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 3q1t_1_C DATA FIRST_RESID 9 DATA SEQUENCE VDYHDFPSLR CELGDDGVLT VVLDSPGLNS VGPQMHRDLA DIWPVIDRDP DATA SEQUENCE AVRAVLVRGE GKAFSSGGSF DLIDETIGDY QGRIRIMREA RDLVHNMINC DATA SEQUENCE DTPVVSAIRG PAVGAGLVVA LLADISVAGR TAKLIDGHTK LGVAAGDHAA DATA SEQUENCE ICWPLLVGMA KAKYYLLTCE TLLGEEAERI GLVSLCVDDD DVLSTAAGIA DATA SEQUENCE GKLAQGAQHA IQWTKRSLNH WYRMMGPTFE TSVGLEFLSF SGPDVQEGLA DATA SEQUENCE AHREXXXARF 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.972 176.094 -0.204 0.000 1.182 9 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 9 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 10 D N 2.707 122.991 120.400 -0.194 0.000 2.308 10 D HA 0.646 5.286 4.640 -0.000 0.000 0.242 10 D C -0.329 175.845 176.300 -0.210 0.000 1.059 10 D CA -0.405 53.563 54.000 -0.054 0.000 0.830 10 D CB 1.356 42.264 40.800 0.180 0.000 1.161 10 D HN 0.651 nan 8.370 nan 0.000 0.494 11 Y N 0.278 120.597 120.300 0.032 0.000 2.496 11 Y HA 0.141 4.691 4.550 -0.000 0.000 0.313 11 Y C 1.606 177.486 175.900 -0.032 0.000 1.184 11 Y CA 0.179 58.322 58.100 0.073 0.000 1.275 11 Y CB -0.210 38.236 38.460 -0.023 0.000 1.103 11 Y HN 0.719 nan 8.280 nan 0.000 0.513 12 H N -1.688 117.440 119.070 0.097 0.000 2.524 12 H HA -0.103 4.453 4.556 -0.000 0.000 0.282 12 H C 1.614 176.900 175.328 -0.071 0.000 1.016 12 H CA 1.264 57.327 56.048 0.026 0.000 1.270 12 H CB 0.150 29.909 29.762 -0.005 0.000 1.394 12 H HN 0.258 nan 8.280 nan 0.000 0.568 13 D N -0.323 120.005 120.400 -0.121 0.000 2.371 13 D HA -0.074 4.566 4.640 -0.000 0.000 0.221 13 D C -0.543 175.267 176.300 -0.817 0.000 0.986 13 D CA 0.404 54.118 54.000 -0.477 0.000 0.899 13 D CB -0.019 40.398 40.800 -0.638 0.000 0.902 13 D HN 0.236 nan 8.370 nan 0.000 0.530 14 F N -0.034 119.925 119.950 0.015 0.000 2.471 14 F HA 0.330 4.857 4.527 -0.000 0.000 0.318 14 F C -1.525 174.268 175.800 -0.011 0.000 1.308 14 F CA -1.922 56.077 58.000 -0.002 0.000 1.162 14 F CB 1.377 40.370 39.000 -0.012 0.000 1.383 14 F HN -0.125 nan 8.300 nan 0.000 0.552 15 P HA -0.161 nan 4.420 nan 0.000 0.222 15 P C 1.471 178.799 177.300 0.048 0.000 1.147 15 P CA 1.332 64.463 63.100 0.051 0.000 0.790 15 P CB 0.175 31.892 31.700 0.029 0.000 0.780 16 S N -1.453 114.282 115.700 0.058 0.000 2.527 16 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 16 S C 0.819 175.430 174.600 0.019 0.000 0.985 16 S CA -0.058 58.166 58.200 0.040 0.000 0.921 16 S CB -0.858 62.373 63.200 0.050 0.000 0.772 16 S HN 0.043 nan 8.310 nan 0.000 0.529 17 L N 1.573 122.810 121.223 0.024 0.000 2.329 17 L HA 0.540 4.880 4.340 -0.000 0.000 0.279 17 L C 0.266 177.106 176.870 -0.050 0.000 1.014 17 L CA -0.769 54.052 54.840 -0.032 0.000 0.814 17 L CB 1.611 43.627 42.059 -0.072 0.000 1.257 17 L HN 0.021 nan 8.230 nan 0.000 0.424 18 R N 1.908 122.361 120.500 -0.079 0.000 2.196 18 R HA 0.427 4.767 4.340 -0.000 0.000 0.340 18 R C -1.379 174.840 176.300 -0.134 0.000 1.043 18 R CA -0.334 55.714 56.100 -0.087 0.000 0.883 18 R CB 0.501 30.758 30.300 -0.070 0.000 1.078 18 R HN 0.641 nan 8.270 nan 0.000 0.462 19 C N 4.197 123.403 119.300 -0.157 0.000 2.293 19 C HA 0.371 4.831 4.460 -0.000 0.000 0.323 19 C C -0.604 174.275 174.990 -0.185 0.000 1.240 19 C CA -0.907 57.964 59.018 -0.245 0.000 1.497 19 C CB 0.564 28.054 27.740 -0.417 0.000 2.171 19 C HN 0.756 nan 8.230 nan 0.000 0.465 20 E N 2.032 122.136 120.200 -0.160 0.000 2.185 20 E HA 0.441 4.791 4.350 -0.000 0.000 0.261 20 E C -0.938 175.604 176.600 -0.097 0.000 0.879 20 E CA -0.614 55.727 56.400 -0.099 0.000 0.756 20 E CB 1.697 31.355 29.700 -0.069 0.000 1.152 20 E HN 0.522 nan 8.360 nan 0.000 0.416 21 L N 3.041 124.225 121.223 -0.065 0.000 2.260 21 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 21 L C 0.285 177.140 176.870 -0.025 0.000 1.057 21 L CA 0.139 54.952 54.840 -0.045 0.000 0.811 21 L CB 0.658 42.712 42.059 -0.008 0.000 1.184 21 L HN 0.592 nan 8.230 nan 0.000 0.429 22 G N 3.048 111.832 108.800 -0.028 0.000 2.599 22 G HA2 0.125 4.085 3.960 -0.000 0.000 0.264 22 G HA3 0.125 4.085 3.960 -0.000 0.000 0.264 22 G C 0.390 175.283 174.900 -0.011 0.000 1.200 22 G CA -0.255 44.834 45.100 -0.018 0.000 0.896 22 G HN 0.755 nan 8.290 nan 0.000 0.536 23 D N 0.183 120.577 120.400 -0.009 0.000 2.182 23 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 23 D C 1.524 177.819 176.300 -0.008 0.000 0.986 23 D CA 1.546 55.543 54.000 -0.006 0.000 0.847 23 D CB 0.066 40.862 40.800 -0.006 0.000 0.942 23 D HN 0.574 nan 8.370 nan 0.000 0.467 24 D N -0.813 119.580 120.400 -0.011 0.000 2.328 24 D HA 0.128 4.768 4.640 -0.000 0.000 0.226 24 D C 1.489 177.780 176.300 -0.014 0.000 1.066 24 D CA 0.545 54.537 54.000 -0.014 0.000 0.861 24 D CB -0.199 40.592 40.800 -0.015 0.000 0.912 24 D HN 0.196 nan 8.370 nan 0.000 0.521 25 G N -0.361 108.432 108.800 -0.012 0.000 2.148 25 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 25 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 25 G C 0.123 175.015 174.900 -0.014 0.000 0.981 25 G CA 0.266 45.360 45.100 -0.009 0.000 0.670 25 G HN 0.393 nan 8.290 nan 0.000 0.528 26 V N 1.238 121.140 119.914 -0.019 0.000 2.432 26 V HA 0.530 4.650 4.120 -0.000 0.000 0.271 26 V C 0.625 176.691 176.094 -0.047 0.000 1.046 26 V CA -0.551 61.733 62.300 -0.026 0.000 0.945 26 V CB 1.495 33.305 31.823 -0.022 0.000 0.992 26 V HN 0.401 nan 8.190 nan 0.000 0.471 27 L N 6.022 127.204 121.223 -0.069 0.000 2.278 27 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 27 L C 0.518 177.312 176.870 -0.128 0.000 1.072 27 L CA 0.739 55.498 54.840 -0.134 0.000 0.819 27 L CB 1.155 43.081 42.059 -0.221 0.000 1.176 27 L HN 0.703 nan 8.230 nan 0.000 0.435 28 T N 4.731 119.210 114.554 -0.124 0.000 2.749 28 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 28 T C -0.270 174.335 174.700 -0.159 0.000 0.936 28 T CA -0.299 61.737 62.100 -0.107 0.000 1.060 28 T CB 0.897 69.719 68.868 -0.076 0.000 0.904 28 T HN 0.331 nan 8.240 nan 0.000 0.500 29 V N 5.082 124.905 119.914 -0.151 0.000 2.334 29 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 29 V C -0.038 175.965 176.094 -0.152 0.000 1.016 29 V CA -0.713 61.469 62.300 -0.196 0.000 0.832 29 V CB 1.489 33.153 31.823 -0.265 0.000 0.999 29 V HN 0.699 nan 8.190 nan 0.000 0.439 30 V N 6.533 126.358 119.914 -0.149 0.000 2.427 30 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 30 V C -0.293 175.711 176.094 -0.151 0.000 1.034 30 V CA -0.694 61.520 62.300 -0.143 0.000 0.893 30 V CB 1.683 33.441 31.823 -0.108 0.000 0.982 30 V HN 0.559 nan 8.190 nan 0.000 0.452 31 L N 4.550 125.655 121.223 -0.197 0.000 2.265 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 31 L C -0.360 176.431 176.870 -0.131 0.000 1.033 31 L CA 0.331 55.069 54.840 -0.171 0.000 0.814 31 L CB 1.032 42.941 42.059 -0.250 0.000 1.203 31 L HN 0.708 nan 8.230 nan 0.000 0.423 32 D N 2.109 122.462 120.400 -0.078 0.000 2.616 32 D HA 0.664 5.304 4.640 -0.000 0.000 0.238 32 D C -1.244 175.039 176.300 -0.028 0.000 1.354 32 D CA -0.081 53.888 54.000 -0.053 0.000 0.970 32 D CB 1.416 42.187 40.800 -0.049 0.000 1.369 32 D HN 0.486 nan 8.370 nan 0.000 0.585 33 S N 2.247 117.935 115.700 -0.019 0.000 2.611 33 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 33 S C -3.020 171.581 174.600 0.001 0.000 1.131 33 S CA -1.224 56.973 58.200 -0.004 0.000 0.826 33 S CB 1.179 64.381 63.200 0.003 0.000 1.095 33 S HN 0.159 nan 8.310 nan 0.000 0.461 34 P HA 0.476 nan 4.420 nan 0.000 0.272 34 P C 0.714 178.022 177.300 0.013 0.000 1.240 34 P CA 1.058 64.163 63.100 0.009 0.000 0.791 34 P CB 0.018 31.724 31.700 0.010 0.000 0.978 35 G N 0.790 109.598 108.800 0.014 0.000 2.333 35 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 35 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 35 G C 0.192 175.105 174.900 0.022 0.000 1.059 35 G CA 0.079 45.189 45.100 0.018 0.000 1.050 35 G HN 0.646 nan 8.290 nan 0.000 0.508 36 L N -1.465 119.770 121.223 0.019 0.000 3.601 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.469 36 L C 0.833 177.716 176.870 0.022 0.000 1.294 36 L CA 0.608 55.462 54.840 0.023 0.000 0.829 36 L CB -1.523 40.557 42.059 0.034 0.000 1.628 36 L HN 0.797 nan 8.230 nan 0.000 0.868 37 N N -1.624 117.080 118.700 0.006 0.000 2.758 37 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 37 N C 0.575 176.095 175.510 0.016 0.000 1.076 37 N CA 1.320 54.366 53.050 -0.007 0.000 0.696 37 N CB -1.080 37.379 38.487 -0.047 0.000 0.979 37 N HN 0.860 nan 8.380 nan 0.000 0.550 38 S N -1.893 113.824 115.700 0.028 0.000 2.579 38 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 38 S C 0.559 175.190 174.600 0.051 0.000 1.345 38 S CA -0.608 57.618 58.200 0.043 0.000 1.031 38 S CB 1.838 65.060 63.200 0.037 0.000 0.892 38 S HN 0.113 nan 8.310 nan 0.000 0.529 39 V N 3.282 123.241 119.914 0.075 0.000 2.304 39 V HA 0.546 4.666 4.120 -0.000 0.000 0.269 39 V C 1.171 177.318 176.094 0.088 0.000 1.036 39 V CA -0.106 62.256 62.300 0.103 0.000 0.840 39 V CB 0.139 32.063 31.823 0.169 0.000 1.036 39 V HN 1.110 nan 8.190 nan 0.000 0.466 40 G N 5.437 114.282 108.800 0.074 0.000 2.525 40 G HA2 0.419 4.379 3.960 -0.000 0.000 0.287 40 G HA3 0.419 4.379 3.960 -0.000 0.000 0.287 40 G C -1.490 173.458 