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 1u0r_1_D DATA FIRST_RESID 2 DATA SEQUENCE TAHRSVLLVV HTGXXXATET ARRVEKVLGD NKIALRVLSA EAVDRGSLHL DATA SEQUENCE APDDMRAMGV EIEVVDADQH AADGCELVLV LGGDGTFLRA AELARNASIP DATA SEQUENCE VLGVNLGRIG FLAEAEAEAI DAVLEHVVAQ DYRVEDRLTL DVVVRQGGRI DATA SEQUENCE VNRGWALNEV SLEKGPRLGV LGVVVEIDGR PVSAFGCDGV LVSTPTGSTA DATA SEQUENCE YAFSAGGPVL WPDLEAILVV PNNAHALFGR PMVTSPEATI AIEIEADGHD DATA SEQUENCE ALVFCDGRRE MLIPAGSRLE VTRCVTSVKW ARLDSAPFTD RLVRKFRLPV DATA SEQUENCE TGWR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.011 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 A N 1.112 123.955 122.820 0.038 0.000 2.388 3 A HA 0.681 5.001 4.320 0.000 0.000 0.257 3 A C -0.209 177.473 177.584 0.163 0.000 1.095 3 A CA 0.586 52.670 52.037 0.080 0.000 0.791 3 A CB -0.115 18.915 19.000 0.051 0.000 1.029 3 A HN 1.263 nan 8.150 nan 0.000 0.489 4 H N 0.084 119.157 119.070 0.004 0.000 2.969 4 H HA 0.478 5.034 4.556 0.000 0.000 0.304 4 H C -1.258 174.074 175.328 0.007 0.000 1.400 4 H CA -0.677 55.374 56.048 0.005 0.000 1.182 4 H CB 1.030 30.794 29.762 0.003 0.000 1.865 4 H HN 0.641 nan 8.280 nan 0.000 0.512 5 R N 2.111 122.325 120.500 -0.475 0.000 2.439 5 R HA 0.553 4.894 4.340 0.000 0.000 0.310 5 R C -1.074 174.992 176.300 -0.390 0.000 0.955 5 R CA -0.666 55.249 56.100 -0.308 0.000 0.853 5 R CB 1.848 32.025 30.300 -0.206 0.000 1.171 5 R HN 0.582 nan 8.270 nan 0.000 0.449 6 S N 1.470 117.068 115.700 -0.171 0.000 2.500 6 S HA 0.518 4.989 4.470 0.000 0.000 0.301 6 S C -0.638 173.933 174.600 -0.049 0.000 1.092 6 S CA -0.686 57.457 58.200 -0.095 0.000 1.030 6 S CB 2.418 65.611 63.200 -0.012 0.000 1.031 6 S HN 0.256 nan 8.310 nan 0.000 0.483 7 V N 3.895 123.785 119.914 -0.040 0.000 2.488 7 V HA 0.297 4.417 4.120 0.000 0.000 0.293 7 V C -0.962 175.114 176.094 -0.030 0.000 1.027 7 V CA -0.670 61.611 62.300 -0.030 0.000 0.862 7 V CB 1.608 33.417 31.823 -0.024 0.000 1.008 7 V HN 0.745 nan 8.190 nan 0.000 0.428 8 L N 6.313 127.512 121.223 -0.039 0.000 2.485 8 L HA 0.378 4.718 4.340 0.000 0.000 0.279 8 L C -0.255 176.584 176.870 -0.051 0.000 1.124 8 L CA 0.226 55.040 54.840 -0.043 0.000 0.888 8 L CB 0.575 42.602 42.059 -0.054 0.000 1.217 8 L HN 0.619 nan 8.230 nan 0.000 0.464 9 L N 5.748 126.950 121.223 -0.036 0.000 2.397 9 L HA 0.492 4.833 4.340 0.000 0.000 0.271 9 L C -0.534 176.311 176.870 -0.041 0.000 1.148 9 L CA 0.303 55.122 54.840 -0.034 0.000 0.825 9 L CB 1.310 43.360 42.059 -0.014 0.000 1.117 9 L HN 0.409 nan 8.230 nan 0.000 0.456 10 V N 5.405 125.293 119.914 -0.044 0.000 2.686 10 V HA 0.647 4.767 4.120 0.000 0.000 0.306 10 V C -0.911 175.174 176.094 -0.015 0.000 1.065 10 V CA -0.553 61.723 62.300 -0.040 0.000 0.894 10 V CB 2.062 33.847 31.823 -0.063 0.000 1.004 10 V HN 0.615 nan 8.190 nan 0.000 0.424 11 V N 3.943 123.857 119.914 -0.000 0.000 3.049 11 V HA 0.572 4.693 4.120 0.000 0.000 0.309 11 V C -1.186 174.936 176.094 0.048 0.000 1.148 11 V CA -0.629 61.688 62.300 0.029 0.000 0.990 11 V CB 2.470 34.304 31.823 0.019 0.000 1.039 11 V HN 0.975 nan 8.190 nan 0.000 0.430 12 H N 2.961 122.023 119.070 -0.014 0.000 2.969 12 H HA 0.470 5.027 4.556 0.000 0.000 0.269 12 H C 0.335 175.654 175.328 -0.014 0.000 1.223 12 H CA 0.405 56.446 56.048 -0.012 0.000 1.400 12 H CB 0.379 30.136 29.762 -0.008 0.000 1.500 12 H HN 0.803 nan 8.280 nan 0.000 0.486 13 T N 3.199 117.664 114.554 -0.149 0.000 2.932 13 T HA 0.387 4.737 4.350 0.000 0.000 0.312 13 T C 0.660 175.315 174.700 -0.075 0.000 1.071 13 T CA 0.683 62.722 62.100 -0.101 0.000 1.128 13 T CB 0.494 69.289 68.868 -0.122 0.000 0.984 13 T HN 1.010 nan 8.240 nan 0.000 0.549 19 T N -0.570 114.003 114.554 0.032 0.000 3.414 19 T HA 0.538 4.888 4.350 0.000 0.000 0.304 19 T C 0.256 174.999 174.700 0.072 0.000 1.241 19 T CA 0.682 62.807 62.100 0.042 0.000 1.076 19 T CB -0.175 68.709 68.868 0.025 0.000 1.134 19 T HN 0.650 nan 8.240 nan 0.000 0.759 20 E N 0.014 120.272 120.200 0.097 0.000 1.376 20 E HA -0.058 4.292 4.350 0.000 0.000 0.202 20 E C 1.347 177.987 176.600 0.066 0.000 0.934 20 E CA 0.426 56.911 56.400 0.142 0.000 0.997 20 E CB -1.068 28.704 29.700 0.120 0.000 4.505 20 E HN 0.508 nan 8.360 nan 0.000 0.688 21 T N -0.719 113.862 114.554 0.044 0.000 2.977 21 T HA 0.068 4.418 4.350 0.000 0.000 0.271 21 T C 1.839 176.553 174.700 0.024 0.000 1.105 21 T CA 1.077 63.191 62.100 0.023 0.000 1.116 21 T CB -0.179 68.700 68.868 0.018 0.000 0.878 21 T HN 0.349 nan 8.240 nan 0.000 0.509 22 A N 2.367 125.217 122.820 0.049 0.000 2.066 22 A HA 0.060 4.380 4.320 0.000 0.000 0.218 22 A C 2.408 180.014 177.584 0.036 0.000 1.157 22 A CA 1.311 53.382 52.037 0.057 0.000 0.670 22 A CB -0.470 18.587 19.000 0.094 0.000 0.804 22 A HN 0.715 nan 8.150 nan 0.000 0.453 23 R N -0.694 119.801 120.500 -0.008 0.000 2.173 23 R HA 0.162 4.502 4.340 0.000 0.000 0.208 23 R C 1.866 178.105 176.300 -0.101 0.000 1.035 23 R CA 1.132 57.133 56.100 -0.166 0.000 1.004 23 R CB -0.499 29.498 30.300 -0.504 0.000 0.917 23 R HN 0.273 nan 8.270 nan 0.000 0.462 24 R N 0.630 121.100 120.500 -0.051 0.000 2.152 24 R HA 0.009 4.349 4.340 0.000 0.000 0.232 24 R C 1.624 177.911 176.300 -0.021 0.000 1.117 24 R CA 1.317 57.398 56.100 -0.031 0.000 0.981 24 R CB -0.255 30.037 30.300 -0.013 0.000 0.870 24 R HN 0.180 nan 8.270 nan 0.000 0.451 25 V N 0.547 120.452 119.914 -0.015 0.000 2.307 25 V HA -0.216 3.904 4.120 0.000 0.000 0.245 25 V C 1.857 177.939 176.094 -0.019 0.000 1.045 25 V CA 2.115 64.410 62.300 -0.010 0.000 1.024 25 V CB -0.368 31.453 31.823 -0.002 0.000 0.651 25 V HN 0.408 nan 8.190 nan 0.000 0.449 26 E N -0.358 119.821 120.200 -0.035 0.000 2.106 26 E HA -0.193 4.157 4.350 0.000 0.000 0.192 26 E C 2.257 178.830 176.600 -0.045 0.000 0.984 26 E CA 0.929 57.303 56.400 -0.043 0.000 0.806 26 E CB -0.105 29.553 29.700 -0.071 0.000 0.750 26 E HN 0.424 nan 8.360 nan 0.000 0.458 27 K N 0.741 121.108 120.400 -0.055 0.000 1.965 27 K HA -0.165 4.155 4.320 0.000 0.000 0.220 27 K C 2.136 178.721 176.600 -0.025 0.000 1.046 27 K CA 1.718 57.980 56.287 -0.042 0.000 0.974 27 K CB -0.415 32.059 32.500 -0.042 0.000 0.738 27 K HN 0.004 nan 8.250 nan 0.000 0.444 28 V N 2.333 122.235 119.914 -0.019 0.000 2.370 28 V HA -0.269 3.851 4.120 0.000 0.000 0.252 28 V C 2.400 178.488 176.094 -0.009 0.000 1.068 28 V CA 1.575 63.869 62.300 -0.011 0.000 1.061 28 V CB -0.472 31.349 31.823 -0.004 0.000 0.656 28 V HN 0.383 nan 8.190 nan 0.000 0.455 29 L N 0.127 121.344 121.223 -0.010 0.000 2.376 29 L HA -0.006 4.334 4.340 0.000 0.000 0.219 29 L C 2.330 179.193 176.870 -0.011 0.000 1.133 29 L CA 1.354 56.188 54.840 -0.010 0.000 0.816 29 L CB -0.789 41.264 42.059 -0.010 0.000 0.933 29 L HN 0.516 nan 8.230 nan 0.000 0.449 30 G N -0.044 108.749 108.800 -0.011 0.000 2.447 30 G HA2 -0.178 3.782 3.960 0.000 0.000 0.211 30 G HA3 -0.178 3.782 3.960 0.000 0.000 0.211 30 G C 1.001 175.898 174.900 -0.005 0.000 1.184 30 G CA 0.421 45.517 45.100 -0.006 0.000 0.813 30 G HN 0.436 nan 8.290 nan 0.000 0.540 31 D N 1.200 121.596 120.400 -0.008 0.000 2.384 31 D HA -0.075 4.565 4.640 0.000 0.000 0.222 31 D C 1.028 177.325 176.300 -0.006 0.000 0.976 31 D CA 0.449 54.445 54.000 -0.006 0.000 0.915 31 D CB -0.189 40.606 40.800 -0.008 0.000 0.896 31 D HN 0.263 nan 8.370 nan 0.000 0.523 32 N N 0.588 119.283 118.700 -0.008 0.000 2.203 32 N HA 0.017 4.758 4.740 0.000 0.000 0.207 32 N C -0.131 175.371 175.510 -0.013 0.000 1.130 32 N CA -0.129 52.915 53.050 -0.010 0.000 0.861 32 N CB 0.648 39.129 38.487 -0.011 0.000 1.005 32 N HN 0.123 nan 8.380 nan 0.000 0.507 33 K N 0.708 121.104 120.400 -0.008 0.000 3.096 33 K HA -0.156 4.165 4.320 0.000 0.000 0.266 33 K C 0.631 177.208 176.600 -0.039 0.000 1.043 33 K CA 0.104 56.389 56.287 -0.003 0.000 0.758 33 K CB -0.769 31.737 32.500 0.010 0.000 1.260 33 K HN 0.165 nan 8.250 nan 0.000 0.481 34 I N -1.110 119.431 120.570 -0.049 0.000 4.191 34 I HA 0.061 4.231 4.170 0.000 0.000 0.216 34 I C 1.706 177.738 176.117 -0.142 0.000 0.999 34 I CA 1.713 62.956 61.300 -0.095 0.000 1.478 34 I CB -0.777 37.192 38.000 -0.052 0.000 1.351 34 I HN 0.390 nan 8.210 nan 0.000 0.429 35 A N -1.322 121.457 122.820 -0.068 0.000 1.869 35 A HA 0.250 4.570 4.320 0.000 0.000 0.147 35 A C 0.176 177.764 177.584 0.006 0.000 1.424 35 A CA -0.001 52.014 52.037 -0.037 0.000 1.956 35 A CB 0.034 18.991 19.000 -0.071 0.000 1.927 35 A HN 0.299 nan 8.150 nan 0.000 1.065 36 L N 1.521 122.739 121.223 -0.007 0.000 3.460 36 L HA -0.137 4.203 4.340 0.000 0.000 0.626 36 L C 0.046 176.921 176.870 0.008 0.000 1.036 36 L CA 0.630 55.469 54.840 -0.000 0.000 1.167 36 L CB -1.159 40.902 42.059 0.003 0.000 1.331 36 L HN 0.704 nan 8.230 nan 0.000 0.754 37 R N 1.772 122.272 120.500 0.001 0.000 2.637 37 R HA 0.743 5.083 4.340 0.000 0.000 0.269 37 R C -0.162 176.134 176.300 -0.006 0.000 1.089 37 R CA -0.056 56.044 56.100 0.001 0.000 1.177 37 R CB 1.155 31.453 30.300 -0.004 0.000 1.091 37 R HN 0.470 nan 8.270 nan 0.000 0.540 38 V N 0.541 120.450 119.914 -0.007 0.000 3.216 38 V HA 0.372 4.493 4.120 0.000 0.000 0.302 38 V C -0.751 175.330 176.094 -0.022 0.000 1.286 38 V CA -1.187 61.104 62.300 -0.014 0.000 1.048 38 V CB 1.565 33.385 31.823 -0.005 0.000 1.081 38 V HN 0.408 nan 8.190 nan 0.000 0.442 39 L N 0.212 121.415 121.223 -0.032 0.000 2.635 39 L HA 0.571 4.911 4.340 0.000 0.000 0.250 39 L C 1.863 178.715 176.870 -0.031 0.000 1.117 39 L CA 0.280 55.095 54.840 -0.041 0.000 0.834 39 L CB 0.975 42.995 42.059 -0.065 0.000 1.544 39 L HN 0.893 nan 8.230 nan 0.000 0.511 40 S N 0.511 116.193 115.700 -0.031 0.000 2.380 40 S HA -0.190 4.280 4.470 0.000 0.000 0.217 40 S C 1.812 176.396 174.600 -0.026 0.000 1.036 40 S CA 1.707 59.894 58.200 -0.021 0.000 1.050 40 S CB -0.288 62.903 63.200 -0.014 0.000 1.016 40 S HN 0.712 nan 8.310 nan 0.000 0.419 41 A N 0.678 123.479 122.820 -0.032 0.000 1.986 41 A HA -0.188 4.132 4.320 0.000 0.000 0.220 41 A C 1.930 179.489 177.584 -0.042 0.000 1.171 41 A CA 2.124 54.139 52.037 -0.035 0.000 0.640 41 A CB -0.716 18.260 19.000 -0.040 0.000 0.811 41 A HN 0.537 nan 8.150 nan 0.000 0.451 42 E N -0.795 119.380 120.200 -0.042 0.000 2.204 42 E HA 0.075 4.425 4.350 0.000 0.000 0.194 42 E C 1.123 177.704 176.600 -0.032 0.000 0.989 42 E CA 1.060 57.436 56.400 -0.040 0.000 0.824 42 E CB -0.106 29.573 29.700 -0.036 0.000 0.756 42 E HN 0.539 nan 8.360 nan 0.000 0.477 43 A N -0.408 122.396 122.820 -0.026 0.000 2.705 43 A HA 0.331 4.651 4.320 