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 2hhk_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.525 177.584 -0.098 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 L N 1.296 122.447 121.223 -0.120 0.000 2.354 2 L HA 0.553 4.893 4.340 0.000 0.000 0.269 2 L C -0.197 176.550 176.870 -0.205 0.000 1.005 2 L CA -0.867 53.871 54.840 -0.170 0.000 0.819 2 L CB 1.746 43.704 42.059 -0.167 0.000 1.311 2 L HN 0.724 nan 8.230 nan 0.000 0.423 3 L N 0.977 122.020 121.223 -0.301 0.000 2.483 3 L HA -0.019 4.321 4.340 0.000 0.000 0.275 3 L C 1.696 178.312 176.870 -0.423 0.000 1.220 3 L CA 0.180 54.747 54.840 -0.455 0.000 0.833 3 L CB 1.054 42.617 42.059 -0.827 0.000 1.102 3 L HN 0.930 nan 8.230 nan 0.000 0.490 4 S N 1.714 117.200 115.700 -0.355 0.000 2.402 4 S HA -0.240 4.230 4.470 0.000 0.000 0.233 4 S C 1.115 175.684 174.600 -0.052 0.000 1.030 4 S CA 1.640 59.752 58.200 -0.148 0.000 1.003 4 S CB -0.482 62.700 63.200 -0.031 0.000 0.813 4 S HN 0.672 nan 8.310 nan 0.000 0.477 5 F N 0.475 120.440 119.950 0.025 0.000 2.661 5 F HA 0.590 5.117 4.527 0.000 0.000 0.306 5 F C 1.583 177.461 175.800 0.130 0.000 1.094 5 F CA -0.856 57.183 58.000 0.065 0.000 1.254 5 F CB -0.381 38.673 39.000 0.089 0.000 1.040 5 F HN 0.246 nan 8.300 nan 0.000 0.562 6 E N 1.250 121.457 120.200 0.013 0.000 2.170 6 E HA -0.101 4.250 4.350 0.000 0.000 0.191 6 E C 2.321 178.979 176.600 0.098 0.000 0.981 6 E CA 0.339 56.791 56.400 0.087 0.000 0.830 6 E CB -0.043 29.552 29.700 -0.175 0.000 0.775 6 E HN 0.440 nan 8.360 nan 0.000 0.470 7 R N 1.229 121.724 120.500 -0.008 0.000 2.091 7 R HA -0.179 4.161 4.340 0.000 0.000 0.238 7 R C 2.351 178.617 176.300 -0.058 0.000 1.136 7 R CA 2.082 58.145 56.100 -0.062 0.000 0.959 7 R CB -0.195 30.066 30.300 -0.064 0.000 0.856 7 R HN 0.137 nan 8.270 nan 0.000 0.437 8 K N -1.073 119.270 120.400 -0.094 0.000 2.281 8 K HA -0.181 4.139 4.320 0.000 0.000 0.203 8 K C 1.026 177.470 176.600 -0.261 0.000 1.046 8 K CA 1.612 57.768 56.287 -0.218 0.000 0.938 8 K CB -0.223 32.072 32.500 -0.342 0.000 0.737 8 K HN 0.318 nan 8.250 nan 0.000 0.458 9 Y N 1.027 121.332 120.300 0.009 0.000 2.500 9 Y HA 0.207 4.757 4.550 0.000 0.000 0.270 9 Y C 0.760 176.679 175.900 0.031 0.000 1.134 9 Y CA -0.301 57.816 58.100 0.029 0.000 1.293 9 Y CB 0.374 38.864 38.460 0.049 0.000 1.063 9 Y HN -0.151 nan 8.280 nan 0.000 0.534 10 R N 1.986 122.522 120.500 0.061 0.000 4.556 10 R HA 0.162 4.502 4.340 0.000 0.000 0.197 10 R C -0.367 176.025 176.300 0.153 0.000 1.791 10 R CA -0.174 55.900 56.100 -0.044 0.000 1.526 10 R CB -0.530 29.450 30.300 -0.533 0.000 1.410 10 R HN 0.074 nan 8.270 nan 0.000 0.826 11 V N -1.373 118.680 119.914 0.232 0.000 2.973 11 V HA 0.573 4.693 4.120 0.000 0.000 0.314 11 V C -2.285 173.970 176.094 0.267 0.000 1.066 11 V CA -2.859 59.560 62.300 0.199 0.000 1.021 11 V CB 1.253 33.152 31.823 0.126 0.000 1.076 11 V HN 0.172 nan 8.190 nan 0.000 0.462 12 P HA 0.554 nan 4.420 nan 0.000 0.271 12 P C 0.218 177.598 177.300 0.133 0.000 1.218 12 P CA 1.248 64.454 63.100 0.177 0.000 0.780 12 P CB 0.574 32.352 31.700 0.131 0.000 0.901 13 G N -0.025 108.844 108.800 0.115 0.000 2.459 13 G HA2 0.417 4.377 3.960 0.000 0.000 0.685 13 G HA3 0.417 4.377 3.960 0.000 0.000 0.685 13 G C 0.177 175.120 174.900 0.071 0.000 1.303 13 G CA 0.308 45.461 45.100 0.087 0.000 0.907 13 G HN 0.999 nan 8.290 nan 0.000 0.632 14 G N -1.562 107.280 108.800 0.071 0.000 2.179 14 G HA2 0.200 4.160 3.960 0.000 0.000 0.220 14 G HA3 0.200 4.160 3.960 0.000 0.000 0.220 14 G C 1.076 176.031 174.900 0.092 0.000 0.990 14 G CA 1.239 46.381 45.100 0.071 0.000 0.646 14 G HN 2.772 nan 8.290 nan 0.000 0.517 15 T N -0.714 113.906 114.554 0.109 0.000 2.900 15 T HA 0.607 4.957 4.350 0.000 0.000 0.307 15 T C 1.608 176.391 174.700 0.139 0.000 1.065 15 T CA 0.238 62.429 62.100 0.152 0.000 1.105 15 T CB 1.557 70.514 68.868 0.148 0.000 0.979 15 T HN 0.267 nan 8.240 nan 0.000 0.544 16 L N 1.645 122.984 121.223 0.193 0.000 2.298 16 L HA 0.302 4.642 4.340 0.000 0.000 0.209 16 L C 0.178 177.102 176.870 0.091 0.000 1.084 16 L CA 0.077 55.019 54.840 0.171 0.000 0.816 16 L CB 0.379 42.608 42.059 0.284 0.000 0.967 16 L HN 0.487 nan 8.230 nan 0.000 0.460 17 V N -0.746 119.190 119.914 0.038 0.000 2.709 17 V HA 0.623 4.743 4.120 0.000 0.000 0.308 17 V C 0.555 176.599 176.094 -0.083 0.000 1.062 17 V CA -0.182 62.023 62.300 -0.158 0.000 0.901 17 V CB 1.381 32.852 31.823 -0.587 0.000 1.003 17 V HN 0.321 nan 8.190 nan 0.000 0.425 18 G N 2.913 111.666 108.800 -0.077 0.000 2.141 18 G HA2 0.085 4.045 3.960 0.000 0.000 0.231 18 G HA3 0.085 4.045 3.960 0.000 0.000 0.231 18 G C 1.043 175.940 174.900 -0.004 0.000 0.984 18 G CA 0.515 45.609 45.100 -0.010 0.000 0.660 18 G HN 2.218 nan 8.290 nan 0.000 0.525 19 G N 0.939 109.743 108.800 0.006 0.000 2.651 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.315 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.315 19 G C 1.014 175.928 174.900 0.024 0.000 1.258 19 G CA 1.682 46.789 45.100 0.013 0.000 1.002 19 G HN 2.122 nan 8.290 nan 0.000 0.551 20 N N 0.865 119.569 118.700 0.007 0.000 2.467 20 N HA 0.233 4.973 4.740 0.000 0.000 0.184 20 N C 2.162 177.659 175.510 -0.022 0.000 1.106 20 N CA 1.150 54.213 53.050 0.021 0.000 0.892 20 N CB 0.109 38.612 38.487 0.027 0.000 0.969 20 N HN 0.555 nan 8.380 nan 0.000 0.454 21 L N -0.879 120.266 121.223 -0.129 0.000 2.079 21 L HA -0.057 4.284 4.340 0.000 0.000 0.210 21 L C 0.324 176.889 176.870 -0.508 0.000 1.081 21 L CA 1.597 56.214 54.840 -0.372 0.000 0.752 21 L CB -0.132 41.581 42.059 -0.576 0.000 0.896 21 L HN 0.261 nan 8.230 nan 0.000 0.433 22 F N -1.946 117.977 119.950 -0.045 0.000 2.791 22 F HA 0.172 4.699 4.527 0.000 0.000 0.316 22 F C 0.194 175.593 175.800 -0.667 0.000 1.134 22 F CA -0.772 56.997 58.000 -0.384 0.000 1.222 22 F CB 0.339 39.101 39.000 -0.396 0.000 1.034 22 F HN -0.118 nan 8.300 nan 0.000 0.516 23 D N 2.410 122.737 120.400 -0.121 0.000 2.517 23 D HA 0.230 4.870 4.640 0.000 0.000 0.220 23 D C -0.583 175.718 176.300 0.000 0.000 1.158 23 D CA 0.313 54.268 54.000 -0.075 0.000 0.992 23 D CB -0.349 40.504 40.800 0.088 0.000 1.058 23 D HN 0.188 nan 8.370 nan 0.000 0.516 24 F N -0.488 119.284 119.950 -0.297 0.000 2.817 24 F HA 0.617 5.144 4.527 0.000 0.000 0.317 24 F C -1.379 174.225 175.800 -0.328 0.000 1.168 24 F CA -1.565 56.355 58.000 -0.134 0.000 0.911 24 F CB 0.903 39.933 39.000 0.050 0.000 1.337 24 F HN -0.122 nan 8.300 nan 0.000 0.464 25 W N 0.762 122.295 121.300 0.389 0.000 2.647 25 W HA 0.731 5.391 4.660 0.000 0.000 0.353 25 W C -1.402 175.306 176.519 0.315 0.000 1.080 25 W CA -1.265 56.245 57.345 0.276 0.000 1.208 25 W CB 2.183 31.788 29.460 0.241 0.000 1.396 25 W HN 0.335 nan 8.180 nan 0.000 0.573 26 V N 2.240 122.433 119.914 0.465 0.000 2.349 26 V HA 0.486 4.607 4.120 0.000 0.000 0.284 26 V C 0.741 177.055 176.094 0.367 0.000 1.014 26 V CA 0.350 62.859 62.300 0.348 0.000 0.826 26 V CB 0.509 32.487 31.823 0.259 0.000 1.009 26 V HN 0.970 nan 8.190 nan 0.000 0.431 27 G N 7.640 116.594 108.800 0.256 0.000 2.591 27 G HA2 -0.229 3.731 3.960 0.000 0.000 0.298 27 G HA3 -0.229 3.731 3.960 0.000 0.000 0.298 27 G C -0.823 174.166 174.900 0.148 0.000 1.195 27 G CA 0.494 45.699 45.100 0.174 0.000 0.989 27 G HN 0.594 nan 8.290 nan 0.000 0.551 28 P HA 0.201 nan 4.420 nan 0.000 0.231 28 P C 0.468 177.831 177.300 0.105 0.000 1.168 28 P CA 0.616 63.672 63.100 -0.073 0.000 0.779 28 P CB 0.044 31.550 31.700 -0.322 0.000 0.844 29 F N 0.262 120.375 119.950 0.272 0.000 2.438 29 F HA 0.205 4.732 4.527 0.000 0.000 0.356 29 F C 1.117 177.085 175.800 0.280 0.000 1.099 29 F CA -0.817 57.330 58.000 0.244 0.000 1.185 29 F CB -0.166 38.921 39.000 0.145 0.000 1.115 29 F HN -0.132 nan 8.300 nan 0.000 0.526 30 Y N 3.554 124.002 120.300 0.247 0.000 2.411 30 Y HA 0.282 4.833 4.550 0.000 0.000 0.333 30 Y C 0.384 176.152 175.900 -0.219 0.000 1.186 30 Y CA -0.327 57.623 58.100 -0.250 0.000 1.381 30 Y CB 0.662 38.954 38.460 -0.280 0.000 1.273 30 Y HN 0.457 nan 8.280 nan 0.000 0.546 31 V N 4.534 123.689 119.914 -1.266 0.000 2.804 31 V HA 0.427 4.547 4.120 0.000 0.000 0.218 31 V C 1.095 176.555 176.094 -1.055 0.000 1.159 31 V CA 0.557 62.282 62.300 -0.958 0.000 1.223 31 V CB -1.204 30.050 31.823 -0.948 0.000 0.917 31 V HN 1.241 nan 8.190 nan 0.000 0.510 32 G N -0.568 107.533 108.800 -1.165 0.000 2.860 32 G HA2 -0.297 3.663 3.960 0.000 0.000 0.553 32 G HA3 -0.297 3.663 3.960 0.000 0.000 0.553 32 G C 0.037 174.682 174.900 -0.424 0.000 1.439 32 G CA 0.380 45.156 45.100 -0.539 0.000 0.879 32 G HN 0.595 nan 8.290 nan 0.000 0.545 33 F N -0.011 119.712 119.950 -0.377 0.000 2.234 33 F HA 0.193 4.720 4.527 0.000 0.000 0.299 33 F C 2.313 177.670 175.800 -0.738 0.000 1.087 33 F CA 2.274 59.870 58.000 -0.674 0.000 1.340 33 F CB -0.150 38.486 39.000 -0.607 0.000 1.031 33 F HN 0.300 nan 8.300 nan 0.000 0.500 34 F N 0.348 120.212 119.950 -0.144 0.000 2.456 34 F HA 0.167 4.694 4.527 0.000 0.000 0.298 34 F C 2.580 178.271 175.800 -0.182 0.000 1.104 34 F CA 0.810 58.730 58.000 -0.133 0.000 1.435 34 F CB -1.362 37.681 39.000 0.073 0.000 1.078 34 F HN 0.019 nan 8.300 nan 0.000 0.546 35 G N 0.366 109.076 108.800 -0.151 0.000 2.459 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 35 G C 1.823 176.580 174.900 -0.239 0.000 1.183 35 G CA 1.317 46.301 45.100 -0.194 0.000 0.776 35 G HN 0.225 nan 8.290 nan 0.000 0.552 36 V N 1.633 121.237 119.914 -0.516 0.000 2.332 36 V HA -0.151 3.969 4.120 0.000 0.000 0.248 36 V C 3.313 179.155 176.094 -0.419 0.000 1.055 36 V CA 2.062 64.025 62.300 -0.561 0.000 1.038 36 V CB -0.946 30.273 31.823 -1.007 0.000 0.651 36 V HN 0.494 nan 8.190 nan 0.000 0.450 37 A N -0.152 122.331 122.820 -0.561 0.000 1.898 37 A HA -0.203 4.117 4.320 