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 1nkk_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEARLL LPRDVVEHWL HAQXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRXXXXXX XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQRXX DATA SEQUENCE XXXXXXXGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.280 176.300 -0.033 0.000 2.045 4 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 5 E N 0.696 120.878 120.200 -0.030 0.000 2.371 5 E HA -0.003 4.347 4.350 0.000 0.000 0.194 5 E C 1.232 177.811 176.600 -0.035 0.000 1.012 5 E CA 0.711 57.094 56.400 -0.029 0.000 0.860 5 E CB 0.373 30.059 29.700 -0.023 0.000 0.811 5 E HN 0.371 nan 8.360 nan 0.000 0.502 6 Q N -0.183 119.594 119.800 -0.039 0.000 2.436 6 Q HA -0.041 4.300 4.340 0.000 0.000 0.209 6 Q C 1.646 177.613 176.000 -0.057 0.000 0.965 6 Q CA 0.789 56.564 55.803 -0.045 0.000 0.910 6 Q CB 0.008 28.719 28.738 -0.045 0.000 0.980 6 Q HN 0.270 nan 8.270 nan 0.000 0.491 7 Q N -0.986 118.780 119.800 -0.056 0.000 2.391 7 Q HA 0.112 4.452 4.340 0.000 0.000 0.211 7 Q C 1.869 177.832 176.000 -0.063 0.000 0.908 7 Q CA 0.637 56.399 55.803 -0.068 0.000 0.920 7 Q CB 0.225 28.923 28.738 -0.068 0.000 1.056 7 Q HN 0.308 nan 8.270 nan 0.000 0.523 8 S N 1.373 117.044 115.700 -0.049 0.000 2.383 8 S HA -0.201 4.269 4.470 0.000 0.000 0.227 8 S C 1.975 176.550 174.600 -0.042 0.000 1.026 8 S CA 1.647 59.822 58.200 -0.041 0.000 0.981 8 S CB 0.077 63.259 63.200 -0.030 0.000 0.818 8 S HN 0.499 nan 8.310 nan 0.000 0.472 9 Q N -0.161 119.613 119.800 -0.045 0.000 2.354 9 Q HA 0.351 4.692 4.340 0.000 0.000 0.203 9 Q C 2.032 177.995 176.000 -0.061 0.000 0.933 9 Q CA 0.925 56.701 55.803 -0.045 0.000 0.901 9 Q CB -0.445 28.268 28.738 -0.042 0.000 1.007 9 Q HN 0.470 nan 8.270 nan 0.000 0.495 10 A N 1.546 124.321 122.820 -0.075 0.000 1.969 10 A HA -0.028 4.293 4.320 0.000 0.000 0.218 10 A C 1.991 179.512 177.584 -0.106 0.000 1.169 10 A CA 1.298 53.276 52.037 -0.098 0.000 0.635 10 A CB -0.415 18.520 19.000 -0.109 0.000 0.810 10 A HN 0.490 nan 8.150 nan 0.000 0.445 11 V N -3.370 116.488 119.914 -0.092 0.000 3.331 11 V HA 0.656 4.777 4.120 0.000 0.000 0.332 11 V C 0.730 176.786 176.094 -0.064 0.000 1.341 11 V CA -0.417 61.827 62.300 -0.094 0.000 1.218 11 V CB -1.379 30.389 31.823 -0.092 0.000 1.152 11 V HN 0.514 nan 8.190 nan 0.000 0.445 12 A N 1.908 124.696 122.820 -0.053 0.000 2.287 12 A HA 0.716 5.036 4.320 0.000 0.000 0.273 12 A C -1.916 175.650 177.584 -0.029 0.000 1.091 12 A CA -1.562 50.457 52.037 -0.030 0.000 0.817 12 A CB -0.213 18.776 19.000 -0.019 0.000 1.069 12 A HN 0.444 nan 8.150 nan 0.000 0.492 13 P HA 0.174 nan 4.420 nan 0.000 0.266 13 P C -0.846 176.427 177.300 -0.045 0.000 1.193 13 P CA 0.263 63.329 63.100 -0.056 0.000 0.770 13 P CB 0.475 32.133 31.700 -0.070 0.000 0.836 14 V N 3.636 123.495 119.914 -0.092 0.000 2.588 14 V HA 0.266 4.386 4.120 0.000 0.000 0.304 14 V C -0.337 175.702 176.094 -0.092 0.000 1.042 14 V CA -0.591 61.712 62.300 0.005 0.000 0.877 14 V CB 1.220 33.088 31.823 0.075 0.000 0.996 14 V HN 0.392 nan 8.190 nan 0.000 0.425 15 Y N 2.791 123.118 120.300 0.044 0.000 2.335 15 Y HA 0.666 5.216 4.550 0.001 0.000 0.323 15 Y C 0.247 176.158 175.900 0.019 0.000 1.224 15 Y CA -0.364 57.733 58.100 -0.006 0.000 1.241 15 Y CB 1.855 40.275 38.460 -0.067 0.000 1.235 15 Y HN 0.417 nan 8.280 nan 0.000 0.492 16 V N 2.006 121.927 119.914 0.012 0.000 2.760 16 V HA 0.928 5.048 4.120 0.000 0.000 0.309 16 V C -0.583 175.405 176.094 -0.178 0.000 1.077 16 V CA -0.212 61.949 62.300 -0.233 0.000 0.910 16 V CB 1.643 33.174 31.823 -0.485 0.000 1.008 16 V HN 0.863 nan 8.190 nan 0.000 0.424 17 G N 2.986 111.681 108.800 -0.176 0.000 2.619 17 G HA2 0.914 4.874 3.960 0.000 0.000 0.296 17 G HA3 0.914 4.874 3.960 0.000 0.000 0.296 17 G C -0.402 174.196 174.900 -0.504 0.000 1.334 17 G CA -0.267 44.648 45.100 -0.309 0.000 0.934 17 G HN 1.645 nan 8.290 nan 0.000 0.476 18 G N -1.216 106.749 108.800 -1.392 0.000 2.321 18 G HA2 0.466 4.427 3.960 0.000 0.000 0.298 18 G HA3 0.466 4.427 3.960 0.000 0.000 0.298 18 G C -1.630 172.455 174.900 -1.359 0.000 1.385 18 G CA -0.962 43.493 45.100 -1.074 0.000 0.856 18 G HN 0.544 nan 8.290 nan 0.000 0.584 19 F N 0.364 120.001 119.950 -0.520 0.000 2.394 19 F HA 0.490 5.017 4.527 0.000 0.000 0.340 19 F C 1.648 177.317 175.800 -0.217 0.000 1.105 19 F CA -0.604 57.209 58.000 -0.312 0.000 1.124 19 F CB 1.601 40.552 39.000 -0.082 0.000 1.145 19 F HN 0.247 nan 8.300 nan 0.000 0.505 20 L N 2.473 123.669 121.223 -0.044 0.000 2.446 20 L HA 0.359 4.699 4.340 0.000 0.000 0.219 20 L C 0.615 177.517 176.870 0.053 0.000 1.116 20 L CA 0.231 55.062 54.840 -0.014 0.000 0.844 20 L CB -0.195 41.835 42.059 -0.048 0.000 0.970 20 L HN 0.695 nan 8.230 nan 0.000 0.457 21 A N -0.425 122.427 122.820 0.053 0.000 2.594 21 A HA 0.666 4.987 4.320 0.000 0.000 0.296 21 A C -1.180 176.330 177.584 -0.123 0.000 1.061 21 A CA -0.685 51.356 52.037 0.007 0.000 0.689 21 A CB 1.406 20.429 19.000 0.038 0.000 1.280 21 A HN -0.084 nan 8.150 nan 0.000 0.406 22 R N 1.465 121.884 120.500 -0.134 0.000 2.393 22 R HA 0.375 4.715 4.340 0.000 0.000 0.315 22 R C -0.392 175.829 176.300 -0.133 0.000 0.952 22 R CA -0.416 55.546 56.100 -0.230 0.000 0.842 22 R CB 0.835 31.043 30.300 -0.153 0.000 1.163 22 R HN 0.826 nan 8.270 nan 0.000 0.450 23 Y N 0.848 121.163 120.300 0.024 0.000 2.352 23 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 23 Y C 1.752 177.657 175.900 0.009 0.000 1.136 23 Y CA 0.972 59.084 58.100 0.021 0.000 1.227 23 Y CB -0.017 38.457 38.460 0.023 0.000 0.991 23 Y HN 0.536 nan 8.280 nan 0.000 0.545 24 D N -0.613 119.856 120.400 0.116 0.000 2.319 24 D HA -0.041 4.599 4.640 0.000 0.000 0.230 24 D C -0.182 176.151 176.300 0.055 0.000 1.094 24 D CA 0.266 54.309 54.000 0.070 0.000 0.856 24 D CB 0.058 40.878 40.800 0.033 0.000 0.915 24 D HN 0.200 nan 8.370 nan 0.000 0.517 25 Q N 0.609 120.446 119.800 0.061 0.000 2.333 25 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 25 Q C -0.861 175.179 176.000 0.067 0.000 1.007 25 Q CA -0.447 55.399 55.803 0.071 0.000 0.810 25 Q CB 2.248 31.032 28.738 0.077 0.000 1.264 25 Q HN -0.035 nan 8.270 nan 0.000 0.452 26 S N 4.161 119.895 115.700 0.057 0.000 2.474 26 S HA 0.378 4.849 4.470 0.000 0.000 0.276 26 S C -2.131 172.491 174.600 0.037 0.000 1.227 26 S CA -0.881 57.345 58.200 0.044 0.000 1.050 26 S CB 0.306 63.526 63.200 0.033 0.000 0.939 26 S HN 0.303 nan 8.310 nan 0.000 0.490 27 P HA 0.128 nan 4.420 nan 0.000 0.267 27 P C 0.050 177.364 177.300 0.023 0.000 1.205 27 P CA -0.398 62.724 63.100 0.036 0.000 0.765 27 P CB 0.396 32.122 31.700 0.044 0.000 0.828 28 D N 1.257 121.667 120.400 0.015 0.000 2.338 28 D HA -0.046 4.595 4.640 0.000 0.000 0.239 28 D C -0.292 176.015 176.300 0.013 0.000 1.095 28 D CA 0.386 54.390 54.000 0.007 0.000 0.888 28 D CB -0.179 40.620 40.800 -0.003 0.000 0.899 28 D HN 0.464 nan 8.370 nan 0.000 0.525 29 E N -0.914 119.298 120.200 0.020 0.000 2.343 29 E HA 0.463 4.813 4.350 0.000 0.000 0.286 29 E C -0.084 176.531 176.600 0.026 0.000 0.915 29 E CA -0.584 55.829 56.400 0.022 0.000 0.784 29 E CB 1.935 31.649 29.700 0.024 0.000 1.251 29 E HN -0.050 nan 8.360 nan 0.000 0.407 30 A N 2.780 125.613 122.820 0.022 0.000 1.948 30 A HA -0.240 4.080 4.320 0.000 0.000 0.220 30 A C 1.814 179.416 177.584 0.030 0.000 1.177 30 A CA 1.507 53.558 52.037 0.022 0.000 0.636 30 A CB -0.304 18.706 19.000 0.016 0.000 0.815 30 A HN 0.585 nan 8.150 nan 0.000 0.449 31 R