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 1xil_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPXD XGALEPHINA QIMQLHHSKH HAAFVNNLNV TEEKXQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAXXLQXK NVRPDXLKAI WNVINWENVT ERXMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.510 176.600 -0.150 0.000 0.988 1 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 1 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 2 H N 0.844 119.911 119.070 -0.006 0.000 2.603 2 H HA 0.526 5.085 4.556 0.004 0.000 0.370 2 H C 0.194 175.486 175.328 -0.060 0.000 1.225 2 H CA 0.366 56.408 56.048 -0.010 0.000 1.410 2 H CB 1.605 31.336 29.762 -0.052 0.000 1.495 2 H HN 0.700 nan 8.280 nan 0.000 0.602 3 S N 1.084 116.839 115.700 0.092 0.000 2.651 3 S HA 0.319 4.792 4.470 0.005 0.000 0.279 3 S C -1.106 173.492 174.600 -0.003 0.000 1.148 3 S CA -1.081 57.122 58.200 0.006 0.000 0.837 3 S CB 1.786 65.002 63.200 0.026 0.000 1.138 3 S HN 0.351 nan 8.310 nan 0.000 0.478 4 L N 3.180 124.359 121.223 -0.074 0.000 2.283 4 L HA 0.528 4.871 4.340 0.005 0.000 0.287 4 L C -2.156 174.733 176.870 0.033 0.000 1.073 4 L CA -1.518 53.236 54.840 -0.143 0.000 0.822 4 L CB 0.159 42.057 42.059 -0.268 0.000 1.186 4 L HN 0.589 nan 8.230 nan 0.000 0.436 5 P HA 0.126 nan 4.420 nan 0.000 0.271 5 P C -0.955 176.516 177.300 0.285 0.000 1.216 5 P CA -0.317 62.924 63.100 0.235 0.000 0.776 5 P CB 0.659 32.555 31.700 0.327 0.000 0.881 6 D N 1.247 121.745 120.400 0.163 0.000 2.382 6 D HA 0.158 4.801 4.640 0.005 0.000 0.240 6 D C 0.639 176.906 176.300 -0.055 0.000 1.146 6 D CA -0.029 54.019 54.000 0.079 0.000 0.897 6 D CB 0.369 41.187 40.800 0.029 0.000 1.197 6 D HN 0.239 nan 8.370 nan 0.000 0.432 7 L N 2.426 123.444 121.223 -0.342 0.000 2.467 7 L HA 0.214 4.557 4.340 0.005 0.000 0.270 7 L C -1.383 175.399 176.870 -0.146 0.000 1.205 7 L CA -1.436 53.192 54.840 -0.352 0.000 0.828 7 L CB -0.291 41.422 42.059 -0.577 0.000 1.101 7 L HN 0.282 nan 8.230 nan 0.000 0.479 13 A N 0.233 123.038 122.820 -0.024 0.000 2.208 13 A HA 0.486 4.809 4.320 0.005 0.000 0.209 13 A C 1.719 179.311 177.584 0.012 0.000 1.161 13 A CA 0.669 52.699 52.037 -0.011 0.000 0.782 13 A CB -0.204 18.782 19.000 -0.024 0.000 0.816 13 A HN 0.391 nan 8.150 nan 0.000 0.477 14 L N -0.120 121.115 121.223 0.020 0.000 2.728 14 L HA 0.162 4.505 4.340 0.005 0.000 0.238 14 L C -0.039 176.873 176.870 0.070 0.000 1.143 14 L CA -0.283 54.598 54.840 0.067 0.000 0.937 14 L CB -0.055 42.039 42.059 0.059 0.000 1.225 14 L HN 0.270 nan 8.230 nan 0.000 0.507 15 E N 2.379 122.581 120.200 0.005 0.000 2.398 15 E HA 0.056 4.409 4.350 0.005 0.000 0.263 15 E C -1.531 174.973 176.600 -0.160 0.000 1.046 15 E CA -1.100 55.261 56.400 -0.065 0.000 0.908 15 E CB 0.910 30.580 29.700 -0.049 0.000 0.963 15 E HN 0.023 nan 8.360 nan 0.000 0.431 16 P HA 0.064 nan 4.420 nan 0.000 0.261 16 P C 0.486 177.610 177.300 -0.294 0.000 1.352 16 P CA 0.397 63.314 63.100 -0.305 0.000 0.891 16 P CB 0.287 31.811 31.700 -0.294 0.000 1.383 17 H N 0.331 119.417 119.070 0.028 0.000 2.403 17 H HA 0.204 4.761 4.556 0.003 0.000 0.298 17 H C 0.913 176.258 175.328 0.028 0.000 1.059 17 H CA 0.823 56.889 56.048 0.030 0.000 1.363 17 H CB 0.461 30.242 29.762 0.031 0.000 1.410 17 H HN 0.211 nan 8.280 nan 0.000 0.528 18 I N 3.012 123.659 120.570 0.128 0.000 2.468 18 I HA 0.053 4.226 4.170 0.005 0.000 0.284 18 I C -0.344 175.812 176.117 0.064 0.000 1.038 18 I CA -1.009 60.350 61.300 0.098 0.000 1.083 18 I CB 1.651 39.724 38.000 0.121 0.000 1.223 18 I HN 0.094 nan 8.210 nan 0.000 0.443 19 N N 5.143 123.873 118.700 0.051 0.000 2.354 19 N HA 0.250 4.993 4.740 0.005 0.000 0.246 19 N C 0.971 176.504 175.510 0.038 0.000 1.285 19 N CA -0.070 52.998 53.050 0.030 0.000 0.925 19 N CB 0.878 39.378 38.487 0.021 0.000 1.174 19 N HN 0.612 nan 8.380 nan 0.000 0.478 20 A N -0.115 122.717 122.820 0.020 0.000 1.933 20 A HA -0.250 4.073 4.320 0.005 0.000 0.218 20 A C 2.085 179.687 177.584 0.030 0.000 1.175 20 A CA 1.788 53.834 52.037 0.015 0.000 0.628 20 A CB -1.125 17.876 19.000 0.001 0.000 0.814 20 A HN 0.880 nan 8.150 nan 0.000 0.444 21 Q N -0.308 119.513 119.800 0.036 0.000 2.061 21 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 21 Q C 1.972 178.018 176.000 0.077 0.000 0.984 21 Q CA 1.952 57.783 55.803 0.046 0.000 0.846 21 Q CB -0.271 28.490 28.738 0.039 0.000 0.902 21 Q HN 0.731 nan 8.270 nan 0.000 0.421 22 I N 0.186 120.811 120.570 0.091 0.000 2.179 22 I HA -0.301 3.872 4.170 0.005 0.000 0.242 22 I C 2.328 178.568 176.117 0.205 0.000 1.088 22 I CA 0.801 62.184 61.300 0.139 0.000 1.357 22 I CB -0.303 37.777 38.000 0.134 0.000 1.051 22 I HN 0.350 nan 8.210 nan 0.000 0.409 23 M N 0.037 119.731 119.600 0.156 0.000 2.108 23 M HA -0.265 4.218 4.480 0.005 0.000 0.261 23 M C 2.294 178.639 176.300 0.075 0.000 1.066 23 M CA 1.767 57.136 55.300 0.115 0.000 1.107 23 M CB -1.348 31.251 32.600 -0.003 0.000 1.356 23 M HN 0.345 nan 8.290 nan 0.000 0.406 24 Q N 0.439 120.279 119.800 0.065 0.000 2.016 24 Q HA -0.112 4.231 4.340 0.005 0.000 0.200 24 Q C 2.177 178.239 176.000 0.103 0.000 0.978 24 Q CA 1.265 57.103 55.803 0.059 0.000 0.833 24 Q CB -0.019 28.739 28.738 0.034 0.000 0.895 24 Q HN 0.474 nan 8.270 nan 0.000 0.427 25 L N -0.494 120.806 121.223 0.128 0.000 2.017 25 L HA -0.240 4.103 4.340 0.005 0.000 0.208 25 L C 2.568 179.614 176.870 0.292 0.000 1.073 25 L CA 1.750 56.679 54.840 0.148 0.000 0.745 25 L CB -0.652 41.500 42.059 0.155 0.000 0.894 25 L HN 0.471 nan 8.230 nan 0.000 0.432 26 H N -1.554 117.667 119.070 0.251 0.000 2.321 26 H HA -0.231 4.328 4.556 0.005 0.000 0.300 26 H C 2.437 178.017 175.328 0.420 0.000 1.087 26 H CA 1.710 57.976 56.048 0.365 0.000 1.319 26 H CB 0.217 30.275 29.762 0.493 0.000 1.379 26 H HN 0.365 nan 8.280 nan 0.000 0.501 27 H N -0.365 118.817 119.070 0.188 0.000 2.317 27 H HA -0.082 4.478 4.556 0.006 0.000 0.304 27 H C 2.376 177.739 175.328 0.058 0.000 1.067 27 H CA 1.639 57.703 56.048 0.027 0.000 1.352 27 H CB 0.148 29.666 29.762 -0.406 0.000 1.398 27 H HN 0.435 nan 8.280 nan 0.000 0.510 28 S N -0.389 115.282 115.700 -0.048 0.000 2.501 28 S HA 0.065 4.538 