0.000 0.000 0.216 37 A C 2.413 180.041 177.584 0.073 0.000 1.181 37 A CA 2.415 54.242 52.037 -0.350 0.000 0.620 37 A CB -0.982 17.860 19.000 -0.264 0.000 0.819 37 A HN 0.496 nan 8.150 nan 0.000 0.442 38 T N -0.798 113.869 114.554 0.188 0.000 2.708 38 T HA -0.147 4.203 4.350 0.000 0.000 0.266 38 T C 1.631 176.462 174.700 0.219 0.000 1.037 38 T CA 1.580 63.870 62.100 0.316 0.000 1.146 38 T CB -0.432 68.674 68.868 0.396 0.000 0.865 38 T HN 0.477 nan 8.240 nan 0.000 0.435 39 F N 1.118 121.072 119.950 0.007 0.000 2.126 39 F HA -0.090 4.437 4.527 0.000 0.000 0.299 39 F C 1.901 177.665 175.800 -0.061 0.000 1.096 39 F CA 1.192 59.167 58.000 -0.042 0.000 1.255 39 F CB -0.377 38.571 39.000 -0.087 0.000 0.997 39 F HN 0.177 nan 8.300 nan 0.000 0.479 40 F N -0.082 119.854 119.950 -0.023 0.000 2.102 40 F HA -0.189 4.338 4.527 0.000 0.000 0.298 40 F C 1.779 177.430 175.800 -0.249 0.000 1.105 40 F CA 1.641 59.527 58.000 -0.190 0.000 1.239 40 F CB -0.882 37.895 39.000 -0.370 0.000 0.991 40 F HN -0.055 nan 8.300 nan 0.000 0.474 41 F N 0.808 120.651 119.950 -0.179 0.000 2.146 41 F HA -0.014 4.513 4.527 0.000 0.000 0.298 41 F C 2.610 178.180 175.800 -0.382 0.000 1.096 41 F CA 1.083 58.897 58.000 -0.310 0.000 1.275 41 F CB -1.536 37.403 39.000 -0.101 0.000 1.008 41 F HN 0.108 nan 8.300 nan 0.000 0.480 42 A N 0.162 122.905 122.820 -0.130 0.000 1.845 42 A HA -0.082 4.238 4.320 0.000 0.000 0.215 42 A C 2.479 179.855 177.584 -0.348 0.000 1.195 42 A CA 2.060 53.952 52.037 -0.242 0.000 0.616 42 A CB -1.440 17.422 19.000 -0.231 0.000 0.832 42 A HN 0.293 nan 8.150 nan 0.000 0.443 43 A N -0.541 121.978 122.820 -0.502 0.000 1.873 43 A HA -0.137 4.184 4.320 0.000 0.000 0.218 43 A C 2.201 179.552 177.584 -0.389 0.000 1.193 43 A CA 2.039 53.762 52.037 -0.524 0.000 0.629 43 A CB -0.792 17.790 19.000 -0.698 0.000 0.826 43 A HN 0.810 nan 8.150 nan 0.000 0.447 44 L N 0.027 120.970 121.223 -0.467 0.000 2.017 44 L HA 0.002 4.343 4.340 0.000 0.000 0.208 44 L C 2.460 179.173 176.870 -0.262 0.000 1.073 44 L CA 2.466 57.066 54.840 -0.401 0.000 0.745 44 L CB -1.297 40.399 42.059 -0.604 0.000 0.894 44 L HN 0.328 nan 8.230 nan 0.000 0.432 45 G N 0.062 108.704 108.800 -0.264 0.000 2.574 45 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 45 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 45 G C 1.648 176.445 174.900 -0.171 0.000 1.173 45 G CA 1.631 46.598 45.100 -0.221 0.000 0.772 45 G HN 0.506 nan 8.290 nan 0.000 0.585 46 I N 0.505 120.966 120.570 -0.182 0.000 2.252 46 I HA -0.096 4.074 4.170 0.000 0.000 0.245 46 I C 2.670 178.753 176.117 -0.057 0.000 1.102 46 I CA 0.660 61.885 61.300 -0.124 0.000 1.385 46 I CB -0.183 37.727 38.000 -0.149 0.000 1.064 46 I HN 0.159 nan 8.210 nan 0.000 0.414 47 I N 0.395 120.915 120.570 -0.083 0.000 2.264 47 I HA -0.311 3.859 4.170 0.000 0.000 0.248 47 I C 2.361 178.511 176.117 0.056 0.000 1.111 47 I CA 1.534 62.817 61.300 -0.028 0.000 1.382 47 I CB -0.275 37.671 38.000 -0.090 0.000 1.060 47 I HN 0.226 nan 8.210 nan 0.000 0.418 48 L N 0.036 121.278 121.223 0.032 0.000 2.131 48 L HA -0.141 4.199 4.340 0.000 0.000 0.206 48 L C 2.482 179.427 176.870 0.125 0.000 1.087 48 L CA 1.104 56.019 54.840 0.126 0.000 0.767 48 L CB -0.341 41.749 42.059 0.052 0.000 0.917 48 L HN 0.167 nan 8.230 nan 0.000 0.441 49 I N 0.206 120.806 120.570 0.050 0.000 2.163 49 I HA -0.332 3.838 4.170 0.000 0.000 0.243 49 I C 2.818 178.998 176.117 0.105 0.000 1.085 49 I CA 1.373 62.702 61.300 0.049 0.000 1.347 49 I CB -0.475 37.534 38.000 0.015 0.000 1.044 49 I HN 0.211 nan 8.210 nan 0.000 0.408 50 A N -0.079 122.846 122.820 0.174 0.000 1.908 50 A HA -0.272 4.048 4.320 0.000 0.000 0.218 50 A C 2.127 179.886 177.584 0.292 0.000 1.181 50 A CA 1.597 53.832 52.037 0.330 0.000 0.627 50 A CB -1.119 18.096 19.000 0.359 0.000 0.818 50 A HN 0.660 nan 8.150 nan 0.000 0.445 51 W N 0.694 122.016 121.300 0.037 0.000 2.388 51 W HA -0.078 4.582 4.660 0.000 0.000 0.294 51 W C 2.652 179.126 176.519 -0.074 0.000 1.212 51 W CA 0.985 58.322 57.345 -0.013 0.000 1.271 51 W CB -0.729 28.726 29.460 -0.009 0.000 1.126 51 W HN 0.312 nan 8.180 nan 0.000 0.535 52 S N -0.082 115.601 115.700 -0.027 0.000 2.382 52 S HA -0.144 4.326 4.470 0.000 0.000 0.228 52 S C 2.091 176.577 174.600 -0.191 0.000 1.027 52 S CA 1.690 59.788 58.200 -0.171 0.000 0.991 52 S CB -0.699 62.448 63.200 -0.088 0.000 0.823 52 S HN 0.232 nan 8.310 nan 0.000 0.469 53 A N 1.024 123.729 122.820 -0.193 0.000 1.873 53 A HA -0.083 4.238 4.320 0.000 0.000 0.218 53 A C 2.302 179.566 177.584 -0.534 0.000 1.193 53 A CA 2.026 53.840 52.037 -0.372 0.000 0.629 53 A CB -1.288 17.403 19.000 -0.515 0.000 0.826 53 A HN 0.434 nan 8.150 nan 0.000 0.447 54 V N 0.067 119.655 119.914 -0.544 0.000 2.278 54 V HA -0.313 3.807 4.120 0.000 0.000 0.251 54 V C 2.512 178.458 176.094 -0.247 0.000 1.062 54 V CA 2.274 64.350 62.300 -0.373 0.000 1.038 54 V CB -0.828 30.975 31.823 -0.034 0.000 0.646 54 V HN 0.579 nan 8.190 nan 0.000 0.447 55 L N -0.797 120.271 121.223 -0.258 0.000 2.313 55 L HA -0.087 4.253 4.340 0.000 0.000 0.214 55 L C 2.464 179.235 176.870 -0.164 0.000 1.119 55 L CA 1.116 55.818 54.840 -0.231 0.000 0.809 55 L CB -0.455 41.397 42.059 -0.346 0.000 0.933 55 L HN 0.365 nan 8.230 nan 0.000 0.449 56 Q N 0.611 120.315 119.800 -0.160 0.000 2.331 56 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 56 Q C 1.216 177.154 176.000 -0.104 0.000 0.944 56 Q CA 0.713 56.459 55.803 -0.094 0.000 0.892 56 Q CB 0.331 29.033 28.738 -0.059 0.000 0.983 56 Q HN 0.482 nan 8.270 nan 0.000 0.482 57 G N 1.120 109.817 108.800 -0.171 0.000 2.182 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 57 G C -0.080 174.713 174.900 -0.180 0.000 1.042 57 G CA 0.654 45.652 45.100 -0.169 0.000 0.775 57 G HN 0.423 nan 8.290 nan 0.000 0.501 58 T N -2.400 111.998 114.554 -0.259 0.000 2.896 58 T HA 0.601 4.952 4.350 0.000 0.000 0.297 58 T C 0.107 174.613 174.700 -0.324 0.000 1.108 58 T CA -0.281 61.712 62.100 -0.178 0.000 1.004 58 T CB 1.162 70.006 68.868 -0.039 0.000 1.159 58 T HN 0.311 nan 8.240 nan 0.000 0.499 59 W N 1.347 122.674 121.300 0.044 0.000 2.870 59 W HA 0.394 5.054 4.660 0.000 0.000 0.358 59 W C 0.923 177.469 176.519 0.044 0.000 1.043 59 W CA -0.699 56.671 57.345 0.041 0.000 1.692 59 W CB 0.559 30.041 29.460 0.036 0.000 1.100 59 W HN 0.494 nan 8.180 nan 0.000 0.557 60 N N 3.059 121.899 118.700 0.232 0.000 2.468 60 N HA -0.002 4.738 4.740 0.000 0.000 0.265 60 N C -1.190 174.419 175.510 0.165 0.000 1.199 60 N CA -1.026 52.133 53.050 0.181 0.000 0.928 60 N CB 1.454 40.026 38.487 0.142 0.000 1.059 60 N HN -0.086 nan 8.380 nan 0.000 0.467 61 P HA -0.098 nan 4.420 nan 0.000 0.221 61 P C 0.559 177.944 177.300 0.143 0.000 1.150 61 P CA 1.179 64.357 63.100 0.131 0.000 0.800 61 P CB 0.389 32.151 31.700 0.103 0.000 0.787 62 Q N -0.724 119.192 119.800 0.192 0.000 2.488 62 Q HA 0.063 4.404 4.340 0.000 0.000 0.211 62 Q C 1.894 178.084 176.000 0.317 0.000 0.967 62 Q CA 0.695 56.687 55.803 0.315 0.000 0.926 62 Q CB -0.163 28.811 28.738 0.393 0.000 0.992 62 Q HN 0.369 nan 8.270 nan 0.000 0.506 63 L N -0.525 120.820 121.223 0.203 0.000 2.575 63 L HA 0.217 4.557 4.340 0.000 0.000 0.228 63 L C 0.679 177.621 176.870 0.121 0.000 1.075 63 L CA -0.245 54.695 54.840 0.168 0.000 0.867 63 L CB 0.452 42.585 42.059 0.123 0.000 1.097 63 L HN 0.094 nan 8.230 nan 0.000 0.485 64 I N 0.553 121.180 120.570 0.095 0.000 2.668 64 I HA -0.076 4.094 4.170 0.000 0.000 0.285 64 I C 0.457 176.572 176.117 -0.004 0.000 1.168 64 I CA 0.845 62.169 61.300 0.039 0.000 1.424 64 I CB 0.615 38.648 38.000 0.054 0.000 1.377 64 I HN 0.013 nan 8.210 nan 0.000 0.560 65 S N 5.341 120.984 115.700 -0.095 0.000 2.619 65 S HA 0.540 5.010 4.470 0.000 0.000 0.280 65 S C -0.872 173.434 174.600 -0.490 0.000 1.150 65 S CA -0.594 57.411 58.200 -0.326 0.000 0.978 65 S CB 1.370 64.267 63.200 -0.505 0.000 1.041 65 S HN 0.256 nan 8.310 nan 0.000 0.485 66 V N 6.168 125.862 119.914 -0.367 0.000 2.334 66 V HA 0.482 4.602 4.120 0.000 0.000 0.281 66 V C -1.233 174.704 176.094 -0.262 0.000 1.016 66 V CA -0.513 61.667 62.300 -0.199 0.000 0.832 66 V CB 0.469 32.327 31.823 0.059 0.000 0.999 66 V HN 0.843 nan 8.190 nan 0.000 0.439 67 Y N 6.490 126.750 120.300 -0.068 0.000 2.387 67 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 67 Y C -1.868 173.744 175.900 -0.480 0.000 1.133 67 Y CA -2.890 55.057 58.100 -0.255 0.000 1.152 67 Y CB 1.138 39.502 38.460 -0.160 0.000 1.215 67 Y HN 0.409 nan 8.280 nan 0.000 0.466 68 P HA 0.132 nan 4.420 nan 0.000 0.274 68 P C -2.669 174.385 177.300 -0.409 0.000 1.256 68 P CA -1.704 60.787 63.100 -1.014 0.000 0.795 68 P CB 0.122 30.834 31.700 -1.646 0.000 1.038 69 P HA -0.032 nan 4.420 nan 0.000 0.261 69 P C 0.029 177.318 177.300 -0.017 0.000 1.173 69 P CA 0.767 63.761 63.100 -0.177 0.000 0.760 69 P CB -0.175 31.468 31.700 -0.096 0.000 0.783 70 A N 3.721 126.619 122.820 0.131 0.000 2.507 70 A HA 0.023 4.344 4.320 0.000 0.000 0.235 70 A C 1.585 179.210 177.584 0.068 0.000 1.070 70 A CA -0.094 51.991 52.037 0.081 0.000 0.768 70 A CB -0.432 18.623 19.000 0.093 0.000 1.011 70 A HN 0.640 nan 8.150 nan 0.000 0.502 71 L N 0.573 121.744 121.223 -0.086 0.000 2.127 71 L HA -0.246 4.094 4.340 0.000 0.000 0.211 71 L C 2.587 179.399 176.870 -0.096 0.000 1.089 71 L CA 1.957 56.700 54.840 -0.161 0.000 0.757 71 L CB -0.796 41.107 42.059 -0.260 0.000 0.899 71 L HN 1.008 nan 8.230 nan 0.000 0.434 72 E N 0.112 120.245 120.200 -0.112 0.000 2.130 72 E HA -0.293 4.058 4.350 0.000 0.000 0.196 72 E C 1.854 178.336 176.600 -0.198 0.000 0.998 72 E CA 1.771 58.060 56.400 -0.185 0.000 0.806 72 E CB -0.708 28.823 29.700 -0.280 0.000 0.738 72 E HN 0.541 nan 8.360 nan 0.000 0.459 73 Y N 1.865 122.146 120.300 -0.030 0.000 2.651 73 