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 3emy_1_A DATA FIRST_RESID -1 DATA SEQUENCE TGSAPNHPSD SADSEYITSV SIGTPAQVLP LDFDTGSSDL WVFSSETPKS DATA SEQUENCE SATGHAIYTP SKSSSKKVSG ASWSISYGDG SSSGDVYTDK VTIGGFSVNT DATA SEQUENCE QGVESATRVS TEFVQDTVIS GLVGLAFDSG NQVRPPQKTW FSNAASSLAE DATA SEQUENCE PLFTADLRHG QXXNGSYNFG YIDTSVAKGP VAYTPDNSQG FWEFTASGYS DATA SEQUENCE VGGGLRNSIX XXDGIADTGT TLLLLDDNVV DAYYANVQSQ YDNQQEGVVF DATA SEQUENCE DcDEDLPSFS FGVGSSTITI PGDLLNLTPL EEGTcFGGLQ SXXXXSSGIG DATA SEQUENCE INIFGDVALK AALVVFDLGN ERLGWAQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.897 174.700 0.329 0.000 1.109 -1 T CA 0.000 62.210 62.100 0.183 0.000 1.349 -1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 0 G N -0.365 108.720 108.800 0.474 0.000 2.620 0 G HA2 0.646 4.607 3.960 0.002 0.000 0.301 0 G HA3 0.646 4.607 3.960 0.002 0.000 0.301 0 G C -1.329 173.920 174.900 0.582 0.000 1.347 0 G CA -0.897 44.536 45.100 0.555 0.000 0.971 0 G HN 0.976 nan 8.290 nan 0.000 0.488 1 S N -0.591 115.372 115.700 0.438 0.000 2.720 1 S HA 0.703 5.174 4.470 0.002 0.000 0.278 1 S C -0.396 174.365 174.600 0.269 0.000 1.172 1 S CA -0.447 57.969 58.200 0.360 0.000 1.019 1 S CB 1.613 64.998 63.200 0.308 0.000 1.049 1 S HN 1.403 nan 8.310 nan 0.000 0.483 2 A N 4.201 127.175 122.820 0.256 0.000 2.311 2 A HA 0.810 5.131 4.320 0.002 0.000 0.306 2 A C -3.083 174.551 177.584 0.083 0.000 1.189 2 A CA -2.063 50.083 52.037 0.181 0.000 0.791 2 A CB 0.534 19.682 19.000 0.246 0.000 1.172 2 A HN 0.438 nan 8.150 nan 0.000 0.481 3 P HA 0.093 nan 4.420 nan 0.000 0.268 3 P C -0.509 176.786 177.300 -0.009 0.000 1.204 3 P CA 0.102 63.209 63.100 0.010 0.000 0.768 3 P CB 0.554 32.272 31.700 0.029 0.000 0.842 4 N N 1.770 120.437 118.700 -0.056 0.000 2.457 4 N HA 0.469 5.209 4.740 0.002 0.000 0.290 4 N C -0.935 174.623 175.510 0.081 0.000 1.232 4 N CA -0.761 52.253 53.050 -0.060 0.000 0.852 4 N CB 1.986 40.350 38.487 -0.206 0.000 1.313 4 N HN 0.509 nan 8.380 nan 0.000 0.522 5 H N -3.013 116.063 119.070 0.010 0.000 3.012 5 H HA 0.464 5.021 4.556 0.002 0.000 0.367 5 H C -3.334 171.923 175.328 -0.118 0.000 1.211 5 H CA -1.893 54.151 56.048 -0.006 0.000 1.139 5 H CB 1.364 31.091 29.762 -0.058 0.000 1.838 5 H HN 0.347 nan 8.280 nan 0.000 0.550 6 P HA -0.001 nan 4.420 nan 0.000 0.271 6 P C 0.980 178.089 177.300 -0.318 0.000 1.218 6 P CA -0.061 62.649 63.100 -0.651 0.000 0.780 6 P CB 1.020 32.456 31.700 -0.439 0.000 0.901 7 S N 0.654 116.143 115.700 -0.351 0.000 2.489 7 S HA -0.014 