4.470 0.005 0.000 0.220 28 S C 1.569 176.084 174.600 -0.142 0.000 0.997 28 S CA 0.009 58.114 58.200 -0.159 0.000 0.919 28 S CB 0.358 63.526 63.200 -0.053 0.000 0.778 28 S HN 0.220 nan 8.310 nan 0.000 0.523 29 K N 0.857 121.190 120.400 -0.112 0.000 2.267 29 K HA 0.283 4.606 4.320 0.005 0.000 0.213 29 K C 2.002 178.408 176.600 -0.324 0.000 1.060 29 K CA 0.765 56.916 56.287 -0.225 0.000 0.935 29 K CB -0.998 31.333 32.500 -0.282 0.000 1.096 29 K HN 0.398 nan 8.250 nan 0.000 0.468 30 H N 0.439 119.381 119.070 -0.215 0.000 2.299 30 H HA -0.072 4.487 4.556 0.004 0.000 0.302 30 H C 2.163 177.174 175.328 -0.529 0.000 1.078 30 H CA 1.626 57.402 56.048 -0.454 0.000 1.323 30 H CB -0.110 29.389 29.762 -0.438 0.000 1.381 30 H HN 0.418 nan 8.280 nan 0.000 0.498 31 H N 0.351 119.338 119.070 -0.138 0.000 2.395 31 H HA -0.017 4.541 4.556 0.004 0.000 0.299 31 H C 2.274 177.558 175.328 -0.073 0.000 1.070 31 H CA 0.677 56.723 56.048 -0.003 0.000 1.356 31 H CB 0.318 30.232 29.762 0.253 0.000 1.401 31 H HN 0.321 nan 8.280 nan 0.000 0.524 32 A N 1.099 123.846 122.820 -0.122 0.000 1.917 32 A HA -0.214 4.109 4.320 0.005 0.000 0.219 32 A C 2.538 180.028 177.584 -0.157 0.000 1.182 32 A CA 1.703 53.620 52.037 -0.200 0.000 0.633 32 A CB -1.064 17.808 19.000 -0.212 0.000 0.819 32 A HN 0.597 nan 8.150 nan 0.000 0.448 33 A N -1.240 121.447 122.820 -0.221 0.000 1.930 33 A HA 0.050 4.373 4.320 0.005 0.000 0.217 33 A C 2.012 179.523 177.584 -0.121 0.000 1.175 33 A CA 1.227 53.136 52.037 -0.213 0.000 0.627 33 A CB -0.754 18.057 19.000 -0.315 0.000 0.815 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 F N -0.110 119.819 119.950 -0.034 0.000 2.095 34 F HA -0.218 4.311 4.527 0.004 0.000 0.298 34 F C 2.442 178.205 175.800 -0.062 0.000 1.104 34 F CA 1.255 59.233 58.000 -0.037 0.000 1.232 34 F CB -0.402 38.588 39.000 -0.017 0.000 0.987 34 F HN 0.045 nan 8.300 nan 0.000 0.475 35 V N 0.287 120.242 119.914 0.068 0.000 2.295 35 V HA -0.309 3.814 4.120 0.005 0.000 0.246 35 V C 2.008 178.061 176.094 -0.068 0.000 1.049 35 V CA 1.963 64.174 62.300 -0.150 0.000 1.024 35 V CB -0.700 30.956 31.823 -0.279 0.000 0.648 35 V HN 0.329 nan 8.190 nan 0.000 0.447 36 N N 0.991 119.662 118.700 -0.048 0.000 2.069 36 N HA -0.160 4.583 4.740 0.005 0.000 0.191 36 N C 1.652 177.170 175.510 0.014 0.000 1.031 36 N CA 1.678 54.714 53.050 -0.024 0.000 0.852 36 N CB -0.653 37.810 38.487 -0.040 0.000 1.018 36 N HN 0.478 nan 8.380 nan 0.000 0.423 37 N N 0.806 119.531 118.700 0.041 0.000 2.244 37 N HA -0.087 4.656 4.740 0.005 0.000 0.183 37 N C 1.779 177.340 175.510 0.084 0.000 1.016 37 N CA 0.241 53.338 53.050 0.079 0.000 0.866 37 N CB -0.416 38.151 38.487 0.133 0.000 0.980 37 N HN 0.184 nan 8.380 nan 0.000 0.430 38 L N 1.824 123.088 121.223 0.068 0.000 2.017 38 L HA -0.070 4.273 4.340 0.005 0.000 0.208 38 L C 1.619 178.534 176.870 0.075 0.000 1.073 38 L CA 1.700 56.566 54.840 0.044 0.000 0.745 38 L CB -0.921 41.108 42.059 -0.049 0.000 0.894 38 L HN 0.040 nan 8.230 nan 0.000 0.432 39 N N -0.358 118.390 118.700 0.079 0.000 2.069 39 N HA -0.168 4.574 4.740 0.005 0.000 0.191 39 N C 1.937 177.488 175.510 0.069 0.000 1.031 39 N CA 1.821 54.930 53.050 0.098 0.000 0.852 39 N CB -0.610 37.915 38.487 0.063 0.000 1.018 39 N HN 0.289 nan 8.380 nan 0.000 0.423 40 V N 1.276 121.222 119.914 0.052 0.000 2.252 40 V HA -0.267 3.856 4.120 0.005 0.000 0.249 40 V C 2.267 178.393 176.094 0.053 0.000 1.056 40 V CA 2.084 64.411 62.300 0.045 0.000 1.022 40 V CB -1.060 30.788 31.823 0.042 0.000 0.641 40 V HN 0.381 nan 8.190 nan 0.000 0.445 41 T N -0.750 113.842 114.554 0.064 0.000 2.746 41 T HA -0.194 4.159 4.350 0.005 0.000 0.267 41 T C 1.811 176.549 174.700 0.064 0.000 1.039 41 T CA 1.605 63.745 62.100 0.066 0.000 1.142 41 T CB -0.262 68.653 68.868 0.079 0.000 0.866 41 T HN 0.585 nan 8.240 nan 0.000 0.444 42 E N 0.888 121.134 120.200 0.076 0.000 2.110 42 E HA -0.146 4.207 4.350 0.005 0.000 0.193 42 E C 2.348 178.983 176.600 0.058 0.000 0.988 42 E CA 0.996 57.443 56.400 0.079 0.000 0.804 42 E CB -0.076 29.696 29.700 0.121 0.000 0.745 42 E HN 0.633 nan 8.360 nan 0.000 0.458 43 E N 1.005 121.235 120.200 0.051 0.000 2.106 43 E HA -0.084 4.269 4.350 0.005 0.000 0.192 43 E C 1.013 177.632 176.600 0.032 0.000 0.984 43 E CA 0.539 56.960 56.400 0.036 0.000 0.806 43 E CB 0.058 29.776 29.700 0.029 0.000 0.750 43 E HN 0.058 nan 8.360 nan 0.000 0.458 47 E N 0.636 120.848 120.200 0.019 0.000 2.077 47 E HA -0.070 4.283 4.350 0.005 0.000 0.193 47 E C 1.678 178.288 176.600 0.016 0.000 0.989 47 E CA 1.246 57.655 56.400 0.016 0.000 0.800 47 E CB -0.052 29.658 29.700 0.016 0.000 0.746 47 E HN 0.460 nan 8.360 nan 0.000 0.452 48 A N 1.329 124.160 122.820 0.018 0.000 1.898 48 A HA -0.155 4.168 4.320 0.005 0.000 0.216 48 A C 2.161 179.755 177.584 0.016 0.000 1.181 48 A CA 0.909 52.957 52.037 0.017 0.000 0.620 48 A CB -0.508 18.504 19.000 0.020 0.000 0.819 48 A HN 0.178 nan 8.150 nan 0.000 0.442 49 L N -0.041 121.192 121.223 0.017 0.000 2.012 49 L HA -0.112 4.231 4.340 0.005 0.000 0.210 49 L C 2.753 179.631 176.870 0.013 0.000 1.073 49 L CA 2.234 57.083 54.840 0.016 0.000 0.748 49 L CB -1.044 41.026 42.059 0.017 0.000 0.891 49 L HN 0.372 nan 8.230 nan 0.000 0.431 50 A N -1.286 121.541 122.820 0.012 0.000 2.024 50 A HA -0.227 4.096 4.320 0.005 0.000 0.220 50 A C 2.283 179.873 177.584 0.009 0.000 1.164 50 A CA 1.851 53.894 52.037 0.010 0.000 0.643 50 A CB -0.453 18.552 19.000 0.010 0.000 0.806 50 A HN 0.501 nan 8.150 nan 0.000 0.451 51 K N -1.684 118.722 120.400 0.010 0.000 2.393 51 K HA 0.225 4.548 4.320 0.005 0.000 0.193 51 K C 0.975 177.580 176.600 0.009 0.000 1.026 51 K CA 0.442 56.735 56.287 0.009 0.000 1.064 51 K CB 0.041 32.546 32.500 0.010 0.000 0.833 51 K HN 0.590 nan 8.250 nan 0.000 0.521 52 G N 2.721 111.527 108.800 0.010 0.000 2.249 52 G HA2 -0.258 3.705 3.960 0.005 0.000 0.273 52 G HA3 -0.258 3.705 3.960 0.005 0.000 0.273 52 G C -0.446 174.459 174.900 0.010 0.000 1.036 52 G CA 0.439 45.544 45.100 0.010 0.000 0.824 52 G HN 0.358 nan 8.290 nan 0.000 0.504 53 D N 0.221 120.628 120.400 0.011 0.000 2.435 53 D HA 0.376 5.019 4.640 