Y HA -0.021 4.529 4.550 0.000 0.000 0.296 73 Y C 1.936 177.855 175.900 0.031 0.000 1.150 73 Y CA 0.720 58.829 58.100 0.015 0.000 1.348 73 Y CB -0.468 38.021 38.460 0.049 0.000 0.983 73 Y HN 0.339 nan 8.280 nan 0.000 0.555 74 G N 0.716 109.569 108.800 0.089 0.000 2.614 74 G HA2 -0.362 3.598 3.960 0.000 0.000 0.303 74 G HA3 -0.362 3.598 3.960 0.000 0.000 0.303 74 G C 0.521 175.420 174.900 -0.003 0.000 1.270 74 G CA 0.611 45.720 45.100 0.016 0.000 0.988 74 G HN 0.290 nan 8.290 nan 0.000 0.551 75 L N 2.532 123.726 121.223 -0.049 0.000 2.700 75 L HA 0.422 4.762 4.340 0.000 0.000 0.234 75 L C 1.958 179.056 176.870 0.379 0.000 1.156 75 L CA 0.214 54.970 54.840 -0.140 0.000 0.946 75 L CB -0.386 41.506 42.059 -0.278 0.000 1.216 75 L HN 0.719 nan 8.230 nan 0.000 0.493 76 G N -0.555 108.444 108.800 0.331 0.000 2.553 76 G HA2 0.426 4.386 3.960 0.000 0.000 0.278 76 G HA3 0.426 4.386 3.960 0.000 0.000 0.278 76 G C 0.077 175.169 174.900 0.319 0.000 1.349 76 G CA 0.003 45.289 45.100 0.309 0.000 1.037 76 G HN 0.174 nan 8.290 nan 0.000 0.508 77 G N -1.796 107.105 108.800 0.169 0.000 2.477 77 G HA2 0.698 4.659 3.960 0.000 0.000 0.304 77 G HA3 0.698 4.659 3.960 0.000 0.000 0.304 77 G C -0.433 174.443 174.900 -0.040 0.000 1.175 77 G CA 0.397 45.517 45.100 0.034 0.000 0.907 77 G HN 1.111 nan 8.290 nan 0.000 0.509 78 A N 0.943 123.638 122.820 -0.208 0.000 2.479 78 A HA 0.923 5.243 4.320 0.000 0.000 0.296 78 A C -2.780 174.661 177.584 -0.237 0.000 1.121 78 A CA -1.434 50.336 52.037 -0.446 0.000 0.743 78 A CB 1.380 19.818 19.000 -0.937 0.000 1.323 78 A HN 0.522 nan 8.150 nan 0.000 0.415 79 P HA 0.242 nan 4.420 nan 0.000 0.269 79 P C 1.002 178.216 177.300 -0.143 0.000 1.209 79 P CA -0.295 62.741 63.100 -0.108 0.000 0.776 79 P CB 0.397 32.063 31.700 -0.057 0.000 0.876 80 L N 1.980 123.130 121.223 -0.122 0.000 2.011 80 L HA -0.345 3.995 4.340 0.000 0.000 0.225 80 L C 2.251 178.983 176.870 -0.229 0.000 1.084 80 L CA 2.492 57.229 54.840 -0.172 0.000 0.791 80 L CB -1.224 40.713 42.059 -0.204 0.000 0.898 80 L HN 0.451 nan 8.230 nan 0.000 0.440 81 A N -0.817 121.858 122.820 -0.242 0.000 2.168 81 A HA -0.111 4.209 4.320 0.000 0.000 0.215 81 A C 1.655 179.154 177.584 -0.142 0.000 1.152 81 A CA 1.164 53.066 52.037 -0.226 0.000 0.716 81 A CB -0.189 18.685 19.000 -0.210 0.000 0.794 81 A HN 0.435 nan 8.150 nan 0.000 0.465 82 K N -1.521 118.797 120.400 -0.136 0.000 2.758 82 K HA 0.395 4.716 4.320 0.000 0.000 0.208 82 K C 0.686 177.167 176.600 -0.199 0.000 1.091 82 K CA 0.367 56.583 56.287 -0.118 0.000 1.059 82 K CB 0.553 33.013 32.500 -0.066 0.000 0.801 82 K HN 0.421 nan 8.250 nan 0.000 0.470 83 G N 0.009 108.707 108.800 -0.170 0.000 2.545 83 G HA2 -0.227 3.733 3.960 0.000 0.000 0.195 83 G HA3 -0.227 3.733 3.960 0.000 0.000 0.195 83 G C 1.052 175.873 174.900 -0.132 0.000 1.009 83 G CA -0.189 44.800 45.100 -0.187 0.000 0.703 83 G HN 0.357 nan 8.290 nan 0.000 0.479 84 G N 1.040 109.739 108.800 -0.169 0.000 2.440 84 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 84 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 84 G C 1.833 176.688 174.900 -0.076 0.000 1.154 84 G CA 1.394 46.416 45.100 -0.130 0.000 0.767 84 G HN 0.593 nan 8.290 nan 0.000 0.552 85 L N -1.469 119.718 121.223 -0.061 0.000 2.056 85 L HA 0.011 4.351 4.340 0.000 0.000 0.207 85 L C 2.567 179.429 176.870 -0.013 0.000 1.078 85 L CA 1.149 55.966 54.840 -0.038 0.000 0.749 85 L CB -0.373 41.650 42.059 -0.060 0.000 0.901 85 L HN 0.450 nan 8.230 nan 0.000 0.433 86 W N 0.903 122.099 121.300 -0.174 0.000 2.321 86 W HA -0.262 4.398 4.660 0.000 0.000 0.306 86 W C 2.586 178.973 176.519 -0.219 0.000 1.217 86 W CA 1.715 58.941 57.345 -0.199 0.000 1.257 86 W CB -0.038 29.240 29.460 -0.302 0.000 1.145 86 W HN 0.143 nan 8.180 nan 0.000 0.509 87 Q N -0.164 119.636 119.800 0.001 0.000 2.046 87 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 87 Q C 2.194 177.980 176.000 -0.356 0.000 0.975 87 Q CA 2.120 57.767 55.803 -0.260 0.000 0.836 87 Q CB -0.502 28.062 28.738 -0.289 0.000 0.896 87 Q HN 0.417 nan 8.270 nan 0.000 0.428 88 I N 0.422 120.857 120.570 -0.224 0.000 2.252 88 I HA -0.267 3.903 4.170 0.000 0.000 0.245 88 I C 2.109 178.087 176.117 -0.231 0.000 1.102 88 I CA 1.080 62.271 61.300 -0.182 0.000 1.385 88 I CB -0.240 37.706 38.000 -0.089 0.000 1.064 88 I HN 0.158 nan 8.210 nan 0.000 0.414 89 I N 0.362 120.780 120.570 -0.254 0.000 2.361 89 I HA -0.247 3.924 4.170 0.000 0.000 0.251 89 I C 2.452 178.319 176.117 -0.415 0.000 1.133 89 I CA 1.355 62.483 61.300 -0.286 0.000 1.413 89 I CB -0.585 37.294 38.000 -0.201 0.000 1.073 89 I HN 0.216 nan 8.210 nan 0.000 0.424 90 T N 0.952 115.171 114.554 -0.559 0.000 2.777 90 T HA -0.074 4.276 4.350 0.000 0.000 0.266 90 T C 1.930 176.378 174.700 -0.421 0.000 1.040 90 T CA 1.311 63.064 62.100 -0.579 0.000 1.141 90 T CB -0.236 68.046 68.868 -0.978 0.000 0.868 90 T HN 0.231 nan 8.240 nan 0.000 0.444 91 I N 0.810 121.155 120.570 -0.376 0.000 2.179 91 I HA -0.206 3.965 4.170 0.000 0.000 0.242 91 I C 2.676 178.578 176.117 -0.359 0.000 1.088 91 I CA 0.917 62.040 61.300 -0.295 0.000 1.357 91 I CB -0.484 37.401 38.000 -0.191 0.000 1.051 91 I HN 0.313 nan 8.210 nan 0.000 0.409 92 C N 0.642 119.756 119.300 -0.310 0.000 2.413 92 C HA -0.158 4.302 4.460 0.000 0.000 0.276 92 C C 3.193 177.868 174.990 -0.525 0.000 1.248 92 C CA 0.894 59.734 59.018 -0.295 0.000 1.742 92 C CB -1.312 26.304 27.740 -0.207 0.000 2.017 92 C HN 0.611 nan 8.230 nan 0.000 0.481 93 A N 0.379 122.827 122.820 -0.620 0.000 1.858 93 A HA -0.186 4.134 4.320 0.000 0.000 0.216 93 A C 2.205 179.004 177.584 -1.307 0.000 1.190 93 A CA 2.588 54.008 52.037 -1.028 0.000 0.617 93 A CB -1.260 17.165 19.000 -0.959 0.000 0.827 93 A HN 0.553 nan 8.150 nan 0.000 0.443 94 T N -0.091 114.020 114.554 -0.739 0.000 2.684 94 T HA -0.098 4.252 4.350 0.000 0.000 0.267 94 T C 1.964 176.359 174.700 -0.509 0.000 1.036 94 T CA 1.646 63.478 62.100 -0.446 0.000 1.148 94 T CB -0.787 67.952 68.868 -0.215 0.000 0.863 94 T HN 0.609 nan 8.240 nan 0.000 0.436 95 G N 1.087 109.425 108.800 -0.771 0.000 2.440 95 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 95 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 95 G C 1.837 176.283 174.900 -0.758 0.000 1.154 95 G CA 0.957 45.303 45.100 -1.256 0.000 0.767 95 G HN 0.600 nan 8.290 nan 0.000 0.552 96 A N 0.382 122.866 122.820 -0.561 0.000 1.898 96 A HA 0.158 4.478 4.320 0.000 0.000 0.216 96 A C 2.152 179.789 177.584 0.089 0.000 1.181 96 A CA 1.468 53.448 52.037 -0.096 0.000 0.620 96 A CB -0.458 18.430 19.000 -0.187 0.000 0.819 96 A HN 0.257 nan 8.150 nan 0.000 0.442 97 F N -0.214 119.703 119.950 -0.055 0.000 2.146 97 F HA -0.067 4.461 4.527 0.000 0.000 0.298 97 F C 2.476 178.367 175.800 0.151 0.000 1.096 97 F CA 0.704 58.742 58.000 0.063 0.000 1.275 97 F CB -1.222 37.701 39.000 -0.127 0.000 1.008 97 F HN 0.021 nan 8.300 nan 0.000 0.480 98 V N -0.920 119.096 119.914 0.169 0.000 2.379 98 V HA -0.211 3.909 4.120 0.000 0.000 0.245 98 V C 2.374 178.544 176.094 0.126 0.000 1.044 98 V CA 1.879 64.232 62.300 0.087 0.000 1.036 98 V CB -0.881 30.938 31.823 -0.007 0.000 0.664 98 V HN 0.282 nan 8.190 nan 0.000 0.453 99 S N -1.218 114.606 115.700 0.206 0.000 2.400 99 S HA -0.231 4.240 4.470 0.000 0.000 0.232 99 S C 1.597 176.404 174.600 0.345 0.000 1.025 99 S CA 1.494 59.892 58.200 0.330 0.000 0.993 99 S CB -0.366 63.140 63.200 0.511 0.000 0.808 99 S HN 0.789 nan 8.310 nan 0.000 0.478 100 W N 2.041 123.481 121.300 0.232 0.000 2.418 100 W HA -0.048 4.612 4.660 0.000 0.000 0.292 100 W C 2.351 179.019 176.519 0.247 0.000 1.213 100 W CA 1.098 58.591 57.345 0.247 0.000 1.283 100 W CB -0.419 29.216 29.460 0.292 0.000 1.119 100 W HN 0.343 nan 8.180 nan 0.000 0.542 101 A N 0.741 123.872 122.820 0.519 0.000 1.898 101 A HA -0.165 4.156 4.320 0.000 0.000 0.216 101 A C 2.127 179.749 177.584 0.064 0.000 1.181 101 A CA 1.509 53.773 52.037 0.378 0.000 0.620 101 A CB -1.076 18.093 19.000 0.281 0.000 0.819 101 A HN 0.312 nan 8.150 nan 0.000 0.442 102 L N -1.126 120.021 121.223 -0.127 0.000 2.156 102 L HA -0.098 4.243 4.340 0.000 0.000 0.208 102 L C 2.710 179.437 176.870 -0.239 0.000 1.095 102 L CA 1.383 55.970 54.840 -0.423 0.000 0.770 102 L CB -0.385 40.948 42.059 -1.210 0.000 0.914 102 L HN 0.497 nan 8.230 nan 0.000 0.439 103 R N 0.721 121.189 120.500 -0.053 0.000 2.081 103 R HA -0.189 4.152 4.340 0.000 0.000 0.235 103 R C 2.033 178.329 176.300 -0.007 0.000 1.131 103 R CA 1.578 57.721 56.100 0.072 0.000 0.960 103 R CB -0.115 30.173 30.300 -0.020 0.000 0.856 103 R HN 0.347 nan 8.270 nan 0.000 0.436 104 E N -0.147 120.004 120.200 -0.081 0.000 2.118 104 E HA -0.179 4.172 4.350 0.000 0.000 0.195 104 E C 1.973 178.604 176.600 0.051 0.000 0.992 104 E CA 1.599 57.978 56.400 -0.033 0.000 0.804 104 E CB 0.042 29.748 29.700 0.010 0.000 0.741 104 E HN 0.205 nan 8.360 nan 0.000 0.458 105 V N 1.458 121.393 119.914 0.035 0.000 2.343 105 V HA -0.258 3.862 4.120 0.000 0.000 0.247 105 V C 2.061 178.208 176.094 0.089 0.000 1.051 105 V CA 1.823 64.140 62.300 0.028 0.000 1.036 105 V CB -0.447 31.275 31.823 -0.168 0.000 0.654 105 V HN 0.248 nan 8.190 nan 0.000 0.451 106 E N -0.114 120.132 120.200 0.077 0.000 2.085 106 E HA -0.222 4.128 4.350 0.000 0.000 0.194 106 E C 2.156 178.739 176.600 -0.028 0.000 0.994 106 E CA 1.628 58.083 56.400 0.092 0.000 0.801 106 E CB -0.227 29.603 29.700 0.216 0.000 0.743 106 E HN 0.580 nan 8.360 nan 0.000 0.453 107 I N 0.593 121.128 120.570 -0.058 0.000 2.252 107 I HA -0.295 3.876 4.170 0.000 0.000 0.245 107 I C 2.485 178.588 176.117 -0.022 0.000 1.102 107 I CA 0.579 61.798 61.300 -0.134 0.000 1.385 107 I CB -0.273 37.682 38.000 -0.075 0.000 1.064 107 I HN 0.223 nan 8.210 nan 0.000 0.414 108 C N 0.622 119.967 