174.900 0.080 0.000 1.350 40 G CA -0.980 44.154 45.100 0.056 0.000 1.039 40 G HN 0.518 nan 8.290 nan 0.000 0.513 41 P HA -0.124 nan 4.420 nan 0.000 0.216 41 P C 1.582 178.944 177.300 0.104 0.000 1.150 41 P CA 1.201 64.343 63.100 0.070 0.000 0.837 41 P CB 0.262 31.984 31.700 0.037 0.000 0.786 42 Q N -0.878 118.972 119.800 0.083 0.000 2.062 42 Q HA -0.037 4.303 4.340 -0.000 0.000 0.196 42 Q C 2.235 178.299 176.000 0.108 0.000 0.967 42 Q CA 1.414 57.266 55.803 0.081 0.000 0.832 42 Q CB -0.994 27.778 28.738 0.056 0.000 0.899 42 Q HN 0.098 nan 8.270 nan 0.000 0.442 43 M N -0.876 118.790 119.600 0.109 0.000 2.132 43 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 43 M C 2.074 178.468 176.300 0.156 0.000 1.065 43 M CA 1.625 56.993 55.300 0.114 0.000 1.122 43 M CB -0.344 32.310 32.600 0.090 0.000 1.365 43 M HN 0.445 nan 8.290 nan 0.000 0.411 44 H N 0.061 119.184 119.070 0.088 0.000 2.319 44 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 44 H C 2.217 177.617 175.328 0.121 0.000 1.097 44 H CA 1.939 58.052 56.048 0.109 0.000 1.285 44 H CB -0.034 29.789 29.762 0.101 0.000 1.368 44 H HN 0.302 nan 8.280 nan 0.000 0.495 45 R N 0.912 121.507 120.500 0.158 0.000 2.073 45 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 45 R C 1.416 177.802 176.300 0.143 0.000 1.120 45 R CA 1.547 57.717 56.100 0.116 0.000 0.967 45 R CB -0.382 29.988 30.300 0.116 0.000 0.862 45 R HN 0.371 nan 8.270 nan 0.000 0.436 46 D N 1.081 121.585 120.400 0.173 0.000 2.097 46 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 46 D C 2.121 178.466 176.300 0.075 0.000 0.989 46 D CA 1.180 55.341 54.000 0.267 0.000 0.827 46 D CB -0.332 40.611 40.800 0.237 0.000 0.966 46 D HN 0.220 nan 8.370 nan 0.000 0.456 47 L N 0.565 121.812 121.223 0.041 0.000 2.083 47 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 47 L C 2.487 179.450 176.870 0.155 0.000 1.083 47 L CA 1.168 56.036 54.840 0.048 0.000 0.752 47 L CB -0.389 41.744 42.059 0.122 0.000 0.899 47 L HN -0.013 nan 8.230 nan 0.000 0.433 48 A N -0.417 122.464 122.820 0.102 0.000 1.898 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 48 A C 1.825 179.532 177.584 0.205 0.000 1.181 48 A CA 1.927 54.055 52.037 0.153 0.000 0.620 48 A CB -0.346 18.681 19.000 0.045 0.000 0.819 48 A HN 0.359 nan 8.150 nan 0.000 0.442 49 D N -0.993 119.502 120.400 0.159 0.000 2.350 49 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 49 D C 1.559 177.881 176.300 0.037 0.000 1.031 49 D CA 0.047 54.175 54.000 0.212 0.000 0.861 49 D CB 0.096 41.095 40.800 0.332 0.000 0.926 49 D HN 0.504 nan 8.370 nan 0.000 0.520 50 I N -0.391 119.906 120.570 -0.456 0.000 2.439 50 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 50 I C 1.511 177.248 176.117 -0.633 0.000 1.139 50 I CA 0.950 61.581 61.300 -1.116 0.000 1.438 50 I CB 0.167 37.322 38.000 -1.409 0.000 1.085 50 I HN -0.034 nan 8.210 nan 0.000 0.427 51 W N 1.391 122.615 121.300 -0.127 0.000 2.358 51 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 51 W C -0.585 175.940 176.519 0.009 0.000 1.208 51 W CA 0.707 58.023 57.345 -0.048 0.000 1.274 51 W CB -2.218 27.227 29.460 -0.024 0.000 1.138 51 W HN 0.162 nan 8.180 nan 0.000 0.515 52 P HA -0.126 nan 4.420 nan 0.000 0.221 52 P C 1.616 178.994 177.300 0.131 0.000 1.150 52 P CA 1.369 64.572 63.100 0.173 0.000 0.800 52 P CB -0.042 31.759 31.700 0.169 0.000 0.787 53 V N -0.360 119.616 119.914 0.103 0.000 2.283 53 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 53 V C 2.318 178.480 176.094 0.113 0.000 1.039 53 V CA 1.450 63.809 62.300 0.097 0.000 1.016 53 V CB -1.039 30.863 31.823 0.133 0.000 0.650 53 V HN 0.028 nan 8.190 nan 0.000 0.449 54 I N 0.629 121.270 120.570 0.119 0.000 2.194 54 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 54 I C 2.293 178.492 176.117 0.136 0.000 1.093 54 I CA 2.083 63.469 61.300 0.144 0.000 1.355 54 I CB -0.441 37.567 38.000 0.013 0.000 1.046 54 I HN 0.362 nan 8.210 nan 0.000 0.413 55 D N 0.843 121.329 120.400 0.143 0.000 2.264 55 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 55 D C 2.154 178.523 176.300 0.116 0.000 0.966 55 D CA 1.134 55.216 54.000 0.137 0.000 0.864 55 D CB 0.146 41.035 40.800 0.149 0.000 0.933 55 D HN 0.242 nan 8.370 nan 0.000 0.499 56 R N 0.229 120.793 120.500 0.106 0.000 2.397 56 R HA 0.162 4.502 4.340 -0.000 0.000 0.241 56 R C 0.475 176.821 176.300 0.077 0.000 0.914 56 R CA 0.268 56.421 56.100 0.088 0.000 1.071 56 R CB -0.519 29.828 30.300 0.078 0.000 1.116 56 R HN 0.061 nan 8.270 nan 0.000 0.524 57 D N 0.927 121.381 120.400 0.090 0.000 2.365 57 D HA 0.183 4.823 4.640 -0.000 0.000 0.237 57 D C -1.785 174.562 176.300 0.079 0.000 1.190 57 D CA -2.489 51.563 54.000 0.088 0.000 0.867 57 D CB 1.928 42.817 40.800 0.148 0.000 1.050 57 D HN 0.063 nan 8.370 nan 0.000 0.491 58 P HA 0.013 nan 4.420 nan 0.000 0.230 58 P C 0.772 178.095 177.300 0.039 0.000 1.158 58 P CA 0.462 63.589 63.100 0.046 0.000 0.769 58 P CB 0.262 31.984 31.700 0.037 0.000 0.807 59 A N -0.704 122.146 122.820 0.051 0.000 2.119 59 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 59 A C 0.981 178.589 177.584 0.040 0.000 1.152 59 A CA 0.535 52.599 52.037 0.045 0.000 0.708 59 A CB -0.584 18.451 19.000 0.059 0.000 0.805 59 A HN 0.069 nan 8.150 nan 0.000 0.460 60 V N 0.669 120.615 119.914 0.053 0.000 2.383 60 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 60 V C 0.882 176.992 176.094 0.027 0.000 1.036 60 V CA -0.334 61.989 62.300 0.038 0.000 0.889 60 V CB 0.878 32.733 31.823 0.052 0.000 0.985 60 V HN 0.502 nan 8.190 nan 0.000 0.459 61 R N 2.780 123.286 120.500 0.009 0.000 2.335 61 R HA 0.628 4.968 4.340 -0.000 0.000 0.210 61 R C 0.385 176.687 176.300 0.004 0.000 0.892 61 R CA 0.519 56.619 56.100 -0.000 0.000 1.048 61 R CB 0.963 31.253 30.300 -0.018 0.000 1.067 61 R HN 0.737 nan 8.270 nan 0.000 0.524 62 A N 0.219 123.044 122.820 0.008 0.000 2.610 62 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 62 A C -1.438 176.157 177.584 0.018 0.000 1.086 62 A CA -0.576 51.471 52.037 0.016 0.000 0.677 62 A CB 1.640 20.643 19.000 0.005 0.000 1.278 62 A HN -0.075 nan 8.150 nan 0.000 0.414 63 V N 0.749 120.690 119.914 0.044 0.000 2.680 63 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 63 V C -1.007 175.119 176.094 0.053 0.000 1.052 63 V CA -0.514 61.813 62.300 0.045 0.000 0.908 63 V CB 1.551 33.458 31.823 0.141 0.000 1.001 63 V HN 0.963 nan 8.190 nan 0.000 0.431 64 L N 5.478 126.715 121.223 0.024 0.000 2.349 64 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 64 L C -0.852 176.043 176.870 0.042 0.000 0.996 64 L CA -0.212 54.651 54.840 0.038 0.000 0.825 64 L CB 1.753 43.820 42.059 0.013 0.000 1.243 64 L HN 0.506 nan 8.230 nan 0.000 0.412 65 V N 7.003 126.982 119.914 0.108 0.000 2.495 65 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 65 V C -0.688 175.480 176.094 0.124 0.000 1.031 65 V CA -0.241 62.127 62.300 0.114 0.000 0.871 65 V CB 1.498 33.475 31.823 0.257 0.000 0.988 65 V HN 1.052 nan 8.190 nan 0.000 0.432 66 R N 4.379 124.833 120.500 -0.077 0.000 2.752 66 R HA 0.775 5.115 4.340 -0.000 0.000 0.271 66 R C -0.257 175.789 176.300 -0.422 0.000 1.026 66 R CA -0.543 55.456 56.100 -0.168 0.000 0.901 66 R CB 1.458 31.746 30.300 -0.019 0.000 1.243 66 R HN 0.840 nan 8.270 nan 0.000 0.463 67 G N 0.369 108.913 108.800 -0.427 0.000 2.448 67 G HA2 0.306 4.266 3.960 -0.000 0.000 0.285 67 G HA3 0.306 4.266 3.960 -0.000 0.000 0.285 67 G C -0.939 173.880 174.900 -0.136 0.000 1.176 67 G CA -0.420 44.495 45.100 -0.309 0.000 0.852 67 G HN 0.624 nan 8.290 nan 0.000 0.530 68 E N 0.251 120.388 120.200 -0.106 0.000 2.289 68 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 68 E C 0.983 177.563 176.600 -0.034 0.000 1.032 68 E CA 1.164 57.528 56.400 -0.060 0.000 0.854 68 E CB 0.450 30.119 29.700 -0.052 0.000 1.046 68 E HN 1.270 nan 8.360 nan 0.000 0.409 69 G N 4.494 113.283 108.800 -0.019 0.000 2.593 69 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.237 69 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.237 69 G C -0.356 174.549 174.900 0.008 0.000 1.312 69 G CA -0.018 45.080 45.100 -0.004 0.000 0.896 69 G HN 0.571 nan 8.290 nan 0.000 0.574 70 K N 1.337 121.747 120.400 0.016 0.000 3.226 70 K HA 0.547 4.867 4.320 -0.000 0.000 0.268 70 K C 0.299 176.925 176.600 0.042 0.000 1.217 70 K CA 0.681 56.985 56.287 0.029 0.000 1.242 70 K CB 0.032 32.547 32.500 0.024 0.000 1.389 70 K HN 1.087 nan 8.250 nan 0.000 0.406 71 A N -0.007 122.841 122.820 0.048 0.000 2.547 71 A HA 0.360 4.680 4.320 -0.000 0.000 0.297 71 A C -0.575 177.066 177.584 0.096 0.000 1.056 71 A CA -0.778 51.304 52.037 0.075 0.000 0.688 71 A CB 0.570 19.601 19.000 0.051 0.000 1.282 71 A HN 0.277 nan 8.150 nan 0.000 0.400 72 F N 2.076 122.034 119.950 0.012 0.000 2.049 72 F HA 0.427 4.954 4.527 -0.000 0.000 0.288 72 F C 1.060 176.873 175.800 0.022 0.000 1.141 72 F CA 1.936 59.945 58.000 0.015 0.000 1.165 72 F CB 0.258 39.266 39.000 0.013 0.000 1.012 72 F HN 0.758 nan 8.300 nan 0.000 0.475 73 S N -1.366 114.505 115.700 0.286 0.000 2.560 73 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 73 S C 0.164 174.859 174.600 0.157 0.000 1.141 73 S CA -0.176 58.117 58.200 0.154 0.000 0.902 73 S CB 0.785 64.069 63.200 