0.005 0.000 0.230 53 D C 1.607 177.915 176.300 0.013 0.000 1.215 53 D CA -0.084 53.923 54.000 0.012 0.000 0.947 53 D CB 0.805 41.613 40.800 0.012 0.000 1.048 53 D HN 0.054 nan 8.370 nan 0.000 0.512 54 V N 3.153 123.074 119.914 0.012 0.000 2.453 54 V HA -0.162 3.961 4.120 0.005 0.000 0.247 54 V C 2.479 178.581 176.094 0.014 0.000 1.048 54 V CA 1.368 63.676 62.300 0.013 0.000 1.049 54 V CB -0.547 31.283 31.823 0.011 0.000 0.672 54 V HN 0.504 nan 8.190 nan 0.000 0.457 55 T N 0.745 115.306 114.554 0.013 0.000 2.746 55 T HA -0.172 4.181 4.350 0.005 0.000 0.267 55 T C 2.083 176.793 174.700 0.016 0.000 1.039 55 T CA 1.786 63.894 62.100 0.013 0.000 1.142 55 T CB -0.363 68.512 68.868 0.012 0.000 0.866 55 T HN 0.571 nan 8.240 nan 0.000 0.444 56 A N 1.123 123.953 122.820 0.016 0.000 1.930 56 A HA -0.135 4.187 4.320 0.005 0.000 0.217 56 A C 2.260 179.858 177.584 0.022 0.000 1.175 56 A CA 1.428 53.476 52.037 0.019 0.000 0.627 56 A CB -0.594 18.417 19.000 0.018 0.000 0.815 56 A HN 0.545 nan 8.150 nan 0.000 0.443 57 Q N -0.540 119.272 119.800 0.021 0.000 2.061 57 Q HA -0.158 4.185 4.340 0.005 0.000 0.204 57 Q C 2.005 178.020 176.000 0.025 0.000 0.984 57 Q CA 1.758 57.575 55.803 0.024 0.000 0.846 57 Q CB -0.339 28.411 28.738 0.021 0.000 0.902 57 Q HN 0.743 nan 8.270 nan 0.000 0.421 58 I N 0.346 120.929 120.570 0.022 0.000 2.315 58 I HA -0.221 3.952 4.170 0.005 0.000 0.248 58 I C 2.306 178.439 176.117 0.026 0.000 1.117 58 I CA 0.793 62.107 61.300 0.023 0.000 1.404 58 I CB -0.279 37.732 38.000 0.019 0.000 1.071 58 I HN 0.145 nan 8.210 nan 0.000 0.419 59 A N 0.493 123.328 122.820 0.025 0.000 2.019 59 A HA -0.096 4.227 4.320 0.005 0.000 0.219 59 A C 2.187 179.791 177.584 0.034 0.000 1.164 59 A CA 1.224 53.276 52.037 0.026 0.000 0.644 59 A CB -0.651 18.363 19.000 0.023 0.000 0.805 59 A HN 0.423 nan 8.150 nan 0.000 0.449 60 L N -0.944 120.301 121.223 0.037 0.000 2.492 60 L HA -0.091 4.252 4.340 0.005 0.000 0.223 60 L C 2.547 179.450 176.870 0.055 0.000 1.132 60 L CA 0.363 55.231 54.840 0.046 0.000 0.850 60 L CB -0.301 41.785 42.059 0.044 0.000 0.966 60 L HN 0.467 nan 8.230 nan 0.000 0.454 61 Q N 0.245 120.074 119.800 0.049 0.000 2.084 61 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 61 Q C -0.397 175.647 176.000 0.072 0.000 0.978 61 Q CA 1.533 57.369 55.803 0.054 0.000 0.844 61 Q CB -0.943 27.820 28.738 0.042 0.000 0.898 61 Q HN 0.425 nan 8.270 nan 0.000 0.426 62 P HA -0.169 nan 4.420 nan 0.000 0.215 62 P C 0.829 178.217 177.300 0.147 0.000 1.153 62 P CA 1.854 65.009 63.100 0.093 0.000 0.853 62 P CB -0.080 31.653 31.700 0.056 0.000 0.788 63 A N -0.363 122.538 122.820 0.134 0.000 1.930 63 A HA -0.136 4.187 4.320 0.005 0.000 0.217 63 A C 2.138 179.833 177.584 0.186 0.000 1.175 63 A CA 1.102 53.251 52.037 0.186 0.000 0.627 63 A CB -1.568 17.514 19.000 0.136 0.000 0.815 63 A HN 0.128 nan 8.150 nan 0.000 0.443 64 L N -0.208 121.089 121.223 0.124 0.000 2.056 64 L HA -0.106 4.236 4.340 0.005 0.000 0.207 64 L C 2.269 179.189 176.870 0.083 0.000 1.078 64 L CA 2.541 57.435 54.840 0.090 0.000 0.749 64 L CB -0.793 41.304 42.059 0.064 0.000 0.901 64 L HN 0.543 nan 8.230 nan 0.000 0.433 65 K N -0.922 119.541 120.400 0.104 0.000 2.057 65 K HA -0.249 4.073 4.320 0.005 0.000 0.206 65 K C 2.209 178.878 176.600 0.116 0.000 1.050 65 K CA 1.600 57.940 56.287 0.088 0.000 0.935 65 K CB -0.342 32.218 32.500 0.099 0.000 0.715 65 K HN 0.240 nan 8.250 nan 0.000 0.439 66 F N 1.659 121.639 119.950 0.050 0.000 2.113 66 F HA -0.162 4.368 4.527 0.005 0.000 0.297 66 F C 1.869 177.665 175.800 -0.008 0.000 1.103 66 F CA 1.491 59.536 58.000 0.074 0.000 1.248 66 F CB -0.067 39.032 39.000 0.165 0.000 0.999 66 F HN 0.109 nan 8.300 nan 0.000 0.475 67 N N 0.384 119.111 118.700 0.045 0.000 2.207 67 N HA -0.058 4.685 4.740 0.005 0.000 0.182 67 N C 2.077 177.521 175.510 -0.111 0.000 1.020 67 N CA 1.188 54.237 53.050 -0.001 0.000 0.858 67 N CB -0.973 37.642 38.487 0.213 0.000 0.991 67 N HN 0.443 nan 8.380 nan 0.000 0.427 68 G N 0.849 109.611 108.800 -0.064 0.000 2.459 68 G HA2 -0.207 3.756 3.960 0.005 0.000 0.217 68 G HA3 -0.207 3.756 3.960 0.005 0.000 0.217 68 G C 1.588 176.389 174.900 -0.165 0.000 1.183 68 G CA 1.215 46.260 45.100 -0.091 0.000 0.776 68 G HN 0.401 nan 8.290 nan 0.000 0.552 69 G N 0.768 109.445 108.800 -0.205 0.000 2.418 69 G HA2 0.043 4.006 3.960 0.005 0.000 0.217 69 G HA3 0.043 4.006 3.960 0.005 0.000 0.217 69 G C 1.800 176.425 174.900 -0.458 0.000 1.158 69 G CA 1.392 46.323 45.100 -0.282 0.000 0.771 69 G HN 0.627 nan 8.290 nan 0.000 0.545 70 G N -0.134 108.200 108.800 -0.775 0.000 2.442 70 G HA2 -0.277 3.686 3.960 0.005 0.000 0.219 70 G HA3 -0.277 3.686 3.960 0.005 0.000 0.219 70 G C 1.622 176.194 174.900 -0.547 0.000 1.141 70 G CA 1.416 45.770 45.100 -1.243 0.000 0.763 70 G HN 0.533 nan 8.290 nan 0.000 0.554 71 H N 0.851 119.688 119.070 -0.388 0.000 2.321 71 H HA 0.063 4.622 4.556 0.005 0.000 0.300 71 H C 2.519 177.759 175.328 -0.146 0.000 1.087 71 H CA 1.449 57.456 56.048 -0.068 0.000 1.319 71 H CB -0.314 29.452 29.762 0.007 0.000 1.379 71 H HN 0.342 nan 8.280 nan 0.000 0.501 72 I N 0.240 120.621 120.570 -0.315 0.000 2.142 72 I HA -0.315 3.858 4.170 0.005 0.000 0.240 72 I C 2.122 177.998 176.117 -0.400 0.000 1.078 72 I CA 1.413 62.491 61.300 -0.370 0.000 1.343 72 I CB -0.319 37.490 38.000 -0.319 0.000 1.046 72 I HN 0.300 nan 8.210 nan 0.000 0.405 73 N N 0.194 118.588 118.700 -0.510 0.000 2.084 73 N HA -0.194 4.549 4.740 0.005 0.000 0.190 73 N C 1.873 176.919 175.510 -0.772 0.000 1.030 73 N CA 1.648 54.234 53.050 -0.774 0.000 0.849 73 N CB -0.731 36.949 38.487 -1.344 0.000 1.012 73 N HN 0.464 nan 8.380 nan 0.000 0.423 74 H N 0.224 118.916 119.070 -0.630 0.000 2.357 74 H HA 0.127 4.686 4.556 0.004 0.000 0.301 74 H C 2.215 177.044 175.328 -0.832 0.000 1.082 74 H CA 1.452 57.032 56.048 -0.781 0.000 1.342 74 H CB -0.165 29.084 29.762 -0.854 0.000 1.389 74 H HN 0.099 nan 8.280 nan 0.000 0.511 75 S N 0.073 115.581 115.700 -0.319 0.000 2.365 75 S HA -0.160 4.312 4.470 0.005 0.000 0.225 75 S C 2.205 176.751 174.600 -0.089 0.000 1.039 75 S CA 1.392 59.576 58.200 -0.026 0.000 1.033 75 S CB -0.259 62.903 63.200 -0.063 0.000 0.887 75 S HN 0.291 nan 8.310 nan 0.000 0.447 76 I N 0.123 120.602 120.570 -0.151 0.000 2.202 76 I HA -0.161 4.012 4.170 0.005 0.000 0.242 76 I C 2.132 178.238 176.117 -0.018 0.000 1.091 76 I CA 1.088 62.361 61.300 -0.045 0.000 1.368 76 I CB -0.340 37.668 38.000 0.014 0.000 1.058 76 I HN 0.207 nan 8.210 nan 0.000 0.410 77 F N 1.192 120.943 119.950 -0.332 0.000 2.095 77 F HA -0.243 4.288 4.527 0.007 0.000 0.298 77 F C 2.086 177.779 175.800 -0.178 0.000 1.104 77 F CA 1.423 59.232 58.000 -0.319 0.000 1.232 77 F CB -0.758 37.959 39.000 -0.472 0.000 0.987 77 F HN 0.065 nan 8.300 nan 0.000 0.475 78 W N 0.038 121.345 121.300 0.011 0.000 2.363 78 W HA -0.196 4.467 4.660 0.005 0.000 0.296 78 W C 2.616 179.068 176.519 -0.113 0.000 1.212 78 W CA 1.170 58.450 57.345 -0.109 0.000 1.260 78 W CB -1.322 28.138 29.460 0.000 0.000 1.131 78 W HN 0.092 nan 8.180 nan 0.000 0.530 79 T N -2.692 111.937 114.554 0.124 0.000 2.995 79 T HA -0.078 4.275 4.350 0.005 0.000 0.269 79 T C 1.161 175.855 174.700 -0.010 0.000 1.091 79 T CA 1.237 63.374 62.100 0.062 0.000 1.128 79 T CB -0.694 68.209 68.868 0.059 0.000 0.891 79 T HN 0.281 nan 8.240 nan 0.000 0.492 80 N N 0.342 119.007 118.700 -0.060 0.000 2.467 80 N HA 0.241 4.984 4.740 0.005 0.000 0.184 80 N C -0.271 175.107 175.510 -0.220 0.000 1.106 80 N CA 0.029 53.002 53.050 -0.127 0.000 0.892 80 N CB 0.037 38.469 38.487 -0.092 0.000 0.969 80 N HN 0.421 nan 8.380 nan 0.000 0.454 81 L N -0.372 120.727 121.223 -0.207 0.000 2.342 81 L HA 0.567 4.910 4.340 0.005 0.000 0.271 81 L C -0.341 176.471 176.870 -0.097 0.000 1.008 81 L CA -0.654 54.065 54.840 -0.202 0.000 0.818 81 L CB 2.039 43.934 42.059 -0.274 0.000 1.296 81 L HN -0.221 nan 8.230 nan 0.000 0.427 82 S N 0.943 116.599 115.700 -0.073 0.000 2.556 82 S HA 0.407 4.880 4.470 0.005 0.000 0.280 82 S C -2.341 172.255 174.600 -0.007 0.000 1.141 82 S CA -0.744 57.438 58.200 -0.031 0.000 0.883 82 S CB 1.988 65.177 63.200 -0.019 0.000 1.103 82 S HN 0.427 nan 8.310 nan 0.000 0.453 83 P HA -0.014 nan 4.420 nan 0.000 0.222 83 P C 0.420 177.743 177.300 0.040 0.000 1.147 83 P CA 0.996 64.113 63.100 0.028 0.000 0.790 83 P CB -0.047 31.663 31.700 0.018 0.000 0.780 84 N N -0.318 118.400 118.700 0.031 0.000 2.336 84 N HA 0.067 4.810 4.740 0.005 0.000 0.189 84 N C 1.314 176.856 175.510 0.053 0.000 1.113 84 N CA 0.315 53.389 53.050 0.040 0.000 0.858 84 N CB -0.233 38.273 38.487 0.033 0.000 0.970 84 N HN 0.149 nan 8.380 nan 0.000 0.471 85 G N -0.753 108.073 108.800 0.044 0.000 2.508 85 G HA2 0.520 4.483 3.960 0.005 0.000 0.278 85 G HA3 0.520 4.483 3.960 0.005 0.000 0.278 85 G C 0.503 175.465 174.900 0.102 0.000 1.389 85 G CA 0.214 45.346 45.100 0.053 0.000 1.050 85 G HN 0.376 nan 8.290 nan 0.000 0.522 86 G N -2.604 106.292 108.800 0.161 0.000 2.660 86 G HA2 0.487 4.450 3.960 0.005 0.000 0.247 86 G HA3 0.487 4.450 3.960 0.005 0.000 0.247 86 G C 0.914 176.023 174.900 0.348 0.000 1.328 86 G CA 0.447 45.692 45.100 0.241 0.000 0.884 86 G HN 2.767 nan 8.290 nan 0.000 0.531 87 G N -0.848 108.113 108.800 0.268 0.000 2.547 87 G HA2 0.094 4.057 3.960 0.005 0.000 0.271 87 G HA3 0.094 4.057 3.960 0.005 0.000 0.271 87 G C -0.050 174.864 174.900 0.024 0.000 1.209 87 G CA 1.122 46.303 45.100 0.136 0.000 0.959 87 G HN 1.605 nan 8.290 nan 0.000 0.563 88 E N 1.396 121.413 120.200 -0.304 0.000 2.288 88 E HA 0.503 4.856 4.350 0.005 0.000 0.268 88 E C -2.406 173.698 176.600 -0.827 0.000 0.885 88 E CA -1.694 54.161 56.400 -0.909 0.000 0.767 88 E CB 2.768 31.944 29.700 -0.873 0.000 1.220 88 E HN 0.422 nan 8.360 nan 0.000 0.427 89 P HA 0.209 nan 4.420 nan 0.000 0.274 89 P C -0.856 176.202 177.300 -0.404 0.000 1.256 89 P CA -0.309 62.404 63.100 -0.644 0.000 0.795 89 P CB 1.109 32.376 31.700 -0.721 0.000 1.038 90 K N -0.833 119.442 120.400 -0.209 0.000 2.263 90 K HA 0.648 4.971 4.320 0.005 0.000 0.249 90 K C 0.355 176.900 176.600 -0.091 0.000 1.076 90 K CA 0.077 56.276 56.287 -0.147 0.000 0.884 90 K CB 0.853 33.292 32.500 -0.102 0.000 1.394 90 K HN 0.740 nan 8.250 nan 0.000 0.476 91 G N 0.752 109.512 108.800 -0.067 0.000 2.564 91 G HA2 -0.341 3.622 3.960 0.005 0.000 0.273 91 G HA3 -0.341 3.622 3.960 0.005 0.000 0.273 91 G C 0.577 175.454 174.900 -0.037 0.000 1.242 91 G CA 0.671 45.746 45.100 -0.042 0.000 0.951 91 G HN 0.676 nan 8.290 nan 0.000 0.564 92 E N -0.244 119.943 120.200 -0.022 0.000 2.153 92 E HA -0.079 4.274 4.350 0.005 0.000 0.194 92 E C 2.477 179.072 176.600 -0.008 0.000 0.988 92 E CA 0.970 57.363 56.400 -0.012 0.000 0.811 92 E CB -0.053 29.642 29.700 -0.008 0.000 0.746 92 E HN 0.362 nan 8.360 nan 0.000 0.466 93 L N 1.282 122.498 121.223 -0.012 0.000 2.056 93 L HA -0.109 4.234 4.340 0.005 0.000 0.207 93 L C 2.276 179.122 176.870 -0.039 0.000 1.078 93 L CA 1.201 56.042 54.840 0.000 0.000 0.749 93 L CB -0.455 41.623 42.059 0.031 0.000 0.901 93 L HN 0.199 nan 8.230 nan 0.000 0.433 94 L N 0.657 121.825 121.223 -0.091 0.000 2.083 94 L HA -0.184 4.159 4.340 0.005 0.000 0.209 94 L C 2.446 179.289 176.870 -0.045 0.000 1.083 94 L CA 1.672 56.441 54.840 -0.119 0.000 0.752 94 L CB -0.521 41.434 42.059 -0.174 0.000 0.899 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 E N -0.429 119.753 120.200 -0.030 0.000 2.077 95 E HA -0.229 4.123 4.350 0.005 0.000 0.193 95 E C 2.171 178.781 176.600 0.015 0.000 0.989 95 E CA 1.152 57.548 56.400 -0.006 0.000 0.800 95 E CB -0.314 29.383 29.700 -0.006 0.000 0.746 95 E HN 0.666 nan 8.360 nan 0.000 0.452 96 A N 1.279 124.115 122.820 0.027 0.000 1.877 96 A HA -0.175 4.148 4.320 0.005 0.000 0.216 96 A C 2.189 179.810 177.584 0.063 0.000 1.186 96 A CA 1.076 53.147 52.037 0.056 0.000 0.620 96 A CB -0.592 18.466 19.000 0.097 0.000 0.822 96 A HN 0.135 nan 8.150 nan 0.000 0.443 97 I N -0.714 119.903 120.570 0.078 0.000 2.208 97 I HA -0.291 3.882 4.170 0.005 0.000 0.245 97 I C 2.542 178.774 176.117 0.192 0.000 1.097 97 I CA 1.742 63.146 61.300 0.174 0.000 1.363 97 I CB -0.250 37.764 38.000 0.025 0.000 1.051 97 I HN 0.300 nan 8.210 nan 0.000 0.413 98 K N 0.176 120.638 120.400 0.103 0.000 2.057 98 K HA -0.192 4.131 