N -0.838 119.682 120.500 0.033 0.000 2.241 31 R HA 0.035 4.376 4.340 0.000 0.000 0.224 31 R C 1.284 177.618 176.300 0.057 0.000 1.101 31 R CA 0.921 57.045 56.100 0.042 0.000 0.995 31 R CB -0.318 30.003 30.300 0.035 0.000 0.870 31 R HN 0.518 nan 8.270 nan 0.000 0.463 32 L N 0.561 121.817 121.223 0.055 0.000 2.592 32 L HA 0.095 4.435 4.340 0.000 0.000 0.227 32 L C 0.288 177.202 176.870 0.073 0.000 1.127 32 L CA -0.293 54.589 54.840 0.069 0.000 0.884 32 L CB 0.082 42.179 42.059 0.063 0.000 1.065 32 L HN 0.066 nan 8.230 nan 0.000 0.457 33 L N 1.274 122.531 121.223 0.056 0.000 2.485 33 L HA 0.028 4.368 4.340 0.000 0.000 0.275 33 L C -0.184 176.716 176.870 0.050 0.000 1.207 33 L CA 0.710 55.579 54.840 0.048 0.000 0.855 33 L CB 0.997 43.070 42.059 0.023 0.000 1.114 33 L HN 0.046 nan 8.230 nan 0.000 0.485 34 L N 6.007 127.266 121.223 0.061 0.000 2.408 34 L HA 0.349 4.689 4.340 0.000 0.000 0.260 34 L C -2.410 174.532 176.870 0.119 0.000 1.305 34 L CA -0.626 54.243 54.840 0.049 0.000 0.850 34 L CB 1.183 43.319 42.059 0.129 0.000 1.004 34 L HN 0.369 nan 8.230 nan 0.000 0.506 35 P HA 0.200 nan 4.420 nan 0.000 0.274 35 P C 0.550 177.700 177.300 -0.251 0.000 1.231 35 P CA -0.451 62.605 63.100 -0.073 0.000 0.790 35 P CB 1.141 32.764 31.700 -0.128 0.000 0.951 36 R N 2.058 122.061 120.500 -0.829 0.000 2.154 36 R HA -0.251 4.089 4.340 0.000 0.000 0.248 36 R C 1.295 177.408 176.300 -0.311 0.000 1.155 36 R CA 2.715 58.269 56.100 -0.910 0.000 0.979 36 R CB -0.678 28.847 30.300 -1.291 0.000 0.869 36 R HN 0.562 nan 8.270 nan 0.000 0.452 37 D N -0.575 119.665 120.400 -0.267 0.000 2.084 37 D HA -0.165 4.475 4.640 0.000 0.000 0.194 37 D C 1.831 178.032 176.300 -0.165 0.000 0.990 37 D CA 1.439 55.344 54.000 -0.159 0.000 0.826 37 D CB -0.403 40.283 40.800 -0.188 0.000 0.971 37 D HN 0.119 nan 8.370 nan 0.000 0.453 38 V N 0.725 120.448 119.914 -0.319 0.000 2.295 38 V HA -0.233 3.887 4.120 0.000 0.000 0.246 38 V C 2.689 178.464 176.094 -0.531 0.000 1.049 38 V CA 1.357 63.303 62.300 -0.590 0.000 1.024 38 V CB -0.534 30.791 31.823 -0.831 0.000 0.648 38 V HN 0.201 nan 8.190 nan 0.000 0.447 39 V N 0.132 119.916 119.914 -0.216 0.000 2.252 39 V HA -0.325 3.795 4.120 0.000 0.000 0.249 39 V C 2.417 178.682 176.094 0.284 0.000 1.056 39 V CA 2.374 64.782 62.300 0.179 0.000 1.022 39 V CB -0.799 31.226 31.823 0.336 0.000 0.641 39 V HN 0.614 nan 8.190 nan 0.000 0.445 40 E N -1.048 119.258 120.200 0.176 0.000 2.150 40 E HA -0.209 4.142 4.350 0.000 0.000 0.193 40 E C 2.167 178.900 176.600 0.223 0.000 0.985 40 E CA 1.309 57.823 56.400 0.191 0.000 0.814 40 E CB -0.162 29.602 29.700 0.106 0.000 0.752 40 E HN 0.708 nan 8.360 nan 0.000 0.466 41 H N -0.728 118.399 119.070 0.096 0.000 2.307 41 H HA -0.108 4.449 4.556 0.001 0.000 0.303 41 H C 1.513 177.048 175.328 0.345 0.000 1.073 41 H CA 1.364 57.514 56.048 0.168 0.000 1.338 41 H CB -0.157 29.650 29.762 0.075 0.000 1.389 41 H HN 0.210 nan 8.280 nan 0.000 0.503 42 W N 0.982 122.409 121.300 0.212 0.000 2.317 42 W HA -0.166 4.494 4.660 -0.000 0.000 0.318 42 W C 2.309 178.966 176.519 0.230 0.000 1.227 42 W CA 0.924 58.318 57.345 0.081 0.000 1.269 42 W CB -1.284 28.059 29.460 -0.196 0.000 1.155 42 W HN 0.192 nan 8.180 nan 0.000 0.484 43 L N -0.861 120.744 121.223 0.637 0.000 2.129 43 L HA -0.291 4.049 4.340 0.000 0.000 0.212 43 L C 2.426 179.481 176.870 0.309 0.000 1.087 43 L CA 1.995 57.125 54.840 0.482 0.000 0.757 43 L CB -0.918 41.358 42.059 0.363 0.000 0.896 43 L HN 0.112 nan 8.230 nan 0.000 0.434 44 H N -0.435 118.749 119.070 0.190 0.000 2.372 44 H HA -0.010 4.546 4.556 0.000 0.000 0.301 44 H C 2.130 177.516 175.328 0.095 0.000 1.065 44 H CA 1.233 57.338 56.048 0.095 0.000 1.364 44 H CB 0.123 29.889 29.762 0.008 0.000 1.406 44 H HN 0.221 nan 8.280 nan 0.000 0.521 45 A N 0.448 123.311 122.820 0.072 0.000 1.978 45 A HA -0.096 4.224 4.320 0.000 0.000 0.220 45 A C 1.292 178.849 177.584 -0.045 0.000 1.170 45 A CA 1.554 53.588 52.037 -0.004 0.000 0.636 45 A CB -0.392 18.672 19.000 0.106 0.000 0.810 45 A HN 0.775 nan 8.150 nan 0.000 0.448 56 A N 0.918 123.753 122.820 0.025 0.000 2.366 56 A HA 0.728 5.049 4.320 0.000 0.000 0.272 56 A C -0.386 177.250 177.584 0.086 0.000 1.135 56 A CA -0.290 51.787 52.037 0.067 0.000 0.804 56 A CB -0.052 18.991 19.000 0.072 0.000 1.064 56 A HN 0.938 nan 8.150 nan 0.000 0.499 57 L N 4.741 126.023 121.223 0.097 0.000 2.525 57 L HA 0.182 4.523 4.340 0.000 0.000 0.278 57 L C -1.539 175.397 176.870 0.110 0.000 1.218 57 L CA -0.614 54.287 54.840 0.102 0.000 0.878 57 L CB -0.171 41.946 42.059 0.096 0.000 1.127 57 L HN 0.523 nan 8.230 nan 0.000 0.492 58 P HA 0.093 nan 4.420 nan 0.000 0.274 58 P C -0.882 176.436 177.300 0.031 0.000 1.237 58 P CA -0.386 62.753 63.100 0.065 0.000 0.793 58 P CB 0.986 32.705 31.700 0.032 0.000 0.977 59 L N 2.800 124.007 121.223 -0.026 0.000 2.319 59 L HA 0.314 4.654 4.340 0.000 0.000 0.281 59 L C 0.315 177.093 176.870 -0.153 0.000 1.005 59 L CA -0.513 54.275 54.840 -0.086 0.000 0.828 59 L CB 1.047 43.039 42.059 -0.111 0.000 1.227 59 L HN 0.542 nan 8.230 nan 0.000 0.415 60 N N 4.299 122.876 118.700 -0.205 0.000 2.545 60 N HA 0.512 5.252 4.740 0.000 0.000 0.289 60 N C -1.043 174.287 175.510 -0.299 0.000 1.279 60 N CA -0.807 52.090 53.050 -0.253 0.000 0.824 60 N CB 1.272 39.582 38.487 -0.296 0.000 1.395 60 N HN 0.154 nan 8.380 nan 0.000 0.526 61 I N 1.311 121.708 120.570 -0.288 0.000 2.315 61 I HA 0.253 4.423 4.170 0.000 0.000 0.291 61 I C 0.480 176.478 176.117 -0.199 0.000 1.006 61 I CA -0.081 61.020 61.300 -0.331 0.000 1.265 61 I CB -0.024 37.810 38.000 -0.277 0.000 1.387 61 I HN 0.796 nan 8.210 nan 0.000 0.475 62 N N 5.882 124.465 118.700 -0.195 0.000 2.708 62 N HA -0.278 4.462 4.740 0.000 0.000 0.251 62 N C 0.561 176.091 175.510 0.032 0.000 1.017 62 N CA 0.998 54.010 53.050 -0.064 0.000 0.742 62 N CB -0.952 37.568 38.487 0.054 0.000 0.943 62 N HN 0.741 nan 8.380 nan 0.000 0.539 63 H N -3.082 115.975 119.070 -0.023 0.000 3.211 63 H HA -0.203 4.353 4.556 0.001 0.000 0.240 63 H C -0.249 175.025 175.328 -0.090 0.000 1.148 63 H CA 1.312 57.352 56.048 -0.014 0.000 1.160 63 H CB -1.423 28.412 29.762 0.121 0.000 1.232 63 H HN 0.536 nan 8.280 nan 0.000 0.321 64 D N 1.632 122.018 120.400 -0.024 0.000 2.339 64 D HA 0.065 4.706 4.640 0.000 0.000 0.256 64 D C 1.068 177.294 176.300 -0.124 0.000 1.214 64 D CA 0.280 54.249 54.000 -0.052 0.000 0.877 64 D CB 0.518 41.282 40.800 -0.061 0.000 1.111 64 D HN 0.520 nan 8.370 nan 0.000 0.478 65 D N 1.018 121.355 120.400 -0.105 0.000 2.378 65 D HA -0.147 4.493 4.640 0.000 0.000 0.227 65 D C 1.255 177.483 176.300 -0.120 0.000 1.012 65 D CA 1.027 54.953 54.000 -0.125 0.000 0.905 65 D CB 0.194 40.952 40.800 -0.070 0.000 0.895 65 D HN 0.333 nan 8.370 nan 0.000 0.532 66 T N -4.120 110.352 114.554 -0.138 0.000 3.022 66 T HA 0.344 4.695 4.350 0.000 0.000 0.250 66 T C 1.307 175.833 174.700 -0.291 0.000 1.060 66 T CA 0.005 61.998 62.100 -0.179 0.000 1.013 66 T CB 0.324 69.089 68.868 -0.173 0.000 0.982 66 T HN 0.155 nan 8.240 nan 0.000 0.508 67 A N 1.763 124.429 122.820 -0.257 0.000 3.282 67 A HA 0.656 4.976 4.320 0.000 0.000 0.287 67 A C 0.158 177.699 177.584 -0.072 0.000 1.366 67 A CA -0.535 51.344 52.037 -0.262 0.000 1.069 67 A CB -0.449 18.463 19.000 -0.146 0.000 1.109 67 A HN 0.364 nan 8.150 nan 0.000 0.638 68 V N 1.186 121.070 119.914 -0.050 0.000 2.488 68 V HA 0.156 4.276 4.120 0.000 0.000 0.277 68 V C 1.347 177.449 176.094 0.014 0.000 1.046 68 V CA 0.509 62.779 