119.300 0.075 0.000 2.413 108 C HA -0.164 4.296 4.460 0.000 0.000 0.276 108 C C 2.922 177.968 174.990 0.092 0.000 1.248 108 C CA 0.928 60.012 59.018 0.110 0.000 1.742 108 C CB -1.268 26.637 27.740 0.275 0.000 2.017 108 C HN 0.428 nan 8.230 nan 0.000 0.481 109 R N 0.729 121.327 120.500 0.163 0.000 2.096 109 R HA -0.129 4.211 4.340 0.000 0.000 0.235 109 R C 2.311 178.650 176.300 0.065 0.000 1.127 109 R CA 1.282 57.465 56.100 0.137 0.000 0.968 109 R CB -0.270 30.129 30.300 0.165 0.000 0.861 109 R HN 0.551 nan 8.270 nan 0.000 0.440 110 K N 0.738 121.152 120.400 0.023 0.000 2.097 110 K HA -0.064 4.256 4.320 0.000 0.000 0.205 110 K C 1.624 178.265 176.600 0.068 0.000 1.050 110 K CA 1.020 57.322 56.287 0.025 0.000 0.938 110 K CB 0.124 32.591 32.500 -0.055 0.000 0.718 110 K HN 0.151 nan 8.250 nan 0.000 0.442 111 L N -0.129 121.121 121.223 0.045 0.000 2.558 111 L HA 0.123 4.464 4.340 0.000 0.000 0.225 111 L C 0.884 177.780 176.870 0.043 0.000 1.128 111 L CA 0.442 55.313 54.840 0.052 0.000 0.868 111 L CB 0.166 42.218 42.059 -0.012 0.000 1.006 111 L HN 0.505 nan 8.230 nan 0.000 0.454 112 G N 1.748 110.562 108.800 0.024 0.000 2.221 112 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 112 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 112 G C 0.248 175.118 174.900 -0.051 0.000 1.041 112 G CA 0.740 45.837 45.100 -0.005 0.000 0.807 112 G HN 0.501 nan 8.290 nan 0.000 0.502 113 I N -2.446 118.077 120.570 -0.078 0.000 2.947 113 I HA 0.903 5.073 4.170 0.000 0.000 0.314 113 I C 0.953 176.954 176.117 -0.194 0.000 1.028 113 I CA -0.933 60.310 61.300 -0.096 0.000 1.077 113 I CB 1.401 39.367 38.000 -0.057 0.000 1.274 113 I HN 0.161 nan 8.210 nan 0.000 0.485 114 G N 1.048 109.778 108.800 -0.116 0.000 2.636 114 G HA2 0.170 4.130 3.960 0.000 0.000 0.246 114 G HA3 0.170 4.130 3.960 0.000 0.000 0.246 114 G C -0.589 174.248 174.900 -0.105 0.000 1.216 114 G CA -0.306 44.717 45.100 -0.129 0.000 0.854 114 G HN 0.675 nan 8.290 nan 0.000 0.572 115 Y N -0.150 120.176 120.300 0.044 0.000 2.537 115 Y HA 0.156 4.706 4.550 0.000 0.000 0.303 115 Y C 2.037 177.981 175.900 0.074 0.000 1.176 115 Y CA -0.364 57.762 58.100 0.043 0.000 1.273 115 Y CB -0.511 37.953 38.460 0.006 0.000 1.110 115 Y HN 0.632 nan 8.280 nan 0.000 0.518 116 H N -0.921 118.238 119.070 0.148 0.000 2.387 116 H HA -0.127 4.429 4.556 0.000 0.000 0.299 116 H C 2.014 177.483 175.328 0.235 0.000 1.090 116 H CA 1.882 58.017 56.048 0.146 0.000 1.332 116 H CB -0.191 29.601 29.762 0.050 0.000 1.386 116 H HN 0.327 nan 8.280 nan 0.000 0.516 117 I N 0.776 121.541 120.570 0.326 0.000 2.090 117 I HA -0.179 3.991 4.170 0.000 0.000 0.236 117 I C -0.451 175.862 176.117 0.327 0.000 1.064 117 I CA 1.046 62.508 61.300 0.269 0.000 1.324 117 I CB -1.103 37.010 38.000 0.189 0.000 1.044 117 I HN 0.238 nan 8.210 nan 0.000 0.399 118 P HA -0.234 nan 4.420 nan 0.000 0.218 118 P C 1.801 179.309 177.300 0.346 0.000 1.148 118 P CA 1.691 65.004 63.100 0.354 0.000 0.822 118 P CB -0.251 31.599 31.700 0.250 0.000 0.784 119 F N 1.371 121.446 119.950 0.208 0.000 2.095 119 F HA -0.160 4.367 4.527 0.000 0.000 0.298 119 F C 2.385 178.361 175.800 0.293 0.000 1.104 119 F CA 1.810 59.933 58.000 0.205 0.000 1.232 119 F CB -0.802 38.288 39.000 0.150 0.000 0.987 119 F HN -0.088 nan 8.300 nan 0.000 0.475 120 A N 0.098 123.159 122.820 0.402 0.000 1.877 120 A HA -0.243 4.078 4.320 0.000 0.000 0.216 120 A C 2.124 179.885 177.584 0.295 0.000 1.186 120 A CA 1.667 53.855 52.037 0.252 0.000 0.620 120 A CB -1.611 17.516 19.000 0.212 0.000 0.822 120 A HN 0.519 nan 8.150 nan 0.000 0.443 121 F N 1.355 121.394 119.950 0.148 0.000 2.171 121 F HA -0.079 4.448 4.527 0.000 0.000 0.300 121 F C 2.446 178.310 175.800 0.107 0.000 1.090 121 F CA 0.780 58.853 58.000 0.122 0.000 1.293 121 F CB -0.832 38.258 39.000 0.149 0.000 1.013 121 F HN 0.247 nan 8.300 nan 0.000 0.486 122 A N -0.322 122.466 122.820 -0.054 0.000 2.084 122 A HA -0.203 4.117 4.320 0.000 0.000 0.221 122 A C 2.081 179.567 177.584 -0.162 0.000 1.161 122 A CA 1.634 53.528 52.037 -0.238 0.000 0.653 122 A CB -1.487 17.371 19.000 -0.237 0.000 0.802 122 A HN 0.398 nan 8.150 nan 0.000 0.457 123 F N -0.023 119.809 119.950 -0.197 0.000 2.146 123 F HA -0.032 4.496 4.527 0.000 0.000 0.298 123 F C 2.761 178.531 175.800 -0.051 0.000 1.096 123 F CA 0.764 58.704 58.000 -0.100 0.000 1.275 123 F CB -0.755 38.216 39.000 -0.048 0.000 1.008 123 F HN 0.257 nan 8.300 nan 0.000 0.480 124 A N 0.499 123.412 122.820 0.155 0.000 1.883 124 A HA -0.196 4.125 4.320 0.000 0.000 0.217 124 A C 2.278 179.838 177.584 -0.041 0.000 1.186 124 A CA 1.930 54.014 52.037 0.078 0.000 0.624 124 A CB -1.195 17.888 19.000 0.138 0.000 0.822 124 A HN 0.390 nan 8.150 nan 0.000 0.444 125 I N -0.458 119.968 120.570 -0.241 0.000 2.226 125 I HA -0.275 3.895 4.170 0.000 0.000 0.245 125 I C 2.336 178.473 176.117 0.033 0.000 1.100 125 I CA 1.190 62.394 61.300 -0.161 0.000 1.374 125 I CB -0.392 37.421 38.000 -0.312 0.000 1.057 125 I HN 0.291 nan 8.210 nan 0.000 0.413 126 L N 0.504 121.718 121.223 -0.014 0.000 2.083 126 L HA -0.210 4.130 4.340 0.000 0.000 0.209 126 L C 2.835 179.771 176.870 0.111 0.000 1.083 126 L CA 1.287 56.161 54.840 0.058 0.000 0.752 126 L CB -0.727 41.305 42.059 -0.045 0.000 0.899 126 L HN 0.249 nan 8.230 nan 0.000 0.433 127 A N -0.530 122.360 122.820 0.117 0.000 1.855 127 A HA -0.286 4.034 4.320 0.000 0.000 0.215 127 A C 2.202 179.893 177.584 0.178 0.000 1.191 127 A CA 1.620 53.748 52.037 0.151 0.000 0.613 127 A CB -0.977 18.127 19.000 0.173 0.000 0.829 127 A HN 0.446 nan 8.150 nan 0.000 0.442 128 Y N 0.691 121.036 120.300 0.074 0.000 2.053 128 Y HA -0.248 4.302 4.550 0.000 0.000 0.277 128 Y C 1.979 177.914 175.900 0.059 0.000 1.159 128 Y CA 2.163 60.338 58.100 0.125 0.000 1.125 128 Y CB -0.497 38.030 38.460 0.112 0.000 0.969 128 Y HN 0.208 nan 8.280 nan 0.000 0.492 129 L N -0.797 120.336 121.223 -0.150 0.000 2.191 129 L HA -0.230 4.111 4.340 0.000 0.000 0.212 129 L C 2.303 178.773 176.870 -0.667 0.000 1.103 129 L CA 1.612 56.126 54.840 -0.543 0.000 0.769 129 L CB -0.864 40.844 42.059 -0.586 0.000 0.908 129 L HN 0.282 nan 8.230 nan 0.000 0.438 130 T N 0.358 114.791 114.554 -0.202 0.000 2.684 130 T HA -0.190 4.160 4.350 0.000 0.000 0.267 130 T C 1.941 176.671 174.700 0.050 0.000 1.036 130 T CA 1.330 63.476 62.100 0.076 0.000 1.148 130 T CB -0.211 68.781 68.868 0.208 0.000 0.863 130 T HN 0.224 nan 8.240 nan 0.000 0.436 131 L N 1.104 122.367 121.223 0.066 0.000 2.109 131 L HA -0.015 4.325 4.340 0.000 0.000 0.207 131 L C 2.662 179.587 176.870 0.091 0.000 1.086 131 L CA 0.990 55.938 54.840 0.181 0.000 0.760 131 L CB -0.524 41.733 42.059 0.329 0.000 0.910 131 L HN 0.277 nan 8.230 nan 0.000 0.437 132 V N -4.202 115.632 119.914 -0.134 0.000 3.471 132 V HA 0.056 4.176 4.120 0.000 0.000 0.258 132 V C 1.546 177.693 176.094 0.087 0.000 1.192 132 V CA 0.471 62.728 62.300 -0.071 0.000 1.116 132 V CB 0.632 32.230 31.823 -0.375 0.000 0.792 132 V HN 0.303 nan 8.190 nan 0.000 0.459 133 L N -1.629 119.527 121.223 -0.112 0.000 2.691 133 L HA 0.525 4.865 4.340 0.000 0.000 0.185 133 L C 1.976 178.846 176.870 0.001 0.000 1.081 133 L CA 1.223 56.051 54.840 -0.021 0.000 0.865 133 L CB -0.355 41.550 42.059 -0.256 0.000 1.370 133 L HN 0.095 nan 8.230 nan 0.000 0.488 134 F N 0.763 120.758 119.950 0.074 0.000 2.146 134 F HA 0.071 4.598 4.527 0.000 0.000 0.298 134 F C 2.799 178.619 175.800 0.033 0.000 1.096 134 F CA 1.604 59.627 58.000 0.039 0.000 1.275 134 F CB -0.972 38.041 39.000 0.022 0.000 1.008 134 F HN 0.101 nan 8.300 nan 0.000 0.480 135 R N 0.501 121.132 120.500 0.218 0.000 2.057 135 R HA -0.066 4.274 4.340 0.000 0.000 0.229 135 R C -0.582 175.787 176.300 0.116 0.000 1.136 135 R CA 1.289 57.488 56.100 0.165 0.000 0.952 135 R CB -1.432 28.986 30.300 0.197 0.000 0.848 135 R HN 0.092 nan 8.270 nan 0.000 0.430 136 P HA -0.186 nan 4.420 nan 0.000 0.216 136 P C 1.421 178.663 177.300 -0.096 0.000 1.157 136 P CA 1.302 64.454 63.100 0.087 0.000 0.880 136 P CB -0.046 31.715 31.700 0.101 0.000 0.791 137 V N -1.262 118.566 119.914 -0.144 0.000 2.343 137 V HA -0.252 3.869 4.120 0.000 0.000 0.247 137 V C 2.466 178.515 176.094 -0.076 0.000 1.051 137 V CA 1.911 64.096 62.300 -0.193 0.000 1.036 137 V CB -1.071 30.701 31.823 -0.085 0.000 0.654 137 V HN 0.099 nan 8.190 nan 0.000 0.451 138 M N -1.423 118.176 119.600 -0.002 0.000 2.229 138 M HA -0.145 4.336 4.480 0.000 0.000 0.264 138 M C 2.071 178.359 176.300 -0.019 0.000 1.063 138 M CA 1.815 57.117 55.300 0.002 0.000 1.114 138 M CB -0.234 32.385 32.600 0.031 0.000 1.387 138 M HN 0.275 nan 8.290 nan 0.000 0.420 139 M N -1.127 118.458 119.600 -0.025 0.000 2.558 139 M HA 0.107 4.587 4.480 0.000 0.000 0.255 139 M C 1.132 177.468 176.300 0.061 0.000 1.113 139 M CA 0.753 56.021 55.300 -0.053 0.000 1.097 139 M CB 0.273 32.714 32.600 -0.264 0.000 1.426 139 M HN 0.541 nan 8.290 nan 0.000 0.488 140 G N 0.853 109.661 108.800 0.013 0.000 2.141 140 G HA2 -0.087 3.873 3.960 0.000 0.000 0.231 140 G HA3 -0.087 3.873 3.960 0.000 0.000 0.231 140 G C -0.056 174.800 174.900 -0.073 0.000 0.984 140 G CA -0.031 45.050 45.100 -0.031 0.000 0.660 140 G HN 0.762 nan 8.290 nan 0.000 0.525 141 A N -1.778 120.997 122.820 -0.074 0.000 2.594 141 A HA 0.610 4.931 4.320 0.000 0.000 0.296 141 A C 0.123 177.587 177.584 -0.201 0.000 1.061 141 A CA 0.136 52.052 52.037 -0.202 0.000 0.689 141 A CB 0.060 18.929 19.000 -0.218 0.000 1.280 141 A HN 0.636 nan 8.150 nan 0.000 0.406 142 W N 1.415 122.691 121.300 -0.041 0.000 2.519 142 W HA 0.135 4.795 4.660 0.000 0.000 0.266 142 W C 2.054 178.385 176.519 -0.312 0.000 1.253 142 W CA 0.939 58.210 57.345 -0.122 0.000 1.274 142 W CB 0.302 29.692 29.460 -0.117 0.000 1.114 142 W HN 0.922 nan 8.180 nan 