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 1y65_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGPLWLDVA GYELSAEDRE ILQHPTVGGV ILFGRNYHDN QQLLALNKAI DATA SEQUENCE RQAAKRPILI GVDQEGGRVQ RFREGFSRIP PAQYYARAEN GVELAEQGGW DATA SEQUENCE LMAAELIAHD VDLSFAPVLD MGFACKAIGN RAFGEDVQTV LKHSSAFLRG DATA SEQUENCE MKAVGMATTG KHFPGHGAVI ADSHLETPYD ERETIAQDMA IFRAQIEAGV DATA SEQUENCE LDAMMPAHVV YPHYDAQPAS GSSYWLKQVL REELGFKGIV FSDDLSMEGA DATA SEQUENCE AVMGGPVERS HQALVAGCDM ILICNKREAA VEVLDNLPIM EVPQAEALLK DATA SEQUENCE KQQFSYSELK RLERWQQASA NMQRLIEQFS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.574 174.600 -0.043 0.000 1.055 0 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 0 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 1 L N 2.486 123.689 121.223 -0.034 0.000 1.997 1 L HA 0.104 4.445 4.340 0.001 0.000 0.216 1 L C 1.743 178.611 176.870 -0.004 0.000 1.074 1 L CA 1.833 56.664 54.840 -0.014 0.000 0.763 1 L CB -0.730 41.322 42.059 -0.012 0.000 0.890 1 L HN 0.506 nan 8.230 nan 0.000 0.434 2 G N -1.908 106.884 108.800 -0.013 0.000 2.504 2 G HA2 0.301 4.262 3.960 0.001 0.000 0.288 2 G HA3 0.301 4.262 3.960 0.001 0.000 0.288 2 G C -1.959 172.952 174.900 0.019 0.000 1.182 2 G CA -0.760 44.348 45.100 0.013 0.000 0.894 2 G HN 0.007 nan 8.290 nan 0.000 0.521 3 P HA 0.003 nan 4.420 nan 0.000 0.225 3 P C 0.603 178.006 177.300 0.170 0.000 1.156 3 P CA 0.141 63.316 63.100 0.124 0.000 0.787 3 P CB 0.302 32.072 31.700 0.117 0.000 0.802 4 L N 0.351 121.630 121.223 0.094 0.000 2.290 4 L HA 0.375 4.716 4.340 0.001 0.000 0.284 4 L C -0.816 176.104 176.870 0.084 0.000 1.078 4 L CA -0.619 54.297 54.840 0.127 0.000 0.815 4 L CB 0.079 42.177 42.059 0.064 0.000 1.162 4 L HN -0.190 nan 8.230 nan 0.000 0.435 5 W N 6.873 128.222 121.300 0.081 0.000 2.390 5 W HA 0.567 5.228 4.660 0.001 0.000 0.312 5 W C -0.631 175.920 176.519 0.053 0.000 1.123 5 W CA -0.423 56.965 57.345 0.071 0.000 1.202 5 W CB 1.285 30.782 29.460 0.061 0.000 1.251 5 W HN 0.424 nan 8.180 nan 0.000 0.511 6 L N 0.413 121.790 121.223 0.257 0.000 2.250 6 L HA 0.801 5.141 4.340 0.001 0.000 0.252 6 L C -0.652 176.346 176.870 0.214 0.000 1.054 6 L CA -1.332 53.625 54.840 0.195 0.000 0.856 6 L CB 0.705 42.830 42.059 0.111 0.000 1.443 6 L HN 0.323 nan 8.230 nan 0.000 0.427 7 D N -0.547 119.973 120.400 0.199 0.000 2.450 7 D HA 0.650 5.291 4.640 0.001 0.000 0.238 7 D C -0.387 176.005 176.300 0.154 0.000 1.020 7 D CA -0.639 53.493 54.000 0.221 0.000 1.010 7 D CB 1.758 42.770 40.800 0.354 0.000 1.342 7 D HN 0.738 nan 8.370 nan 0.000 0.530 8 V N -3.779 116.227 119.914 0.154 0.000 3.019 8 V HA 0.792 4.912 4.120 0.001 0.000 0.317 8 V C 1.071 177.227 176.094 0.103 0.000 1.094 8 V CA -0.324 62.041 62.300 0.108 0.000 1.000 8 V CB 1.066 32.945 31.823 0.093 0.000 1.060 8 V HN 0.789 nan 8.190 nan 0.000 0.443 9 A N 1.724 124.579 122.820 0.058 0.000 1.970 9 A HA 0.598 4.919 4.320 0.001 0.000 0.216 9 A C 1.315 178.892 177.584 -0.011 0.000 1.170 9 A CA 1.416 53.467 52.037 0.023 0.000 0.645 9 A CB -0.735 18.264 19.000 -0.002 0.000 0.816 9 A HN 1.711 nan 8.150 nan 0.000 0.447 10 G N -3.128 105.663 108.800 -0.015 0.000 3.003 10 G HA2 0.424 4.384 3.960 0.001 0.000 0.243 10 G HA3 0.424 4.384 3.960 0.001 0.000 0.243 10 G C 0.165 175.064 174.900 -0.002 0.000 1.176 10 G CA 0.025 45.052 45.100 -0.122 0.000 0.812 10 G HN 0.117 nan 8.290 nan 0.000 0.584 11 Y N 0.275 120.598 120.300 0.038 0.000 2.490 11 Y HA 0.297 4.848 4.550 0.002 0.000 0.285 11 Y C 1.147 177.056 175.900 0.015 0.000 1.117 11 Y CA 0.381 58.496 58.100 0.025 0.000 1.262 11 Y CB 0.612 39.064 38.460 -0.013 0.000 1.043 11 Y HN 0.163 nan 8.280 nan 0.000 0.553 12 E N 0.323 120.610 120.200 0.145 0.000 2.312 12 E HA 0.284 4.635 4.350 0.001 0.000 0.267 12 E C -1.549 175.087 176.600 0.059 0.000 0.894 12 E CA -1.165 55.287 56.400 0.087 0.000 0.773 12 E CB 2.343 32.081 29.700 0.064 0.000 1.241 12 E HN -0.128 nan 8.360 nan 0.000 0.432 13 L N 2.243 123.496 121.223 0.050 0.000 2.455 13 L HA 0.076 4.417 4.340 0.001 0.000 0.272 13 L C 0.252 177.140 176.870 0.029 0.000 1.174 13 L CA 0.578 55.442 54.840 0.040 0.000 0.869 13 L CB 0.642 42.722 42.059 0.036 0.000 1.130 13 L HN 0.561 nan 8.230 nan 0.000 0.474 14 S N 2.924 118.639 115.700 0.026 0.000 2.669 14 S HA 0.584 5.055 4.470 0.001 0.000 0.270 14 S C 1.160 175.771 174.600 0.018 0.000 1.225 14 S CA -0.232 57.979 58.200 0.018 0.000 0.991 14 S CB 1.241 64.449 63.200 0.015 0.000 0.987 14 S HN 0.747 nan 8.310 nan 0.000 0.552 15 A N 0.900 123.729 122.820 0.015 0.000 1.933 15 A HA -0.116 4.204 4.320 0.001 0.000 0.218 15 A C 2.146 179.741 177.584 0.017 0.000 1.175 15 A CA 1.614 53.660 52.037 0.014 0.000 0.628 15 A CB -1.201 17.806 19.000 0.011 0.000 0.814 15 A HN 1.026 nan 8.150 nan 0.000 0.444 16 E N -0.366 119.845 120.200 0.017 0.000 2.150 16 E HA -0.204 4.147 4.350 0.001 0.000 0.193 16 E C 0.972 177.587 176.600 0.025 0.000 0.985 16 E CA 1.123 57.536 56.400 0.020 0.000 0.814 16 E CB -0.416 29.295 29.700 0.018 0.000 0.752 16 E HN 0.453 nan 8.360 nan 0.000 0.466 17 D N 1.541 121.957 120.400 0.026 0.000 2.104 17 D HA -0.140 4.500 4.640 0.001 0.000 0.194 17 D C 2.060 178.378 176.300 0.031 0.000 0.994 17 D CA 1.173 55.192 54.000 0.032 0.000 0.830 17 D CB -0.239 40.582 40.800 0.035 0.000 0.959 17 D HN 0.239 nan 8.370 nan 0.000 0.452 18 R N 0.603 121.119 120.500 0.026 0.000 2.120 18 R HA -0.096 4.245 4.340 0.001 0.000 0.234 18 R C 2.220 178.535 176.300 0.025 0.000 1.123 18 R CA 0.940 57.053 56.100 0.023 0.000 0.975 18 R CB -0.096 30.215 30.300 0.018 0.000 0.866 18 R HN 0.367 nan 8.270 nan 0.000 0.446 19 E N 0.625 120.842 120.200 0.028 0.000 2.028 19 E HA -0.151 4.199 4.350 0.001 0.000 0.191 19 E C 2.000 178.631 176.600 0.051 0.000 0.988 19 E CA 0.896 57.316 56.400 0.034 0.000 0.799 19 E CB -0.077 29.642 29.700 0.032 0.000 0.755 19 E HN 0.269 nan 8.360 nan 0.000 0.447 20 I N 1.040 121.642 120.570 0.053 0.000 2.394 20 I HA -0.221 3.949 4.170 0.001 0.000 0.251 20 I C 1.920 178.081 176.117 0.075 0.000 1.136 20 I CA 0.724 62.066 61.300 0.069 0.000 1.425 20 I CB 0.155 38.181 38.000 0.043 0.000 1.079 20 I HN 0.119 nan 8.210 nan 0.000 0.425 21 L N 0.112 121.364 121.223 0.049 0.000 2.353 21 L HA -0.226 4.115 4.340 0.001 0.000 0.220 21 L C 2.094 178.987 176.870 0.039 0.000 1.133 21 L CA 1.124 55.985 54.840 0.035 0.000 0.798 21 L CB -0.419 41.653 42.059 0.021 0.000 0.922 21 L HN 0.370 nan 8.230 nan 0.000 0.445 22 Q N -1.708 118.121 119.800 0.047 0.000 2.403 22 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 22 Q C 0.254 176.278 176.000 0.040 0.000 0.932 22 Q CA -0.077 55.744 55.803 0.030 0.000 0.945 22 Q CB 0.075 28.821 28.738 0.013 0.000 1.045 22 Q HN 0.478 nan 8.270 nan 0.000 0.511 23 H N 1.555 120.622 119.070 -0.004 0.000 2.929 23 H HA 0.009 4.566 4.556 0.001 0.000 0.317 23 H C -1.655 173.669 175.328 -0.006 0.000 1.031 23 H CA -1.473 54.575 56.048 -0.001 0.000 1.466 23 H CB 1.151 30.916 29.762 0.006 0.000 1.482 23 H HN -0.079 nan 8.280 nan 0.000 0.561 24 P HA -0.110 nan 4.420 nan 0.000 0.220 24 P C 1.070 178.447 177.300 0.129 0.000 1.148 24 P CA 1.105 64.227 63.100 0.036 0.000 0.803 24 P CB 0.333 32.009 31.700 -0.041 0.000 0.782 25 T N -0.725 114.019 114.554 0.317 0.000 3.007 25 T HA 0.004 4.355 4.350 0.001 0.000 0.270 25 T C 0.865 175.619 174.700 0.089 0.000 1.107 25 T CA 0.434 62.650 62.100 0.193 0.000 1.118 25 T CB -0.505 68.482 68.868 0.198 0.000 0.889 25 T HN -0.096 nan 8.240 nan 0.000 0.506 26 V N 1.524 121.489 119.914 0.086 0.000 2.572 26 V HA 0.412 4.532 4.120 0.001 0.000 0.291 26 V C 1.457 177.513 176.094 -0.065 0.000 1.039 26 V CA 0.348 62.645 62.300 -0.004 0.000 1.055 26 V CB 1.171 32.997 31.823 0.006 0.000 0.969 26 V HN 0.445 nan 8.190 nan 0.000 0.482 27 G N 2.918 111.614 108.800 -0.174 0.000 2.833 27 G HA2 0.573 4.534 3.960 0.001 0.000 0.214 27 G HA3 0.573 4.534 3.960 0.001 0.000 0.214 27 G C 0.353 174.909 174.900 -0.573 0.000 1.075 27 G CA 0.526 45.456 45.100 -0.282 0.000 0.799 27 G HN 1.074 nan 8.290 nan 0.000 0.541 28 G N -0.804 107.537 108.800 -0.765 0.000 2.698 28 G HA2 0.475 4.436 3.960 0.001 0.000 0.293 28 G HA3 0.475 4.436 3.960 0.001 0.000 0.293 28 G C -1.944 172.727 174.900 -0.382 0.000 1.437 28 G CA -0.416 44.050 45.100 -1.055 0.000 0.852 28 G HN 0.334 nan 8.290 nan 0.000 0.499 29 V N 1.621 121.464 119.914 -0.118 0.000 2.384 29 V HA 0.470 4.591 4.120 0.001 0.000 0.287 29 V C 0.087 176.417 176.094 0.394 0.000 1.020 29 V CA -0.699 61.695 62.300 0.157 0.000 0.850 29 V CB 1.422 33.302 31.823 0.095 0.000 0.987 29 V HN 0.728 nan 8.190 nan 0.000 0.436 30 I N 6.100 126.916 120.570 0.409 0.000 2.342 30 I HA 0.444 4.615 4.170 0.001 0.000 0.291 30 I C -0.579 175.471 176.117 -0.113 0.000 1.010 30 I CA -0.238 61.161 61.300 0.164 0.000 1.308 30 I CB 0.679 38.671 38.000 -0.014 0.000 1.400 30 I HN 0.521 nan 8.210 nan 0.000 0.488 31 L N 7.788 128.909 121.223 -0.170 0.000 2.343 31 L HA 0.514 4.855 4.340 0.001 0.000 0.275 31 L C -0.821 175.784 176.870 -0.442 0.000 1.056 31 L CA -0.408 54.378 54.840 -0.090 0.000 0.804 31 L CB 1.238 43.438 42.059 0.235 0.000 1.203 31 L HN 0.529 nan 8.230 nan 0.000 0.440 32 F N -1.246 118.812 119.950 0.180 0.000 2.654 32 F HA 0.419 4.946 4.527 0.001 0.000 0.334 32 F C 1.336 177.259 175.800 0.205 0.000 1.078 32 F CA -0.520 57.545 58.000 0.109 0.000 0.986 32 F CB 1.330 40.368 39.000 0.064 0.000 1.362 32 F HN 0.495 nan 8.300 nan 0.000 0.498 33 G N 0.283 109.300 108.800 0.361 0.000 2.469 33 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 33 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 33 G C 1.473 176.597 174.900 0.373 0.000 1.136 33 G CA 1.079 46.375 45.100 0.328 0.000 0.759 33 G HN 0.663 nan 8.290 nan 0.000 0.562 34 R N 0.162 120.843 120.500 0.301 0.000 2.285 34 R HA 0.112 4.453 4.340 0.001 0.000 0.213 34 R C 1.368 177.831 176.300 0.271 0.000 1.068 34 R CA 1.387 57.627 56.100 0.233 0.000 1.004 34 R CB -0.495 29.865 30.300 0.099 0.000 0.873 34 R HN 0.363 nan 8.270 nan 0.000 0.467 35 N N -0.675 118.255 118.700 0.383 0.000 2.336 35 N HA -0.015 4.725 4.740 0.001 0.000 0.189 35 N C -1.005 174.811 175.510 0.509 0.000 1.113 35 N CA -0.001 53.294 53.050 0.408 0.000 0.858 35 N CB 0.323 39.011 38.487 0.335 0.000 0.970 35 N HN 0.216 nan 8.380 nan 0.000 0.471 36 Y N 0.381 120.905 120.300 0.374 0.000 2.328 36 Y HA 0.216 4.768 4.550 0.002 0.000 0.333 36 Y C 0.536 176.440 175.900 0.006 0.000 0.958 36 Y CA -0.629 57.529 58.100 0.096 0.000 1.167 36 Y CB 0.522 39.031 38.460 0.082 0.000 1.151 36 Y HN 0.030 nan 8.280 nan 0.000 0.470 37 H N 3.369 121.808 119.070 -1.051 0.000 2.373 37 H HA 0.190 4.747 4.556 0.002 0.000 0.290 37 H C -0.843 173.867 175.328 -1.031 0.000 0.989 37 H CA 1.311 56.718 56.048 -1.070 0.000 1.250 37 H CB 0.932 29.886 29.762 -1.347 0.000 1.477 37 H HN 0.818 nan 8.280 nan 0.000 0.551 38 D N -1.801 118.025 120.400 -0.957 0.000 2.639 38 D HA 0.103 4.744 4.640 0.001 0.000 0.271 38 D C 0.127 176.298 176.300 -0.216 0.000 1.254 38 D CA -0.688 52.991 54.000 -0.535 0.000 0.810 38 D CB 0.417 41.106 40.800 -0.185 0.000 1.351 38 D HN -0.105 nan 8.370 nan 0.000 0.427 39 N N -0.183 118.568 118.700 0.084 0.000 2.069 39 N HA -0.242 4.499 4.740 0.001 0.000 0.191 39 N C 1.465 177.087 175.510 0.187 0.000 1.031 39 N CA 1.362 54.557 53.050 0.242 0.000 0.852 39 N CB -0.099 38.556 38.487 0.281 0.000 1.018 39 N HN 0.602 nan 8.380 nan 0.000 0.423 40 Q N 1.118 120.976 119.800 0.096 0.000 2.084 40 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 40 Q C 2.232 178.247 176.000 0.025 0.000 0.978 40 Q CA 1.347 57.184 55.803 0.055 0.000 0.844 