62.300 -0.050 0.000 0.986 68 V CB 1.137 32.934 31.823 -0.044 0.000 0.989 68 V HN 0.641 nan 8.190 nan 0.000 0.475 69 V N 1.567 121.397 119.914 -0.140 0.000 3.604 69 V HA 0.792 4.912 4.120 0.000 0.000 0.277 69 V C 0.672 176.706 176.094 -0.100 0.000 1.399 69 V CA 0.926 63.092 62.300 -0.224 0.000 1.034 69 V CB 0.032 31.445 31.823 -0.683 0.000 0.824 69 V HN 0.988 nan 8.190 nan 0.000 0.439 70 G N 0.280 109.039 108.800 -0.068 0.000 2.474 70 G HA2 0.509 4.470 3.960 0.000 0.000 0.234 70 G HA3 0.509 4.470 3.960 0.000 0.000 0.234 70 G C -1.332 173.588 174.900 0.034 0.000 1.204 70 G CA -0.012 45.073 45.100 -0.025 0.000 0.939 70 G HN 0.933 nan 8.290 nan 0.000 0.491 71 H N -1.556 117.481 119.070 -0.055 0.000 3.008 71 H HA 0.657 5.213 4.556 0.000 0.000 0.354 71 H C -1.535 173.777 175.328 -0.026 0.000 1.252 71 H CA -0.809 55.222 56.048 -0.029 0.000 1.117 71 H CB 1.366 31.123 29.762 -0.008 0.000 1.857 71 H HN 0.469 nan 8.280 nan 0.000 0.547 72 V N 2.081 122.022 119.914 0.044 0.000 2.405 72 V HA 0.199 4.319 4.120 0.000 0.000 0.264 72 V C 1.408 177.576 176.094 0.124 0.000 1.048 72 V CA 0.527 62.826 62.300 -0.001 0.000 0.966 72 V CB 0.178 32.006 31.823 0.008 0.000 1.015 72 V HN 0.980 nan 8.190 nan 0.000 0.477 73 A N 4.548 127.415 122.820 0.077 0.000 2.016 73 A HA 0.627 4.947 4.320 0.000 0.000 0.217 73 A C 1.056 178.780 177.584 0.234 0.000 1.162 73 A CA 1.034 53.219 52.037 0.247 0.000 0.662 73 A CB 0.121 19.284 19.000 0.270 0.000 0.812 73 A HN 1.224 nan 8.150 nan 0.000 0.450 74 A N -1.020 121.897 122.820 0.162 0.000 2.577 74 A HA 0.668 4.988 4.320 0.000 0.000 0.297 74 A C -0.932 176.687 177.584 0.059 0.000 1.060 74 A CA -0.409 51.709 52.037 0.136 0.000 0.697 74 A CB 0.788 19.917 19.000 0.215 0.000 1.281 74 A HN 0.121 nan 8.150 nan 0.000 0.402 75 M N 1.380 120.994 119.600 0.023 0.000 2.393 75 M HA 0.585 5.065 4.480 0.000 0.000 0.299 75 M C -0.990 175.317 176.300 0.012 0.000 1.103 75 M CA -0.502 54.778 55.300 -0.033 0.000 0.910 75 M CB 2.295 34.813 32.600 -0.135 0.000 1.659 75 M HN 0.848 nan 8.290 nan 0.000 0.445 76 Q N 1.490 121.308 119.800 0.030 0.000 2.280 76 Q HA 0.353 4.694 4.340 0.000 0.000 0.259 76 Q C -1.405 174.650 176.000 0.091 0.000 0.964 76 Q CA -0.161 55.675 55.803 0.054 0.000 0.844 76 Q CB 2.338 31.095 28.738 0.031 0.000 1.334 76 Q HN 0.696 nan 8.270 nan 0.000 0.423 77 S N 3.046 118.825 115.700 0.131 0.000 2.499 77 S HA 0.703 5.173 4.470 0.000 0.000 0.275 77 S C -0.159 174.557 174.600 0.193 0.000 1.257 77 S CA 0.066 58.396 58.200 0.217 0.000 1.050 77 S CB -0.094 63.254 63.200 0.248 0.000 0.937 77 S HN 0.673 nan 8.310 nan 0.000 0.490 78 V N 3.768 123.828 119.914 0.243 0.000 3.156 78 V HA 0.633 4.754 4.120 0.000 0.000 0.311 78 V C 1.490 177.741 176.094 0.261 0.000 1.208 78 V CA -1.038 61.379 62.300 0.195 0.000 1.063 78 V CB 1.061 32.965 31.823 0.135 0.000 1.098 78 V HN 0.890 nan 8.190 nan 0.000 0.452 79 R N 0.042 120.650 120.500 0.181 0.000 2.134 79 R HA -0.220 4.120 4.340 0.000 0.000 0.248 79 R C 1.061 177.493 176.300 0.220 0.000 1.143 79 R CA 2.986 59.187 56.100 0.168 0.000 0.957 79 R CB -0.278 30.083 30.300 0.101 0.000 0.867 79 R HN 0.966 nan 8.270 nan 0.000 0.441 80 D N -1.453 119.048 120.400 0.169 0.000 2.363 80 D HA 0.284 4.925 4.640 0.000 0.000 0.214 80 D C 0.229 176.440 176.300 -0.147 0.000 1.093 80 D CA 0.660 54.688 54.000 0.046 0.000 0.837 80 D CB 1.397 42.136 40.800 -0.103 0.000 0.948 80 D HN 0.499 nan 8.370 nan 0.000 0.507 81 G N 0.038 108.738 108.800 -0.168 0.000 2.343 81 G HA2 0.226 4.186 3.960 0.000 0.000 0.289 81 G HA3 0.226 4.186 3.960 0.000 0.000 0.289 81 G C -2.100 172.698 174.900 -0.170 0.000 1.295 81 G CA -1.165 43.483 45.100 -0.755 0.000 0.869 81 G HN 0.096 nan 8.290 nan 0.000 0.522 82 L N 0.804 121.951 121.223 -0.126 0.000 2.255 82 L HA 0.830 5.170 4.340 0.000 0.000 0.289 82 L C -0.919 175.969 176.870 0.030 0.000 1.046 82 L CA -0.947 53.929 54.840 0.059 0.000 0.816 82 L CB 0.426 42.526 42.059 0.068 0.000 1.197 82 L HN 0.522 nan 8.230 nan 0.000 0.427 83 F N 6.149 125.964 119.950 -0.225 0.000 2.443 83 F HA 0.633 5.161 4.527 0.001 0.000 0.335 83 F C 0.069 175.657 175.800 -0.353 0.000 1.104 83 F CA -0.574 57.104 58.000 -0.537 0.000 1.013 83 F CB 0.996 39.463 39.000 -0.889 0.000 1.136 83 F HN 0.783 nan 8.300 nan 0.000 0.470 84 C N 7.319 126.222 119.300 -0.662 0.000 2.848 84 C HA 0.838 5.298 4.460 0.000 0.000 0.317 84 C C -1.798 172.964 174.990 -0.380 0.000 1.260 84 C CA -0.970 57.846 59.018 -0.337 0.000 1.656 84 C CB 1.477 29.044 27.740 -0.289 0.000 2.174 84 C HN 0.921 nan 8.230 nan 0.000 0.479 85 L N 2.995 124.169 121.223 -0.081 0.000 2.406 85 L HA 0.757 5.097 4.340 0.000 0.000 0.272 85 L C 0.037 176.901 176.870 -0.010 0.000 0.980 85 L CA 0.457 55.303 54.840 0.010 0.000 0.831 85 L CB 1.102 43.305 42.059 0.241 0.000 1.253 85 L HN 1.237 nan 8.230 nan 0.000 0.406 86 G N 2.863 111.610 108.800 -0.087 0.000 2.644 86 G HA2 0.597 4.557 3.960 0.000 0.000 0.307 86 G HA3 0.597 4.557 3.960 0.000 0.000 0.307 86 G C -1.554 173.165 174.900 -0.301 0.000 1.250 86 G CA -0.451 44.539 45.100 -0.183 0.000 0.996 86 G HN 0.666 nan 8.290 nan 0.000 0.489 87 C N 0.615 119.615 119.300 -0.500 0.000 2.446 87 C HA 0.595 5.055 4.460 0.000 0.000 0.329 87 C C -0.386 174.364 174.990 -0.399 0.000 1.166 87 C CA -0.498 58.124 59.018 -0.660 0.000 1.341 87 C CB 0.262 27.480 27.740 -0.869 0.000 1.970 87 C HN 0.533 nan 8.230 nan 0.000 0.452 88 V N 6.819 126.587 119.914 -0.244 0.000 2.408 88 V HA 0.342 4.462 4.120 0.000 0.000 0.267 88 V C 1.286 177.336 176.094 -0.073 0.000 1.047 88 V CA 0.659 62.914 62.300 -0.076 0.000 0.937 88 V CB 1.047 32.924 31.823 0.090 0.000 0.999 88 V HN 1.012 nan 8.190 nan 0.000 0.472 89 T N -0.381 114.151 114.554 -0.036 0.000 3.043 89 T HA 0.111 4.461 4.350 0.000 0.000 0.272 89 T C 0.845 175.559 174.700 0.023 0.000 0.990 89 T CA 0.187 62.282 62.100 -0.007 0.000 0.897 89 T CB 0.347 69.228 68.868 0.022 0.000 1.111 89 T HN 0.487 nan 8.240 nan 0.000 0.529 90 S N 3.192 118.915 115.700 0.038 0.000 2.481 90 S HA 0.225 4.695 4.470 0.000 0.000 0.282 90 S C -1.510 173.108 174.600 0.030 0.000 1.243 90 S CA -1.163 57.064 58.200 0.046 0.000 1.078 90 S CB 0.844 64.061 63.200 0.029 0.000 0.916 90 S HN 0.060 nan 8.310 nan 0.000 0.495 91 P HA -0.072 nan 4.420 nan 0.000 0.216 91 P C 1.540 178.824 177.300 -0.026 0.000 1.153 91 P CA 0.837 63.932 63.100 -0.008 0.000 0.848 91 P CB 0.121 31.823 31.700 0.005 0.000 0.787 92 R N -1.433 119.074 120.500 0.012 0.000 2.082 92 R HA -0.180 4.161 4.340 0.000 0.000 0.234 92 R C 2.195 178.442 176.300 -0.088 0.000 1.136 92 R CA 1.631 57.744 56.100 0.023 0.000 0.935 92 R CB -1.139 29.256 30.300 0.158 0.000 0.842 92 R HN 0.050 nan 8.270 nan 0.000 0.430 93 F N 1.147 120.832 119.950 -0.442 0.000 2.046 93 F HA -0.193 4.335 4.527 0.000 0.000 0.297 93 F C 1.814 177.400 175.800 -0.355 0.000 1.123 93 F CA 1.685 59.260 58.000 -0.709 0.000 1.199 93 F CB -0.617 37.818 39.000 -0.941 0.000 0.972 93 F HN 0.004 nan 8.300 nan 0.000 0.474 94 L N 0.050 121.090 121.223 -0.305 0.000 2.129 94 L HA -0.245 4.095 4.340 0.000 0.000 0.212 94 L C 2.428 179.098 176.870 -0.333 0.000 1.087 94 L CA 1.786 56.420 54.840 -0.343 0.000 0.757 94 L CB -0.823 41.145 42.059 -0.152 0.000 0.896 94 L HN 0.240 nan 8.230 nan 0.000 0.434 95 E N 0.978 121.029 120.200 -0.248 0.000 2.047 95 E HA -0.183 4.167 4.350 0.000 0.000 0.191 95 E C 2.067 178.508 176.600 -0.265 0.000 0.987 95 E CA 1.366 57.642 56.400 -0.207 0.000 0.799 95 E CB -0.235 29.390 29.700 -0.125 0.000 0.752 