 126 H CB 1.942 31.881 29.762 0.296 0.000 1.493 126 H HN -0.016 nan 8.280 nan 0.000 0.515 127 L N 4.123 125.364 121.223 0.030 0.000 2.313 127 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 127 L C -1.551 175.242 176.870 -0.129 0.000 1.013 127 L CA -0.639 54.242 54.840 0.068 0.000 0.816 127 L CB 0.691 42.787 42.059 0.061 0.000 1.236 127 L HN 0.396 nan 8.230 nan 0.000 0.419 128 Y N 6.271 126.674 120.300 0.173 0.000 2.555 128 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 128 Y C -0.308 175.712 175.900 0.199 0.000 0.984 128 Y CA -0.599 57.601 58.100 0.167 0.000 1.298 128 Y CB 1.472 40.009 38.460 0.128 0.000 1.094 128 Y HN 0.461 nan 8.280 nan 0.000 0.500 129 L N 4.213 125.614 121.223 0.297 0.000 2.839 129 L HA 0.320 4.659 4.340 -0.000 0.000 0.259 129 L C -0.796 176.232 176.870 0.264 0.000 1.369 129 L CA -0.176 54.846 54.840 0.304 0.000 0.845 129 L CB -0.321 41.920 42.059 0.303 0.000 1.181 129 L HN 0.565 nan 8.230 nan 0.000 0.529 130 H N 1.550 120.717 119.070 0.162 0.000 2.467 130 H HA 0.282 4.838 4.556 -0.000 0.000 0.331 130 H C 0.039 175.412 175.328 0.076 0.000 1.120 130 H CA 0.021 56.133 56.048 0.107 0.000 1.270 130 H CB 1.164 30.990 29.762 0.107 0.000 1.466 130 H HN 0.489 nan 8.280 nan 0.000 0.504 131 N N 3.693 122.255 118.700 -0.230 0.000 2.621 131 N HA -0.219 4.521 4.740 -0.000 0.000 0.269 131 N C -1.290 174.202 175.510 -0.030 0.000 1.154 131 N CA 0.903 53.904 53.050 -0.081 0.000 0.696 131 N CB -1.251 37.322 38.487 0.143 0.000 0.878 131 N HN 0.751 nan 8.380 nan 0.000 0.550 132 N N 0.288 118.962 118.700 -0.043 0.000 2.116 132 N HA 0.310 5.050 4.740 -0.000 0.000 0.230 132 N C 0.765 176.262 175.510 -0.021 0.000 1.326 132 N CA 0.167 53.174 53.050 -0.071 0.000 0.867 132 N CB 0.830 39.311 38.487 -0.009 0.000 1.174 132 N HN 0.571 nan 8.380 nan 0.000 0.506 133 G N 1.320 110.114 108.800 -0.010 0.000 2.283 133 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 133 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 133 G C 0.881 175.812 174.900 0.052 0.000 1.029 133 G CA 0.723 45.830 45.100 0.012 0.000 0.840 133 G HN 0.318 nan 8.290 nan 0.000 0.505 134 L N -0.018 121.253 121.223 0.080 0.000 1.956 134 L HA 0.195 4.535 4.340 -0.000 0.000 0.216 134 L C 2.037 178.962 176.870 0.091 0.000 1.073 134 L CA 1.873 56.785 54.840 0.119 0.000 0.762 134 L CB -0.860 41.292 42.059 0.155 0.000 0.889 134 L HN 1.483 nan 8.230 nan 0.000 0.433 135 G N -2.197 106.647 108.800 0.073 0.000 2.699 135 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.686 135 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.686 135 G C -2.317 172.630 174.900 0.079 0.000 1.301 135 G CA -0.453 44.684 45.100 0.061 0.000 0.816 135 G HN 0.013 nan 8.290 nan 0.000 0.595 136 P HA -0.170 nan 4.420 nan 0.000 0.215 136 P C 2.002 179.355 177.300 0.088 0.000 1.163 136 P CA 2.249 65.396 63.100 0.079 0.000 0.894 136 P CB 0.034 31.766 31.700 0.054 0.000 0.791 137 Q N -0.975 118.864 119.800 0.065 0.000 1.990 137 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 137 Q C 2.266 178.303 176.000 0.062 0.000 0.980 137 Q CA 1.713 57.548 55.803 0.054 0.000 0.832 137 Q CB -0.852 27.909 28.738 0.038 0.000 0.897 137 Q HN 0.157 nan 8.270 nan 0.000 0.427 138 A N 0.894 123.758 122.820 0.073 0.000 2.125 138 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 138 A C 2.138 179.791 177.584 0.116 0.000 1.156 138 A CA 1.452 53.538 52.037 0.082 0.000 0.671 138 A CB -0.800 18.258 19.000 0.096 0.000 0.794 138 A HN 0.485 nan 8.150 nan 0.000 0.459 139 G N -0.633 108.262 108.800 0.158 0.000 2.394 139 G HA2 0.098 4.058 3.960 -0.000 0.000 0.215 139 G HA3 0.098 4.058 3.960 -0.000 0.000 0.215 139 G C 1.603 176.651 174.900 0.245 0.000 1.165 139 G CA 0.980 46.251 45.100 0.286 0.000 0.784 139 G HN 0.733 nan 8.290 nan 0.000 0.535 140 A N 0.308 123.199 122.820 0.118 0.000 2.119 140 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 140 A C 2.210 179.731 177.584 -0.106 0.000 1.152 140 A CA 1.336 53.364 52.037 -0.015 0.000 0.708 140 A CB -0.154 18.858 19.000 0.020 0.000 0.805 140 A HN 0.352 nan 8.150 nan 0.000 0.460 141 K N -0.355 120.016 120.400 -0.048 0.000 2.167 141 K HA 0.052 4.371 4.320 -0.000 0.000 0.203 141 K C 1.495 178.033 176.600 -0.105 0.000 1.052 141 K CA 0.787 57.037 56.287 -0.062 0.000 0.956 141 K CB -0.100 32.391 32.500 -0.016 0.000 0.735 141 K HN 0.363 nan 8.250 nan 0.000 0.451 142 I N 0.990 121.501 120.570 -0.098 0.000 2.333 142 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 142 I C 2.420 178.302 176.117 -0.393 0.000 1.106 142 I CA 1.006 62.231 61.300 -0.124 0.000 1.411 142 I CB -1.170 36.865 38.000 0.058 0.000 1.082 142 I HN 0.036 nan 8.210 nan 0.000 0.420 143 A N 0.755 123.131 122.820 -0.739 0.000 1.930 143 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 143 A C 2.531 179.768 177.584 -0.578 0.000 1.175 143 A CA 1.353 52.685 52.037 -1.175 0.000 0.627 143 A CB -0.598 17.348 19.000 -1.757 0.000 0.815 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 R N -0.330 119.949 120.500 -0.369 0.000 2.081 144 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 144 R C 2.288 178.478 176.300 -0.184 0.000 1.131 144 R CA 1.404 57.370 56.100 -0.225 0.000 0.960 144 R CB -0.387 29.823 30.300 -0.150 0.000 0.856 144 R HN 0.424 nan 8.270 nan 0.000 0.436 145 A N 1.018 123.736 122.820 -0.170 0.000 1.933 145 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 145 A C 2.162 179.677 177.584 -0.116 0.000 1.175 145 A CA 1.122 53.087 52.037 -0.120 0.000 0.628 145 A CB -0.478 18.467 19.000 -0.091 0.000 0.814 145 A HN 0.351 nan 8.150 nan 0.000 0.444 146 L N -1.015 120.111 121.223 -0.161 0.000 2.275 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 146 L C 2.754 179.647 176.870 0.038 0.000 1.119 146 L CA 1.166 55.960 54.840 -0.076 0.000 0.790 146 L CB -0.449 41.499 42.059 -0.185 0.000 0.919 146 L HN 0.487 nan 8.230 nan 0.000 0.443 147 Q N -0.217 119.516 119.800 -0.111 0.000 2.083 147 Q HA -0.240 4.100 4.340 -0.000 0.000 0.198 147 Q C 2.119 178.042 176.000 -0.128 0.000 0.969 147 Q CA 1.522 57.232 55.803 -0.154 0.000 0.838 147 Q CB -0.015 28.621 28.738 -0.169 0.000 0.900 147 Q HN 0.446 nan 8.270 nan 0.000 0.436 148 E N 0.476 120.618 120.200 -0.097 0.000 2.150 148 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 148 E C 1.866 178.428 176.600 -0.063 0.000 0.985 148 E CA 0.498 56.850 56.400 -0.080 0.000 0.814 148 E CB 0.023 29.681 29.700 -0.071 0.000 0.752 148 E HN 0.201 nan 8.360 nan 0.000 0.466 149 L N 0.853 122.054 121.223 -0.036 0.000 2.042 149 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 149 L C 2.221 179.103 176.870 0.019 0.000 1.076 149 L CA 2.233 57.069 54.840 -0.008 0.000 0.749 149 L CB -0.799 41.275 42.059 0.025 0.000 0.893 149 L HN 0.185 nan 8.230 nan 0.000 0.432 150 A N -1.224 121.595 122.820 -0.001 0.000 1.902 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 150 A C 2.268 179.799 177.584 -0.090 0.000 1.181 150 A CA 1.889 53.867 52.037 -0.098 0.000 0.623 150 A CB -1.089 17.646 19.000 -0.443 0.000 0.818 150 A HN 0.310 nan 8.150 nan 0.000 0.443 151 V N 1.171 121.029 119.914 -0.093 0.000 2.287 151 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 151 V C 2.261 178.321 176.094 -0.057 0.000 1.053 151 V CA 2.227 64.482 62.300 -0.075 0.000 1.027 151 V CB -0.916 30.864 31.823 -0.072 0.000 0.646 151 V HN 0.578 nan 8.190 nan 0.000 0.447 152 N N -0.011 118.657 118.700 -0.053 0.000 2.244 152 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 152 N C 1.816 177.297 175.510 -0.048 0.000 1.016 152 N CA 1.080 54.100 53.050 -0.049 0.000 0.866 152 N CB -0.225 38.230 38.487 -0.053 0.000 0.980 152 N HN 0.531 nan 8.380 nan 0.000 0.430 153 K N 1.152 121.525 120.400 -0.044 0.000 2.057 153 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 153 K C 2.019 178.597 176.600 -0.037 0.000 1.050 153 K CA 0.949 57.212 56.287 -0.041 0.000 0.935 153 K CB 0.012 32.500 32.500 -0.020 0.000 0.715 153 K HN 0.131 nan 