40 Q CB -0.007 28.750 28.738 0.031 0.000 0.898 40 Q HN 0.288 nan 8.270 nan 0.000 0.426 41 Q N 0.458 120.247 119.800 -0.019 0.000 2.124 41 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 41 Q C 2.067 178.061 176.000 -0.011 0.000 0.977 41 Q CA 1.348 57.124 55.803 -0.046 0.000 0.850 41 Q CB -0.304 28.351 28.738 -0.137 0.000 0.901 41 Q HN 0.475 nan 8.270 nan 0.000 0.429 42 L N 0.665 121.890 121.223 0.002 0.000 2.017 42 L HA -0.121 4.220 4.340 0.001 0.000 0.208 42 L C 2.448 179.352 176.870 0.057 0.000 1.073 42 L CA 1.492 56.352 54.840 0.033 0.000 0.745 42 L CB -0.782 41.312 42.059 0.060 0.000 0.894 42 L HN 0.258 nan 8.230 nan 0.000 0.432 43 L N -0.461 120.817 121.223 0.091 0.000 2.013 43 L HA -0.258 4.083 4.340 0.001 0.000 0.212 43 L C 2.662 179.548 176.870 0.027 0.000 1.073 43 L CA 1.501 56.374 54.840 0.054 0.000 0.753 43 L CB -0.868 41.212 42.059 0.034 0.000 0.890 43 L HN 0.426 nan 8.230 nan 0.000 0.432 44 A N -0.467 122.368 122.820 0.025 0.000 1.933 44 A HA -0.218 4.103 4.320 0.001 0.000 0.218 44 A C 2.173 179.773 177.584 0.026 0.000 1.175 44 A CA 1.678 53.726 52.037 0.019 0.000 0.628 44 A CB -0.657 18.352 19.000 0.015 0.000 0.814 44 A HN 0.342 nan 8.150 nan 0.000 0.444 45 L N 0.339 121.584 121.223 0.037 0.000 2.017 45 L HA -0.145 4.196 4.340 0.001 0.000 0.208 45 L C 1.791 178.687 176.870 0.044 0.000 1.073 45 L CA 2.281 57.151 54.840 0.050 0.000 0.745 45 L CB -0.727 41.375 42.059 0.072 0.000 0.894 45 L HN 0.315 nan 8.230 nan 0.000 0.432 46 N N -0.070 118.653 118.700 0.040 0.000 2.216 46 N HA -0.192 4.549 4.740 0.001 0.000 0.183 46 N C 1.790 177.311 175.510 0.017 0.000 1.017 46 N CA 1.272 54.342 53.050 0.034 0.000 0.861 46 N CB -0.273 38.236 38.487 0.036 0.000 0.986 46 N HN 0.445 nan 8.380 nan 0.000 0.428 47 K N 1.010 121.417 120.400 0.011 0.000 2.032 47 K HA -0.051 4.269 4.320 0.001 0.000 0.209 47 K C 1.877 178.480 176.600 0.006 0.000 1.048 47 K CA 1.345 57.633 56.287 0.002 0.000 0.927 47 K CB -0.078 32.422 32.500 -0.001 0.000 0.712 47 K HN 0.081 nan 8.250 nan 0.000 0.441 48 A N 1.345 124.173 122.820 0.013 0.000 1.902 48 A HA -0.131 4.190 4.320 0.001 0.000 0.217 48 A C 2.102 179.695 177.584 0.015 0.000 1.181 48 A CA 1.453 53.499 52.037 0.015 0.000 0.623 48 A CB -0.546 18.467 19.000 0.022 0.000 0.818 48 A HN 0.360 nan 8.150 nan 0.000 0.443 49 I N -0.760 119.822 120.570 0.020 0.000 2.163 49 I HA -0.304 3.867 4.170 0.001 0.000 0.243 49 I C 2.795 178.914 176.117 0.003 0.000 1.085 49 I CA 1.589 62.899 61.300 0.017 0.000 1.347 49 I CB -0.303 37.712 38.000 0.024 0.000 1.044 49 I HN 0.296 nan 8.210 nan 0.000 0.408 50 R N 0.395 120.895 120.500 -0.001 0.000 2.092 50 R HA -0.210 4.130 4.340 0.001 0.000 0.231 50 R C 2.316 178.610 176.300 -0.009 0.000 1.119 50 R CA 1.613 57.707 56.100 -0.010 0.000 0.970 50 R CB -0.327 29.965 30.300 -0.014 0.000 0.864 50 R HN 0.504 nan 8.270 nan 0.000 0.440 51 Q N 0.558 120.356 119.800 -0.004 0.000 2.083 51 Q HA -0.008 4.333 4.340 0.001 0.000 0.198 51 Q C 1.919 177.918 176.000 -0.002 0.000 0.969 51 Q CA 1.734 57.535 55.803 -0.003 0.000 0.838 51 Q CB -0.509 28.228 28.738 -0.001 0.000 0.900 51 Q HN 0.198 nan 8.270 nan 0.000 0.436 52 A N 1.273 124.094 122.820 0.002 0.000 1.902 52 A HA 0.078 4.399 4.320 0.001 0.000 0.217 52 A C 2.430 180.015 177.584 0.002 0.000 1.181 52 A CA 1.967 54.007 52.037 0.005 0.000 0.623 52 A CB -1.213 17.794 19.000 0.011 0.000 0.818 52 A HN 0.597 nan 8.150 nan 0.000 0.443 53 A N -1.776 121.043 122.820 -0.003 0.000 1.972 53 A HA 0.014 4.335 4.320 0.001 0.000 0.219 53 A C 1.557 179.135 177.584 -0.011 0.000 1.169 53 A CA 2.297 54.329 52.037 -0.008 0.000 0.635 53 A CB -0.258 18.730 19.000 -0.020 0.000 0.810 53 A HN 0.526 nan 8.150 nan 0.000 0.446 54 K N -2.114 118.280 120.400 -0.011 0.000 9.671 54 K HA -0.251 4.070 4.320 0.001 0.000 0.509 54 K C 0.706 177.296 176.600 -0.015 0.000 0.371 54 K CA 2.124 58.404 56.287 -0.012 0.000 1.956 54 K CB -1.219 31.275 32.500 -0.011 0.000 0.711 54 K HN 0.834 nan 8.250 nan 0.000 1.081 55 R N 2.589 123.078 120.500 -0.017 0.000 2.774 55 R HA 0.311 4.652 4.340 0.001 0.000 0.269 55 R C -2.430 173.854 176.300 -0.026 0.000 1.068 55 R CA -1.226 54.862 56.100 -0.020 0.000 1.180 55 R CB -0.372 29.915 30.300 -0.021 0.000 1.077 55 R HN -0.037 nan 8.270 nan 0.000 0.513 56 P HA 0.016 nan 4.420 nan 0.000 0.265 56 P C -0.680 176.590 177.300 -0.051 0.000 1.187 56 P CA 0.352 63.432 63.100 -0.033 0.000 0.766 56 P CB 0.415 32.099 31.700 -0.027 0.000 0.820 57 I N 2.057 122.588 120.570 -0.064 0.000 2.752 57 I HA 0.301 4.472 4.170 0.001 0.000 0.295 57 I C -1.249 174.793 176.117 -0.125 0.000 1.219 57 I CA -1.184 60.051 61.300 -0.108 0.000 1.030 57 I CB 1.553 39.495 38.000 -0.096 0.000 1.259 57 I HN 0.085 nan 8.210 nan 0.000 0.423 58 L N 7.022 128.109 121.223 -0.227 0.000 2.350 58 L HA 0.487 4.828 4.340 0.001 0.000 0.275 58 L C -0.662 176.111 176.870 -0.163 0.000 1.099 58 L CA -0.409 54.313 54.840 -0.196 0.000 0.808 58 L CB 1.196 43.084 42.059 -0.284 0.000 1.149 58 L HN 0.412 nan 8.230 nan 0.000 0.442 59 I N 1.873 122.457 120.570 0.022 0.000 2.418 59 I HA 0.550 4.720 4.170 0.001 0.000 0.287 59 I C 0.241 176.475 176.117 0.194 0.000 1.008 59 I CA -0.322 61.052 61.300 0.124 0.000 1.104 59 I CB 1.834 39.882 38.000 0.080 0.000 1.264 59 I HN 0.632 nan 8.210 nan 0.000 0.438 60 G N 4.236 113.226 108.800 0.316 0.000 2.569 60 G HA2 0.755 4.715 3.960 0.001 0.000 0.300 60 G HA3 0.755 4.715 3.960 0.001 0.000 0.300 60 G C -1.768 173.127 174.900 -0.008 0.000 1.269 60 G CA -0.727 44.382 45.100 0.015 0.000 0.959 60 G HN 0.414 nan 8.290 nan 0.000 0.478 61 V N -0.302 119.503 119.914 -0.182 0.000 3.077 61 V HA 0.400 4.521 4.120 0.001 0.000 0.299 61 V C -1.601 174.426 176.094 -0.112 0.000 1.276 61 V CA -0.954 61.221 62.300 -0.209 0.000 0.993 61 V CB 2.435 34.007 31.823 -0.418 0.000 1.076 61 V HN 0.720 nan 8.190 nan 0.000 0.434 62 D N 4.490 124.815 120.400 -0.125 0.000 2.435 62 D HA 0.235 4.876 4.640 0.001 0.000 0.230 62 D C -0.273 175.909 176.300 -0.195 0.000 1.215 62 D CA 0.464 54.420 54.000 -0.073 0.000 0.947 62 D CB 1.205 41.974 40.800 -0.052 0.000 1.048 62 D HN 0.525 nan 8.370 nan 0.000 0.512 63 Q N 1.607 121.307 119.800 -0.167 0.000 2.788 63 Q HA 0.142 4.483 4.340 0.001 0.000 0.261 63 Q C 0.262 176.246 176.000 -0.027 0.000 1.029 63 Q CA -0.224 55.473 55.803 -0.177 0.000 0.848 63 Q CB 0.566 29.160 28.738 -0.240 0.000 1.185 63 Q HN 0.237 nan 8.270 nan 0.000 0.482 64 E N 1.009 121.184 120.200 -0.043 0.000 2.216 64 E HA 0.325 4.676 4.350 0.001 0.000 0.192 64 E C 0.356 176.942 176.600 -0.023 0.000 0.973 64 E CA 0.415 56.796 56.400 -0.032 0.000 0.851 64 E CB 0.568 30.203 29.700 -0.108 0.000 0.804 64 E HN 0.694 nan 8.360 nan 0.000 0.477 65 G N -0.219 108.550 108.800 -0.051 0.000 2.570 65 G HA2 0.164 4.125 3.960 0.001 0.000 0.686 65 G HA3 0.164 4.125 3.960 0.001 0.000 0.686 65 G C 0.429 175.228 174.900 -0.167 0.000 1.257 65 G CA -0.719 44.338 45.100 -0.072 0.000 0.846 65 G HN 0.574 nan 8.290 nan 0.000 0.627 66 G N 0.385 109.066 108.800 -0.199 0.000 2.596 66 G HA2 -0.284 3.677 3.960 0.001 0.000 0.304 66 G HA3 -0.284 3.677 3.960 0.001 0.000 0.304 66 G C 1.267 176.063 174.900 -0.173 0.000 1.189 66 G CA 1.376 46.325 45.100 -0.252 0.000 0.986 66 G HN 1.556 nan 8.290 nan 0.000 0.548 67 R N -0.359 120.039 120.500 -0.170 0.000 2.237 67 R HA 0.222 4.562 4.340 0.001 0.000 0.219 67 R C 0.527 176.767 176.300 -0.101 0.000 1.080 67 R CA 1.124 57.152 56.100 -0.120 0.000 0.995 67 R CB -0.003 30.229 30.300 -0.113 0.000 0.875 67 R HN 0.259 nan 8.270 nan 0.000 0.462 68 V N 1.337 121.183 119.914 -0.114 0.000 2.276 68 V HA 0.213 4.334 4.120 0.001 0.000 0.268 68 V C -0.759 175.260 176.094 -0.125 0.000 1.032 68 V CA -0.541 61.698 62.300 -0.102 0.000 0.810 68 V CB 1.090 32.862 31.823 -0.085 0.000 1.060 68 V HN 0.116 nan 8.190 nan 0.000 0.446 69 Q N 3.496 123.212 119.800 -0.141 0.000 2.483 69 Q HA 0.388 4.729 4.340 0.001 0.000 0.245 69 Q C 0.480 176.331 176.000 -0.248 0.000 0.902 69 Q CA -0.701 54.983 55.803 -0.198 0.000 0.767 69 Q CB 1.238 29.891 28.738 -0.142 0.000 1.341 69 Q HN 0.499 nan 8.270 nan 0.000 0.453 70 R N 2.035 122.287 120.500 -0.413 0.000 2.115 70 R HA 0.060 4.401 4.340 0.001 0.000 0.230 70 R C -0.048 176.066 176.300 -0.311 0.000 1.111 70 R CA 1.056 56.925 56.100 -0.385 0.000 0.976 70 R CB -0.011 29.915 30.300 -0.623 0.000 0.870 70 R HN 0.450 nan 8.270 nan 0.000 0.445 71 F N 0.317 119.897 119.950 -0.616 0.000 2.347 71 F HA 0.434 4.961 4.527 0.001 0.000 0.366 71 F C 1.351 176.658 175.800 -0.822 0.000 1.107 71 F CA -0.897 56.384 58.000 -1.199 0.000 1.058 71 F CB 1.506 39.221 39.000 -2.141 0.000 1.236 71 F HN -0.250 nan 8.300 nan 0.000 0.456 72 R N 0.904 121.298 120.500 -0.178 0.000 2.191 72 R HA 0.096 4.437 4.340 0.001 0.000 0.187 72 R C -0.058 176.366 176.300 0.207 0.000 1.078 72 R CA -0.257 55.859 56.100 0.028 0.000 1.139 72 R CB 0.219 30.545 30.300 0.044 0.000 1.120 72 R HN 0.535 nan 8.270 nan 0.000 0.536 73 E N 1.079 121.441 120.200 0.269 0.000 2.406 73 E HA 0.073 4.424 4.350 0.001 0.000 0.258 73 E C 0.323 177.158 176.600 0.393 0.000 1.043 73 E CA 0.776 57.338 56.400 0.270 0.000 0.929 73 E CB 0.548 30.348 29.700 0.166 0.000 0.969 73 E HN 0.626 nan 8.360 nan 0.000 0.462 74 G N 3.099 112.092 108.800 0.322 0.000 2.175 74 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 74 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 74 G C -0.184 174.921 174.900 0.343 0.000 0.982 74 G CA -0.341 44.956 45.100 0.327 0.000 0.641 74 G HN 0.429 nan 8.290 nan 0.000 0.527 75 F N 1.367 121.418 119.950 0.168 0.000 2.523 75 F HA 0.717 5.245 4.527 0.001 0.000 0.329 75 F C 0.995 176.920 175.800 0.209 0.000 1.061 75 F CA -0.606 57.484 58.000 0.150 0.000 0.967 75 F CB 1.887 40.887 39.000 -0.001 0.000 1.218 75 F HN -0.014 nan 8.300 nan 0.000 0.480 76 S N 1.391 117.340 115.700 0.416 0.000 2.533 76 S HA 0.206 4.677 4.470 0.001 0.000 0.282 76 S C -0.043 174.694 174.600 0.228 0.000 1.304 76 S CA -0.386 57.985 58.200 0.285 0.000 1.063 76 S CB 0.304 63.642 63.200 0.231 0.000 0.881 76 S HN 0.412 nan 8.310 nan 0.000 0.493 77 R N 2.695 123.288 120.500 0.154 0.000 2.442 77 R HA 0.219 4.560 4.340 0.001 0.000 0.291 77 R C -0.538 175.818 176.300 0.094 0.000 1.069 77 R CA 0.054 56.216 56.100 0.104 0.000 1.022 77 R CB -0.049 30.294 30.300 0.071 0.000 0.976 77 R HN 0.411 nan 8.270 nan 0.000 0.443 78 I N 7.486 128.102 120.570 0.077 0.000 2.392 78 I HA 0.382 4.553 4.170 0.001 0.000 0.295 78 I C -1.987 174.120 176.117 -0.016 0.000 0.985 78 I CA -2.979 58.379 61.300 0.097 0.000 1.221 78 I CB 1.278 39.373 38.000 0.159 0.000 1.366 78 I HN 0.569 nan 8.210 nan 0.000 0.467 79 P HA 0.282 nan 4.420 nan 0.000 0.274 79 P C -2.723 174.276 177.300 -0.502 0.000 1.246 79 P CA -1.712 61.189 63.100 -0.331 0.000 0.795 79 P CB -0.479 31.016 31.700 -0.341 0.000 1.006 80 P HA -0.041 nan 4.420 nan 0.000 0.265 80 P C 0.763 177.628 177.300 -0.725 0.000 1.187 80 P CA 0.477 63.150 63.100 -0.711 0.000 0.766 80 P CB 0.021 31.199 31.700 -0.869 0.000 0.820 81 A N 3.274 125.707 122.820 -0.646 0.000 1.978 81 A HA -0.266 4.055 4.320 0.001 0.000 0.220 81 A C 2.163 179.381 177.584 -0.611 0.000 1.170 81 A CA 1.691 53.207 52.037 -0.868 0.000 0.636 81 A CB -1.218 16.900 19.000 -1.470 0.000 0.810 81 A HN 0.679 nan 8.150 nan 0.000 0.448 82 Q N -1.637 117.918 119.800 -0.409 0.000 2.181 82 Q HA -0.243 4.098 4.340 0.001 0.000 0.205 82 Q C 1.629 177.539 176.000 -0.151 0.000 0.980 82 Q CA 1.893 57.579 55.803 -0.196 0.000 0.862 82 Q CB -0.269 28.288 28.738 -0.301 0.000 0.905 82 Q HN 0.724 nan 8.270 nan 0.000 0.429 83 Y N -0.382 