0.140 0.000 1.104 73 S HN 0.389 nan 8.310 nan 0.000 0.454 74 S N 2.845 118.604 115.700 0.098 0.000 2.607 74 S HA 0.480 4.950 4.470 -0.000 0.000 0.224 74 S C 1.434 176.080 174.600 0.077 0.000 0.969 74 S CA 0.732 58.979 58.200 0.079 0.000 0.927 74 S CB -0.926 62.307 63.200 0.055 0.000 0.772 74 S HN 2.228 nan 8.310 nan 0.000 0.533 75 G N 0.819 109.680 108.800 0.101 0.000 2.553 75 G HA2 0.060 4.020 3.960 -0.000 0.000 0.242 75 G HA3 0.060 4.020 3.960 -0.000 0.000 0.242 75 G C 0.189 175.143 174.900 0.090 0.000 1.277 75 G CA -0.460 44.705 45.100 0.108 0.000 0.910 75 G HN 1.312 nan 8.290 nan 0.000 0.576 76 G N 0.345 109.195 108.800 0.083 0.000 2.225 76 G HA2 0.530 4.490 3.960 -0.000 0.000 0.245 76 G HA3 0.530 4.490 3.960 -0.000 0.000 0.245 76 G C 0.870 175.794 174.900 0.040 0.000 1.249 76 G CA 1.598 46.731 45.100 0.054 0.000 0.919 76 G HN 2.099 nan 8.290 nan 0.000 0.486 77 S N 0.644 116.363 115.700 0.031 0.000 2.593 77 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 77 S C 1.737 176.348 174.600 0.018 0.000 1.334 77 S CA 0.082 58.297 58.200 0.026 0.000 1.015 77 S CB 0.605 63.820 63.200 0.025 0.000 0.912 77 S HN 1.384 nan 8.310 nan 0.000 0.541 78 F N 0.536 120.498 119.950 0.020 0.000 2.161 78 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 78 F C 2.253 178.059 175.800 0.011 0.000 1.089 78 F CA 2.029 60.041 58.000 0.020 0.000 1.282 78 F CB -1.583 37.429 39.000 0.020 0.000 1.010 78 F HN 0.810 nan 8.300 nan 0.000 0.485 79 D N -0.319 120.085 120.400 0.006 0.000 2.144 79 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 79 D C 2.196 178.485 176.300 -0.018 0.000 0.984 79 D CA 1.431 55.431 54.000 -0.001 0.000 0.834 79 D CB -0.649 40.153 40.800 0.004 0.000 0.955 79 D HN 0.440 nan 8.370 nan 0.000 0.465 80 L N 0.749 121.956 121.223 -0.026 0.000 2.046 80 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 80 L C 2.123 178.928 176.870 -0.108 0.000 1.077 80 L CA 1.258 56.059 54.840 -0.065 0.000 0.747 80 L CB -0.383 41.631 42.059 -0.076 0.000 0.896 80 L HN -0.011 nan 8.230 nan 0.000 0.432 81 I N -0.626 119.898 120.570 -0.077 0.000 2.179 81 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 81 I C 2.111 178.182 176.117 -0.077 0.000 1.088 81 I CA 1.313 62.561 61.300 -0.086 0.000 1.357 81 I CB -0.574 37.457 38.000 0.053 0.000 1.051 81 I HN 0.263 nan 8.210 nan 0.000 0.409 82 D N 0.677 121.062 120.400 -0.025 0.000 2.116 82 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 82 D C 2.045 178.329 176.300 -0.027 0.000 0.998 82 D CA 1.437 55.433 54.000 -0.007 0.000 0.836 82 D CB -0.190 40.611 40.800 0.003 0.000 0.951 82 D HN 0.395 nan 8.370 nan 0.000 0.449 83 E N -0.341 119.831 120.200 -0.048 0.000 2.077 83 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 83 E C 1.713 178.262 176.600 -0.084 0.000 0.989 83 E CA 1.496 57.866 56.400 -0.050 0.000 0.800 83 E CB 0.121 29.791 29.700 -0.049 0.000 0.746 83 E HN 0.172 nan 8.360 nan 0.000 0.452 84 T N 1.207 115.657 114.554 -0.174 0.000 2.708 84 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 84 T C 1.921 176.507 174.700 -0.189 0.000 1.037 84 T CA 1.395 63.322 62.100 -0.288 0.000 1.146 84 T CB -0.174 68.249 68.868 -0.742 0.000 0.865 84 T HN 0.192 nan 8.240 nan 0.000 0.435 85 I N 1.046 121.549 120.570 -0.111 0.000 2.202 85 I HA -0.053 4.117 4.170 -0.000 0.000 0.242 85 I C 2.902 179.052 176.117 0.055 0.000 1.091 85 I CA 1.391 62.724 61.300 0.056 0.000 1.368 85 I CB -0.622 37.447 38.000 0.114 0.000 1.058 85 I HN 0.324 nan 8.210 nan 0.000 0.410 86 G N -0.581 108.236 108.800 0.028 0.000 2.453 86 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 86 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 86 G C 0.069 174.999 174.900 0.049 0.000 1.147 86 G CA 0.279 45.402 45.100 0.039 0.000 0.802 86 G HN 0.326 nan 8.290 nan 0.000 0.535 87 D N -2.365 118.059 120.400 0.040 0.000 2.696 87 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 87 D C 0.459 176.802 176.300 0.072 0.000 1.188 87 D CA -1.000 53.035 54.000 0.059 0.000 0.876 87 D CB 1.373 42.192 40.800 0.032 0.000 1.334 87 D HN -0.013 nan 8.370 nan 0.000 0.540 88 Y N 3.568 123.875 120.300 0.011 0.000 2.097 88 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 88 Y C 2.361 178.262 175.900 0.002 0.000 1.152 88 Y CA 3.090 61.199 58.100 0.013 0.000 1.136 88 Y CB -0.379 38.090 38.460 0.015 0.000 0.975 88 Y HN 0.536 nan 8.280 nan 0.000 0.498 89 Q N 0.257 120.093 119.800 0.059 0.000 2.084 89 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 89 Q C 2.456 178.389 176.000 -0.112 0.000 0.978 89 Q CA 1.711 57.491 55.803 -0.039 0.000 0.844 89 Q CB -1.935 26.846 28.738 0.071 0.000 0.898 89 Q HN 0.702 nan 8.270 nan 0.000 0.426 90 G N 0.545 109.305 108.800 -0.066 0.000 2.446 90 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 90 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 90 G C 1.711 176.540 174.900 -0.118 0.000 1.168 90 G CA 1.092 46.150 45.100 -0.070 0.000 0.771 90 G HN 0.613 nan 8.290 nan 0.000 0.551 91 R N -0.194 120.218 120.500 -0.147 0.000 2.096 91 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 91 R C 2.474 178.610 176.300 -0.274 0.000 1.139 91 R CA 1.552 57.560 56.100 -0.153 0.000 0.952 91 R CB -0.285 29.943 30.300 -0.119 0.000 0.854 91 R HN 0.306 nan 8.270 nan 0.000 0.436 92 I N 1.029 121.374 120.570 -0.376 0.000 2.226 92 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 92 I C 2.567 178.525 176.117 -0.265 0.000 1.100 92 I CA 1.249 62.322 61.300 -0.378 0.000 1.374 92 I CB -1.350 36.402 38.000 -0.413 0.000 1.057 92 I HN 0.281 nan 8.210 nan 0.000 0.413 93 R N 0.744 121.135 120.500 -0.181 0.000 2.091 93 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 93 R C 2.353 178.604 176.300 -0.081 0.000 1.136 93 R CA 1.594 57.634 56.100 -0.100 0.000 0.959 93 R CB -0.195 30.074 30.300 -0.053 0.000 0.856 93 R HN 0.288 nan 8.270 nan 0.000 0.437 94 I N 0.246 120.750 120.570 -0.110 0.000 2.333 94 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 94 I C 2.696 178.724 176.117 -0.147 0.000 1.106 94 I CA 0.890 62.173 61.300 -0.028 0.000 1.411 94 I CB -0.158 37.818 38.000 -0.040 0.000 1.082 94 I HN 0.283 nan 8.210 nan 0.000 0.420 95 M N 0.632 119.834 119.600 -0.663 0.000 2.080 95 M HA -0.280 4.200 4.480 -0.000 0.000 0.260 95 M C 2.559 178.606 176.300 -0.422 0.000 1.068 95 M CA 1.837 56.433 55.300 -1.173 0.000 1.109 95 M CB -0.275 31.493 32.600 -1.386 0.000 1.342 95 M HN 0.099 nan 8.290 nan 0.000 0.405 96 R N 0.227 120.576 120.500 -0.252 0.000 2.091 96 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 96 R C 1.747 178.039 176.300 -0.013 0.000 1.136 96 R CA 2.287 58.322 56.100 -0.108 0.000 0.959 96 R CB -0.314 29.936 30.300 -0.083 0.000 0.856 96 R HN 0.559 nan 8.270 nan 0.000 0.437 97 E N -0.077 120.142 120.200 0.033 0.000 2.051 97 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 97 E C 2.001 178.638 176.600 0.061 0.000 0.991 97 E CA 1.398 57.832 56.400 0.058 0.000 0.799 97 E CB -0.193 29.580 29.700 0.122 0.000 0.748 97 E HN 0.453 nan 8.360 nan 0.000 0.449 98 A N 1.663 124.628 122.820 0.241 0.000 1.892 98 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 98 A C 2.141 179.918 177.584 0.320 0.000 1.188 98 A CA 2.095 54.336 52.037 0.339 0.000 0.631 98 A CB -0.638 18.666 19.000 0.506 0.000 0.822 98 A HN 0.200 nan 8.150 nan 0.000 0.447 99 R N -0.709 119.927 120.500 0.227 0.000 2.075 99 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 99 R C 1.278 177.762 176.300 0.306 0.000 1.126 99 R CA 1.867 58.159 56.100 0.320 0.000 0.963 99 R CB -0.394 29.977 30.300 0.119 0.000 0.858 99 R HN 0.376 nan 8.270 nan 0.000 0.435 100 D N 0.704 121.211 120.400 0.179 0.000 2.183 100 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 100 D C 1.842 178.254 176.300 0.187 0.000 0.969 100 D CA 0.632 54.734 54.000 0.170 0.000 0.842 100 D CB -0.163 40.703 40.800 0.109 0.000 0.957 100 D HN 0.169 nan 8.370 nan 0.000 0.484 101 L N 0.788 122.097 121.223 0.143 0.000 1.971 101 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 101 L C 2.209 179.097 176.870 0.029 0.000 1.072 101 L CA 1.637 56.545 54.840 0.113 0.000 0.758 101 L CB -0.813 41.290 42.059 0.074 0.000 0.889 101 L HN -0.100 nan 8.230 nan 0.000 0.433 102 V N -0.628 119.303 119.914 0.029 0.000 2.295 102 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 102 V C 2.560 178.583 176.094 -0.118 0.000 1.049 102 V CA 2.069 64.275 62.300 -0.157 0.000 1.024 102 V CB -0.946 30.584 31.823 -0.488 0.000 0.648 102 V HN 0.754 nan 8.190 nan 0.000 0.447 103 H N 0.632 119.680 119.070 -0.036 0.000 2.353 103 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 103 H C 2.237 177.567 175.328 0.003 0.000 1.090 103 H CA 2.125 58.179 56.048 0.010 0.000 1.327 103 H CB 0.019 29.836 29.762 0.091 0.000 1.383 103 H HN 0.354 nan 8.280 nan 0.000 0.508 104 N N -0.090 118.693 118.700 0.138 0.000 2.188 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 104 N C 1.912 177.383 175.510 -0.066 0.000 1.018 104 N CA 1.359 54.485 53.050 0.127 0.000 0.858 104 N CB -0.198 38.457 38.487 0.279 0.000 0.989 104 N HN 0.465 nan 8.380 nan 0.000 0.426 105 M N 0.109 119.525 119.600 -0.306 0.000 2.132 105 M HA -0.000 4.480 4.480 -0.000 0.000 0.263 105 M C 1.847 177.951 176.300 -0.327 0.000 1.065 105 M CA 