8.250 nan 0.000 0.439 154 K N 1.124 121.501 120.400 -0.038 0.000 1.973 154 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 154 K C 2.166 178.747 176.600 -0.033 0.000 1.047 154 K CA 1.492 57.758 56.287 -0.036 0.000 0.937 154 K CB -0.254 32.220 32.500 -0.044 0.000 0.721 154 K HN 0.097 nan 8.250 nan 0.000 0.440 155 A N 1.164 123.962 122.820 -0.036 0.000 1.997 155 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 155 A C 1.684 179.251 177.584 -0.029 0.000 1.172 155 A CA 1.959 53.977 52.037 -0.032 0.000 0.645 155 A CB -0.345 18.634 19.000 -0.034 0.000 0.813 155 A HN 0.416 nan 8.150 nan 0.000 0.454 156 K N -1.090 119.290 120.400 -0.033 0.000 2.358 156 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 156 K C -0.359 176.223 176.600 -0.031 0.000 1.025 156 K CA 0.133 56.401 56.287 -0.033 0.000 1.104 156 K CB 0.272 32.748 32.500 -0.040 0.000 0.855 156 K HN 0.484 nan 8.250 nan 0.000 0.531 157 N N 0.645 119.328 118.700 -0.028 0.000 2.735 157 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 157 N C -0.491 175.002 175.510 -0.029 0.000 1.083 157 N CA 0.937 53.973 53.050 -0.024 0.000 0.703 157 N CB -1.485 36.991 38.487 -0.019 0.000 1.005 157 N HN 0.296 nan 8.380 nan 0.000 0.550 158 A N 0.601 123.398 122.820 -0.038 0.000 2.286 158 A HA 0.624 4.943 4.320 -0.000 0.000 0.286 158 A C -1.434 176.123 177.584 -0.045 0.000 1.097 158 A CA -0.955 51.052 52.037 -0.050 0.000 0.821 158 A CB 0.444 19.401 19.000 -0.072 0.000 1.076 158 A HN 0.089 nan 8.150 nan 0.000 0.490 159 P HA 0.234 nan 4.420 nan 0.000 0.270 159 P C -2.754 174.509 177.300 -0.063 0.000 1.223 159 P CA -0.944 62.124 63.100 -0.053 0.000 0.785 159 P CB -0.062 31.603 31.700 -0.058 0.000 0.923 160 P HA 0.146 nan 4.420 nan 0.000 0.277 160 P C -0.362 176.864 177.300 -0.123 0.000 1.240 160 P CA -0.506 62.561 63.100 -0.054 0.000 0.798 160 P CB 0.624 32.300 31.700 -0.039 0.000 0.979 161 L N 3.663 124.816 121.223 -0.117 0.000 2.416 161 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 161 L C 1.340 178.082 176.870 -0.214 0.000 1.161 161 L CA 0.681 55.388 54.840 -0.222 0.000 0.845 161 L CB -0.063 41.779 42.059 -0.362 0.000 1.119 161 L HN 0.348 nan 8.230 nan 0.000 0.464 162 R N 1.937 122.265 120.500 -0.286 0.000 2.453 162 R HA 0.310 4.649 4.340 -0.000 0.000 0.233 162 R C -0.340 175.927 176.300 -0.056 0.000 0.895 162 R CA -0.040 55.917 56.100 -0.238 0.000 1.028 162 R CB 0.328 30.449 30.300 -0.300 0.000 1.255 162 R HN 0.620 nan 8.270 nan 0.000 0.571 163 S N 1.391 117.066 115.700 -0.041 0.000 2.647 163 S HA 0.534 5.003 4.470 -0.000 0.000 0.300 163 S C -0.560 174.002 174.600 -0.064 0.000 1.129 163 S CA -0.544 57.677 58.200 0.034 0.000 1.029 163 S CB 2.112 65.435 63.200 0.205 0.000 1.007 163 S HN 0.071 nan 8.310 nan 0.000 0.484 164 I N 3.614 124.167 120.570 -0.028 0.000 2.448 164 I HA 0.384 4.554 4.170 -0.000 0.000 0.281 164 I C -1.427 174.671 176.117 -0.031 0.000 1.027 164 I CA -0.579 60.724 61.300 0.006 0.000 1.111 164 I CB 1.275 39.383 38.000 0.179 0.000 1.236 164 I HN 0.465 nan 8.210 nan 0.000 0.452 165 I N 6.690 127.186 120.570 -0.123 0.000 2.428 165 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 165 I C -0.459 175.703 176.117 0.074 0.000 1.040 165 I CA -0.201 61.069 61.300 -0.050 0.000 1.171 165 I CB 1.276 39.203 38.000 -0.121 0.000 1.312 165 I HN 0.481 nan 8.210 nan 0.000 0.470 166 C N 5.331 124.660 119.300 0.048 0.000 2.386 166 C HA 0.901 5.361 4.460 -0.000 0.000 0.318 166 C C 0.454 175.409 174.990 -0.058 0.000 1.128 166 C CA -0.097 58.937 59.018 0.027 0.000 1.438 166 C CB -0.734 26.989 27.740 -0.028 0.000 1.987 166 C HN 0.884 nan 8.230 nan 0.000 0.426 167 G N 2.562 111.319 108.800 -0.071 0.000 2.818 167 G HA2 0.614 4.574 3.960 -0.000 0.000 0.286 167 G HA3 0.614 4.574 3.960 -0.000 0.000 0.286 167 G C -0.444 174.102 174.900 -0.590 0.000 1.364 167 G CA -0.733 44.227 45.100 -0.233 0.000 0.938 167 G HN 0.763 nan 8.290 nan 0.000 0.490 168 R N -0.319 119.930 120.500 -0.418 0.000 3.225 168 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 168 R C -0.331 175.840 176.300 -0.215 0.000 0.928 168 R CA 0.685 56.598 56.100 -0.313 0.000 0.632 168 R CB -1.050 29.017 30.300 -0.388 0.000 1.038 168 R HN 0.445 nan 8.270 nan 0.000 0.461 169 N N 0.481 119.101 118.700 -0.133 0.000 2.387 169 N HA 0.069 4.809 4.740 -0.000 0.000 0.259 169 N C -0.556 174.947 175.510 -0.011 0.000 1.369 169 N CA -0.348 52.672 53.050 -0.049 0.000 0.867 169 N CB 0.587 39.068 38.487 -0.010 0.000 1.341 169 N HN 0.223 nan 8.380 nan 0.000 0.495 170 R N 1.025 121.510 120.500 -0.024 0.000 3.184 170 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 170 R C 1.039 177.348 176.300 0.015 0.000 0.907 170 R CA 0.128 56.226 56.100 -0.003 0.000 0.618 170 R CB -1.732 28.573 30.300 0.010 0.000 1.016 170 R HN 0.349 nan 8.270 nan 0.000 0.469 171 L N 0.301 121.521 121.223 -0.004 0.000 2.017 171 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 171 L C 1.014 177.905 176.870 0.035 0.000 1.073 171 L CA 1.479 56.331 54.840 0.018 0.000 0.745 171 L CB -0.293 41.706 42.059 -0.100 0.000 0.894 171 L HN 0.493 nan 8.230 nan 0.000 0.432 172 E N -1.387 118.819 120.200 0.009 0.000 9.227 172 E HA -0.282 4.068 4.350 -0.000 0.000 0.395 172 E C 0.432 177.048 176.600 0.027 0.000 1.429 172 E CA 0.513 56.923 56.400 0.017 0.000 2.482 172 E CB -0.423 29.291 29.700 0.023 0.000 1.056 172 E HN 0.252 nan 8.360 nan 0.000 0.417 173 N N 0.181 118.892 118.700 0.019 0.000 2.166 173 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 173 N C 1.734 177.256 175.510 0.020 0.000 1.019 173 N CA 1.538 54.596 53.050 0.014 0.000 0.856 173 N CB -0.751 37.736 38.487 0.000 0.000 0.993 173 N HN 0.562 nan 8.380 nan 0.000 0.426 174 G N 0.200 109.017 108.800 0.027 0.000 2.556 174 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 174 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 174 G C 1.205 176.139 174.900 0.058 0.000 1.156 174 G CA 1.626 46.746 45.100 0.033 0.000 0.766 174 G HN 0.538 nan 8.290 nan 0.000 0.583 175 S N -1.111 114.657 115.700 0.113 0.000 2.583 175 S HA 0.417 4.887 4.470 -0.000 0.000 0.239 175 S C 1.624 176.401 174.600 0.295 0.000 0.966 175 S CA 0.046 58.366 58.200 0.200 0.000 0.973 175 S CB 0.503 63.882 63.200 0.299 0.000 0.794 175 S HN 0.091 nan 8.310 nan 0.000 0.463 176 M N 2.388 122.092 119.600 0.174 0.000 2.287 176 M HA 0.243 4.723 4.480 -0.000 0.000 0.266 176 M C 2.079 178.516 176.300 0.229 0.000 1.079 176 M CA 1.234 56.664 55.300 0.217 0.000 1.146 176 M CB -0.480 32.191 32.600 0.119 0.000 1.374 176 M HN 0.424 nan 8.290 nan 0.000 0.435 177 K N -0.461 119.952 120.400 0.022 0.000 2.103 177 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 177 K C 1.836 178.538 176.600 0.170 0.000 1.048 177 K CA 1.778 58.077 56.287 0.020 0.000 0.930 177 K CB -0.035 32.414 32.500 -0.086 0.000 0.716 177 K HN 0.163 nan 8.250 nan 0.000 0.444 178 E N 0.109 120.376 120.200 0.112 0.000 2.016 178 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 178 E C 1.586 178.191 176.600 0.008 0.000 0.985 178 E CA 1.542 57.955 56.400 0.022 0.000 0.802 178 E CB -0.459 29.206 29.700 -0.057 0.000 0.762 178 E HN 0.387 nan 8.360 nan 0.000 0.448 179 W N 0.798 122.111 121.300 0.021 0.000 2.341 179 W HA -0.174 4.486 4.660 -0.000 0.000 0.283 179 W C 2.249 178.768 176.519 -0.001 0.000 1.215 179 W CA 1.489 58.796 57.345 -0.064 0.000 1.211 179 W CB -0.311 29.170 29.460 0.035 0.000 1.131 179 W HN 0.181 nan 8.180 nan 0.000 0.552 180 A N -0.125 122.956 122.820 0.435 0.000 1.969 180 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 180 A C 1.880 179.637 177.584 0.289 0.000 1.169 180 A CA 1.503 53.824 52.037 0.472 0.000 0.635 180 A CB -0.460 18.798 19.000 0.429 0.000 0.810 180 A HN 0.303 nan 8.150 nan 0.000 0.445 181 K N -0.940 119.544 120.400 0.140 0.000 2.228 181 K HA -0.022 4.297 4.320 -0.000 0.000 0.202 181 K C 1.771 178.342 176.600 -0.048 0.000 1.051 181 K CA 1.356 57.660 56.287 0.029 0.000 0.960 181 K CB -0.128 32.363 32.500 -0.015 0.000 0.743 181 K HN 0.421 nan 8.250 nan 0.000 0.458 182 T N 0.663 115.140 114.554 -0.128 0.000 2.915 182 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 182 T C 1.195 175.824 174.700 -0.119 0.000 1.071 182 T CA 1.022 62.977 62.100 -0.241 0.000 1.132 182 T CB -0.122 68.429 68.868 -0.528 0.000 0.878 182 T HN 0.068 nan 8.240 nan 0.000 0.479 183 F N 1.361 121.428 119.950 0.195 0.000 2.512 183 F HA 0.182 4.708 4.527 -0.000 0.000 0.296 183 F C 2.450 178.340 175.800 0.150 0.000 1.110 183 F CA 0.113 58.248 58.000 0.225 0.000 1.446 183 F CB -0.416 38.745 39.000 0.268 0.000 1.092 183 F HN 0.149 nan 8.300 nan 0.000 0.554 184 Q N -0.786 119.127 119.800 0.188 0.000 2.245 184 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 184 Q C 2.220 178.176 176.000 -0.073 0.000 0.955 184 Q CA 1.202 57.003 55.803 -0.004 0.000 0.870 184 Q CB -0.074 28.567 28.738 -0.163 0.000 0.945 184 Q HN 0.235 nan 8.270 nan 0.000 0.461 185 S N -0.159 115.462 115.700 -0.131 0.000 2.387 185 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 185 S C 0.432 174.774 174.600 -0.429 0.000 1.026 185 S CA 0.692 58.689 58.200 -0.338 0.000 0.972 185 S CB 0.065 62.953 63.200 -0.521 0.000 0.814 185 S HN 0.385 nan 8.310 nan 0.000 0.477 186 H N 1.129 120.229 119.070 0.051 0.000 2.572 186 H HA 0.359 4.915 4.556 -0.000 0.000 0.248 186 H C 0.305 175.720 175.328 0.144 0.000 1.397 186 H CA -0.164 55.929 56.048 0.074 0.000 1.319 186 H CB 0.274 30.079 29.762 0.070 0.000 1.452 186 H HN 0.239 nan 8.280 nan 0.000 0.535 187 R N 0.990 121.599 120.500 0.181 0.000 2.310 187 R HA 0.156 4.496 4.340 -0.000 0.000 0.202 187 R C 1.003 177.409 176.300 0.177 0.000 0.933 187 R CA 0.236 56.454 56.100 0.197 0.000 1.054 187 R CB 0.594 30.987 30.300 0.156 0.000 0.985 187 R HN 0.319 nan 8.270 nan 0.000 0.489 188 L N 1.164 122.472 121.223 0.141 0.000 2.741 188 L HA 0.230 4.570 4.340 -0.000 0.000 0.237 188 L C 0.128 177.012 176.870 0.023 0.000 1.178 188 L CA -0.222 54.672 54.840 0.091 0.000 0.973 188 L CB 0.065 42.147 42.059 0.037 0.000 1.255 188 L HN 0.079 nan 8.230 nan 0.000 0.498 189 L N -0.660 120.621 121.223 0.097 0.000 2.467 189 L HA 0.004 4.344 4.340 -0.000 0.000 0.270 189 L C 1.290 178.256 176.870 0.160 0.000 1.205 189 L CA 0.356 55.233 54.840 0.062 0.000 0.828 189 L CB 0.675 42.829 42.059 0.157 0.000 1.101 189 L HN 0.199 nan 8.230 nan 0.000 0.479 190 H N -0.946 118.159 119.070 0.058 0.000 2.501 190 H HA 0.171 4.727 4.556 -0.000 0.000 0.281 190 H C -0.245 175.086 175.328 0.005 0.000 0.988 190 H CA -0.048 56.023 56.048 0.039 0.000 1.232 190 H CB 0.997 30.793 29.762 0.057 0.000 1.455 190 H HN 0.535 nan 8.280 nan 0.000 0.501 191 T N 1.969 116.611 114.554 0.147 0.000 2.824 191 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 191 T C -0.885 173.834 174.700 0.032 0.000 0.993 191 T CA -0.605 61.530 62.100 0.059 0.000 0.967 191 T CB 2.601 71.510 68.868 0.068 0.000 0.960 191 T HN -0.113 nan 8.240 nan 0.000 0.441 192 V N 3.980 123.886 119.914 -0.014 0.000 2.524 192 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 192 V C -0.648 175.428 176.094 -0.030 0.000 1.035 192 V CA -0.916 61.386 62.300 0.004 0.000 0.867 192 V CB 1.814 33.617 31.823 -0.034 0.000 1.004 192 V HN 0.766 nan 8.190 nan 0.000 0.426 193 K N 5.786 126.184 120.400 -0.003 0.000 2.545 193 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 193 K C -0.817 175.790 176.600 0.011 0.000 0.948 193 K CA -0.507 55.782 56.287 0.004 0.000 0.827 193 K CB 2.198 34.712 32.500 0.024 0.000 1.128 193 K HN 0.634 nan 8.250 nan 0.000 0.429 194 M N 3.239 122.834 119.600 -0.009 0.000 3.200 194 M HA 0.085 4.565 4.480 -0.000 0.000 0.335 194 M C -0.144 176.149 176.300 -0.012 0.000 1.446 194 M CA -0.698 54.569 55.300 -0.055 0.000 0.691 194 M CB 1.116 33.634 32.600 -0.137 0.000 1.409 194 M HN 0.336 nan 8.290 nan 0.000 0.488 195 V N -0.567 119.374 119.914 0.046 0.000 2.811 195 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 195 V C 0.583 176.698 176.094 0.036 0.000 1.063 195 V CA 0.056 62.395 62.300 0.064 0.000 1.088 195 V CB 0.809 32.692 31.823 0.100 0.000 0.982 195 V HN 0.908 nan 8.190 nan 0.000 0.485 196 Q N 1.640 121.461 119.800 0.036 0.000 2.451 196 Q HA -0.184 4.156 4.340 -0.000 0.000 0.305 196 Q C 0.082 176.068 176.000 -0.023 0.000 1.345 196 Q CA 1.013 56.824 55.803 0.012 0.000 0.854 196 Q CB -1.632 27.116 28.738 0.016 0.000 1.162 196 Q HN 0.937 nan 8.270 nan 0.000 0.440 197 N N -0.521 118.166 118.700 -0.022 0.000 2.273 197 N HA 0.174 4.914 4.740 -0.000 0.000 0.231 197 N C 0.934 176.435 175.510 -0.015 0.000 1.134 197 N CA 0.832 53.858 53.050 -0.040 0.000 0.856 197 N CB 1.022 39.462 38.487 -0.078 0.000 1.068 197 N HN 0.573 nan 8.380 nan 0.000 0.510 198 G N 1.388 110.189 108.800 0.002 0.000 2.269 198 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 198 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 198 G C 0.248 175.157 174.900 0.014 0.000 1.008 198 G CA 0.152 45.260 45.100 0.012 0.000 0.774 198 G HN 0.418 nan 8.290 nan 0.000 0.511 199 I N -0.201 120.376 120.570 0.012 0.000 2.588 199 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 199 I C 1.232 177.355 176.117 0.011 0.000 1.119 199 I CA -0.169 61.133 61.300 0.004 0.000 1.419 199 I CB 0.541 38.533 38.000 -0.013 0.000 1.394 199 I HN 0.099 nan 8.210 nan 0.000 0.562 200 R N 5.632 126.132 120.500 0.001 0.000 2.797 200 R HA 0.333 4.672 4.340 -0.000 0.000 0.251 200 R C -1.656 174.629 176.300 -0.026 0.000 1.107 200 R CA -1.522 54.583 56.100 0.007 0.000 1.084 200 R CB 0.379 30.688 30.300 0.015 0.000 1.205 200 R HN 0.251 nan 8.270 nan 0.000 0.515 201 P HA -0.274 nan 4.420 nan 0.000 0.219 201 P C 0.246 177.518 177.300 -0.047 0.000 1.158 201 P CA 1.723 64.805 63.100 -0.030 0.000 0.895 201 P CB 0.195 31.907 31.700 0.019 0.000 0.792 202 E N -1.449 118.741 120.200 -0.017 0.000 2.107 202 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 202 E C 2.328 178.935 176.600 0.011 0.000 0.982 202 E CA 1.080 57.479 56.400 -0.001 0.000 0.809 202 E CB -0.813 28.889 29.700 0.004 0.000 0.756 202 E HN 0.278 nan 8.360 nan 0.000 0.459 203 G N 1.745 110.541 108.800 -0.006 0.000 2.402 203 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.216 203 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.216 203 G C 1.562 176.469 174.900 0.011 0.000 1.162 203 G CA 0.281 45.390 45.100 0.015 0.000 0.777 203 G HN 0.034 nan 8.290 nan 0.000 0.539 204 I N 1.423 121.932 120.570 -0.101 0.000 2.099 204 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 204 I C 2.583 178.606 176.117 -0.157 0.000 1.066 204 I CA 1.693 62.846 61.300 -0.246 0.000 1.324 204 I CB -1.243 36.388 38.000 -0.615 0.000 1.037 204 I HN 0.423 nan 8.210 nan 0.000 0.401 205 E N 0.075 120.204 120.200 -0.118 0.000 2.114 205 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 205 E C 2.399 179.013 176.600 0.023 0.000 1.008 205 E CA 1.670 58.042 56.400 -0.047 0.000 0.810 205 E CB -0.322 29.366 29.700 -0.021 0.000 0.739 205 E HN 0.539 nan 8.360 nan 0.000 0.456 206 H N 0.323 119.387 119.070 -0.011 0.000 2.326 206 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 206 H C 2.393 177.768 175.328 0.077 0.000 1.081 206 H CA 1.528 57.598 56.048 0.038 0.000 1.334 206 H CB -0.098 29.694 29.762 0.050 0.000 1.385 206 H HN 0.301 nan 8.280 nan 0.000 0.504 207 L N 1.137 122.487 121.223 0.210 0.000 2.043 207 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 207 L C 2.420 179.347 176.870 0.094 0.000 1.075 207 L CA 1.379 56.339 54.840 0.200 0.000 0.752 207 L CB -0.870 41.277 42.059 0.147 0.000 0.891 207 L HN 0.239 nan 8.230 nan 0.000 0.432 208 L N -1.507 119.739 121.223 0.039 0.000 1.993 208 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 208 L C 2.513 179.382 176.870 -0.002 0.000 1.074 208 L CA 1.464 56.336 54.840 0.055 0.000 0.746 208 L CB -0.658 41.434 42.059 0.054 0.000 0.896 208 L HN 0.259 nan 8.230 nan 0.000 0.435 209 L N -0.612 120.575 121.223 -0.059 