4.456 4.470 0.002 0.000 0.228 7 S C 0.437 174.971 174.600 -0.110 0.000 0.995 7 S CA 0.494 58.587 58.200 -0.178 0.000 0.934 7 S CB -0.678 62.416 63.200 -0.177 0.000 0.771 7 S HN 0.618 nan 8.310 nan 0.000 0.522 8 D N -0.245 120.076 120.400 -0.132 0.000 2.768 8 D HA 0.285 4.925 4.640 0.002 0.000 0.327 8 D C 0.532 176.785 176.300 -0.079 0.000 1.302 8 D CA -0.083 53.865 54.000 -0.087 0.000 0.897 8 D CB 0.504 41.258 40.800 -0.077 0.000 1.420 8 D HN 0.032 nan 8.370 nan 0.000 0.494 9 S N -1.524 114.146 115.700 -0.049 0.000 2.555 9 S HA 0.172 4.642 4.470 0.002 0.000 0.230 9 S C 1.410 176.034 174.600 0.040 0.000 0.978 9 S CA 0.532 58.719 58.200 -0.022 0.000 0.934 9 S CB -0.420 62.774 63.200 -0.010 0.000 0.766 9 S HN 0.760 nan 8.310 nan 0.000 0.533 10 A N 0.992 123.822 122.820 0.017 0.000 2.500 10 A HA 0.370 4.691 4.320 0.002 0.000 0.267 10 A C 0.164 177.781 177.584 0.055 0.000 1.290 10 A CA -0.119 51.950 52.037 0.054 0.000 0.928 10 A CB -0.236 18.762 19.000 -0.003 0.000 1.066 10 A HN 0.286 nan 8.150 nan 0.000 0.516 11 D N -0.082 120.321 120.400 0.004 0.000 2.689 11 D HA -0.146 4.495 4.640 0.002 0.000 0.237 11 D C 1.098 177.348 176.300 -0.083 0.000 1.148 11 D CA 1.181 55.131 54.000 -0.082 0.000 0.656 11 D CB -1.658 39.246 40.800 0.174 0.000 1.050 11 D HN 0.369 nan 8.370 nan 0.000 0.426 12 S N -0.420 115.216 115.700 -0.108 0.000 2.370 12 S HA -0.146 4.325 4.470 0.002 0.000 0.226 12 S C 1.039 175.611 174.600 -0.048 0.000 1.033 12 S CA 1.629 59.793 58.200 -0.061 0.000 1.011 12 S CB 0.257 63.411 63.200 -0.076 0.000 0.852 12 S HN 0.730 nan 8.310 nan 0.000 0.457 13 E N -1.517 118.583 120.200 -0.166 0.000 2.447 13 E HA 0.406 4.757 4.350 0.002 0.000 0.279 13 E C -1.931 174.448 176.600 -0.369 0.000 1.053 13 E CA -0.900 55.446 56.400 -0.090 0.000 0.840 13 E CB 0.726 30.412 29.700 -0.023 0.000 1.409 13 E HN 0.187 nan 8.360 nan 0.000 0.461 14 Y N 0.135 120.407 120.300 -0.047 0.000 2.409 14 Y HA 0.544 5.095 4.550 0.001 0.000 0.343 14 Y C -0.200 175.585 175.900 -0.191 0.000 0.973 14 Y CA -0.742 57.288 58.100 -0.117 0.000 1.064 14 Y CB 1.962 40.389 38.460 -0.055 0.000 1.207 14 Y HN 0.342 nan 8.280 nan 0.000 0.452 15 I N 2.768 123.144 120.570 -0.324 0.000 2.474 15 I HA 0.535 4.706 4.170 0.002 0.000 0.294 15 I C -0.698 175.165 176.117 -0.423 0.000 1.005 15 I CA -0.423 60.623 61.300 -0.423 0.000 1.113 15 I CB 2.102 39.728 38.000 -0.624 0.000 1.289 15 I HN 0.566 nan 8.210 nan 0.000 0.436 16 T N 3.072 117.414 114.554 -0.353 0.000 2.916 16 T HA 0.291 4.642 4.350 0.002 