95 E HN 0.394 nan 8.360 nan 0.000 0.449 96 I N -0.102 120.293 120.570 -0.291 0.000 2.151 96 I HA -0.298 3.872 4.170 0.000 0.000 0.243 96 I C 2.267 178.125 176.117 -0.431 0.000 1.080 96 I CA 1.142 62.267 61.300 -0.292 0.000 1.339 96 I CB -0.295 37.575 38.000 -0.216 0.000 1.039 96 I HN 0.052 nan 8.210 nan 0.000 0.409 97 V N 0.606 120.163 119.914 -0.595 0.000 2.392 97 V HA -0.303 3.817 4.120 0.000 0.000 0.249 97 V C 2.581 178.276 176.094 -0.664 0.000 1.059 97 V CA 1.916 63.784 62.300 -0.719 0.000 1.051 97 V CB -0.845 30.578 31.823 -0.667 0.000 0.658 97 V HN 0.409 nan 8.190 nan 0.000 0.455 98 R N 0.030 120.260 120.500 -0.449 0.000 2.070 98 R HA -0.140 4.200 4.340 0.000 0.000 0.232 98 R C 2.638 178.736 176.300 -0.338 0.000 1.138 98 R CA 1.633 57.528 56.100 -0.342 0.000 0.936 98 R CB -0.218 29.936 30.300 -0.242 0.000 0.839 98 R HN 0.404 nan 8.270 nan 0.000 0.429 99 R N -0.183 120.138 120.500 -0.299 0.000 2.096 99 R HA -0.160 4.180 4.340 0.000 0.000 0.240 99 R C 2.270 178.390 176.300 -0.300 0.000 1.139 99 R CA 1.680 57.631 56.100 -0.248 0.000 0.952 99 R CB -0.419 29.760 30.300 -0.201 0.000 0.854 99 R HN 0.301 nan 8.270 nan 0.000 0.436 100 A N 0.936 123.491 122.820 -0.442 0.000 1.968 100 A HA -0.136 4.184 4.320 0.000 0.000 0.217 100 A C 2.224 179.462 177.584 -0.577 0.000 1.169 100 A CA 1.583 53.318 52.037 -0.505 0.000 0.638 100 A CB -0.392 18.225 19.000 -0.640 0.000 0.812 100 A HN 0.453 nan 8.150 nan 0.000 0.446 101 S N 0.121 115.394 115.700 -0.713 0.000 2.402 101 S HA -0.154 4.317 4.470 0.000 0.000 0.229 101 S C 1.449 175.938 174.600 -0.184 0.000 1.021 101 S CA 1.219 59.171 58.200 -0.413 0.000 0.974 101 S CB -0.378 62.617 63.200 -0.341 0.000 0.800 101 S HN 0.529 nan 8.310 nan 0.000 0.484 102 E N 1.583 121.669 120.200 -0.190 0.000 2.267 102 E HA -0.026 4.325 4.350 0.000 0.000 0.197 102 E C 0.793 177.342 176.600 -0.084 0.000 0.998 102 E CA 0.813 57.142 56.400 -0.118 0.000 0.830 102 E CB -0.121 29.509 29.700 -0.116 0.000 0.751 102 E HN 0.526 nan 8.360 nan 0.000 0.491 103 K N 0.570 120.915 120.400 -0.092 0.000 2.576 103 K HA 0.173 4.493 4.320 0.000 0.000 0.209 103 K C 0.044 176.641 176.600 -0.006 0.000 1.049 103 K CA -0.104 56.154 56.287 -0.049 0.000 1.140 103 K CB 0.782 33.248 32.500 -0.056 0.000 0.871 103 K HN -0.147 nan 8.250 nan 0.000 0.479 104 S N 1.028 116.737 115.700 0.015 0.000 2.498 104 S HA 0.216 4.686 4.470 0.000 0.000 0.317 104 S C 0.848 175.466 174.600 0.030 0.000 1.090 104 S CA -0.445 57.791 58.200 0.061 0.000 1.089 104 S CB 1.104 64.403 63.200 0.166 0.000 0.997 104 S HN 0.035 nan 8.310 nan 0.000 0.470 105 E N 3.134 123.345 120.200 0.018 0.000 2.077 105 E HA -0.113 4.238 4.350 0.000 0.000 0.193 105 E C 1.762 178.367 176.600 0.009 0.000 0.989 105 E CA 0.871 57.275 56.400 0.008 0.000 0.800 105 E CB -0.290 29.412 29.700 0.003 0.000 0.746 105 E HN 0.685 nan 8.360 nan 0.000 0.452 106 L N 0.509 121.737 121.223 0.009 0.000 2.013 106 L HA -0.179 4.161 4.340 0.000 0.000 0.212 106 L C 2.312 179.191 176.870 0.015 0.000 1.073 106 L CA 1.407 56.249 54.840 0.003 0.000 0.753 106 L CB -0.622 41.427 42.059 -0.017 0.000 0.890 106 L HN -0.055 nan 8.230 nan 0.000 0.432 107 V N -1.271 118.661 119.914 0.030 0.000 2.407 107 V HA -0.250 3.870 4.120 0.000 0.000 0.248 107 V C 2.543 178.646 176.094 0.014 0.000 1.055 107 V CA 1.797 64.115 62.300 0.030 0.000 1.049 107 V CB -0.552 31.300 31.823 0.048 0.000 0.662 107 V HN 0.484 nan 8.190 nan 0.000 0.455 108 S N -0.910 114.795 115.700 0.009 0.000 2.442 108 S HA -0.138 4.333 4.470 0.000 0.000 0.236 108 S C 2.010 176.614 174.600 0.007 0.000 1.007 108 S CA 0.960 59.161 58.200 0.002 0.000 0.965 108 S CB -0.325 62.874 63.200 -0.002 0.000 0.773 108 S HN 0.481 nan 8.310 nan 0.000 0.504 109 R N 0.765 121.271 120.500 0.011 0.000 2.316 109 R HA 0.091 4.431 4.340 0.000 0.000 0.202 109 R C 1.300 177.614 176.300 0.022 0.000 1.029 109 R CA 0.415 56.523 56.100 0.013 0.000 1.018 109 R CB -0.389 29.918 30.300 0.013 0.000 0.888 109 R HN 0.442 nan 8.270 nan 0.000 0.471 110 G N 1.080 109.897 108.800 0.028 0.000 2.894 110 G HA2 -0.263 3.697 3.960 0.000 0.000 0.247 110 G HA3 -0.263 3.697 3.960 0.000 0.000 0.247 110 G C -2.442 172.501 174.900 0.072 0.000 1.442 110 G CA -0.552 44.575 45.100 0.046 0.000 0.897 110 G HN 0.149 nan 8.290 nan 0.000 0.550 111 P HA 0.542 nan 4.420 nan 0.000 0.284 111 P C 0.973 178.305 177.300 0.054 0.000 1.292 111 P CA 0.242 63.417 63.100 0.124 0.000 0.800 111 P CB 0.865 32.701 31.700 0.226 0.000 1.188 112 V N -2.816 117.111 119.914 0.022 0.000 3.894 112 V HA 0.178 4.298 4.120 0.000 0.000 0.268 112 V C 1.631 177.721 176.094 -0.006 0.000 0.956 112 V CA 0.110 62.412 62.300 0.003 0.000 0.843 112 V CB -1.752 30.067 31.823 -0.007 0.000 1.198 112 V HN 0.678 nan 8.190 nan 0.000 0.393 113 S N 1.733 117.428 115.700 -0.009 0.000 2.174 113 S HA -0.213 4.257 4.470 0.000 0.000 0.538 113 S C -0.504 174.093 174.600 -0.005 0.000 0.914 113 S CA 2.501 60.696 58.200 -0.007 0.000 3.388 113 S CB -2.061 61.132 63.200 -0.011 0.000 2.356 113 S HN 1.051 nan 8.310 nan 0.000 0.577 114 P HA 0.404 nan 4.420 nan 0.000 0.278 114 P C -0.309 176.988 177.300 -0.005 0.000 1.502 114 P CA 0.009 63.109 63.100 -0.001 0.000 1.114 114 P CB -0.066 31.637 31.700 0.005 0.000 1.541 115 L N 0.944 122.152 121.223 -0.026 0.000 2.473 115 L HA 0.134 4.474 4.340 0.000 0.000 0.268 115 L C 1.093 177.978 176.870 0.025 0.000 1.215 115 L CA -0.057 54.753 54.840 -0.051 0.000 0.823 115 L CB 0.181 42.120 42.059 -0.201 0.000 1.099 115 L HN 0.103 nan 8.230 nan 0.000 0.483 116 Q N 2.102 121.945 119.800 0.072 0.000 2.256 116 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 116 Q C -2.561 173.529 176.000 0.149 0.000 0.936 116 Q CA -2.229 53.621 55.803 0.079 0.000 0.903 116 Q CB 1.270 30.027 28.738 0.033 0.000 1.263 116 Q HN 0.295 nan 8.270 nan 0.000 0.440 117 P HA -0.082 nan 4.420 nan 0.000 0.264 117 P C -0.895 176.385 177.300 -0.034 0.000 1.183 117 P CA 0.428 63.562 63.100 0.058 0.000 0.763 117 P CB 0.580 32.291 31.700 0.019 0.000 0.807 118 D N 3.082 123.390 120.400 -0.152 0.000 2.468 118 D HA 0.092 4.732 4.640 0.000 0.000 0.272 118 D C 1.005 177.158 176.300 -0.245 0.000 1.221 118 D CA -0.476 53.361 54.000 -0.272 0.000 0.860 118 D CB 0.413 40.886 40.800 -0.546 0.000 1.190 118 D HN 0.138 nan 8.370 nan 0.000 0.509 119 K N -0.124 120.187 120.400 -0.148 0.000 2.049 119 K HA -0.199 4.121 4.320 0.000 0.000 0.219 119 K C 1.879 178.408 176.600 -0.120 0.000 1.056 119 K CA 1.678 57.895 56.287 -0.115 0.000 0.946 119 K CB 0.008 32.441 32.500 -0.112 0.000 0.723 119 K HN 0.171 nan 8.250 nan 0.000 0.453 120 V N 0.853 120.671 119.914 -0.160 0.000 2.255 120 V HA -0.260 3.860 4.120 0.000 0.000 0.247 120 V C 2.302 178.316 176.094 -0.134 0.000 1.051 120 V CA 1.765 63.969 62.300 -0.161 0.000 1.018 120 V CB -0.380 31.333 31.823 -0.184 0.000 0.641 120 V HN 0.179 nan 8.190 nan 0.000 0.445 121 V N -0.360 119.432 119.914 -0.203 0.000 2.255 121 V HA -0.299 3.821 4.120 0.000 0.000 0.247 121 V C 2.462 178.423 176.094 -0.222 0.000 1.051 121 V CA 2.356 64.517 62.300 -0.232 0.000 1.018 121 V CB -0.576 31.008 31.823 -0.399 0.000 0.641 121 V HN 0.635 nan 8.190 nan 0.000 0.445 122 E N -0.956 119.100 120.200 -0.241 0.000 2.130 122 E HA -0.284 4.066 4.350 0.000 0.000 0.196 122 E C 2.018 178.571 176.600 -0.078 0.000 0.998 122 E CA 1.768 58.105 56.400 -0.105 0.000 0.806 122 E CB -0.259 29.408 29.700 -0.054 0.000 0.738 122 E HN 0.641 nan 8.360 nan 0.000 0.459 123 F N 1.246 121.069 119.950 -0.211 0.000 