0.000 2.046 209 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 209 L C 2.478 179.271 176.870 -0.129 0.000 1.077 209 L CA 1.058 55.826 54.840 -0.120 0.000 0.747 209 L CB -0.429 41.566 42.059 -0.106 0.000 0.896 209 L HN 0.320 nan 8.230 nan 0.000 0.432 210 E N -0.528 119.596 120.200 -0.127 0.000 2.415 210 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 210 E C 1.628 178.367 176.600 0.233 0.000 1.007 210 E CA 0.801 57.184 56.400 -0.028 0.000 0.890 210 E CB 0.351 29.807 29.700 -0.405 0.000 0.891 210 E HN 0.439 nan 8.360 nan 0.000 0.496 211 G N 0.702 109.632 108.800 0.217 0.000 2.534 211 G HA2 0.025 3.985 3.960 -0.000 0.000 0.224 211 G HA3 0.025 3.985 3.960 -0.000 0.000 0.224 211 G C 1.210 176.298 174.900 0.312 0.000 1.822 211 G CA -0.271 45.070 45.100 0.403 0.000 0.805 211 G HN 0.033 nan 8.290 nan 0.000 0.649 212 L N 2.023 123.279 121.223 0.055 0.000 2.129 212 L HA -0.069 4.270 4.340 -0.000 0.000 0.212 212 L C 3.261 180.312 176.870 0.302 0.000 1.087 212 L CA 1.839 56.710 54.840 0.052 0.000 0.757 212 L CB -1.520 40.528 42.059 -0.018 0.000 0.896 212 L HN 0.360 nan 8.230 nan 0.000 0.434 213 A N -1.688 121.185 122.820 0.088 0.000 2.131 213 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 213 A C 1.864 179.302 177.584 -0.243 0.000 1.158 213 A CA 1.231 53.139 52.037 -0.215 0.000 0.665 213 A CB -0.722 18.021 19.000 -0.428 0.000 0.795 213 A HN 0.452 nan 8.150 nan 0.000 0.460 214 Y N -1.542 118.820 120.300 0.102 0.000 2.482 214 Y HA 0.085 4.635 4.550 -0.000 0.000 0.270 214 Y C 0.947 176.937 175.900 0.151 0.000 1.152 214 Y CA -0.608 57.552 58.100 0.100 0.000 1.292 214 Y CB -0.228 38.292 38.460 0.100 0.000 1.070 214 Y HN 0.243 nan 8.280 nan 0.000 0.528 215 C N 1.745 121.246 119.300 0.335 0.000 2.145 215 C HA 0.142 4.601 4.460 -0.000 0.000 0.374 215 C C 1.461 176.662 174.990 0.351 0.000 1.035 215 C CA -0.600 58.606 59.018 0.314 0.000 1.431 215 C CB -1.186 26.716 27.740 0.270 0.000 1.789 215 C HN 0.519 nan 8.230 nan 0.000 0.483 216 Q N 0.510 120.467 119.800 0.262 0.000 2.369 216 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 216 Q C 1.470 177.610 176.000 0.233 0.000 0.963 216 Q CA 0.927 56.870 55.803 0.234 0.000 0.894 216 Q CB 0.266 29.089 28.738 0.141 0.000 0.965 216 Q HN 0.691 nan 8.270 nan 0.000 0.475 217 E N 0.323 120.662 120.200 0.232 0.000 2.474 217 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 217 E C 0.175 176.901 176.600 0.209 0.000 1.041 217 E CA -0.139 56.398 56.400 0.228 0.000 0.874 217 E CB 0.022 29.916 29.700 0.324 0.000 0.914 217 E HN 0.177 nan 8.360 nan 0.000 0.498 218 L N 1.874 123.211 121.223 0.190 0.000 2.640 218 L HA -0.148 4.192 4.340 -0.000 0.000 0.280 218 L C 0.893 177.749 176.870 -0.023 0.000 1.229 218 L CA 1.028 55.891 54.840 0.037 0.000 0.919 218 L CB 0.411 42.348 42.059 -0.204 0.000 1.168 218 L HN -0.148 nan 8.230 nan 0.000 0.496 219 K N 2.838 123.209 120.400 -0.048 0.000 2.403 219 K HA 0.296 4.616 4.320 -0.000 0.000 0.199 219 K C -0.690 175.868 176.600 -0.069 0.000 1.199 219 K CA -0.006 56.246 56.287 -0.058 0.000 0.924 219 K CB 0.770 33.216 32.500 -0.091 0.000 1.137 219 K HN 0.386 nan 8.250 nan 0.000 0.510 220 V N 2.574 122.443 119.914 -0.076 0.000 2.444 220 V HA 0.375 4.494 4.120 -0.000 0.000 0.294 220 V C -1.561 174.447 176.094 -0.143 0.000 1.022 220 V CA -0.847 61.404 62.300 -0.081 0.000 0.850 220 V CB 1.699 33.505 31.823 -0.028 0.000 0.992 220 V HN 0.063 nan 8.190 nan 0.000 0.426 221 L N 4.509 125.621 121.223 -0.186 0.000 2.404 221 L HA 0.754 5.094 4.340 -0.000 0.000 0.272 221 L C -1.215 175.582 176.870 -0.122 0.000 0.980 221 L CA 0.143 54.846 54.840 -0.228 0.000 0.836 221 L CB 1.804 43.591 42.059 -0.453 0.000 1.238 221 L HN 0.600 nan 8.230 nan 0.000 0.408 222 D N 4.845 125.202 120.400 -0.073 0.000 2.505 222 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 222 D C -0.474 175.832 176.300 0.010 0.000 1.164 222 D CA -0.065 53.921 54.000 -0.024 0.000 0.870 222 D CB 1.455 42.247 40.800 -0.014 0.000 1.160 222 D HN 0.632 nan 8.370 nan 0.000 0.549 223 L N 2.896 124.149 121.223 0.050 0.000 3.154 223 L HA 0.209 4.549 4.340 -0.000 0.000 0.266 223 L C 0.812 177.751 176.870 0.116 0.000 1.300 223 L CA -0.387 54.525 54.840 0.121 0.000 1.028 223 L CB 0.449 42.680 42.059 0.286 0.000 1.412 223 L HN 0.263 nan 8.230 nan 0.000 0.564 224 Q N 2.264 122.099 119.800 0.059 0.000 2.262 224 Q HA -0.141 4.199 4.340 -0.000 0.000 0.298 224 Q C -0.099 175.940 176.000 0.064 0.000 1.083 224 Q CA 1.023 56.854 55.803 0.046 0.000 0.962 224 Q CB 0.252 29.011 28.738 0.035 0.000 1.104 224 Q HN 0.417 nan 8.270 nan 0.000 0.376 225 D N 2.923 123.361 120.400 0.063 0.000 2.778 225 D HA -0.155 4.485 4.640 -0.000 0.000 0.246 225 D C -1.453 174.902 176.300 0.091 0.000 1.107 225 D CA 0.618 54.657 54.000 0.065 0.000 0.732 225 D CB -0.839 39.984 40.800 0.039 0.000 1.055 225 D HN 0.587 nan 8.370 nan 0.000 0.429 226 N N -0.169 118.625 118.700 0.157 0.000 2.242 226 N HA 0.373 5.113 4.740 -0.000 0.000 0.292 226 N C -0.991 174.684 175.510 0.274 0.000 1.125 226 N CA -0.504 52.654 53.050 0.179 0.000 0.783 226 N CB 1.747 40.350 38.487 0.195 0.000 1.558 226 N HN -0.020 nan 8.380 nan 0.000 0.472 227 T N 2.247 116.917 114.554 0.194 0.000 2.739 227 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 227 T C 0.979 175.830 174.700 0.252 0.000 0.929 227 T CA -0.122 62.108 62.100 0.217 0.000 1.014 227 T CB -0.030 68.910 68.868 0.121 0.000 0.914 227 T HN 0.286 nan 8.240 nan 0.000 0.509 228 F N 2.186 122.172 119.950 0.060 0.000 2.123 228 F HA 0.083 4.610 4.527 -0.000 0.000 0.289 228 F C 2.001 177.848 175.800 0.078 0.000 1.099 228 F CA 0.994 59.036 58.000 0.070 0.000 1.234 228 F CB -0.780 38.267 39.000 0.079 0.000 1.034 228 F HN 0.795 nan 8.300 nan 0.000 0.479 229 T N -2.865 111.871 114.554 0.303 0.000 0.541 229 T HA -0.394 3.955 4.350 -0.000 0.000 0.774 229 T C 0.845 175.707 174.700 0.269 0.000 0.992 229 T CA 0.786 63.015 62.100 0.216 0.000 4.077 229 T CB -1.334 67.626 68.868 0.153 0.000 2.303 229 T HN 0.644 nan 8.240 nan 0.000 0.398 230 H N 0.070 119.204 119.070 0.108 0.000 2.489 230 H HA -0.004 4.552 4.556 -0.000 0.000 0.293 230 H C 2.209 177.591 175.328 0.088 0.000 1.066 230 H CA 1.370 57.475 56.048 0.095 0.000 1.305 230 H CB -0.060 29.742 29.762 0.066 0.000 1.386 230 H HN 0.448 nan 8.280 nan 0.000 0.551 231 L N 0.193 121.491 121.223 0.125 0.000 2.056 231 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 231 L C 2.515 179.407 176.870 0.036 0.000 1.078 231 L CA 1.978 56.829 54.840 0.019 0.000 0.749 231 L CB -0.833 41.235 42.059 0.015 0.000 0.901 231 L HN 0.271 nan 8.230 nan 0.000 0.433 232 G N -1.732 107.119 108.800 0.085 0.000 2.403 232 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 232 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 232 G C 1.515 176.575 174.900 0.266 0.000 1.154 232 G CA 0.716 45.818 45.100 0.005 0.000 0.784 232 G HN 0.470 nan 8.290 nan 0.000 0.538 233 S N 1.191 117.123 115.700 0.387 0.000 2.370 233 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 233 S C 2.706 177.440 174.600 0.224 0.000 1.033 233 S CA 1.454 59.865 58.200 0.352 0.000 1.011 233 S CB -0.275 63.123 63.200 0.330 0.000 0.852 233 S HN 0.357 nan 8.310 nan 0.000 0.457 234 S N 1.641 117.434 115.700 0.155 0.000 2.382 234 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 234 S C 2.240 176.847 174.600 0.011 0.000 1.027 234 S CA 0.954 59.178 58.200 0.040 0.000 0.991 234 S CB -0.467 62.677 63.200 -0.094 0.000 0.823 234 S HN 0.616 nan 8.310 nan 0.000 0.469 235 A N 1.323 124.153 122.820 0.017 0.000 1.898 235 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 235 A C 2.105 179.691 177.584 0.004 0.000 1.181 235 A CA 1.197 53.226 52.037 -0.013 0.000 0.620 235 A CB -0.704 18.281 19.000 -0.025 0.000 0.819 235 A HN 0.412 nan 8.150 nan 0.000 0.442 236 L N 0.030 121.312 121.223 0.097 0.000 2.017 236 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 236 L C 2.648 