0.000 0.000 0.294 43 A C 0.324 177.896 177.584 -0.020 0.000 1.039 43 A CA -0.313 51.712 52.037 -0.020 0.000 1.005 43 A CB 0.563 19.558 19.000 -0.009 0.000 1.192 43 A HN 0.075 nan 8.150 nan 0.000 0.513 44 V N 0.017 119.916 119.914 -0.026 0.000 3.432 44 V HA 0.187 4.307 4.120 0.000 0.000 0.298 44 V C 0.212 176.288 176.094 -0.030 0.000 1.464 44 V CA 0.589 62.876 62.300 -0.023 0.000 1.046 44 V CB -0.269 31.543 31.823 -0.019 0.000 0.887 44 V HN 0.774 nan 8.190 nan 0.000 0.441 45 D N -0.866 119.511 120.400 -0.039 0.000 3.158 45 D HA 0.273 4.913 4.640 0.000 0.000 0.314 45 D C 0.319 176.581 176.300 -0.064 0.000 1.308 45 D CA -0.819 53.152 54.000 -0.048 0.000 1.001 45 D CB 0.565 41.336 40.800 -0.049 0.000 1.389 45 D HN -0.058 nan 8.370 nan 0.000 0.595 46 R N -0.731 119.724 120.500 -0.074 0.000 3.271 46 R HA 0.384 4.724 4.340 0.000 0.000 0.245 46 R C 1.471 177.714 176.300 -0.095 0.000 1.112 46 R CA 0.287 56.327 56.100 -0.100 0.000 1.102 46 R CB -1.293 28.952 30.300 -0.092 0.000 0.928 46 R HN 0.884 nan 8.270 nan 0.000 0.497 47 G N -0.399 108.341 108.800 -0.100 0.000 2.934 47 G HA2 -0.404 3.556 3.960 0.000 0.000 0.231 47 G HA3 -0.404 3.556 3.960 0.000 0.000 0.231 47 G C 0.570 175.430 174.900 -0.066 0.000 1.235 47 G CA 0.910 45.972 45.100 -0.063 0.000 0.812 47 G HN 0.751 nan 8.290 nan 0.000 0.521 48 S N 0.774 116.427 115.700 -0.079 0.000 2.945 48 S HA 0.628 5.098 4.470 0.000 0.000 0.227 48 S C 1.545 176.037 174.600 -0.180 0.000 1.353 48 S CA 0.507 58.663 58.200 -0.073 0.000 1.236 48 S CB 0.797 63.986 63.200 -0.020 0.000 1.069 48 S HN 0.534 nan 8.310 nan 0.000 0.509 49 L N 1.599 122.594 121.223 -0.379 0.000 2.129 49 L HA -0.142 4.198 4.340 0.000 0.000 0.212 49 L C 1.466 178.140 176.870 -0.327 0.000 1.087 49 L CA 1.291 55.897 54.840 -0.390 0.000 0.757 49 L CB -0.305 41.464 42.059 -0.483 0.000 0.896 49 L HN 0.700 nan 8.230 nan 0.000 0.434 50 H N -1.647 117.419 119.070 -0.007 0.000 2.533 50 H HA 0.111 4.667 4.556 0.001 0.000 0.281 50 H C 1.546 176.871 175.328 -0.005 0.000 1.238 50 H CA -0.330 55.715 56.048 -0.005 0.000 1.024 50 H CB -0.085 29.675 29.762 -0.004 0.000 1.604 50 H HN 0.285 nan 8.280 nan 0.000 0.531 51 L N 0.855 122.105 121.223 0.045 0.000 2.351 51 L HA -0.103 4.237 4.340 0.000 0.000 0.220 51 L C 1.309 178.201 176.870 0.038 0.000 1.127 51 L CA 0.485 55.344 54.840 0.032 0.000 0.786 51 L CB -0.027 42.032 42.059 -0.002 0.000 0.914 51 L HN 0.430 nan 8.230 nan 0.000 0.443 52 A N -0.827 122.020 122.820 0.045 0.000 2.302 52 A HA 0.402 4.722 4.320 0.000 0.000 0.285 52 A C -1.675 175.926 177.584 0.028 0.000 1.105 52 A CA -1.219 50.836 52.037 0.030 0.000 0.816 52 A CB 0.074 19.090 19.000 0.026 0.000 1.067 52 A HN -0.032 nan 8.150 nan 0.000 0.489 53 P HA -0.031 nan 4.420 nan 0.000 0.225 53 P C 0.343 177.651 177.300 0.013 0.000 1.156 53 P CA 0.734 63.843 63.100 0.015 0.000 0.787 53 P CB 0.176 31.883 31.700 0.011 0.000 0.802 54 D N -0.794 119.614 120.400 0.014 0.000 2.403 54 D HA -0.128 4.513 4.640 0.000 0.000 0.227 54 D C 1.239 177.547 176.300 0.014 0.000 0.995 54 D CA 1.018 55.025 54.000 0.012 0.000 0.928 54 D CB -0.199 40.608 40.800 0.012 0.000 0.887 54 D HN 0.145 nan 8.370 nan 0.000 0.529 55 D N -1.486 118.925 120.400 0.019 0.000 2.461 55 D HA 0.035 4.675 4.640 0.000 0.000 0.266 55 D C 1.710 178.012 176.300 0.005 0.000 1.085 55 D CA 0.045 54.055 54.000 0.016 0.000 0.887 55 D CB 0.352 41.175 40.800 0.038 0.000 1.309 55 D HN -0.094 nan 8.370 nan 0.000 0.498 56 M N 0.042 119.649 119.600 0.011 0.000 2.492 56 M HA 0.143 4.624 4.480 0.000 0.000 0.262 56 M C 1.885 178.187 176.300 0.004 0.000 1.090 56 M CA 0.714 56.018 55.300 0.006 0.000 1.110 56 M CB -0.278 32.331 32.600 0.015 0.000 1.407 56 M HN -0.005 nan 8.290 nan 0.000 0.470 57 R N -0.572 119.931 120.500 0.004 0.000 2.221 57 R HA 0.254 4.595 4.340 0.000 0.000 0.195 57 R C 2.010 178.310 176.300 0.000 0.000 0.956 57 R CA 0.629 56.731 56.100 0.003 0.000 1.064 57 R CB 0.148 30.451 30.300 0.005 0.000 1.049 57 R HN 0.233 nan 8.270 nan 0.000 0.534 58 A N 0.354 123.174 122.820 -0.001 0.000 2.125 58 A HA -0.156 4.165 4.320 0.000 0.000 0.219 58 A C 1.858 179.437 177.584 -0.008 0.000 1.156 58 A CA 1.111 53.147 52.037 -0.003 0.000 0.671 58 A CB -0.273 nan 19.000 nan 0.000 0.794 58 A HN 0.315 nan 8.150 nan 0.000 0.459 59 M N -1.757 117.836 119.600 -0.012 0.000 2.509 59 M HA 0.241 4.721 4.480 0.000 0.000 0.250 59 M C 1.124 177.416 176.300 -0.013 0.000 1.132 59 M CA 1.081 56.369 55.300 -0.020 0.000 1.080 59 M CB 0.419 32.999 32.600 -0.032 0.000 1.408 59 M HN 0.602 nan 8.290 nan 0.000 0.484 60 G N 1.344 110.140 108.800 -0.007 0.000 2.198 60 G HA2 -0.178 3.783 3.960 0.000 0.000 0.257 60 G HA3 -0.178 3.783 3.960 0.000 0.000 0.257 60 G C -0.153 174.747 174.900 0.001 0.000 1.042 60 G CA 0.271 45.370 45.100 -0.002 0.000 0.791 60 G HN 0.895 nan 8.290 nan 0.000 0.502 61 V N -3.113 116.802 119.914 0.001 0.000 2.327 61 V HA 0.639 4.759 4.120 0.000 0.000 0.272 61 V C 0.767 176.871 176.094 0.016 0.000 1.019 61 V CA -0.491 61.812 62.300 0.005 0.000 0.814 61 V CB 1.642 33.461 31.823 -0.006 0.000 1.040 61 V HN 0.282 nan 8.190 nan 0.000 0.440 62 E N 2.381 122.598 120.200 0.029 0.000 3.109 62 E HA -0.063 4.287 4.350 0.000 0.000 0.221 62 E C -0.216 176.416 176.600 0.053 0.000 1.409 62 E CA 0.361 56.788 56.400 0.044 0.000 1.234 62 E CB -0.100 29.642 29.700 0.070 0.000 1.197 62 E HN 0.750 nan 8.360 nan 0.000 0.451 63 I N 0.423 121.013 120.570 0.033 0.000 2.863 63 I HA 0.126 4.297 4.170 0.000 0.000 0.311 63 I C -0.128 176.005 176.117 0.026 0.000 1.026 63 I CA -0.441 60.877 61.300 0.029 0.000 1.077 63 I CB 1.442 39.450 38.000 0.013 0.000 1.262 63 I HN 0.069 nan 8.210 nan 0.000 0.461 64 E N 2.206 122.421 120.200 0.026 0.000 6.822 64 E HA -0.083 4.267 4.350 0.000 0.000 0.220 64 E C -1.072 175.544 176.600 0.027 0.000 1.203 64 E CA 0.107 56.522 56.400 0.025 0.000 1.484 64 E CB -0.522 29.193 29.700 0.025 0.000 0.945 64 E HN 0.368 nan 8.360 nan 0.000 0.289 65 V N 1.062 120.993 119.914 0.027 0.000 2.611 65 V HA 0.072 4.192 4.120 0.000 0.000 0.286 65 V C 1.515 177.617 176.094 0.014 0.000 1.118 65 V CA -0.253 62.063 62.300 0.027 0.000 1.334 65 V CB 0.704 32.553 31.823 0.043 0.000 1.555 65 V HN 0.518 nan 8.190 nan 0.000 0.594 66 V N 0.171 120.092 119.914 0.010 0.000 2.511 66 V HA -0.323 3.798 4.120 0.000 0.000 0.257 66 V C 2.390 178.485 176.094 0.000 0.000 1.088 66 V CA 2.335 64.637 62.300 0.003 0.000 1.098 66 V CB -0.773 31.052 31.823 0.003 0.000 0.674 66 V HN 0.711 nan 8.190 nan 0.000 0.470 67 D N 0.832 121.234 120.400 0.003 0.000 2.585 67 D HA -0.228 4.412 4.640 0.000 0.000 0.190 67 D C 1.183 177.483 176.300 0.000 0.000 1.057 67 D CA 1.868 55.869 54.000 0.003 0.000 0.900 67 D CB -0.406 40.397 40.800 0.005 0.000 0.900 67 D HN 0.649 nan 8.370 nan 0.000 0.463 68 A N 1.258 124.077 122.820 -0.003 0.000 2.491 68 A HA 0.073 4.393 4.320 0.000 0.000 0.261 68 A C 0.256 177.831 177.584 -0.015 0.000 1.101 68 A CA -0.069 51.963 52.037 -0.009 0.000 0.772 68 A CB 0.331 19.322 19.000 -0.014 0.000 1.043 68 A HN -0.101 nan 8.150 nan 0.000 0.501 69 D N 1.777 122.171 120.400 -0.010 0.000 2.264 69 D HA 0.194 4.835 4.640 0.000 0.000 0.249 69 D C 0.335 176.615 176.300 -0.033 0.000 1.070 69 D CA 0.034 54.028 54.000 -0.011 0.000 0.912 69 D CB 0.779 41.587 40.800 0.013 0.000 1.193 69 D HN 0.622 nan 8.370 nan 0.000 0.427 70 Q N 1.793 121.547 119.800 -0.077 0.000 2.428 70 Q HA 0.031 4.371 4.340 0.000 0.000 0.276 70 Q C 0.432 176.324 176.000 -0.180 0.000 1.059 70 Q CA 0.420 56.075 55.803 -0.248 0.000 0.923 70 Q CB 0.624 29.101 28.738 -0.435 0.000 1.283 70 Q HN 0.578 nan 8.270 nan 0.000 0.447 71 H N -0.588 118.496 119.070 0.024 0.000 1.452 71 H HA -0.220 4.336 4.556 0.000 0.000 0.090 71 H C 0.215 175.552 175.328 0.015 0.000 0.644 71 H CA 0.519 56.586 56.048 0.031 0.000 1.901 71 H CB -1.485 28.303 29.762 0.045 0.000 2.257 71 H HN 0.840 nan 8.280 nan 0.000 0.961 72 A N 1.523 124.445 122.820 0.169 0.000 2.879 72 A HA 0.381 4.701 4.320 0.000 0.000 0.246 72 A C 0.699 178.309 177.584 0.044 0.000 1.921 72 A CA 1.306 53.389 52.037 0.077 0.000 1.626 72 A CB -1.400 17.636 19.000 0.060 0.000 0.790 72 A HN 1.192 nan 8.150 nan 0.000 0.625 73 A N 1.425 124.263 122.820 0.030 0.000 2.547 73 A HA 0.635 4.956 4.320 0.000 0.000 0.279 73 A C -0.823 176.761 177.584 -0.000 0.000 1.088 73 A CA -0.047 51.998 52.037 0.014 0.000 0.796 73 A CB 0.825 19.834 19.000 0.015 0.000 1.308 73 A HN 1.215 nan 8.150 nan 0.000 0.415 74 D N -0.346 120.053 120.400 -0.000 0.000 3.257 74 D HA 0.338 4.978 4.640 0.000 0.000 0.289 74 D C -0.229 176.071 176.300 -0.000 0.000 0.958 74 D CA 0.067 54.066 54.000 -0.001 0.000 0.772 74 D CB -0.285 40.511 40.800 -0.007 0.000 2.574 74 D HN 0.947 nan 8.370 nan 0.000 0.515 75 G N 0.035 108.840 108.800 0.008 0.000 5.001 75 G HA2 0.536 4.496 3.960 0.000 0.000 0.304 75 G HA3 0.536 4.496 3.960 0.000 0.000 0.304 75 G C 0.145 175.053 174.900 0.014 0.000 1.400 75 G CA -0.396 44.711 45.100 0.011 0.000 1.029 75 G HN 0.716 nan 8.290 nan 0.000 0.584 76 C N -0.883 118.419 119.300 0.004 0.000 2.596 76 C HA 0.541 5.002 4.460 0.000 0.000 0.372 76 C C 1.684 176.677 174.990 0.005 0.000 1.881 76 C CA -0.318 58.701 59.018 0.001 0.000 1.902 76 C CB 1.421 29.154 27.740 -0.011 0.000 1.922 76 C HN 0.602 nan 8.230 nan 0.000 0.495 77 E N -1.267 118.938 120.200 0.008 0.000 2.290 77 E HA 0.363 4.713 4.350 0.000 0.000 0.199 77 E C -0.397 176.231 176.600 0.046 0.000 0.912 77 E CA 0.236 56.659 56.400 0.038 0.000 0.924 77 E CB 0.568 30.297 29.700 0.048 0.000 0.901 77 E HN 0.455 nan 8.360 nan 0.000 0.487 78 L N -0.452 120.770 121.223 -0.001 0.000 2.671 78 L HA 0.393 4.734 4.340 0.000 0.000 0.259 78 L C -1.902 174.916 176.870 -0.088 0.000 1.021 78 L CA -0.859 53.946 54.840 -0.059 0.000 0.871 78 L CB 2.236 44.247 42.059 -0.081 0.000 1.472 78 L HN -0.292 nan 8.230 nan 0.000 0.410 79 V N 2.775 122.604 119.914 -0.140 0.000 2.604 79 V HA 0.594 4.714 4.120 0.000 0.000 0.305 79 V C -1.066 174.924 176.094 -0.172 0.000 1.043 79 V CA -0.516 61.694 62.300 -0.149 0.000 0.888 79 V CB 1.684 33.395 31.823 -0.187 0.000 0.995 79 V HN 0.589 nan 8.190 nan 0.000 0.429 80 L N 6.134 127.279 121.223 -0.130 0.000 2.401 80 L HA 0.613 4.953 4.340 0.000 0.000 0.263 80 L C -0.574 176.240 176.870 -0.093 0.000 1.004 80 L CA -0.038 54.733 54.840 -0.115 0.000 0.881 80 L CB 1.494 43.507 42.059 -0.077 0.000 1.219 80 L HN 0.469 nan 8.230 nan 0.000 0.441 81 V N 5.860 125.708 119.914 -0.111 0.000 