119.624 120.300 -0.489 0.000 2.242 83 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 83 Y C 1.842 177.546 175.900 -0.327 0.000 1.137 83 Y CA 0.716 58.537 58.100 -0.465 0.000 1.181 83 Y CB -0.982 37.268 38.460 -0.350 0.000 0.989 83 Y HN 0.254 nan 8.280 nan 0.000 0.527 84 Y N -0.600 119.770 120.300 0.117 0.000 2.114 84 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 84 Y C 2.602 178.495 175.900 -0.012 0.000 1.165 84 Y CA 1.104 59.289 58.100 0.142 0.000 1.148 84 Y CB -0.837 37.794 38.460 0.285 0.000 0.972 84 Y HN 0.045 nan 8.280 nan 0.000 0.504 85 A N 0.249 122.965 122.820 -0.174 0.000 2.172 85 A HA -0.124 4.197 4.320 0.001 0.000 0.216 85 A C 2.046 179.545 177.584 -0.143 0.000 1.154 85 A CA 1.025 52.814 52.037 -0.414 0.000 0.701 85 A CB -0.500 18.126 19.000 -0.623 0.000 0.789 85 A HN 0.459 nan 8.150 nan 0.000 0.465 86 R N -0.415 119.956 120.500 -0.215 0.000 2.200 86 R HA 0.242 4.582 4.340 0.001 0.000 0.208 86 R C 0.960 177.261 176.300 0.002 0.000 1.033 86 R CA 0.447 56.341 56.100 -0.343 0.000 1.000 86 R CB -0.166 29.469 30.300 -1.109 0.000 0.906 86 R HN 0.443 nan 8.270 nan 0.000 0.462 87 A N 1.570 124.487 122.820 0.161 0.000 2.304 87 A HA 0.062 4.383 4.320 0.001 0.000 0.271 87 A C 1.083 178.780 177.584 0.188 0.000 1.091 87 A CA -0.462 51.740 52.037 0.276 0.000 0.812 87 A CB 0.496 19.672 19.000 0.294 0.000 1.056 87 A HN 0.406 nan 8.150 nan 0.000 0.489 88 E N 0.401 120.694 120.200 0.155 0.000 2.150 88 E HA -0.209 4.142 4.350 0.001 0.000 0.193 88 E C 0.449 177.120 176.600 0.117 0.000 0.985 88 E CA 1.419 57.888 56.400 0.115 0.000 0.814 88 E CB -0.432 29.317 29.700 0.082 0.000 0.752 88 E HN 0.817 nan 8.360 nan 0.000 0.466 89 N N -0.113 118.665 118.700 0.130 0.000 2.806 89 N HA 0.243 4.984 4.740 0.001 0.000 0.315 89 N C 0.981 176.597 175.510 0.176 0.000 1.738 89 N CA -0.199 52.924 53.050 0.122 0.000 0.993 89 N CB 1.319 39.856 38.487 0.083 0.000 1.324 89 N HN 0.110 nan 8.380 nan 0.000 0.493 90 G N 0.246 109.194 108.800 0.248 0.000 2.402 90 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 90 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 90 G C 1.254 176.386 174.900 0.387 0.000 1.162 90 G CA 0.664 45.996 45.100 0.387 0.000 0.777 90 G HN 0.274 nan 8.290 nan 0.000 0.539 91 V N 0.682 120.709 119.914 0.190 0.000 2.358 91 V HA -0.158 3.962 4.120 0.001 0.000 0.246 91 V C 2.575 178.680 176.094 0.017 0.000 1.047 91 V CA 2.221 64.519 62.300 -0.004 0.000 1.035 91 V CB -0.303 31.435 31.823 -0.142 0.000 0.658 91 V HN 0.597 nan 8.190 nan 0.000 0.452 92 E N 0.141 120.364 120.200 0.037 0.000 2.058 92 E HA -0.223 4.128 4.350 0.001 0.000 0.194 92 E C 2.224 178.841 176.600 0.029 0.000 0.997 92 E CA 1.507 57.917 56.400 0.017 0.000 0.801 92 E CB -0.137 29.576 29.700 0.021 0.000 0.746 92 E HN 0.563 nan 8.360 nan 0.000 0.450 93 L N 0.275 121.557 121.223 0.098 0.000 2.093 93 L HA -0.094 4.247 4.340 0.001 0.000 0.208 93 L C 2.693 179.556 176.870 -0.013 0.000 1.085 93 L CA 0.792 55.717 54.840 0.141 0.000 0.755 93 L CB -0.471 41.768 42.059 0.300 0.000 0.904 93 L HN 0.232 nan 8.230 nan 0.000 0.435 94 A N 0.030 122.746 122.820 -0.174 0.000 1.940 94 A HA -0.281 4.039 4.320 0.001 0.000 0.219 94 A C 2.252 179.673 177.584 -0.271 0.000 1.176 94 A CA 2.027 53.674 52.037 -0.649 0.000 0.631 94 A CB -0.495 18.389 19.000 -0.192 0.000 0.814 94 A HN 0.487 nan 8.150 nan 0.000 0.446 95 E N -0.450 119.677 120.200 -0.123 0.000 2.106 95 E HA -0.228 4.123 4.350 0.001 0.000 0.192 95 E C 2.148 178.719 176.600 -0.050 0.000 0.984 95 E CA 1.198 57.547 56.400 -0.085 0.000 0.806 95 E CB -0.144 29.519 29.700 -0.062 0.000 0.750 95 E HN 0.772 nan 8.360 nan 0.000 0.458 96 Q N -0.418 119.364 119.800 -0.029 0.000 2.084 96 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 96 Q C 2.231 178.299 176.000 0.114 0.000 0.978 96 Q CA 1.248 57.078 55.803 0.044 0.000 0.844 96 Q CB -0.206 28.551 28.738 0.032 0.000 0.898 96 Q HN 0.396 nan 8.270 nan 0.000 0.426 97 G N 0.440 109.282 108.800 0.071 0.000 2.421 97 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 97 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 97 G C 1.345 176.199 174.900 -0.076 0.000 1.171 97 G CA 0.829 46.047 45.100 0.196 0.000 0.775 97 G HN 0.475 nan 8.290 nan 0.000 0.543 98 G N -0.293 108.139 108.800 -0.613 0.000 2.404 98 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 98 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 98 G C 1.581 176.223 174.900 -0.430 0.000 1.174 98 G CA 0.880 45.157 45.100 -1.371 0.000 0.780 98 G HN 0.464 nan 8.290 nan 0.000 0.537 99 W N 0.827 121.948 121.300 -0.299 0.000 2.333 99 W HA -0.069 4.597 4.660 0.010 0.000 0.316 99 W C 2.291 178.806 176.519 -0.006 0.000 1.215 99 W CA 1.535 58.815 57.345 -0.109 0.000 1.278 99 W CB -0.406 29.017 29.460 -0.062 0.000 1.154 99 W HN 0.160 nan 8.180 nan 0.000 0.486 100 L N 0.819 122.229 121.223 0.312 0.000 2.017 100 L HA -0.246 4.095 4.340 0.001 0.000 0.208 100 L C 2.555 179.485 176.870 0.100 0.000 1.073 100 L CA 2.534 57.508 54.840 0.224 0.000 0.745 100 L CB -1.197 41.026 42.059 0.272 0.000 0.894 100 L HN 0.172 nan 8.230 nan 0.000 0.432 101 M N -0.439 119.211 119.600 0.082 0.000 2.065 101 M HA -0.224 4.257 4.480 0.001 0.000 0.259 101 M C 2.254 178.581 176.300 0.046 0.000 1.069 101 M CA 2.476 57.838 55.300 0.103 0.000 1.110 101 M CB -0.967 31.712 32.600 0.133 0.000 1.328 101 M HN 0.398 nan 8.290 nan 0.000 0.405 102 A N -0.039 122.747 122.820 -0.057 0.000 1.902 102 A HA 0.011 4.332 4.320 0.001 0.000 0.217 102 A C 2.395 179.931 177.584 -0.079 0.000 1.181 102 A CA 2.377 54.370 52.037 -0.074 0.000 0.623 102 A CB -1.243 17.684 19.000 -0.121 0.000 0.818 102 A HN 0.674 nan 8.150 nan 0.000 0.443 103 A N -0.091 122.611 122.820 -0.198 0.000 1.877 103 A HA -0.201 4.120 4.320 0.001 0.000 0.216 103 A C 1.935 179.581 177.584 0.104 0.000 1.186 103 A CA 1.692 53.658 52.037 -0.117 0.000 0.620 103 A CB -0.599 17.988 19.000 -0.689 0.000 0.822 103 A HN 0.634 nan 8.150 nan 0.000 0.443 104 E N -0.254 120.008 120.200 0.103 0.000 2.153 104 E HA -0.126 4.225 4.350 0.001 0.000 0.194 104 E C 1.989 178.701 176.600 0.187 0.000 0.988 104 E CA 0.933 57.383 56.400 0.082 0.000 0.811 104 E CB -0.278 29.476 29.700 0.090 0.000 0.746 104 E HN 0.629 nan 8.360 nan 0.000 0.466 105 L N 0.640 121.993 121.223 0.217 0.000 2.017 105 L HA -0.191 4.150 4.340 0.001 0.000 0.208 105 L C 2.511 179.423 176.870 0.071 0.000 1.073 105 L CA 0.988 55.959 54.840 0.219 0.000 0.745 105 L CB -0.390 41.746 42.059 0.127 0.000 0.894 105 L HN 0.148 nan 8.230 nan 0.000 0.432 106 I N 0.178 120.703 120.570 -0.074 0.000 2.194 106 I HA -0.330 3.840 4.170 0.001 0.000 0.246 106 I C 2.733 178.586 176.117 -0.440 0.000 1.093 106 I CA 1.324 62.444 61.300 -0.301 0.000 1.355 106 I CB -0.454 37.256 38.000 -0.483 0.000 1.046 106 I HN 0.225 nan 8.210 nan 0.000 0.413 107 A N -0.337 122.269 122.820 -0.357 0.000 2.076 107 A HA -0.227 4.093 4.320 0.001 0.000 0.220 107 A C 1.543 178.838 177.584 -0.482 0.000 1.160 107 A CA 1.666 53.495 52.037 -0.347 0.000 0.653 107 A CB -0.905 18.011 19.000 -0.140 0.000 0.801 107 A HN 0.562 nan 8.150 nan 0.000 0.455 108 H N -2.009 116.962 119.070 -0.166 0.000 2.505 108 H HA 0.284 4.841 4.556 0.001 0.000 0.286 108 H C -0.142 175.152 175.328 -0.056 0.000 1.072 108 H CA 0.259 56.255 56.048 -0.088 0.000 1.141 108 H CB 0.393 30.152 29.762 -0.006 0.000 1.550 108 H HN 0.430 nan 8.280 nan 0.000 0.547 109 D N 0.060 120.432 120.400 -0.047 0.000 2.873 109 D HA -0.156 4.485 4.640 0.001 0.000 0.228 109 D C -1.044 175.256 176.300 -0.001 0.000 1.122 109 D CA 0.289 54.258 54.000 -0.053 0.000 0.758 109 D CB -1.256 39.519 40.800 -0.042 0.000 1.094 109 D HN 0.147 nan 8.370 nan 0.000 0.434 110 V N 0.800 120.727 119.914 0.021 0.000 2.483 110 V HA 0.293 4.414 4.120 0.001 0.000 0.295 110 V C 1.326 177.421 176.094 0.001 0.000 1.035 110 V CA -0.538 61.793 62.300 0.051 0.000 0.896 110 V CB 1.868 33.767 31.823 0.128 0.000 0.986 110 V HN 0.068 nan 8.190 nan 0.000 0.447 111 D N 2.768 123.172 120.400 0.007 0.000 2.123 111 D HA 0.048 4.689 4.640 0.001 0.000 0.200 111 D C 0.140 176.425 176.300 -0.024 0.000 0.976 111 D CA 1.392 55.389 54.000 -0.005 0.000 0.831 111 D CB 0.530 41.347 40.800 0.029 0.000 0.974 111 D HN 0.450 nan 8.370 nan 0.000 0.469 112 L N -3.201 117.987 121.223 -0.059 0.000 2.582 112 L HA 0.484 4.824 4.340 0.001 0.000 0.257 112 L C -0.906 175.800 176.870 -0.274 0.000 0.974 112 L CA -0.922 53.833 54.840 -0.142 0.000 0.851 112 L CB 2.197 44.167 42.059 -0.148 0.000 1.424 112 L HN -0.350 nan 8.230 nan 0.000 0.412 113 S N 0.849 116.407 115.700 -0.237 0.000 2.475 113 S HA 0.713 5.184 4.470 0.001 0.000 0.298 113 S C -0.639 173.788 174.600 -0.288 0.000 1.119 113 S CA -0.443 57.608 58.200 -0.248 0.000 1.085 113 S CB 0.277 63.439 63.200 -0.064 0.000 1.028 113 S HN 0.474 nan 8.310 nan 0.000 0.489 114 F N 4.107 123.979 119.950 -0.131 0.000 2.685 114 F HA 0.470 4.998 4.527 0.001 0.000 0.349 114 F C 0.898 176.659 175.800 -0.065 0.000 1.294 114 F CA 0.148 58.062 58.000 -0.143 0.000 1.201 114 F CB -0.273 38.561 39.000 -0.277 0.000 1.615 114 F HN 0.659 nan 8.300 nan 0.000 0.674 115 A N 3.311 126.199 122.820 0.112 0.000 2.604 115 A HA 0.787 5.108 4.320 0.001 0.000 0.295 115 A C -3.022 174.662 177.584 0.167 0.000 1.067 115 A CA -1.534 50.575 52.037 0.120 0.000 0.683 115 A CB 1.945 21.041 19.000 0.160 0.000 1.281 115 A HN 0.119 nan 8.150 nan 0.000 0.407 116 P HA 0.498 nan 4.420 nan 0.000 0.287 116 P C -0.569 176.759 177.300 0.046 0.000 1.279 116 P CA -0.467 62.686 63.100 0.087 0.000 0.867 116 P CB 1.425 33.186 31.700 0.101 0.000 1.127 117 V N 3.256 123.199 119.914 0.048 0.000 2.479 117 V HA 0.002 4.123 4.120 0.001 0.000 0.281 117 V C 1.517 177.671 176.094 0.100 0.000 1.031 117 V CA 0.602 62.917 62.300 0.025 0.000 1.038 117 V CB -0.264 31.566 31.823 0.012 0.000 0.981 117 V HN 0.433 nan 8.190 nan 0.000 0.478 118 L N 3.096 124.295 121.223 -0.039 0.000 2.808 118 L HA 0.296 4.637 4.340 0.001 0.000 0.246 118 L C 0.399 177.140 176.870 -0.215 0.000 1.153 118 L CA -0.232 54.452 54.840 -0.259 0.000 0.956 118 L CB 0.210 41.812 42.059 -0.761 0.000 1.270 118 L HN 0.598 nan 8.230 nan 0.000 0.528 119 D N 1.544 121.977 120.400 0.054 0.000 2.400 119 D HA 0.108 4.749 4.640 0.001 0.000 0.238 119 D C -0.150 176.179 176.300 0.048 0.000 1.157 119 D CA 0.545 54.628 54.000 0.137 0.000 0.889 119 D CB 1.515 42.452 40.800 0.227 0.000 1.199 119 D HN 0.000 nan 8.370 nan 0.000 0.436 120 M N 0.874 120.487 119.600 0.022 0.000 2.243 120 M HA 0.458 4.939 4.480 0.001 0.000 0.324 120 M C -0.234 175.987 176.300 -0.131 0.000 1.031 120 M CA 0.111 55.373 55.300 -0.063 0.000 0.949 120 M CB 1.223 33.791 32.600 -0.054 0.000 1.615 120 M HN 0.588 nan 8.290 nan 0.000 0.430 121 G N 3.269 111.874 108.800 -0.325 0.000 2.619 121 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 121 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 121 G C -0.794 173.872 174.900 -0.389 0.000 1.256 121 G CA -0.636 44.175 45.100 -0.481 0.000 0.826 121 G HN 0.788 nan 8.290 nan 0.000 0.619 122 F N 0.477 120.422 119.950 -0.009 0.000 2.682 122 F HA 0.435 4.962 4.527 0.000 0.000 0.308 122 F C 2.374 178.162 175.800 -0.021 0.000 1.093 122 F CA 0.469 58.455 58.000 -0.022 0.000 1.244 122 F CB 0.693 39.674 39.000 -0.032 0.000 1.052 122 F HN 0.667 nan 8.300 nan 0.000 0.573 123 A N -0.553 122.325 122.820 0.097 0.000 2.119 123 A HA -0.067 4.254 4.320 0.001 0.000 0.216 123 A C 1.003 178.605 177.584 0.031 0.000 1.152 123 A CA 0.295 52.365 52.037 0.056 0.000 0.708 123 A CB -0.822 18.189 19.000 0.017 0.000 0.805 123 A HN 0.419 nan 8.150 nan 0.000 