0.000 0.596 143 G N -0.339 108.393 108.800 -0.114 0.000 2.479 143 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 143 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 143 G C 0.883 175.692 174.900 -0.151 0.000 1.115 143 G CA 0.655 45.616 45.100 -0.231 0.000 0.757 143 G HN 0.287 nan 8.290 nan 0.000 0.560 144 Y N 1.001 121.347 120.300 0.078 0.000 2.546 144 Y HA 0.461 5.011 4.550 0.000 0.000 0.287 144 Y C 2.029 178.153 175.900 0.373 0.000 1.158 144 Y CA -0.712 57.527 58.100 0.231 0.000 1.307 144 Y CB -0.357 38.212 38.460 0.182 0.000 1.036 144 Y HN 0.245 nan 8.280 nan 0.000 0.532 145 A N 0.719 123.664 122.820 0.208 0.000 2.346 145 A HA 0.393 4.713 4.320 0.000 0.000 0.252 145 A C -0.139 177.225 177.584 -0.367 0.000 1.089 145 A CA -0.554 51.466 52.037 -0.030 0.000 0.797 145 A CB -0.385 18.526 19.000 -0.147 0.000 1.047 145 A HN 0.294 nan 8.150 nan 0.000 0.494 146 F N 0.194 119.626 119.950 -0.864 0.000 2.375 146 F HA 0.676 5.204 4.527 0.000 0.000 0.333 146 F C -2.381 173.121 175.800 -0.498 0.000 1.104 146 F CA -3.041 54.231 58.000 -1.215 0.000 1.149 146 F CB 0.270 38.373 39.000 -1.494 0.000 1.190 146 F HN 0.280 nan 8.300 nan 0.000 0.533 147 P HA 0.122 nan 4.420 nan 0.000 0.281 147 P C -1.603 175.691 177.300 -0.009 0.000 1.249 147 P CA -0.258 62.708 63.100 -0.223 0.000 0.810 147 P CB 0.676 32.356 31.700 -0.033 0.000 1.008 148 Y N 0.661 120.998 120.300 0.063 0.000 2.650 148 Y HA 0.597 5.147 4.550 0.000 0.000 0.343 148 Y C 1.279 177.142 175.900 -0.062 0.000 1.078 148 Y CA -0.392 57.718 58.100 0.017 0.000 1.356 148 Y CB 0.041 38.480 38.460 -0.034 0.000 1.204 148 Y HN 0.483 nan 8.280 nan 0.000 0.508 149 G N 1.170 110.049 108.800 0.132 0.000 2.720 149 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 149 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 149 G C 0.167 175.161 174.900 0.156 0.000 1.437 149 G CA -0.780 44.372 45.100 0.087 0.000 0.886 149 G HN 0.478 nan 8.290 nan 0.000 0.509 150 I N -0.584 120.019 120.570 0.056 0.000 2.163 150 I HA -0.150 4.020 4.170 0.000 0.000 0.243 150 I C 2.031 178.036 176.117 -0.188 0.000 1.085 150 I CA 1.710 62.944 61.300 -0.110 0.000 1.347 150 I CB 0.026 37.846 38.000 -0.301 0.000 1.044 150 I HN 0.659 nan 8.210 nan 0.000 0.408 151 W N -0.055 121.374 121.300 0.216 0.000 2.588 151 W HA -0.061 4.599 4.660 0.000 0.000 0.277 151 W C 2.880 179.506 176.519 0.178 0.000 1.221 151 W CA 1.010 58.448 57.345 0.154 0.000 1.355 151 W CB -0.811 28.718 29.460 0.115 0.000 1.083 151 W HN 0.097 nan 8.180 nan 0.000 0.581 152 T N -1.618 113.183 114.554 0.412 0.000 2.833 152 T HA -0.319 4.031 4.350 0.000 0.000 0.269 152 T C 1.704 176.643 174.700 0.399 0.000 1.054 152 T CA 1.763 64.088 62.100 0.375 0.000 1.135 152 T CB -0.879 68.183 68.868 0.323 0.000 0.869 152 T HN 0.386 nan 8.240 nan 0.000 0.466 153 H N 0.997 120.214 119.070 0.246 0.000 2.457 153 H HA 0.095 4.651 4.556 0.000 0.000 0.294 153 H C 1.954 177.451 175.328 0.282 0.000 1.064 153 H CA 0.740 56.949 56.048 0.267 0.000 1.330 153 H CB -0.650 29.230 29.762 0.196 0.000 1.395 153 H HN 0.305 nan 8.280 nan 0.000 0.541 154 L N 1.811 122.965 121.223 -0.116 0.000 2.056 154 L HA -0.122 4.218 4.340 0.000 0.000 0.207 154 L C 2.167 179.126 176.870 0.148 0.000 1.078 154 L CA 1.620 56.428 54.840 -0.053 0.000 0.749 154 L CB -0.708 41.349 42.059 -0.004 0.000 0.901 154 L HN 0.141 nan 8.230 nan 0.000 0.433 155 D N -1.375 119.163 120.400 0.229 0.000 2.126 155 D HA -0.307 4.333 4.640 0.000 0.000 0.190 155 D C 1.899 178.346 176.300 0.245 0.000 1.001 155 D CA 1.512 55.648 54.000 0.227 0.000 0.841 155 D CB -0.515 40.436 40.800 0.252 0.000 0.949 155 D HN 0.497 nan 8.370 nan 0.000 0.446 156 W N 1.303 122.686 121.300 0.138 0.000 2.363 156 W HA -0.201 4.459 4.660 0.000 0.000 0.296 156 W C 2.068 178.636 176.519 0.082 0.000 1.212 156 W CA 1.213 58.644 57.345 0.142 0.000 1.260 156 W CB -0.186 29.407 29.460 0.221 0.000 1.131 156 W HN -0.214 nan 8.180 nan 0.000 0.530 157 V N 0.124 120.209 119.914 0.284 0.000 2.261 157 V HA -0.341 3.779 4.120 0.000 0.000 0.246 157 V C 2.512 178.496 176.094 -0.184 0.000 1.047 157 V CA 2.247 64.551 62.300 0.007 0.000 1.015 157 V CB -1.433 30.441 31.823 0.085 0.000 0.642 157 V HN 0.346 nan 8.190 nan 0.000 0.446 158 S N 0.302 115.981 115.700 -0.036 0.000 2.348 158 S HA -0.239 4.232 4.470 0.000 0.000 0.221 158 S C 1.948 176.573 174.600 0.042 0.000 1.033 158 S CA 2.013 60.227 58.200 0.024 0.000 1.010 158 S CB -0.514 62.777 63.200 0.152 0.000 0.891 158 S HN 0.640 nan 8.310 nan 0.000 0.442 159 N N 0.864 119.567 118.700 0.005 0.000 2.104 159 N HA -0.071 4.669 4.740 0.000 0.000 0.190 159 N C 1.804 177.222 175.510 -0.153 0.000 1.024 159 N CA 1.908 54.941 53.050 -0.029 0.000 0.853 159 N CB -1.221 37.239 38.487 -0.044 0.000 1.008 159 N HN 0.461 nan 8.380 nan 0.000 0.424 160 T N -0.360 113.961 114.554 -0.388 0.000 2.777 160 T HA -0.036 4.315 4.350 0.000 0.000 0.266 160 T C 1.873 176.419 174.700 -0.257 0.000 1.040 160 T CA 1.339 63.167 62.100 -0.453 0.000 1.141 160 T CB -0.659 67.600 68.868 -1.016 0.000 0.868 160 T HN 0.396 nan 8.240 nan 0.000 0.444 161 G N 0.073 108.628 108.800 -0.408 0.000 2.433 161 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 161 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 161 G C 1.174 176.030 174.900 -0.074 0.000 1.186 161 G CA 0.439 45.273 45.100 -0.444 0.000 0.779 161 G HN 0.473 nan 8.290 nan 0.000 0.543 162 Y N 1.446 121.748 120.300 0.003 0.000 2.497 162 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 162 Y C 3.171 179.050 175.900 -0.034 0.000 1.137 162 Y CA 1.167 59.284 58.100 0.028 0.000 1.285 162 Y CB -0.594 37.861 38.460 -0.008 0.000 0.991 162 Y HN 0.108 nan 8.280 nan 0.000 0.556 163 T N -0.913 113.608 114.554 -0.055 0.000 2.822 163 T HA -0.237 4.113 4.350 0.000 0.000 0.270 163 T C 0.475 174.852 174.700 -0.539 0.000 1.064 163 T CA 1.597 63.470 62.100 -0.378 0.000 1.131 163 T CB -0.440 68.047 68.868 -0.634 0.000 0.858 163 T HN 0.394 nan 8.240 nan 0.000 0.483 164 Y N 0.543 120.991 120.300 0.246 0.000 2.720 164 Y HA 0.490 5.040 4.550 0.000 0.000 0.277 164 Y C 1.506 177.610 175.900 0.340 0.000 1.144 164 Y CA -0.390 57.892 58.100 0.304 0.000 1.221 164 Y CB -0.141 38.605 38.460 0.478 0.000 1.163 164 Y HN 0.311 nan 8.280 nan 0.000 0.537 165 G N 1.150 110.148 108.800 0.330 0.000 2.498 165 G HA2 -0.335 3.625 3.960 0.000 0.000 0.245 165 G HA3 -0.335 3.625 3.960 0.000 0.000 0.245 165 G C -0.505 174.594 174.900 0.332 0.000 1.204 165 G CA -0.399 44.895 45.100 0.323 0.000 0.933 165 G HN 0.364 nan 8.290 nan 0.000 0.574 166 N N 0.972 119.868 118.700 0.327 0.000 2.405 166 N HA 0.351 5.091 4.740 0.000 0.000 0.260 166 N C 0.889 176.564 175.510 0.275 0.000 1.152 166 N CA -0.261 52.934 53.050 0.242 0.000 0.948 166 N CB 0.154 38.856 38.487 0.358 0.000 1.111 166 N HN 0.461 nan 8.380 nan 0.000 0.485 167 F N 3.324 123.197 119.950 -0.128 0.000 2.546 167 F HA -0.055 4.473 4.527 0.000 0.000 0.298 167 F C 1.671 177.299 175.800 -0.287 0.000 1.120 167 F CA 1.006 58.902 58.000 -0.174 0.000 1.456 167 F CB -0.150 38.623 39.000 -0.377 0.000 1.088 167 F HN 0.748 nan 8.300 nan 0.000 0.572 168 H N -2.538 116.490 119.070 -0.071 0.000 2.426 168 H HA -0.255 4.301 4.556 0.000 0.000 0.298 168 H C 1.347 176.518 175.328 -0.262 0.000 1.107 168 H CA 1.651 57.612 56.048 -0.145 0.000 1.298 168 H CB -0.214 29.427 29.762 -0.202 0.000 1.377 168 H HN 0.292 nan 8.280 nan 0.000 0.519 169 Y N 0.348 120.667 120.300 0.032 0.000 2.529 169 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 169 Y C 1.076 176.927 175.900 -0.082 0.000 1.177 169 Y CA -0.248 57.938 58.100 0.143 0.000 1.305 169 Y CB -0.006 38.650 38.460 0.327 0.000 1.047 169 Y HN 0.158 nan 8.280 nan 0.000 0.522 170 N N 2.504 120.760 118.700 -0.740 0.000 2.431 170 N HA -0.018 4.722 4.740 0.000 0.000 0.265 170 N C -1.807 173.190 175.510 -0.855 0.000 1.184 170 N CA -1.627 50.400 53.050 -1.705 0.000 0.943 170 N CB 1.145 38.222 38.487 -2.349 0.000 1.080 170 N HN 0.042 nan 8.380 nan 0.000 0.477 171 P HA -0.075 nan 4.420 nan 0.000 0.217 171 P C 0.811 177.909 177.300 -0.336 0.000 1.151 171 P CA 0.954 63.788 63.100 -0.442 0.000 0.828 171 P CB 0.120 31.335 31.700 -0.808 0.000 0.788 172 A N -0.114 122.463 122.820 -0.405 0.000 1.972 172 A HA -0.222 4.098 4.320 0.000 0.000 0.219 172 A C 2.421 179.971 177.584 -0.056 0.000 1.169 172 A CA 1.387 53.346 52.037 -0.130 0.000 0.635 172 A CB -1.911 17.048 19.000 -0.069 0.000 0.810 172 A HN 0.239 nan 8.150 nan 0.000 0.446 173 H N -0.507 118.397 119.070 -0.277 0.000 2.395 173 H HA 0.009 4.565 4.556 0.000 0.000 0.299 173 H C 1.925 177.178 175.328 -0.124 0.000 1.070 173 H CA 1.762 57.722 56.048 -0.146 0.000 1.356 173 H CB -0.118 29.506 29.762 -0.230 0.000 1.401 173 H HN 0.489 nan 8.280 nan 0.000 0.524 174 M N 0.015 119.574 119.600 -0.070 0.000 2.117 174 M HA -0.146 4.335 4.480 0.000 0.000 0.262 174 M C 2.509 178.688 176.300 -0.203 0.000 1.065 174 M CA 1.427 56.648 55.300 -0.133 0.000 1.114 174 M CB -0.126 32.418 32.600 -0.093 0.000 1.361 174 M HN 0.193 nan 8.290 nan 0.000 0.408 175 I N 0.013 120.451 120.570 -0.221 0.000 2.252 175 I HA -0.233 3.937 4.170 0.000 0.000 0.245 175 I C 2.753 178.760 176.117 -0.183 0.000 1.102 175 I CA 1.104 62.200 61.300 -0.341 0.000 1.385 175 I CB -0.632 36.992 38.000 -0.626 0.000 1.064 175 I HN 0.248 nan 8.210 nan 0.000 0.414 176 A N 1.299 124.099 122.820 -0.034 0.000 1.865 176 A HA -0.214 4.106 4.320 0.000 0.000 0.217 176 A C 2.326 179.957 177.584 0.078 0.000 1.191 176 A CA 1.735 53.858 52.037 0.143 0.000 0.623 176 A CB -0.954 18.156 19.000 0.183 0.000 0.826 176 A HN 0.380 nan 8.150 nan 0.000 0.444 177 I N -0.118 120.364 120.570 -0.147 0.000 2.208 177 I HA -0.259 3.911 4.170 0.000 0.000 0.245 177 I C 2.707 178.532 176.117 -0.486 0.000 1.097 177 I