2.461 81 V HA 0.348 4.468 4.120 0.000 0.000 0.275 81 V C 0.111 176.192 176.094 -0.022 0.000 1.047 81 V CA -0.365 61.893 62.300 -0.069 0.000 0.955 81 V CB 0.855 32.624 31.823 -0.090 0.000 0.988 81 V HN 0.623 nan 8.190 nan 0.000 0.471 82 L N 4.240 125.461 121.223 -0.003 0.000 2.346 82 L HA 1.090 5.430 4.340 0.000 0.000 0.276 82 L C 0.546 177.434 176.870 0.030 0.000 1.006 82 L CA -0.089 54.757 54.840 0.010 0.000 0.817 82 L CB 1.389 43.455 42.059 0.011 0.000 1.272 82 L HN 0.865 nan 8.230 nan 0.000 0.421 83 G N 1.086 109.898 108.800 0.020 0.000 2.247 83 G HA2 0.394 4.354 3.960 0.000 0.000 0.229 83 G HA3 0.394 4.354 3.960 0.000 0.000 0.229 83 G C -0.708 174.171 174.900 -0.035 0.000 1.345 83 G CA -0.260 44.845 45.100 0.009 0.000 1.100 83 G HN 0.959 nan 8.290 nan 0.000 0.473 84 G N -1.628 107.127 108.800 -0.075 0.000 3.209 84 G HA2 0.521 4.481 3.960 0.000 0.000 0.236 84 G HA3 0.521 4.481 3.960 0.000 0.000 0.236 84 G C 0.177 175.071 174.900 -0.009 0.000 1.329 84 G CA 0.923 45.980 45.100 -0.072 0.000 1.015 84 G HN 0.448 nan 8.290 nan 0.000 0.571 85 D N -0.309 120.079 120.400 -0.019 0.000 2.117 85 D HA -0.029 4.611 4.640 0.000 0.000 0.197 85 D C 2.561 178.901 176.300 0.067 0.000 0.987 85 D CA 1.687 55.705 54.000 0.030 0.000 0.829 85 D CB -0.509 40.304 40.800 0.023 0.000 0.961 85 D HN 0.394 nan 8.370 nan 0.000 0.460 86 G N -0.071 108.731 108.800 0.003 0.000 2.513 86 G HA2 -0.316 3.645 3.960 0.000 0.000 0.219 86 G HA3 -0.316 3.645 3.960 0.000 0.000 0.219 86 G C 1.645 176.579 174.900 0.057 0.000 1.160 86 G CA 1.956 47.061 45.100 0.007 0.000 0.767 86 G HN 0.313 nan 8.290 nan 0.000 0.571 87 T N 0.340 114.919 114.554 0.041 0.000 2.809 87 T HA -0.033 4.317 4.350 0.000 0.000 0.260 87 T C 1.999 176.753 174.700 0.090 0.000 1.039 87 T CA 0.861 63.014 62.100 0.087 0.000 1.141 87 T CB -0.395 68.523 68.868 0.084 0.000 0.869 87 T HN 0.223 nan 8.240 nan 0.000 0.437 88 F N 1.809 121.730 119.950 -0.049 0.000 2.147 88 F HA -0.141 4.386 4.527 0.000 0.000 0.301 88 F C 1.819 177.601 175.800 -0.030 0.000 1.084 88 F CA 1.178 59.125 58.000 -0.089 0.000 1.268 88 F CB -0.372 38.539 39.000 -0.149 0.000 1.009 88 F HN 0.048 nan 8.300 nan 0.000 0.486 89 L N -0.606 120.768 121.223 0.253 0.000 2.156 89 L HA -0.132 4.208 4.340 0.000 0.000 0.208 89 L C 2.689 179.634 176.870 0.124 0.000 1.095 89 L CA 0.864 55.833 54.840 0.214 0.000 0.770 89 L CB -0.610 41.554 42.059 0.174 0.000 0.914 89 L HN 0.015 nan 8.230 nan 0.000 0.439 90 R N 0.213 120.764 120.500 0.086 0.000 2.070 90 R HA -0.185 4.155 4.340 0.000 0.000 0.232 90 R C 2.369 178.685 176.300 0.027 0.000 1.138 90 R CA 1.660 57.801 56.100 0.069 0.000 0.936 90 R CB -0.430 29.909 30.300 0.065 0.000 0.839 90 R HN 0.344 nan 8.270 nan 0.000 0.429 91 A N 0.920 123.702 122.820 -0.063 0.000 1.884 91 A HA -0.241 4.079 4.320 0.000 0.000 0.219 91 A C 2.369 179.868 177.584 -0.142 0.000 1.197 91 A CA 2.267 54.214 52.037 -0.150 0.000 0.637 91 A CB -0.942 17.886 19.000 -0.288 0.000 0.827 91 A HN 0.550 nan 8.150 nan 0.000 0.450 92 A N -0.965 121.751 122.820 -0.173 0.000 1.892 92 A HA -0.193 4.128 4.320 0.000 0.000 0.218 92 A C 1.895 179.592 177.584 0.188 0.000 1.188 92 A CA 2.520 54.533 52.037 -0.040 0.000 0.631 92 A CB -1.165 17.898 19.000 0.105 0.000 0.822 92 A HN 0.655 nan 8.150 nan 0.000 0.447 93 E N -0.445 119.977 120.200 0.370 0.000 2.242 93 E HA -0.329 4.022 4.350 0.000 0.000 0.247 93 E C 1.830 178.596 176.600 0.277 0.000 1.056 93 E CA 2.169 58.872 56.400 0.504 0.000 0.999 93 E CB -1.217 28.658 29.700 0.292 0.000 0.891 93 E HN 0.588 nan 8.360 nan 0.000 0.512 94 L N 0.579 121.878 121.223 0.126 0.000 1.915 94 L HA -0.121 4.220 4.340 0.000 0.000 0.225 94 L C 2.929 179.789 176.870 -0.018 0.000 1.084 94 L CA 1.915 56.779 54.840 0.039 0.000 0.788 94 L CB -1.169 40.867 42.059 -0.038 0.000 0.892 94 L HN 0.511 nan 8.230 nan 0.000 0.434 95 A N 0.292 123.077 122.820 -0.059 0.000 2.164 95 A HA -0.370 3.951 4.320 0.000 0.000 0.226 95 A C 2.318 179.838 177.584 -0.106 0.000 1.232 95 A CA 2.828 54.812 52.037 -0.088 0.000 0.698 95 A CB -1.086 17.839 19.000 -0.125 0.000 0.828 95 A HN 0.644 nan 8.150 nan 0.000 0.508 96 R N -0.752 119.655 120.500 -0.155 0.000 2.161 96 R HA -0.033 4.307 4.340 0.000 0.000 0.213 96 R C 1.728 177.890 176.300 -0.231 0.000 1.055 96 R CA 1.258 57.186 56.100 -0.287 0.000 0.996 96 R CB -0.348 29.548 30.300 -0.673 0.000 0.901 96 R HN 0.491 nan 8.270 nan 0.000 0.456 97 N N 1.720 120.328 118.700 -0.153 0.000 2.028 97 N HA -0.155 4.586 4.740 0.000 0.000 0.194 97 N C 1.718 177.188 175.510 -0.067 0.000 1.050 97 N CA 2.144 55.141 53.050 -0.089 0.000 0.848 97 N CB -0.735 37.736 38.487 -0.027 0.000 1.038 97 N HN 0.391 nan 8.380 nan 0.000 0.423 98 A N 0.734 123.522 122.820 -0.053 0.000 2.178 98 A HA -0.010 4.310 4.320 0.000 0.000 0.218 98 A C 0.597 178.155 177.584 -0.043 0.000 1.157 98 A CA 1.081 53.095 52.037 -0.039 0.000 0.689 98 A CB -0.713 18.267 19.000 -0.033 0.000 0.787 98 A HN 0.447 nan 8.150 nan 0.000 0.465 99 S N -1.624 114.038 115.700 -0.063 0.000 3.484 99 S HA -0.162 4.308 4.470 0.000 0.000 0.384 99 S C -0.132 174.453 174.600 -0.024 0.000 0.932 99 S CA 0.999 59.167 58.200 -0.053 0.000 1.293 99 S CB -2.981 60.193 63.200 -0.044 0.000 0.919 99 S HN 1.756 nan 8.310 nan 0.000 0.540 100 I N -3.970 116.581 120.570 -0.030 0.000 2.994 100 I HA 0.869 5.039 4.170 0.000 0.000 0.306 100 I C -3.005 173.094 176.117 -0.031 0.000 1.195 100 I CA -3.334 57.957 61.300 -0.014 0.000 1.001 100 I CB 1.559 39.549 38.000 -0.017 0.000 1.244 100 I HN -0.107 nan 8.210 nan 0.000 0.437 101 P HA 0.175 nan 4.420 nan 0.000 0.267 101 P C -1.016 176.189 177.300 -0.159 0.000 1.201 101 P CA -0.092 62.983 63.100 -0.042 0.000 0.775 101 P CB 0.586 32.270 31.700 -0.028 0.000 0.854 102 V N 3.426 123.201 119.914 -0.231 0.000 2.638 102 V HA 0.489 4.610 4.120 0.000 0.000 0.306 102 V C -0.553 175.337 176.094 -0.340 0.000 1.052 102 V CA -0.549 61.499 62.300 -0.421 0.000 0.885 102 V CB 1.838 33.162 31.823 -0.832 0.000 0.999 102 V HN 0.320 nan 8.190 nan 0.000 0.424 103 L N 4.037 125.093 121.223 -0.278 0.000 2.439 103 L HA 0.936 5.276 4.340 0.000 0.000 0.270 103 L C -0.001 176.825 176.870 -0.073 0.000 0.972 103 L CA 0.085 54.836 54.840 -0.147 0.000 0.836 103 L CB 1.756 43.688 42.059 -0.212 0.000 1.255 103 L HN 0.738 nan 8.230 nan 0.000 0.404 104 G N 4.399 113.221 108.800 0.037 0.000 2.470 104 G HA2 0.627 4.587 3.960 0.000 0.000 0.320 104 G HA3 0.627 4.587 3.960 0.000 0.000 0.320 104 G C -1.497 173.409 174.900 0.010 0.000 1.245 104 G CA -0.506 44.640 45.100 0.076 0.000 0.935 104 G HN 0.505 nan 8.290 nan 0.000 0.476 105 V N 2.174 122.087 119.914 -0.002 0.000 2.581 105 V HA 0.450 4.570 4.120 0.000 0.000 0.303 105 V C -0.375 175.709 176.094 -0.017 0.000 1.041 105 V CA -1.382 60.909 62.300 -0.014 0.000 0.907 105 V CB 1.971 33.788 31.823 -0.011 0.000 0.994 105 V HN 0.656 nan 8.190 nan 0.000 0.442 106 N N 2.618 121.299 118.700 -0.031 0.000 2.457 106 N HA 0.443 5.184 4.740 0.000 0.000 0.250 106 N C 0.603 176.090 175.510 -0.037 0.000 0.982 106 N CA -0.297 52.728 53.050 -0.042 0.000 0.941 106 N CB 1.625 40.073 38.487 -0.066 0.000 1.120 106 N HN 0.640 nan 8.380 nan 0.000 0.505 107 L N 1.392 122.596 121.223 -0.032 0.000 1.993 107 L HA 0.086 4.426 4.340 0.000 0.000 0.206 107 L C 1.815 178.663 176.870 -0.035 0.000 1.074 107 L CA 1.323 56.149 54.840 -0.024 0.000 0.746 107 L CB -0.473 41.579 42.059 -0.011 0.000 0.896 107 L HN 0.503 nan 8.230 nan 0.000 0.435 108 G N -0.947 107.824 108.800 -0.049 0.000 2.968 108 G HA2 0.166 4.126 3.960 0.000 0.000 0.206 108 G HA3 0.166 4.126 3.960 0.000 0.000 0.206 108 G C 0.256 175.114 174.900 -0.070 0.000 2.051 108 G CA -0.451 44.617 45.100 -0.054 0.000 0.773 108 G HN -0.034 nan 8.290 nan 0.000 0.741 109 R N 0.398 120.850 120.500 -0.081 0.000 2.694 109 R HA 0.162 4.502 4.340 0.000 0.000 0.268 109 R C -0.042 176.182 176.300 -0.127 0.000 1.061 109 R CA -0.174 55.867 56.100 -0.099 0.000 1.133 109 R CB 0.593 30.835 30.300 -0.096 0.000 1.020 109 R HN 0.391 nan 8.270 nan 0.000 0.475 110 I N 0.701 121.174 120.570 -0.162 0.000 2.517 110 I HA 0.153 4.323 4.170 0.000 0.000 0.285 110 I C 1.183 177.136 176.117 -0.274 0.000 1.106 110 I CA 0.133 61.300 61.300 -0.221 0.000 1.402 110 I CB 0.331 38.172 38.000 -0.266 0.000 1.399 110 I HN 0.446 nan 8.210 nan 0.000 0.535 111 G N 4.005 112.659 108.800 -0.244 0.000 2.509 111 G HA2 0.519 4.479 3.960 0.000 0.000 0.328 111 G HA3 0.519 4.479 3.960 0.000 0.000 0.328 111 G C -0.137 174.586 174.900 -0.295 0.000 1.194 111 G CA -0.547 44.424 45.100 -0.215 0.000 0.967 111 G HN 0.534 nan 8.290 nan 0.000 0.488 112 F N -0.684 119.175 119.950 -0.152 0.000 2.569 112 F HA 0.195 4.723 4.527 0.000 0.000 0.295 112 F C 2.215 177.991 175.800 -0.040 0.000 1.115 112 F CA 0.655 58.581 58.000 -0.122 0.000 1.450 112 F CB 0.268 39.210 39.000 -0.096 0.000 1.107 112 F HN 0.162 nan 8.300 nan 0.000 0.563 113 L N -1.311 119.943 121.223 0.052 0.000 2.616 113 L HA 0.383 4.724 4.340 0.000 0.000 0.229 113 L C 0.969 177.583 176.870 -0.426 0.000 1.110 113 L CA -0.288 54.473 54.840 -0.131 0.000 0.884 113 L CB -0.519 41.139 42.059 -0.667 0.000 1.115 113 L HN -0.114 nan 8.230 nan 0.000 0.481 114 A N 0.324 123.019 122.820 -0.209 0.000 2.363 114 A HA 0.234 4.555 4.320 0.000 0.000 0.270 114 A C 0.929 178.473 177.584 -0.068 0.000 1.121 114 A CA -0.269 51.683 52.037 -0.143 0.000 0.800 114 A CB 0.564 19.506 19.000 -0.096 0.000 1.052 114 A HN 0.064 nan 8.150 nan 0.000 0.493 115 E N 0.281 120.457 120.200 -0.040 0.000 2.371 115 E HA 0.287 4.637 4.350 0.000 0.000 0.194 115 E C 0.557 177.144 176.600 -0.022 0.000 1.012 115 E CA 1.196 57.596 56.400 -0.001 0.000 0.860 115 E CB 0.314 30.021 29.700 0.012 0.000 0.811 115 E HN 0.818 nan 8.360 nan 0.000 0.502 116 A N -0.021 122.778 122.820 -0.034 0.000 2.564 116 A HA 0.555 4.875 4.320 0.000 0.000 0.291 116 A C -1.242 176.319 177.584 -0.040 0.000 1.102 116 A CA -0.720 51.296 52.037 -0.035 0.000 0.660 116 A CB 0.971 19.956 19.000 -0.026 0.000 1.283 116 A HN -0.037 nan 8.150 nan 0.000 0.430 117 E N -0.129 120.049 120.200 -0.036 0.000 2.222 117 E HA 0.568 4.918 4.350 0.000 0.000 0.267 117 E C 1.063 177.651 176.600 -0.020 0.000 0.963 117 E CA -0.145 56.234 56.400 -0.034 0.000 0.837 117 E CB 1.746 31.420 29.700 -0.042 0.000 1.183 117 E HN 0.870 nan 8.360 nan 0.000 0.403 118 A N 1.963 124.773 122.820 -0.017 0.000 1.997 118 A HA -0.258 4.062 4.320 0.000 0.000 0.221 118 A C 1.421 179.003 177.584 -0.003 0.000 