0.460 124 C N 2.766 122.087 119.300 0.036 0.000 2.442 124 C HA 0.363 4.824 4.460 0.001 0.000 0.362 124 C C 2.115 177.117 174.990 0.020 0.000 1.242 124 C CA -0.578 58.455 59.018 0.027 0.000 1.741 124 C CB -0.340 27.444 27.740 0.074 0.000 2.378 124 C HN 0.631 nan 8.230 nan 0.000 0.549 125 K N 5.632 126.032 120.400 0.000 0.000 2.107 125 K HA -0.219 4.102 4.320 0.001 0.000 0.211 125 K C 1.736 178.316 176.600 -0.034 0.000 1.049 125 K CA 2.473 58.753 56.287 -0.013 0.000 0.927 125 K CB -1.488 31.001 32.500 -0.019 0.000 0.714 125 K HN 0.798 nan 8.250 nan 0.000 0.452 126 A N 1.061 123.850 122.820 -0.051 0.000 2.015 126 A HA -0.014 4.306 4.320 0.001 0.000 0.219 126 A C 2.182 179.680 177.584 -0.143 0.000 1.163 126 A CA 1.310 53.279 52.037 -0.114 0.000 0.646 126 A CB -0.166 18.730 19.000 -0.173 0.000 0.806 126 A HN 0.313 nan 8.150 nan 0.000 0.448 127 I N -2.007 118.507 120.570 -0.094 0.000 3.025 127 I HA 0.232 4.402 4.170 0.001 0.000 0.236 127 I C 2.075 178.191 176.117 -0.002 0.000 1.063 127 I CA 1.425 62.693 61.300 -0.054 0.000 1.476 127 I CB -2.201 35.800 38.000 0.001 0.000 1.331 127 I HN 0.425 nan 8.210 nan 0.000 0.457 128 G N 3.012 111.847 108.800 0.058 0.000 2.622 128 G HA2 -0.410 3.551 3.960 0.001 0.000 0.307 128 G HA3 -0.410 3.551 3.960 0.001 0.000 0.307 128 G C 0.568 175.517 174.900 0.081 0.000 1.226 128 G CA 0.845 45.989 45.100 0.074 0.000 0.997 128 G HN 0.564 nan 8.290 nan 0.000 0.551 129 N N 1.444 120.087 118.700 -0.095 0.000 2.515 129 N HA 0.051 4.792 4.740 0.001 0.000 0.191 129 N C 1.736 177.128 175.510 -0.197 0.000 1.182 129 N CA 1.286 54.206 53.050 -0.216 0.000 0.879 129 N CB -0.246 38.075 38.487 -0.275 0.000 0.984 129 N HN 0.739 nan 8.380 nan 0.000 0.453 130 R N -0.363 120.061 120.500 -0.127 0.000 2.235 130 R HA 0.167 4.507 4.340 0.001 0.000 0.213 130 R C 0.510 176.718 176.300 -0.154 0.000 1.059 130 R CA 0.725 56.725 56.100 -0.166 0.000 0.997 130 R CB -0.047 30.196 30.300 -0.094 0.000 0.884 130 R HN 0.268 nan 8.270 nan 0.000 0.462 131 A N 0.202 123.031 122.820 0.016 0.000 2.340 131 A HA 0.223 4.543 4.320 0.001 0.000 0.268 131 A C 0.192 177.842 177.584 0.110 0.000 1.100 131 A CA -0.410 51.690 52.037 0.104 0.000 0.803 131 A CB 0.138 19.242 19.000 0.173 0.000 1.043 131 A HN 0.192 nan 8.150 nan 0.000 0.488 132 F N 1.320 121.324 119.950 0.090 0.000 2.661 132 F HA 0.302 4.828 4.527 -0.001 0.000 0.298 132 F C 1.587 177.460 175.800 0.123 0.000 1.137 132 F CA 1.506 59.567 58.000 0.102 0.000 1.454 132 F CB 0.178 39.233 39.000 0.092 0.000 1.103 132 F HN 0.823 nan 8.300 nan 0.000 0.577 133 G N -0.273 108.688 108.800 0.268 0.000 2.322 133 G HA2 0.286 4.247 3.960 0.001 0.000 0.295 133 G HA3 0.286 4.247 3.960 0.001 0.000 0.295 133 G C -0.643 174.087 174.900 -0.284 0.000 1.369 133 G CA -0.363 44.802 45.100 0.108 0.000 0.821 133 G HN 0.161 nan 8.290 nan 0.000 0.536 134 E N -1.189 118.802 120.200 -0.349 0.000 2.660 134 E HA 0.326 4.677 4.350 0.001 0.000 0.216 134 E C -0.293 176.189 176.600 -0.196 0.000 0.986 134 E CA 0.045 56.172 56.400 -0.455 0.000 1.037 134 E CB 0.442 29.742 29.700 -0.666 0.000 1.041 134 E HN 0.536 nan 8.360 nan 0.000 0.480 135 D N -1.419 118.920 120.400 -0.101 0.000 2.559 135 D HA 0.203 4.844 4.640 0.001 0.000 0.250 135 D C 0.730 177.014 176.300 -0.027 0.000 1.135 135 D CA -0.937 53.032 54.000 -0.051 0.000 0.955 135 D CB 1.489 42.275 40.800 -0.024 0.000 1.442 135 D HN -0.206 nan 8.370 nan 0.000 0.471 136 V N -0.180 119.723 119.914 -0.019 0.000 2.295 136 V HA -0.226 3.895 4.120 0.001 0.000 0.246 136 V C 2.288 178.377 176.094 -0.008 0.000 1.049 136 V CA 1.870 64.159 62.300 -0.018 0.000 1.024 136 V CB -0.673 31.142 31.823 -0.012 0.000 0.648 136 V HN 0.590 nan 8.190 nan 0.000 0.447 137 Q N -0.041 119.763 119.800 0.006 0.000 2.079 137 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 137 Q C 2.323 178.352 176.000 0.048 0.000 0.974 137 Q CA 2.321 58.132 55.803 0.013 0.000 0.840 137 Q CB -0.826 27.922 28.738 0.015 0.000 0.898 137 Q HN 0.679 nan 8.270 nan 0.000 0.430 138 T N -0.378 114.230 114.554 0.091 0.000 2.708 138 T HA -0.112 4.239 4.350 0.001 0.000 0.266 138 T C 1.822 176.677 174.700 0.258 0.000 1.037 138 T CA 1.442 63.669 62.100 0.212 0.000 1.146 138 T CB -0.383 68.579 68.868 0.156 0.000 0.865 138 T HN 0.066 nan 8.240 nan 0.000 0.435 139 V N 1.442 121.426 119.914 0.117 0.000 2.295 139 V HA -0.117 4.004 4.120 0.001 0.000 0.246 139 V C 2.515 178.586 176.094 -0.037 0.000 1.049 139 V CA 1.476 63.820 62.300 0.074 0.000 1.024 139 V CB -0.684 31.143 31.823 0.005 0.000 0.648 139 V HN 0.421 nan 8.190 nan 0.000 0.447 140 L N -0.533 120.658 121.223 -0.053 0.000 2.046 140 L HA -0.219 4.122 4.340 0.001 0.000 0.208 140 L C 2.622 179.417 176.870 -0.124 0.000 1.077 140 L CA 1.836 56.615 54.840 -0.101 0.000 0.747 140 L CB -0.554 41.462 42.059 -0.073 0.000 0.896 140 L HN 0.292 nan 8.230 nan 0.000 0.432 141 K N -0.643 119.695 120.400 -0.105 0.000 2.032 141 K HA -0.216 4.105 4.320 0.001 0.000 0.209 141 K C 2.040 178.439 176.600 -0.335 0.000 1.048 141 K CA 1.866 58.014 56.287 -0.231 0.000 0.927 141 K CB -0.039 32.272 32.500 -0.315 0.000 0.712 141 K HN 0.385 nan 8.250 nan 0.000 0.441 142 H N -1.154 117.863 119.070 -0.088 0.000 2.415 142 H HA -0.001 4.554 4.556 -0.001 0.000 0.297 142 H C 2.306 177.346 175.328 -0.479 0.000 1.048 142 H CA 1.361 57.351 56.048 -0.096 0.000 1.365 142 H CB 0.105 29.983 29.762 0.193 0.000 1.421 142 H HN 0.257 nan 8.280 nan 0.000 0.533 143 S N -0.152 115.121 115.700 -0.712 0.000 2.383 143 S HA -0.156 4.314 4.470 0.001 0.000 0.227 143 S C 2.140 176.528 174.600 -0.353 0.000 1.026 143 S CA 1.217 58.850 58.200 -0.945 0.000 0.981 143 S CB -0.424 62.306 63.200 -0.783 0.000 0.818 143 S HN 0.260 nan 8.310 nan 0.000 0.472 144 S N 2.586 118.148 115.700 -0.231 0.000 2.370 144 S HA 0.021 4.492 4.470 0.001 0.000 0.226 144 S C 2.333 176.883 174.600 -0.083 0.000 1.033 144 S CA 1.155 59.281 58.200 -0.123 0.000 1.011 144 S CB -0.927 62.208 63.200 -0.108 0.000 0.852 144 S HN 0.812 nan 8.310 nan 0.000 0.457 145 A N 0.935 123.694 122.820 -0.101 0.000 1.877 145 A HA -0.065 4.256 4.320 0.001 0.000 0.216 145 A C 1.911 179.487 177.584 -0.013 0.000 1.186 145 A CA 1.394 53.394 52.037 -0.063 0.000 0.620 145 A CB -0.919 18.035 19.000 -0.077 0.000 0.822 145 A HN 0.484 nan 8.150 nan 0.000 0.443 146 F N 0.411 120.268 119.950 -0.156 0.000 2.102 146 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 146 F C 1.984 177.776 175.800 -0.015 0.000 1.105 146 F CA 1.759 59.719 58.000 -0.067 0.000 1.239 146 F CB -0.200 38.803 39.000 0.006 0.000 0.991 146 F HN 0.146 nan 8.300 nan 0.000 0.474 147 L N -0.041 121.277 121.223 0.158 0.000 2.012 147 L HA -0.261 4.080 4.340 0.001 0.000 0.210 147 L C 2.636 179.525 176.870 0.032 0.000 1.073 147 L CA 1.535 56.431 54.840 0.094 0.000 0.748 147 L CB -0.662 41.430 42.059 0.055 0.000 0.891 147 L HN 0.046 nan 8.230 nan 0.000 0.431 148 R N -0.311 120.195 120.500 0.011 0.000 2.105 148 R HA -0.146 4.194 4.340 0.001 0.000 0.239 148 R C 2.323 178.645 176.300 0.036 0.000 1.135 148 R CA 1.343 57.452 56.100 0.014 0.000 0.967 148 R CB -0.787 29.511 30.300 -0.004 0.000 0.861 148 R HN 0.489 nan 8.270 nan 0.000 0.442 149 G N 0.978 109.783 108.800 0.008 0.000 2.404 149 G HA2 -0.253 3.708 3.960 0.001 0.000 0.215 149 G HA3 -0.253 3.708 3.960 0.001 0.000 0.215 149 G C 1.466 176.406 174.900 0.065 0.000 1.174 149 G CA 0.625 45.775 45.100 0.082 0.000 0.780 149 G HN 0.145 nan 8.290 nan 0.000 0.537 150 M N 0.205 119.765 119.600 -0.067 0.000 2.080 150 M HA -0.064 4.417 4.480 0.001 0.000 0.260 150 M C 2.524 178.836 176.300 0.019 0.000 1.068 150 M CA 1.768 57.040 55.300 -0.046 0.000 1.109 150 M CB -0.324 32.265 32.600 -0.018 0.000 1.342 150 M HN 0.170 nan 8.290 nan 0.000 0.405 151 K N 0.664 121.090 120.400 0.043 0.000 2.032 151 K HA -0.171 4.150 4.320 0.001 0.000 0.209 151 K C 1.993 178.641 176.600 0.081 0.000 1.048 151 K CA 1.610 57.931 56.287 0.056 0.000 0.927 151 K CB -0.169 32.362 32.500 0.051 0.000 0.712 151 K HN 0.310 nan 8.250 nan 0.000 0.441 152 A N 0.748 123.641 122.820 0.123 0.000 1.986 152 A HA -0.140 4.181 4.320 0.001 0.000 0.220 152 A C 1.963 179.664 177.584 0.194 0.000 1.171 152 A CA 1.981 54.128 52.037 0.183 0.000 0.640 152 A CB -0.531 18.644 19.000 0.291 0.000 0.811 152 A HN 0.313 nan 8.150 nan 0.000 0.451 153 V N -4.311 115.681 119.914 0.130 0.000 3.596 153 V HA 0.560 4.681 4.120 0.001 0.000 0.289 153 V C 1.242 177.395 176.094 0.097 0.000 1.336 153 V CA 0.492 62.851 62.300 0.099 0.000 1.137 153 V CB -0.814 30.972 31.823 -0.061 0.000 0.966 153 V HN 1.506 nan 8.190 nan 0.000 0.428 154 G N 0.496 109.338 108.800 0.070 0.000 2.132 154 G HA2 -0.290 3.670 3.960 0.001 0.000 0.228 154 G HA3 -0.290 3.670 3.960 0.001 0.000 0.228 154 G C -0.147 174.768 174.900 0.025 0.000 1.000 154 G CA 0.380 45.510 45.100 0.051 0.000 0.693 154 G HN 0.700 nan 8.290 nan 0.000 0.515 155 M N 1.268 120.879 119.600 0.018 0.000 2.209 155 M HA 0.736 5.217 4.480 0.001 0.000 0.355 155 M C 0.701 177.018 176.300 0.029 0.000 1.171 155 M CA -0.177 55.128 55.300 0.008 0.000 1.069 155 M CB 1.094 33.687 32.600 -0.012 0.000 1.622 155 M HN 0.736 nan 8.290 nan 0.000 0.459 156 A N 3.169 126.011 122.820 0.037 0.000 2.425 156 A HA 0.500 4.821 4.320 0.001 0.000 0.242 156 A C 0.048 177.677 177.584 0.075 0.000 1.077 156 A CA -0.073 52.002 52.037 0.062 0.000 0.781 156 A CB 0.004 19.052 19.000 0.081 0.000 1.020 156 A HN 0.837 nan 8.150 nan 0.000 0.494 157 T N -1.039 113.576 114.554 0.101 0.000 2.888 157 T HA 0.703 5.054 4.350 0.001 0.000 0.284 157 T C -0.423 174.375 174.700 0.162 0.000 1.017 157 T CA -0.536 61.637 62.100 0.122 0.000 1.022 157 T CB 1.510 70.447 68.868 0.115 0.000 1.013 157 T HN 0.495 nan 8.240 nan 0.000 0.465 158 T N 2.075 116.734 114.554 0.175 0.000 2.930 158 T HA 0.589 4.940 4.350 0.001 0.000 0.313 158 T C 0.533 175.332 174.700 0.165 0.000 1.019 158 T CA -0.776 61.463 62.100 0.230 0.000 1.004 158 T CB 0.916 70.004 68.868 0.368 0.000 0.987 158 T HN 1.057 nan 8.240 nan 0.000 0.456 159 G N 3.108 111.986 108.800 0.129 0.000 2.406 159 G HA2 0.547 4.508 3.960 0.001 0.000 0.251 159 G HA3 0.547 4.508 3.960 0.001 0.000 0.251 159 G C -0.352 174.663 174.900 0.192 0.000 1.271 159 G CA -0.385 44.795 45.100 0.133 0.000 0.859 159 G HN 0.769 nan 8.290 nan 0.000 0.540 160 K N 1.046 121.541 120.400 0.159 0.000 2.556 160 K HA 0.412 4.733 4.320 0.001 0.000 0.274 160 K C -1.770 174.882 176.600 0.087 0.000 0.966 160 K CA -1.120 55.179 56.287 0.021 0.000 0.865 160 K CB 1.601 33.859 32.500 -0.402 0.000 1.444 160 K HN 0.479 nan 8.250 nan 0.000 0.433 161 H N 1.252 120.558 119.070 0.393 0.000 2.673 161 H HA 0.280 4.837 4.556 0.002 0.000 0.293 161 H C -1.203 174.134 175.328 0.016 0.000 1.065 161 H CA -0.559 55.616 56.048 0.212 0.000 1.236 161 H CB 0.448 30.321 29.762 0.185 0.000 1.389 161 H HN 0.482 nan 8.280 nan 0.000 0.481 162 F N 6.114 125.867 119.950 -0.328 0.000 2.572 162 F HA 0.174 4.701 4.527 0.001 0.000 0.370 162 F C -1.652 173.738 175.800 -0.683 0.000 1.103 162 F CA -2.056 55.353 58.000 -0.985 0.000 1.286 162 F CB 1.096 39.600 39.000 -0.826 0.000 1.105 162 F HN 0.418 nan 8.300 nan 0.000 0.583 163 P HA 0.263 nan 4.420 nan 0.000 0.258 163 P C -0.617 176.035 177.300 -1.081 0.000 1.416 163 P CA 0.298 62.049 63.100 -2.247 0.000 0.927 163 P CB 0.234 30.462 31.700 -2.453 0.000 1.444 164 G N 0.317 108.816 108.800 -0.503 0.000 2.944 164 G HA2 -0.106 3.855 3.960 0.001 0.000 0.471 164 G HA3 -0.106 3.855 3.960 0.001 0.000 0.471 164 G C -0.488 174.480 174.900 0.113 0.000 1.388 164 G CA -0.588 44.565 45.100 0.088 0.000 1.087 164 G HN 