CA 1.525 62.604 61.300 -0.369 0.000 1.363 177 I CB -0.355 37.298 38.000 -0.578 0.000 1.051 177 I HN 0.260 nan 8.210 nan 0.000 0.413 178 S N 0.659 116.145 115.700 -0.356 0.000 2.359 178 S HA -0.178 4.292 4.470 0.000 0.000 0.224 178 S C 1.842 176.304 174.600 -0.231 0.000 1.035 178 S CA 1.534 59.550 58.200 -0.307 0.000 1.018 178 S CB -0.430 62.546 63.200 -0.373 0.000 0.876 178 S HN 0.259 nan 8.310 nan 0.000 0.448 179 F N 0.751 120.614 119.950 -0.147 0.000 2.134 179 F HA 0.009 4.536 4.527 0.000 0.000 0.299 179 F C 1.929 177.653 175.800 -0.127 0.000 1.097 179 F CA 0.694 58.611 58.000 -0.139 0.000 1.264 179 F CB -0.822 38.073 39.000 -0.175 0.000 1.001 179 F HN 0.124 nan 8.300 nan 0.000 0.479 180 F N -0.965 119.041 119.950 0.093 0.000 2.126 180 F HA -0.233 4.294 4.527 0.000 0.000 0.299 180 F C 2.266 178.179 175.800 0.190 0.000 1.096 180 F CA 1.294 59.342 58.000 0.079 0.000 1.255 180 F CB -1.002 37.986 39.000 -0.021 0.000 0.997 180 F HN -0.120 nan 8.300 nan 0.000 0.479 181 F N -0.039 120.035 119.950 0.206 0.000 2.163 181 F HA -0.116 4.412 4.527 0.000 0.000 0.297 181 F C 2.585 178.430 175.800 0.076 0.000 1.094 181 F CA 1.339 59.405 58.000 0.110 0.000 1.290 181 F CB -1.865 37.162 39.000 0.045 0.000 1.017 181 F HN -0.129 nan 8.300 nan 0.000 0.483 182 T N -0.296 114.407 114.554 0.248 0.000 2.788 182 T HA -0.226 4.124 4.350 0.000 0.000 0.268 182 T C 1.794 176.579 174.700 0.142 0.000 1.044 182 T CA 1.605 63.789 62.100 0.140 0.000 1.139 182 T CB -0.544 68.350 68.868 0.043 0.000 0.867 182 T HN 0.196 nan 8.240 nan 0.000 0.454 183 N N 1.382 120.180 118.700 0.163 0.000 2.104 183 N HA -0.076 4.665 4.740 0.000 0.000 0.190 183 N C 1.859 177.453 175.510 0.140 0.000 1.024 183 N CA 1.427 54.558 53.050 0.134 0.000 0.853 183 N CB -0.348 38.209 38.487 0.117 0.000 1.008 183 N HN 0.362 nan 8.380 nan 0.000 0.424 184 A N 0.499 123.429 122.820 0.183 0.000 1.968 184 A HA -0.013 4.307 4.320 0.000 0.000 0.217 184 A C 2.261 179.915 177.584 0.117 0.000 1.169 184 A CA 0.724 52.854 52.037 0.156 0.000 0.638 184 A CB -0.767 18.340 19.000 0.178 0.000 0.812 184 A HN 0.446 nan 8.150 nan 0.000 0.446 185 L N -0.529 120.764 121.223 0.117 0.000 1.989 185 L HA -0.223 4.117 4.340 0.000 0.000 0.211 185 L C 2.901 179.830 176.870 0.099 0.000 1.071 185 L CA 1.684 56.582 54.840 0.097 0.000 0.749 185 L CB -0.470 41.645 42.059 0.095 0.000 0.890 185 L HN 0.424 nan 8.230 nan 0.000 0.431 186 A N -0.448 122.425 122.820 0.088 0.000 1.902 186 A HA -0.252 4.069 4.320 0.000 0.000 0.217 186 A C 2.112 179.742 177.584 0.078 0.000 1.181 186 A CA 1.758 53.832 52.037 0.062 0.000 0.623 186 A CB -0.792 18.226 19.000 0.029 0.000 0.818 186 A HN 0.452 nan 8.150 nan 0.000 0.443 187 L N -0.215 121.061 121.223 0.088 0.000 2.017 187 L HA -0.105 4.235 4.340 0.000 0.000 0.208 187 L C 2.758 179.690 176.870 0.102 0.000 1.073 187 L CA 2.191 57.093 54.840 0.104 0.000 0.745 187 L CB -0.826 41.291 42.059 0.097 0.000 0.894 187 L HN 0.368 nan 8.230 nan 0.000 0.432 188 A N -0.615 122.259 122.820 0.090 0.000 1.865 188 A HA -0.206 4.114 4.320 0.000 0.000 0.217 188 A C 2.276 179.913 177.584 0.090 0.000 1.191 188 A CA 2.162 54.245 52.037 0.077 0.000 0.623 188 A CB -0.978 18.066 19.000 0.074 0.000 0.826 188 A HN 0.485 nan 8.150 nan 0.000 0.444 189 L N -1.733 119.566 121.223 0.127 0.000 2.046 189 L HA -0.204 4.136 4.340 0.000 0.000 0.208 189 L C 2.702 179.653 176.870 0.136 0.000 1.077 189 L CA 1.816 56.768 54.840 0.187 0.000 0.747 189 L CB -0.680 41.529 42.059 0.250 0.000 0.896 189 L HN 0.642 nan 8.230 nan 0.000 0.432 190 H N 0.069 119.135 119.070 -0.006 0.000 2.293 190 H HA -0.113 4.444 4.556 0.000 0.000 0.300 190 H C 2.082 177.397 175.328 -0.022 0.000 1.082 190 H CA 1.674 57.688 56.048 -0.058 0.000 1.308 190 H CB -0.480 29.209 29.762 -0.121 0.000 1.375 190 H HN 0.196 nan 8.280 nan 0.000 0.495 191 G N -0.036 108.675 108.800 -0.148 0.000 2.446 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 191 G C 1.925 176.742 174.900 -0.138 0.000 1.168 191 G CA 1.240 46.237 45.100 -0.171 0.000 0.771 191 G HN 0.637 nan 8.290 nan 0.000 0.551 192 A N 0.054 122.835 122.820 -0.064 0.000 1.930 192 A HA 0.115 4.436 4.320 0.000 0.000 0.217 192 A C 2.345 179.873 177.584 -0.092 0.000 1.175 192 A CA 1.639 53.643 52.037 -0.055 0.000 0.627 192 A CB -0.361 18.637 19.000 -0.003 0.000 0.815 192 A HN 0.399 nan 8.150 nan 0.000 0.443 193 L N -0.171 121.010 121.223 -0.070 0.000 2.023 193 L HA -0.068 4.272 4.340 0.000 0.000 0.205 193 L C 2.437 179.240 176.870 -0.112 0.000 1.073 193 L CA 1.847 56.648 54.840 -0.064 0.000 0.745 193 L CB -0.577 41.530 42.059 0.080 0.000 0.900 193 L HN 0.153 nan 8.230 nan 0.000 0.435 194 V N -0.238 119.572 119.914 -0.174 0.000 2.392 194 V HA -0.308 3.812 4.120 0.000 0.000 0.249 194 V C 2.544 178.570 176.094 -0.114 0.000 1.059 194 V CA 1.994 64.205 62.300 -0.148 0.000 1.051 194 V CB -0.619 31.069 31.823 -0.226 0.000 0.658 194 V HN 0.421 nan 8.190 nan 0.000 0.455 195 L N 0.707 121.857 121.223 -0.121 0.000 2.109 195 L HA -0.119 4.221 4.340 0.000 0.000 0.207 195 L C 2.729 179.541 176.870 -0.097 0.000 1.086 195 L CA 1.647 56.431 54.840 -0.093 0.000 0.760 195 L CB -0.689 41.322 42.059 -0.080 0.000 0.910 195 L HN 0.556 nan 8.230 nan 0.000 0.437 196 S N 0.042 115.668 115.700 -0.124 0.000 2.399 196 S HA -0.132 4.338 4.470 0.000 0.000 0.231 196 S C 2.071 176.588 174.600 -0.138 0.000 1.022 196 S CA 0.844 58.953 58.200 -0.151 0.000 0.983 196 S CB -0.270 62.784 63.200 -0.243 0.000 0.803 196 S HN 0.347 nan 8.310 nan 0.000 0.480 197 A N 1.850 124.600 122.820 -0.115 0.000 1.874 197 A HA 0.564 4.884 4.320 0.000 0.000 0.214 197 A C 2.485 180.020 177.584 -0.083 0.000 1.189 197 A CA 1.170 53.151 52.037 -0.093 0.000 0.615 197 A CB -1.334 17.640 19.000 -0.044 0.000 0.830 197 A HN 0.846 nan 8.150 nan 0.000 0.443 198 A N -0.388 122.391 122.820 -0.068 0.000 2.067 198 A HA -0.018 4.303 4.320 0.000 0.000 0.219 198 A C 0.839 178.388 177.584 -0.057 0.000 1.158 198 A CA 0.897 52.902 52.037 -0.055 0.000 0.661 198 A CB -0.221 18.752 19.000 -0.045 0.000 0.801 198 A HN 0.508 nan 8.150 nan 0.000 0.452 199 N N 0.601 119.261 118.700 -0.067 0.000 2.791 199 N HA 0.233 4.973 4.740 0.000 0.000 0.265 199 N C -3.020 172.447 175.510 -0.072 0.000 1.580 199 N CA -0.807 52.206 53.050 -0.061 0.000 0.809 199 N CB 1.477 39.932 38.487 -0.053 0.000 1.178 199 N HN 0.329 nan 8.380 nan 0.000 0.499 200 P HA 0.144 nan 4.420 nan 0.000 0.289 200 P C 0.000 177.260 177.300 -0.067 0.000 1.299 200 P CA -0.236 62.811 63.100 -0.088 0.000 0.766 200 P CB 1.287 32.923 31.700 -0.105 0.000 1.226 201 E N -0.291 119.872 120.200 -0.062 0.000 2.437 201 E HA -0.026 4.325 4.350 0.000 0.000 0.263 201 E C 0.447 177.024 176.600 -0.038 0.000 1.030 201 E CA 0.012 56.385 56.400 -0.044 0.000 0.934 201 E CB 0.240 29.918 29.700 -0.036 0.000 0.943 201 E HN 0.270 nan 8.360 nan 0.000 0.444 202 K N 0.888 121.270 120.400 -0.030 0.000 2.491 202 K HA -0.062 4.258 4.320 0.000 0.000 0.279 202 K C 0.797 177.383 176.600 -0.023 0.000 1.026 202 K CA 1.089 57.361 56.287 -0.025 0.000 1.070 202 K CB -0.055 32.433 32.500 -0.019 0.000 0.887 202 K HN 0.718 nan 8.250 nan 0.000 0.481 203 G N 3.093 111.880 108.800 -0.023 0.000 2.217 203 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 203 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 203 G C -0.240 174.646 174.900 -0.023 0.000 0.990 203 G CA 0.226 45.314 45.100 -0.019 0.000 0.627 203 G HN 0.592 nan 8.290 nan 0.000 0.522 204 K N 0.878 121.259 120.400 -0.031 0.000 2.106 204 K HA 0.518 4.838 4.320 0.000 0.000 0.246 204 K C 0.213 176.786 176.600 -0.045 0.000 0.987 204 K CA -0.654 55.610 56.287 -0.038 0.000 0.904 204 K CB 1.198 33.669 32.500 -0.049 0.000 1.071 204 K HN 0.359 nan 8.250 nan 0.000 0.453 205 E N 1.351 121.524 120.200 -0.046 0.000 2.398 205 E HA 0.021 4.371 4.350 0.000 0.000 0.263 205 E C -0.111 176.443 176.600 -0.076 0.000 1.046 205 E CA -0.071 56.300 56.400 -0.047 0.000 0.908 205 E CB 0.535 30.215 29.700 -0.033 0.000 0.963 205 E HN 0.271 nan 8.360 nan 0.000 0.431 206 M N 2.088 121.651 119.600 -0.063 0.000 2.235 206 M HA -0.081 4.399 4.480 0.000 0.000 0.336 206 M C 0.551 176.783 176.300 -0.113 0.000 1.146 206 M CA 0.885 56.140 55.300 -0.075 0.000 1.018 206 M CB 0.265 32.839 32.600 -0.043 0.000 1.694 206 M HN 0.337 nan 8.290 nan 0.000 0.451 207 R N 0.496 120.894 120.500 -0.169 0.000 2.531 207 R HA 0.462 4.802 4.340 0.000 0.000 0.260 207 R C -0.051 176.248 176.300 -0.001 0.000 1.144 207 R CA -0.124 55.808 56.100 -0.281 0.000 1.171 207 R CB 0.855 30.889 30.300 -0.443 0.000 1.199 207 R HN 0.761 nan 8.270 nan 0.000 0.594 208 T N -2.632 112.080 114.554 0.264 0.000 2.930 208 T HA 0.397 4.747 4.350 0.000 0.000 0.290 208 T C -2.042 172.767 174.700 0.182 0.000 1.052 208 T CA -2.007 60.228 62.100 0.225 0.000 1.017 208 T CB 1.857 70.866 68.868 0.236 0.000 1.137 208 T HN 0.309 nan 8.240 nan 0.000 0.511 209 P HA -0.089 nan 4.420 nan 0.000 0.218 209 P C 0.576 177.920 177.300 0.074 0.000 1.146 209 P CA 1.187 64.336 63.100 0.080 0.000 0.813 209 P CB -0.096 31.635 31.700 0.053 0.000 0.778 210 D N -0.814 119.612 120.400 0.044 0.000 2.149 210 D HA -0.189 4.451 4.640 0.000 0.000 0.198 210 D C 1.788 178.066 176.300 -0.037 0.000 0.990 210 D CA 1.331 55.314 54.000 -0.028 0.000 0.839 210 D CB -1.366 39.371 40.800 -0.104 0.000 0.948 210 D HN 0.377 nan 8.370 nan 0.000 0.460 211 H N 0.336 119.435 119.070 0.048 0.000 2.457 211 H HA 0.031 4.587 4.556 0.000 0.000 0.294 211 H C 1.823 177.222 175.328 0.118 0.000 1.064 211 H CA 1.175 57.264 56.048 0.068 0.000 1.330 211 H CB 0.126 29.913 29.762 0.042 0.000 1.395 211 H HN 0.279 nan 8.280 nan 0.000 0.541 212 E N 0.135 120.465 120.200 0.217 0.000 2.076 212 E HA -0.127 4.223 4.350 0.000 0.000 0.190 212 E C 1.433 178.184 176.600 0.253 