4.320 0.005 0.000 0.207 98 K C 2.308 178.935 176.600 0.044 0.000 1.049 98 K CA 1.169 57.508 56.287 0.087 0.000 0.931 98 K CB -0.159 32.370 32.500 0.048 0.000 0.714 98 K HN 0.159 nan 8.250 nan 0.000 0.440 99 R N 0.773 121.278 120.500 0.008 0.000 2.083 99 R HA -0.170 4.173 4.340 0.005 0.000 0.237 99 R C 1.079 177.312 176.300 -0.112 0.000 1.137 99 R CA 2.032 58.112 56.100 -0.033 0.000 0.951 99 R CB -0.024 30.265 30.300 -0.019 0.000 0.851 99 R HN 0.204 nan 8.270 nan 0.000 0.434 100 D N -1.602 118.674 120.400 -0.207 0.000 2.327 100 D HA -0.009 4.634 4.640 0.005 0.000 0.205 100 D C 0.884 176.737 176.300 -0.744 0.000 0.989 100 D CA 0.863 54.532 54.000 -0.553 0.000 0.873 100 D CB 0.263 40.590 40.800 -0.789 0.000 0.955 100 D HN 0.233 nan 8.370 nan 0.000 0.515 101 F N -1.125 118.842 119.950 0.028 0.000 2.746 101 F HA 0.332 4.861 4.527 0.005 0.000 0.320 101 F C 1.834 177.658 175.800 0.040 0.000 1.097 101 F CA 0.099 58.132 58.000 0.055 0.000 1.195 101 F CB 1.456 40.541 39.000 0.142 0.000 1.056 101 F HN 0.028 nan 8.300 nan 0.000 0.562 102 G N 0.676 109.561 108.800 0.141 0.000 2.490 102 G HA2 -0.197 3.766 3.960 0.005 0.000 0.214 102 G HA3 -0.197 3.766 3.960 0.005 0.000 0.214 102 G C 0.256 175.215 174.900 0.099 0.000 1.151 102 G CA 0.089 45.244 45.100 0.092 0.000 0.684 102 G HN 0.789 nan 8.290 nan 0.000 0.518 103 S N -1.562 114.225 115.700 0.146 0.000 2.643 103 S HA 0.584 5.057 4.470 0.005 0.000 0.266 103 S C 0.321 175.040 174.600 0.199 0.000 1.130 103 S CA 0.443 58.728 58.200 0.142 0.000 0.817 103 S CB 0.628 63.884 63.200 0.093 0.000 1.107 103 S HN 1.336 nan 8.310 nan 0.000 0.471 104 F N 1.832 121.803 119.950 0.034 0.000 2.126 104 F HA -0.036 4.495 4.527 0.006 0.000 0.299 104 F C 1.795 177.618 175.800 0.039 0.000 1.096 104 F CA 2.367 60.392 58.000 0.041 0.000 1.255 104 F CB -0.449 38.505 39.000 -0.077 0.000 0.997 104 F HN 0.695 nan 8.300 nan 0.000 0.479 105 D N 0.080 120.442 120.400 -0.062 0.000 2.149 105 D HA -0.138 4.505 4.640 0.005 0.000 0.201 105 D C 2.187 178.342 176.300 -0.241 0.000 0.972 105 D CA 0.989 54.843 54.000 -0.243 0.000 0.835 105 D CB -0.273 40.470 40.800 -0.095 0.000 0.966 105 D HN 0.376 nan 8.370 nan 0.000 0.476 106 K N 0.314 120.658 120.400 -0.095 0.000 2.057 106 K HA -0.140 4.183 4.320 0.005 0.000 0.207 106 K C 2.119 178.656 176.600 -0.105 0.000 1.049 106 K CA 0.711 56.967 56.287 -0.052 0.000 0.931 106 K CB -0.348 32.187 32.500 0.058 0.000 0.714 106 K HN 0.119 nan 8.250 nan 0.000 0.440 107 F N 2.564 122.373 119.950 -0.236 0.000 2.095 107 F HA -0.220 4.309 4.527 0.004 0.000 0.298 107 F C 1.856 177.380 175.800 -0.460 0.000 1.104 107 F CA 1.596 59.320 58.000 -0.460 0.000 1.232 107 F CB -0.114 38.633 39.000 -0.422 0.000 0.987 107 F HN -0.155 nan 8.300 nan 0.000 0.475 108 K N 0.276 120.006 120.400 -1.116 0.000 2.057 108 K HA -0.182 4.141 4.320 0.005 0.000 0.207 108 K C 2.049 178.287 176.600 -0.604 0.000 1.049 108 K CA 1.860 57.406 56.287 -1.236 0.000 0.931 108 K CB -0.321 31.288 32.500 -1.486 0.000 0.714 108 K HN 0.449 nan 8.250 nan 0.000 0.440 109 E N 0.834 120.774 120.200 -0.433 0.000 2.058 109 E HA -0.232 4.121 4.350 0.005 0.000 0.194 109 E C 1.947 178.428 176.600 -0.198 0.000 0.997 109 E CA 1.514 57.772 56.400 -0.235 0.000 0.801 109 E CB -0.010 29.594 29.700 -0.161 0.000 0.746 109 E HN 0.229 nan 8.360 nan 0.000 0.450 110 K N 0.453 120.704 120.400 -0.248 0.000 2.057 110 K HA -0.127 4.196 4.320 0.005 0.000 0.206 110 K C 2.077 178.565 176.600 -0.187 0.000 1.050 110 K CA 0.668 56.850 56.287 -0.175 0.000 0.935 110 K CB -0.154 32.260 32.500 -0.144 0.000 0.715 110 K HN -0.007 nan 8.250 nan 0.000 0.439 111 L N 1.049 122.078 121.223 -0.323 0.000 2.156 111 L HA -0.108 4.235 4.340 0.005 0.000 0.208 111 L C 1.831 178.650 176.870 -0.085 0.000 1.095 111 L CA 1.841 56.570 54.840 -0.185 0.000 0.770 111 L CB -0.655 41.253 42.059 -0.252 0.000 0.914 111 L HN 0.141 nan 8.230 nan 0.000 0.439 112 T N -0.137 114.394 114.554 -0.039 0.000 2.684 112 T HA -0.207 4.146 4.350 0.005 0.000 0.267 112 T C 1.911 176.588 174.700 -0.038 0.000 1.036 112 T CA 1.528 63.633 62.100 0.008 0.000 1.148 112 T CB -0.519 68.384 68.868 0.059 0.000 0.863 112 T HN 0.525 nan 8.240 nan 0.000 0.436 113 A N 1.405 124.196 122.820 -0.049 0.000 1.908 113 A HA 0.104 4.426 4.320 0.005 0.000 0.218 113 A C 2.643 180.206 177.584 -0.035 0.000 1.181 113 A CA 1.976 53.989 52.037 -0.040 0.000 0.627 113 A CB -1.144 17.834 19.000 -0.037 0.000 0.818 113 A HN 0.520 nan 8.150 nan 0.000 0.445 114 A N -0.660 122.142 122.820 -0.031 0.000 1.933 114 A HA -0.048 4.275 4.320 0.005 0.000 0.218 114 A C 2.435 179.999 177.584 -0.035 0.000 1.175 114 A CA 2.075 54.104 52.037 -0.013 0.000 0.628 114 A CB -0.746 18.265 19.000 0.018 0.000 0.814 114 A HN 0.466 nan 8.150 nan 0.000 0.444 115 S N -0.556 115.105 115.700 -0.066 0.000 2.371 115 S HA -0.087 4.386 4.470 0.005 0.000 0.224 115 S C 1.800 176.335 174.600 -0.108 0.000 1.029 115 S CA 1.302 59.437 58.200 -0.109 0.000 0.978 115 S CB -0.346 62.761 63.200 -0.156 0.000 0.833 115 S HN 0.311 nan 8.310 nan 0.000 0.466 116 V N 1.650 121.514 119.914 -0.084 0.000 2.667 116 V HA -0.046 4.077 4.120 0.005 0.000 0.252 116 V C 2.372 178.425 176.094 -0.069 0.000 1.065 116 V CA 1.652 63.906 62.300 -0.077 0.000 1.083 116 V CB -1.089 30.700 31.823 -0.055 0.000 0.692 116 V HN 0.593 nan 8.190 nan 0.000 0.468 117 G N -0.392 108.374 108.800 -0.056 0.000 2.744 117 G HA2 -0.015 3.948 3.960 0.005 0.000 0.211 117 G HA3 -0.015 3.948 3.960 0.005 0.000 0.211 117 G C 0.661 175.530 174.900 -0.051 0.000 1.143 117 G CA 0.052 45.126 45.100 -0.044 0.000 0.788 117 G HN 0.374 nan 8.290 nan 0.000 0.534 118 V N 1.374 121.246 119.914 -0.069 0.000 2.450 118 V HA 0.054 4.177 4.120 0.005 0.000 0.281 118 V C 0.090 176.125 176.094 -0.098 0.000 1.019 118 V CA 0.266 62.519 62.300 -0.079 0.000 1.062 118 V CB 0.756 32.517 31.823 -0.103 0.000 0.979 118 V HN 0.388 nan 8.190 nan 0.000 0.477 119 Q N 4.403 124.153 119.800 -0.082 0.000 2.456 119 Q HA 0.578 4.920 4.340 0.005 0.000 0.234 119 Q C 0.725 176.656 176.000 -0.114 0.000 1.061 119 Q CA 0.433 56.184 55.803 -0.088 0.000 0.896 119 Q CB 1.281 29.982 