2.102 123 F HA -0.176 4.351 4.527 0.001 0.000 0.298 123 F C 1.939 177.563 175.800 -0.293 0.000 1.105 123 F CA 1.274 59.140 58.000 -0.224 0.000 1.239 123 F CB -0.084 38.782 39.000 -0.224 0.000 0.991 123 F HN -0.082 nan 8.300 nan 0.000 0.474 124 L N -0.713 120.373 121.223 -0.228 0.000 2.046 124 L HA -0.255 4.085 4.340 0.000 0.000 0.208 124 L C 2.533 178.970 176.870 -0.721 0.000 1.077 124 L CA 1.482 56.028 54.840 -0.489 0.000 0.747 124 L CB -1.060 40.589 42.059 -0.685 0.000 0.896 124 L HN 0.070 nan 8.230 nan 0.000 0.432 125 S N 0.120 115.493 115.700 -0.544 0.000 2.374 125 S HA -0.183 4.287 4.470 0.000 0.000 0.227 125 S C 1.958 176.487 174.600 -0.117 0.000 1.037 125 S CA 1.465 59.588 58.200 -0.129 0.000 1.024 125 S CB -0.660 62.590 63.200 0.085 0.000 0.861 125 S HN 0.645 nan 8.310 nan 0.000 0.456 126 G N 0.568 109.209 108.800 -0.265 0.000 2.396 126 G HA2 -0.072 3.888 3.960 0.000 0.000 0.214 126 G HA3 -0.072 3.888 3.960 0.000 0.000 0.214 126 G C 1.575 176.230 174.900 -0.408 0.000 1.166 126 G CA 0.813 45.740 45.100 -0.289 0.000 0.793 126 G HN 0.519 nan 8.290 nan 0.000 0.533 127 S N -0.291 114.976 115.700 -0.721 0.000 2.357 127 S HA 0.027 4.497 4.470 0.000 0.000 0.221 127 S C 0.516 174.649 174.600 -0.778 0.000 1.031 127 S CA 0.632 58.261 58.200 -0.951 0.000 0.982 127 S CB -0.242 61.998 63.200 -1.601 0.000 0.853 127 S HN 0.471 nan 8.310 nan 0.000 0.458 128 Y N 0.243 120.495 120.300 -0.080 0.000 2.726 128 Y HA 0.577 5.127 4.550 0.000 0.000 0.367 128 Y C 0.925 176.947 175.900 0.203 0.000 1.038 128 Y CA -0.704 57.438 58.100 0.070 0.000 1.174 128 Y CB 0.139 38.676 38.460 0.129 0.000 1.265 128 Y HN 0.163 nan 8.280 nan 0.000 0.622 129 A N 0.800 123.746 122.820 0.210 0.000 2.235 129 A HA 0.325 4.645 4.320 0.000 0.000 0.208 129 A C 1.256 178.964 177.584 0.207 0.000 1.172 129 A CA 0.792 52.965 52.037 0.227 0.000 0.786 129 A CB -0.340 18.734 19.000 0.123 0.000 0.804 129 A HN 0.637 nan 8.150 nan 0.000 0.479 130 G N -1.237 107.685 108.800 0.203 0.000 2.498 130 G HA2 0.553 4.513 3.960 0.000 0.000 0.312 130 G HA3 0.553 4.513 3.960 0.000 0.000 0.312 130 G C -1.393 173.574 174.900 0.112 0.000 1.230 130 G CA -0.439 44.748 45.100 0.145 0.000 0.968 130 G HN 0.031 nan 8.290 nan 0.000 0.481 131 L N 0.427 121.687 121.223 0.060 0.000 2.346 131 L HA 0.779 5.119 4.340 0.000 0.000 0.274 131 L C 0.178 177.065 176.870 0.028 0.000 1.007 131 L CA -0.861 53.982 54.840 0.005 0.000 0.818 131 L CB 2.129 44.153 42.059 -0.058 0.000 1.284 131 L HN 0.495 nan 8.230 nan 0.000 0.424 132 S N 3.073 118.778 115.700 0.007 0.000 2.775 132 S HA 0.503 4.973 4.470 0.000 0.000 0.277 132 S C -1.064 173.621 174.600 0.142 0.000 1.156 132 S CA -0.554 57.701 58.200 0.091 0.000 1.081 132 S CB 0.492 63.779 63.200 0.144 0.000 1.054 132 S HN 0.491 nan 8.310 nan 0.000 0.482 133 L N 4.722 126.036 121.223 0.152 0.000 2.426 133 L HA 0.663 5.004 4.340 0.000 0.000 0.271 133 L C 0.026 177.006 176.870 0.184 0.000 1.169 133 L CA 0.749 55.683 54.840 0.157 0.000 0.836 133 L CB 1.430 43.585 42.059 0.160 0.000 1.112 133 L HN 0.587 nan 8.230 nan 0.000 0.465 134 S N 3.179 118.911 115.700 0.054 0.000 2.596 134 S HA 0.840 5.310 4.470 0.000 0.000 0.318 134 S C -0.773 173.773 174.600 -0.089 0.000 1.097 134 S CA -0.020 58.096 58.200 -0.140 0.000 1.080 134 S CB 0.247 63.025 63.200 -0.704 0.000 0.991 134 S HN 1.018 nan 8.310 nan 0.000 0.471 135 S N 3.852 119.533 115.700 -0.032 0.000 2.638 135 S HA 0.652 5.122 4.470 0.000 0.000 0.274 135 S C -0.565 173.958 174.600 -0.128 0.000 1.157 135 S CA -1.345 56.801 58.200 -0.091 0.000 0.826 135 S CB 0.933 64.149 63.200 0.027 0.000 1.139 135 S HN 0.980 nan 8.310 nan 0.000 0.474 136 R N 0.618 120.947 120.500 -0.285 0.000 2.694 136 R HA 0.416 4.756 4.340 0.000 0.000 0.268 136 R C 0.120 176.424 176.300 0.006 0.000 1.061 136 R CA -0.655 55.341 56.100 -0.174 0.000 1.133 136 R CB 0.380 30.520 30.300 -0.267 0.000 1.020 136 R HN 0.618 nan 8.270 nan 0.000 0.475 153 T N 1.250 115.707 114.554 -0.163 0.000 3.209 153 T HA 0.506 4.856 4.350 0.000 0.000 0.366 153 T C -2.527 171.967 174.700 -0.344 0.000 1.293 153 T CA -1.143 60.851 62.100 -0.177 0.000 1.417 153 T CB 1.133 69.946 68.868 -0.093 0.000 1.013 153 T HN 0.292 nan 8.240 nan 0.000 0.572 154 P HA 0.055 nan 4.420 nan 0.000 0.216 154 P C -0.106 176.618 177.300 -0.960 0.000 1.153 154 P CA 0.652 63.024 63.100 -1.214 0.000 0.848 154 P CB -0.033 30.291 31.700 -2.293 0.000 0.787 155 F N -0.162 119.586 119.950 -0.336 0.000 2.404 155 F HA 0.201 4.729 4.527 0.000 0.000 0.358 155 F C 1.599 177.324 175.800 -0.125 0.000 1.120 155 F CA -0.230 57.675 58.000 -0.158 0.000 1.144 155 F CB 0.600 39.582 39.000 -0.030 0.000 1.133 155 F HN -0.290 nan 8.300 nan 0.000 0.495 156 K N 2.279 122.692 120.400 0.022 0.000 2.121 156 K HA 0.095 4.415 4.320 0.000 0.000 0.203 156 K C 0.360 177.009 176.600 0.081 0.000 1.041 156 K CA 0.909 57.187 56.287 -0.015 0.000 0.969 156 K CB -0.064 32.359 32.500 -0.127 0.000 0.799 156 K HN 0.845 nan 8.250 nan 0.000 0.456 157 H N -2.815 116.322 119.070 0.112 0.000 3.043 157 H HA 0.285 4.841 4.556 0.000 0.000 0.317 157 H C -1.398 173.976 175.328 0.076 0.000 1.321 157 H CA -0.797 55.299 56.048 0.079 0.000 1.243 157 H CB 0.547 30.347 29.762 0.064 0.000 1.924 157 H HN -0.262 nan 8.280 nan 0.000 0.527 158 V N 1.194 121.236 119.914 0.213 0.000 2.472 158 V HA 0.667 4.787 4.120 0.000 0.000 0.290 158 V C 0.447 176.584 176.094 0.072 0.000 1.037 158 V CA -0.096 62.266 62.300 0.102 0.000 0.908 158 V CB 1.018 32.832 31.823 -0.015 0.000 0.985 158 V HN 0.928 nan 8.190 nan 0.000 0.454 159 A N 4.666 127.456 122.820 -0.050 0.000 2.350 159 A HA 0.856 5.176 4.320 0.000 0.000 0.324 159 A C -1.157 176.307 177.584 -0.200 0.000 1.118 159 A CA -0.615 51.270 52.037 -0.253 0.000 0.783 159 A CB 1.151 19.678 19.000 -0.789 0.000 1.236 159 A HN 0.613 nan 8.150 nan 0.000 0.457 160 L N 1.616 122.717 121.223 -0.203 0.000 2.312 160 L HA 0.627 4.967 4.340 0.000 0.000 0.281 160 L C 0.296 177.112 176.870 -0.089 0.000 1.070 160 L CA 0.013 54.788 54.840 -0.108 0.000 0.805 160 L CB 0.582 42.525 42.059 -0.193 0.000 1.174 160 L HN 1.026 nan 8.230 nan 0.000 0.434 161 C N -0.334 119.041 119.300 0.124 0.000 3.320 161 C HA 0.511 4.971 4.460 0.000 0.000 0.335 161 C C 1.347 176.502 174.990 0.275 0.000 1.430 161 C CA -0.181 58.959 59.018 0.204 0.000 1.271 161 C CB 1.199 28.997 27.740 0.098 0.000 1.609 161 C HN 0.812 nan 8.230 nan 0.000 0.457 162 S N 0.075 115.905 115.700 0.217 0.000 2.489 162 S HA 0.335 4.805 4.470 0.000 0.000 0.228 162 S C 0.460 175.123 174.600 0.104 0.000 0.995 162 S CA 0.914 59.189 58.200 0.126 0.000 0.934 162 S CB -1.000 62.243 63.200 0.073 0.000 0.771 162 S HN 2.312 nan 8.310 nan 0.000 0.522 163 V N -3.075 116.909 119.914 0.116 0.000 3.022 163 V HA 0.732 4.852 4.120 0.000 0.000 0.272 163 V C -0.238 175.921 176.094 0.108 0.000 1.584 163 V CA -0.797 61.565 62.300 0.103 0.000 0.974 163 V CB 0.744 32.617 31.823 0.083 0.000 1.219 163 V HN 0.267 nan 8.190 nan 0.000 0.450 164 G N 1.499 110.363 108.800 0.107 0.000 2.412 164 G HA2 0.572 4.532 3.960 0.000 0.000 0.318 164 G HA3 0.572 4.532 3.960 0.000 0.000 0.318 164 G C 0.315 175.275 174.900 0.100 0.000 1.146 164 G CA -0.829 44.337 45.100 0.110 0.000 0.882 164 G HN 0.890 nan 8.290 nan 0.000 0.501 165 R N -0.125 120.436 120.500 0.102 0.000 2.189 165 R HA 0.011 4.351 4.340 0.000 0.000 0.218 165 R C 0.906 177.251 176.300 0.075 0.000 1.074 165 R CA 0.339 56.488 56.100 0.081 0.000 0.991 165 R CB 0.111 30.458 30.300 0.079 0.000 0.883 