0.000 0.298 16 T C -0.404 174.186 174.700 -0.184 0.000 1.031 16 T CA -0.616 61.270 62.100 -0.357 0.000 0.993 16 T CB 1.810 70.117 68.868 -0.936 0.000 1.045 16 T HN 0.433 nan 8.240 nan 0.000 0.454 17 S N 1.587 117.247 115.700 -0.067 0.000 2.565 17 S HA 0.569 5.040 4.470 0.002 0.000 0.276 17 S C -0.170 174.434 174.600 0.006 0.000 1.326 17 S CA -0.599 57.592 58.200 -0.015 0.000 1.045 17 S CB 0.544 63.749 63.200 0.008 0.000 0.918 17 S HN 0.502 nan 8.310 nan 0.000 0.505 18 V N 2.363 122.270 119.914 -0.012 0.000 2.841 18 V HA 0.449 4.570 4.120 0.002 0.000 0.310 18 V C -0.435 175.620 176.094 -0.065 0.000 1.090 18 V CA -0.748 61.516 62.300 -0.059 0.000 0.930 18 V CB 2.437 34.193 31.823 -0.111 0.000 1.014 18 V HN 0.811 nan 8.190 nan 0.000 0.425 19 S N 4.875 120.536 115.700 -0.066 0.000 2.433 19 S HA 0.704 5.175 4.470 0.002 0.000 0.310 19 S C -0.499 174.064 174.600 -0.062 0.000 1.097 19 S CA -0.355 57.821 58.200 -0.040 0.000 1.103 19 S CB 0.667 63.861 63.200 -0.012 0.000 0.992 19 S HN 0.501 nan 8.310 nan 0.000 0.469 20 I N 2.676 123.202 120.570 -0.073 0.000 2.474 20 I HA 0.704 4.875 4.170 0.002 0.000 0.294 20 I C 0.666 176.776 176.117 -0.013 0.000 1.005 20 I CA -0.346 60.879 61.300 -0.125 0.000 1.113 20 I CB 1.575 39.360 38.000 -0.359 0.000 1.289 20 I HN 0.848 nan 8.210 nan 0.000 0.436 21 G N 4.020 112.829 108.800 0.014 0.000 2.710 21 G HA2 -0.120 3.841 3.960 0.002 0.000 0.668 21 G HA3 -0.120 3.841 3.960 0.002 0.000 0.668 21 G C -0.662 174.274 174.900 0.059 0.000 1.320 21 G CA -0.892 44.266 45.100 0.096 0.000 0.860 21 G HN 0.602 nan 8.290 nan 0.000 0.538 22 T N 3.434 118.024 114.554 0.061 0.000 2.906 22 T HA 0.662 5.013 4.350 0.002 0.000 0.302 22 T C -2.132 172.587 174.700 0.033 0.000 1.002 22 T CA -0.351 61.770 62.100 0.036 0.000 0.988 22 T CB 2.533 71.417 68.868 0.027 0.000 0.972 22 T HN 0.688 nan 8.240 nan 0.000 0.447 23 P HA 0.372 nan 4.420 nan 0.000 0.274 23 P C -0.509 176.811 177.300 0.034 0.000 1.260 23 P CA -0.565 62.549 63.100 0.024 0.000 0.793 23 P CB 0.566 32.277 31.700 0.018 0.000 1.048 24 A N 1.280 124.116 122.820 0.027 0.000 2.488 24 A HA 0.110 4.431 4.320 0.002 0.000 0.249 24 A C 0.240 177.847 177.584 0.037 0.000 1.083 24 A CA 0.032 52.086 52.037 0.028 0.000 0.768 24 A CB -0.553 18.457 19.000 0.016 0.000 1.017 24 A HN 0.493 nan 8.150 nan 0.000 0.496 25 Q N 1.519 121.351 119.800 0.053 0.000 2.333 25 Q HA 0.472 4.813 4.340 0.002 0.000 0.265 25 Q C -1.172 174.850 176.000 0.037 0.000 0.989 25 Q CA -0.615 55.227 55.803 0.066 0.000 0.842 25 