1.083 56.016 55.300 -0.611 0.000 1.122 105 M CB -0.131 31.978 32.600 -0.818 0.000 1.365 105 M HN 0.051 nan 8.290 nan 0.000 0.411 106 I N 0.113 120.541 120.570 -0.237 0.000 2.439 106 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 106 I C 1.476 177.509 176.117 -0.140 0.000 1.139 106 I CA 0.938 62.151 61.300 -0.146 0.000 1.438 106 I CB -0.354 37.583 38.000 -0.105 0.000 1.085 106 I HN 0.353 nan 8.210 nan 0.000 0.427 107 N N -0.021 118.569 118.700 -0.183 0.000 2.322 107 N HA 0.015 4.755 4.740 -0.000 0.000 0.194 107 N C 0.179 175.677 175.510 -0.020 0.000 1.126 107 N CA 0.058 53.037 53.050 -0.119 0.000 0.845 107 N CB 0.283 38.667 38.487 -0.172 0.000 0.976 107 N HN 0.244 nan 8.380 nan 0.000 0.475 108 C N 2.001 121.293 119.300 -0.014 0.000 2.442 108 C HA 0.163 4.623 4.460 -0.000 0.000 0.362 108 C C 1.406 176.423 174.990 0.044 0.000 1.242 108 C CA -0.650 58.405 59.018 0.061 0.000 1.741 108 C CB -0.524 27.289 27.740 0.121 0.000 2.378 108 C HN 0.298 nan 8.230 nan 0.000 0.549 109 D N 2.528 122.972 120.400 0.074 0.000 2.269 109 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 109 D C 1.073 177.418 176.300 0.074 0.000 0.963 109 D CA 0.918 54.966 54.000 0.080 0.000 0.864 109 D CB 0.003 40.883 40.800 0.133 0.000 0.936 109 D HN 0.616 nan 8.370 nan 0.000 0.505 110 T N 3.495 118.101 114.554 0.087 0.000 2.902 110 T HA 0.148 4.497 4.350 -0.000 0.000 0.301 110 T C -2.313 172.424 174.700 0.062 0.000 1.012 110 T CA -0.946 61.200 62.100 0.078 0.000 1.151 110 T CB 1.336 70.266 68.868 0.104 0.000 0.946 110 T HN 0.050 nan 8.240 nan 0.000 0.542 111 P HA 0.383 nan 4.420 nan 0.000 0.278 111 P C -1.123 176.200 177.300 0.039 0.000 1.238 111 P CA -0.428 62.684 63.100 0.020 0.000 0.794 111 P CB 0.805 32.506 31.700 0.002 0.000 0.955 112 V N 3.017 122.945 119.914 0.023 0.000 2.577 112 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 112 V C 0.003 176.112 176.094 0.024 0.000 1.042 112 V CA -0.720 61.612 62.300 0.053 0.000 0.872 112 V CB 2.321 34.159 31.823 0.025 0.000 0.998 112 V HN 0.254 nan 8.190 nan 0.000 0.423 113 V N 3.646 123.586 119.914 0.044 0.000 2.495 113 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 113 V C 0.184 176.315 176.094 0.062 0.000 1.031 113 V CA -0.451 61.866 62.300 0.028 0.000 0.871 113 V CB 2.152 33.987 31.823 0.019 0.000 0.988 113 V HN 0.995 nan 8.190 nan 0.000 0.432 114 S N 3.259 118.985 115.700 0.043 0.000 2.475 114 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 114 S C -0.241 174.410 174.600 0.086 0.000 1.119 114 S CA -0.433 57.830 58.200 0.104 0.000 1.085 114 S CB 1.847 65.055 63.200 0.013 0.000 1.028 114 S HN 1.237 nan 8.310 nan 0.000 0.489 115 A N 3.820 126.754 122.820 0.190 0.000 2.322 115 A HA 0.634 4.954 4.320 -0.000 0.000 0.327 115 A C -0.249 177.472 177.584 0.229 0.000 1.394 115 A CA -0.820 51.304 52.037 0.145 0.000 0.921 115 A CB -0.438 18.631 19.000 0.115 0.000 1.153 115 A HN 0.885 nan 8.150 nan 0.000 0.523 116 I N 2.574 123.193 120.570 0.083 0.000 2.307 116 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 116 I C 0.350 176.509 176.117 0.070 0.000 1.054 116 I CA -0.296 61.035 61.300 0.052 0.000 1.218 116 I CB 0.814 38.702 38.000 -0.186 0.000 1.398 116 I HN 0.637 nan 8.210 nan 0.000 0.475 117 R N 4.761 125.343 120.500 0.138 0.000 2.637 117 R HA 0.793 5.133 4.340 -0.000 0.000 0.291 117 R C 0.372 176.730 176.300 0.098 0.000 0.963 117 R CA 0.415 56.568 56.100 0.087 0.000 0.901 117 R CB 1.572 31.916 30.300 0.074 0.000 1.160 117 R HN 0.761 nan 8.270 nan 0.000 0.457 118 G N 3.655 112.493 108.800 0.063 0.000 2.601 118 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 118 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 118 G C -2.419 172.525 174.900 0.073 0.000 1.294 118 G CA -0.311 44.827 45.100 0.063 0.000 0.912 118 G HN 0.622 nan 8.290 nan 0.000 0.574 119 P HA 0.513 nan 4.420 nan 0.000 0.276 119 P C -0.542 176.834 177.300 0.127 0.000 1.230 119 P CA 0.801 63.951 63.100 0.082 0.000 0.776 119 P CB 1.357 33.100 31.700 0.072 0.000 0.888 120 A N 3.550 126.419 122.820 0.083 0.000 2.340 120 A HA 0.607 4.926 4.320 -0.000 0.000 0.297 120 A C -0.876 176.751 177.584 0.072 0.000 1.195 120 A CA -0.599 51.488 52.037 0.085 0.000 0.769 120 A CB 0.874 19.800 19.000 -0.124 0.000 1.163 120 A HN 0.306 nan 8.150 nan 0.000 0.472 121 V N 2.284 122.258 119.914 0.100 0.000 2.760 121 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 121 V C 1.104 177.243 176.094 0.075 0.000 1.077 121 V CA 0.317 62.661 62.300 0.073 0.000 0.910 121 V CB 0.993 32.848 31.823 0.052 0.000 1.008 121 V HN 2.071 nan 8.190 nan 0.000 0.424 122 G N 3.876 112.705 108.800 0.048 0.000 2.651 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.315 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.315 122 G C 1.292 176.293 174.900 0.169 0.000 1.258 122 G CA 0.901 46.036 45.100 0.058 0.000 1.002 122 G HN 1.805 nan 8.290 nan 0.000 0.551 123 A N -0.296 122.648 122.820 0.206 0.000 1.997 123 A HA 0.112 4.432 4.320 -0.000 0.000 0.221 123 A C 2.960 180.658 177.584 0.191 0.000 1.172 123 A CA 2.962 55.145 52.037 0.243 0.000 0.645 123 A CB -1.212 17.980 19.000 0.320 0.000 0.813 123 A HN 2.163 nan 8.150 nan 0.000 0.454 124 G N -0.539 108.374 108.800 0.188 0.000 2.402 124 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 124 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 124 G C 1.433 176.434 174.900 0.170 0.000 1.162 124 G CA 1.092 46.349 45.100 0.263 0.000 0.777 124 G HN 0.473 nan 8.290 nan 0.000 0.539 125 L N 0.945 122.194 121.223 0.045 0.000 2.141 125 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 125 L C 2.935 179.640 176.870 -0.276 0.000 1.094 125 L CA 1.079 55.864 54.840 -0.091 0.000 0.763 125 L CB -0.372 41.706 42.059 0.031 0.000 0.908 125 L HN 0.089 nan 8.230 nan 0.000 0.437 126 V N -1.179 118.547 119.914 -0.314 0.000 2.252 126 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 126 V C 2.446 178.409 176.094 -0.218 0.000 1.056 126 V CA 2.022 64.062 62.300 -0.433 0.000 1.022 126 V CB -0.787 30.968 31.823 -0.114 0.000 0.641 126 V HN 0.333 nan 8.190 nan 0.000 0.445 127 V N 0.125 120.016 119.914 -0.038 0.000 2.358 127 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 127 V C 2.721 178.804 176.094 -0.018 0.000 1.047 127 V CA 1.800 64.131 62.300 0.053 0.000 1.035 127 V CB -1.238 30.773 31.823 0.313 0.000 0.658 127 V HN 0.555 nan 8.190 nan 0.000 0.452 128 A N -0.101 122.598 122.820 -0.201 0.000 1.917 128 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 128 A C 2.186 179.596 177.584 -0.290 0.000 1.182 128 A CA 2.070 53.795 52.037 -0.520 0.000 0.633 128 A CB -0.496 17.941 19.000 -0.939 0.000 0.819 128 A HN 0.530 nan 8.150 nan 0.000 0.448 129 L N -1.340 119.742 121.223 -0.235 0.000 2.354 129 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 129 L C 1.776 178.577 176.870 -0.114 0.000 1.091 129 L CA 0.245 54.984 54.840 -0.169 0.000 0.828 129 L CB -0.177 41.812 42.059 -0.117 0.000 0.973 129 L HN 0.296 nan 8.230 nan 0.000 0.461 130 L N 0.058 121.197 121.223 -0.140 0.000 2.591 130 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 130 L C 1.253 178.030 176.870 -0.155 0.000 1.133 130 L CA -0.532 54.231 54.840 -0.128 0.000 0.880 130 L CB -0.319 41.620 42.059 -0.200 0.000 1.033 130 L HN 0.084 nan 8.230 nan 0.000 0.450 131 A N 0.287 123.020 122.820 -0.145 0.000 2.483 131 A HA -0.023 4.297 4.320 -0.000 0.000 0.238 131 A C 0.979 178.516 177.584 -0.079 0.000 1.070 131 A CA -0.149 51.820 52.037 -0.112 0.000 0.770 131 A CB 0.211 19.174 19.000 -0.062 0.000 1.008 131 A HN 0.241 nan 8.150 nan 0.000 0.497 132 D N 0.645 121.004 120.400 -0.068 0.000 2.104 132 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 132 D C 0.267 176.529 176.300 -0.063 0.000 0.994 132 D CA 1.700 55.663 54.000 -0.061 0.000 0.830 132 D CB -0.008 40.760 40.800 -0.053 0.000 0.959 132 D HN 0.550 nan 8.370 nan 0.000 0.452 133 I N 0.779 121.317 120.570 -0.054 0.000 2.439 133 I HA 0.065 4.235 4.170 -0.000 0.000 0.285 133 I C -0.473 175.609 176.117 -0.057 0.000 1.021 133 I CA -0.502 60.764 61.300 -0.056 0.000 1.091 133 I CB 2.028 40.002 38.000 -0.044 0.000 1.242 133 I HN -0.198 nan 8.210 nan 0.000 0.439 134 S N 5.791 121.444 115.700 -0.078 0.000 2.429 134 S HA 0.669 5.139 4.470 -0.000 0.000 0.302 134 S C -0.552 173.998 174.600 -0.085 0.000 1.115 134 S CA -0.703 57.439 58.200 -0.096 0.000 1.095 134 S CB 1.556 64.673 63.200 -0.139 0.000 0.987 134 S HN 0.275 nan 8.310 nan 0.000 0.474 135 V N 2.915 122.789 119.914 -0.065 0.000 2.334 135 V HA 0.717 4.837 4.120 -0.000 0.000 0.281 135 V C 0.359 176.420 176.094 -0.054 0.000 1.016 135 V CA -0.564 61.706 62.300 -0.049 0.000 0.832 135 V CB 0.667 32.476 31.823 -0.023 0.000 0.999 135 V HN 1.124 nan 8.190 nan 0.000 0.439 136 A N 3.923 126.704 122.820 -0.065 0.000 2.317 136 A HA 0.833 5.153 4.320 -0.000 0.000 0.327 136 A C 0.588 178.150 177.584 -0.038 0.000 1.178 136 A CA -0.115 51.883 52.037 -0.064 0.000 0.817 136 A CB 1.110 20.056 19.000 -0.091 0.000 1.189 136 A HN 0.965 nan 8.150 nan 0.000 0.489 137 G N 0.468 109.255 108.800 -0.021 0.000 2.544 137 G HA2 0.327 4.287 3.960 -0.000 0.000 0.242 137 G HA3 0.327 4.287 3.960 -0.000 0.000 0.242 137 G C 0.719 175.610 174.900 -0.015 0.000 1.247 137 G CA -0.508 44.585 45.100 -0.010 0.000 0.840 137 G HN 0.862 nan 8.290 nan 0.000 0.578 138 R N -0.350 120.143 120.500 -0.011 0.000 2.139 138 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 138 R C 2.228 178.524 176.300 -0.006 0.000 1.145 138 R CA 1.915 58.009 56.100 -0.010 0.000 0.976 138 R CB -0.189 30.108 30.300 -0.006 0.000 0.866 138 R HN 0.658 nan 8.270 nan 0.000 0.449 139 T N -3.041 111.513 114.554 0.001 0.000 3.085 139 T HA 0.421 4.771 4.350 -0.000 0.000 0.264 139 T C 0.449 175.154 174.700 0.009 0.000 1.019 139 T CA -0.143 61.961 62.100 0.007 0.000 0.910 139 T CB 0.556 69.431 68.868 0.012 0.000 1.059 139 T HN 0.167 nan 8.240 nan 0.000 0.542 140 A N 1.761 124.582 122.820 0.002 0.000 2.531 140 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 140 A C 0.167 177.751 177.584 0.001 0.000 1.062 140 A CA -0.082 51.957 52.037 0.004 0.000 0.760 140 A CB 0.097 19.091 19.000 -0.011 0.000 0.995 140 A HN 0.534 nan 8.150 nan 0.000 0.501 141 K N 1.789 122.198 120.400 0.015 0.000 2.293 141 K HA 0.502 4.822 4.320 -0.000 0.000 0.267 141 K C -1.278 175.334 176.600 0.021 0.000 1.010 141 K CA 0.048 56.348 56.287 0.022 0.000 0.875 141 K CB 1.208 33.730 32.500 0.037 0.000 1.106 141 K HN 0.601 nan 8.250 nan 0.000 0.450 142 L N 5.880 127.113 121.223 0.015 0.000 2.294 142 L HA 0.538 4.878 4.340 -0.000 0.000 0.283 142 L C -0.491 176.439 176.870 0.099 0.000 1.015 142 L CA -0.619 54.240 54.840 0.032 0.000 0.831 142 L CB 0.672 42.719 42.059 -0.019 0.000 1.217 142 L HN 0.498 nan 8.230 nan 0.000 0.420 143 I N 1.971 122.611 120.570 0.118 0.000 2.497 143 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 143 I C 0.468 176.660 176.117 0.125 0.000 1.060 143 I CA -0.366 61.004 61.300 0.117 0.000 1.071 143 I CB 2.249 40.290 38.000 0.068 0.000 1.216 143 I HN 0.550 nan 8.210 nan 0.000 0.442 144 D N 4.888 125.373 120.400 0.141 0.000 2.097 144 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 144 D C 1.782 178.070 176.300 -0.021 0.000 0.989 144 D CA 2.343 56.415 54.000 0.120 0.000 0.827 144 D CB 0.262 41.051 40.800 -0.019 0.000 0.966 144 D HN 0.896 nan 8.370 nan 0.000 0.456 145 G N -1.326 107.443 108.800 -0.052 0.000 2.205 145 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.261 145 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.261 145 G C 0.778 175.563 174.900 -0.192 0.000 0.980 145 G CA 0.905 45.932 45.100 -0.123 0.000 0.632 145 G HN 0.507 nan 8.290 nan 0.000 0.533 146 H N 0.572 119.601 119.070 -0.069 0.000 2.299 146 H HA 0.028 4.584 4.556 -0.000 0.000 0.302 146 H C 3.019 178.256 175.328 -0.152 0.000 1.078 146 H CA 2.786 58.764 56.048 -0.116 0.000 1.323 146 H CB -0.292 29.386 29.762 -0.140 0.000 1.381 146 H HN 0.563 nan 8.280 nan 0.000 0.498 147 T N -0.900 113.630 114.554 -0.040 0.000 2.833 147 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 147 T C 1.876 176.513 174.700 -0.105 0.000 1.054 147 T CA 1.310 63.336 62.100 -0.122 0.000 1.135 147 T CB -0.035 68.754 68.868 -0.132 0.000 0.869 147 T HN 0.258 nan 8.240 nan 0.000 0.466 148 K N 0.332 120.717 120.400 -0.026 0.000 2.148 148 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 148 K C 2.171 178.858 176.600 0.144 0.000 1.050 148 K CA 0.920 57.250 56.287 0.071 0.000 0.942 148 K CB -0.234 32.286 32.500 0.033 0.000 0.724 148 K HN 0.364 nan 8.250 nan 0.000 0.446 149 L N -0.532 120.715 121.223 0.039 0.000 2.270 149 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 149 L C 0.894 177.785 176.870 0.036 0.000 1.104 149 L CA 1.733 56.601 54.840 0.046 0.000 0.804 149 L CB 0.462 42.499 42.059 -0.037 0.000 0.937 149 L HN 0.423 nan 8.230 nan 0.000 0.450 150 G N -0.778 107.945 108.800 -0.129 0.000 2.148 150 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.157 150 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.157 150 G C -0.029 174.660 174.900 -0.351 0.000 1.012 150 G CA -0.001 44.905 45.100 -0.323 0.000 0.677 150 G HN 0.759 nan 8.290 nan 0.000 0.506 151 V N -2.342 117.367 119.914 -0.341 0.000 3.001 151 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 151 V C 0.617 176.548 176.094 -0.271 0.000 1.099 151 V CA -0.628 61.417 62.300 -0.424 0.000 0.989 151 V CB 1.544 32.907 31.823 -0.767 0.000 1.040 151 V HN 1.772 nan 8.190 nan 0.000 0.434 152 A N 2.039 124.691 122.820 -0.279 0.000 2.483 152 A HA 0.666 4.986 4.320 -0.000 0.000 0.238 152 A C 0.868 178.263 177.584 -0.315 0.000 1.070 152 A CA 0.158 52.053 52.037 -0.237 0.000 0.770 152 A CB 0.169 19.049 19.000 -0.200 0.000 1.008 152 A HN 2.322 nan 8.150 nan 0.000 0.497 153 A N 2.084 124.717 122.820 -0.312 0.000 2.981 153 A HA 0.476 4.796 4.320 -0.000 0.000 0.280 153 A C 1.016 178.318 177.584 -0.470 0.000 1.743 153 A CA 0.257 51.984 52.037 -0.517 0.000 1.430 153 A CB -1.076 17.740 19.000 -0.307 0.000 1.085 153 A HN 1.531 nan 8.150 nan 0.000 0.597 154 G N 0.804 109.297 108.800 -0.512 0.000 3.805 154 G HA2 0.292 4.252 3.960 -0.000 0.000 0.290 154 G HA3 0.292 4.252 3.960 -0.000 0.000 0.290 154 G C 0.316 175.217 174.900 0.003 0.000 1.077 154 G CA 0.553 45.527 45.100 -0.210 0.000 0.852 154 G HN 0.688 nan 8.290 nan 0.000 0.531 155 D N -0.908 119.536 120.400 0.074 0.000 2.433 155 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 155 D C 1.259 177.922 176.300 0.604 0.000 1.114 155 D CA 0.486 54.735 54.000 0.415 0.000 0.837 155 D CB -0.122 40.936 40.800 0.430 0.000 0.984 155 D HN 0.460 nan 8.370 nan 0.000 0.505 156 H N -2.389 116.871 119.070 0.317 0.000 1.804 156 H HA 0.101 4.657 4.556 -0.000 0.000 0.116 156 H C 1.252 176.624 175.328 0.074 0.000 0.914 156 H CA 0.451 56.556 56.048 0.094 0.000 0.419 156 H CB -0.802 28.974 29.762 0.023 0.000 0.319 156 H HN 0.030 nan 8.280 nan 0.000 0.215 157 A N 2.306 124.563 122.820 -0.938 0.000 1.940 157 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 157 A C 2.552 179.982 177.584 -0.257 0.000 1.176 157 A CA 2.765 54.303 52.037 -0.831 0.000 0.631 157 A CB -1.013 17.359 19.000 -1.046 0.000 0.814 157 A HN 0.793 nan 8.150 nan 0.000 0.446 158 A N -0.989 121.754 122.820 -0.127 0.000 2.121 158 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 158 A C 1.968 179.591 177.584 0.065 0.000 1.154 158 A CA 1.180 53.217 52.037 -0.001 0.000 0.679 158 A CB -0.446 18.572 19.000 0.030 0.000 0.795 158 A HN 0.551 nan 8.150 nan 0.000 0.458 159 I N -0.873 119.709 120.570 0.021 0.000 3.419 159 I HA -0.132 4.038 4.170 -0.000 0.000 0.286 159 I C 1.697 177.707 176.117 -0.178 0.000 1.268 159 I CA 1.241 62.498 61.300 -0.071 0.000 1.414 159 I CB 0.278 38.099 38.000 -0.298 0.000 1.074 159 I HN 0.667 nan 8.210 nan 0.000 0.457 160 C N -4.323 114.908 119.300 -0.115 0.000 4.061 160 C HA 0.182 4.642 4.460 -0.000 0.000 0.568 160 C C 2.024 177.114 174.990 0.166 0.000 1.261 160 C CA -0.748 58.203 59.018 -0.111 0.000 2.569 160 C CB -1.115 26.301 27.740 -0.541 0.000 3.702 160 C HN 0.477 nan 8.230 nan 0.000 0.477 161 W N 3.034 124.298 121.300 -0.060 0.000 2.318 161 W HA 0.055 4.715 4.660 -0.000 0.000 0.313 161 W C -0.668 175.875 176.519 0.040 0.000 1.221 161 W CA 2.742 60.085 57.345 -0.003 0.000 1.266 161 W CB -2.058 27.390 29.460 -0.021 0.000 1.150 161 W HN 0.305 nan 8.180 nan 0.000 0.496 162 P HA -0.158 nan 4.420 nan 0.000 0.218 162 P C 1.614 179.002 177.300 0.147 0.000 1.148 162 P CA 1.302 64.516 63.100 0.189 0.000 0.822 162 P CB -0.162 31.635 31.700 0.162 0.000 0.784 163 L N -2.103 119.217 121.223 0.163 0.000 2.592 163 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 163 L C 1.571 178.467 176.870 0.044 0.000 1.127 163 L CA 0.953 55.865 54.840 0.120 0.000 0.884 163 L CB -0.701 41.488 42.059 0.216 0.000 1.065 163 L HN -0.102 nan 8.230 nan 0.000 0.457 164 L N -2.054 119.185 121.223 0.027 0.000 2.433 164 L HA 0.118 4.458 4.340 -0.000 0.000 0.200 164 L C 1.652 178.473 176.870 -0.082 0.000 1.059 164 L CA 0.781 55.578 54.840 -0.073 0.000 0.835 164 L CB 0.058 42.003 42.059 -0.191 0.000 1.076 164 L HN 0.138 nan 8.230 nan 0.000 0.481 165 V N -3.988 115.906 119.914 -0.034 0.000 3.432 165 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 165 V C 0.624 176.759 176.094 0.067 0.000 1.464 165 V CA 0.050 62.349 62.300 -0.001 0.000 1.046 165 V CB -0.250 31.573 31.823 0.000 0.000 0.887 165 V HN 0.379 nan 8.190 nan 0.000 0.441 166 G N 0.859 109.708 108.800 0.081 0.000 2.758 166 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 166 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 166 G C -0.205 174.773 174.900 0.131 0.000 1.389 166 G CA 0.161 45.316 45.100 0.091 0.000 0.845 166 G HN 0.626 nan 8.290 nan 0.000 0.572 167 M N 1.542 121.210 119.600 0.114 0.000 2.319 167 M HA 0.331 4.811 4.480 -0.000 0.000 0.265 167 M C 2.535 178.911 176.300 0.126 0.000 1.068 167 M CA 2.907 58.280 55.300 0.121 0.000 1.118 167 M CB -0.518 32.136 32.600 0.091 0.000 1.395 167 M HN 1.491 nan 8.290 nan 0.000 0.435 168 A N -0.069 122.817 122.820 0.110 0.000 1.897 168 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 168 A C 2.054 179.729 177.584 0.152 0.000 1.181 168 A CA 1.297 53.394 52.037 0.100 0.000 0.620 168 A CB -0.441 18.595 19.000 0.059 0.000 0.821 168 A HN 0.378 nan 8.150 nan 0.000 0.443 169 K N 0.027 120.546 120.400 0.199 0.000 2.155 169 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 169 K C 2.194 179.081 176.600 