179.526 176.870 0.014 0.000 1.073 236 L CA 2.275 57.207 54.840 0.154 0.000 0.745 236 L CB -0.886 41.366 42.059 0.322 0.000 0.894 236 L HN 0.347 nan 8.230 nan 0.000 0.432 237 A N -0.337 122.487 122.820 0.006 0.000 1.948 237 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 237 A C 2.310 179.812 177.584 -0.137 0.000 1.177 237 A CA 2.383 54.380 52.037 -0.068 0.000 0.636 237 A CB -0.948 18.047 19.000 -0.009 0.000 0.815 237 A HN 0.553 nan 8.150 nan 0.000 0.449 238 I N -0.765 119.728 120.570 -0.127 0.000 2.286 238 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 238 I C 2.799 178.743 176.117 -0.289 0.000 1.104 238 I CA 0.982 62.178 61.300 -0.174 0.000 1.397 238 I CB -0.152 37.764 38.000 -0.140 0.000 1.072 238 I HN 0.343 nan 8.210 nan 0.000 0.417 239 A N 0.363 122.972 122.820 -0.352 0.000 2.119 239 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 239 A C 2.223 179.105 177.584 -1.169 0.000 1.152 239 A CA 0.637 52.273 52.037 -0.669 0.000 0.708 239 A CB -0.570 18.115 19.000 -0.525 0.000 0.805 239 A HN 0.349 nan 8.150 nan 0.000 0.460 240 L N 0.215 121.004 121.223 -0.724 0.000 2.043 240 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 240 L C 2.584 179.172 176.870 -0.469 0.000 1.075 240 L CA 2.064 56.581 54.840 -0.538 0.000 0.752 240 L CB -0.471 41.352 42.059 -0.394 0.000 0.891 240 L HN 0.604 nan 8.230 nan 0.000 0.432 241 K N -0.904 119.246 120.400 -0.416 0.000 2.442 241 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 241 K C 1.587 177.999 176.600 -0.313 0.000 1.044 241 K CA 1.394 57.512 56.287 -0.281 0.000 0.948 241 K CB -0.241 32.125 32.500 -0.222 0.000 0.762 241 K HN 0.094 nan 8.250 nan 0.000 0.472 242 S N 0.315 115.671 115.700 -0.573 0.000 2.593 242 S HA 0.060 4.529 4.470 -0.000 0.000 0.217 242 S C -0.422 173.977 174.600 -0.335 0.000 0.966 242 S CA -0.208 57.684 58.200 -0.514 0.000 0.914 242 S CB 0.010 62.804 63.200 -0.676 0.000 0.776 242 S HN 0.401 nan 8.310 nan 0.000 0.523 243 W N 2.656 123.940 121.300 -0.026 0.000 1.817 243 W HA 0.347 5.007 4.660 -0.000 0.000 0.289 243 W C -2.295 174.232 176.519 0.013 0.000 0.841 243 W CA -2.582 54.763 57.345 -0.001 0.000 2.216 243 W CB -0.819 28.643 29.460 0.003 0.000 2.396 243 W HN 0.132 nan 8.180 nan 0.000 0.421 244 P HA -0.206 nan 4.420 nan 0.000 0.217 244 P C 0.454 177.826 177.300 0.121 0.000 1.148 244 P CA 1.686 64.855 63.100 0.115 0.000 0.828 244 P CB 0.274 32.016 31.700 0.070 0.000 0.783 245 N N -0.732 118.043 118.700 0.126 0.000 2.314 245 N HA 0.101 4.841 4.740 -0.000 0.000 0.200 245 N C 0.346 175.901 175.510 0.076 0.000 1.135 245 N CA -0.608 52.489 53.050 0.079 0.000 0.835 245 N CB -0.169 38.343 38.487 0.042 0.000 0.989 245 N HN 0.062 nan 8.380 nan 0.000 0.478 246 L N 1.430 122.735 121.223 0.137 0.000 2.490 246 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 246 L C 1.025 177.944 176.870 0.081 0.000 1.201 246 L CA 0.706 55.610 54.840 0.106 0.000 0.869 246 L CB 0.506 42.687 42.059 0.204 0.000 1.123 246 L HN 0.071 nan 8.230 nan 0.000 0.484 247 R N 2.156 122.678 120.500 0.038 0.000 2.350 247 R HA 0.248 4.587 4.340 -0.000 0.000 0.199 247 R C -0.261 176.063 176.300 0.040 0.000 0.876 247 R CA -0.095 56.028 56.100 0.039 0.000 1.062 247 R CB 0.538 30.849 30.300 0.019 0.000 1.263 247 R HN 0.664 nan 8.270 nan 0.000 0.641 248 E N 1.368 121.578 120.200 0.016 0.000 2.234 248 E HA 0.286 4.635 4.350 -0.000 0.000 0.266 248 E C -1.795 174.801 176.600 -0.006 0.000 0.877 248 E CA -0.697 55.709 56.400 0.011 0.000 0.758 248 E CB 1.796 31.492 29.700 -0.006 0.000 1.170 248 E HN -0.139 nan 8.360 nan 0.000 0.415 249 L N 4.025 125.261 121.223 0.022 0.000 2.342 249 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 249 L C -0.656 176.221 176.870 0.012 0.000 0.997 249 L CA -0.207 54.650 54.840 0.028 0.000 0.838 249 L CB 1.584 43.728 42.059 0.142 0.000 1.224 249 L HN 0.559 nan 8.230 nan 0.000 0.416 250 G N 5.774 114.565 108.800 -0.014 0.000 2.428 250 G HA2 0.531 4.490 3.960 -0.000 0.000 0.320 250 G HA3 0.531 4.490 3.960 -0.000 0.000 0.320 250 G C -0.256 174.625 174.900 -0.033 0.000 1.098 250 G CA -0.305 44.784 45.100 -0.017 0.000 0.984 250 G HN 0.631 nan 8.290 nan 0.000 0.444 251 L N 2.361 123.550 121.223 -0.057 0.000 3.288 251 L HA 0.242 4.581 4.340 -0.000 0.000 0.293 251 L C 0.025 176.838 176.870 -0.094 0.000 1.294 251 L CA -0.711 54.039 54.840 -0.150 0.000 1.006 251 L CB 0.097 42.015 42.059 -0.234 0.000 1.407 251 L HN 0.317 nan 8.230 nan 0.000 0.592 252 N N 1.783 120.469 118.700 -0.023 0.000 2.483 252 N HA 0.023 4.763 4.740 -0.000 0.000 0.264 252 N C -0.034 175.502 175.510 0.043 0.000 1.197 252 N CA 0.409 53.479 53.050 0.033 0.000 0.927 252 N CB 0.587 39.107 38.487 0.056 0.000 1.065 252 N HN 0.190 nan 8.380 nan 0.000 0.461 253 D N 0.857 121.311 120.400 0.091 0.000 2.746 253 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 253 D C -0.025 176.303 176.300 0.047 0.000 1.129 253 D CA 0.418 54.465 54.000 0.078 0.000 0.691 253 D CB -1.565 39.253 40.800 0.031 0.000 1.077 253 D HN 0.517 nan 8.370 nan 0.000 0.432 254 C N -0.044 119.257 119.300 0.003 0.000 3.038 254 C HA 0.182 4.642 4.460 -0.000 0.000 0.279 254 C C 1.585 176.613 174.990 0.062 0.000 1.276 254 C CA -0.327 58.686 59.018 -0.008 0.000 1.697 254 C CB -0.556 26.962 27.740 -0.369 0.000 2.032 254 C HN 0.640 nan 8.230 nan 0.000 0.636 255 L N 0.529 121.788 121.223 0.058 0.000 3.762 255 L HA -0.272 4.068 4.340 -0.000 0.000 0.460 255 L C 1.210 178.141 176.870 0.102 0.000 1.255 255 L CA -0.106 54.785 54.840 0.086 0.000 0.783 255 L CB -1.662 40.461 42.059 0.105 0.000 1.600 255 L HN 0.513 nan 8.230 nan 0.000 0.862 256 L N -0.177 121.071 121.223 0.041 0.000 2.042 256 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 256 L C 1.349 178.276 176.870 0.095 0.000 1.076 256 L CA 1.469 56.350 54.840 0.068 0.000 0.749 256 L CB -0.381 41.670 42.059 -0.013 0.000 0.893 256 L HN 0.945 nan 8.230 nan 0.000 0.432 257 S N -3.151 112.584 115.700 0.057 0.000 3.106 257 S HA -0.080 4.389 4.470 -0.000 0.000 0.834 257 S C 0.404 175.002 174.600 -0.003 0.000 0.974 257 S CA -0.353 57.867 58.200 0.035 0.000 1.309 257 S CB -0.742 62.482 63.200 0.040 0.000 0.923 257 S HN 0.316 nan 8.310 nan 0.000 0.250 258 A N 2.043 124.857 122.820 -0.010 0.000 1.972 258 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 258 A C 2.028 179.569 177.584 -0.073 0.000 1.169 258 A CA 1.998 54.024 52.037 -0.019 0.000 0.635 258 A CB -0.663 18.334 19.000 -0.005 0.000 0.810 258 A HN 1.015 nan 8.150 nan 0.000 0.446 259 R N -0.244 120.164 120.500 -0.152 0.000 2.093 259 R HA 0.119 4.458 4.340 -0.000 0.000 0.224 259 R C 2.235 178.268 176.300 -0.445 0.000 1.101 259 R CA 1.128 57.029 56.100 -0.331 0.000 0.979 259 R CB -1.486 28.527 30.300 -0.478 0.000 0.877 259 R HN 0.383 nan 8.270 nan 0.000 0.441 260 G N 0.863 109.494 108.800 -0.283 0.000 2.414 260 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 260 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 260 G C 1.634 176.551 174.900 0.028 0.000 1.188 260 G CA 0.805 45.886 45.100 -0.032 0.000 0.783 260 G HN 0.401 nan 8.290 nan 0.000 0.537 261 A N 1.288 124.116 122.820 0.014 0.000 1.917 261 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 261 A C 2.814 180.423 177.584 0.041 0.000 1.182 261 A CA 2.563 54.623 52.037 0.038 0.000 0.633 261 A CB -0.886 18.129 19.000 0.026 0.000 0.819 261 A HN 0.893 nan 8.150 nan 0.000 0.448 262 A N -0.430 122.391 122.820 0.000 0.000 1.933 262 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 262 A C 2.469 180.073 177.584 0.032 0.000 1.175 262 A CA 2.162 54.201 52.037 0.003 0.000 0.628 262 A CB -0.877 18.104 19.000 -0.031 0.000 0.814 262 A HN 1.068 nan 8.150 nan 0.000 0.444 263 A N -0.722 122.123 122.820 0.042 0.000 1.897 263 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 263 A C 2.192 179.824 177.584 0.079 0.000 1.181 263 A CA 1.484 53.569 52.037 0.081 0.000 0.620 263 A CB -0.829 18.266 19.000 0.158 0.000 0.821 263 A HN 