1.172 118 A CA 1.693 53.726 52.037 -0.007 0.000 0.645 118 A CB -0.568 18.428 19.000 -0.005 0.000 0.813 118 A HN 0.698 nan 8.150 nan 0.000 0.454 119 E N -0.804 119.391 120.200 -0.007 0.000 2.527 119 E HA 0.170 4.521 4.350 0.000 0.000 0.204 119 E C 1.074 177.676 176.600 0.002 0.000 1.132 119 E CA 0.570 56.968 56.400 -0.003 0.000 0.905 119 E CB -0.197 29.498 29.700 -0.008 0.000 0.875 119 E HN 0.643 nan 8.360 nan 0.000 0.548 120 A N -0.420 122.404 122.820 0.005 0.000 2.606 120 A HA 0.178 4.498 4.320 0.000 0.000 0.230 120 A C 1.450 179.049 177.584 0.025 0.000 1.279 120 A CA -0.419 51.627 52.037 0.015 0.000 1.010 120 A CB -0.044 18.961 19.000 0.009 0.000 1.271 120 A HN 0.269 nan 8.150 nan 0.000 0.584 121 I N 0.754 121.335 120.570 0.018 0.000 2.761 121 I HA -0.252 3.919 4.170 0.000 0.000 0.266 121 I C 1.335 177.471 176.117 0.031 0.000 1.239 121 I CA 1.830 63.143 61.300 0.021 0.000 1.451 121 I CB -0.029 37.979 38.000 0.013 0.000 1.096 121 I HN 0.333 nan 8.210 nan 0.000 0.465 122 D N 0.474 120.893 120.400 0.031 0.000 2.085 122 D HA -0.074 4.566 4.640 0.000 0.000 0.199 122 D C 2.297 178.630 176.300 0.054 0.000 0.981 122 D CA 1.636 55.656 54.000 0.032 0.000 0.834 122 D CB -0.262 40.553 40.800 0.025 0.000 0.992 122 D HN 0.424 nan 8.370 nan 0.000 0.457 123 A N 0.239 123.104 122.820 0.075 0.000 1.873 123 A HA -0.114 4.207 4.320 0.000 0.000 0.215 123 A C 2.416 180.132 177.584 0.220 0.000 1.186 123 A CA 1.132 53.252 52.037 0.138 0.000 0.616 123 A CB -0.917 18.170 19.000 0.144 0.000 0.823 123 A HN 0.125 nan 8.150 nan 0.000 0.442 124 V N 0.147 120.146 119.914 0.142 0.000 2.231 124 V HA -0.323 3.797 4.120 0.000 0.000 0.250 124 V C 2.558 178.741 176.094 0.148 0.000 1.058 124 V CA 2.299 64.674 62.300 0.125 0.000 1.022 124 V CB -0.758 31.095 31.823 0.049 0.000 0.640 124 V HN 0.598 nan 8.190 nan 0.000 0.445 125 L N -0.665 120.613 121.223 0.093 0.000 2.265 125 L HA -0.207 4.133 4.340 0.000 0.000 0.215 125 L C 2.471 179.388 176.870 0.079 0.000 1.117 125 L CA 1.416 56.299 54.840 0.072 0.000 0.782 125 L CB -0.341 41.741 42.059 0.038 0.000 0.914 125 L HN 0.418 nan 8.230 nan 0.000 0.441 126 E N -1.247 119.002 120.200 0.083 0.000 2.158 126 E HA -0.163 4.187 4.350 0.000 0.000 0.191 126 E C 2.051 178.645 176.600 -0.010 0.000 0.982 126 E CA 0.587 56.995 56.400 0.014 0.000 0.823 126 E CB 0.202 29.884 29.700 -0.030 0.000 0.766 126 E HN 0.487 nan 8.360 nan 0.000 0.468 127 H N -1.084 118.029 119.070 0.072 0.000 2.482 127 H HA 0.010 4.567 4.556 0.000 0.000 0.286 127 H C 2.056 177.494 175.328 0.183 0.000 1.017 127 H CA 0.874 56.988 56.048 0.110 0.000 1.322 127 H CB 0.494 30.340 29.762 0.140 0.000 1.426 127 H HN 0.091 nan 8.280 nan 0.000 0.546 128 V N 0.610 120.696 119.914 0.288 0.000 2.307 128 V HA -0.202 3.918 4.120 0.000 0.000 0.245 128 V C 2.694 178.906 176.094 0.196 0.000 1.045 128 V CA 1.145 63.616 62.300 0.285 0.000 1.024 128 V CB -0.515 31.392 31.823 0.141 0.000 0.651 128 V HN 0.161 nan 8.190 nan 0.000 0.449 129 V N 0.391 120.364 119.914 0.099 0.000 2.287 129 V HA -0.279 3.841 4.120 0.000 0.000 0.248 129 V C 2.597 178.700 176.094 0.015 0.000 1.053 129 V CA 2.236 64.561 62.300 0.040 0.000 1.027 129 V CB -1.029 30.801 31.823 0.011 0.000 0.646 129 V HN 0.577 nan 8.190 nan 0.000 0.447 130 A N -2.137 120.682 122.820 -0.003 0.000 2.119 130 A HA -0.082 4.239 4.320 0.000 0.000 0.216 130 A C 1.502 179.031 177.584 -0.092 0.000 1.152 130 A CA 0.933 52.941 52.037 -0.050 0.000 0.708 130 A CB -0.332 18.619 19.000 -0.083 0.000 0.805 130 A HN 0.646 nan 8.150 nan 0.000 0.460 131 Q N -1.317 118.417 119.800 -0.111 0.000 2.503 131 Q HA -0.203 4.138 4.340 0.000 0.000 0.267 131 Q C 0.079 175.694 176.000 -0.642 0.000 1.030 131 Q CA 0.773 56.338 55.803 -0.397 0.000 1.041 131 Q CB -1.035 27.572 28.738 -0.219 0.000 1.406 131 Q HN 0.875 nan 8.270 nan 0.000 0.524 132 D N -0.776 119.410 120.400 -0.357 0.000 2.388 132 D HA 0.004 4.644 4.640 0.000 0.000 0.221 132 D C 0.238 176.512 176.300 -0.043 0.000 1.133 132 D CA -0.201 53.689 54.000 -0.184 0.000 0.831 132 D CB -0.143 40.636 40.800 -0.035 0.000 0.962 132 D HN 0.425 nan 8.370 nan 0.000 0.502 133 Y N 0.157 120.537 120.300 0.134 0.000 2.279 133 Y HA 0.482 5.032 4.550 0.001 0.000 0.350 133 Y C 0.689 176.637 175.900 0.081 0.000 1.288 133 Y CA -1.062 57.095 58.100 0.094 0.000 1.547 133 Y CB 0.184 38.690 38.460 0.076 0.000 1.381 133 Y HN -0.310 nan 8.280 nan 0.000 0.630 134 R N 0.264 120.950 120.500 0.311 0.000 2.474 134 R HA 0.670 5.011 4.340 0.000 0.000 0.295 134 R C -1.509 174.961 176.300 0.285 0.000 0.980 134 R CA -0.739 55.493 56.100 0.221 0.000 0.934 134 R CB 1.459 31.856 30.300 0.160 0.000 1.101 134 R HN 0.658 nan 8.270 nan 0.000 0.469 135 V N 2.560 122.612 119.914 0.230 0.000 2.630 135 V HA 0.476 4.596 4.120 0.000 0.000 0.305 135 V C -0.776 175.422 176.094 0.174 0.000 1.046 135 V CA -0.593 61.842 62.300 0.225 0.000 0.934 135 V CB 1.688 33.630 31.823 0.199 0.000 1.003 135 V HN 0.927 nan 8.190 nan 0.000 0.451 136 E N 0.795 121.109 120.200 0.190 0.000 2.349 136 E HA 0.341 4.691 4.350 0.000 0.000 0.290 136 E C -1.863 174.799 176.600 0.103 0.000 0.901 136 E CA -0.759 55.714 56.400 0.122 0.000 0.800 136 E CB 1.110 30.859 29.700 0.082 0.000 1.303 136 E HN 0.461 nan 8.360 nan 0.000 0.397 137 D N 2.801 123.241 120.400 0.068 0.000 2.412 137 D HA 0.145 4.785 4.640 0.000 0.000 0.257 137 D C -0.443 175.849 176.300 -0.014 0.000 1.217 137 D CA -0.023 54.010 54.000 0.054 0.000 0.897 137 D CB 0.516 41.341 40.800 0.042 0.000 1.132 137 D HN 0.201 nan 8.370 nan 0.000 0.493 138 R N 1.699 122.183 120.500 -0.026 0.000 2.486 138 R HA 0.364 4.704 4.340 0.000 0.000 0.286 138 R C -0.394 175.909 176.300 0.005 0.000 0.999 138 R CA -0.876 55.158 56.100 -0.111 0.000 0.993 138 R CB 0.722 30.875 30.300 -0.246 0.000 1.084 138 R HN 0.370 nan 8.270 nan 0.000 0.487 139 L N 2.309 123.528 121.223 -0.007 0.000 2.455 139 L HA 0.234 4.575 4.340 0.000 0.000 0.272 139 L C -0.538 176.388 176.870 0.093 0.000 1.174 139 L CA 1.142 56.004 54.840 0.036 0.000 0.869 139 L CB 0.714 42.782 42.059 0.016 0.000 1.130 139 L HN 0.629 nan 8.230 nan 0.000 0.474 140 T N 5.712 120.336 114.554 0.118 0.000 2.907 140 T HA 0.595 4.945 4.350 0.000 0.000 0.292 140 T C -0.188 174.614 174.700 0.170 0.000 1.043 140 T CA -0.540 61.674 62.100 0.189 0.000 1.003 140 T CB 2.032 71.023 68.868 0.206 0.000 1.084 140 T HN 0.406 nan 8.240 nan 0.000 0.483 141 L N 1.574 122.927 121.223 0.217 0.000 2.330 141 L HA 0.656 4.996 4.340 0.000 0.000 0.271 141 L C -0.594 176.400 176.870 0.206 0.000 1.013 141 L CA -0.820 54.120 54.840 0.167 0.000 0.816 141 L CB 1.780 43.917 42.059 0.131 0.000 1.287 141 L HN 0.586 nan 8.230 nan 0.000 0.435 142 D N 0.629 121.119 120.400 0.149 0.000 2.505 142 D HA 0.511 5.151 4.640 0.000 0.000 0.249 142 D C -1.433 174.932 176.300 0.108 0.000 1.082 142 D CA -0.121 53.971 54.000 0.153 0.000 0.839 142 D CB 2.515 43.385 40.800 0.116 0.000 1.317 142 D HN 0.109 nan 8.370 nan 0.000 0.497 143 V N 4.454 124.431 119.914 0.105 0.000 2.555 143 V HA 0.748 4.869 4.120 0.000 0.000 0.302 143 V C -0.754 175.373 176.094 0.056 0.000 1.038 143 V CA -0.457 61.883 62.300 0.066 0.000 0.887 143 V CB 1.619 33.471 31.823 0.048 0.000 0.991 143 V HN 0.450 nan 8.190 nan 0.000 0.434 144 V N 4.966 124.903 119.914 0.040 0.000 2.914 144 V HA 0.847 4.967 4.120 0.000 0.000 0.314 144 V C -0.964 175.141 176.094 0.017 0.000 1.084 144 V CA -0.596 61.721 62.300 0.030 0.000 0.963 144 V CB 2.046 33.885 31.823 0.028 0.000 1.025 144 V HN 0.608 nan 8.190 nan 0.000 0.432 145 V N 3.721 123.641 119.914 0.010 0.000 2.417 145 V HA 0.653 4.773 4.120 0.000 0.000 0.291 145 V C 0.002 176.098 176.094 0.003 0.000 1.024 145 V CA -0.541 61.761 62.300 0.003 0.000 0.861 145 V CB 1.492 33.312 31.823 -0.005 0.000 0.985 145 V HN 1.012 nan 8.190 nan 0.000 0.436 146 R N 3.547 124.048 120.500 0.001 0.000 2.451 146 R HA 0.543 4.883 4.340 0.000 0.000 0.307 146 R C -1.066 175.233 176.300 -0.002 0.000 0.965 146 R CA -0.449 55.651 56.100 0.001 0.000 0.865 146 R CB 1.756 32.058 30.300 0.003 0.000 1.174 146 R HN 0.841 nan 8.270 nan 0.000 0.455 147 Q N 1.939 121.737 119.800 -0.002 0.000 2.347 147 Q HA 0.373 4.713 4.340 0.000 0.000 0.271 147 Q C -0.180 175.818 176.000 -0.003 0.000 1.064 147 Q CA -0.076 55.725 55.803 -0.004 0.000 0.800 147 Q CB 1.904 30.639 28.738 -0.004 0.000 1.304 147 Q HN 0.881 nan 8.270 nan 0.000 0.438 148 G N 2.246 111.043 108.800 -0.004 0.000 2.371 148 G HA2 -0.194 3.766 3.960 0.000 0.000 0.299 148 G HA3 -0.194 3.766 3.960 0.000 0.000 0.299 148 G C 0.790 175.688 174.900 -0.003 0.000 1.014 148 G CA 0.781 45.879 45.100 -0.004 0.000 1.097 148 G HN 1.626 nan 8.290 nan 0.000 0.512 149 G N -0.846 107.952 108.800 -0.003 0.000 2.304 149 G HA2 -0.202 3.759 3.960 0.000 0.000 0.252 149 G HA3 -0.202 3.759 3.960 0.000 0.000 0.252 149 G C 0.628 175.528 174.900 -0.000 0.000 1.014 149 G CA 1.376 46.475 45.100 -0.002 0.000 0.619 149 G HN 1.990 nan 8.290 nan 0.000 0.525 150 R N 0.577 121.077 120.500 0.000 0.000 2.807 150 R HA 0.682 5.022 4.340 0.000 0.000 0.276 150 R C 0.065 176.367 176.300 0.003 0.000 0.979 150 R CA -1.306 54.795 56.100 0.002 0.000 0.928 150 R CB 1.029 31.330 30.300 0.002 0.000 1.191 150 R HN 0.329 nan 8.270 nan 0.000 0.471 151 I N 2.770 123.343 120.570 0.005 0.000 2.821 151 I HA -0.136 4.034 4.170 0.000 0.000 0.294 151 I C 1.382 177.502 176.117 0.004 0.000 1.210 151 I CA 0.298 61.602 61.300 0.007 0.000 1.430 151 I CB 0.810 38.816 38.000 0.010 0.000 1.356 151 I HN 0.595 nan 8.210 nan 0.000 0.563 152 V N 1.620 121.535 119.914 0.003 0.000 3.330 152 V HA 0.475 4.596 4.120 0.000 0.000 0.309 152 V C 0.027 176.119 176.094 -0.002 0.000 1.481 152 V CA -0.111 62.189 62.300 -0.000 0.000 1.068 152 V CB 0.140 31.961 31.823 -0.003 0.000 0.935 152 V HN 0.881 nan 8.190 nan 0.000 0.453 153 N N 1.362 120.063 118.700 0.001 0.000 3.545 153 N HA 0.451 5.191 4.740 0.000 0.000 0.227 153 N C -1.570 173.947 175.510 0.010 0.000 1.380 153 N CA -0.241 52.809 53.050 0.000 0.000 0.892 153 N CB 2.417 40.897 38.487 -0.012 0.000 1.441 153 N HN 0.649 nan 8.380 nan 0.000 0.497 154 R N 0.403 120.915 120.500 0.019 0.000 2.663 154 R HA 0.799 5.139 4.340 0.000 0.000 0.267 154 R C -1.103 175.234 176.300 0.062 0.000 1.038 154 R CA -0.645 55.480 56.100 0.042 0.000 0.886 154 R CB 1.017 31.348 30.300 0.051 0.000 1.249 154 R HN 0.584 nan 8.270 nan 0.000 0.463 155 G N 1.185 110.038 108.800 0.089 0.000 2.663 155 G HA2 0.673 4.634 3.960 0.000 0.000 