28.738 -0.062 0.000 1.233 119 Q HN 1.085 nan 8.270 nan 0.000 0.506 120 G N 1.261 109.967 108.800 -0.156 0.000 2.337 120 G HA2 -0.160 3.803 3.960 0.005 0.000 0.197 120 G HA3 -0.160 3.803 3.960 0.005 0.000 0.197 120 G C -0.772 173.924 174.900 -0.341 0.000 1.238 120 G CA -0.942 44.027 45.100 -0.219 0.000 1.119 120 G HN 0.425 nan 8.290 nan 0.000 0.514 121 S N 0.121 115.510 115.700 -0.519 0.000 2.585 121 S HA 0.858 5.331 4.470 0.005 0.000 0.277 121 S C 0.723 174.979 174.600 -0.573 0.000 1.241 121 S CA 0.889 58.532 58.200 -0.929 0.000 1.041 121 S CB 1.138 63.209 63.200 -1.882 0.000 0.987 121 S HN 2.242 nan 8.310 nan 0.000 0.512 122 G N 0.631 109.155 108.800 -0.460 0.000 2.336 122 G HA2 0.403 4.366 3.960 0.005 0.000 0.286 122 G HA3 0.403 4.366 3.960 0.005 0.000 0.286 122 G C -2.629 172.225 174.900 -0.075 0.000 1.269 122 G CA -0.881 44.239 45.100 0.033 0.000 0.873 122 G HN 0.553 nan 8.290 nan 0.000 0.494 123 W N -0.363 120.912 121.300 -0.042 0.000 3.022 123 W HA 0.655 5.317 4.660 0.004 0.000 0.335 123 W C 0.295 176.659 176.519 -0.259 0.000 1.133 123 W CA -0.092 57.107 57.345 -0.243 0.000 1.219 123 W CB 2.375 31.650 29.460 -0.308 0.000 1.409 123 W HN 0.921 nan 8.180 nan 0.000 0.507 124 G N 0.893 109.581 108.800 -0.187 0.000 2.389 124 G HA2 0.645 4.608 3.960 0.005 0.000 0.328 124 G HA3 0.645 4.608 3.960 0.005 0.000 0.328 124 G C -2.106 172.626 174.900 -0.280 0.000 1.133 124 G CA -0.527 44.498 45.100 -0.124 0.000 0.891 124 G HN 0.468 nan 8.290 nan 0.000 0.485 125 W N 0.921 122.285 121.300 0.106 0.000 2.883 125 W HA 0.467 5.130 4.660 0.005 0.000 0.335 125 W C -0.694 175.920 176.519 0.159 0.000 1.083 125 W CA -0.898 56.516 57.345 0.116 0.000 1.233 125 W CB 2.376 31.882 29.460 0.076 0.000 1.412 125 W HN 0.441 nan 8.180 nan 0.000 0.490 126 L N 3.756 125.269 121.223 0.484 0.000 2.265 126 L HA 0.842 5.185 4.340 0.005 0.000 0.288 126 L C 0.110 177.234 176.870 0.422 0.000 1.058 126 L CA 0.302 55.420 54.840 0.463 0.000 0.809 126 L CB 0.079 42.440 42.059 0.503 0.000 1.179 126 L HN 0.458 nan 8.230 nan 0.000 0.429 127 G N 3.428 112.436 108.800 0.346 0.000 2.685 127 G HA2 0.491 4.454 3.960 0.005 0.000 0.298 127 G HA3 0.491 4.454 3.960 0.005 0.000 0.298 127 G C -1.792 173.287 174.900 0.298 0.000 1.277 127 G CA -0.560 44.692 45.100 0.253 0.000 0.986 127 G HN 0.454 nan 8.290 nan 0.000 0.487 128 F N 1.244 121.253 119.950 0.099 0.000 2.444 128 F HA 0.493 5.023 4.527 0.005 0.000 0.342 128 F C -0.143 175.692 175.800 0.058 0.000 1.121 128 F CA -1.359 56.697 58.000 0.093 0.000 0.997 128 F CB 1.880 40.919 39.000 0.065 0.000 1.130 128 F HN 0.338 nan 8.300 nan 0.000 0.454 129 N N 6.107 124.428 118.700 -0.631 0.000 2.462 129 N HA 0.144 4.887 4.740 0.005 0.000 0.242 129 N C 0.615 175.745 175.510 -0.633 0.000 1.010 129 N CA 0.049 52.834 53.050 -0.442 0.000 0.939 129 N CB 1.016 39.336 38.487 -0.278 0.000 1.127 129 N HN 0.780 nan 8.380 nan 0.000 0.509 130 K N 2.011 122.272 120.400 -0.232 0.000 2.057 130 K HA -0.175 4.147 4.320 0.005 0.000 0.207 130 K C 1.395 177.933 176.600 -0.103 0.000 1.049 130 K CA 1.429 57.698 56.287 -0.030 0.000 0.931 130 K CB 0.233 32.775 32.500 0.070 0.000 0.714 130 K HN 0.718 nan 8.250 nan 0.000 0.440 131 E N 0.248 120.362 120.200 -0.143 0.000 2.230 131 E HA -0.102 4.251 4.350 0.005 0.000 0.192 131 E C 1.708 178.193 176.600 -0.192 0.000 0.987 131 E CA 0.436 56.765 56.400 -0.120 0.000 0.841 131 E CB 0.194 29.841 29.700 -0.089 0.000 0.783 131 E HN 0.058 nan 8.360 nan 0.000 0.481 132 R N 0.258 120.557 120.500 -0.336 0.000 2.210 132 R HA 0.094 4.437 4.340 0.005 0.000 0.203 132 R C 1.212 177.170 176.300 -0.569 0.000 1.010 132 R CA 0.856 56.641 56.100 -0.524 0.000 1.008 132 R CB 0.056 29.838 30.300 -0.864 0.000 0.923 132 R HN 0.397 nan 8.270 nan 0.000 0.469 133 G N 2.602 111.105 108.800 -0.495 0.000 2.225 133 G HA2 -0.268 3.694 3.960 0.005 0.000 0.264 133 G HA3 -0.268 3.694 3.960 0.005 0.000 0.264 133 G C -0.079 174.669 174.900 -0.254 0.000 1.060 133 G CA 0.957 45.897 45.100 -0.267 0.000 0.833 133 G HN 0.709 nan 8.290 nan 0.000 0.498 134 H N -3.117 115.622 119.070 -0.551 0.000 2.990 134 H HA 0.672 5.231 4.556 0.005 0.000 0.336 134 H C -0.083 175.031 175.328 -0.357 0.000 1.306 134 H CA -1.526 54.353 56.048 -0.282 0.000 1.118 134 H CB 1.016 30.675 29.762 -0.172 0.000 1.856 134 H HN 0.129 nan 8.280 nan 0.000 0.538 135 L N 0.781 122.081 121.223 0.128 0.000 2.464 135 L HA 0.246 4.589 4.340 0.005 0.000 0.264 135 L C 0.047 177.010 176.870 0.156 0.000 1.199 135 L CA 0.081 55.044 54.840 0.205 0.000 0.818 135 L CB 0.672 42.945 42.059 0.358 0.000 1.102 135 L HN 0.616 nan 8.230 nan 0.000 0.473 136 Q N 1.523 121.511 119.800 0.312 0.000 2.327 136 Q HA 0.477 4.820 4.340 0.005 0.000 0.265 136 Q C -1.584 174.634 176.000 0.364 0.000 0.993 136 Q CA -0.437 55.541 55.803 0.292 0.000 0.885 136 Q CB 2.107 30.948 28.738 0.173 0.000 1.379 136 Q HN 0.520 nan 8.270 nan 0.000 0.408 137 I N 2.567 123.365 120.570 0.380 0.000 2.385 137 I HA 0.772 4.945 4.170 0.005 0.000 0.294 137 I C -0.215 176.036 176.117 0.223 0.000 0.988 137 I CA -0.386 61.090 61.300 0.293 0.000 1.265 137 I CB 1.638 39.774 38.000 0.226 0.000 1.388 137 I HN 0.700 nan 8.210 nan 0.000 0.480 138 A N 4.711 127.672 122.820 0.235 0.000 2.572 138 A HA 0.917 5.240 4.320 0.005 0.000 0.295 138 A C -1.238 176.495 177.584 0.248 0.000 1.072 138 A CA -0.608 51.549 52.037 0.201 0.000 0.691 138 A CB 1.692 20.791 19.000 0.165 0.000 1.291 138 A HN 0.751 nan 8.150 nan 0.000 0.404 139 A N -0.004 122.931 122.820 0.192 0.000 2.350 139 A HA 0.690 5.013 4.320 0.005 0.000 0.324 139 A C -0.554 177.158 177.584 0.214 0.000 1.118 139 A CA -0.416 51.739 52.037 0.197 0.000 0.783 139 A CB 0.709 19.771 19.000 0.103 0.000 1.236 139 A HN 1.271 nan 8.150 nan 0.000 0.457 140 C N 3.045 122.516 119.300 0.284 0.000 2.498 140 C HA 0.749 5.212 4.460 0.005 0.000 0.316 140 C C -2.468 172.668 174.990 0.245 0.000 1.209 140 C CA -0.985 58.188 59.018 0.257 0.000 1.518 140 C CB 1.707 29.637 27.740 0.316 0.000 2.147 140 C HN 0.750 nan 8.230 nan 0.000 0.483 141 P HA 0.252 nan 4.420 nan 0.000 0.282 141 P C -0.045 177.412 177.300 0.263 0.000 1.249 141 P CA 