0.000 0.979 212 E CA 0.897 57.431 56.400 0.223 0.000 0.807 212 E CB 0.169 29.955 29.700 0.143 0.000 0.761 212 E HN 0.487 nan 8.360 nan 0.000 0.454 213 D N 0.400 120.883 120.400 0.139 0.000 2.117 213 D HA -0.115 4.525 4.640 0.000 0.000 0.197 213 D C 1.973 178.340 176.300 0.112 0.000 0.987 213 D CA 1.347 55.399 54.000 0.087 0.000 0.829 213 D CB -0.333 40.478 40.800 0.018 0.000 0.961 213 D HN 0.096 nan 8.370 nan 0.000 0.460 214 T N 0.673 115.291 114.554 0.106 0.000 2.777 214 T HA -0.137 4.214 4.350 0.000 0.000 0.266 214 T C 1.702 176.465 174.700 0.105 0.000 1.040 214 T CA 0.556 62.702 62.100 0.077 0.000 1.141 214 T CB -0.424 68.469 68.868 0.042 0.000 0.868 214 T HN 0.121 nan 8.240 nan 0.000 0.444 215 F N 1.119 121.106 119.950 0.063 0.000 2.095 215 F HA -0.064 4.463 4.527 0.000 0.000 0.298 215 F C 1.761 177.530 175.800 -0.052 0.000 1.104 215 F CA 1.132 59.144 58.000 0.019 0.000 1.232 215 F CB -0.542 38.489 39.000 0.051 0.000 0.987 215 F HN 0.092 nan 8.300 nan 0.000 0.475 216 F N 0.615 120.530 119.950 -0.059 0.000 2.234 216 F HA -0.039 4.488 4.527 0.000 0.000 0.299 216 F C 2.507 178.210 175.800 -0.162 0.000 1.087 216 F CA 1.293 59.198 58.000 -0.159 0.000 1.340 216 F CB -0.384 38.612 39.000 -0.007 0.000 1.031 216 F HN -0.158 nan 8.300 nan 0.000 0.500 217 R N -0.076 120.430 120.500 0.010 0.000 2.062 217 R HA -0.132 4.208 4.340 0.000 0.000 0.229 217 R C 1.801 178.054 176.300 -0.079 0.000 1.128 217 R CA 1.511 57.605 56.100 -0.009 0.000 0.960 217 R CB -0.490 29.813 30.300 0.005 0.000 0.855 217 R HN 0.147 nan 8.270 nan 0.000 0.432 218 D N 0.746 121.065 120.400 -0.134 0.000 2.123 218 D HA -0.169 4.471 4.640 0.000 0.000 0.196 218 D C 1.771 177.927 176.300 -0.241 0.000 0.992 218 D CA 1.022 54.924 54.000 -0.163 0.000 0.833 218 D CB -0.069 40.635 40.800 -0.160 0.000 0.954 218 D HN 0.045 nan 8.370 nan 0.000 0.455 219 L N 0.059 121.028 121.223 -0.423 0.000 2.049 219 L HA -0.064 4.276 4.340 0.000 0.000 0.203 219 L C 1.942 178.657 176.870 -0.258 0.000 1.074 219 L CA 1.294 55.855 54.840 -0.465 0.000 0.749 219 L CB -0.018 41.502 42.059 -0.898 0.000 0.907 219 L HN 0.075 nan 8.230 nan 0.000 0.439 220 V N -4.580 115.230 119.914 -0.173 0.000 3.432 220 V HA 0.596 4.716 4.120 0.000 0.000 0.298 220 V C 1.137 177.260 176.094 0.050 0.000 1.464 220 V CA 0.303 62.589 62.300 -0.024 0.000 1.046 220 V CB -0.057 31.812 31.823 0.077 0.000 0.887 220 V HN 0.528 nan 8.190 nan 0.000 0.441 221 G N -0.227 108.598 108.800 0.041 0.000 2.141 221 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 221 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 221 G C -0.367 174.651 174.900 0.196 0.000 0.982 221 G CA 0.555 45.705 45.100 0.083 0.000 0.662 221 G HN 1.482 nan 8.290 nan 0.000 0.527 222 Y N -0.088 120.251 120.300 0.065 0.000 2.521 222 Y HA 0.618 5.168 4.550 0.000 0.000 0.328 222 Y C -0.994 174.978 175.900 0.119 0.000 1.151 222 Y CA -0.658 57.485 58.100 0.072 0.000 1.054 222 Y CB 1.590 40.082 38.460 0.053 0.000 1.338 222 Y HN 0.603 nan 8.280 nan 0.000 0.453 223 S N 6.034 121.199 115.700 -0.891 0.000 2.557 223 S HA 0.457 4.927 4.470 0.000 0.000 0.291 223 S C 0.105 174.056 174.600 -1.082 0.000 1.116 223 S CA -0.636 57.154 58.200 -0.684 0.000 0.992 223 S CB 1.098 64.144 63.200 -0.257 0.000 1.028 223 S HN 0.864 nan 8.310 nan 0.000 0.484 224 I N 4.118 124.286 120.570 -0.671 0.000 2.876 224 I HA 0.308 4.478 4.170 0.000 0.000 0.264 224 I C 0.927 176.933 176.117 -0.184 0.000 1.204 224 I CA 1.325 62.423 61.300 -0.335 0.000 1.485 224 I CB -0.255 37.706 38.000 -0.065 0.000 1.103 224 I HN 1.013 nan 8.210 nan 0.000 0.446 225 G N -0.055 108.634 108.800 -0.185 0.000 2.707 225 G HA2 -0.275 3.685 3.960 0.000 0.000 0.686 225 G HA3 -0.275 3.685 3.960 0.000 0.000 0.686 225 G C 0.459 175.328 174.900 -0.052 0.000 1.315 225 G CA -0.076 44.970 45.100 -0.090 0.000 0.832 225 G HN 0.298 nan 8.290 nan 0.000 0.573 226 T N -1.387 113.171 114.554 0.006 0.000 2.904 226 T HA 0.034 4.384 4.350 0.000 0.000 0.267 226 T C 2.450 177.234 174.700 0.141 0.000 1.059 226 T CA 2.061 64.209 62.100 0.081 0.000 1.137 226 T CB -0.070 68.863 68.868 0.107 0.000 0.879 226 T HN 1.152 nan 8.240 nan 0.000 0.467 227 L N 2.144 123.408 121.223 0.069 0.000 2.044 227 L HA 0.354 4.694 4.340 0.000 0.000 0.205 227 L C 2.731 179.624 176.870 0.039 0.000 1.075 227 L CA 1.947 56.824 54.840 0.062 0.000 0.747 227 L CB -1.279 40.789 42.059 0.014 0.000 0.903 227 L HN 0.359 nan 8.230 nan 0.000 0.435 228 G N -0.294 108.504 108.800 -0.002 0.000 2.440 228 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 228 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 228 G C 1.604 176.460 174.900 -0.073 0.000 1.154 228 G CA 1.068 46.156 45.100 -0.020 0.000 0.767 228 G HN 0.420 nan 8.290 nan 0.000 0.552 229 I N 0.305 120.779 120.570 -0.160 0.000 2.394 229 I HA -0.022 4.148 4.170 0.000 0.000 0.251 229 I C 2.359 178.223 176.117 -0.422 0.000 1.136 229 I CA 1.098 62.203 61.300 -0.325 0.000 1.425 229 I CB -0.349 37.362 38.000 -0.481 0.000 1.079 229 I HN 0.283 nan 8.210 nan 0.000 0.425 230 H N -0.351 118.580 119.070 -0.231 0.000 2.403 230 H HA 0.075 4.631 4.556 0.000 0.000 0.298 230 H C 2.307 177.559 175.328 -0.128 0.000 1.059 230 H CA 1.202 57.129 56.048 -0.202 0.000 1.363 230 H CB -0.082 29.578 29.762 -0.171 0.000 1.410 230 H HN 0.205 nan 8.280 nan 0.000 0.528 231 R N -0.030 120.474 120.500 0.006 0.000 2.096 231 R HA -0.121 4.220 4.340 0.000 0.000 0.235 231 R C 1.951 178.234 176.300 -0.028 0.000 1.127 231 R CA 1.175 57.269 56.100 -0.010 0.000 0.968 231 R CB -0.307 29.990 30.300 -0.004 0.000 0.861 231 R HN 0.186 nan 8.270 nan 0.000 0.440 232 L N 0.300 121.493 121.223 -0.050 0.000 2.005 232 L HA -0.001 4.339 4.340 0.000 0.000 0.207 232 L C 2.191 179.038 176.870 -0.039 0.000 1.072 232 L CA 2.190 57.008 54.840 -0.036 0.000 0.744 232 L CB -1.130 40.901 42.059 -0.047 0.000 0.895 232 L HN 0.183 nan 8.230 nan 0.000 0.433 233 G N -0.380 108.372 108.800 -0.079 0.000 2.446 233 G HA2 -0.314 3.647 3.960 0.000 0.000 0.217 233 G HA3 -0.314 3.647 3.960 0.000 0.000 0.217 233 G C 1.612 176.488 174.900 -0.040 0.000 1.168 233 G CA 1.078 46.144 45.100 -0.057 0.000 0.771 233 G HN 0.408 nan 8.290 nan 0.000 0.551 234 L N 0.340 121.540 121.223 -0.038 0.000 2.012 234 L HA 0.033 4.373 4.340 0.000 0.000 0.210 234 L C 2.514 179.326 176.870 -0.097 0.000 1.073 234 L CA 1.390 56.202 54.840 -0.045 0.000 0.748 234 L CB -0.432 41.618 42.059 -0.014 0.000 0.891 234 L HN 0.198 nan 8.230 nan 0.000 0.431 235 L N -1.182 119.992 121.223 -0.082 0.000 2.056 235 L HA -0.206 4.134 4.340 0.000 0.000 0.207 235 L C 2.460 179.231 176.870 -0.164 0.000 1.078 235 L CA 1.800 56.569 54.840 -0.118 0.000 0.749 235 L CB -0.385 41.643 42.059 -0.052 0.000 0.901 235 L HN 0.365 nan 8.230 nan 0.000 0.433 236 L N -0.275 120.910 121.223 -0.063 0.000 2.027 236 L HA -0.206 4.134 4.340 0.000 0.000 0.206 236 L C 2.880 179.670 176.870 -0.134 0.000 1.074 236 L CA 1.544 56.392 54.840 0.013 0.000 0.745 236 L CB -0.546 41.587 42.059 0.124 0.000 0.898 236 L HN 0.390 nan 8.230 nan 0.000 0.433 237 S N -0.001 115.623 115.700 -0.128 0.000 2.368 237 S HA -0.125 4.345 4.470 0.000 0.000 0.224 237 S C 1.957 176.414 174.600 -0.238 0.000 1.029 237 S CA 0.807 58.910 58.200 -0.163 0.000 0.988 237 S CB -0.728 62.436 63.200 -0.061 0.000 0.838 237 S HN 0.333 nan 8.310 nan 0.000 0.462 238 L N 1.321 122.372 121.223 -0.286 0.000 2.141 238 L HA -0.027 4.313 4.340 0.000 0.000 0.209 238 L C 2.866 179.566 176.870 -0.284 0.000 1.094 238 L CA 1.177 55.767 54.840 -0.418 0.000 0.763 238 L CB -0.782 40.803 42.059 -0.790 0.000 0.908 238 L HN 0.352 nan 8.230 nan 0.000 0.437 239 S N 0.101 115.560 115.700 -0.400 0.000 2.368 239 S HA -0.122 4.348 4.470 0.000 0.000 0.224 239 S C 2.266 176.689 174.600 -0.296 0.000 1.029 239 S CA 1.080 58.975 58.200 -0.509 0.000 0.988 239 S CB -0.223 62.140 63.200 -1.395 0.000 0.838 239 S HN 0.481 nan 8.310 nan 0.000 0.462 240 A N 1.104 123.685 122.820 -0.399 0.000 1.892 240 A HA -0.118 4.202 4.320 0.000 0.000 0.218 240 A C 2.301 179.763 177.584 -0.203 0.000 1.188 240 A CA 1.888 53.664 52.037 -0.434 0.000 0.631 240 A CB -0.897 17.349 19.000 -1.256 0.000 0.822 240 A HN 0.372 nan 8.150 nan 0.000 0.447 241 V N -1.632 118.228 119.914 -0.089 0.000 2.591 241 V HA -0.124 3.996 4.120 0.000 0.000 0.249 241 V C 2.181 178.395 176.094 0.200 0.000 1.053 241 V CA 1.576 63.961 62.300 0.143 0.000 1.068 241 V CB -0.844 31.095 31.823 0.193 0.000 0.689 241 V HN 0.622 nan 8.190 nan 0.000 0.462 242 F N 0.859 120.852 119.950 0.072 0.000 2.069 242 F HA -0.201 4.326 4.527 0.000 0.000 0.298 242 F C 1.985 177.706 175.800 -0.131 0.000 1.113 242 F CA 1.826 59.808 58.000 -0.029 0.000 1.214 242 F CB -0.435 38.487 39.000 -0.130 0.000 0.978 242 F HN 0.161 nan 8.300 nan 0.000 0.474 243 F N 0.208 120.178 119.950 0.034 0.000 2.365 243 F HA -0.132 4.395 4.527 0.000 0.000 0.300 243 F C 2.579 178.364 175.800 -0.026 0.000 1.090 243 F CA 1.317 59.299 58.000 -0.029 0.000 1.408 243 F CB -0.989 38.090 39.000 0.132 0.000 1.060 243 F HN -0.072 nan 8.300 nan 0.000 0.534 244 S N 0.037 115.851 115.700 0.190 0.000 2.338 244 S HA -0.157 4.314 4.470 0.000 0.000 0.218 244 S C 2.461 177.134 174.600 0.123 0.000 1.032 244 S CA 1.029 59.355 58.200 0.210 0.000 0.999 244 S CB -0.830 62.545 63.200 0.292 0.000 0.905 244 S HN 0.354 nan 8.310 nan 0.000 0.439 245 A N 1.520 124.364 122.820 0.040 0.000 1.917 245 A HA -0.149 4.171 4.320 0.000 0.000 0.219 245 A C 2.148 179.682 177.584 -0.084 0.000 1.182 245 A CA 1.722 53.754 52.037 -0.008 0.000 0.633 245 A CB -0.856 18.105 19.000 -0.065 0.000 0.819 245 A HN 0.408 nan 8.150 nan 0.000 0.448 246 L N 0.487 121.552 121.223 -0.264 0.000 2.017 246 L HA -0.186 4.155 4.340 0.000 0.000 0.208 246 L C 2.741 179.577 176.870 -0.057 0.000 