0.299 155 G HA3 0.673 4.634 3.960 0.000 0.000 0.299 155 G C -1.993 173.031 174.900 0.207 0.000 1.372 155 G CA -0.625 44.535 45.100 0.101 0.000 0.781 155 G HN 0.759 nan 8.290 nan 0.000 0.491 156 W N -1.231 120.092 121.300 0.038 0.000 3.146 156 W HA 0.791 5.452 4.660 0.001 0.000 0.319 156 W C -1.223 175.336 176.519 0.066 0.000 1.258 156 W CA -1.121 56.253 57.345 0.049 0.000 1.189 156 W CB 1.198 30.686 29.460 0.047 0.000 1.412 156 W HN 1.447 nan 8.180 nan 0.000 0.567 157 A N 2.183 125.126 122.820 0.204 0.000 2.572 157 A HA 0.647 4.967 4.320 0.000 0.000 0.295 157 A C -1.143 176.604 177.584 0.272 0.000 1.072 157 A CA -0.359 51.653 52.037 -0.043 0.000 0.691 157 A CB 2.033 21.011 19.000 -0.036 0.000 1.291 157 A HN 1.027 nan 8.150 nan 0.000 0.404 158 L N 0.587 121.943 121.223 0.222 0.000 2.500 158 L HA 0.382 4.722 4.340 0.000 0.000 0.219 158 L C 1.051 178.045 176.870 0.207 0.000 1.057 158 L CA 1.464 56.503 54.840 0.331 0.000 0.854 158 L CB -0.052 42.282 42.059 0.459 0.000 1.078 158 L HN 0.717 nan 8.230 nan 0.000 0.480 159 N N -0.709 118.074 118.700 0.139 0.000 2.660 159 N HA 0.183 4.923 4.740 0.000 0.000 0.231 159 N C -0.589 174.969 175.510 0.080 0.000 1.022 159 N CA 0.604 53.717 53.050 0.105 0.000 1.178 159 N CB 0.370 38.918 38.487 0.102 0.000 1.536 159 N HN 0.317 nan 8.380 nan 0.000 0.582 160 E N -0.793 119.450 120.200 0.072 0.000 2.343 160 E HA 0.535 4.886 4.350 0.000 0.000 0.270 160 E C -1.385 175.254 176.600 0.065 0.000 0.895 160 E CA -0.774 55.671 56.400 0.075 0.000 0.767 160 E CB 2.912 32.676 29.700 0.108 0.000 1.248 160 E HN -0.181 nan 8.360 nan 0.000 0.440 161 V N 1.470 121.424 119.914 0.066 0.000 2.357 161 V HA 0.435 4.555 4.120 0.000 0.000 0.284 161 V C -0.560 175.590 176.094 0.094 0.000 1.018 161 V CA -0.649 61.692 62.300 0.068 0.000 0.841 161 V CB 1.454 33.307 31.823 0.051 0.000 0.991 161 V HN 0.651 nan 8.190 nan 0.000 0.437 162 S N 5.771 121.560 115.700 0.148 0.000 2.474 162 S HA 0.523 4.993 4.470 0.000 0.000 0.320 162 S C -0.701 174.018 174.600 0.198 0.000 1.067 162 S CA -0.561 57.751 58.200 0.187 0.000 1.127 162 S CB 0.441 63.817 63.200 0.293 0.000 0.971 162 S HN 0.636 nan 8.310 nan 0.000 0.472 163 L N 5.471 126.774 121.223 0.133 0.000 2.313 163 L HA 0.589 4.929 4.340 0.000 0.000 0.282 163 L C -0.296 176.662 176.870 0.146 0.000 1.092 163 L CA 0.653 55.564 54.840 0.119 0.000 0.831 163 L CB 0.555 42.662 42.059 0.079 0.000 1.159 163 L HN 0.623 nan 8.230 nan 0.000 0.442 164 E N 3.771 124.075 120.200 0.174 0.000 2.266 164 E HA 0.325 4.676 4.350 0.000 0.000 0.268 164 E C -1.076 175.612 176.600 0.147 0.000 0.879 164 E CA -1.105 55.408 56.400 0.189 0.000 0.762 164 E CB 1.764 31.630 29.700 0.277 0.000 1.199 164 E HN 0.615 nan 8.360 nan 0.000 0.422 165 K N 0.549 121.026 120.400 0.128 0.000 2.382 165 K HA 0.217 4.537 4.320 0.000 0.000 0.275 165 K C 0.817 177.477 176.600 0.101 0.000 1.009 165 K CA -0.034 56.318 56.287 0.109 0.000 0.970 165 K CB 0.798 33.359 32.500 0.101 0.000 0.934 165 K HN 0.590 nan 8.250 nan 0.000 0.479 166 G N 3.299 112.151 108.800 0.088 0.000 2.616 166 G HA2 -0.036 3.925 3.960 0.000 0.000 0.215 166 G HA3 -0.036 3.925 3.960 0.000 0.000 0.215 166 G C -1.417 173.496 174.900 0.022 0.000 1.284 166 G CA 0.006 45.142 45.100 0.061 0.000 0.823 166 G HN 0.605 nan 8.290 nan 0.000 0.569 167 P HA 0.300 nan 4.420 nan 0.000 0.271 167 P C 0.587 177.868 177.300 -0.032 0.000 1.233 167 P CA -0.478 62.568 63.100 -0.090 0.000 0.789 167 P CB 0.726 32.275 31.700 -0.251 0.000 0.951 168 R N 0.520 121.002 120.500 -0.030 0.000 2.119 168 R HA 0.097 4.437 4.340 0.000 0.000 0.222 168 R C 0.684 176.985 176.300 0.000 0.000 1.088 168 R CA 0.983 57.081 56.100 -0.005 0.000 0.984 168 R CB -0.973 29.323 30.300 -0.006 0.000 0.884 168 R HN 0.496 nan 8.270 nan 0.000 0.447 169 L N -2.958 118.258 121.223 -0.012 0.000 2.319 169 L HA 0.748 5.088 4.340 0.000 0.000 0.267 169 L C 0.369 177.252 176.870 0.021 0.000 1.011 169 L CA -0.064 54.778 54.840 0.003 0.000 0.818 169 L CB 1.317 43.376 42.059 0.000 0.000 1.316 169 L HN 0.403 nan 8.230 nan 0.000 0.432 170 G N 0.824 109.643 108.800 0.031 0.000 2.568 170 G HA2 -0.018 3.942 3.960 0.000 0.000 0.222 170 G HA3 -0.018 3.942 3.960 0.000 0.000 0.222 170 G C -1.157 173.776 174.900 0.055 0.000 1.321 170 G CA -0.159 44.971 45.100 0.051 0.000 0.893 170 G HN 1.032 nan 8.290 nan 0.000 0.569 171 V N 0.065 120.023 119.914 0.074 0.000 3.178 171 V HA 0.702 4.822 4.120 0.000 0.000 0.302 171 V C -0.571 175.579 176.094 0.093 0.000 1.262 171 V CA -0.685 61.659 62.300 0.073 0.000 1.030 171 V CB 1.962 33.812 31.823 0.045 0.000 1.074 171 V HN 1.145 nan 8.190 nan 0.000 0.438 172 L N 3.017 124.300 121.223 0.100 0.000 2.282 172 L HA 0.781 5.121 4.340 0.000 0.000 0.288 172 L C 0.276 177.197 176.870 0.084 0.000 1.033 172 L CA 0.022 54.918 54.840 0.094 0.000 0.807 172 L CB 1.082 43.201 42.059 0.101 0.000 1.209 172 L HN 0.837 nan 8.230 nan 0.000 0.423 173 G N 4.198 113.025 108.800 0.045 0.000 2.367 173 G HA2 0.558 4.518 3.960 0.000 0.000 0.314 173 G HA3 0.558 4.518 3.960 0.000 0.000 0.314 173 G C -1.353 173.533 174.900 -0.023 0.000 1.130 173 G CA -0.318 44.795 45.100 0.022 0.000 0.864 173 G HN 0.475 nan 8.290 nan 0.000 0.486 174 V N 1.797 121.653 119.914 -0.097 0.000 2.891 174 V HA 0.411 4.532 4.120 0.000 0.000 0.304 174 V C -0.763 175.140 176.094 -0.317 0.000 1.171 174 V CA -0.572 61.624 62.300 -0.173 0.000 0.943 174 V CB 2.419 34.157 31.823 -0.143 0.000 1.037 174 V HN 0.630 nan 8.190 nan 0.000 0.427 175 V N 5.442 125.221 119.914 -0.225 0.000 2.448 175 V HA 0.535 4.655 4.120 0.000 0.000 0.295 175 V C -0.318 175.667 176.094 -0.181 0.000 1.025 175 V CA -0.685 61.479 62.300 -0.226 0.000 0.859 175 V CB 1.913 33.659 31.823 -0.129 0.000 0.988 175 V HN 0.566 nan 8.190 nan 0.000 0.431 176 V N 4.735 124.534 119.914 -0.191 0.000 2.370 176 V HA 0.441 4.562 4.120 0.000 0.000 0.279 176 V C 0.094 176.164 176.094 -0.040 0.000 1.029 176 V CA -0.372 61.875 62.300 -0.088 0.000 0.870 176 V CB 1.506 33.307 31.823 -0.036 0.000 0.984 176 V HN 0.956 nan 8.190 nan 0.000 0.451 177 E N 5.567 125.754 120.200 -0.023 0.000 2.199 177 E HA 0.590 4.940 4.350 0.000 0.000 0.269 177 E C -1.632 174.971 176.600 0.004 0.000 0.899 177 E CA -0.704 55.689 56.400 -0.012 0.000 0.772 177 E CB 2.097 31.787 29.700 -0.018 0.000 1.155 177 E HN 0.621 nan 8.360 nan 0.000 0.408 178 I N 3.462 124.037 120.570 0.009 0.000 2.436 178 I HA 0.134 4.304 4.170 0.000 0.000 0.289 178 I C -0.689 175.434 176.117 0.010 0.000 1.010 178 I CA -0.563 60.746 61.300 0.016 0.000 1.098 178 I CB 1.563 39.578 38.000 0.026 0.000 1.266 178 I HN 0.614 nan 8.210 nan 0.000 0.434 179 D N 5.943 126.349 120.400 0.010 0.000 2.740 179 D HA -0.198 4.443 4.640 0.000 0.000 0.231 179 D C 1.002 177.303 176.300 0.003 0.000 1.194 179 D CA 1.714 55.718 54.000 0.007 0.000 0.673 179 D CB -0.607 40.197 40.800 0.007 0.000 0.995 179 D HN 1.114 nan 8.370 nan 0.000 0.411 180 G N -0.797 108.003 108.800 0.001 0.000 2.358 180 G HA2 -0.318 3.642 3.960 0.000 0.000 0.224 180 G HA3 -0.318 3.642 3.960 0.000 0.000 0.224 180 G C 0.362 175.258 174.900 -0.007 0.000 1.073 180 G CA 0.204 45.302 45.100 -0.003 0.000 0.635 180 G HN 0.433 nan 8.290 nan 0.000 0.509 181 R N 1.433 121.928 120.500 -0.008 0.000 2.668 181 R HA 0.562 4.902 4.340 0.000 0.000 0.279 181 R C -2.622 173.668 176.300 -0.016 0.000 0.976 181 R CA -1.946 54.147 56.100 -0.013 0.000 0.978 181 R CB 1.549 31.841 30.300 -0.014 0.000 1.133 181 R HN 0.288 nan 8.270 nan 0.000 0.484 182 P HA 0.091 nan 4.420 nan 0.000 0.278 182 P C 0.110 177.393 177.300 -0.029 0.000 1.238 182 P CA -0.194 62.888 63.100 -0.030 0.000 0.794 182 P CB 1.495 33.173 31.700 -0.037 0.000 0.955 183 V N 1.052 120.952 119.914 -0.022 0.000 3.473 183 V HA 0.231 4.351 4.120 0.000 0.000 0.253 183 V C 0.201 176.292 176.094 -0.006 0.000 1.340 183 V CA 0.821 63.109 62.300 -0.019 0.000 1.103 183 V CB 0.505 32.339 31.823 0.017 0.000 0.881 183 V HN 0.626 nan 8.190 nan 0.000 0.451 184 S N -0.146 115.561 115.700 0.011 0.000 2.548 184 S HA 0.763 5.234 4.470 0.000 0.000 0.278 184 S C -0.828 173.680 174.600 -0.153 0.000 1.150 184 S CA 0.116 58.352 58.200 0.061 0.000 0.907 184 S CB 1.679 65.115 63.200 0.394 0.000 1.108 184 S HN 0.633 nan 8.310 nan 0.000 0.459 185 A N 2.915 125.669 122.820 -0.109 0.000 2.303 185 A HA 0.969 5.289 4.320 0.000 0.000 0.320 185 A C -0.830 176.698 177.584 -0.093 0.000 1.192 185 A CA -0.523 51.377 52.037 -0.228 0.000 0.821 185 A CB 0.050 18.989 19.000 -0.102 0.000 1.188 185 A HN 0.933 nan 8.150 nan 0.000 0.492 186 F N 0.087 120.069 119.950 0.052 0.000 2.779 186 F HA 0.792 5.320 4.527 0.000 0.000 0.316 186 F C 0.151 175.986 175.800 0.059 0.000 1.164 186 F CA -1.052 56.987 58.000 0.065 0.000 0.924 186 F CB 0.788 39.834 39.000 0.077 0.000 1.348 186 F HN 0.715 nan 8.300 nan 0.000 0.467 187 G N -0.402 108.631 108.800 0.388 0.000 2.356 187 G HA2 0.631 4.591 3.960 0.000 0.000 0.322 187 G HA3 0.631 4.591 3.960 0.000 0.000 0.322 187 G C -0.948 174.152 174.900 0.333 0.000 1.125 187 G CA -0.310 44.951 45.100 0.268 0.000 0.885 187 G HN 1.434 nan 8.290 nan 0.000 0.467 188 C N 0.205 119.667 119.300 0.271 0.000 3.316 188 C HA 0.625 5.085 4.460 0.000 0.000 0.360 188 C C 0.497 175.568 174.990 0.134 0.000 1.560 188 C CA -0.766 58.372 59.018 0.200 0.000 1.229 188 C CB 1.357 29.267 27.740 0.283 0.000 1.823 188 C HN 0.493 nan 8.230 nan 0.000 0.440 189 D N 0.398 120.855 120.400 0.096 0.000 2.323 189 D HA 0.426 5.067 4.640 0.000 0.000 0.209 189 D C 1.020 177.383 176.300 0.106 0.000 0.973 189 D CA 2.106 56.161 54.000 0.092 0.000 0.874 189 D CB 0.411 41.257 40.800 0.077 0.000 0.930 189 D HN 1.222 nan 8.370 nan 0.000 0.521 190 G N -1.409 107.459 108.800 0.113 0.000 2.351 190 G HA2 0.327 4.288 3.960 0.000 0.000 0.279 190 G HA3 0.327 4.288 3.960 0.000 0.000 0.279 190 G C -1.895 173.071 174.900 0.110 0.000 1.297 190 G CA -0.498 44.671 45.100 0.114 0.000 0.886 190 G HN -0.012 nan 8.290 nan 0.000 0.493 191 V N 0.341 120.305 119.914 0.083 0.000 2.891 191 V HA 0.567 4.688 4.120 0.000 0.000 0.304 191 V C -1.012 175.099 176.094 0.028 0.000 1.171 191 V CA -0.883 61.457 62.300 0.067 0.000 0.943 191 V CB 1.858 33.747 31.823 0.111 0.000 1.037 191 V HN 0.756 nan 8.190 nan 0.000 0.427 192 L N 4.265 125.478 121.223 -0.017 0.000 2.287 192 L HA 0.583 4.924 4.340 0.000 0.000 0.287 192 L C -0.194 176.680 176.870 0.007 0.000 1.022 192 L CA -0.391 54.435 54.840 -0.024 0.000 0.814 192 L CB 1.579 43.576 42.059 -0.103 