0.174 nan 8.290 nan 0.000 0.596 165 H N 1.875 121.021 119.070 0.128 0.000 2.551 165 H HA 0.178 4.735 4.556 0.001 0.000 0.271 165 H C 2.176 177.514 175.328 0.016 0.000 0.984 165 H CA 1.239 57.315 56.048 0.047 0.000 1.164 165 H CB 0.447 30.224 29.762 0.025 0.000 1.437 165 H HN 0.682 nan 8.280 nan 0.000 0.550 166 G N -0.081 108.820 108.800 0.167 0.000 2.443 166 G HA2 -0.109 3.852 3.960 0.001 0.000 0.219 166 G HA3 -0.109 3.852 3.960 0.001 0.000 0.219 166 G C 1.227 176.147 174.900 0.034 0.000 1.131 166 G CA 0.611 45.766 45.100 0.092 0.000 0.775 166 G HN 0.381 nan 8.290 nan 0.000 0.547 167 A N -0.021 122.801 122.820 0.003 0.000 2.574 167 A HA 0.648 4.969 4.320 0.001 0.000 0.283 167 A C 0.173 177.697 177.584 -0.101 0.000 1.270 167 A CA -0.249 51.767 52.037 -0.035 0.000 0.945 167 A CB 0.434 19.424 19.000 -0.017 0.000 1.127 167 A HN 0.080 nan 8.150 nan 0.000 0.522 168 V N 0.963 120.793 119.914 -0.140 0.000 2.649 168 V HA 0.323 4.444 4.120 0.001 0.000 0.292 168 V C -0.067 175.847 176.094 -0.299 0.000 1.055 168 V CA 0.128 62.247 62.300 -0.303 0.000 1.023 168 V CB 1.312 32.849 31.823 -0.477 0.000 0.992 168 V HN 0.440 nan 8.190 nan 0.000 0.480 169 I N 3.178 123.427 120.570 -0.535 0.000 2.474 169 I HA 0.619 4.789 4.170 0.001 0.000 0.294 169 I C 0.376 176.134 176.117 -0.598 0.000 1.005 169 I CA -0.384 60.584 61.300 -0.552 0.000 1.113 169 I CB 1.969 39.582 38.000 -0.646 0.000 1.289 169 I HN 0.637 nan 8.210 nan 0.000 0.436 170 A N 3.726 126.398 122.820 -0.248 0.000 2.705 170 A HA 0.302 4.623 4.320 0.001 0.000 0.294 170 A C -0.155 177.440 177.584 0.018 0.000 1.039 170 A CA -0.515 51.466 52.037 -0.095 0.000 1.005 170 A CB -0.583 18.382 19.000 -0.058 0.000 1.192 170 A HN 0.754 nan 8.150 nan 0.000 0.513 171 D N -0.315 120.137 120.400 0.086 0.000 2.453 171 D HA 0.183 4.824 4.640 0.001 0.000 0.282 171 D C 1.194 177.594 176.300 0.167 0.000 1.222 171 D CA 0.374 54.448 54.000 0.123 0.000 1.079 171 D CB -0.039 40.834 40.800 0.122 0.000 1.128 171 D HN 0.079 nan 8.370 nan 0.000 0.568 172 S N -2.568 113.213 115.700 0.134 0.000 2.593 172 S HA -0.067 4.404 4.470 0.001 0.000 0.217 172 S C 1.507 176.164 174.600 0.095 0.000 0.966 172 S CA 0.371 58.627 58.200 0.093 0.000 0.914 172 S CB -0.774 62.462 63.200 0.059 0.000 0.776 172 S HN 0.595 nan 8.310 nan 0.000 0.523 173 H N 1.476 120.565 119.070 0.032 0.000 2.421 173 H HA 0.329 4.886 4.556 0.001 0.000 0.298 173 H C 0.387 175.598 175.328 -0.195 0.000 1.087 173 H CA 1.322 57.315 56.048 -0.091 0.000 1.330 173 H CB -0.031 29.649 29.762 -0.136 0.000 1.388 173 H HN 0.414 nan 8.280 nan 0.000 0.526 174 L N -0.888 120.162 121.223 -0.288 0.000 2.397 174 L HA 0.265 4.606 4.340 0.001 0.000 0.251 174 L C 0.749 177.571 176.870 -0.080 0.000 1.064 174 L CA -0.767 53.889 54.840 -0.306 0.000 0.859 174 L CB 2.103 43.886 42.059 -0.459 0.000 1.468 174 L HN -0.005 nan 8.230 nan 0.000 0.411 175 E N -0.600 119.556 120.200 -0.073 0.000 2.478 175 E HA 0.093 4.443 4.350 0.001 0.000 0.194 175 E C -0.528 176.074 176.600 0.004 0.000 1.045 175 E CA 0.366 56.755 56.400 -0.019 0.000 0.868 175 E CB 0.599 30.286 29.700 -0.021 0.000 0.885 175 E HN 0.495 nan 8.360 nan 0.000 0.505 176 T N 1.592 116.132 114.554 -0.022 0.000 2.900 176 T HA 0.322 4.673 4.350 0.001 0.000 0.295 176 T C -2.687 171.980 174.700 -0.055 0.000 1.044 176 T CA -1.717 60.327 62.100 -0.094 0.000 0.995 176 T CB 2.028 70.762 68.868 -0.223 0.000 1.072 176 T HN -0.209 nan 8.240 nan 0.000 0.473 177 P HA 0.217 nan 4.420 nan 0.000 0.267 177 P C -1.296 175.875 177.300 -0.214 0.000 1.200 177 P CA 0.012 63.011 63.100 -0.167 0.000 0.772 177 P CB 0.067 31.635 31.700 -0.221 0.000 0.855 178 Y N -1.235 118.894 120.300 -0.284 0.000 2.615 178 Y HA 0.759 5.310 4.550 0.002 0.000 0.341 178 Y C -1.328 174.392 175.900 -0.300 0.000 1.089 178 Y CA -1.353 56.556 58.100 -0.317 0.000 1.049 178 Y CB 1.514 39.874 38.460 -0.166 0.000 1.296 178 Y HN 0.116 nan 8.280 nan 0.000 0.470 179 D N 1.233 121.524 120.400 -0.181 0.000 2.402 179 D HA 0.220 4.861 4.640 0.001 0.000 0.252 179 D C -0.653 175.750 176.300 0.173 0.000 1.294 179 D CA -0.324 53.636 54.000 -0.067 0.000 0.948 179 D CB 1.421 42.137 40.800 -0.139 0.000 1.202 179 D HN 0.848 nan 8.370 nan 0.000 0.561 180 E N 1.687 122.042 120.200 0.258 0.000 2.476 180 E HA 0.101 4.452 4.350 0.001 0.000 0.191 180 E C 0.256 176.975 176.600 0.200 0.000 1.064 180 E CA -0.128 56.420 56.400 0.247 0.000 0.866 180 E CB 0.535 30.376 29.700 0.234 0.000 0.952 180 E HN 0.218 nan 8.360 nan 0.000 0.492 181 R N 1.038 121.647 120.500 0.182 0.000 2.640 181 R HA -0.026 4.314 4.340 0.001 0.000 0.270 181 R C 1.010 177.359 176.300 0.082 0.000 1.024 181 R CA 0.267 56.440 56.100 0.122 0.000 1.085 181 R CB 0.401 30.768 30.300 0.112 0.000 0.963 181 R HN 0.227 nan 8.270 nan 0.000 0.426 182 E N 0.160 120.327 120.200 -0.055 0.000 2.204 182 E HA -0.117 4.234 4.350 0.001 0.000 0.194 182 E C 0.404 176.688 176.600 -0.527 0.000 0.989 182 E CA 1.040 57.206 56.400 -0.390 0.000 0.824 182 E CB 0.275 29.833 29.700 -0.237 0.000 0.756 182 E HN 0.400 nan 8.360 nan 0.000 0.477 183 T N -0.347 114.136 114.554 -0.118 0.000 2.916 183 T HA 0.419 4.770 4.350 0.001 0.000 0.298 183 T C -0.233 174.555 174.700 0.147 0.000 1.031 183 T CA -0.774 61.359 62.100 0.054 0.000 0.993 183 T CB 1.125 70.003 68.868 0.017 0.000 1.045 183 T HN 0.170 nan 8.240 nan 0.000 0.454 184 I N 2.277 122.977 120.570 0.216 0.000 3.816 184 I HA 0.578 4.749 4.170 0.001 0.000 0.334 184 I C 1.685 177.827 176.117 0.042 0.000 1.551 184 I CA -0.618 60.725 61.300 0.073 0.000 1.153 184 I CB 0.025 37.993 38.000 -0.052 0.000 1.197 184 I HN 0.552 nan 8.210 nan 0.000 0.439 185 A N 1.301 124.172 122.820 0.085 0.000 1.917 185 A HA -0.234 4.087 4.320 0.001 0.000 0.219 185 A C 2.331 179.946 177.584 0.052 0.000 1.182 185 A CA 2.017 54.100 52.037 0.077 0.000 0.633 185 A CB -0.505 18.543 19.000 0.080 0.000 0.819 185 A HN 0.682 nan 8.150 nan 0.000 0.448 186 Q N -0.645 119.178 119.800 0.038 0.000 2.046 186 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 186 Q C 1.710 177.728 176.000 0.030 0.000 0.975 186 Q CA 1.679 57.499 55.803 0.027 0.000 0.836 186 Q CB -0.321 28.425 28.738 0.014 0.000 0.896 186 Q HN 0.724 nan 8.270 nan 0.000 0.428 187 D N 0.465 120.882 120.400 0.029 0.000 2.123 187 D HA -0.182 4.458 4.640 0.001 0.000 0.196 187 D C 1.662 178.043 176.300 0.136 0.000 0.992 187 D CA 1.203 55.236 54.000 0.055 0.000 0.833 187 D CB -0.075 40.741 40.800 0.028 0.000 0.954 187 D HN 0.137 nan 8.370 nan 0.000 0.455 188 M N 0.057 119.702 119.600 0.075 0.000 2.349 188 M HA 0.009 4.490 4.480 0.001 0.000 0.266 188 M C 1.979 178.394 176.300 0.192 0.000 1.076 188 M CA 0.697 56.072 55.300 0.126 0.000 1.126 188 M CB 0.099 32.688 32.600 -0.018 0.000 1.392 188 M HN 0.074 nan 8.290 nan 0.000 0.440 189 A N 0.776 123.663 122.820 0.111 0.000 1.986 189 A HA -0.197 4.124 4.320 0.001 0.000 0.220 189 A C 1.889 179.510 177.584 0.062 0.000 1.171 189 A CA 1.565 53.652 52.037 0.084 0.000 0.640 189 A CB -0.936 18.094 19.000 0.050 0.000 0.811 189 A HN 0.561 nan 8.150 nan 0.000 0.451 190 I N -1.894 118.691 120.570 0.025 0.000 2.179 190 I HA -0.255 3.916 4.170 0.001 0.000 0.242 190 I C 2.266 178.307 176.117 -0.127 0.000 1.088 190 I CA 1.482 62.719 61.300 -0.104 0.000 1.357 190 I CB -0.395 37.464 38.000 -0.234 0.000 1.051 190 I HN 0.346 nan 8.210 nan 0.000 0.409 191 F N 0.487 120.458 119.950 0.034 0.000 2.102 191 F HA -0.194 4.335 4.527 0.003 0.000 0.298 191 F C 2.751 178.581 175.800 0.050 0.000 1.105 191 F CA 1.440 59.479 58.000 0.065 0.000 1.239 191 F CB -0.538 38.584 39.000 0.204 0.000 0.991 191 F HN -0.087 nan 8.300 nan 0.000 0.474 192 R N 0.762 121.411 120.500 0.248 0.000 2.096 192 R HA -0.218 4.123 4.340 0.001 0.000 0.240 192 R C 2.327 178.682 176.300 0.093 0.000 1.139 192 R CA 1.546 57.740 56.100 0.156 0.000 0.952 192 R CB -0.595 29.785 30.300 0.134 0.000 0.854 192 R HN 0.291 nan 8.270 nan 0.000 0.436 193 A N 0.802 123.657 122.820 0.059 0.000 1.877 193 A HA -0.188 4.133 4.320 0.001 0.000 0.216 193 A C 2.108 179.703 177.584 0.018 0.000 1.186 193 A CA 1.336 53.388 52.037 0.025 0.000 0.620 193 A CB -0.445 18.554 19.000 -0.002 0.000 0.822 193 A HN 0.402 nan 8.150 nan 0.000 0.443 194 Q N -0.287 119.514 119.800 0.003 0.000 2.079 194 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 194 Q C 2.163 178.195 176.000 0.053 0.000 0.974 194 Q CA 1.320 57.124 55.803 0.002 0.000 0.840 194 Q CB -0.519 28.193 28.738 -0.043 0.000 0.898 194 Q HN 0.778 nan 8.270 nan 0.000 0.430 195 I N 0.919 121.537 120.570 0.081 0.000 2.163 195 I HA -0.289 3.881 4.170 0.001 0.000 0.243 195 I C 2.203 178.387 176.117 0.113 0.000 1.085 195 I CA 1.374 62.756 61.300 0.136 0.000 1.347 195 I CB -0.242 37.843 38.000 0.142 0.000 1.044 195 I HN 0.224 nan 8.210 nan 0.000 0.408 196 E N 0.569 120.817 120.200 0.080 0.000 2.153 196 E HA -0.180 4.171 4.350 0.001 0.000 0.194 196 E C 2.206 178.833 176.600 0.044 0.000 0.988 196 E CA 1.118 57.553 56.400 0.059 0.000 0.811 196 E CB -0.129 29.600 29.700 0.049 0.000 0.746 196 E HN 0.517 nan 8.360 nan 0.000 0.466 197 A N 0.051 122.894 122.820 0.039 0.000 2.119 197 A HA 0.103 4.424 4.320 0.001 0.000 0.217 197 A C 1.794 179.398 177.584 0.033 0.000 1.153 197 A CA 0.993 53.046 52.037 0.026 0.000 0.692 197 A CB -0.488 18.520 19.000 0.013 0.000 0.799 197 A HN 0.356 nan 8.150 nan 0.000 0.458 198 G N -1.293 107.538 108.800 0.053 0.000 2.147 198 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 198 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 198 G C 0.830 175.766 174.900 0.059 0.000 1.005 198 G CA 0.919 46.052 45.100 0.056 0.000 0.713 198 G HN 1.604 nan 8.290 nan 0.000 0.515 199 V N -2.421 117.532 119.914 0.065 0.000 3.647 199 V HA 0.603 4.724 4.120 0.001 0.000 0.279 199 V C 0.940 177.085 176.094 0.086 0.000 1.314 199 V CA 0.253 62.588 62.300 0.059 0.000 1.125 199 V CB 0.069 31.912 31.823 0.033 0.000 0.907 199 V HN 0.358 nan 8.190 nan 0.000 0.434 200 L N 1.169 122.471 121.223 0.133 0.000 2.287 200 L HA 0.541 4.882 4.340 0.001 0.000 0.287 200 L C 0.540 177.558 176.870 0.246 0.000 1.022 200 L CA -0.413 54.538 54.840 0.186 0.000 0.814 200 L CB 1.542 43.714 42.059 0.189 0.000 1.217 200 L HN 0.079 nan 8.230 nan 0.000 0.420 201 D N 2.225 122.733 120.400 0.180 0.000 2.249 201 D HA 0.121 4.761 4.640 0.001 0.000 0.205 201 D C 0.582 176.985 176.300 0.172 0.000 0.962 201 D CA 0.669 54.746 54.000 0.127 0.000 0.860 201 D CB 0.907 41.761 40.800 0.091 0.000 0.955 201 D HN 0.594 nan 8.370 nan 0.000 0.505 202 A N -0.039 122.945 122.820 0.274 0.000 2.602 202 A HA 0.695 5.016 4.320 0.001 0.000 0.290 202 A C -1.579 176.122 177.584 0.194 0.000 1.114 202 A CA -0.578 51.592 52.037 0.222 0.000 0.683 202 A CB 2.183 21.189 19.000 0.011 0.000 1.281 202 A HN 0.017 nan 8.150 nan 0.000 0.416 203 M N 0.931 120.558 119.600 0.045 0.000 2.324 203 M HA 0.613 5.094 4.480 0.001 0.000 0.288 203 M C -1.313 175.047 176.300 0.100 0.000 1.097 203 M CA -0.132 55.127 55.300 -0.069 0.000 0.928 203 M CB 1.922 34.191 32.600 -0.551 0.000 1.648 203 M HN 0.804 nan 8.290 nan 0.000 0.460 204 M N 7.616 127.330 119.600 0.190 0.000 2.205 204 M HA 0.630 5.110 4.480 0.001 0.000 0.344 204 M C -2.539 173.855 176.300 0.158 0.000 1.085 204 M CA -1.663 53.763 55.300 0.210 0.000 1.001 204 M CB 1.757 34.466 32.600 0.182 0.000 1.626 204 M HN 0.404 nan 8.290 nan 0.000 0.442 205 P HA 0.279 nan 4.420 nan 0.000 0.279 205 P C -1.377 176.034 177.300 0.186 0.000 1.252 205 P CA -0.439 62.762 63.100 0.167 0.000 0.811 205 P CB 0.830 32.632 31.700 0.170 0.000 1.035 206 A N 1.300 124.204 122.820 0.138 0.000 2.363 206 