165 R HN 0.313 nan 8.270 nan 0.000 0.457 166 R N 1.281 121.835 120.500 0.088 0.000 2.357 166 R HA 0.126 4.466 4.340 0.000 0.000 0.296 166 R C -0.293 176.063 176.300 0.094 0.000 1.052 166 R CA -0.301 55.850 56.100 0.086 0.000 0.988 166 R CB 0.661 31.016 30.300 0.092 0.000 1.025 166 R HN -0.140 nan 8.270 nan 0.000 0.469 167 R N 1.809 122.368 120.500 0.099 0.000 2.441 167 R HA 0.268 4.609 4.340 0.000 0.000 0.284 167 R C 0.539 176.922 176.300 0.138 0.000 1.070 167 R CA 0.555 56.744 56.100 0.149 0.000 1.047 167 R CB 1.280 31.699 30.300 0.198 0.000 1.016 167 R HN 0.985 nan 8.270 nan 0.000 0.477 168 G N 1.027 109.917 108.800 0.151 0.000 2.141 168 G HA2 -0.289 3.672 3.960 0.000 0.000 0.231 168 G HA3 -0.289 3.672 3.960 0.000 0.000 0.231 168 G C 0.435 175.414 174.900 0.131 0.000 0.984 168 G CA 0.486 45.635 45.100 0.081 0.000 0.660 168 G HN 0.619 nan 8.290 nan 0.000 0.525 169 T N -0.798 113.837 114.554 0.136 0.000 3.406 169 T HA 0.564 4.915 4.350 0.000 0.000 0.244 169 T C 0.786 175.567 174.700 0.136 0.000 0.949 169 T CA 0.057 62.235 62.100 0.131 0.000 0.926 169 T CB 0.660 69.587 68.868 0.097 0.000 1.089 169 T HN 0.921 nan 8.240 nan 0.000 0.604 170 L N 2.337 123.670 121.223 0.184 0.000 2.453 170 L HA 0.543 4.883 4.340 0.000 0.000 0.272 170 L C 0.227 177.206 176.870 0.181 0.000 1.182 170 L CA -0.305 54.643 54.840 0.181 0.000 0.858 170 L CB -0.070 42.096 42.059 0.177 0.000 1.120 170 L HN 0.401 nan 8.230 nan 0.000 0.474 171 A N 5.773 128.677 122.820 0.140 0.000 2.252 171 A HA 0.607 4.928 4.320 0.000 0.000 0.309 171 A C -0.717 176.883 177.584 0.027 0.000 1.285 171 A CA -0.562 51.482 52.037 0.012 0.000 0.900 171 A CB 0.419 19.421 19.000 0.002 0.000 1.157 171 A HN 0.551 nan 8.150 nan 0.000 0.536 172 V N 4.277 124.215 119.914 0.040 0.000 2.350 172 V HA 0.283 4.403 4.120 0.000 0.000 0.276 172 V C -0.800 175.325 176.094 0.052 0.000 1.028 172 V CA -0.210 62.190 62.300 0.167 0.000 0.860 172 V CB 0.146 32.147 31.823 0.296 0.000 0.990 172 V HN 0.772 nan 8.190 nan 0.000 0.453 173 Y N 2.624 123.105 120.300 0.300 0.000 2.387 173 Y HA 0.818 5.369 4.550 0.000 0.000 0.330 173 Y C 0.812 176.946 175.900 0.390 0.000 1.133 173 Y CA -0.221 58.045 58.100 0.277 0.000 1.152 173 Y CB 2.205 40.772 38.460 0.178 0.000 1.215 173 Y HN 0.750 nan 8.280 nan 0.000 0.466 174 G N 1.172 110.250 108.800 0.464 0.000 2.579 174 G HA2 0.259 4.220 3.960 0.000 0.000 0.292 174 G HA3 0.259 4.220 3.960 0.000 0.000 0.292 174 G C -0.448 174.592 174.900 0.233 0.000 1.484 174 G CA -0.899 44.420 45.100 0.365 0.000 0.813 174 G HN 0.382 nan 8.290 nan 0.000 0.515 175 R N -0.410 120.123 120.500 0.055 0.000 2.236 175 R HA 0.077 4.418 4.340 0.000 0.000 0.208 175 R C -0.016 176.336 176.300 0.087 0.000 1.036 175 R CA 0.710 56.847 56.100 0.062 0.000 1.001 175 R CB 0.012 30.282 30.300 -0.050 0.000 0.896 175 R HN 0.615 nan 8.270 nan 0.000 0.464 176 D N -0.745 119.678 120.400 0.039 0.000 2.629 176 D HA 0.242 4.882 4.640 0.000 0.000 0.250 176 D C -2.117 174.046 176.300 -0.228 0.000 1.126 176 D CA -2.429 51.509 54.000 -0.104 0.000 0.852 176 D CB 2.265 43.061 40.800 -0.007 0.000 1.335 176 D HN -0.286 nan 8.370 nan 0.000 0.518 177 P HA -0.189 nan 4.420 nan 0.000 0.214 177 P C 1.108 178.050 177.300 -0.597 0.000 1.169 177 P CA 1.123 63.519 63.100 -1.172 0.000 0.908 177 P CB 0.301 30.650 31.700 -2.252 0.000 0.791 178 E N -1.503 118.474 120.200 -0.371 0.000 2.049 178 E HA -0.222 4.128 4.350 0.000 0.000 0.198 178 E C 1.945 178.589 176.600 0.073 0.000 1.007 178 E CA 1.289 57.715 56.400 0.042 0.000 0.809 178 E CB -1.106 28.674 29.700 0.134 0.000 0.749 178 E HN 0.317 nan 8.360 nan 0.000 0.450 179 W N 1.424 122.691 121.300 -0.055 0.000 2.318 179 W HA -0.253 4.408 4.660 0.000 0.000 0.313 179 W C 2.230 178.769 176.519 0.034 0.000 1.221 179 W CA 1.908 59.251 57.345 -0.004 0.000 1.266 179 W CB -0.467 28.991 29.460 -0.002 0.000 1.150 179 W HN -0.152 nan 8.180 nan 0.000 0.496 180 V N -0.209 119.844 119.914 0.232 0.000 2.287 180 V HA -0.363 3.757 4.120 0.000 0.000 0.248 180 V C 2.350 178.508 176.094 0.108 0.000 1.053 180 V CA 2.476 64.874 62.300 0.163 0.000 1.027 180 V CB -1.570 30.422 31.823 0.282 0.000 0.646 180 V HN 0.343 nan 8.190 nan 0.000 0.447 181 T N -0.961 113.650 114.554 0.095 0.000 2.881 181 T HA -0.221 4.129 4.350 0.000 0.000 0.270 181 T C 1.670 176.401 174.700 0.052 0.000 1.068 181 T CA 1.450 63.610 62.100 0.100 0.000 1.131 181 T CB -0.205 68.716 68.868 0.090 0.000 0.871 181 T HN 0.593 nan 8.240 nan 0.000 0.479 182 Q N -0.322 119.438 119.800 -0.066 0.000 2.415 182 Q HA 0.183 4.523 4.340 0.000 0.000 0.206 182 Q C 1.937 177.810 176.000 -0.212 0.000 0.946 182 Q CA 0.208 55.934 55.803 -0.127 0.000 0.951 182 Q CB 0.194 28.835 28.738 -0.162 0.000 1.026 182 Q HN 0.189 nan 8.270 nan 0.000 0.510 183 R N -0.746 119.619 120.500 -0.226 0.000 2.276 183 R HA 0.083 4.423 4.340 0.000 0.000 0.196 183 R C -0.593 175.470 176.300 -0.395 0.000 0.961 183 R CA 0.345 56.201 56.100 -0.406 0.000 1.024 183 R CB 0.524 30.490 30.300 -0.557 0.000 0.940 183 R HN 0.013 nan 8.270 nan 0.000 0.480 184 F N 0.235 120.136 119.950 -0.081 0.000 2.334 184 F HA 0.333 4.860 4.527 0.000 0.000 0.367 184 F C -1.496 174.292 175.800 -0.021 0.000 1.115 184 F CA -2.888 55.121 58.000 0.016 0.000 1.116 184 F CB 1.632 40.686 39.000 0.091 0.000 1.230 184 F HN -0.137 nan 8.300 nan 0.000 0.484 185 P HA -0.169 nan 4.420 nan 0.000 0.218 185 P C 1.110 178.451 177.300 0.068 0.000 1.148 185 P CA 1.349 64.472 63.100 0.039 0.000 0.822 185 P CB 0.309 32.008 31.700 -0.001 0.000 0.784 186 D N -0.605 119.878 120.400 0.139 0.000 2.178 186 D HA -0.065 4.576 4.640 0.000 0.000 0.201 186 D C 0.897 177.255 176.300 0.097 0.000 0.980 186 D CA 0.698 54.774 54.000 0.127 0.000 0.842 186 D CB -0.214 40.702 40.800 0.193 0.000 0.948 186 D HN 0.227 nan 8.370 nan 0.000 0.472 187 L N 1.397 122.661 121.223 0.068 0.000 2.426 187 L HA 0.102 4.442 4.340 0.000 0.000 0.271 187 L C 1.108 177.955 176.870 -0.039 0.000 1.169 187 L CA -0.084 54.725 54.840 -0.051 0.000 0.836 187 L CB 0.816 42.745 42.059 -0.217 0.000 1.112 187 L HN -0.019 nan 8.230 nan 0.000 0.465 188 T N -1.163 113.364 114.554 -0.046 0.000 2.949 188 T HA 0.529 4.879 4.350 0.000 0.000 0.287 188 T C 1.014 175.686 174.700 -0.047 0.000 1.034 188 T CA -0.237 61.843 62.100 -0.034 0.000 1.018 188 T CB 1.810 70.667 68.868 -0.019 0.000 1.135 188 T HN 0.575 nan 8.240 nan 0.000 0.532 189 A N 0.821 123.619 122.820 -0.037 0.000 1.948 189 A HA 0.084 4.405 4.320 0.000 0.000 0.220 189 A C 2.587 180.141 177.584 -0.051 0.000 1.177 189 A CA 2.271 54.284 52.037 -0.040 0.000 0.636 189 A CB -1.616 17.367 19.000 -0.029 0.000 0.815 189 A HN 1.298 nan 8.150 nan 0.000 0.449 190 A N 0.055 122.848 122.820 -0.044 0.000 1.883 190 A HA -0.215 4.105 4.320 0.000 0.000 0.217 190 A C 1.807 179.353 177.584 -0.063 0.000 1.186 190 A CA 1.958 53.967 52.037 -0.046 0.000 0.624 190 A CB -0.694 18.288 19.000 -0.031 0.000 0.822 190 A HN 0.485 nan 8.150 nan 0.000 0.444 191 D N -0.339 120.021 120.400 -0.067 0.000 2.103 191 D HA -0.175 4.465 4.640 0.000 0.000 0.190 191 D C 2.129 178.355 176.300 -0.123 0.000 0.997 191 D CA 1.497 55.441 54.000 -0.094 0.000 0.833 191 D CB -0.463 40.265 40.800 -0.121 0.000 0.961 191 D HN 0.454 nan 8.370 nan 0.000 0.447 192 R N 0.494 120.921 120.500 -0.120 0.000 2.127 192 R HA -0.133 4.207 4.340 0.000 0.000 0.238 192 R C 1.693 177.886 176.300 -0.179 0.000 1.134 192 R CA 1.113 57.144 56.100 -0.115 0.000 0.975 192 R CB -0.167 30.098 30.300 -0.058 0.000 0.865 