0.479 0.000 1.052 169 K CA 1.164 57.655 56.287 0.340 0.000 0.948 169 K CB -0.733 31.963 32.500 0.327 0.000 0.728 169 K HN 0.427 nan 8.250 nan 0.000 0.448 170 A N 1.772 124.822 122.820 0.384 0.000 1.873 170 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 170 A C 2.149 179.875 177.584 0.237 0.000 1.186 170 A CA 1.563 53.863 52.037 0.438 0.000 0.616 170 A CB -0.297 18.913 19.000 0.350 0.000 0.823 170 A HN 0.227 nan 8.150 nan 0.000 0.442 171 K N -1.760 118.737 120.400 0.162 0.000 2.026 171 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 171 K C 1.977 178.614 176.600 0.062 0.000 1.048 171 K CA 1.637 57.968 56.287 0.074 0.000 0.929 171 K CB -0.422 32.117 32.500 0.065 0.000 0.713 171 K HN 0.566 nan 8.250 nan 0.000 0.439 172 Y N 0.567 120.858 120.300 -0.014 0.000 2.053 172 Y HA -0.344 4.206 4.550 -0.000 0.000 0.277 172 Y C 1.926 177.729 175.900 -0.162 0.000 1.159 172 Y CA 1.766 59.782 58.100 -0.139 0.000 1.125 172 Y CB -0.563 37.736 38.460 -0.268 0.000 0.969 172 Y HN 0.058 nan 8.280 nan 0.000 0.492 173 Y N -0.493 119.811 120.300 0.006 0.000 2.314 173 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 173 Y C 2.294 178.075 175.900 -0.198 0.000 1.129 173 Y CA 1.361 59.418 58.100 -0.071 0.000 1.201 173 Y CB -0.393 38.250 38.460 0.305 0.000 0.999 173 Y HN 0.132 nan 8.280 nan 0.000 0.541 174 L N -1.213 119.938 121.223 -0.120 0.000 2.270 174 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 174 L C 1.964 178.720 176.870 -0.191 0.000 1.104 174 L CA 0.623 55.301 54.840 -0.270 0.000 0.804 174 L CB -0.350 41.474 42.059 -0.392 0.000 0.937 174 L HN 0.228 nan 8.230 nan 0.000 0.450 175 L N -0.561 120.561 121.223 -0.169 0.000 2.049 175 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 175 L C 2.806 179.573 176.870 -0.171 0.000 1.074 175 L CA 1.836 56.584 54.840 -0.153 0.000 0.749 175 L CB -0.875 41.112 42.059 -0.119 0.000 0.907 175 L HN 0.393 nan 8.230 nan 0.000 0.439 176 T N -4.529 109.872 114.554 -0.256 0.000 2.985 176 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 176 T C 1.345 175.941 174.700 -0.174 0.000 1.076 176 T CA 0.573 62.518 62.100 -0.259 0.000 1.135 176 T CB -0.494 68.083 68.868 -0.484 0.000 0.890 176 T HN 0.380 nan 8.240 nan 0.000 0.480 177 C N 1.943 121.153 119.300 -0.150 0.000 4.358 177 C HA -0.109 4.351 4.460 -0.000 0.000 0.287 177 C C 0.504 175.491 174.990 -0.005 0.000 1.414 177 C CA -0.047 58.940 59.018 -0.051 0.000 1.949 177 C CB -2.385 25.333 27.740 -0.037 0.000 1.274 177 C HN 0.634 nan 8.230 nan 0.000 0.793 178 E N 0.941 121.111 120.200 -0.050 0.000 2.481 178 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 178 E C 0.806 177.533 176.600 0.211 0.000 0.992 178 E CA 0.737 57.167 56.400 0.050 0.000 0.938 178 E CB 0.545 30.234 29.700 -0.018 0.000 0.933 178 E HN 0.522 nan 8.360 nan 0.000 0.453 179 T N 2.789 117.448 114.554 0.175 0.000 2.930 179 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 179 T C 0.024 174.842 174.700 0.198 0.000 1.045 179 T CA -0.273 61.922 62.100 0.157 0.000 1.134 179 T CB 0.270 69.198 68.868 0.101 0.000 0.961 179 T HN 0.160 nan 8.240 nan 0.000 0.545 180 L N 4.860 126.137 121.223 0.090 0.000 2.325 180 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 180 L C -0.931 175.921 176.870 -0.030 0.000 1.004 180 L CA -0.413 54.400 54.840 -0.044 0.000 0.823 180 L CB 0.827 42.698 42.059 -0.315 0.000 1.236 180 L HN 0.562 nan 8.230 nan 0.000 0.415 181 L N 4.336 125.550 121.223 -0.015 0.000 2.357 181 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 181 L C 1.595 178.439 176.870 -0.044 0.000 1.080 181 L CA -0.146 54.687 54.840 -0.012 0.000 0.803 181 L CB 1.396 43.462 42.059 0.012 0.000 1.174 181 L HN 0.818 nan 8.230 nan 0.000 0.443 182 G N 0.470 109.244 108.800 -0.043 0.000 2.469 182 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 182 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 182 G C 1.264 176.128 174.900 -0.060 0.000 1.136 182 G CA 0.874 45.937 45.100 -0.062 0.000 0.759 182 G HN 0.854 nan 8.290 nan 0.000 0.562 183 E N -0.010 120.167 120.200 -0.038 0.000 2.047 183 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 183 E C 2.311 178.889 176.600 -0.037 0.000 0.987 183 E CA 1.246 57.626 56.400 -0.033 0.000 0.799 183 E CB -0.096 29.594 29.700 -0.016 0.000 0.752 183 E HN 0.428 nan 8.360 nan 0.000 0.449 184 E N 0.454 120.635 120.200 -0.033 0.000 2.106 184 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 184 E C 1.732 178.285 176.600 -0.079 0.000 0.984 184 E CA 1.343 57.725 56.400 -0.030 0.000 0.806 184 E CB -0.313 29.392 29.700 0.008 0.000 0.750 184 E HN 0.327 nan 8.360 nan 0.000 0.458 185 A N 1.184 123.930 122.820 -0.123 0.000 1.917 185 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 185 A C 2.238 179.731 177.584 -0.151 0.000 1.182 185 A CA 1.921 53.849 52.037 -0.182 0.000 0.633 185 A CB -0.723 18.161 19.000 -0.193 0.000 0.819 185 A HN 0.359 nan 8.150 nan 0.000 0.448 186 E N 0.037 120.171 120.200 -0.110 0.000 2.072 186 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 186 E C 2.240 178.794 176.600 -0.077 0.000 0.982 186 E CA 1.115 57.459 56.400 -0.094 0.000 0.803 186 E CB -0.313 29.343 29.700 -0.073 0.000 0.755 186 E HN 0.640 nan 8.360 nan 0.000 0.453 187 R N 0.872 121.337 120.500 -0.059 0.000 2.091 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 187 R C 2.575 178.850 176.300 -0.041 0.000 1.136 187 R CA 1.920 57.996 56.100 -0.040 0.000 0.959 187 R CB -0.447 29.840 30.300 -0.022 0.000 0.856 187 R HN 0.360 nan 8.270 nan 0.000 0.437 188 I N -3.902 116.637 120.570 -0.051 0.000 3.793 188 I HA 0.359 4.529 4.170 -0.000 0.000 0.315 188 I C 0.825 176.899 176.117 -0.071 0.000 1.275 188 I CA 0.698 61.975 61.300 -0.038 0.000 1.214 188 I CB 0.759 38.757 38.000 -0.003 0.000 1.018 188 I HN 0.319 nan 8.210 nan 0.000 0.439 189 G N 1.895 110.633 108.800 -0.103 0.000 2.163 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.213 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.213 189 G C 0.497 175.291 174.900 -0.177 0.000 0.991 189 G CA 0.274 45.302 45.100 -0.120 0.000 0.653 189 G HN 0.369 nan 8.290 nan 0.000 0.518 190 L N 0.637 121.716 121.223 -0.240 0.000 2.141 190 L HA 0.436 4.776 4.340 -0.000 0.000 0.209 190 L C 1.478 178.179 176.870 -0.281 0.000 1.094 190 L CA 2.200 56.824 54.840 -0.360 0.000 0.763 190 L CB 0.161 41.922 42.059 -0.497 0.000 0.908 190 L HN 0.864 nan 8.230 nan 0.000 0.437 191 V N -5.709 114.080 119.914 -0.208 0.000 3.001 191 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 191 V C 0.972 176.989 176.094 -0.128 0.000 1.099 191 V CA -0.190 62.009 62.300 -0.168 0.000 0.989 191 V CB 1.338 33.065 31.823 -0.161 0.000 1.040 191 V HN 0.004 nan 8.190 nan 0.000 0.434 192 S N 2.261 117.895 115.700 -0.110 0.000 2.368 192 S HA 0.240 4.710 4.470 -0.000 0.000 0.224 192 S C 0.425 174.979 174.600 -0.077 0.000 1.029 192 S CA 1.125 59.271 58.200 -0.090 0.000 0.988 192 S CB -0.459 62.694 63.200 -0.079 0.000 0.838 192 S HN 0.593 nan 8.310 nan 0.000 0.462 193 L N -0.203 120.976 121.223 -0.073 0.000 2.434 193 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 193 L C -1.308 175.527 176.870 -0.059 0.000 0.983 193 L CA -0.694 54.111 54.840 -0.059 0.000 0.820 193 L CB 2.263 44.294 42.059 -0.047 0.000 1.361 193 L HN 0.130 nan 8.230 nan 0.000 0.410 194 C N 3.825 123.096 119.300 -0.049 0.000 2.340 194 C HA 0.838 5.298 4.460 -0.000 0.000 0.323 194 C C -0.140 174.832 174.990 -0.030 0.000 1.260 194 C CA -0.335 58.658 59.018 -0.043 0.000 1.464 194 C CB 0.483 28.197 27.740 -0.043 0.000 2.156 194 C HN 0.582 nan 8.230 nan 0.000 0.476 195 V N 3.174 123.073 119.914 -0.024 0.000 3.126 195 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 195 V C -0.409 175.678 176.094 -0.012 0.000 1.138 195 V CA -0.633 61.657 62.300 -0.017 0.000 1.034 195 V CB 1.359 33.174 31.823 -0.014 0.000 1.075 195 V HN 0.742 nan 8.190 nan 0.000 0.442 196 D N 2.045 122.440 120.400 -0.008 0.000 2.571 196 D HA -0.001 4.639 4.640 -0.000 0.000 0.231 196 D C 0.872 177.171 176.300 -0.001 0.000 1.133 196 D CA 0.563 54.560 54.000 -0.004 0.000 0.862 196 D CB 0.829 41.627 40.800 -0.003 0.000 1.179 196 D HN 0.701 nan 8.370 nan 0.000 0.474 197 D N 1.746 122.147 120.400 0.002 0.000 2.170 197 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 197 D C 1.016 177.321 176.300 0.008 0.000 1.004 197 D CA 1.197 55.201 54.000 0.007 0.000 0.860 197 D CB 0.046 40.852 40.800 0.010 0.000 0.931 197 D HN 0.482 nan 8.370 nan 0.000 0.448 198 D N 0.446 120.849 120.400 0.006 0.000 2.350 198 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 198 D C 0.784 177.086 176.300 0.004 0.000 0.968 198 D CA 0.669 54.673 54.000 0.005 0.000 0.894 198 D CB -0.047 40.755 40.800 0.003 0.000 0.909 198 D HN 0.271 nan 8.370 nan 0.000 0.520 199 D N -0.278 120.123 120.400 0.002 0.000 2.398 199 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 199 D C 2.087 178.388 176.300 0.001 0.000 1.094 199 D CA -0.041 53.959 54.000 0.000 0.000 0.839 199 D CB 0.895 41.693 40.800 -0.003 0.000 0.963 199 D HN 0.008 nan 8.370 nan 0.000 0.506 200 V N 1.023 120.940 119.914 0.006 0.000 2.255 200 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 200 V C 2.403 178.505 176.094 0.014 0.000 1.051 200 V CA 1.233 63.539 62.300 