0.000 1.217 192 L HN 0.467 nan 8.230 nan 0.000 0.420 193 V N 2.712 122.643 119.914 0.029 0.000 2.318 193 V HA 0.416 4.537 4.120 0.000 0.000 0.271 193 V C 0.468 176.585 176.094 0.037 0.000 1.030 193 V CA -0.267 62.054 62.300 0.034 0.000 0.844 193 V CB 1.246 33.094 31.823 0.043 0.000 1.015 193 V HN 0.872 nan 8.190 nan 0.000 0.460 194 S N 3.497 119.215 115.700 0.029 0.000 2.607 194 S HA 0.640 5.110 4.470 0.000 0.000 0.303 194 S C 0.027 174.646 174.600 0.032 0.000 1.086 194 S CA -0.303 57.917 58.200 0.034 0.000 0.995 194 S CB 2.022 65.237 63.200 0.025 0.000 1.084 194 S HN 0.691 nan 8.310 nan 0.000 0.507 195 T N 3.534 118.110 114.554 0.036 0.000 2.874 195 T HA 0.364 4.714 4.350 0.000 0.000 0.281 195 T C -1.730 172.965 174.700 -0.008 0.000 0.994 195 T CA -1.346 60.769 62.100 0.026 0.000 1.015 195 T CB 1.096 69.994 68.868 0.051 0.000 1.028 195 T HN 0.447 nan 8.240 nan 0.000 0.523 196 P HA -0.066 nan 4.420 nan 0.000 0.215 196 P C 1.505 178.725 177.300 -0.132 0.000 1.153 196 P CA 1.210 64.262 63.100 -0.079 0.000 0.853 196 P CB -0.025 31.616 31.700 -0.097 0.000 0.788 197 T N -1.213 113.265 114.554 -0.127 0.000 2.803 197 T HA -0.107 4.243 4.350 0.000 0.000 0.269 197 T C 1.848 176.504 174.700 -0.074 0.000 1.052 197 T CA 1.753 63.775 62.100 -0.131 0.000 1.136 197 T CB -1.152 67.676 68.868 -0.067 0.000 0.864 197 T HN 0.228 nan 8.240 nan 0.000 0.467 198 G N 0.940 109.728 108.800 -0.021 0.000 2.985 198 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 198 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 198 G C 1.414 176.321 174.900 0.012 0.000 1.165 198 G CA 0.507 45.615 45.100 0.013 0.000 0.776 198 G HN 0.584 nan 8.290 nan 0.000 0.541 199 S N -1.265 114.427 115.700 -0.013 0.000 2.650 199 S HA 0.073 4.543 4.470 0.000 0.000 0.219 199 S C 1.625 176.279 174.600 0.089 0.000 0.960 199 S CA 0.968 59.192 58.200 0.039 0.000 0.925 199 S CB 0.194 63.412 63.200 0.030 0.000 0.775 199 S HN 0.058 nan 8.310 nan 0.000 0.525 200 T N 0.533 115.073 114.554 -0.024 0.000 3.015 200 T HA 0.558 4.908 4.350 0.000 0.000 0.250 200 T C 1.266 175.957 174.700 -0.014 0.000 1.057 200 T CA 0.560 62.564 62.100 -0.161 0.000 1.066 200 T CB 0.012 68.515 68.868 -0.610 0.000 0.959 200 T HN 0.588 nan 8.240 nan 0.000 0.488 201 A N 0.293 123.151 122.820 0.062 0.000 3.893 201 A HA 0.386 4.706 4.320 0.000 0.000 0.178 201 A C 1.419 179.158 177.584 0.259 0.000 1.767 201 A CA -0.020 52.095 52.037 0.130 0.000 1.675 201 A CB -1.182 17.882 19.000 0.107 0.000 1.358 201 A HN 0.298 nan 8.150 nan 0.000 0.477 202 Y N 0.605 120.949 120.300 0.073 0.000 2.224 202 Y HA -0.104 4.447 4.550 0.000 0.000 0.289 202 Y C 2.677 178.627 175.900 0.084 0.000 1.146 202 Y CA 1.192 59.333 58.100 0.069 0.000 1.182 202 Y CB -1.065 37.414 38.460 0.032 0.000 0.983 202 Y HN 0.413 nan 8.280 nan 0.000 0.524 203 A N -0.392 122.485 122.820 0.094 0.000 1.940 203 A HA -0.248 4.072 4.320 0.000 0.000 0.219 203 A C 2.273 179.881 177.584 0.041 0.000 1.176 203 A CA 1.594 53.621 52.037 -0.017 0.000 0.631 203 A CB -1.557 17.452 19.000 0.015 0.000 0.814 203 A HN 0.544 nan 8.150 nan 0.000 0.446 204 F N 1.060 121.012 119.950 0.004 0.000 2.113 204 F HA -0.140 4.387 4.527 0.000 0.000 0.297 204 F C 2.579 178.371 175.800 -0.014 0.000 1.103 204 F CA 1.844 59.841 58.000 -0.005 0.000 1.248 204 F CB -0.269 38.758 39.000 0.045 0.000 0.999 204 F HN 0.200 nan 8.300 nan 0.000 0.475 205 S N 0.468 116.344 115.700 0.293 0.000 2.365 205 S HA -0.211 4.259 4.470 0.000 0.000 0.225 205 S C 2.005 176.610 174.600 0.009 0.000 1.039 205 S CA 1.214 59.545 58.200 0.217 0.000 1.033 205 S CB -0.889 62.520 63.200 0.350 0.000 0.887 205 S HN 0.487 nan 8.310 nan 0.000 0.447 206 A N 0.083 122.858 122.820 -0.075 0.000 2.261 206 A HA 0.464 4.784 4.320 0.000 0.000 0.208 206 A C 1.539 179.006 177.584 -0.195 0.000 1.223 206 A CA 0.865 52.798 52.037 -0.172 0.000 0.833 206 A CB -0.944 17.869 19.000 -0.311 0.000 0.830 206 A HN 0.932 nan 8.150 nan 0.000 0.483 207 G N -2.263 106.390 108.800 -0.245 0.000 2.159 207 G HA2 -0.028 3.933 3.960 0.000 0.000 0.227 207 G HA3 -0.028 3.933 3.960 0.000 0.000 0.227 207 G C 0.696 175.419 174.900 -0.295 0.000 0.986 207 G CA 0.137 45.059 45.100 -0.296 0.000 0.651 207 G HN 1.365 nan 8.290 nan 0.000 0.523 208 G N 0.345 108.995 108.800 -0.250 0.000 2.599 208 G HA2 0.645 4.605 3.960 0.000 0.000 0.264 208 G HA3 0.645 4.605 3.960 0.000 0.000 0.264 208 G C -1.419 173.387 174.900 -0.157 0.000 1.200 208 G CA -0.255 44.748 45.100 -0.162 0.000 0.896 208 G HN 0.314 nan 8.290 nan 0.000 0.536 209 P HA 0.337 nan 4.420 nan 0.000 0.278 209 P C -0.393 176.982 177.300 0.124 0.000 1.266 209 P CA -0.504 62.600 63.100 0.006 0.000 0.807 209 P CB 1.613 33.324 31.700 0.017 0.000 1.094 210 V N 1.262 121.316 119.914 0.233 0.000 2.439 210 V HA 0.423 4.543 4.120 0.000 0.000 0.282 210 V C -0.916 175.373 176.094 0.324 0.000 1.039 210 V CA -0.573 61.909 62.300 0.303 0.000 0.913 210 V CB 0.390 32.446 31.823 0.388 0.000 0.983 210 V HN 0.217 nan 8.190 nan 0.000 0.460 211 L N 7.238 128.564 121.223 0.172 0.000 2.329 211 L HA 0.549 4.890 4.340 0.000 0.000 0.279 211 L C -0.092 176.763 176.870 -0.025 0.000 1.014 211 L CA -0.298 54.636 54.840 0.158 0.000 0.814 211 L CB 1.767 43.844 42.059 0.029 0.000 1.257 211 L HN 0.715 nan 8.230 nan 0.000 0.424 212 W N 4.412 125.495 121.300 -0.361 0.000 2.190 212 W HA 0.123 4.783 4.660 0.000 0.000 0.330 212 W C -1.339 174.837 176.519 -0.573 0.000 1.299 212 W CA -1.165 55.796 57.345 -0.640 0.000 1.215 212 W CB 1.194 30.465 29.460 -0.314 0.000 1.147 212 W HN 0.492 nan 8.180 nan 0.000 0.563 213 P HA -0.232 nan 4.420 nan 0.000 0.215 213 P C 1.098 178.243 177.300 -0.258 0.000 1.153 213 P CA 2.122 64.953 63.100 -0.450 0.000 0.853 213 P CB 0.073 31.485 31.700 -0.481 0.000 0.788 214 D N -0.767 119.541 120.400 -0.154 0.000 2.218 214 D HA -0.110 4.530 4.640 0.000 0.000 0.204 214 D C 0.937 177.200 176.300 -0.063 0.000 0.976 214 D CA 0.333 54.279 54.000 -0.091 0.000 0.853 214 D CB -1.302 39.482 40.800 -0.028 0.000 0.939 214 D HN 0.079 nan 8.370 nan 0.000 0.481 215 L N 1.303 122.500 121.223 -0.044 0.000 2.529 215 L HA 0.019 4.359 4.340 0.000 0.000 0.287 215 L C 0.060 176.909 176.870 -0.035 0.000 1.241 215 L CA 0.416 55.239 54.840 -0.028 0.000 0.857 215 L CB 0.241 42.293 42.059 -0.012 0.000 1.113 215 L HN -0.021 nan 8.230 nan 0.000 0.504 216 E N 5.018 125.205 120.200 -0.022 0.000 2.173 216 E HA 0.596 4.947 4.350 0.000 0.000 0.249 216 E C -0.757 175.839 176.600 -0.006 0.000 0.923 216 E CA -0.292 56.099 56.400 -0.014 0.000 0.754 216 E CB 0.930 30.625 29.700 -0.009 0.000 1.177 216 E HN 0.735 nan 8.360 nan 0.000 0.430 217 A N 3.066 125.883 122.820 -0.004 0.000 2.557 217 A HA 0.749 5.069 4.320 0.000 0.000 0.292 217 A C -1.335 176.255 177.584 0.010 0.000 1.139 217 A CA -0.661 51.379 52.037 0.004 0.000 0.665 217 A CB 1.197 20.199 19.000 0.003 0.000 1.285 217 A HN 0.422 nan 8.150 nan 0.000 0.433 218 I N 0.384 120.964 120.570 0.016 0.000 2.498 218 I HA 0.479 4.649 4.170 0.000 0.000 0.290 218 I C -1.239 174.891 176.117 0.021 0.000 1.032 218 I CA -0.730 60.583 61.300 0.022 0.000 1.073 218 I CB 1.974 39.991 38.000 0.029 0.000 1.251 218 I HN 0.574 nan 8.210 nan 0.000 0.426 219 L N 8.013 129.247 121.223 0.019 0.000 2.322 219 L HA 0.712 5.052 4.340 0.000 0.000 0.281 219 L C -1.137 175.741 176.870 0.014 0.000 1.014 219 L CA -0.412 54.437 54.840 0.014 0.000 0.815 219 L CB 1.762 43.825 42.059 0.008 0.000 1.247 219 L HN 0.320 nan 8.230 nan 0.000 0.421 220 V N 5.685 125.607 119.914 0.013 0.000 2.483 220 V HA 0.553 4.673 4.120 0.000 0.000 0.297 220 V C -0.789 175.300 176.094 -0.008 0.000 1.027 220 V CA -0.592 61.720 62.300 0.019 0.000 0.855 220 V CB 1.923 33.776 31.823 0.050 0.000 0.995 220 V HN 0.526 nan 8.190 nan 0.000 0.424 221 V N 7.348 127.243 119.914 -0.031 0.000 2.357 221 V HA 0.371 4.491 4.120 0.000 0.000 0.281 221 V C -2.335 173.714 176.094 -0.074 0.000 1.015 221 V CA -1.825 60.426 62.300 -0.083 0.000 0.827 221 V CB 2.049 33.800 31.823 -0.120 0.000 1.018 221 V HN 0.698 nan 8.190 nan 0.000 0.432 222 P HA 0.012 nan 4.420 nan 0.000 0.264 222 P C -0.383 176.841 177.300 -0.126 0.000 1.193 222 P CA 0.266 63.344 63.100 -0.036 0.000 0.763 222 P CB 0.498 32.091 31.700 -0.179 0.000 0.810 223 N N 3.962 122.615 118.700 -0.079 0.000 2.406 223 N HA 0.020 4.760 4.740 0.000 0.000 0.251 223 N C -0.204 175.262 175.510 -0.072 0.000 1.069 223 N CA -0.401 52.585 53.050 -0.107 0.000 0.947 223 N CB -0.357 38.077 38.487 -0.087 0.000 1.111 223 N HN 0.213 nan 8.380 nan 0.000 0.497 224 N N 1.387 120.026 118.700 -0.102 0.000 2.688 224 N HA -0.206 4.534 4.740 0.000 0.000 0.258 224 N C -1.049 174.405 175.510 -0.092 0.000 1.016 224 N CA 0.740 53.744 53.050 -0.077 0.000 0.747 224 N CB -1.084 37.394 38.487 -0.015 0.000 0.895 224 N HN 0.610 nan 8.380 nan 0.000 0.543 225 A N 0.746 123.422 122.820 -0.240 0.000 2.450 225 A HA 0.122 4.443 4.320 0.000 0.000 0.255 225 A C 0.568 178.025 177.584 -0.213 0.000 1.096 225 A CA -0.151 51.645 52.037 -0.401 0.000 0.778 225 A CB 0.261 18.619 19.000 -1.070 0.000 1.031 225 A HN 0.453 nan 8.150 nan 0.000 0.494 226 H N 1.997 120.987 119.070 -0.133 0.000 2.882 226 H HA 0.536 5.093 4.556 0.001 0.000 0.258 226 H C -0.264 175.045 175.328 -0.031 0.000 1.579 226 H CA 0.773 56.788 56.048 -0.055 0.000 1.340 226 H CB -0.177 29.590 29.762 0.008 0.000 1.645 226 H HN 0.862 nan 8.280 nan 0.000 0.541 227 A N 3.834 126.496 122.820 -0.262 0.000 2.583 227 A HA 0.161 4.481 4.320 0.000 0.000 0.292 227 A C -0.529 176.970 177.584 -0.141 0.000 1.045 227 A CA -0.630 51.328 52.037 -0.132 0.000 0.672 227 A CB 0.482 19.459 19.000 -0.039 0.000 1.283 227 A HN 0.381 nan 8.150 nan 0.000 0.419 228 L N 0.129 121.323 121.223 -0.048 0.000 2.093 228 L HA 0.155 4.495 4.340 0.000 0.000 0.208 228 L C 0.877 177.765 176.870 0.030 0.000 1.085 228 L CA 1.975 56.801 54.840 -0.023 0.000 0.755 228 L CB -0.952 41.118 42.059 0.019 0.000 0.904 228 L HN 0.669 nan 8.230 nan 0.000 0.435 229 F N -0.231 119.675 119.950 -0.074 0.000 2.332 229 F HA 0.582 5.109 4.527 0.000 0.000 0.368 229 F C 0.766 176.493 175.800 -0.121 0.000 1.110 229 F CA -0.540 57.421 58.000 -0.065 0.000 1.087 229 F CB 1.148 40.142 39.000 -0.011 0.000 1.235 229 F HN -0.051 nan 8.300 nan 0.000 0.470 230 G N 5.993 114.466 108.800 -0.545 0.000 4.299 230 G HA2 0.127 4.087 3.960 0.000 0.000 0.290 230 G HA3 0.127 4.087 3.960 0.000 0.000 0.290 230 G C 0.019 174.534 174.900 -0.642 0.000 1.019 230 G CA -0.528 44.223 