0.356 nan 8.150 nan 0.000 0.443 264 V N -0.205 119.769 119.914 0.100 0.000 2.343 264 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 264 V C 2.569 178.792 176.094 0.214 0.000 1.051 264 V CA 2.015 64.379 62.300 0.108 0.000 1.036 264 V CB -0.787 31.133 31.823 0.162 0.000 0.654 264 V HN 0.361 nan 8.190 nan 0.000 0.451 265 V N 0.489 120.545 119.914 0.238 0.000 2.295 265 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 265 V C 2.321 178.548 176.094 0.222 0.000 1.049 265 V CA 2.485 64.956 62.300 0.285 0.000 1.024 265 V CB -0.725 31.171 31.823 0.121 0.000 0.648 265 V HN 0.682 nan 8.190 nan 0.000 0.447 266 D N 0.289 120.759 120.400 0.117 0.000 2.133 266 D HA -0.197 4.442 4.640 -0.000 0.000 0.195 266 D C 2.051 178.384 176.300 0.056 0.000 0.997 266 D CA 1.597 55.640 54.000 0.073 0.000 0.840 266 D CB -0.156 40.672 40.800 0.046 0.000 0.947 266 D HN 0.401 nan 8.370 nan 0.000 0.452 267 A N -0.959 121.869 122.820 0.014 0.000 2.015 267 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 267 A C 1.912 179.443 177.584 -0.088 0.000 1.163 267 A CA 0.798 52.786 52.037 -0.081 0.000 0.646 267 A CB -0.905 17.989 19.000 -0.177 0.000 0.806 267 A HN 0.326 nan 8.150 nan 0.000 0.448 268 F N 1.111 121.075 119.950 0.023 0.000 2.259 268 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 268 F C 2.656 178.465 175.800 0.014 0.000 1.088 268 F CA 1.464 59.480 58.000 0.026 0.000 1.358 268 F CB -0.257 38.762 39.000 0.032 0.000 1.040 268 F HN 0.302 nan 8.300 nan 0.000 0.505 269 S N -0.814 114.998 115.700 0.187 0.000 2.660 269 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 269 S C 1.138 175.775 174.600 0.061 0.000 0.966 269 S CA 0.380 58.641 58.200 0.102 0.000 0.940 269 S CB -0.504 62.737 63.200 0.069 0.000 0.773 269 S HN 0.413 nan 8.310 nan 0.000 0.535 270 K N 0.197 120.628 120.400 0.052 0.000 2.477 270 K HA 0.390 4.710 4.320 -0.000 0.000 0.208 270 K C -0.356 176.252 176.600 0.014 0.000 1.117 270 K CA -0.118 56.181 56.287 0.019 0.000 1.039 270 K CB 0.592 33.089 32.500 -0.005 0.000 0.937 270 K HN 0.337 nan 8.250 nan 0.000 0.570 271 L N 1.418 122.666 121.223 0.042 0.000 2.375 271 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 271 L C 0.124 177.027 176.870 0.055 0.000 1.058 271 L CA -0.637 54.228 54.840 0.041 0.000 0.803 271 L CB 1.220 43.322 42.059 0.072 0.000 1.212 271 L HN 0.026 nan 8.230 nan 0.000 0.451 272 E N 0.556 120.782 120.200 0.043 0.000 2.339 272 E HA 0.296 4.646 4.350 -0.000 0.000 0.262 272 E C -0.685 175.944 176.600 0.048 0.000 0.934 272 E CA -0.933 55.491 56.400 0.040 0.000 0.802 272 E CB 1.170 30.884 29.700 0.024 0.000 1.275 272 E HN 0.508 nan 8.360 nan 0.000 0.427 273 N N 0.960 119.684 118.700 0.041 0.000 2.714 273 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 273 N C -0.555 174.989 175.510 0.057 0.000 1.014 273 N CA 0.730 53.804 53.050 0.041 0.000 0.735 273 N CB -1.314 37.194 38.487 0.034 0.000 0.924 273 N HN 0.480 nan 8.380 nan 0.000 0.540 274 I N 0.226 120.838 120.570 0.070 0.000 2.578 274 I HA 0.029 4.198 4.170 -0.000 0.000 0.286 274 I C 1.641 177.801 176.117 0.072 0.000 1.126 274 I CA 0.463 61.820 61.300 0.096 0.000 1.380 274 I CB 0.550 38.621 38.000 0.120 0.000 1.408 274 I HN 0.205 nan 8.210 nan 0.000 0.532 275 G N 6.961 115.807 108.800 0.076 0.000 3.523 275 G HA2 0.222 4.182 3.960 -0.000 0.000 0.270 275 G HA3 0.222 4.182 3.960 -0.000 0.000 0.270 275 G C 0.117 175.050 174.900 0.056 0.000 1.134 275 G CA -0.336 44.797 45.100 0.054 0.000 0.825 275 G HN 0.437 nan 8.290 nan 0.000 0.534 276 L N 0.402 121.666 121.223 0.069 0.000 2.490 276 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 276 L C 1.262 178.153 176.870 0.034 0.000 1.201 276 L CA 0.594 55.471 54.840 0.062 0.000 0.869 276 L CB 0.946 43.040 42.059 0.060 0.000 1.123 276 L HN 0.278 nan 8.230 nan 0.000 0.484 277 Q N 1.628 121.454 119.800 0.044 0.000 2.471 277 Q HA 0.220 4.560 4.340 -0.000 0.000 0.241 277 Q C -0.398 175.655 176.000 0.087 0.000 0.886 277 Q CA 0.339 56.171 55.803 0.048 0.000 0.953 277 Q CB 0.669 29.448 28.738 0.068 0.000 1.108 277 Q HN 0.698 nan 8.270 nan 0.000 0.575 278 T N 1.590 116.201 114.554 0.095 0.000 2.847 278 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 278 T C -1.411 173.320 174.700 0.053 0.000 0.998 278 T CA -0.416 61.754 62.100 0.116 0.000 0.967 278 T CB 1.455 70.387 68.868 0.106 0.000 0.954 278 T HN -0.048 nan 8.240 nan 0.000 0.441 279 L N 4.484 125.730 121.223 0.039 0.000 2.324 279 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 279 L C -0.358 176.524 176.870 0.019 0.000 1.012 279 L CA -0.498 54.346 54.840 0.006 0.000 0.859 279 L CB 0.473 42.492 42.059 -0.065 0.000 1.224 279 L HN 0.478 nan 8.230 nan 0.000 0.429 280 R N 6.207 126.716 120.500 0.015 0.000 2.230 280 R HA 0.426 4.765 4.340 -0.000 0.000 0.337 280 R C -0.282 176.022 176.300 0.006 0.000 1.063 280 R CA -0.182 55.924 56.100 0.010 0.000 0.935 280 R CB 0.589 30.887 30.300 -0.002 0.000 1.121 280 R HN 0.662 nan 8.270 nan 0.000 0.486 281 L N 2.587 123.817 121.223 0.012 0.000 3.141 281 L HA 0.211 4.551 4.340 -0.000 0.000 0.267 281 L C 0.111 176.983 176.870 0.004 0.000 1.281 281 L CA -0.233 54.611 54.840 0.007 0.000 1.037 281 L CB 0.227 42.298 42.059 0.020 0.000 1.407 281 L HN 0.470 nan 8.230 nan 0.000 0.566 282 Q N 0.003 119.806 119.800 0.006 0.000 2.364 282 Q HA 0.081 4.420 4.340 -0.000 0.000 0.267 282 Q C -0.547 175.489 176.000 0.061 0.000 0.999 282 Q CA -0.221 55.560 55.803 -0.035 0.000 0.886 282 Q CB 0.283 29.050 28.738 0.049 0.000 1.243 282 Q HN 0.161 nan 8.270 nan 0.000 0.415 283 Y N 0.697 120.994 120.300 -0.006 0.000 3.001 283 Y HA -0.268 4.282 4.550 -0.000 0.000 0.199 283 Y C 0.183 176.081 175.900 -0.003 0.000 1.320 283 Y CA 0.236 58.331 58.100 -0.008 0.000 0.974 283 Y CB -1.591 36.863 38.460 -0.010 0.000 1.291 283 Y HN 0.676 nan 8.280 nan 0.000 0.465 284 N N 0.888 119.632 118.700 0.073 0.000 2.291 284 N HA 0.079 4.818 4.740 -0.000 0.000 0.244 284 N C 0.037 175.579 175.510 0.053 0.000 1.216 284 N CA 0.448 53.530 53.050 0.054 0.000 0.879 284 N CB 0.385 38.882 38.487 0.016 0.000 1.167 284 N HN 0.593 nan 8.380 nan 0.000 0.515 285 E N 0.439 120.674 120.200 0.058 0.000 2.440 285 E HA -0.210 4.140 4.350 -0.000 0.000 0.246 285 E C -0.293 176.341 176.600 0.056 0.000 1.165 285 E CA 0.491 56.923 56.400 0.053 0.000 0.726 285 E CB -1.599 28.132 29.700 0.052 0.000 1.271 285 E HN 0.494 nan 8.360 nan 0.000 0.397 286 I N 0.875 121.491 120.570 0.076 0.000 2.662 286 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 286 I C 1.195 177.407 176.117 0.159 0.000 1.046 286 I CA 0.138 61.497 61.300 0.097 0.000 1.361 286 I CB 0.661 38.728 38.000 0.111 0.000 1.429 286 I HN 0.072 nan 8.210 nan 0.000 0.558 287 E N 2.435 122.696 120.200 0.101 0.000 2.469 287 E HA 0.208 4.558 4.350 -0.000 0.000 0.246 287 E C 0.392 176.995 176.600 0.005 0.000 0.969 287 E CA -0.864 55.602 56.400 0.110 0.000 0.881 287 E CB 1.137 30.870 29.700 0.054 0.000 1.320 287 E HN 0.361 nan 8.360 nan 0.000 0.421 288 L N 1.246 122.466 121.223 -0.004 0.000 2.056 288 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 288 L C 1.372 178.154 176.870 -0.146 0.000 1.078 288 L CA 2.106 56.869 54.840 -0.128 0.000 0.749 288 L CB -0.465 41.574 42.059 -0.033 0.000 0.901 288 L HN 0.502 nan 8.230 nan 0.000 0.433 289 D N -0.235 120.117 120.400 -0.079 0.000 2.097 289 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 289 D C 2.216 178.468 176.300 -0.081 0.000 0.989 289 D CA 1.577 55.535 54.000 -0.070 0.000 0.827 289 D CB -0.233 40.543 40.800 -0.040 0.000 0.966 289 D HN 0.465 nan 8.370 nan 0.000 0.456 290 A N 0.112 122.887 122.820 -0.074 0.000 1.972 290 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 290 A C 2.351 179.872 177.584 -0.105 0.000 1.169 290 A CA 1.026 53.025 52.037 -0.063 0.000 0.635 290 A CB -0.526 18.452 19.000 -0.036 0.000 0.810 290 A HN 0.164 nan 8.150 nan 0.000 0.446 291 V N -0.334 119.465 119.914 -0.192 0.000 2.548 291 