A HA 0.164 4.485 4.320 0.001 0.000 0.270 206 A C 0.214 177.868 177.584 0.116 0.000 1.121 206 A CA -0.257 51.880 52.037 0.167 0.000 0.800 206 A CB -0.653 18.411 19.000 0.107 0.000 1.052 206 A HN 0.677 nan 8.150 nan 0.000 0.493 207 H N 2.019 121.107 119.070 0.030 0.000 3.195 207 H HA 0.459 5.016 4.556 0.001 0.000 0.241 207 H C -1.000 174.271 175.328 -0.096 0.000 1.823 207 H CA 0.174 56.217 56.048 -0.009 0.000 1.466 207 H CB -0.657 29.107 29.762 0.002 0.000 1.819 207 H HN 0.220 nan 8.280 nan 0.000 0.575 208 V N 4.367 124.082 119.914 -0.332 0.000 2.777 208 V HA 0.175 4.296 4.120 0.001 0.000 0.306 208 V C -0.582 175.193 176.094 -0.532 0.000 1.112 208 V CA -1.036 60.932 62.300 -0.553 0.000 0.917 208 V CB 2.242 33.596 31.823 -0.782 0.000 1.018 208 V HN 0.238 nan 8.190 nan 0.000 0.426 209 V N 4.894 124.546 119.914 -0.436 0.000 2.465 209 V HA 0.367 4.488 4.120 0.001 0.000 0.279 209 V C -0.899 175.008 176.094 -0.312 0.000 1.045 209 V CA -0.356 61.821 62.300 -0.204 0.000 0.938 209 V CB 1.017 32.801 31.823 -0.065 0.000 0.986 209 V HN 0.790 nan 8.190 nan 0.000 0.467 210 Y N 5.888 126.303 120.300 0.191 0.000 2.944 210 Y HA 0.347 4.898 4.550 0.001 0.000 0.335 210 Y C -1.792 174.344 175.900 0.393 0.000 1.075 210 Y CA -2.492 55.792 58.100 0.307 0.000 1.240 210 Y CB 0.811 39.493 38.460 0.370 0.000 1.167 210 Y HN 0.525 nan 8.280 nan 0.000 0.555 211 P HA -0.221 nan 4.420 nan 0.000 0.222 211 P C 1.593 179.005 177.300 0.187 0.000 1.147 211 P CA 1.544 64.768 63.100 0.207 0.000 0.790 211 P CB 0.168 31.932 31.700 0.107 0.000 0.780 212 H N -1.676 117.492 119.070 0.162 0.000 2.456 212 H HA -0.117 4.440 4.556 0.002 0.000 0.296 212 H C 1.085 176.295 175.328 -0.197 0.000 1.079 212 H CA 1.530 57.551 56.048 -0.043 0.000 1.322 212 H CB 0.032 29.724 29.762 -0.117 0.000 1.388 212 H HN 0.210 nan 8.280 nan 0.000 0.538 213 Y N -0.745 119.638 120.300 0.138 0.000 2.539 213 Y HA 0.177 4.728 4.550 0.002 0.000 0.284 213 Y C 0.366 176.037 175.900 -0.382 0.000 1.134 213 Y CA 0.290 58.310 58.100 -0.133 0.000 1.251 213 Y CB 0.993 39.481 38.460 0.047 0.000 1.260 213 Y HN 0.129 nan 8.280 nan 0.000 0.528 214 D N -2.464 117.991 120.400 0.092 0.000 2.685 214 D HA 0.466 5.107 4.640 0.001 0.000 0.236 214 D C 0.037 176.427 176.300 0.150 0.000 1.233 214 D CA 0.141 54.147 54.000 0.010 0.000 0.760 214 D CB 1.182 41.971 40.800 -0.019 0.000 1.410 214 D HN 0.003 nan 8.370 nan 0.000 0.439 215 A N 1.527 124.396 122.820 0.081 0.000 2.014 215 A HA 0.029 4.350 4.320 0.001 0.000 0.218 215 A C 0.879 178.530 177.584 0.111 0.000 1.163 215 A CA 0.941 53.024 52.037 0.076 0.000 0.652 215 A CB -0.133 18.887 19.000 0.033 0.000 0.808 215 A HN 0.472 nan 8.150 nan 0.000 0.449 216 Q N -0.037 119.862 119.800 0.165 0.000 2.260 216 Q HA 0.340 4.681 4.340 0.001 0.000 0.242 216 Q C -2.574 173.556 176.000 0.217 0.000 0.932 216 Q CA -2.508 53.401 55.803 0.176 0.000 0.891 216 Q CB 0.006 28.861 28.738 0.196 0.000 1.222 216 Q HN 0.144 nan 8.270 nan 0.000 0.453 217 P HA -0.018 nan 4.420 nan 0.000 0.266 217 P C -0.039 177.382 177.300 0.203 0.000 1.195 217 P CA 0.298 63.444 63.100 0.077 0.000 0.768 217 P CB 0.488 32.216 31.700 0.047 0.000 0.838 218 A N 3.169 126.078 122.820 0.150 0.000 1.948 218 A HA -0.222 4.098 4.320 0.001 0.000 0.220 218 A C 2.075 179.787 177.584 0.213 0.000 1.177 218 A CA 2.402 54.520 52.037 0.135 0.000 0.636 218 A CB -1.744 17.070 19.000 -0.310 0.000 0.815 218 A HN 0.626 nan 8.150 nan 0.000 0.449 219 S N -1.361 114.443 115.700 0.175 0.000 2.507 219 S HA 0.168 4.639 4.470 0.001 0.000 0.235 219 S C 1.288 175.994 174.600 0.177 0.000 0.988 219 S CA 0.987 59.294 58.200 0.178 0.000 0.944 219 S CB -0.314 62.993 63.200 0.179 0.000 0.762 219 S HN 0.888 nan 8.310 nan 0.000 0.526 220 G N 0.152 109.070 108.800 0.196 0.000 4.100 220 G HA2 0.400 4.360 3.960 0.001 0.000 0.294 220 G HA3 0.400 4.360 3.960 0.001 0.000 0.294 220 G C -0.324 174.691 174.900 0.191 0.000 1.040 220 G CA -0.196 45.007 45.100 0.172 0.000 0.829 220 G HN 0.412 nan 8.290 nan 0.000 0.505 221 S N -0.085 115.765 115.700 0.250 0.000 2.474 221 S HA 0.463 4.934 4.470 0.001 0.000 0.321 221 S C 1.462 176.209 174.600 0.244 0.000 1.080 221 S CA -0.347 58.030 58.200 0.295 0.000 1.106 221 S CB 1.312 64.820 63.200 0.513 0.000 0.984 221 S HN 0.099 nan 8.310 nan 0.000 0.464 222 S N 3.907 119.712 115.700 0.175 0.000 2.383 222 S HA -0.117 4.354 4.470 0.001 0.000 0.229 222 S C 1.327 176.002 174.600 0.125 0.000 1.030 222 S CA 1.420 59.697 58.200 0.128 0.000 1.002 222 S CB -0.564 62.694 63.200 0.097 0.000 0.829 222 S HN 0.886 nan 8.310 nan 0.000 0.467 223 Y N 0.827 121.128 120.300 0.002 0.000 2.114 223 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 223 Y C 1.912 177.755 175.900 -0.094 0.000 1.143 223 Y CA 1.313 59.342 58.100 -0.119 0.000 1.135 223 Y CB -0.705 37.584 38.460 -0.285 0.000 0.980 223 Y HN 0.265 nan 8.280 nan 0.000 0.499 224 W N 0.176 121.474 121.300 -0.003 0.000 2.381 224 W HA -0.141 4.520 4.660 0.002 0.000 0.301 224 W C 2.156 178.692 176.519 0.028 0.000 1.205 224 W CA 1.279 58.585 57.345 -0.066 0.000 1.285 224 W CB -0.255 29.250 29.460 0.076 0.000 1.133 224 W HN 0.045 nan 8.180 nan 0.000 0.521 225 L N -0.598 120.776 121.223 0.252 0.000 2.375 225 L HA 0.076 4.416 4.340 0.001 0.000 0.215 225 L C 1.906 178.807 176.870 0.052 0.000 1.108 225 L CA 0.868 55.791 54.840 0.140 0.000 0.830 225 L CB -0.413 41.729 42.059 0.139 0.000 0.959 225 L HN -0.054 nan 8.230 nan 0.000 0.457 226 K N -0.627 119.789 120.400 0.028 0.000 2.324 226 K HA 0.007 4.328 4.320 0.001 0.000 0.222 226 K C 1.871 178.446 176.600 -0.040 0.000 1.107 226 K CA 0.049 56.337 56.287 0.002 0.000 0.873 226 K CB -0.008 32.502 32.500 0.017 0.000 1.270 226 K HN -0.143 nan 8.250 nan 0.000 0.456 227 Q N 1.748 121.497 119.800 -0.086 0.000 2.045 227 Q HA -0.140 4.200 4.340 0.001 0.000 0.206 227 Q C 1.829 177.715 176.000 -0.190 0.000 0.991 227 Q CA 2.123 57.848 55.803 -0.130 0.000 0.851 227 Q CB -0.388 28.277 28.738 -0.122 0.000 0.911 227 Q HN 0.116 nan 8.270 nan 0.000 0.418 228 V N -0.014 119.698 119.914 -0.335 0.000 2.283 228 V HA -0.128 3.993 4.120 0.001 0.000 0.239 228 V C 2.224 178.321 176.094 0.004 0.000 1.035 228 V CA 1.378 63.566 62.300 -0.186 0.000 1.018 228 V CB -0.852 30.843 31.823 -0.212 0.000 0.658 228 V HN 0.408 nan 8.190 nan 0.000 0.459 229 L N 0.012 121.247 121.223 0.018 0.000 2.046 229 L HA -0.078 4.263 4.340 0.001 0.000 0.208 229 L C 2.556 179.414 176.870 -0.020 0.000 1.077 229 L CA 1.971 56.734 54.840 -0.129 0.000 0.747 229 L CB -0.687 41.154 42.059 -0.364 0.000 0.896 229 L HN 0.163 nan 8.230 nan 0.000 0.432 230 R N -0.227 120.276 120.500 0.005 0.000 2.055 230 R HA 0.045 4.386 4.340 0.001 0.000 0.221 230 R C 2.133 178.441 176.300 0.014 0.000 1.154 230 R CA 1.478 57.591 56.100 0.023 0.000 0.975 230 R CB -0.724 29.581 30.300 0.008 0.000 0.869 230 R HN 0.508 nan 8.270 nan 0.000 0.437 231 E N 0.976 121.175 120.200 -0.001 0.000 2.033 231 E HA -0.111 4.240 4.350 0.001 0.000 0.189 231 E C 1.952 178.558 176.600 0.011 0.000 0.979 231 E CA 0.892 57.293 56.400 0.002 0.000 0.802 231 E CB -0.004 29.693 29.700 -0.004 0.000 0.763 231 E HN 0.424 nan 8.360 nan 0.000 0.449 232 E N 0.655 120.860 120.200 0.008 0.000 2.107 232 E HA -0.067 4.284 4.350 0.001 0.000 0.191 232 E C 2.047 178.675 176.600 0.048 0.000 0.982 232 E CA 0.713 57.130 56.400 0.027 0.000 0.809 232 E CB 0.143 29.858 29.700 0.025 0.000 0.756 232 E HN 0.191 nan 8.360 nan 0.000 0.459 233 L N -0.928 120.329 121.223 0.056 0.000 2.556 233 L HA 0.235 4.575 4.340 0.001 0.000 0.226 233 L C 1.290 178.209 176.870 0.082 0.000 1.089 233 L CA 0.297 55.183 54.840 0.077 0.000 0.864 233 L CB 0.268 42.381 42.059 0.089 0.000 1.067 233 L HN 0.276 nan 8.230 nan 0.000 0.477 234 G N 0.946 109.787 108.800 0.068 0.000 2.160 234 G HA2 -0.346 3.615 3.960 0.001 0.000 0.251 234 G HA3 -0.346 3.615 3.960 0.001 0.000 0.251 234 G C 0.117 175.068 174.900 0.085 0.000 1.008 234 G CA -0.125 45.009 45.100 0.056 0.000 0.724 234 G HN 0.203 nan 8.290 nan 0.000 0.514 235 F N 0.976 120.887 119.950 -0.065 0.000 2.538 235 F HA 0.464 4.991 4.527 0.001 0.000 0.371 235 F C 1.307 177.062 175.800 -0.075 0.000 1.087 235 F CA -0.281 57.668 58.000 -0.084 0.000 1.250 235 F CB 0.701 39.610 39.000 -0.151 0.000 1.110 235 F HN -0.017 nan 8.300 nan 0.000 0.570 236 K N 4.391 124.360 120.400 -0.718 0.000 2.374 236 K HA 0.232 4.553 4.320 0.001 0.000 0.202 236 K C 0.877 177.012 176.600 -0.775 0.000 1.040 236 K CA 0.315 56.265 56.287 -0.563 0.000 1.085 236 K CB 0.707 33.026 32.500 -0.301 0.000 0.873 236 K HN 0.772 nan 8.250 nan 0.000 0.539 237 G N 1.318 109.159 108.800 -1.598 0.000 2.509 237 G HA2 0.329 4.290 3.960 0.001 0.000 0.269 237 G HA3 0.329 4.290 3.960 0.001 0.000 0.269 237 G C -0.062 174.528 174.900 -0.517 0.000 1.416 237 G CA -0.631 43.898 45.100 -0.952 0.000 1.052 237 G HN -0.054 nan 8.290 nan 0.000 0.542 238 I N 0.591 121.042 120.570 -0.197 0.000 2.441 238 I HA 0.199 4.370 4.170 0.001 0.000 0.287 238 I C -0.091 175.945 176.117 -0.136 0.000 1.049 238 I CA -0.107 61.083 61.300 -0.184 0.000 1.381 238 I CB 1.199 39.025 38.000 -0.290 0.000 1.409 238 I HN -0.119 nan 8.210 nan 0.000 0.523 239 V N 7.725 127.576 119.914 -0.106 0.000 2.370 239 V HA 0.339 4.459 4.120 0.001 0.000 0.283 239 V C 0.024 176.056 176.094 -0.103 0.000 1.023 239 V CA -0.541 61.721 62.300 -0.063 0.000 0.857 239 V CB 0.992 32.839 31.823 0.039 0.000 0.985 239 V HN 0.366 nan 8.190 nan 0.000 0.443 240 F N 2.684 122.695 119.950 0.101 0.000 2.371 240 F HA 0.431 4.958 4.527 0.001 0.000 0.329 240 F C 1.303 177.122 175.800 0.032 0.000 1.107 240 F CA -0.251 57.780 58.000 0.052 0.000 1.137 240 F CB 1.439 40.420 39.000 -0.032 0.000 1.214 240 F HN 0.602 nan 8.300 nan 0.000 0.536 241 S N 0.284 116.124 115.700 0.233 0.000 2.641 241 S HA 0.211 4.682 4.470 0.001 0.000 0.261 241 S C -0.494 174.148 174.600 0.069 0.000 1.257 241 S CA -1.011 57.269 58.200 0.133 0.000 0.983 241 S CB 0.788 64.052 63.200 0.106 0.000 0.990 241 S HN 0.583 nan 8.310 nan 0.000 0.572 242 D N -0.431 119.996 120.400 0.046 0.000 2.440 242 D HA 0.186 4.826 4.640 0.001 0.000 0.269 242 D C -0.508 175.753 176.300 -0.066 0.000 1.249 242 D CA -0.605 53.387 54.000 -0.013 0.000 1.055 242 D CB -0.378 40.433 40.800 0.019 0.000 1.104 242 D HN 0.556 nan 8.370 nan 0.000 0.561 243 D N -0.669 119.673 120.400 -0.098 0.000 2.359 243 D HA 0.033 4.674 4.640 0.001 0.000 0.250 243 D C 1.017 177.263 176.300 -0.091 0.000 1.264 243 D CA -0.159 53.787 54.000 -0.091 0.000 0.911 243 D CB -0.051 40.693 40.800 -0.093 0.000 1.056 243 D HN 0.357 nan 8.370 nan 0.000 0.499 244 L N 2.395 123.588 121.223 -0.049 0.000 2.353 244 L HA -0.135 4.206 4.340 0.001 0.000 0.220 244 L C 2.050 178.890 176.870 -0.050 0.000 1.133 244 L CA 0.486 55.303 54.840 -0.039 0.000 0.798 244 L CB -0.260 41.803 42.059 0.007 0.000 0.922 244 L HN 0.315 nan 8.230 nan 0.000 0.445 245 S N -0.609 115.059 115.700 -0.052 0.000 2.406 245 S HA 0.012 4.482 4.470 0.001 0.000 0.228 245 S C 1.730 176.285 174.600 -0.076 0.000 1.020 245 S CA 1.161 59.330 58.200 -0.053 0.000 0.965 245 S CB 0.083 63.253 63.200 -0.050 0.000 0.798 245 S HN 0.422 nan 8.310 nan 0.000 0.488 246 M N -0.483 119.051 119.600 -0.109 0.000 2.289 246 M HA 0.291 4.772 4.480 0.001 0.000 0.335 246 M C 0.380 176.555 176.300 -0.208 0.000 0.961 246 M CA 0.146 55.372 55.300 -0.124 0.000 1.018 246 M CB 1.051 33.583 32.600 -0.112 0.000 1.678 246 M HN 0.105 nan 8.290 nan 0.000 0.589 247 E N -0.116 119.899 120.200 -0.308 0.000 3.530 247 E HA 0.706 5.057 4.350 0.001 0.000 0.175 247 E C 0.238 176.536 176.600 -0.504 0.000 0.861 