45.100 -0.582 0.000 0.790 230 G HN 0.411 nan 8.290 nan 0.000 0.452 231 R N 0.889 120.797 120.500 -0.987 0.000 2.697 231 R HA 0.079 4.419 4.340 0.000 0.000 0.265 231 R C -2.461 173.552 176.300 -0.478 0.000 1.009 231 R CA -0.732 54.950 56.100 -0.697 0.000 1.099 231 R CB 0.094 29.916 30.300 -0.798 0.000 0.965 231 R HN 0.098 nan 8.270 nan 0.000 0.428 232 P HA 0.060 nan 4.420 nan 0.000 0.268 232 P C -0.465 176.785 177.300 -0.084 0.000 1.205 232 P CA 0.531 63.541 63.100 -0.151 0.000 0.771 232 P CB 0.546 32.173 31.700 -0.122 0.000 0.858 233 M N 1.779 121.373 119.600 -0.011 0.000 2.456 233 M HA 0.466 4.946 4.480 0.000 0.000 0.324 233 M C -0.882 175.438 176.300 0.033 0.000 1.124 233 M CA -0.924 54.406 55.300 0.049 0.000 0.959 233 M CB 2.176 34.845 32.600 0.114 0.000 1.692 233 M HN -0.055 nan 8.290 nan 0.000 0.444 234 V N 1.339 121.273 119.914 0.033 0.000 2.540 234 V HA 0.599 4.719 4.120 0.000 0.000 0.302 234 V C -0.218 175.892 176.094 0.027 0.000 1.035 234 V CA -0.482 61.833 62.300 0.025 0.000 0.873 234 V CB 1.985 33.817 31.823 0.016 0.000 0.992 234 V HN 0.895 nan 8.190 nan 0.000 0.428 235 T N 2.447 117.016 114.554 0.025 0.000 2.924 235 T HA 0.492 4.842 4.350 0.000 0.000 0.291 235 T C 0.142 174.853 174.700 0.018 0.000 1.045 235 T CA -0.252 61.863 62.100 0.024 0.000 1.015 235 T CB 1.841 70.726 68.868 0.029 0.000 1.103 235 T HN 0.959 nan 8.240 nan 0.000 0.496 236 S N 2.167 117.876 115.700 0.015 0.000 2.608 236 S HA 0.239 4.709 4.470 0.000 0.000 0.261 236 S C -1.733 172.876 174.600 0.014 0.000 1.314 236 S CA -0.841 57.366 58.200 0.012 0.000 0.992 236 S CB 0.400 63.606 63.200 0.010 0.000 0.935 236 S HN 0.399 nan 8.310 nan 0.000 0.564 237 P HA 0.005 nan 4.420 nan 0.000 0.220 237 P C 0.217 177.528 177.300 0.018 0.000 1.148 237 P CA 1.134 64.243 63.100 0.015 0.000 0.803 237 P CB -0.077 31.630 31.700 0.012 0.000 0.782 238 E N -1.208 119.001 120.200 0.016 0.000 2.465 238 E HA 0.310 4.661 4.350 0.000 0.000 0.195 238 E C 0.667 177.278 176.600 0.017 0.000 1.028 238 E CA -0.335 56.075 56.400 0.017 0.000 0.899 238 E CB -0.096 29.612 29.700 0.013 0.000 1.032 238 E HN 0.136 nan 8.360 nan 0.000 0.468 239 A N 0.588 123.419 122.820 0.018 0.000 2.310 239 A HA 0.445 4.765 4.320 0.000 0.000 0.260 239 A C 0.277 177.874 177.584 0.021 0.000 1.112 239 A CA -0.111 51.938 52.037 0.019 0.000 0.804 239 A CB 0.483 19.495 19.000 0.020 0.000 1.081 239 A HN 0.080 nan 8.150 nan 0.000 0.499 240 T N 1.868 116.434 114.554 0.020 0.000 2.864 240 T HA 0.449 4.799 4.350 0.000 0.000 0.299 240 T C -0.301 174.412 174.700 0.021 0.000 1.011 240 T CA -0.208 61.905 62.100 0.021 0.000 0.975 240 T CB 0.316 69.194 68.868 0.017 0.000 0.962 240 T HN 0.398 nan 8.240 nan 0.000 0.448 241 I N 2.852 123.437 120.570 0.026 0.000 2.395 241 I HA 0.653 4.824 4.170 0.000 0.000 0.289 241 I C 0.434 176.564 176.117 0.021 0.000 1.023 241 I CA -0.821 60.495 61.300 0.026 0.000 1.350 241 I CB 0.251 38.272 38.000 0.034 0.000 1.409 241 I HN 0.623 nan 8.210 nan 0.000 0.507 242 A N 7.825 130.652 122.820 0.013 0.000 2.374 242 A HA 0.853 5.173 4.320 0.000 0.000 0.305 242 A C -0.690 176.891 177.584 -0.005 0.000 1.053 242 A CA -0.522 51.518 52.037 0.005 0.000 0.726 242 A CB 1.252 20.252 19.000 -0.000 0.000 1.229 242 A HN 0.635 nan 8.150 nan 0.000 0.431 243 I N 1.876 122.442 120.570 -0.006 0.000 2.418 243 I HA 0.297 4.468 4.170 0.000 0.000 0.287 243 I C -0.384 175.718 176.117 -0.024 0.000 1.008 243 I CA -0.297 60.990 61.300 -0.022 0.000 1.104 243 I CB 2.053 40.049 38.000 -0.007 0.000 1.264 243 I HN 0.678 nan 8.210 nan 0.000 0.438 244 E N 6.532 126.708 120.200 -0.040 0.000 2.115 244 E HA 0.393 4.743 4.350 0.000 0.000 0.282 244 E C -0.702 175.873 176.600 -0.041 0.000 0.987 244 E CA -0.827 55.552 56.400 -0.035 0.000 0.797 244 E CB 1.628 31.306 29.700 -0.037 0.000 1.086 244 E HN 0.330 nan 8.360 nan 0.000 0.397 245 I N 2.976 123.532 120.570 -0.024 0.000 2.471 245 I HA -0.023 4.147 4.170 0.000 0.000 0.286 245 I C 1.016 177.120 176.117 -0.023 0.000 1.079 245 I CA 0.028 61.319 61.300 -0.016 0.000 1.398 245 I CB 0.231 38.230 38.000 -0.002 0.000 1.403 245 I HN 0.689 nan 8.210 nan 0.000 0.530 246 E N 4.603 124.787 120.200 -0.027 0.000 2.413 246 E HA 0.091 4.441 4.350 0.000 0.000 0.263 246 E C 0.676 177.256 176.600 -0.035 0.000 1.015 246 E CA 0.050 56.430 56.400 -0.033 0.000 0.916 246 E CB 1.146 30.825 29.700 -0.035 0.000 0.947 246 E HN 0.720 nan 8.360 nan 0.000 0.440 247 A N 5.143 127.941 122.820 -0.036 0.000 1.832 247 A HA -0.202 4.118 4.320 0.000 0.000 0.214 247 A C 1.509 179.061 177.584 -0.054 0.000 1.200 247 A CA 1.814 53.829 52.037 -0.036 0.000 0.610 247 A CB -0.465 18.518 19.000 -0.029 0.000 0.842 247 A HN 0.872 nan 8.150 nan 0.000 0.444 248 D N 0.280 120.643 120.400 -0.061 0.000 2.271 248 D HA -0.071 4.570 4.640 0.000 0.000 0.207 248 D C 1.322 177.528 176.300 -0.157 0.000 0.983 248 D CA 1.062 55.011 54.000 -0.085 0.000 0.878 248 D CB -0.388 40.370 40.800 -0.070 0.000 0.920 248 D HN 0.452 nan 8.370 nan 0.000 0.479 249 G N -0.030 108.670 108.800 -0.167 0.000 2.485 249 G HA2 0.104 4.064 3.960 0.000 0.000 0.260 249 G HA3 0.104 4.064 3.960 0.000 0.000 0.260 249 G C 0.196 174.867 174.900 -0.383 0.000 1.459 249 G CA -0.422 44.501 45.100 -0.295 0.000 1.060 249 G HN 0.118 nan 8.290 nan 0.000 0.546 250 H N -0.534 118.542 119.070 0.009 0.000 2.570 250 H HA 0.287 4.843 4.556 0.000 0.000 0.342 250 H C -0.285 175.048 175.328 0.009 0.000 1.245 250 H CA -0.616 55.438 56.048 0.009 0.000 1.318 250 H CB 0.828 30.598 29.762 0.013 0.000 1.694 250 H HN 0.352 nan 8.280 nan 0.000 0.592 251 D N -0.323 120.167 120.400 0.151 0.000 2.352 251 D HA 0.391 5.032 4.640 0.000 0.000 0.238 251 D C 0.243 176.593 176.300 0.084 0.000 1.286 251 D CA 0.080 54.127 54.000 0.079 0.000 0.923 251 D CB 0.778 41.609 40.800 0.052 0.000 1.146 251 D HN 0.644 nan 8.370 nan 0.000 0.471 252 A N -0.410 122.440 122.820 0.049 0.000 2.524 252 A HA 0.799 5.119 4.320 0.000 0.000 0.289 252 A C -1.434 176.159 177.584 0.015 0.000 1.248 252 A CA -0.590 51.477 52.037 0.050 0.000 0.712 252 A CB 1.037 20.070 19.000 0.055 0.000 1.312 252 A HN 0.399 nan 8.150 nan 0.000 0.441 253 L N -0.227 121.005 121.223 0.016 0.000 2.409 253 L HA 0.772 5.113 4.340 0.000 0.000 0.262 253 L C -0.607 176.229 176.870 -0.057 0.000 0.992 253 L CA -1.063 53.733 54.840 -0.073 0.000 0.817 253 L CB 2.062 44.068 42.059 -0.088 0.000 1.350 253 L HN 0.823 nan 8.230 nan 0.000 0.411 254 V N -1.046 118.764 119.914 -0.173 0.000 2.823 254 V HA 0.676 4.796 4.120 0.000 0.000 0.312 254 V C -1.454 174.472 176.094 -0.280 0.000 1.072 254 V CA -0.474 61.778 62.300 -0.081 0.000 0.937 254 V CB 2.124 33.942 31.823 -0.009 0.000 1.013 254 V HN 0.518 nan 8.190 nan 0.000 0.430 255 F N 2.500 122.457 119.950 0.012 0.000 2.507 255 F HA 0.665 5.192 4.527 0.000 0.000 0.325 255 F C 0.158 175.941 175.800 -0.029 0.000 1.116 255 F CA -0.474 57.521 58.000 -0.009 0.000 0.930 255 F CB 1.827 40.832 39.000 0.008 0.000 1.146 255 F HN 0.605 nan 8.300 nan 0.000 0.447 256 C N 3.179 122.523 119.300 0.072 0.000 2.239 256 C HA 0.359 4.820 4.460 0.000 0.000 0.325 256 C C -0.179 174.770 174.990 -0.067 0.000 1.231 256 C CA -0.890 58.099 59.018 -0.048 0.000 1.652 256 C CB -0.605 27.009 27.740 -0.210 0.000 2.284 256 C HN 0.939 nan 8.230 nan 0.000 0.499 257 D N 1.882 122.273 120.400 -0.015 0.000 3.017 257 D HA -0.140 4.501 4.640 0.000 0.000 0.220 257 D C 1.131 177.442 176.300 0.018 0.000 1.141 257 D CA 2.102 56.093 54.000 -0.015 0.000 0.848 257 D CB -1.371 39.367 40.800 -0.102 0.000 1.102 257 D HN 1.334 nan 8.370 nan 0.000 0.427 258 G N 0.052 108.883 108.800 0.053 0.000 2.176 258 G HA2 -0.390 3.571 3.960 0.000 0.000 0.252 258 G HA3 -0.390 3.571 3.960 0.000 0.000 0.252 258 G C 0.909 175.850 174.900 0.068 0.000 1.024 258 G CA 1.254 46.364 45.100 0.018 0.000 0.755 258 G HN 0.772 nan 8.290 nan 0.000 0.507 259 R N -2.327 118.253 120.500 0.133 0.000 3.071 259 R HA 0.168 4.508 4.340 0.000 0.000 0.138 259 R C 0.660 177.018 176.300 0.096 0.000 0.826 259 R CA -0.389 55.783 56.100 0.121 0.000 1.659 259 R CB 0.552 30.888 30.300 0.060 0.000 1.678 259 R HN 0.200 nan 8.270 nan 0.000 0.514 260 R N 2.704 123.206 120.500 0.004 0.000 2.296 260 R HA 0.194 4.534 4.340 0.000 0.000 0.327 260 R C -0.662 175.578 176.300 -0.100 0.000 1.137 260 R CA -0.157 55.907 56.100 -0.061 0.000 1.020 260 R CB 1.203 31.415 30.300 -0.148 0.000 1.110 260 R HN 0.292 nan 8.270 nan 0.000 0.499 261 E N 3.743 123.859 120.200 -0.139 0.000 2.283 261 E HA 0.370 4.720 4.350 0.000 0.000 0.271 261 E C -0.663 175.774 176.600 -0.273 0.000 1.031 261 E CA -0.461 55.720 56.400 -0.365 0.000 0.868 261 E CB 1.077 30.436 29.700 -0.569 0.000 1.094 261 E HN 0.322 nan 8.360 nan 0.000 0.401 262 M N 3.597 123.009 119.600 -0.313 0.000 2.433 262 M HA 0.250 4.731 4.480 0.000 0.000 0.290 262 M C -1.289 174.899 176.300 -0.187 0.000 1.173 262 M CA -1.013 54.176 55.300 -0.184 0.000 0.905 262 M CB 2.085 34.609 32.600 -0.126 0.000 1.692 262 M HN 0.517 nan 8.290 nan 0.000 0.462 263 L N 4.712 125.863 121.223 -0.121 0.000 2.326 263 L HA 0.510 4.850 4.340 0.000 0.000 0.278 263 L C -1.170 175.667 176.870 -0.056 0.000 1.092 263 L CA -0.226 54.562 54.840 -0.088 0.000 0.810 263 L CB 0.914 42.937 42.059 -0.060 0.000 1.153 263 L HN 0.612 nan 8.230 nan 0.000 0.439 264 I N 6.467 127.014 120.570 -0.038 0.000 2.388 264 I HA 0.331 4.501 4.170 0.000 0.000 0.281 264 I C -2.211 173.905 176.117 -0.003 0.000 1.046 264 I CA -2.381 58.908 61.300 -0.018 0.000 1.187 264 I CB 0.852 38.845 38.000 -0.011 0.000 1.351 264 I HN 0.322 nan 8.210 nan 0.000 0.472 265 P HA 0.054 nan 4.420 nan 0.000 0.266 265 P C 0.174 177.477 177.300 0.005 0.000 1.195 265 P CA -0.009 63.093 63.100 0.004 0.000 0.768 265 P CB 0.706 32.405 31.700 -0.001 0.000 0.838 266 A N 3.402 126.228 122.820 0.010 0.000 2.587 266 A HA 0.333 4.653 4.320 0.000 0.000 0.233 266 A C 1.656 179.235 177.584 -0.008 0.000 1.049 266 A CA 0.903 52.940 52.037 0.000 0.000 0.754 266 A CB -1.454 17.541 19.000 -0.007 0.000 0.977 266 A HN 0.914 nan 8.150 nan 0.000 0.509 267 G N 1.157 109.949 108.800 -0.013 0.000 2.189 267 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 267 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 267 G C 0.730 175.622 174.900 -0.012 0.000 0.975 267 G CA 1.376 46.467 45.100 -0.015 0.000 0.644 267 G HN 2.186 nan 8.290 nan 0.000 0.537 268 S N -0.989 114.706 115.700 -0.009 0.000 2.607 268 S HA 0.780 5.251 4.470 0.000 0.000 0.272 268 S C 0.259 