0.009 0.000 1.018 200 V CB -0.323 31.511 31.823 0.019 0.000 0.641 200 V HN 0.197 nan 8.190 nan 0.000 0.445 201 L N 0.986 122.219 121.223 0.016 0.000 2.017 201 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 201 L C 2.718 179.593 176.870 0.008 0.000 1.073 201 L CA 2.563 57.413 54.840 0.017 0.000 0.745 201 L CB -0.856 41.211 42.059 0.013 0.000 0.894 201 L HN 0.550 nan 8.230 nan 0.000 0.432 202 S N -2.838 112.864 115.700 0.004 0.000 2.387 202 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 202 S C 1.881 176.479 174.600 -0.002 0.000 1.026 202 S CA 1.284 59.483 58.200 -0.001 0.000 0.972 202 S CB -1.038 62.160 63.200 -0.002 0.000 0.814 202 S HN 0.482 nan 8.310 nan 0.000 0.477 203 T N 2.784 117.336 114.554 -0.003 0.000 2.720 203 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 203 T C 2.160 176.857 174.700 -0.005 0.000 1.037 203 T CA 1.665 63.761 62.100 -0.006 0.000 1.144 203 T CB -0.826 68.037 68.868 -0.009 0.000 0.864 203 T HN 0.658 nan 8.240 nan 0.000 0.444 204 A N 1.115 123.936 122.820 0.001 0.000 1.929 204 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 204 A C 2.625 180.211 177.584 0.004 0.000 1.176 204 A CA 1.515 53.555 52.037 0.005 0.000 0.628 204 A CB -0.968 18.044 19.000 0.019 0.000 0.816 204 A HN 0.493 nan 8.150 nan 0.000 0.444 205 A N -0.328 122.494 122.820 0.003 0.000 1.930 205 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 205 A C 2.360 179.941 177.584 -0.006 0.000 1.175 205 A CA 1.822 53.858 52.037 -0.002 0.000 0.627 205 A CB -1.286 17.712 19.000 -0.004 0.000 0.815 205 A HN 0.669 nan 8.150 nan 0.000 0.443 206 G N 0.058 108.854 108.800 -0.007 0.000 2.418 206 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 206 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 206 G C 1.522 176.415 174.900 -0.011 0.000 1.158 206 G CA 1.143 46.237 45.100 -0.010 0.000 0.771 206 G HN 0.469 nan 8.290 nan 0.000 0.545 207 I N 1.349 121.912 120.570 -0.011 0.000 2.202 207 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 207 I C 3.293 179.402 176.117 -0.012 0.000 1.091 207 I CA 0.939 62.231 61.300 -0.014 0.000 1.368 207 I CB -0.191 37.800 38.000 -0.016 0.000 1.058 207 I HN 0.234 nan 8.210 nan 0.000 0.410 208 A N 0.925 123.740 122.820 -0.007 0.000 1.908 208 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 208 A C 2.444 180.021 177.584 -0.010 0.000 1.181 208 A CA 2.035 54.069 52.037 -0.005 0.000 0.627 208 A CB -1.547 17.453 19.000 0.000 0.000 0.818 208 A HN 0.469 nan 8.150 nan 0.000 0.445 209 G N -0.309 108.483 108.800 -0.012 0.000 2.446 209 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 209 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 209 G C 1.688 176.577 174.900 -0.018 0.000 1.168 209 G CA 1.160 46.251 45.100 -0.015 0.000 0.771 209 G HN 0.577 nan 8.290 nan 0.000 0.551 210 K N -0.040 120.349 120.400 -0.018 0.000 2.026 210 K HA 0.051 4.371 4.320 -0.000 0.000 0.208 210 K C 2.569 179.154 176.600 -0.025 0.000 1.048 210 K CA 0.844 57.118 56.287 -0.021 0.000 0.929 210 K CB -0.372 32.116 32.500 -0.021 0.000 0.713 210 K HN 0.282 nan 8.250 nan 0.000 0.439 211 L N 0.600 121.810 121.223 -0.023 0.000 2.079 211 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 211 L C 2.537 179.390 176.870 -0.029 0.000 1.081 211 L CA 1.190 56.015 54.840 -0.025 0.000 0.752 211 L CB -0.573 41.474 42.059 -0.020 0.000 0.896 211 L HN 0.204 nan 8.230 nan 0.000 0.433 212 A N -1.148 121.657 122.820 -0.024 0.000 2.066 212 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 212 A C 2.027 179.590 177.584 -0.034 0.000 1.157 212 A CA 0.943 52.964 52.037 -0.026 0.000 0.670 212 A CB -0.124 18.865 19.000 -0.019 0.000 0.804 212 A HN 0.361 nan 8.150 nan 0.000 0.453 213 Q N -0.173 119.606 119.800 -0.034 0.000 2.319 213 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 213 Q C 1.057 177.029 176.000 -0.046 0.000 0.896 213 Q CA 0.503 56.284 55.803 -0.037 0.000 0.942 213 Q CB -0.341 28.379 28.738 -0.030 0.000 1.083 213 Q HN 0.536 nan 8.270 nan 0.000 0.510 214 G N 0.336 109.106 108.800 -0.049 0.000 2.563 214 G HA2 0.445 4.405 3.960 -0.000 0.000 0.283 214 G HA3 0.445 4.405 3.960 -0.000 0.000 0.283 214 G C -0.625 174.227 174.900 -0.080 0.000 1.309 214 G CA -0.175 44.891 45.100 -0.057 0.000 1.022 214 G HN 0.229 nan 8.290 nan 0.000 0.501 215 A N -0.637 122.131 122.820 -0.088 0.000 2.438 215 A HA 0.307 4.627 4.320 -0.000 0.000 0.280 215 A C 1.274 178.759 177.584 -0.164 0.000 1.160 215 A CA 0.246 52.208 52.037 -0.124 0.000 0.821 215 A CB 0.380 19.317 19.000 -0.104 0.000 1.101 215 A HN 0.831 nan 8.150 nan 0.000 0.515 216 Q N 2.393 122.059 119.800 -0.224 0.000 1.993 216 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 216 Q C 1.286 177.117 176.000 -0.280 0.000 0.984 216 Q CA 2.348 58.011 55.803 -0.234 0.000 0.837 216 Q CB -0.274 28.309 28.738 -0.259 0.000 0.902 216 Q HN 0.976 nan 8.270 nan 0.000 0.423 217 H N -0.645 118.127 119.070 -0.498 0.000 2.387 217 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 217 H C 2.029 176.862 175.328 -0.825 0.000 1.099 217 H CA 0.562 55.982 56.048 -1.046 0.000 1.315 217 H CB 0.040 28.921 29.762 -1.468 0.000 1.380 217 H HN 0.480 nan 8.280 nan 0.000 0.513 218 A N 0.941 123.586 122.820 -0.292 0.000 1.898 218 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 218 A C 2.358 179.913 177.584 -0.049 0.000 1.181 218 A CA 1.236 53.209 52.037 -0.107 0.000 0.620 218 A CB -0.519 18.442 19.000 -0.064 0.000 0.819 218 A HN 0.308 nan 8.150 nan 0.000 0.442 219 I N -0.770 119.752 120.570 -0.081 0.000 2.286 219 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 219 I C 2.795 178.908 176.117 -0.007 0.000 1.104 219 I CA 1.240 62.517 61.300 -0.039 0.000 1.397 219 I CB -0.305 37.666 38.000 -0.049 0.000 1.072 219 I HN 0.431 nan 8.210 nan 0.000 0.417 220 Q N -0.413 119.367 119.800 -0.033 0.000 2.123 220 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 220 Q C 2.025 178.156 176.000 0.218 0.000 0.966 220 Q CA 1.286 57.119 55.803 0.051 0.000 0.845 220 Q CB -0.084 28.673 28.738 0.030 0.000 0.907 220 Q HN 0.527 nan 8.270 nan 0.000 0.439 221 W N 0.429 121.740 121.300 0.017 0.000 2.467 221 W HA -0.003 4.657 4.660 0.000 0.000 0.275 221 W C 2.048 178.555 176.519 -0.019 0.000 1.239 221 W CA 0.675 58.017 57.345 -0.006 0.000 1.266 221 W CB -0.887 28.575 29.460 0.004 0.000 1.112 221 W HN 0.099 nan 8.180 nan 0.000 0.576 222 T N 0.100 114.771 114.554 0.195 0.000 2.732 222 T HA -0.178 4.172 4.350 -0.000 0.000 0.261 222 T C 1.926 176.649 174.700 0.037 0.000 1.040 222 T CA 1.602 63.758 62.100 0.094 0.000 1.145 222 T CB -0.175 68.725 68.868 0.053 0.000 0.866 222 T HN 0.048 nan 8.240 nan 0.000 0.427 223 K N 1.085 121.499 120.400 0.023 0.000 2.044 223 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 223 K C 2.519 179.089 176.600 -0.051 0.000 1.049 223 K CA 1.530 57.805 56.287 -0.021 0.000 0.927 223 K CB -0.144 32.352 32.500 -0.007 0.000 0.713 223 K HN 0.170 nan 8.250 nan 0.000 0.443 224 R N 0.264 120.752 120.500 -0.021 0.000 2.073 224 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 224 R C 2.262 178.377 176.300 -0.309 0.000 1.134 224 R CA 2.051 58.075 56.100 -0.126 0.000 0.952 224 R CB -0.252 30.022 30.300 -0.044 0.000 0.850 224 R HN 0.110 nan 8.270 nan 0.000 0.433 225 S N 0.975 116.586 115.700 -0.148 0.000 2.365 225 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 225 S C 1.886 176.487 174.600 0.003 0.000 1.039 225 S CA 1.513 59.672 58.200 -0.068 0.000 1.033 225 S CB -0.270 62.969 63.200 0.065 0.000 0.887 225 S HN 0.293 nan 8.310 nan 0.000 0.447 226 L N 1.523 122.743 121.223 -0.004 0.000 2.046 226 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 226 L C 2.102 178.962 176.870 -0.017 0.000 1.077 226 L CA 0.933 55.780 54.840 0.012 0.000 0.747 226 L CB -0.702 41.284 42.059 -0.121 0.000 0.896 226 L HN 0.235 nan 8.230 nan 0.000 0.432 227 N N -0.781 117.839 118.700 -0.133 0.000 2.348 227 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 227 N C 1.690 177.197 175.510 -0.004 0.000 1.019 227 N CA 0.862 53.836 53.050 -0.126 0.000 0.880 227 N CB -0.357 38.059 38.487 -0.119 0.000 0.965 227 N HN 0.368 nan 8.380 nan 0.000 0.437 228 H N -1.428 117.686 119.070 0.073 0.000 2.457 228 H HA -0.107 4.449 4.556 0.000 0.000 0.297 228 H C 1.411 176.775 175.328 0.061 0.000 1.092 228 H CA 0.818 56.889 56.048 0.039 0.000 1.309 228 H CB -0.364 29.381 29.762 -0.027 0.000 1.382 228 H HN 0.400 nan 8.280 nan 0.000 0.535 229 W N 0.101 121.416 121.300 0.024 0.000 2.363 229 W HA -0.174 4.486 4.660 0.000 0.000 0.296 229 W C 2.076 178.669 176.519 0.123 0.000 1.212 229 W CA 0.814 58.165 57.345 0.009 0.000 1.260 229 W CB -0.635 28.757 29.460 -0.114 0.000 1.131 229 W HN 0.164 nan 8.180 nan 0.000 0.530 230 Y N -0.255 120.186 120.300 0.234 0.000 2.243 230 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 230 Y C 2.356 178.308 175.900 0.086 0.000 1.124 230 Y CA 0.612 58.782 58.100 0.118 0.000 1.159 230 Y CB -1.204 37.276 38.460 0.035 0.000 1.008 230 Y HN -0.085 nan 8.280 nan 0.000 0.527 231 R N 0.336 120.990 120.500 0.255 0.000 2.127 231 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 231 R C 2.218 178.605 176.300 0.146 0.000 1.134 231 R CA 1.695 57.900 56.100 0.175 0.000 0.975 231 R CB -0.595 29.810 