247 E CA -0.422 55.542 56.400 -0.726 0.000 1.136 247 E CB 0.609 29.927 29.700 -0.637 0.000 1.859 247 E HN 0.125 nan 8.360 nan 0.000 0.369 248 G N 0.537 109.116 108.800 -0.367 0.000 2.750 248 G HA2 -0.109 3.851 3.960 0.001 0.000 0.228 248 G HA3 -0.109 3.851 3.960 0.001 0.000 0.228 248 G C -0.239 174.727 174.900 0.111 0.000 1.367 248 G CA -0.356 44.724 45.100 -0.033 0.000 0.871 248 G HN 0.678 nan 8.290 nan 0.000 0.560 249 A N -0.021 122.872 122.820 0.121 0.000 3.037 249 A HA 0.736 5.057 4.320 0.001 0.000 0.272 249 A C 1.820 179.466 177.584 0.103 0.000 1.723 249 A CA 1.005 53.125 52.037 0.137 0.000 1.413 249 A CB -0.551 18.521 19.000 0.120 0.000 1.112 249 A HN 2.416 nan 8.150 nan 0.000 0.606 250 A N 1.253 124.140 122.820 0.113 0.000 1.986 250 A HA -0.112 4.209 4.320 0.001 0.000 0.220 250 A C 2.146 179.763 177.584 0.055 0.000 1.171 250 A CA 2.110 54.188 52.037 0.069 0.000 0.640 250 A CB -0.905 18.141 19.000 0.077 0.000 0.811 250 A HN 1.619 nan 8.150 nan 0.000 0.451 251 V N -2.999 116.951 119.914 0.060 0.000 2.594 251 V HA -0.246 3.875 4.120 0.001 0.000 0.253 251 V C 2.147 178.266 176.094 0.042 0.000 1.069 251 V CA 1.896 64.222 62.300 0.043 0.000 1.082 251 V CB -0.990 30.856 31.823 0.038 0.000 0.680 251 V HN 0.443 nan 8.190 nan 0.000 0.469 252 M N 0.781 120.413 119.600 0.054 0.000 2.279 252 M HA 0.245 4.725 4.480 0.001 0.000 0.264 252 M C 1.362 177.685 176.300 0.040 0.000 1.062 252 M CA 1.595 56.927 55.300 0.054 0.000 1.099 252 M CB -1.445 31.200 32.600 0.075 0.000 1.394 252 M HN 0.805 nan 8.290 nan 0.000 0.426 253 G N -1.233 107.588 108.800 0.035 0.000 2.217 253 G HA2 0.135 4.096 3.960 0.001 0.000 0.173 253 G HA3 0.135 4.096 3.960 0.001 0.000 0.173 253 G C -0.114 174.799 174.900 0.022 0.000 1.324 253 G CA -0.525 44.590 45.100 0.024 0.000 1.225 253 G HN 0.550 nan 8.290 nan 0.000 0.494 254 G N 0.227 109.038 108.800 0.018 0.000 2.508 254 G HA2 0.601 4.561 3.960 0.001 0.000 0.278 254 G HA3 0.601 4.561 3.960 0.001 0.000 0.278 254 G C -0.468 174.445 174.900 0.022 0.000 1.389 254 G CA 0.332 45.441 45.100 0.015 0.000 1.050 254 G HN 0.554 nan 8.290 nan 0.000 0.522 255 P HA -0.111 nan 4.420 nan 0.000 0.216 255 P C 1.996 179.320 177.300 0.039 0.000 1.150 255 P CA 0.940 64.054 63.100 0.024 0.000 0.843 255 P CB 0.001 31.710 31.700 0.016 0.000 0.787 256 V N 0.472 120.408 119.914 0.036 0.000 2.307 256 V HA -0.201 3.919 4.120 0.001 0.000 0.245 256 V C 2.510 178.647 176.094 0.072 0.000 1.045 256 V CA 2.092 64.421 62.300 0.047 0.000 1.024 256 V CB -1.338 30.502 31.823 0.028 0.000 0.651 256 V HN 0.071 nan 8.190 nan 0.000 0.449 257 E N -0.042 120.193 120.200 0.057 0.000 2.106 257 E HA -0.129 4.222 4.350 0.001 0.000 0.192 257 E C 2.376 179.042 176.600 0.110 0.000 0.984 257 E CA 0.898 57.343 56.400 0.076 0.000 0.806 257 E CB -0.262 29.465 29.700 0.045 0.000 0.750 257 E HN 0.478 nan 8.360 nan 0.000 0.458 258 R N 0.131 120.679 120.500 0.081 0.000 2.081 258 R HA -0.021 4.320 4.340 0.001 0.000 0.235 258 R C 2.385 178.739 176.300 0.091 0.000 1.131 258 R CA 1.442 57.589 56.100 0.079 0.000 0.960 258 R CB -0.229 30.100 30.300 0.049 0.000 0.856 258 R HN 0.052 nan 8.270 nan 0.000 0.436 259 S N -0.150 115.606 115.700 0.094 0.000 2.368 259 S HA -0.179 4.291 4.470 0.001 0.000 0.225 259 S C 1.787 176.453 174.600 0.109 0.000 1.030 259 S CA 0.952 59.209 58.200 0.095 0.000 0.999 259 S CB -0.417 62.837 63.200 0.088 0.000 0.844 259 S HN 0.442 nan 8.310 nan 0.000 0.459 260 H N 1.034 120.134 119.070 0.050 0.000 2.321 260 H HA -0.104 4.453 4.556 0.002 0.000 0.300 260 H C 2.366 177.729 175.328 0.057 0.000 1.087 260 H CA 1.989 58.067 56.048 0.050 0.000 1.319 260 H CB -0.107 29.680 29.762 0.042 0.000 1.379 260 H HN 0.313 nan 8.280 nan 0.000 0.501 261 Q N 0.853 120.725 119.800 0.119 0.000 2.079 261 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 261 Q C 2.394 178.417 176.000 0.039 0.000 0.974 261 Q CA 1.857 57.707 55.803 0.078 0.000 0.840 261 Q CB -0.587 28.226 28.738 0.125 0.000 0.898 261 Q HN 0.488 nan 8.270 nan 0.000 0.430 262 A N 0.171 123.025 122.820 0.057 0.000 1.883 262 A HA -0.156 4.164 4.320 0.001 0.000 0.217 262 A C 2.138 179.745 177.584 0.037 0.000 1.186 262 A CA 1.609 53.685 52.037 0.065 0.000 0.624 262 A CB -0.821 18.227 19.000 0.080 0.000 0.822 262 A HN 0.448 nan 8.150 nan 0.000 0.444 263 L N -0.709 120.512 121.223 -0.003 0.000 2.056 263 L HA -0.122 4.219 4.340 0.001 0.000 0.207 263 L C 2.485 179.316 176.870 -0.064 0.000 1.078 263 L CA 0.930 55.755 54.840 -0.024 0.000 0.749 263 L CB -0.449 41.586 42.059 -0.039 0.000 0.901 263 L HN 0.239 nan 8.230 nan 0.000 0.433 264 V N 0.019 119.843 119.914 -0.150 0.000 2.515 264 V HA -0.220 3.900 4.120 0.001 0.000 0.250 264 V C 2.681 178.759 176.094 -0.026 0.000 1.058 264 V CA 1.569 63.792 62.300 -0.128 0.000 1.064 264 V CB -0.841 30.861 31.823 -0.202 0.000 0.675 264 V HN 0.461 nan 8.190 nan 0.000 0.461 265 A N -0.380 122.445 122.820 0.009 0.000 2.070 265 A HA 0.211 4.531 4.320 0.001 0.000 0.220 265 A C 1.999 179.619 177.584 0.061 0.000 1.159 265 A CA 1.657 53.729 52.037 0.059 0.000 0.656 265 A CB -0.447 18.612 19.000 0.097 0.000 0.800 265 A HN 1.212 nan 8.150 nan 0.000 0.453 266 G N -3.149 105.676 108.800 0.042 0.000 2.173 266 G HA2 -0.132 3.829 3.960 0.001 0.000 0.142 266 G HA3 -0.132 3.829 3.960 0.001 0.000 0.142 266 G C -0.002 174.927 174.900 0.048 0.000 1.019 266 G CA -0.266 44.859 45.100 0.041 0.000 0.699 266 G HN 0.531 nan 8.290 nan 0.000 0.495 267 C N 1.619 120.955 119.300 0.060 0.000 2.637 267 C HA 0.401 4.862 4.460 0.001 0.000 0.418 267 C C 1.609 176.638 174.990 0.065 0.000 1.319 267 C CA -0.017 59.046 59.018 0.074 0.000 1.949 267 C CB 0.658 28.460 27.740 0.104 0.000 2.639 267 C HN 0.475 nan 8.230 nan 0.000 0.594 268 D N 1.349 121.785 120.400 0.059 0.000 2.183 268 D HA 0.038 4.679 4.640 0.001 0.000 0.205 268 D C 0.477 176.853 176.300 0.125 0.000 0.962 268 D CA 1.331 55.367 54.000 0.059 0.000 0.849 268 D CB 0.226 41.035 40.800 0.014 0.000 0.978 268 D HN 0.594 nan 8.370 nan 0.000 0.488 269 M N 0.578 120.299 119.600 0.202 0.000 2.518 269 M HA 0.452 4.933 4.480 0.001 0.000 0.300 269 M C -0.685 175.831 176.300 0.360 0.000 1.175 269 M CA -0.818 54.700 55.300 0.363 0.000 0.890 269 M CB 3.394 36.383 32.600 0.649 0.000 1.710 269 M HN -0.201 nan 8.290 nan 0.000 0.453 270 I N -0.179 120.603 120.570 0.352 0.000 2.689 270 I HA 0.728 4.899 4.170 0.001 0.000 0.299 270 I C -1.715 174.557 176.117 0.260 0.000 1.059 270 I CA -1.168 60.276 61.300 0.241 0.000 1.055 270 I CB 1.855 39.951 38.000 0.160 0.000 1.243 270 I HN 0.438 nan 8.210 nan 0.000 0.425 271 L N 6.215 127.517 121.223 0.131 0.000 2.325 271 L HA 0.577 4.918 4.340 0.001 0.000 0.281 271 L C -0.548 176.365 176.870 0.073 0.000 1.004 271 L CA -0.193 54.700 54.840 0.089 0.000 0.823 271 L CB 1.547 43.544 42.059 -0.103 0.000 1.236 271 L HN 0.528 nan 8.230 nan 0.000 0.415 272 I N 2.938 123.571 120.570 0.104 0.000 2.466 272 I HA 0.381 4.552 4.170 0.001 0.000 0.279 272 I C -0.826 175.343 176.117 0.086 0.000 1.033 272 I CA -0.214 61.127 61.300 0.069 0.000 1.123 272 I CB 1.311 39.346 38.000 0.059 0.000 1.237 272 I HN 0.527 nan 8.210 nan 0.000 0.460 273 C N 4.423 123.760 119.300 0.061 0.000 2.397 273 C HA 0.450 4.911 4.460 0.001 0.000 0.343 273 C C 1.159 176.141 174.990 -0.013 0.000 1.188 273 C CA -0.434 58.630 59.018 0.078 0.000 1.992 273 C CB 1.057 28.844 27.740 0.079 0.000 2.358 273 C HN 0.949 nan 8.230 nan 0.000 0.518 274 N N -0.035 118.650 118.700 -0.026 0.000 2.900 274 N HA -0.177 4.563 4.740 0.001 0.000 0.240 274 N C -0.526 174.964 175.510 -0.034 0.000 0.953 274 N CA 1.356 54.366 53.050 -0.068 0.000 0.950 274 N CB -0.945 37.459 38.487 -0.139 0.000 1.102 274 N HN 0.818 nan 8.380 nan 0.000 0.593 275 K N 0.161 120.556 120.400 -0.009 0.000 2.814 275 K HA 0.272 4.593 4.320 0.001 0.000 0.205 275 K C 0.737 177.342 176.600 0.008 0.000 1.093 275 K CA -0.565 55.719 56.287 -0.006 0.000 1.035 275 K CB 1.676 34.169 32.500 -0.012 0.000 1.220 275 K HN -0.098 nan 8.250 nan 0.000 0.576 276 R N 2.539 123.046 120.500 0.011 0.000 2.091 276 R HA -0.213 4.128 4.340 0.001 0.000 0.238 276 R C 1.728 178.033 176.300 0.008 0.000 1.136 276 R CA 2.469 58.578 56.100 0.015 0.000 0.959 276 R CB 0.032 30.341 30.300 0.016 0.000 0.856 276 R HN 0.692 nan 8.270 nan 0.000 0.437 277 E N -0.742 119.460 120.200 0.004 0.000 2.150 277 E HA -0.118 4.232 4.350 0.001 0.000 0.193 277 E C 1.776 178.376 176.600 0.001 0.000 0.985 277 E CA 1.201 57.602 56.400 0.002 0.000 0.814 277 E CB -0.328 29.372 29.700 0.001 0.000 0.752 277 E HN 0.351 nan 8.360 nan 0.000 0.466 278 A N 1.772 124.592 122.820 0.002 0.000 1.898 278 A HA 0.051 4.372 4.320 0.001 0.000 0.216 278 A C 2.558 180.144 177.584 0.003 0.000 1.181 278 A CA 1.642 53.681 52.037 0.003 0.000 0.620 278 A CB -0.891 18.111 19.000 0.003 0.000 0.819 278 A HN 0.429 nan 8.150 nan 0.000 0.442 279 A N -0.437 122.386 122.820 0.005 0.000 1.917 279 A HA -0.083 4.238 4.320 0.001 0.000 0.219 279 A C 2.240 179.804 177.584 -0.033 0.000 1.182 279 A CA 2.009 54.044 52.037 -0.002 0.000 0.633 279 A CB -1.037 17.969 19.000 0.010 0.000 0.819 279 A HN 0.418 nan 8.150 nan 0.000 0.448 280 V N -0.160 119.738 119.914 -0.027 0.000 2.343 280 V HA -0.269 3.851 4.120 0.001 0.000 0.247 280 V C 2.516 178.591 176.094 -0.031 0.000 1.051 280 V CA 2.323 64.601 62.300 -0.037 0.000 1.036 280 V CB -0.699 31.117 31.823 -0.011 0.000 0.654 280 V HN 0.772 nan 8.190 nan 0.000 0.451 281 E N -0.060 120.132 120.200 -0.012 0.000 2.085 281 E HA -0.200 4.151 4.350 0.001 0.000 0.194 281 E C 2.189 178.788 176.600 -0.003 0.000 0.994 281 E CA 1.704 58.103 56.400 -0.002 0.000 0.801 281 E CB -0.012 29.691 29.700 0.004 0.000 0.743 281 E HN 0.431 nan 8.360 nan 0.000 0.453 282 V N 0.982 120.892 119.914 -0.007 0.000 2.358 282 V HA -0.234 3.887 4.120 0.001 0.000 0.246 282 V C 2.347 178.428 176.094 -0.021 0.000 1.047 282 V CA 1.007 63.308 62.300 0.002 0.000 1.035 282 V CB -0.403 31.428 31.823 0.015 0.000 0.658 282 V HN 0.320 nan 8.190 nan 0.000 0.452 283 L N 0.203 121.372 121.223 -0.089 0.000 2.042 283 L HA -0.199 4.142 4.340 0.001 0.000 0.210 283 L C 2.179 179.014 176.870 -0.058 0.000 1.076 283 L CA 1.966 56.683 54.840 -0.204 0.000 0.749 283 L CB -1.388 40.364 42.059 -0.512 0.000 0.893 283 L HN 0.369 nan 8.230 nan 0.000 0.432 284 D N -1.434 118.959 120.400 -0.012 0.000 2.183 284 D HA -0.149 4.492 4.640 0.001 0.000 0.203 284 D C 2.030 178.358 176.300 0.047 0.000 0.969 284 D CA 0.679 54.707 54.000 0.047 0.000 0.842 284 D CB -0.160 40.661 40.800 0.036 0.000 0.957 284 D HN 0.396 nan 8.370 nan 0.000 0.484 285 N N 0.237 118.957 118.700 0.033 0.000 2.135 285 N HA -0.108 4.633 4.740 0.001 0.000 0.186 285 N C 0.410 175.952 175.510 0.055 0.000 1.027 285 N CA 0.267 53.340 53.050 0.039 0.000 0.849 285 N CB 0.105 38.613 38.487 0.035 0.000 1.002 285 N HN 0.024 nan 8.380 nan 0.000 0.425 286 L N 2.085 123.345 121.223 0.061 0.000 2.452 286 L HA 0.302 4.643 4.340 0.001 0.000 0.267 286 L C -1.716 175.203 176.870 0.082 0.000 1.188 286 L CA -1.498 53.388 54.840 0.077 0.000 0.821 286 L CB -0.193 41.911 42.059 0.074 0.000 1.102 286 L HN 0.125 nan 8.230 nan 0.000 0.470 287 P HA 0.039 nan 4.420 nan 0.000 0.269 287 P C -0.450 176.901 177.300 0.084 0.000 1.217 287 P CA -0.293 62.849 63.100 0.071 0.000 0.783 287 P CB 0.245 31.982 31.700 0.061 0.000 0.898 288 I N 2.369 122.984 120.570 0.075 0.000 2.581 288 I HA 0.063 4.234 4.170 0.001 0.000 0.285 288 I C 0.715 176.868 176.117 0.061 0.000 1.129 288 I CA 0.879 62.225 61.300 0.078 0.000 1.397 288 I CB -1.158 36.864 38.000 0.037 0.000 1.399 288 I HN 0.299 nan 8.210 