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 291 V C 2.555 178.512 176.094 -0.229 0.000 1.055 291 V CA 1.913 64.040 62.300 -0.288 0.000 1.065 291 V CB -0.749 30.691 31.823 -0.639 0.000 0.681 291 V HN 0.514 nan 8.190 nan 0.000 0.462 292 R N -0.126 120.260 120.500 -0.190 0.000 2.075 292 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 292 R C 2.430 178.667 176.300 -0.105 0.000 1.126 292 R CA 1.926 57.942 56.100 -0.140 0.000 0.963 292 R CB -0.645 29.590 30.300 -0.109 0.000 0.858 292 R HN 0.489 nan 8.270 nan 0.000 0.435 293 T N 1.737 116.241 114.554 -0.084 0.000 2.708 293 T HA -0.127 4.222 4.350 -0.000 0.000 0.266 293 T C 1.701 176.366 174.700 -0.058 0.000 1.037 293 T CA 1.010 63.077 62.100 -0.054 0.000 1.146 293 T CB -0.248 68.602 68.868 -0.030 0.000 0.865 293 T HN 0.071 nan 8.240 nan 0.000 0.435 294 L N 1.611 122.791 121.223 -0.072 0.000 2.079 294 L HA -0.056 4.283 4.340 -0.000 0.000 0.210 294 L C 2.303 179.112 176.870 -0.102 0.000 1.081 294 L CA 1.806 56.597 54.840 -0.081 0.000 0.752 294 L CB -0.600 41.403 42.059 -0.094 0.000 0.896 294 L HN -0.017 nan 8.230 nan 0.000 0.433 295 K N -0.811 119.517 120.400 -0.121 0.000 2.032 295 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 295 K C 1.886 178.413 176.600 -0.122 0.000 1.048 295 K CA 2.182 58.385 56.287 -0.141 0.000 0.927 295 K CB -0.516 31.896 32.500 -0.146 0.000 0.712 295 K HN 0.463 nan 8.250 nan 0.000 0.441 296 T N 0.950 115.448 114.554 -0.092 0.000 2.770 296 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 296 T C 2.032 176.697 174.700 -0.058 0.000 1.039 296 T CA 1.259 63.316 62.100 -0.071 0.000 1.142 296 T CB -0.217 68.619 68.868 -0.052 0.000 0.868 296 T HN -0.044 nan 8.240 nan 0.000 0.435 297 V N 1.633 121.518 119.914 -0.049 0.000 2.287 297 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 297 V C 2.408 178.471 176.094 -0.050 0.000 1.053 297 V CA 1.596 63.877 62.300 -0.031 0.000 1.027 297 V CB -0.657 31.156 31.823 -0.018 0.000 0.646 297 V HN 0.475 nan 8.190 nan 0.000 0.447 298 I N 0.161 120.683 120.570 -0.080 0.000 2.142 298 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 298 I C 2.430 178.505 176.117 -0.070 0.000 1.078 298 I CA 2.146 63.400 61.300 -0.077 0.000 1.343 298 I CB -0.523 37.422 38.000 -0.092 0.000 1.046 298 I HN 0.365 nan 8.210 nan 0.000 0.405 299 D N 0.830 121.170 120.400 -0.101 0.000 2.117 299 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 299 D C 1.965 178.232 176.300 -0.056 0.000 0.987 299 D CA 1.547 55.489 54.000 -0.096 0.000 0.829 299 D CB 0.095 40.827 40.800 -0.114 0.000 0.961 299 D HN 0.415 nan 8.370 nan 0.000 0.460 300 E N -1.076 119.098 120.200 -0.043 0.000 2.364 300 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 300 E C 1.192 177.786 176.600 -0.010 0.000 0.990 300 E CA 0.281 56.666 56.400 -0.025 0.000 0.886 300 E CB 0.505 30.192 29.700 -0.022 0.000 0.866 300 E HN 0.145 nan 8.360 nan 0.000 0.493 301 K N -0.102 120.294 120.400 -0.007 0.000 2.517 301 K HA 0.326 4.646 4.320 -0.000 0.000 0.210 301 K C 0.102 176.711 176.600 0.014 0.000 1.166 301 K CA -0.016 56.278 56.287 0.012 0.000 1.030 301 K CB 0.971 33.489 32.500 0.030 0.000 0.974 301 K HN -0.063 nan 8.250 nan 0.000 0.585 302 M N 2.204 121.802 119.600 -0.002 0.000 2.693 302 M HA 0.173 4.653 4.480 -0.000 0.000 0.224 302 M C -2.105 174.203 176.300 0.014 0.000 1.149 302 M CA -1.490 53.811 55.300 0.001 0.000 0.622 302 M CB 1.241 33.824 32.600 -0.028 0.000 1.443 302 M HN -0.171 nan 8.290 nan 0.000 0.431 303 P HA -0.093 nan 4.420 nan 0.000 0.223 303 P C 0.038 177.348 177.300 0.017 0.000 1.151 303 P CA 1.266 64.375 63.100 0.015 0.000 0.787 303 P CB 0.304 32.011 31.700 0.011 0.000 0.788 304 D N -0.393 120.016 120.400 0.015 0.000 2.388 304 D HA 0.126 4.765 4.640 -0.000 0.000 0.221 304 D C 0.473 176.771 176.300 -0.004 0.000 1.133 304 D CA -0.299 53.705 54.000 0.006 0.000 0.831 304 D CB 0.120 40.927 40.800 0.012 0.000 0.962 304 D HN 0.170 nan 8.370 nan 0.000 0.502 305 L N 0.875 122.103 121.223 0.007 0.000 2.380 305 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 305 L C 0.813 177.613 176.870 -0.118 0.000 1.138 305 L CA 0.184 55.019 54.840 -0.009 0.000 0.832 305 L CB 0.798 42.891 42.059 0.056 0.000 1.124 305 L HN -0.104 nan 8.230 nan 0.000 0.454 306 L N 3.969 125.054 121.223 -0.230 0.000 2.653 306 L HA 0.335 4.675 4.340 -0.000 0.000 0.230 306 L C -0.597 175.699 176.870 -0.957 0.000 1.055 306 L CA -0.066 54.417 54.840 -0.594 0.000 0.880 306 L CB 0.183 41.876 42.059 -0.610 0.000 1.195 306 L HN 0.365 nan 8.230 nan 0.000 0.492 307 F N 0.764 120.599 119.950 -0.192 0.000 2.539 307 F HA 0.570 5.097 4.527 -0.000 0.000 0.318 307 F C -0.646 175.080 175.800 -0.122 0.000 1.135 307 F CA -0.759 57.133 58.000 -0.180 0.000 0.915 307 F CB 2.079 41.012 39.000 -0.111 0.000 1.176 307 F HN -0.325 nan 8.300 nan 0.000 0.440 308 L N 3.392 124.647 121.223 0.052 0.000 2.376 308 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 308 L C -0.997 175.925 176.870 0.086 0.000 0.987 308 L CA -0.443 54.447 54.840 0.083 0.000 0.828 308 L CB 1.732 43.884 42.059 0.155 0.000 1.249 308 L HN 0.596 nan 8.230 nan 0.000 0.409 309 E N 6.035 126.275 120.200 0.067 0.000 2.129 309 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 309 E C -0.289 176.334 176.600 0.039 0.000 0.900 309 E CA -0.138 56.289 56.400 0.046 0.000 0.755 309 E CB 1.536 31.252 29.700 0.028 0.000 1.117 309 E HN 0.653 nan 8.360 nan 0.000 0.410 310 L N 2.217 123.465 121.223 0.042 0.000 3.410 310 L HA 0.209 4.549 4.340 -0.000 0.000 0.309 310 L C 0.296 177.112 176.870 -0.090 0.000 1.254 310 L CA -0.410 54.465 54.840 0.058 0.000 1.048 310 L CB 0.353 42.559 42.059 0.245 0.000 1.442 310 L HN 0.410 nan 8.230 nan 0.000 0.615 311 N N 1.363 119.963 118.700 -0.167 0.000 2.441 311 N HA 0.123 4.863 4.740 -0.000 0.000 0.251 311 N C 1.255 176.358 175.510 -0.678 0.000 1.242 311 N CA 1.714 54.574 53.050 -0.316 0.000 0.898 311 N CB 1.153 39.517 38.487 -0.204 0.000 1.100 311 N HN 0.334 nan 8.380 nan 0.000 0.443 312 G N 1.429 109.798 108.800 -0.718 0.000 2.159 312 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 312 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 312 G C 0.215 174.809 174.900 -0.510 0.000 0.977 312 G CA -0.019 44.505 45.100 -0.960 0.000 0.652 312 G HN 0.666 nan 8.290 nan 0.000 0.531 313 N N -0.406 118.050 118.700 -0.408 0.000 2.476 313 N HA 0.390 5.130 4.740 -0.000 0.000 0.287 313 N C 0.704 176.096 175.510 -0.197 0.000 1.262 313 N CA -0.544 52.385 53.050 -0.202 0.000 0.980 313 N CB 0.289 38.768 38.487 -0.015 0.000 1.163 313 N HN 0.206 nan 8.380 nan 0.000 0.592 314 R N 0.696 121.188 120.500 -0.013 0.000 4.609 314 R HA 0.197 4.537 4.340 -0.000 0.000 0.235 314 R C -0.770 175.604 176.300 0.122 0.000 1.836 314 R CA -0.026 56.087 56.100 0.022 0.000 1.564 314 R CB -0.882 29.453 30.300 0.058 0.000 1.382 314 R HN 0.376 nan 8.270 nan 0.000 0.776 315 F N -3.667 116.265 119.950 -0.030 0.000 2.693 315 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 315 F C -0.724 175.060 175.800 -0.026 0.000 1.129 315 F CA -1.349 56.636 58.000 -0.025 0.000 0.948 315 F CB 1.154 40.138 39.000 -0.027 0.000 1.315 315 F HN -0.232 nan 8.300 nan 0.000 0.447 316 S N 0.899 116.669 115.700 0.117 0.000 2.586 316 S HA 0.163 4.633 4.470 -0.000 0.000 0.274 316 S C 0.876 175.530 174.600 0.090 0.000 1.281 316 S CA -0.264 57.942 58.200 0.010 0.000 1.035 316 S CB 1.043 64.267 63.200 0.040 0.000 0.962 316 S HN 0.874 nan 8.310 nan 0.000 0.512 317 E N 2.447 122.639 120.200 -0.014 0.000 2.268 317 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 317 E C 1.053 177.699 176.600 0.076 0.000 0.995 317 E CA 1.201 57.626 56.400 0.041 0.000 0.836 317 E CB 0.045 29.735 29.700 -0.015 0.000 0.763 317 E HN 0.811 nan 8.360 nan 0.000 0.491 318 E N 0.592 120.826 120.200 0.057 0.000 2.299 318 E HA -0.043 4.306 4.350 -0.000 0.000 0.193 318 E C -0.017 176.617 176.600 0.057 0.000 0.998 318 E CA -0.020 56.408 56.400 