174.854 174.600 -0.008 0.000 1.166 268 S CA 0.259 58.454 58.200 -0.007 0.000 1.021 268 S CB 1.742 64.938 63.200 -0.005 0.000 1.113 268 S HN 1.020 nan 8.310 nan 0.000 0.531 269 R N -0.341 120.155 120.500 -0.006 0.000 2.508 269 R HA 0.437 4.777 4.340 0.000 0.000 0.283 269 R C -1.912 174.388 176.300 -0.001 0.000 1.120 269 R CA -0.452 55.644 56.100 -0.006 0.000 0.958 269 R CB 0.962 31.258 30.300 -0.006 0.000 1.215 269 R HN 0.750 nan 8.270 nan 0.000 0.427 270 L N 3.641 124.865 121.223 0.001 0.000 2.289 270 L HA 0.430 4.771 4.340 0.000 0.000 0.285 270 L C -0.523 176.354 176.870 0.012 0.000 1.049 270 L CA -0.345 54.500 54.840 0.008 0.000 0.804 270 L CB 1.727 43.792 42.059 0.012 0.000 1.195 270 L HN 0.714 nan 8.230 nan 0.000 0.428 271 E N 2.821 123.031 120.200 0.017 0.000 2.185 271 E HA 0.415 4.766 4.350 0.000 0.000 0.261 271 E C -1.331 175.287 176.600 0.031 0.000 0.879 271 E CA -0.493 55.919 56.400 0.021 0.000 0.756 271 E CB 2.382 32.094 29.700 0.019 0.000 1.152 271 E HN 0.244 nan 8.360 nan 0.000 0.416 272 V N 2.166 122.101 119.914 0.034 0.000 2.513 272 V HA 0.670 4.790 4.120 0.000 0.000 0.299 272 V C -0.058 176.062 176.094 0.043 0.000 1.035 272 V CA -0.693 61.634 62.300 0.044 0.000 0.889 272 V CB 1.603 33.454 31.823 0.047 0.000 0.988 272 V HN 0.771 nan 8.190 nan 0.000 0.440 273 T N 1.139 115.724 114.554 0.051 0.000 2.868 273 T HA 0.619 4.969 4.350 0.000 0.000 0.306 273 T C -0.460 174.274 174.700 0.056 0.000 1.224 273 T CA -1.080 61.047 62.100 0.046 0.000 1.012 273 T CB 1.859 70.751 68.868 0.041 0.000 1.221 273 T HN 0.909 nan 8.240 nan 0.000 0.499 274 R N -0.082 120.447 120.500 0.049 0.000 2.643 274 R HA 0.488 4.828 4.340 0.000 0.000 0.270 274 R C -0.146 176.188 176.300 0.056 0.000 1.061 274 R CA -0.479 55.654 56.100 0.053 0.000 1.107 274 R CB -0.042 30.282 30.300 0.040 0.000 0.999 274 R HN 0.791 nan 8.270 nan 0.000 0.460 275 C N 5.336 124.676 119.300 0.067 0.000 2.401 275 C HA 0.305 4.765 4.460 0.000 0.000 0.365 275 C C 2.070 177.081 174.990 0.035 0.000 1.250 275 C CA -0.272 58.781 59.018 0.058 0.000 2.131 275 C CB 0.394 28.183 27.740 0.081 0.000 2.445 275 C HN 0.873 nan 8.230 nan 0.000 0.550 276 V N 3.670 123.597 119.914 0.021 0.000 2.278 276 V HA -0.068 4.052 4.120 0.000 0.000 0.251 276 V C 1.195 177.291 176.094 0.004 0.000 1.062 276 V CA 2.102 64.408 62.300 0.011 0.000 1.038 276 V CB -1.537 30.289 31.823 0.004 0.000 0.646 276 V HN 0.925 nan 8.190 nan 0.000 0.447 277 T N 1.960 116.508 114.554 -0.010 0.000 2.853 277 T HA 0.429 4.779 4.350 0.000 0.000 0.317 277 T C 0.268 174.959 174.700 -0.016 0.000 1.059 277 T CA -0.046 62.041 62.100 -0.022 0.000 0.954 277 T CB 0.740 69.576 68.868 -0.053 0.000 0.994 277 T HN 0.531 nan 8.240 nan 0.000 0.479 278 S N 2.181 117.890 115.700 0.016 0.000 2.576 278 S HA 0.216 4.686 4.470 0.000 0.000 0.272 278 S C 0.739 175.371 174.600 0.054 0.000 1.352 278 S CA -0.757 57.471 58.200 0.047 0.000 1.021 278 S CB 0.566 63.798 63.200 0.053 0.000 0.887 278 S HN 0.472 nan 8.310 nan 0.000 0.542 279 V N 2.493 122.478 119.914 0.119 0.000 2.834 279 V HA 0.238 4.358 4.120 0.000 0.000 0.301 279 V C 0.379 176.622 176.094 0.247 0.000 1.066 279 V CA -0.150 62.251 62.300 0.169 0.000 1.052 279 V CB 0.902 32.906 31.823 0.300 0.000 1.021 279 V HN 0.688 nan 8.190 nan 0.000 0.480 280 K N 2.550 123.089 120.400 0.231 0.000 2.244 280 K HA 0.389 4.709 4.320 0.000 0.000 0.260 280 K C -1.651 175.167 176.600 0.364 0.000 0.951 280 K CA -0.454 55.987 56.287 0.258 0.000 0.826 280 K CB 1.966 34.549 32.500 0.138 0.000 1.108 280 K HN 0.577 nan 8.250 nan 0.000 0.433 281 W N 1.572 122.936 121.300 0.106 0.000 2.424 281 W HA 0.368 5.029 4.660 0.000 0.000 0.318 281 W C -0.183 176.395 176.519 0.098 0.000 1.016 281 W CA -0.384 57.056 57.345 0.158 0.000 1.268 281 W CB 1.487 31.059 29.460 0.186 0.000 1.297 281 W HN 0.634 nan 8.180 nan 0.000 0.428 282 A N 4.832 127.742 122.820 0.150 0.000 2.511 282 A HA 0.576 4.896 4.320 0.000 0.000 0.242 282 A C 0.174 177.848 177.584 0.150 0.000 1.069 282 A CA 0.057 52.108 52.037 0.023 0.000 0.763 282 A CB 0.311 19.085 19.000 -0.376 0.000 1.001 282 A HN 0.574 nan 8.150 nan 0.000 0.498 283 R N 1.835 122.454 120.500 0.198 0.000 2.574 283 R HA 0.523 4.863 4.340 0.000 0.000 0.288 283 R C -1.431 174.955 176.300 0.144 0.000 1.004 283 R CA -0.679 55.540 56.100 0.198 0.000 0.895 283 R CB 1.584 32.015 30.300 0.220 0.000 1.191 283 R HN 0.608 nan 8.270 nan 0.000 0.444 284 L N 0.587 121.855 121.223 0.075 0.000 2.391 284 L HA 0.393 4.734 4.340 0.000 0.000 0.266 284 L C 0.406 177.277 176.870 0.003 0.000 1.035 284 L CA -0.440 54.394 54.840 -0.010 0.000 0.877 284 L CB 0.741 42.737 42.059 -0.106 0.000 1.504 284 L HN 0.470 nan 8.230 nan 0.000 0.503 285 D N 0.610 120.988 120.400 -0.035 0.000 2.455 285 D HA 0.173 4.813 4.640 0.000 0.000 0.234 285 D C -0.473 175.825 176.300 -0.003 0.000 1.224 285 D CA 0.207 54.208 54.000 0.001 0.000 0.999 285 D CB 0.429 41.234 40.800 0.009 0.000 1.072 285 D HN 0.536 nan 8.370 nan 0.000 0.514 286 S N 0.376 116.085 115.700 0.015 0.000 2.806 286 S HA 0.738 5.208 4.470 0.000 0.000 0.315 286 S C -0.019 174.588 174.600 0.013 0.000 1.127 286 S CA -1.057 57.148 58.200 0.009 0.000 0.918 286 S CB 1.488 64.698 63.200 0.017 0.000 1.240 286 S HN 0.317 nan 8.310 nan 0.000 0.552 287 A N 2.159 124.974 122.820 -0.007 0.000 2.511 287 A HA 0.554 4.875 4.320 0.000 0.000 0.242 287 A C -2.180 175.407 177.584 0.006 0.000 1.069 287 A CA -1.059 50.967 52.037 -0.019 0.000 0.763 287 A CB -0.966 17.995 19.000 -0.066 0.000 1.001 287 A HN 0.645 nan 8.150 nan 0.000 0.498 288 P HA 0.049 nan 4.420 nan 0.000 0.272 288 P C 0.632 177.963 177.300 0.052 0.000 1.230 288 P CA -0.310 62.833 63.100 0.072 0.000 0.788 288 P CB 0.322 32.080 31.700 0.098 0.000 0.949 289 F N 1.694 121.606 119.950 -0.062 0.000 2.225 289 F HA -0.237 4.290 4.527 0.000 0.000 0.302 289 F C 1.915 177.598 175.800 -0.194 0.000 1.068 289 F CA 2.092 59.986 58.000 -0.177 0.000 1.327 289 F CB -0.724 38.049 39.000 -0.379 0.000 1.043 289 F HN 0.204 nan 8.300 nan 0.000 0.506 290 T N -0.159 114.385 114.554 -0.017 0.000 2.777 290 T HA -0.167 4.183 4.350 0.000 0.000 0.266 290 T C 1.454 176.047 174.700 -0.178 0.000 1.040 290 T CA 1.652 63.736 62.100 -0.026 0.000 1.141 290 T CB -0.270 68.723 68.868 0.208 0.000 0.868 290 T HN 0.292 nan 8.240 nan 0.000 0.444 291 D N 0.796 121.100 120.400 -0.160 0.000 2.194 291 D HA 0.025 4.665 4.640 0.000 0.000 0.204 291 D C 2.367 178.508 176.300 -0.265 0.000 0.964 291 D CA 0.630 54.525 54.000 -0.174 0.000 0.846 291 D CB -0.129 40.598 40.800 -0.121 0.000 0.962 291 D HN 0.363 nan 8.370 nan 0.000 0.490 292 R N 0.458 120.749 120.500 -0.349 0.000 2.073 292 R HA -0.045 4.295 4.340 0.000 0.000 0.234 292 R C 2.407 178.337 176.300 -0.617 0.000 1.134 292 R CA 0.530 56.323 56.100 -0.511 0.000 0.952 292 R CB -0.403 29.589 30.300 -0.513 0.000 0.850 292 R HN 0.167 nan 8.270 nan 0.000 0.433 293 L N 0.835 121.720 121.223 -0.563 0.000 2.012 293 L HA -0.171 4.169 4.340 0.000 0.000 0.210 293 L C 2.302 179.041 176.870 -0.218 0.000 1.073 293 L CA 1.609 56.228 54.840 -0.369 0.000 0.748 293 L CB -0.351 41.436 42.059 -0.453 0.000 0.891 293 L HN 0.110 nan 8.230 nan 0.000 0.431 294 V N -0.372 119.426 119.914 -0.193 0.000 2.427 294 V HA -0.261 3.859 4.120 0.000 0.000 0.248 294 V C 2.724 178.738 176.094 -0.133 0.000 1.051 294 V CA 1.558 63.795 62.300 -0.104 0.000 1.048 294 V CB -0.582 31.179 31.823 -0.104 0.000 0.666 294 V HN 0.444 nan 8.190 nan 0.000 0.456 295 R N -0.007 120.360 120.500 -0.223 0.000 2.062 295 R HA -0.115 4.225 4.340 0.000 0.000 0.231 295 R C 2.390 178.510 176.300 -0.301 0.000 1.136 295 R CA 1.305 57.261 56.100 -0.240 0.000 0.948 295 R CB -0.223 29.916 30.300 -0.270 0.000 0.845 295 R HN 0.260 nan 8.270 nan 0.000 0.430 296 K N -0.450 119.647 120.400 -0.504 0.000 2.442 296 K HA -0.083 4.237 4.320 0.000 0.000 0.198 296 K C 0.857 177.154 176.600 -0.505 0.000 1.042 296 K CA 0.909 56.828 56.287 -0.613 0.000 0.958 296 K CB 0.202 32.089 32.500 -1.021 0.000 0.766 296 K HN 0.239 nan 8.250 nan 0.000 0.474 297 F N 0.527 120.398 119.950 -0.131 0.000 2.706 297 F HA 0.224 4.751 4.527 0.000 0.000 0.313 297 F C -0.088 175.676 175.800 -0.059 0.000 1.096 297 F CA -0.756 57.192 58.000 -0.087 0.000 1.219 297 F CB 0.634 39.586 39.000 -0.082 0.000 1.051 297 F HN -0.205 nan 8.300 nan 0.000 0.568 298 R N 1.341 121.874 120.500 0.055 0.000 3.022 298 R HA -0.189 4.152 4.340 0.000 0.000 0.248 298 R C -1.180 175.147 176.300 0.046 0.000 0.874 298 R CA 0.070 56.182 56.100 0.020 0.000 0.626 298 R CB -2.140 28.168 30.300 0.013 0.000 1.255 298 R HN 0.116 nan 8.270 nan 0.000 0.496 299 L N 2.263 123.513 121.223 0.045 0.000 2.349 299 L HA 0.338 4.679 4.340 0.000 0.000 0.275 299 L C -1.412 175.472 176.870 0.022 0.000 1.115 299 L CA -2.104 52.766 54.840 0.049 0.000 0.820 299 L CB 0.370 42.466 42.059 0.062 0.000 1.135 299 L HN 0.136 nan 8.230 nan 0.000 0.445 300 P HA 0.108 nan 4.420 nan 0.000 0.271 300 P C 0.289 177.600 177.300 0.018 0.000 1.233 300 P CA 0.110 63.224 63.100 0.023 0.000 0.764 300 P CB 0.977 32.693 31.700 0.027 0.000 0.825 301 V N 2.076 121.999 119.914 0.016 0.000 3.382 301 V HA 0.057 4.177 4.120 0.000 0.000 0.296 301 V C 0.482 176.604 176.094 0.047 0.000 1.529 301 V CA 0.598 62.897 62.300 -0.002 0.000 1.048 301 V CB 0.480 32.274 31.823 -0.047 0.000 0.878 301 V HN 0.599 nan 8.190 nan 0.000 0.442 302 T N -1.429 113.170 114.554 0.075 0.000 2.927 302 T HA 0.609 4.959 4.350 0.000 0.000 0.281 302 T C 0.793 175.571 174.700 0.129 0.000 0.998 302 T CA -0.009 62.164 62.100 0.122 0.000 1.019 302 T CB 1.454 70.379 68.868 0.094 0.000 1.061 302 T HN 1.048 nan 8.240 nan 0.000 0.518 303 G N 0.119 109.007 108.800 0.147 0.000 2.370 303 G HA2 -0.127 3.833 3.960 0.000 0.000 0.268 303 G HA3 -0.127 3.833 3.960 0.000 0.000 0.268 303 G C -0.677 174.341 174.900 0.197 0.000 1.122 303 G CA -0.079 45.097 45.100 0.126 0.000 0.963 303 G HN 1.021 nan 8.290 nan 0.000 0.500 304 W N 0.715 122.024 121.300 0.014 0.000 2.894 304 W HA 0.829 5.489 4.660 0.001 0.000 0.345 304 W C 0.492 177.019 176.519 0.014 0.000 1.152 304 W CA -1.877 55.477 57.345 0.016 0.000 1.089 304 W CB 0.790 30.262 29.460 0.020 0.000 1.454 304 W HN 0.371 nan 8.180 nan 0.000 0.589 305 R N 0.000 119.890 120.500 -1.017 0.000 2.786 305 R HA 0.000 4.340 4.340 0.000 0.000 0.208 305 R CA 0.000 55.510 56.100 -0.983 0.000 0.921 305 R CB 0.000 29.848 30.300 -0.753 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535