0.460 63.652 63.100 0.152 0.000 0.806 141 P CB 0.719 32.474 31.700 0.092 0.000 0.984 142 N N 1.498 120.352 118.700 0.257 0.000 1.241 142 N HA -0.225 4.518 4.740 0.005 0.000 0.135 142 N C 0.732 176.773 175.510 0.884 0.000 0.723 142 N CA 1.090 54.469 53.050 0.547 0.000 0.950 142 N CB -1.396 37.387 38.487 0.494 0.000 1.215 142 N HN 0.572 nan 8.380 nan 0.000 0.520 143 Q N 1.542 121.734 119.800 0.654 0.000 2.198 143 Q HA 0.212 4.555 4.340 0.005 0.000 0.209 143 Q C -0.911 175.144 176.000 0.092 0.000 0.848 143 Q CA 0.018 55.988 55.803 0.279 0.000 0.974 143 Q CB -0.136 28.464 28.738 -0.230 0.000 1.115 143 Q HN 0.419 nan 8.270 nan 0.000 0.494 144 D N 3.981 124.488 120.400 0.177 0.000 2.451 144 D HA 0.023 4.666 4.640 0.005 0.000 0.254 144 D C -2.124 174.160 176.300 -0.027 0.000 1.204 144 D CA -0.648 53.397 54.000 0.074 0.000 0.896 144 D CB 0.676 41.539 40.800 0.105 0.000 1.136 144 D HN 0.110 nan 8.370 nan 0.000 0.499 145 P HA 0.043 nan 4.420 nan 0.000 0.282 145 P C 0.720 177.828 177.300 -0.320 0.000 1.249 145 P CA -0.694 62.240 63.100 -0.277 0.000 0.806 145 P CB 1.338 32.866 31.700 -0.286 0.000 0.984 146 L N 2.650 123.514 121.223 -0.599 0.000 1.994 146 L HA -0.192 4.151 4.340 0.005 0.000 0.208 146 L C 2.703 179.349 176.870 -0.373 0.000 1.071 146 L CA 2.088 56.567 54.840 -0.601 0.000 0.745 146 L CB -1.155 40.221 42.059 -1.139 0.000 0.892 146 L HN 0.454 nan 8.230 nan 0.000 0.431 147 Q N -1.142 118.432 119.800 -0.377 0.000 2.079 147 Q HA -0.126 4.216 4.340 0.005 0.000 0.200 147 Q C 2.049 177.953 176.000 -0.160 0.000 0.974 147 Q CA 1.460 57.125 55.803 -0.231 0.000 0.840 147 Q CB -0.465 28.148 28.738 -0.208 0.000 0.898 147 Q HN 0.622 nan 8.270 nan 0.000 0.430 148 G N -0.380 108.323 108.800 -0.162 0.000 2.450 148 G HA2 -0.275 3.688 3.960 0.005 0.000 0.220 148 G HA3 -0.275 3.688 3.960 0.005 0.000 0.220 148 G C 1.368 176.219 174.900 -0.081 0.000 1.130 148 G CA 1.529 46.564 45.100 -0.108 0.000 0.760 148 G HN 0.567 nan 8.290 nan 0.000 0.557 149 T N -3.675 110.823 114.554 -0.093 0.000 2.971 149 T HA 0.122 4.475 4.350 0.005 0.000 0.252 149 T C 1.952 176.623 174.700 -0.049 0.000 1.022 149 T CA 1.389 63.456 62.100 -0.055 0.000 0.980 149 T CB 0.343 69.190 68.868 -0.035 0.000 1.044 149 T HN 0.317 nan 8.240 nan 0.000 0.501 150 T N -3.040 111.470 114.554 -0.073 0.000 2.958 150 T HA 0.526 4.878 4.350 0.005 0.000 0.256 150 T C 1.984 176.650 174.700 -0.056 0.000 0.983 150 T CA 0.853 62.921 62.100 -0.053 0.000 0.924 150 T CB 0.065 68.903 68.868 -0.050 0.000 1.136 150 T HN 0.893 nan 8.240 nan 0.000 0.506 151 G N 1.801 110.556 108.800 -0.074 0.000 2.253 151 G HA2 -0.214 3.749 3.960 0.005 0.000 0.251 151 G HA3 -0.214 3.749 3.960 0.005 0.000 0.251 151 G C 0.012 174.875 174.900 -0.062 0.000 0.998 151 G CA 0.170 45.233 45.100 -0.062 0.000 0.621 151 G HN 0.662 nan 8.290 nan 0.000 0.524 152 L N 1.850 123.029 121.223 -0.073 0.000 2.456 152 L HA 0.330 4.673 4.340 0.005 0.000 0.272 152 L C 0.833 177.656 176.870 -0.077 0.000 1.189 152 L CA -0.792 54.015 54.840 -0.055 0.000 0.846 152 L CB 0.416 42.450 42.059 -0.042 0.000 1.111 152 L HN 0.008 nan 8.230 nan 0.000 0.475 153 I N 4.495 125.070 120.570 0.010 0.000 2.396 153 I HA 0.197 4.370 4.170 0.005 0.000 0.289 153 I C -1.912 174.189 176.117 -0.027 0.000 1.056 153 I CA -2.850 58.449 61.300 -0.002 0.000 1.365 153 I CB 0.395 38.457 38.000 0.102 0.000 1.407 153 I HN 0.286 nan 8.210 nan 0.000 0.509 154 P HA 0.218 nan 4.420 nan 0.000 0.276 154 P C 0.261 177.603 177.300 0.070 0.000 1.235 154 P CA -0.083 62.911 63.100 -0.177 0.000 0.772 154 P CB 1.497 32.856 31.700 -0.568 0.000 0.871 155 L N 2.154 123.516 121.223 0.231 0.000 2.526 155 L HA 0.322 4.665 4.340 0.005 0.000 0.210 155 L C 0.636 177.665 176.870 0.265 0.000 1.048 155 L CA 0.315 55.294 54.840 0.231 0.000 0.852 155 L CB 0.079 42.291 42.059 0.256 0.000 1.128 155 L HN 0.250 nan 8.230 nan 0.000 0.482 156 L N 0.376 121.820 121.223 0.368 0.000 2.516 156 L HA 0.751 5.094 4.340 0.005 0.000 0.267 156 L C -0.663 176.332 176.870 0.208 0.000 0.957 156 L CA -0.221 54.766 54.840 0.244 0.000 0.860 156 L CB 1.739 43.893 42.059 0.158 0.000 1.265 156 L HN -0.055 nan 8.230 nan 0.000 0.403 157 G N 5.280 114.018 108.800 -0.103 0.000 2.416 157 G HA2 0.676 4.639 3.960 0.005 0.000 0.329 157 G HA3 0.676 4.639 3.960 0.005 0.000 0.329 157 G C -1.112 173.588 174.900 -0.333 0.000 1.173 157 G CA -0.509 44.076 45.100 -0.858 0.000 0.929 157 G HN 0.583 nan 8.290 nan 0.000 0.475 158 I N 1.941 122.243 120.570 -0.447 0.000 2.382 158 I HA 0.159 4.332 4.170 0.005 0.000 0.285 158 I C -0.750 174.913 176.117 -0.756 0.000 1.007 158 I CA -0.822 60.229 61.300 -0.414 0.000 1.142 158 I CB 1.872 39.654 38.000 -0.363 0.000 1.289 158 I HN 0.306 nan 8.210 nan 0.000 0.453 159 D N 6.317 125.890 120.400 -1.379 0.000 2.401 159 D HA 0.110 4.753 4.640 0.005 0.000 0.254 159 D C 0.510 176.235 176.300 -0.958 0.000 1.192 159 D CA 0.106 52.941 54.000 -1.943 0.000 0.885 159 D CB 1.355 40.848 40.800 -2.179 0.000 1.147 159 D HN 0.368 nan 8.370 nan 0.000 0.478 160 V N 1.760 121.209 119.914 -0.776 0.000 2.915 160 V HA 0.377 4.500 4.120 0.005 0.000 0.364 160 V C -0.014 175.846 176.094 -0.391 0.000 1.354 160 V CA -1.080 60.945 62.300 -0.458 0.000 1.213 160 V CB -1.069 30.553 31.823 -0.336 0.000 1.268 160 V HN 0.261 nan 8.190 nan 0.000 0.557 161 W N 1.270 122.148 121.300 -0.705 0.000 2.170 161 W HA 0.342 5.004 4.660 0.005 0.000 0.342 161 W C 1.598 177.758 176.519 -0.598 0.000 1.294 161 W CA 0.188 57.138 57.345 -0.659 0.000 1.246 161 W CB 0.435 29.273 29.460 -1.035 0.000 1.156 161 W HN 0.296 nan 8.180 nan 0.000 0.572 162 E N 0.491 120.563 120.200 -0.213 0.000 2.153 162 E HA -0.278 4.075 4.350 0.005 0.000 0.194 162 E C 2.010 178.545 176.600 -0.108 0.000 0.988 162 E CA 1.593 57.909 56.400 -0.140 0.000 0.811 162 E CB -0.264 29.393 29.700 -0.072 0.000 0.746 162 E HN 0.640 nan 8.360 nan 0.000 0.466 163 H N -0.031 119.025 119.070 -0.023 0.000 2.489 163 H HA 0.129 4.688 4.556 0.004 0.000 0.293 163 H C 0.967 176.126 175.328 -0.281 0.000 1.066 163 H CA 0.363 56.320 56.048 -0.152 0.000 1.305 163 H CB -0.144 29.408 29.762 -0.350 0.000 1.386 163 H HN 