nan 0.000 0.537 289 M N 5.844 125.487 119.600 0.071 0.000 2.528 289 M HA 0.451 4.932 4.480 0.001 0.000 0.321 289 M C -0.216 176.112 176.300 0.047 0.000 1.153 289 M CA -0.563 54.770 55.300 0.056 0.000 0.951 289 M CB 2.867 35.504 32.600 0.062 0.000 1.705 289 M HN 0.433 nan 8.290 nan 0.000 0.451 290 E N 1.227 121.448 120.200 0.035 0.000 2.266 290 E HA 0.572 4.923 4.350 0.001 0.000 0.268 290 E C -1.602 175.014 176.600 0.025 0.000 0.879 290 E CA -0.629 55.786 56.400 0.025 0.000 0.762 290 E CB 2.391 32.100 29.700 0.016 0.000 1.199 290 E HN 0.489 nan 8.360 nan 0.000 0.422 291 V N 6.225 126.153 119.914 0.024 0.000 2.313 291 V HA 0.194 4.315 4.120 0.001 0.000 0.262 291 V C -1.829 174.273 176.094 0.014 0.000 1.011 291 V CA -1.112 61.203 62.300 0.025 0.000 0.858 291 V CB 0.733 32.584 31.823 0.048 0.000 1.104 291 V HN 0.645 nan 8.190 nan 0.000 0.456 292 P HA -0.214 nan 4.420 nan 0.000 0.216 292 P C 1.620 178.918 177.300 -0.004 0.000 1.150 292 P CA 1.208 64.307 63.100 -0.001 0.000 0.837 292 P CB 0.248 31.946 31.700 -0.004 0.000 0.786 293 Q N 0.222 120.016 119.800 -0.010 0.000 2.439 293 Q HA -0.074 4.267 4.340 0.001 0.000 0.211 293 Q C 1.788 177.782 176.000 -0.009 0.000 0.978 293 Q CA 1.777 57.567 55.803 -0.021 0.000 0.897 293 Q CB -1.237 27.475 28.738 -0.042 0.000 0.956 293 Q HN 0.174 nan 8.270 nan 0.000 0.483 294 A N 1.360 124.188 122.820 0.013 0.000 2.121 294 A HA -0.131 4.190 4.320 0.001 0.000 0.218 294 A C 1.778 179.389 177.584 0.045 0.000 1.154 294 A CA 0.891 52.956 52.037 0.048 0.000 0.679 294 A CB -0.328 18.722 19.000 0.082 0.000 0.795 294 A HN 0.510 nan 8.150 nan 0.000 0.458 295 E N 0.041 120.253 120.200 0.019 0.000 2.267 295 E HA -0.151 4.200 4.350 0.001 0.000 0.197 295 E C 2.078 178.689 176.600 0.019 0.000 0.998 295 E CA 0.786 57.194 56.400 0.014 0.000 0.830 295 E CB -0.276 29.426 29.700 0.002 0.000 0.751 295 E HN 0.669 nan 8.360 nan 0.000 0.491 296 A N 0.847 123.676 122.820 0.016 0.000 2.076 296 A HA -0.142 4.179 4.320 0.001 0.000 0.220 296 A C 2.009 179.616 177.584 0.039 0.000 1.160 296 A CA 0.928 52.975 52.037 0.016 0.000 0.653 296 A CB -0.386 18.613 19.000 -0.001 0.000 0.801 296 A HN 0.178 nan 8.150 nan 0.000 0.455 297 L N -0.739 120.524 121.223 0.067 0.000 2.509 297 L HA 0.142 4.483 4.340 0.001 0.000 0.222 297 L C 0.265 177.185 176.870 0.083 0.000 1.123 297 L CA -0.305 54.600 54.840 0.108 0.000 0.856 297 L CB -0.412 41.772 42.059 0.208 0.000 0.985 297 L HN 0.258 nan 8.230 nan 0.000 0.456 298 L N 1.695 122.949 121.223 0.051 0.000 2.453 298 L HA 0.019 4.360 4.340 0.001 0.000 0.272 298 L C 0.800 177.679 176.870 0.014 0.000 1.182 298 L CA 0.027 54.882 54.840 0.025 0.000 0.858 298 L CB 0.241 42.304 42.059 0.007 0.000 1.120 298 L HN 0.188 nan 8.230 nan 0.000 0.474 299 K N 3.021 123.420 120.400 -0.002 0.000 2.436 299 K HA 0.089 4.410 4.320 0.001 0.000 0.275 299 K C -0.049 176.543 176.600 -0.014 0.000 0.999 299 K CA -0.449 55.829 56.287 -0.016 0.000 0.980 299 K CB 0.752 33.221 32.500 -0.052 0.000 0.919 299 K HN 0.375 nan 8.250 nan 0.000 0.484 300 K N 1.686 122.086 120.400 -0.000 0.000 2.404 300 K HA 0.072 4.393 4.320 0.001 0.000 0.194 300 K C 0.090 176.703 176.600 0.021 0.000 1.023 300 K CA 0.614 56.909 56.287 0.013 0.000 1.094 300 K CB 0.335 32.852 32.500 0.028 0.000 0.841 300 K HN 0.658 nan 8.250 nan 0.000 0.523 301 Q N -0.117 119.685 119.800 0.004 0.000 2.495 301 Q HA 0.371 4.712 4.340 0.001 0.000 0.287 301 Q C -1.240 174.701 176.000 -0.098 0.000 1.078 301 Q CA -0.669 55.153 55.803 0.032 0.000 0.793 301 Q CB 2.834 31.676 28.738 0.174 0.000 1.459 301 Q HN -0.058 nan 8.270 nan 0.000 0.422 302 Q N 1.659 121.424 119.800 -0.059 0.000 2.268 302 Q HA 0.590 4.931 4.340 0.001 0.000 0.266 302 Q C -1.932 174.043 176.000 -0.041 0.000 1.006 302 Q CA -0.430 55.266 55.803 -0.178 0.000 0.824 302 Q CB 1.246 29.939 28.738 -0.075 0.000 1.306 302 Q HN 0.568 nan 8.270 nan 0.000 0.424 303 F N -0.369 119.552 119.950 -0.049 0.000 2.770 303 F HA 0.630 5.159 4.527 0.003 0.000 0.313 303 F C -0.926 174.824 175.800 -0.084 0.000 1.154 303 F CA -0.987 56.980 58.000 -0.055 0.000 0.923 303 F CB 0.585 39.559 39.000 -0.044 0.000 1.301 303 F HN 0.363 nan 8.300 nan 0.000 0.449 304 S N 0.452 116.262 115.700 0.183 0.000 2.672 304 S HA 0.355 4.826 4.470 0.001 0.000 0.276 304 S C 0.255 174.934 174.600 0.131 0.000 1.207 304 S CA -0.331 57.899 58.200 0.051 0.000 1.002 304 S CB 1.079 64.279 63.200 0.000 0.000 0.998 304 S HN 0.776 nan 8.310 nan 0.000 0.542 305 Y N 1.852 122.039 120.300 -0.188 0.000 2.200 305 Y HA -0.010 4.541 4.550 0.001 0.000 0.290 305 Y C 2.680 178.420 175.900 -0.266 0.000 1.137 305 Y CA 1.340 59.293 58.100 -0.245 0.000 1.163 305 Y CB -1.134 37.132 38.460 -0.324 0.000 0.988 305 Y HN 0.768 nan 8.280 nan 0.000 0.518 306 S N 0.189 115.801 115.700 -0.146 0.000 2.365 306 S HA -0.247 4.224 4.470 0.001 0.000 0.225 306 S C 1.879 176.364 174.600 -0.193 0.000 1.039 306 S CA 1.802 59.873 58.200 -0.215 0.000 1.033 306 S CB -0.276 62.848 63.200 -0.127 0.000 0.887 306 S HN 0.567 nan 8.310 nan 0.000 0.447 307 E N 0.380 120.519 120.200 -0.102 0.000 2.077 307 E HA -0.138 4.213 4.350 0.001 0.000 0.193 307 E C 2.101 178.610 176.600 -0.152 0.000 0.989 307 E CA 0.936 57.285 56.400 -0.086 0.000 0.800 307 E CB -0.231 29.463 29.700 -0.009 0.000 0.746 307 E HN 0.257 nan 8.360 nan 0.000 0.452 308 L N 1.709 122.827 121.223 -0.175 0.000 2.046 308 L HA -0.184 4.157 4.340 0.001 0.000 0.208 308 L C 1.722 178.387 176.870 -0.342 0.000 1.077 308 L CA 1.875 56.562 54.840 -0.254 0.000 0.747 308 L CB -0.141 41.835 42.059 -0.138 0.000 0.896 308 L HN -0.109 nan 8.230 nan 0.000 0.432 309 K N -0.808 119.201 120.400 -0.652 0.000 2.362 309 K HA -0.087 4.234 4.320 0.001 0.000 0.200 309 K C 1.952 178.423 176.600 -0.215 0.000 1.046 309 K CA 0.889 56.671 56.287 -0.841 0.000 0.952 309 K CB -0.103 31.730 32.500 -1.110 0.000 0.753 309 K HN 0.347 nan 8.250 nan 0.000 0.466 310 R N 0.377 120.787 120.500 -0.151 0.000 2.280 310 R HA -0.005 4.336 4.340 0.001 0.000 0.207 310 R C -0.105 176.210 176.300 0.026 0.000 1.043 310 R CA 0.248 56.320 56.100 -0.046 0.000 1.006 310 R CB -0.112 30.152 30.300 -0.060 0.000 0.885 310 R HN -0.018 nan 8.270 nan 0.000 0.467 311 L N 1.347 122.617 121.223 0.078 0.000 2.319 311 L HA 0.042 4.383 4.340 0.001 0.000 0.280 311 L C 1.073 178.042 176.870 0.165 0.000 1.099 311 L CA 0.467 55.381 54.840 0.123 0.000 0.828 311 L CB 1.276 43.451 42.059 0.194 0.000 1.150 311 L HN -0.086 nan 8.230 nan 0.000 0.442 312 E N 1.486 121.732 120.200 0.077 0.000 2.171 312 E HA -0.233 4.118 4.350 0.001 0.000 0.197 312 E C 1.999 178.610 176.600 0.018 0.000 0.997 312 E CA 1.189 57.620 56.400 0.051 0.000 0.810 312 E CB -0.158 29.543 29.700 0.002 0.000 0.738 312 E HN 0.452 nan 8.360 nan 0.000 0.467 313 R N -0.762 119.711 120.500 -0.045 0.000 2.096 313 R HA -0.169 4.172 4.340 0.001 0.000 0.235 313 R C 1.916 178.153 176.300 -0.106 0.000 1.127 313 R CA 1.519 57.464 56.100 -0.259 0.000 0.968 313 R CB -0.359 29.577 30.300 -0.606 0.000 0.861 313 R HN 0.357 nan 8.270 nan 0.000 0.440 314 W N 1.356 122.713 121.300 0.095 0.000 2.409 314 W HA -0.121 4.543 4.660 0.006 0.000 0.299 314 W C 1.919 178.529 176.519 0.151 0.000 1.203 314 W CA 1.455 58.985 57.345 0.308 0.000 1.298 314 W CB -0.059 29.587 29.460 0.310 0.000 1.127 314 W HN 0.142 nan 8.180 nan 0.000 0.528 315 Q N -0.307 119.646 119.800 0.255 0.000 2.096 315 Q HA -0.280 4.061 4.340 0.001 0.000 0.204 315 Q C 2.290 178.207 176.000 -0.138 0.000 0.982 315 Q CA 1.814 57.659 55.803 0.070 0.000 0.850 315 Q CB -0.379 28.463 28.738 0.173 0.000 0.901 315 Q HN 0.317 nan 8.270 nan 0.000 0.422 316 Q N -0.169 119.574 119.800 -0.095 0.000 2.033 316 Q HA -0.033 4.308 4.340 0.001 0.000 0.196 316 Q C 2.204 178.124 176.000 -0.134 0.000 0.970 316 Q CA 1.376 57.118 55.803 -0.103 0.000 0.828 316 Q CB -0.464 28.224 28.738 -0.083 0.000 0.895 316 Q HN 0.377 nan 8.270 nan 0.000 0.440 317 A N 1.761 124.492 122.820 -0.148 0.000 1.883 317 A HA -0.225 4.096 4.320 0.001 0.000 0.217 317 A C 2.455 179.953 177.584 -0.143 0.000 1.186 317 A CA 2.513 54.497 52.037 -0.088 0.000 0.624 317 A CB -0.821 18.195 19.000 0.027 0.000 0.822 317 A HN 0.507 nan 8.150 nan 0.000 0.444 318 S N 0.425 115.894 115.700 -0.386 0.000 2.359 318 S HA -0.081 4.390 4.470 0.001 0.000 0.224 318 S C 2.134 176.601 174.600 -0.222 0.000 1.035 318 S CA 1.674 59.615 58.200 -0.431 0.000 1.018 318 S CB -0.911 61.670 63.200 -1.032 0.000 0.876 318 S HN 1.012 nan 8.310 nan 0.000 0.448 319 A N 2.602 125.296 122.820 -0.210 0.000 1.902 319 A HA -0.081 4.240 4.320 0.001 0.000 0.217 319 A C 2.106 179.663 177.584 -0.045 0.000 1.181 319 A CA 1.575 53.551 52.037 -0.101 0.000 0.623 319 A CB -1.111 17.838 19.000 -0.084 0.000 0.818 319 A HN 0.741 nan 8.150 nan 0.000 0.443 320 N N -0.766 117.912 118.700 -0.036 0.000 2.188 320 N HA -0.111 4.630 4.740 0.001 0.000 0.184 320 N C 1.678 177.225 175.510 0.062 0.000 1.018 320 N CA 1.318 54.377 53.050 0.016 0.000 0.858 320 N CB -0.170 38.334 38.487 0.028 0.000 0.989 320 N HN 0.290 nan 8.380 nan 0.000 0.426 321 M N 0.524 120.164 119.600 0.066 0.000 2.175 321 M HA -0.102 4.378 4.480 0.001 0.000 0.264 321 M C 2.143 178.493 176.300 0.083 0.000 1.063 321 M CA 1.388 56.756 55.300 0.114 0.000 1.119 321 M CB -0.981 31.694 32.600 0.126 0.000 1.377 321 M HN 0.103 nan 8.290 nan 0.000 0.415 322 Q N 0.511 120.337 119.800 0.043 0.000 2.079 322 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 322 Q C 2.112 178.132 176.000 0.033 0.000 0.974 322 Q CA 1.672 57.498 55.803 0.037 0.000 0.840 322 Q CB -0.152 28.598 28.738 0.019 0.000 0.898 322 Q HN 0.362 nan 8.270 nan 0.000 0.430 323 R N -0.551 119.962 120.500 0.022 0.000 2.083 323 R HA -0.150 4.191 4.340 0.001 0.000 0.237 323 R C 2.174 178.476 176.300 0.004 0.000 1.137 323 R CA 1.421 57.522 56.100 0.001 0.000 0.951 323 R CB -0.623 29.675 30.300 -0.004 0.000 0.851 323 R HN 0.294 nan 8.270 nan 0.000 0.434 324 L N 1.270 122.532 121.223 0.066 0.000 2.046 324 L HA -0.141 4.200 4.340 0.001 0.000 0.208 324 L C 2.032 179.023 176.870 0.202 0.000 1.077 324 L CA 1.555 56.474 54.840 0.130 0.000 0.747 324 L CB -0.415 41.778 42.059 0.223 0.000 0.896 324 L HN 0.122 nan 8.230 nan 0.000 0.432 325 I N -0.415 120.275 120.570 0.201 0.000 2.127 325 I HA -0.330 3.841 4.170 0.001 0.000 0.241 325 I C 2.374 178.590 176.117 0.164 0.000 1.075 325 I CA 1.693 63.148 61.300 0.258 0.000 1.334 325 I CB -0.294 37.780 38.000 0.122 0.000 1.040 325 I HN 0.343 nan 8.210 nan 0.000 0.405 326 E N -0.056 120.173 120.200 0.048 0.000 2.204 326 E HA -0.299 4.052 4.350 0.001 0.000 0.195 326 E C 2.092 178.621 176.600 -0.118 0.000 0.990 326 E CA 0.871 57.260 56.400 -0.018 0.000 0.821 326 E CB -0.126 29.559 29.700 -0.025 0.000 0.750 326 E HN 0.512 nan 8.360 nan 0.000 0.477 327 Q N -0.409 119.255 119.800 -0.227 0.000 2.167 327 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 327 Q C 0.832 176.361 176.000 -0.785 0.000 0.970 327 Q CA 1.245 56.712 55.803 -0.560 0.000 0.855 327 Q CB 0.194 28.460 28.738 -0.786 0.000 0.911 327 Q HN 0.295 nan 8.270 nan 0.000 0.438 328 F N -0.609 119.186 119.950 -0.260 0.000 2.798 328 F HA 0.210 4.736 4.527 -0.002 0.000 0.328 328 F C 0.848 176.475 175.800 -0.288 0.000 1.098 328 F CA -0.663 57.063 58.000 -0.457 0.000 1.172 328 F CB 0.725 39.088 39.000 -1.063 0.000 1.072 328 F HN -0.050 nan 8.300 nan 0.000 0.555 329 S N 0.000 115.743 115.700 0.071 0.000 2.498 329 S HA 0.000 4.471 4.470 0.001 0.000 0.327 329 S CA 0.000 58.289 58.200 0.148 0.000 1.107 329 S CB 0.000 63.282 63.200 0.137 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517