192 R HN 0.233 nan 8.270 nan 0.000 0.447 193 D N -0.220 120.089 120.400 -0.150 0.000 2.097 193 D HA -0.089 4.551 4.640 0.000 0.000 0.197 193 D C 1.961 178.136 176.300 -0.209 0.000 0.984 193 D CA 1.560 55.454 54.000 -0.177 0.000 0.826 193 D CB -0.603 40.128 40.800 -0.114 0.000 0.973 193 D HN 0.332 nan 8.370 nan 0.000 0.460 194 G N 0.845 109.556 108.800 -0.148 0.000 2.459 194 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 194 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 194 G C 1.798 176.602 174.900 -0.161 0.000 1.183 194 G CA 0.599 45.625 45.100 -0.123 0.000 0.776 194 G HN 0.254 nan 8.290 nan 0.000 0.552 195 L N -0.330 120.793 121.223 -0.167 0.000 2.017 195 L HA -0.010 4.330 4.340 0.000 0.000 0.208 195 L C 2.936 179.521 176.870 -0.476 0.000 1.073 195 L CA 1.306 56.072 54.840 -0.123 0.000 0.745 195 L CB -0.419 41.658 42.059 0.031 0.000 0.894 195 L HN 0.166 nan 8.230 nan 0.000 0.432 196 R N 0.349 120.270 120.500 -0.966 0.000 2.083 196 R HA -0.207 4.133 4.340 0.000 0.000 0.237 196 R C 2.368 177.940 176.300 -1.214 0.000 1.137 196 R CA 1.546 56.451 56.100 -1.991 0.000 0.951 196 R CB -0.306 29.287 30.300 -1.178 0.000 0.851 196 R HN 0.354 nan 8.270 nan 0.000 0.434 197 A N 0.865 123.329 122.820 -0.593 0.000 1.892 197 A HA -0.272 4.048 4.320 0.000 0.000 0.218 197 A C 2.099 179.534 177.584 -0.247 0.000 1.188 197 A CA 1.771 53.610 52.037 -0.330 0.000 0.631 197 A CB -0.600 18.282 19.000 -0.197 0.000 0.822 197 A HN 0.533 nan 8.150 nan 0.000 0.447 198 Q N -1.442 118.238 119.800 -0.199 0.000 1.967 198 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 198 Q C 2.020 178.069 176.000 0.083 0.000 0.985 198 Q CA 1.829 57.611 55.803 -0.034 0.000 0.839 198 Q CB -0.500 28.252 28.738 0.022 0.000 0.906 198 Q HN 1.037 nan 8.270 nan 0.000 0.423 199 W N 1.439 122.785 121.300 0.076 0.000 2.359 199 W HA -0.172 4.488 4.660 0.000 0.000 0.275 199 W C 1.289 177.879 176.519 0.118 0.000 1.217 199 W CA 1.142 58.561 57.345 0.122 0.000 1.196 199 W CB -0.604 28.933 29.460 0.129 0.000 1.129 199 W HN 0.135 nan 8.180 nan 0.000 0.566 200 Q N 0.274 120.202 119.800 0.214 0.000 2.331 200 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 200 Q C 1.157 177.246 176.000 0.150 0.000 0.944 200 Q CA 0.364 56.308 55.803 0.234 0.000 0.892 200 Q CB 0.011 28.752 28.738 0.004 0.000 0.983 200 Q HN 0.183 nan 8.270 nan 0.000 0.482 212 D N 0.225 120.654 120.400 0.048 0.000 4.004 212 D HA -0.121 4.519 4.640 0.000 0.000 0.208 212 D C -1.074 175.276 176.300 0.083 0.000 1.026 212 D CA 0.853 54.897 54.000 0.074 0.000 1.116 212 D CB 0.666 41.519 40.800 0.088 0.000 0.813 212 D HN 0.262 nan 8.370 nan 0.000 0.430 213 P HA 0.050 nan 4.420 nan 0.000 0.257 213 P C 0.217 177.575 177.300 0.097 0.000 1.325 213 P CA -0.214 62.925 63.100 0.065 0.000 0.850 213 P CB -0.167 31.559 31.700 0.044 0.000 1.324 214 F N 1.964 121.898 119.950 -0.026 0.000 2.351 214 F HA 0.325 4.852 4.527 0.001 0.000 0.362 214 F C 0.753 176.550 175.800 -0.004 0.000 1.131 214 F CA -1.015 56.966 58.000 -0.032 0.000 1.187 214 F CB 0.489 39.490 39.000 0.002 0.000 1.434 214 F HN -0.329 nan 8.300 nan 0.000 0.553 215 R N 2.406 122.735 120.500 -0.285 0.000 2.752 215 R HA 0.208 4.548 4.340 0.000 0.000 0.279 215 R C 0.353 176.437 176.300 -0.360 0.000 1.212 215 R CA -0.121 55.841 56.100 -0.229 0.000 1.169 215 R CB 0.060 30.281 30.300 -0.133 0.000 1.286 215 R HN 0.410 nan 8.270 nan 0.000 0.564 216 S N -0.262 114.984 115.700 -0.758 0.000 2.823 216 S HA 0.584 5.054 4.470 0.000 0.000 0.316 216 S C -1.309 173.120 174.600 -0.285 0.000 1.116 216 S CA -0.734 57.108 58.200 -0.596 0.000 0.911 216 S CB 0.963 63.694 63.200 -0.782 0.000 1.276 216 S HN 0.306 nan 8.310 nan 0.000 0.565 217 D N -0.762 119.651 120.400 0.022 0.000 2.752 217 D HA 0.340 4.980 4.640 0.000 0.000 0.313 217 D C 1.013 177.443 176.300 0.218 0.000 1.225 217 D CA 0.102 54.240 54.000 0.230 0.000 0.976 217 D CB 0.266 41.193 40.800 0.212 0.000 1.443 217 D HN 0.444 nan 8.370 nan 0.000 0.515 218 S N -0.894 114.827 115.700 0.034 0.000 2.374 218 S HA -0.286 4.184 4.470 0.000 0.000 0.227 218 S C 1.873 176.412 174.600 -0.101 0.000 1.037 218 S CA 1.153 59.292 58.200 -0.101 0.000 1.024 218 S CB -1.186 61.807 63.200 -0.345 0.000 0.861 218 S HN 0.531 nan 8.310 nan 0.000 0.456 219 Y N 2.680 123.041 120.300 0.102 0.000 2.128 219 Y HA 0.037 4.587 4.550 0.000 0.000 0.284 219 Y C 3.087 179.040 175.900 0.090 0.000 1.154 219 Y CA 0.669 58.817 58.100 0.080 0.000 1.149 219 Y CB -1.416 37.076 38.460 0.053 0.000 0.976 219 Y HN 0.399 nan 8.280 nan 0.000 0.505 220 G N -0.008 108.935 108.800 0.238 0.000 2.442 220 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 220 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 220 G C 1.664 176.672 174.900 0.180 0.000 1.141 220 G CA 1.152 46.350 45.100 0.163 0.000 0.763 220 G HN 0.360 nan 8.290 nan 0.000 0.554 221 L N -0.291 121.065 121.223 0.222 0.000 2.027 221 L HA 0.062 4.402 4.340 0.000 0.000 0.206 221 L C 2.787 179.782 176.870 0.209 0.000 1.074 221 L CA 0.398 55.399 54.840 0.269 0.000 0.745 221 L CB -0.513 41.749 42.059 0.339 0.000 0.898 221 L HN 0.164 nan 8.230 nan 0.000 0.433 222 L N 0.080 121.400 121.223 0.162 0.000 1.990 222 L HA -0.203 4.137 4.340 0.000 0.000 0.213 222 L C 2.499 179.452 176.870 0.138 0.000 1.072 222 L CA 1.933 56.855 54.840 0.136 0.000 0.755 222 L CB -0.793 41.339 42.059 0.121 0.000 0.889 222 L HN 0.340 nan 8.230 nan 0.000 0.432 223 G N -0.577 108.310 108.800 0.145 0.000 2.440 223 G HA2 -0.380 3.580 3.960 0.000 0.000 0.218 223 G HA3 -0.380 3.580 3.960 0.000 0.000 0.218 223 G C 1.298 176.273 174.900 0.125 0.000 1.154 223 G CA 1.020 46.195 45.100 0.125 0.000 0.767 223 G HN 0.439 nan 8.290 nan 0.000 0.552 224 N N 0.398 119.184 118.700 0.143 0.000 2.289 224 N HA -0.059 4.682 4.740 0.000 0.000 0.184 224 N C 2.228 177.830 175.510 0.153 0.000 1.016 224 N CA 1.482 54.623 53.050 0.151 0.000 0.872 224 N CB -0.243 38.352 38.487 0.180 0.000 0.973 224 N HN 0.179 nan 8.380 nan 0.000 0.433 225 S N -1.083 114.702 115.700 0.143 0.000 2.387 225 S HA 0.004 4.474 4.470 0.000 0.000 0.226 225 S C 1.871 176.535 174.600 0.106 0.000 1.026 225 S CA 0.682 58.944 58.200 0.102 0.000 0.972 225 S CB -0.128 63.113 63.200 0.069 0.000 0.814 225 S HN 0.200 nan 8.310 nan 0.000 0.477 226 V N 2.302 122.294 119.914 0.130 0.000 2.407 226 V HA -0.181 3.939 4.120 0.000 0.000 0.248 226 V C 1.997 178.241 176.094 0.250 0.000 1.055 226 V CA 1.732 64.139 62.300 0.179 0.000 1.049 226 V CB -0.717 31.202 31.823 0.160 0.000 0.662 226 V HN 0.379 nan 8.190 nan 0.000 0.455 227 D N 0.757 121.268 120.400 0.186 0.000 2.104 227 D HA -0.149 4.491 4.640 0.000 0.000 0.194 227 D C 2.251 178.673 176.300 0.203 0.000 0.994 227 D CA 1.754 55.869 54.000 0.192 0.000 0.830 227 D CB -0.429 40.453 40.800 0.136 0.000 0.959 227 D HN 0.446 nan 8.370 nan 0.000 0.452 228 A N 0.651 123.555 122.820 0.140 0.000 1.972 228 A HA -0.127 4.194 4.320 0.000 0.000 0.219 228 A C 2.330 179.929 177.584 0.026 0.000 1.169 228 A CA 0.843 52.932 52.037 0.088 0.000 0.635 228 A CB -0.777 18.259 19.000 0.060 0.000 0.810 228 A HN 0.256 nan 8.150 nan 0.000 0.446 229 L N -2.394 118.821 121.223 -0.012 0.000 2.265 229 L HA -0.177 4.163 4.340 0.000 0.000 0.215 229 L C 1.604 178.183 176.870 -0.485 0.000 1.117 229 L CA 1.027 55.721 54.840 -0.243 0.000 0.782 229 L CB -0.506 41.356 42.059 -0.328 0.000 0.914 229 L HN 0.503 nan 8.230 nan 0.000 0.441 230 Y N -0.720 119.595 120.300 0.025 0.000 2.485 230 Y HA 0.295 4.845 4.550 0.001 