0.046 0.000 0.851 318 E CB 0.019 29.736 29.700 0.028 0.000 0.795 318 E HN 0.173 nan 8.360 nan 0.000 0.492 319 D N 2.557 123.013 120.400 0.092 0.000 2.531 319 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 319 D C 0.721 177.045 176.300 0.039 0.000 1.144 319 D CA 0.337 54.381 54.000 0.074 0.000 0.869 319 D CB 0.560 41.429 40.800 0.115 0.000 1.160 319 D HN 0.021 nan 8.370 nan 0.000 0.484 320 D N 1.793 122.199 120.400 0.011 0.000 2.254 320 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 320 D C 1.938 178.222 176.300 -0.027 0.000 0.998 320 D CA 0.596 54.592 54.000 -0.008 0.000 0.885 320 D CB 0.044 40.835 40.800 -0.016 0.000 0.915 320 D HN 0.259 nan 8.370 nan 0.000 0.460 321 V N 0.728 120.614 119.914 -0.048 0.000 2.490 321 V HA -0.224 3.895 4.120 -0.000 0.000 0.250 321 V C 2.361 178.411 176.094 -0.075 0.000 1.061 321 V CA 1.267 63.514 62.300 -0.089 0.000 1.064 321 V CB -0.207 31.523 31.823 -0.155 0.000 0.670 321 V HN 0.025 nan 8.190 nan 0.000 0.461 322 V N 0.471 120.375 119.914 -0.016 0.000 2.332 322 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 322 V C 2.356 178.456 176.094 0.010 0.000 1.055 322 V CA 2.515 64.836 62.300 0.035 0.000 1.038 322 V CB -0.766 31.127 31.823 0.116 0.000 0.651 322 V HN 0.596 nan 8.190 nan 0.000 0.450 323 D N -0.562 119.836 120.400 -0.003 0.000 2.234 323 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 323 D C 2.218 178.489 176.300 -0.050 0.000 0.962 323 D CA 0.722 54.715 54.000 -0.013 0.000 0.855 323 D CB -0.043 40.752 40.800 -0.007 0.000 0.951 323 D HN 0.570 nan 8.370 nan 0.000 0.500 324 E N 0.365 120.523 120.200 -0.070 0.000 2.106 324 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 324 E C 2.245 178.741 176.600 -0.173 0.000 0.984 324 E CA 0.496 56.833 56.400 -0.105 0.000 0.806 324 E CB 0.108 29.747 29.700 -0.102 0.000 0.750 324 E HN 0.322 nan 8.360 nan 0.000 0.458 325 I N 0.812 121.269 120.570 -0.188 0.000 2.202 325 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 325 I C 2.486 178.349 176.117 -0.423 0.000 1.091 325 I CA 1.093 62.190 61.300 -0.338 0.000 1.368 325 I CB -0.299 37.586 38.000 -0.192 0.000 1.058 325 I HN 0.022 nan 8.210 nan 0.000 0.410 326 R N 0.697 121.120 120.500 -0.129 0.000 2.091 326 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 326 R C 2.246 178.517 176.300 -0.048 0.000 1.136 326 R CA 1.847 57.954 56.100 0.011 0.000 0.959 326 R CB -0.390 29.942 30.300 0.052 0.000 0.856 326 R HN 0.448 nan 8.270 nan 0.000 0.437 327 E N 0.650 120.792 120.200 -0.097 0.000 2.110 327 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 327 E C 1.769 178.296 176.600 -0.121 0.000 0.988 327 E CA 1.264 57.615 56.400 -0.083 0.000 0.804 327 E CB 0.148 29.801 29.700 -0.077 0.000 0.745 327 E HN 0.122 nan 8.360 nan 0.000 0.458 328 V N 0.560 120.323 119.914 -0.252 0.000 2.295 328 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 328 V C 2.069 178.060 176.094 -0.172 0.000 1.049 328 V CA 1.770 63.904 62.300 -0.276 0.000 1.024 328 V CB -0.673 30.876 31.823 -0.456 0.000 0.648 328 V HN 0.287 nan 8.190 nan 0.000 0.447 329 F N 0.820 120.741 119.950 -0.049 0.000 2.186 329 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 329 F C 2.696 178.467 175.800 -0.050 0.000 1.090 329 F CA 1.263 59.227 58.000 -0.059 0.000 1.307 329 F CB -1.389 37.570 39.000 -0.067 0.000 1.019 329 F HN 0.041 nan 8.300 nan 0.000 0.489 330 S N -0.681 115.091 115.700 0.120 0.000 2.382 330 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 330 S C 2.081 176.697 174.600 0.027 0.000 1.027 330 S CA 1.826 60.060 58.200 0.058 0.000 0.991 330 S CB -0.625 62.592 63.200 0.029 0.000 0.823 330 S HN 0.390 nan 8.310 nan 0.000 0.469 331 T N 1.568 116.126 114.554 0.006 0.000 2.942 331 T HA 0.088 4.438 4.350 -0.000 0.000 0.265 331 T C 1.803 176.506 174.700 0.004 0.000 1.062 331 T CA 0.662 62.758 62.100 -0.006 0.000 1.139 331 T CB -0.012 68.840 68.868 -0.027 0.000 0.883 331 T HN 0.318 nan 8.240 nan 0.000 0.468 332 R N 0.022 120.535 120.500 0.022 0.000 2.161 332 R HA 0.210 4.549 4.340 -0.000 0.000 0.213 332 R C 2.105 178.419 176.300 0.023 0.000 1.055 332 R CA 0.715 56.831 56.100 0.028 0.000 0.996 332 R CB 0.023 30.356 30.300 0.056 0.000 0.901 332 R HN 0.454 nan 8.270 nan 0.000 0.456 333 G N 1.076 109.894 108.800 0.030 0.000 2.253 333 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 333 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 333 G C 0.093 174.985 174.900 -0.013 0.000 0.998 333 G CA 0.203 45.308 45.100 0.008 0.000 0.621 333 G HN 0.287 nan 8.290 nan 0.000 0.524 334 R N -0.086 120.409 120.500 -0.009 0.000 2.670 334 R HA 0.629 4.969 4.340 -0.000 0.000 0.289 334 R C 0.346 176.579 176.300 -0.112 0.000 0.965 334 R CA 0.011 56.066 56.100 -0.075 0.000 0.899 334 R CB 1.996 32.256 30.300 -0.065 0.000 1.173 334 R HN 1.563 nan 8.270 nan 0.000 0.456 335 G N 1.541 110.130 108.800 -0.352 0.000 2.617 335 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 335 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 335 G C -1.277 172.997 174.900 -1.043 0.000 1.214 335 G CA -0.745 43.893 45.100 -0.770 0.000 0.796 335 G HN 0.759 nan 8.290 nan 0.000 0.654 336 E N -0.477 118.905 120.200 -1.362 0.000 2.388 336 E HA 0.649 4.999 4.350 -0.000 0.000 0.280 336 E C -1.448 174.838 176.600 -0.522 0.000 1.019 336 E CA -1.223 54.706 56.400 -0.785 0.000 0.806 336 E CB 1.990 31.472 29.700 -0.363 0.000 1.246 336 E HN 1.199 nan 8.360 nan 0.000 0.443 337 L N 1.889 123.056 121.223 -0.094 0.000 2.352 337 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 337 L C -0.683 176.222 176.870 0.058 0.000 1.034 337 L CA -0.216 54.678 54.840 0.091 0.000 0.806 337 L CB 1.340 43.540 42.059 0.235 0.000 1.244 337 L HN 0.754 nan 8.230 nan 0.000 0.447 338 D N 1.453 121.894 120.400 0.068 0.000 2.387 338 D HA 0.093 4.733 4.640 -0.000 0.000 0.251 338 D C -0.513 175.808 176.300 0.036 0.000 1.141 338 D CA -0.489 53.540 54.000 0.048 0.000 0.987 338 D CB 0.563 41.386 40.800 0.037 0.000 1.116 338 D HN 0.606 nan 8.370 nan 0.000 0.491 339 E N 0.193 120.404 120.200 0.020 0.000 2.299 339 E HA 0.088 4.438 4.350 -0.000 0.000 0.272 339 E C -0.141 176.448 176.600 -0.018 0.000 1.043 339 E CA -0.287 56.118 56.400 0.008 0.000 0.895 339 E CB 0.393 30.097 29.700 0.007 0.000 1.011 339 E HN 0.373 nan 8.360 nan 0.000 0.432 340 L N 5.412 126.618 121.223 -0.029 0.000 2.796 340 L HA 0.121 4.461 4.340 -0.000 0.000 0.235 340 L C 0.429 177.246 176.870 -0.087 0.000 1.344 340 L CA -0.289 54.499 54.840 -0.086 0.000 1.245 340 L CB -0.546 41.456 42.059 -0.095 0.000 1.556 340 L HN 0.493 nan 8.230 nan 0.000 0.423 341 D N -2.217 118.147 120.400 -0.060 0.000 2.339 341 D HA -0.082 4.558 4.640 -0.000 0.000 0.217 341 D C 0.589 176.866 176.300 -0.039 0.000 1.050 341 D CA 0.103 54.079 54.000 -0.040 0.000 0.856 341 D CB 0.273 41.064 40.800 -0.014 0.000 0.922 341 D HN 0.206 nan 8.370 nan 0.000 0.518 342 D N -0.139 120.221 120.400 -0.066 0.000 2.940 342 D HA 0.090 4.730 4.640 -0.000 0.000 0.366 342 D C -0.253 175.985 176.300 -0.103 0.000 1.446 342 D CA -0.480 53.501 54.000 -0.033 0.000 0.780 342 D CB 0.101 40.947 40.800 0.076 0.000 1.206 342 D HN -0.157 nan 8.370 nan 0.000 0.454 343 M N 0.401 119.900 119.600 -0.167 0.000 2.207 343 M HA 0.198 4.678 4.480 -0.000 0.000 0.311 343 M C 1.439 177.657 176.300 -0.136 0.000 1.127 343 M CA 0.416 55.571 55.300 -0.241 0.000 1.181 343 M CB 0.731 33.141 32.600 -0.318 0.000 1.409 343 M HN 0.240 nan 8.290 nan 0.000 0.461 344 E N 0.754 120.873 120.200 -0.135 0.000 2.192 344 E HA 0.264 4.614 4.350 -0.000 0.000 0.196 344 E C 0.273 176.846 176.600 -0.044 0.000 0.922 344 E CA 1.138 57.506 56.400 -0.054 0.000 0.924 344 E CB 0.815 30.504 29.700 -0.019 0.000 0.911 344 E HN 0.737 nan 8.360 nan 0.000 0.478 345 E N 0.000 120.171 120.200 -0.048 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 nan 56.400 nan 0.000 0.976 345 E CB 0.000 nan 29.700 nan 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440