1.073 246 L CA 2.510 57.188 54.840 -0.271 0.000 0.745 246 L CB -0.873 40.898 42.059 -0.480 0.000 0.894 246 L HN 0.690 nan 8.230 nan 0.000 0.432 247 C N -1.376 117.935 119.300 0.018 0.000 2.432 247 C HA -0.039 4.421 4.460 0.000 0.000 0.282 247 C C 2.412 177.494 174.990 0.152 0.000 1.388 247 C CA 0.245 59.287 59.018 0.040 0.000 1.777 247 C CB -0.872 26.912 27.740 0.073 0.000 1.882 247 C HN 0.565 nan 8.230 nan 0.000 0.520 248 M N 0.237 119.952 119.600 0.191 0.000 2.357 248 M HA 0.144 4.624 4.480 0.000 0.000 0.266 248 M C 2.097 178.508 176.300 0.185 0.000 1.095 248 M CA 0.916 56.363 55.300 0.245 0.000 1.156 248 M CB -1.131 31.629 32.600 0.267 0.000 1.365 248 M HN 0.401 nan 8.290 nan 0.000 0.447 249 I N 2.013 122.659 120.570 0.127 0.000 2.361 249 I HA -0.217 3.953 4.170 0.000 0.000 0.251 249 I C 2.148 178.325 176.117 0.099 0.000 1.133 249 I CA 1.152 62.516 61.300 0.105 0.000 1.413 249 I CB -0.471 37.564 38.000 0.057 0.000 1.073 249 I HN 0.312 nan 8.210 nan 0.000 0.424 250 I N -2.946 117.690 120.570 0.110 0.000 3.111 250 I HA 0.011 4.181 4.170 0.000 0.000 0.272 250 I C 0.252 176.493 176.117 0.206 0.000 1.268 250 I CA 0.397 61.786 61.300 0.148 0.000 1.467 250 I CB -0.950 37.142 38.000 0.153 0.000 1.087 250 I HN -0.011 nan 8.210 nan 0.000 0.467 251 T N 2.331 117.004 114.554 0.198 0.000 2.749 251 T HA 0.554 4.904 4.350 0.000 0.000 0.287 251 T C 0.841 175.535 174.700 -0.011 0.000 0.970 251 T CA 0.329 62.500 62.100 0.118 0.000 0.980 251 T CB 1.279 70.282 68.868 0.225 0.000 0.924 251 T HN 0.601 nan 8.240 nan 0.000 0.456 252 G N 2.681 111.471 108.800 -0.017 0.000 2.175 252 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 252 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 252 G C 0.720 175.652 174.900 0.054 0.000 0.982 252 G CA 1.094 46.234 45.100 0.067 0.000 0.641 252 G HN 0.992 nan 8.290 nan 0.000 0.527 253 T N -2.304 112.318 114.554 0.115 0.000 3.431 253 T HA 0.396 4.746 4.350 0.000 0.000 0.207 253 T C 2.193 176.995 174.700 0.170 0.000 0.979 253 T CA 1.152 63.314 62.100 0.103 0.000 1.141 253 T CB -0.395 68.513 68.868 0.068 0.000 1.278 253 T HN 1.055 nan 8.240 nan 0.000 0.334 254 I N -1.054 119.604 120.570 0.147 0.000 2.584 254 I HA 0.385 4.555 4.170 0.000 0.000 0.255 254 I C 0.682 176.877 176.117 0.130 0.000 1.145 254 I CA -0.473 60.913 61.300 0.145 0.000 1.462 254 I CB -0.113 37.961 38.000 0.123 0.000 1.102 254 I HN 0.525 nan 8.210 nan 0.000 0.433 255 W N 2.119 123.336 121.300 -0.139 0.000 2.739 255 W HA 0.393 5.053 4.660 0.000 0.000 0.331 255 W C -1.318 174.968 176.519 -0.390 0.000 1.049 255 W CA -1.016 56.056 57.345 -0.455 0.000 1.234 255 W CB 2.127 31.135 29.460 -0.753 0.000 1.404 255 W HN 0.155 nan 8.180 nan 0.000 0.477 256 F N 1.380 120.777 119.950 -0.922 0.000 2.960 256 F HA 0.360 4.887 4.527 0.000 0.000 0.345 256 F C 0.079 175.642 175.800 -0.396 0.000 1.147 256 F CA -0.672 57.089 58.000 -0.398 0.000 1.099 256 F CB -0.309 38.582 39.000 -0.181 0.000 1.219 256 F HN -0.086 nan 8.300 nan 0.000 0.525 257 D N 0.667 120.388 120.400 -1.132 0.000 2.530 257 D HA 0.177 4.817 4.640 0.000 0.000 0.282 257 D C -0.111 176.140 176.300 -0.082 0.000 1.204 257 D CA -0.280 53.365 54.000 -0.592 0.000 1.093 257 D CB 0.487 40.745 40.800 -0.902 0.000 1.154 257 D HN -0.006 nan 8.370 nan 0.000 0.593 258 Q N 0.103 119.978 119.800 0.125 0.000 2.286 258 Q HA 0.003 4.344 4.340 0.000 0.000 0.267 258 Q C 0.727 177.071 176.000 0.573 0.000 1.028 258 Q CA 0.163 56.158 55.803 0.321 0.000 0.901 258 Q CB 0.521 29.395 28.738 0.225 0.000 1.183 258 Q HN 0.533 nan 8.270 nan 0.000 0.392 259 W N 2.098 123.735 121.300 0.561 0.000 2.364 259 W HA -0.195 4.465 4.660 0.000 0.000 0.281 259 W C 1.996 178.720 176.519 0.342 0.000 1.219 259 W CA 0.715 58.273 57.345 0.355 0.000 1.220 259 W CB 0.020 29.538 29.460 0.096 0.000 1.127 259 W HN 0.537 nan 8.180 nan 0.000 0.556 260 V N 0.729 120.882 119.914 0.399 0.000 2.469 260 V HA -0.280 3.840 4.120 0.000 0.000 0.251 260 V C 1.619 177.909 176.094 0.325 0.000 1.064 260 V CA 2.369 64.684 62.300 0.025 0.000 1.066 260 V CB -0.424 31.133 31.823 -0.444 0.000 0.667 260 V HN 0.061 nan 8.190 nan 0.000 0.461 261 D N -1.432 119.193 120.400 0.374 0.000 2.312 261 D HA -0.162 4.478 4.640 0.000 0.000 0.211 261 D C 1.574 178.124 176.300 0.416 0.000 0.964 261 D CA 1.089 55.308 54.000 0.364 0.000 0.877 261 D CB -0.205 40.798 40.800 0.338 0.000 0.924 261 D HN 0.797 nan 8.370 nan 0.000 0.515 262 W N 0.586 121.962 121.300 0.126 0.000 2.342 262 W HA -0.207 4.453 4.660 0.000 0.000 0.297 262 W C 1.311 177.820 176.519 -0.016 0.000 1.213 262 W CA 1.039 58.217 57.345 -0.279 0.000 1.251 262 W CB -0.567 28.399 29.460 -0.824 0.000 1.136 262 W HN -0.034 nan 8.180 nan 0.000 0.526 263 W N 0.649 122.063 121.300 0.190 0.000 2.611 263 W HA -0.068 4.592 4.660 0.000 0.000 0.251 263 W C 2.307 178.701 176.519 -0.209 0.000 1.265 263 W CA 1.130 58.441 57.345 -0.057 0.000 1.295 263 W CB -0.818 28.702 29.460 0.099 0.000 1.129 263 W HN 0.014 nan 8.180 nan 0.000 0.630 264 Q N 0.192 120.040 119.800 0.080 0.000 2.291 264 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 264 Q C 2.172 178.149 176.000 -0.038 0.000 0.976 264 Q CA 1.630 57.455 55.803 0.036 0.000 0.875 264 Q CB -0.800 27.988 28.738 0.083 0.000 0.927 264 Q HN 0.663 nan 8.270 nan 0.000 0.450 265 W N -0.016 121.182 121.300 -0.169 0.000 2.342 265 W HA -0.229 4.431 4.660 0.000 0.000 0.297 265 W C 1.487 177.972 176.519 -0.056 0.000 1.213 265 W CA 0.437 57.669 57.345 -0.189 0.000 1.251 265 W CB -1.229 28.009 29.460 -0.370 0.000 1.136 265 W HN 0.299 nan 8.180 nan 0.000 0.526 266 W N 2.406 122.947 121.300 -1.265 0.000 2.379 266 W HA -0.159 4.501 4.660 0.000 0.000 0.307 266 W C 2.099 178.449 176.519 -0.282 0.000 1.200 266 W CA 2.296 59.014 57.345 -1.044 0.000 1.297 266 W CB -0.682 28.139 29.460 -1.065 0.000 1.140 266 W HN -0.231 nan 8.180 nan 0.000 0.507 267 V N 1.402 121.299 119.914 -0.027 0.000 2.626 267 V HA -0.234 3.886 4.120 0.000 0.000 0.252 267 V C 1.785 177.874 176.094 -0.009 0.000 1.067 267 V CA 1.900 64.182 62.300 -0.029 0.000 1.081 267 V CB -0.755 31.073 31.823 0.009 0.000 0.686 267 V HN 0.070 nan 8.190 nan 0.000 0.468 268 K N -0.365 120.009 120.400 -0.043 0.000 2.374 268 K HA 0.274 4.594 4.320 0.000 0.000 0.196 268 K C 0.271 176.759 176.600 -0.188 0.000 1.023 268 K CA -0.201 56.049 56.287 -0.062 0.000 1.103 268 K CB 0.136 32.617 32.500 -0.031 0.000 0.848 268 K HN 0.361 nan 8.250 nan 0.000 0.528 269 L N 2.977 123.996 121.223 -0.340 0.000 2.559 269 L HA -0.049 4.291 4.340 0.000 0.000 0.282 269 L C -1.176 175.124 176.870 -0.949 0.000 1.232 269 L CA -0.838 53.502 54.840 -0.833 0.000 0.885 269 L CB 0.236 41.398 42.059 -1.494 0.000 1.131 269 L HN 0.011 nan 8.230 nan 0.000 0.498 270 P HA -0.150 nan 4.420 nan 0.000 0.222 270 P C 1.183 178.302 177.300 -0.302 0.000 1.153 270 P CA 1.138 64.005 63.100 -0.389 0.000 0.798 270 P CB 0.005 31.576 31.700 -0.215 0.000 0.796 271 W N 1.332 122.425 121.300 -0.345 0.000 2.353 271 W HA -0.122 4.539 4.660 0.000 0.000 0.319 271 W C 1.766 178.187 176.519 -0.163 0.000 1.207 271 W CA 1.195 58.360 57.345 -0.301 0.000 1.291 271 W CB -2.408 26.810 29.460 -0.403 0.000 1.159 271 W HN 0.008 nan 8.180 nan 0.000 0.478 272 W N -0.006 121.213 121.300 -0.134 0.000 3.197 272 W HA 0.602 5.263 4.660 0.000 0.000 0.274 272 W C 1.882 178.312 176.519 -0.148 0.000 1.297 272 W CA -0.408 56.894 57.345 -0.073 0.000 1.662 272 W CB -1.601 27.837 29.460 -0.037 0.000 1.106 272 W HN 0.067 nan 8.180 nan 0.000 0.663 273 A N 2.387 125.270 122.820 0.105 0.000 1.915 273 A HA -0.319 4.001 4.320 0.000 0.000 0.220 273 A C 1.561 179.175 177.584 0.051 0.000 1.198 273 A CA 2.262 54.335 52.037 0.059 0.000 0.647 273 A CB -1.151 17.814 19.000 -0.059 0.000 0.825 273 A HN 0.558 nan 8.150 nan 0.000 0.456 274 N N -0.959 117.768 118.700 0.045 0.000 2.279 274 N HA 0.337 5.078 4.740 0.000 0.000 0.226 274 N C -0.684 174.856 175.510 0.049 0.000 1.126 274 N CA -0.258 52.814 53.050 0.036 0.000 0.846 274 N CB 0.459 38.959 38.487 0.021 0.000 1.050 274 N HN 0.440 nan 8.380 nan 0.000 0.502 275 I N 2.058 122.672 120.570 0.074 0.000 2.396 275 I HA 0.225 4.395 4.170 0.000 0.000 0.289 275 I C -1.843 174.301 176.117 0.044 0.000 1.056 275 I CA -1.829 59.514 61.300 0.071 0.000 1.365 275 I CB 0.444 38.510 38.000 0.109 0.000 1.407 275 I HN -0.117 nan 8.210 nan 0.000 0.509 276 P HA 0.439 nan 4.420 nan 0.000 0.274 276 P C 0.296 177.605 177.300 0.015 0.000 1.246 276 P CA 0.133 63.245 63.100 0.020 0.000 0.795 276 P CB 0.726 32.436 31.700 0.017 0.000 1.006 277 G N -0.960 107.844 108.800 0.007 0.000 2.512 277 G HA2 0.373 4.333 3.960 0.000 0.000 0.210 277 G HA3 0.373 4.333 3.960 0.000 0.000 0.210 277 G C 0.164 175.059 174.900 -0.008 0.000 1.295 277 G CA 0.051 45.151 45.100 0.001 0.000 0.934 277 G HN 1.048 nan 8.290 nan 0.000 0.554 278 G N -1.481 107.311 108.800 -0.014 0.000 2.622 278 G HA2 0.035 3.995 3.960 0.000 0.000 0.272 278 G HA3 0.035 3.995 3.960 0.000 0.000 0.272 278 G C 0.971 175.857 174.900 -0.024 0.000 1.308 278 G CA 0.892 45.976 45.100 -0.027 0.000 0.919 278 G HN 1.602 nan 8.290 nan 0.000 0.565 279 I N 0.587 121.137 120.570 -0.032 0.000 2.480 279 I HA 0.023 4.194 4.170 0.000 0.000 0.251 279 I C 1.749 177.854 176.117 -0.021 0.000 1.124 279 I CA 1.122 62.407 61.300 -0.025 0.000 1.444 279 I CB -0.945 37.037 38.000 -0.030 0.000 1.098 279 I HN 0.417 nan 8.210 nan 0.000 0.428 280 N N 1.307 119.991 118.700 -0.028 0.000 2.380 280 N HA 0.335 5.076 4.740 0.000 0.000 0.255 280 N C 0.463 175.964 175.510 -0.014 0.000 1.158 280 N CA 0.186 53.224 53.050 -0.021 0.000 0.878 280 N CB 1.402 39.871 38.487 -0.029 0.000 1.138 280 N HN 0.327 nan 8.380 nan 0.000 0.509 281 G N 0.000 108.794 108.800 -0.010 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925