0.000 0.260 230 Y C 0.907 176.823 175.900 0.026 0.000 1.173 230 Y CA -0.654 57.460 58.100 0.024 0.000 1.252 230 Y CB -0.017 38.458 38.460 0.025 0.000 1.123 230 Y HN -0.004 nan 8.280 nan 0.000 0.524 231 I N 2.289 122.906 120.570 0.079 0.000 2.452 231 I HA 0.071 4.241 4.170 0.000 0.000 0.287 231 I C -0.081 176.058 176.117 0.037 0.000 1.079 231 I CA -0.507 60.835 61.300 0.070 0.000 1.387 231 I CB 0.497 38.534 38.000 0.062 0.000 1.404 231 I HN 0.029 nan 8.210 nan 0.000 0.522 232 R N 5.792 126.319 120.500 0.045 0.000 2.489 232 R HA 0.111 4.451 4.340 0.000 0.000 0.287 232 R C 0.180 176.489 176.300 0.014 0.000 1.053 232 R CA -0.207 55.909 56.100 0.027 0.000 1.036 232 R CB -0.279 30.040 30.300 0.032 0.000 0.966 232 R HN 0.541 nan 8.270 nan 0.000 0.432 233 E N 0.399 120.601 120.200 0.003 0.000 2.389 233 E HA -0.358 3.993 4.350 0.000 0.000 0.243 233 E C 0.676 177.281 176.600 0.008 0.000 1.154 233 E CA 0.487 56.888 56.400 0.001 0.000 0.723 233 E CB -0.721 28.977 29.700 -0.004 0.000 1.261 233 E HN 0.615 nan 8.360 nan 0.000 0.390 234 R N 0.368 120.870 120.500 0.004 0.000 2.070 234 R HA -0.159 4.182 4.340 0.000 0.000 0.233 234 R C 2.047 178.358 176.300 0.019 0.000 1.137 234 R CA 1.477 57.585 56.100 0.013 0.000 0.945 234 R CB 0.040 30.339 30.300 -0.002 0.000 0.845 234 R HN 0.182 nan 8.270 nan 0.000 0.430 235 L N 0.385 121.612 121.223 0.008 0.000 2.005 235 L HA -0.060 4.281 4.340 0.000 0.000 0.207 235 L C -0.565 176.325 176.870 0.033 0.000 1.072 235 L CA 1.792 56.642 54.840 0.015 0.000 0.744 235 L CB -2.241 39.819 42.059 0.002 0.000 0.895 235 L HN 0.093 nan 8.230 nan 0.000 0.433 236 P HA -0.207 nan 4.420 nan 0.000 0.216 236 P C 1.630 178.973 177.300 0.073 0.000 1.157 236 P CA 1.672 64.796 63.100 0.040 0.000 0.880 236 P CB 0.008 31.717 31.700 0.016 0.000 0.791 237 K N -1.356 119.080 120.400 0.059 0.000 2.097 237 K HA -0.078 4.242 4.320 0.000 0.000 0.205 237 K C 1.900 178.591 176.600 0.153 0.000 1.050 237 K CA 0.879 57.222 56.287 0.093 0.000 0.938 237 K CB -0.734 31.796 32.500 0.050 0.000 0.718 237 K HN 0.035 nan 8.250 nan 0.000 0.442 238 L N 1.568 122.853 121.223 0.104 0.000 2.131 238 L HA -0.119 4.221 4.340 0.000 0.000 0.210 238 L C 2.115 179.040 176.870 0.092 0.000 1.092 238 L CA 1.562 56.459 54.840 0.095 0.000 0.759 238 L CB -0.406 41.692 42.059 0.065 0.000 0.903 238 L HN 0.098 nan 8.230 nan 0.000 0.435 239 R N -2.437 118.119 120.500 0.093 0.000 2.062 239 R HA -0.177 4.164 4.340 0.000 0.000 0.226 239 R C 2.231 178.583 176.300 0.087 0.000 1.125 239 R CA 1.321 57.464 56.100 0.073 0.000 0.966 239 R CB -0.721 29.618 30.300 0.065 0.000 0.861 239 R HN 0.262 nan 8.270 nan 0.000 0.433 240 Y N 2.672 122.978 120.300 0.011 0.000 2.139 240 Y HA -0.310 4.241 4.550 0.001 0.000 0.282 240 Y C 1.678 177.584 175.900 0.010 0.000 1.179 240 Y CA 1.855 59.959 58.100 0.008 0.000 1.161 240 Y CB -0.197 38.269 38.460 0.010 0.000 0.970 240 Y HN 0.054 nan 8.280 nan 0.000 0.511 241 D N -0.026 120.438 120.400 0.107 0.000 2.097 241 D HA -0.177 4.463 4.640 0.000 0.000 0.197 241 D C 2.110 178.398 176.300 -0.019 0.000 0.984 241 D CA 1.482 55.506 54.000 0.040 0.000 0.826 241 D CB -0.390 40.487 40.800 0.128 0.000 0.973 241 D HN 0.389 nan 8.370 nan 0.000 0.460 242 K N 0.666 121.066 120.400 0.001 0.000 2.063 242 K HA -0.202 4.118 4.320 0.000 0.000 0.208 242 K C 2.076 178.634 176.600 -0.070 0.000 1.048 242 K CA 1.334 57.608 56.287 -0.022 0.000 0.928 242 K CB 0.118 32.613 32.500 -0.009 0.000 0.713 242 K HN 0.130 nan 8.250 nan 0.000 0.442 243 Q N 0.205 119.945 119.800 -0.101 0.000 1.994 243 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 243 Q C 2.167 178.065 176.000 -0.171 0.000 0.976 243 Q CA 1.219 56.945 55.803 -0.127 0.000 0.828 243 Q CB -0.247 28.413 28.738 -0.130 0.000 0.894 243 Q HN 0.250 nan 8.270 nan 0.000 0.432 244 L N 0.574 121.627 121.223 -0.284 0.000 2.089 244 L HA -0.156 4.184 4.340 0.000 0.000 0.213 244 L C 1.935 178.694 176.870 -0.184 0.000 1.079 244 L CA 1.632 56.292 54.840 -0.301 0.000 0.758 244 L CB -0.563 41.220 42.059 -0.460 0.000 0.891 244 L HN 0.094 nan 8.230 nan 0.000 0.433 245 V N 0.091 119.936 119.914 -0.115 0.000 3.646 245 V HA 0.252 4.372 4.120 0.000 0.000 0.277 245 V C 1.734 177.829 176.094 0.002 0.000 1.274 245 V CA 0.767 63.061 62.300 -0.011 0.000 1.164 245 V CB -0.985 30.947 31.823 0.183 0.000 0.926 245 V HN 0.838 nan 8.190 nan 0.000 0.442 246 G N -0.064 108.696 108.800 -0.066 0.000 2.180 246 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 246 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 246 G C 0.819 175.648 174.900 -0.119 0.000 0.989 246 G CA 0.722 45.777 45.100 -0.075 0.000 0.692 246 G HN 0.549 nan 8.290 nan 0.000 0.526 247 V N 0.242 120.057 119.914 -0.165 0.000 2.970 247 V HA -0.085 4.035 4.120 0.000 0.000 0.260 247 V C 2.787 178.789 176.094 -0.153 0.000 1.100 247 V CA 2.642 64.793 62.300 -0.249 0.000 1.122 247 V CB -0.041 31.582 31.823 -0.333 0.000 0.721 247 V HN 0.664 nan 8.190 nan 0.000 0.483 248 T N -0.021 114.469 114.554 -0.106 0.000 2.720 248 T HA -0.230 4.120 4.350 0.000 0.000 0.268 248 T C 1.679 176.335 174.700 -0.074 0.000 1.037 248 T CA 1.879 63.934 62.100 -0.075 0.000 1.144 248 T CB -0.140 68.690 68.868 -0.063 0.000 0.864 248 T HN 0.455 nan 8.240 nan 0.000 0.444 249 E N 0.462 120.613 120.200 -0.082 0.000 2.409 249 E HA 0.119 4.469 4.350 0.000 0.000 0.198 249 E C 1.190 177.741 176.600 -0.083 0.000 1.024 249 E CA 0.524 56.881 56.400 -0.073 0.000 0.861 249 E CB 0.110 29.769 29.700 -0.068 0.000 0.788 249 E HN 0.526 nan 8.360 nan 0.000 0.521 250 R N -0.287 120.147 120.500 -0.109 0.000 3.055 250 R HA 0.460 4.801 4.340 0.000 0.000 0.231 250 R C -0.520 175.721 176.300 -0.099 0.000 1.443 250 R CA -0.857 55.172 56.100 -0.119 0.000 1.063 250 R CB 0.748 30.938 30.300 -0.184 0.000 1.514 250 R HN -0.116 nan 8.270 nan 0.000 0.510 251 E N 0.595 120.740 120.200 -0.093 0.000 2.166 251 E HA 0.328 4.679 4.350 0.000 0.000 0.275 251 E C -0.978 175.595 176.600 -0.046 0.000 0.941 251 E CA -0.282 56.086 56.400 -0.054 0.000 0.784 251 E CB 1.818 31.507 29.700 -0.017 0.000 1.115 251 E HN 0.619 nan 8.360 nan 0.000 0.399 252 S N 1.132 116.812 115.700 -0.033 0.000 2.672 252 S HA 0.323 4.793 4.470 0.000 0.000 0.271 252 S C -0.723 173.870 174.600 -0.011 0.000 1.171 252 S CA -0.754 57.479 58.200 0.055 0.000 0.817 252 S CB 0.135 63.347 63.200 0.020 0.000 1.150 252 S HN 0.408 nan 8.310 nan 0.000 0.478 253 Y N 0.390 120.846 120.300 0.260 0.000 2.470 253 Y HA 0.371 4.921 4.550 0.000 0.000 0.284 253 Y C 0.732 176.706 175.900 0.124 0.000 1.188 253 Y CA -0.510 57.686 58.100 0.159 0.000 1.269 253 Y CB -0.023 38.526 38.460 0.148 0.000 1.094 253 Y HN 0.425 nan 8.280 nan 0.000 0.518 254 V N 2.293 122.342 119.914 0.224 0.000 2.458 254 V HA -0.092 4.028 4.120 0.000 0.000 0.287 254 V C 1.138 177.295 176.094 0.104 0.000 1.009 254 V CA 0.227 62.622 62.300 0.157 0.000 1.091 254 V CB 0.678 32.558 31.823 0.094 0.000 0.960 254 V HN 0.274 nan 8.190 nan 0.000 0.476 255 K N 3.509 123.958 120.400 0.083 0.000 2.365 255 K HA 0.220 4.540 4.320 0.000 0.000 0.197 255 K C 1.018 177.633 176.600 0.025 0.000 1.042 255 K CA 0.594 56.907 56.287 0.042 0.000 0.987 255 K CB -0.092 32.411 32.500 0.006 0.000 0.779 255 K HN 0.744 nan 8.250 nan 0.000 0.484 256 A N 0.000 122.841 122.820 0.035 0.000 2.254 256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 256 A CA 0.000 52.054 52.037 0.028 0.000 0.836 256 A CB 0.000 19.026 19.000 0.044 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486