0.023 nan 8.280 nan 0.000 0.551 171 N N 1.561 120.249 118.700 -0.019 0.000 2.521 171 N HA -0.025 4.718 4.740 0.005 0.000 0.188 171 N C -0.117 175.374 175.510 -0.032 0.000 1.146 171 N CA 0.582 53.614 53.050 -0.028 0.000 0.893 171 N CB 0.174 38.647 38.487 -0.024 0.000 0.975 171 N HN 0.084 nan 8.380 nan 0.000 0.451 172 V N 2.051 121.950 119.914 -0.025 0.000 2.162 172 V HA 0.187 4.310 4.120 0.005 0.000 0.255 172 V C 1.767 177.844 176.094 -0.030 0.000 1.304 172 V CA -0.479 61.807 62.300 -0.023 0.000 1.198 172 V CB 0.053 31.869 31.823 -0.011 0.000 1.333 172 V HN 0.215 nan 8.190 nan 0.000 0.493 173 R N 3.944 124.417 120.500 -0.046 0.000 2.103 173 R HA -0.138 4.205 4.340 0.005 0.000 0.242 173 R C -0.504 175.767 176.300 -0.047 0.000 1.142 173 R CA 1.917 57.980 56.100 -0.063 0.000 0.960 173 R CB -0.717 29.531 30.300 -0.086 0.000 0.858 173 R HN 0.511 nan 8.270 nan 0.000 0.439 174 P HA -0.072 nan 4.420 nan 0.000 0.219 174 P C -0.363 176.942 177.300 0.009 0.000 1.146 174 P CA 0.975 64.069 63.100 -0.011 0.000 0.808 174 P CB -0.040 31.657 31.700 -0.006 0.000 0.779 178 K N 1.169 121.638 120.400 0.116 0.000 2.057 178 K HA -0.039 4.284 4.320 0.005 0.000 0.207 178 K C 1.778 178.518 176.600 0.234 0.000 1.049 178 K CA 1.772 58.210 56.287 0.252 0.000 0.931 178 K CB 0.220 32.815 32.500 0.157 0.000 0.714 178 K HN 0.286 nan 8.250 nan 0.000 0.440 179 A N 1.196 124.087 122.820 0.119 0.000 1.969 179 A HA -0.087 4.236 4.320 0.005 0.000 0.218 179 A C 2.046 179.639 177.584 0.015 0.000 1.169 179 A CA 1.026 53.136 52.037 0.123 0.000 0.635 179 A CB -0.457 18.641 19.000 0.164 0.000 0.810 179 A HN 0.478 nan 8.150 nan 0.000 0.445 180 I N -1.649 118.868 120.570 -0.089 0.000 2.614 180 I HA -0.219 3.954 4.170 0.005 0.000 0.258 180 I C 1.862 177.850 176.117 -0.215 0.000 1.189 180 I CA 0.786 61.972 61.300 -0.191 0.000 1.462 180 I CB -0.097 37.732 38.000 -0.284 0.000 1.092 180 I HN 0.609 nan 8.210 nan 0.000 0.442 181 W N 0.966 122.260 121.300 -0.009 0.000 2.392 181 W HA -0.175 4.487 4.660 0.003 0.000 0.279 181 W C 2.178 178.714 176.519 0.028 0.000 1.225 181 W CA 0.465 57.849 57.345 0.066 0.000 1.233 181 W CB -0.583 28.949 29.460 0.120 0.000 1.122 181 W HN 0.158 nan 8.180 nan 0.000 0.561 182 N N 0.237 118.961 118.700 0.040 0.000 2.459 182 N HA -0.088 4.655 4.740 0.005 0.000 0.181 182 N C 1.339 176.760 175.510 -0.148 0.000 1.046 182 N CA 1.705 54.651 53.050 -0.174 0.000 0.904 182 N CB -0.073 37.950 38.487 -0.774 0.000 0.964 182 N HN 0.247 nan 8.380 nan 0.000 0.444 183 V N -2.202 117.644 119.914 -0.114 0.000 3.253 183 V HA 0.312 4.435 4.120 0.005 0.000 0.320 183 V C 0.408 176.434 176.094 -0.113 0.000 1.442 183 V CA -0.482 61.774 62.300 -0.073 0.000 1.097 183 V CB -0.021 31.776 31.823 -0.044 0.000 1.008 183 V HN -0.156 nan 8.190 nan 0.000 0.463 184 I N 3.141 123.630 120.570 -0.135 0.000 2.618 184 I HA 0.186 4.359 4.170 0.005 0.000 0.284 184 I C 0.612 176.516 176.117 -0.355 0.000 1.146 184 I CA 0.473 61.566 61.300 -0.345 0.000 1.425 184 I CB 0.083 37.728 38.000 -0.592 0.000 1.383 184 I HN 0.284 nan 8.210 nan 0.000 0.562 185 N N 6.322 124.834 118.700 -0.314 0.000 2.807 185 N HA 0.034 4.777 4.740 0.005 0.000 0.259 185 N C 0.660 176.088 175.510 -0.136 0.000 1.149 185 N CA -0.156 52.802 53.050 -0.153 0.000 1.042 185 N CB -0.015 38.422 38.487 -0.084 0.000 1.367 185 N HN 0.451 nan 8.380 nan 0.000 0.516 186 W N 1.161 122.508 121.300 0.077 0.000 2.465 186 W HA -0.054 4.608 4.660 0.002 0.000 0.268 186 W C 2.019 178.567 176.519 0.048 0.000 1.242 186 W CA 0.142 57.534 57.345 0.078 0.000 1.248 186 W CB 0.225 29.723 29.460 0.065 0.000 1.118 186 W HN 0.564 nan 8.180 nan 0.000 0.587 187 E N 0.869 121.200 120.200 0.218 0.000 2.058 187 E HA -0.290 4.062 4.350 0.005 0.000 0.194 187 E C 2.134 178.795 176.600 0.103 0.000 0.997 187 E CA 1.447 57.928 56.400 0.134 0.000 0.801 187 E CB -0.505 29.248 29.700 0.089 0.000 0.746 187 E HN 0.250 nan 8.360 nan 0.000 0.450 188 N N 0.165 118.908 118.700 0.072 0.000 2.142 188 N HA -0.137 4.605 4.740 0.005 0.000 0.186 188 N C 1.946 177.500 175.510 0.073 0.000 1.023 188 N CA 1.466 54.546 53.050 0.051 0.000 0.852 188 N CB 0.105 38.603 38.487 0.018 0.000 0.998 188 N HN 0.090 nan 8.380 nan 0.000 0.424 189 V N 0.991 120.964 119.914 0.100 0.000 2.343 189 V HA -0.171 3.952 4.120 0.005 0.000 0.247 189 V C 2.367 178.567 176.094 0.176 0.000 1.051 189 V CA 1.890 64.282 62.300 0.154 0.000 1.036 189 V CB -1.016 30.939 31.823 0.219 0.000 0.654 189 V HN 0.377 nan 8.190 nan 0.000 0.451 190 T N -0.342 114.329 114.554 0.195 0.000 2.746 190 T HA -0.205 4.148 4.350 0.005 0.000 0.267 190 T C 1.819 176.558 174.700 0.066 0.000 1.039 190 T CA 1.702 63.880 62.100 0.129 0.000 1.142 190 T CB -0.237 68.702 68.868 0.119 0.000 0.866 190 T HN 0.600 nan 8.240 nan 0.000 0.444 191 E N 0.759 120.994 120.200 0.059 0.000 2.085 191 E HA -0.062 4.290 4.350 0.005 0.000 0.194 191 E C 1.328 177.936 176.600 0.013 0.000 0.994 191 E CA 0.754 57.172 56.400 0.029 0.000 0.801 191 E CB -0.004 29.715 29.700 0.031 0.000 0.743 191 E HN 0.451 nan 8.360 nan 0.000 0.453 195 A N -0.369 122.396 122.820 -0.091 0.000 2.121 195 A HA -0.043 4.280 4.320 0.005 0.000 0.218 195 A C 1.985 179.494 177.584 -0.124 0.000 1.154 195 A CA 1.588 53.576 52.037 -0.081 0.000 0.679 195 A CB -0.743 18.227 19.000 -0.050 0.000 0.795 195 A HN 0.583 nan 8.150 nan 0.000 0.458 196 C N -0.447 118.714 119.300 -0.231 0.000 2.563 196 C HA 0.110 4.572 4.460 0.005 0.000 0.268 196 C C 2.225 177.006 174.990 -0.348 0.000 1.365 196 C CA 0.351 59.161 59.018 -0.346 0.000 1.754 196 C CB -0.548 26.712 27.740 -0.800 0.000 1.932 196 C HN 0.524 nan 8.230 nan 0.000 0.536 197 K N 1.099 121.326 120.400 -0.289 0.000 2.418 197 K HA 0.065 4.388 4.320 0.005 0.000 0.195 197 K C 0.423 176.975 176.600 -0.080 0.000 1.035 197 K CA 0.338 56.520 56.287 -0.175 0.000 1.003 197 K CB 0.051 32.468 32.500 -0.137 0.000 0.793 197 K HN 0.555 nan 8.250 nan 0.000 0.494 198 K N 0.000 120.352 120.400 -0.080 0.000 2.780 198 K HA 0.000 4.323 4.320 0.005 0.000 0.191 198 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 198 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543