30.300 0.175 0.000 0.865 231 R HN 0.454 nan 8.270 nan 0.000 0.447 232 M N -0.782 118.894 119.600 0.126 0.000 2.557 232 M HA 0.015 4.495 4.480 -0.000 0.000 0.259 232 M C 0.816 177.174 176.300 0.096 0.000 1.086 232 M CA 1.405 56.746 55.300 0.068 0.000 1.096 232 M CB 0.260 32.855 32.600 -0.008 0.000 1.424 232 M HN -0.056 nan 8.290 nan 0.000 0.488 233 M N 0.650 120.338 119.600 0.147 0.000 2.431 233 M HA 0.277 4.757 4.480 -0.000 0.000 0.237 233 M C 1.881 178.289 176.300 0.179 0.000 1.130 233 M CA 0.257 55.649 55.300 0.153 0.000 1.002 233 M CB -1.285 31.421 32.600 0.177 0.000 1.524 233 M HN 0.423 nan 8.290 nan 0.000 0.482 234 G N 2.416 111.326 108.800 0.184 0.000 2.491 234 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 234 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 234 G C -0.942 174.092 174.900 0.224 0.000 1.180 234 G CA 0.682 45.931 45.100 0.248 0.000 0.774 234 G HN 0.327 nan 8.290 nan 0.000 0.562 235 P HA -0.016 nan 4.420 nan 0.000 0.217 235 P C 2.046 179.388 177.300 0.070 0.000 1.150 235 P CA 1.617 64.768 63.100 0.085 0.000 0.832 235 P CB -0.187 31.548 31.700 0.059 0.000 0.787 236 T N -0.722 113.889 114.554 0.094 0.000 2.746 236 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 236 T C 1.430 176.191 174.700 0.103 0.000 1.039 236 T CA 1.055 63.203 62.100 0.080 0.000 1.142 236 T CB -1.017 67.905 68.868 0.091 0.000 0.866 236 T HN 0.035 nan 8.240 nan 0.000 0.444 237 F N 2.303 122.266 119.950 0.021 0.000 2.126 237 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 237 F C 2.153 177.970 175.800 0.027 0.000 1.096 237 F CA 1.356 59.365 58.000 0.015 0.000 1.255 237 F CB -0.362 38.653 39.000 0.026 0.000 0.997 237 F HN 0.190 nan 8.300 nan 0.000 0.479 238 E N -0.693 119.380 120.200 -0.212 0.000 2.274 238 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 238 E C 2.081 178.548 176.600 -0.222 0.000 0.996 238 E CA 1.326 57.532 56.400 -0.323 0.000 0.840 238 E CB -0.253 29.386 29.700 -0.101 0.000 0.772 238 E HN 0.408 nan 8.360 nan 0.000 0.491 239 T N 0.923 115.401 114.554 -0.127 0.000 2.708 239 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 239 T C 2.248 176.879 174.700 -0.116 0.000 1.037 239 T CA 1.695 63.743 62.100 -0.086 0.000 1.146 239 T CB -0.263 68.581 68.868 -0.041 0.000 0.865 239 T HN 0.278 nan 8.240 nan 0.000 0.435 240 S N 1.325 116.935 115.700 -0.150 0.000 2.382 240 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 240 S C 2.164 176.665 174.600 -0.165 0.000 1.027 240 S CA 1.021 59.133 58.200 -0.147 0.000 0.991 240 S CB -0.974 62.155 63.200 -0.119 0.000 0.823 240 S HN 0.284 nan 8.310 nan 0.000 0.469 241 V N 2.627 122.374 119.914 -0.278 0.000 2.233 241 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 241 V C 3.005 179.154 176.094 0.091 0.000 1.050 241 V CA 2.024 64.247 62.300 -0.127 0.000 1.010 241 V CB -1.805 29.827 31.823 -0.318 0.000 0.637 241 V HN 0.647 nan 8.190 nan 0.000 0.444 242 G N -0.166 108.630 108.800 -0.007 0.000 2.476 242 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 242 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 242 G C 1.586 176.527 174.900 0.068 0.000 1.164 242 G CA 1.326 46.454 45.100 0.047 0.000 0.768 242 G HN 0.470 nan 8.290 nan 0.000 0.560 243 L N 0.208 121.432 121.223 0.001 0.000 2.042 243 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 243 L C 2.772 179.612 176.870 -0.051 0.000 1.076 243 L CA 1.682 56.504 54.840 -0.029 0.000 0.749 243 L CB -0.473 41.548 42.059 -0.064 0.000 0.893 243 L HN 0.422 nan 8.230 nan 0.000 0.432 244 E N 0.492 120.651 120.200 -0.069 0.000 2.038 244 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 244 E C 2.148 178.677 176.600 -0.118 0.000 1.000 244 E CA 1.655 57.949 56.400 -0.178 0.000 0.803 244 E CB -0.173 29.379 29.700 -0.247 0.000 0.750 244 E HN 0.395 nan 8.360 nan 0.000 0.448 245 F N 0.553 120.564 119.950 0.103 0.000 2.325 245 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 245 F C 2.118 178.009 175.800 0.151 0.000 1.090 245 F CA 0.535 58.659 58.000 0.206 0.000 1.392 245 F CB -0.027 39.033 39.000 0.101 0.000 1.053 245 F HN 0.055 nan 8.300 nan 0.000 0.521 246 L N -0.398 120.941 121.223 0.193 0.000 2.046 246 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 246 L C 2.633 179.544 176.870 0.068 0.000 1.077 246 L CA 1.628 56.539 54.840 0.119 0.000 0.747 246 L CB -0.771 41.327 42.059 0.064 0.000 0.896 246 L HN 0.203 nan 8.230 nan 0.000 0.432 247 S N -0.974 114.714 115.700 -0.020 0.000 2.481 247 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 247 S C 1.798 176.311 174.600 -0.145 0.000 0.996 247 S CA 0.483 58.615 58.200 -0.114 0.000 0.942 247 S CB -0.660 62.412 63.200 -0.213 0.000 0.768 247 S HN 0.250 nan 8.310 nan 0.000 0.520 248 F N 2.565 122.475 119.950 -0.068 0.000 2.333 248 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 248 F C 2.418 178.220 175.800 0.004 0.000 1.083 248 F CA 0.804 58.774 58.000 -0.049 0.000 1.395 248 F CB -0.363 38.596 39.000 -0.069 0.000 1.056 248 F HN 0.211 nan 8.300 nan 0.000 0.529 249 S N -0.792 115.017 115.700 0.181 0.000 2.593 249 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 249 S C 1.178 175.823 174.600 0.074 0.000 0.966 249 S CA 0.227 58.505 58.200 0.130 0.000 0.914 249 S CB -0.483 62.793 63.200 0.126 0.000 0.776 249 S HN 0.278 nan 8.310 nan 0.000 0.523 250 G N 2.325 111.146 108.800 0.037 0.000 2.528 250 G HA2 0.378 4.338 3.960 -0.000 0.000 0.289 250 G HA3 0.378 4.338 3.960 -0.000 0.000 0.289 250 G C -1.493 173.418 174.900 0.018 0.000 1.192 250 G CA -1.224 43.880 45.100 0.007 0.000 0.921 250 G HN 0.053 nan 8.290 nan 0.000 0.512 251 P HA -0.055 nan 4.420 nan 0.000 0.217 251 P C 0.817 178.158 177.300 0.067 0.000 1.151 251 P CA 0.866 63.992 63.100 0.043 0.000 0.828 251 P CB 0.341 32.065 31.700 0.041 0.000 0.788 252 D N -0.064 120.365 120.400 0.048 0.000 2.149 252 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 252 D C 2.015 178.421 176.300 0.178 0.000 0.990 252 D CA 0.823 54.898 54.000 0.126 0.000 0.839 252 D CB -0.806 39.917 40.800 -0.129 0.000 0.948 252 D HN -0.003 nan 8.370 nan 0.000 0.460 253 V N 0.607 120.544 119.914 0.038 0.000 2.515 253 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 253 V C 2.058 178.210 176.094 0.096 0.000 1.058 253 V CA 1.692 64.011 62.300 0.033 0.000 1.064 253 V CB -0.163 31.607 31.823 -0.090 0.000 0.675 253 V HN 0.147 nan 8.190 nan 0.000 0.461 254 Q N -0.316 119.539 119.800 0.092 0.000 2.046 254 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 254 Q C 2.220 178.260 176.000 0.066 0.000 0.975 254 Q CA 1.976 57.826 55.803 0.078 0.000 0.836 254 Q CB -0.211 28.567 28.738 0.066 0.000 0.896 254 Q HN 0.714 nan 8.270 nan 0.000 0.428 255 E N 0.434 120.683 120.200 0.083 0.000 2.077 255 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 255 E C 1.907 178.499 176.600 -0.012 0.000 0.989 255 E CA 1.745 58.159 56.400 0.023 0.000 0.800 255 E CB -0.643 29.065 29.700 0.014 0.000 0.746 255 E HN 0.342 nan 8.360 nan 0.000 0.452 256 G N 0.383 109.264 108.800 0.136 0.000 2.422 256 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 256 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 256 G C 1.516 176.450 174.900 0.056 0.000 1.140 256 G CA 0.861 46.037 45.100 0.127 0.000 0.775 256 G HN 0.354 nan 8.290 nan 0.000 0.545 257 L N 1.115 122.376 121.223 0.063 0.000 2.072 257 L HA 0.329 4.669 4.340 -0.000 0.000 0.205 257 L C 3.030 179.913 176.870 0.022 0.000 1.079 257 L CA 1.942 56.812 54.840 0.049 0.000 0.752 257 L CB -0.676 41.425 42.059 0.071 0.000 0.906 257 L HN 0.194 nan 8.230 nan 0.000 0.436 258 A N -0.010 122.818 122.820 0.013 0.000 1.883 258 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 258 A C 2.496 180.065 177.584 -0.024 0.000 1.186 258 A CA 2.179 54.213 52.037 -0.005 0.000 0.624 258 A CB -1.375 17.619 19.000 -0.010 0.000 0.822 258 A HN 0.602 nan 8.150 nan 0.000 0.444 259 A N -1.163 121.627 122.820 -0.050 0.000 1.903 259 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 259 A C 2.217 179.778 177.584 -0.039 0.000 1.191 259 A CA 2.916 54.911 52.037 -0.070 0.000 0.638 259 A CB -1.635 17.289 19.000 -0.127 0.000 0.823 259 A HN 1.244 nan 8.150 nan 0.000 0.451 260 H N -2.103 116.956 119.070 -0.019 0.000 2.524 260 H HA 0.263 4.819 4.556 -0.000 0.000 0.282 260 H C 2.267 177.595 175.328 -0.001 0.000 1.016 260 H CA 2.306 58.351 56.048 -0.005 0.000 1.270 260 H CB -0.755 29.012 29.762 0.008 0.000 1.394 260 H HN 0.859 nan 8.280 nan 0.000 0.568 261 R N 1.400 121.899 120.500 -0.001 0.000 2.072 261 R HA 0.033 4.373 4.340 -0.000 0.000 0.221 261 R C 1.583 177.880 176.300 -0.005 0.000 1.166 261 R CA 1.206 57.306 56.100 0.000 0.000 0.917 261 R CB -0.860 29.441 30.300 0.002 0.000 0.815 261 R HN 0.787 nan 8.270 nan 0.000 0.444 267 R N 1.616 121.810 120.500 -0.509 0.000 2.415 267 R HA 0.722 5.062 4.340 -0.000 0.000 0.292 267 R C -0.895 175.235 176.300 -0.283 0.000 1.295 267 R CA -0.389 55.522 56.100 -0.315 0.000 1.137 267 R CB -0.129 30.076 30.300 -0.158 0.000 1.135 267 R HN 0.659 nan 8.270 nan 0.000 0.560 268 F N 0.000 119.937 119.950 -0.021 0.000 2.286 268 F HA 0.000 4.527 4.527 0.000 0.000 0.279 268 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 268 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574