Q CB 2.207 31.030 28.738 0.142 0.000 1.262 25 Q HN 0.507 nan 8.270 nan 0.000 0.451 26 V N 4.576 124.505 119.914 0.025 0.000 2.350 26 V HA 0.327 4.447 4.120 0.002 0.000 0.276 26 V C -0.533 175.564 176.094 0.005 0.000 1.028 26 V CA -0.503 61.801 62.300 0.007 0.000 0.860 26 V CB 0.834 32.661 31.823 0.007 0.000 0.990 26 V HN 0.560 nan 8.190 nan 0.000 0.453 27 L N 8.334 129.550 121.223 -0.011 0.000 2.365 27 L HA 0.637 4.978 4.340 0.002 0.000 0.273 27 L C -2.384 174.468 176.870 -0.030 0.000 1.000 27 L CA -1.697 53.134 54.840 -0.015 0.000 0.819 27 L CB 2.644 44.690 42.059 -0.021 0.000 1.284 27 L HN 0.398 nan 8.230 nan 0.000 0.418 28 P HA 0.317 nan 4.420 nan 0.000 0.287 28 P C -1.182 176.071 177.300 -0.079 0.000 1.307 28 P CA -0.141 62.929 63.100 -0.050 0.000 0.777 28 P CB 0.688 32.364 31.700 -0.042 0.000 0.883 29 L N 2.378 123.559 121.223 -0.069 0.000 2.323 29 L HA 0.522 4.863 4.340 0.002 0.000 0.265 29 L C 0.301 177.152 176.870 -0.031 0.000 1.012 29 L CA -0.893 53.906 54.840 -0.068 0.000 0.820 29 L CB 2.002 44.037 42.059 -0.040 0.000 1.334 29 L HN 0.231 nan 8.230 nan 0.000 0.427 30 D N 1.240 121.619 120.400 -0.035 0.000 2.373 30 D HA 0.272 4.913 4.640 0.002 0.000 0.227 30 D C -0.875 175.502 176.300 0.127 0.000 1.091 30 D CA -0.190 53.821 54.000 0.017 0.000 0.840 30 D CB 0.557 41.353 40.800 -0.007 0.000 1.060 30 D HN 0.171 nan 8.370 nan 0.000 0.502 31 F N 2.472 122.294 119.950 -0.213 0.000 2.471 31 F HA 0.118 4.646 4.527 0.001 0.000 0.365 31 F C 0.860 176.510 175.800 -0.250 0.000 1.095 31 F CA -0.590 57.184 58.000 -0.377 0.000 1.174 31 F CB 0.923 39.410 39.000 -0.853 0.000 1.105 31 F HN 0.234 nan 8.300 nan 0.000 0.535 32 D N 2.936 123.315 120.400 -0.034 0.000 2.420 32 D HA 0.085 4.726 4.640 0.002 0.000 0.255 32 D C 0.758 177.099 176.300 0.067 0.000 1.185 32 D CA -0.477 53.556 54.000 0.055 0.000 0.904 32 D CB 1.139 42.002 40.800 0.105 0.000 1.102 32 D HN 0.518 nan 8.370 nan 0.000 0.534 33 T N -0.138 114.443 114.554 0.045 0.000 3.160 33 T HA 0.135 4.486 4.350 0.002 0.000 0.257 33 T C 1.443 176.397 174.700 0.424 0.000 1.147 33 T CA 0.222 62.390 62.100 0.113 0.000 1.064 33 T CB 0.153 68.876 68.868 -0.242 0.000 0.949 33 T HN 0.300 nan 8.240 nan 0.000 0.526 34 G N 0.806 109.836 108.800 0.384 0.000 3.337 34 G HA2 0.455 4.416 3.960 0.002 0.000 0.246 34 G HA3 0.455 4.416 3.960 0.002 0.000 0.246 34 G C 0.243 175.487 174.900 0.573 0.000 1.131 34 G CA 0.052 45.468 45.100 0.526 0.000 0.773 34 G HN 0.738 nan 8.290 nan 0.000 0.544 35 S N -2.050 113.907 115.700 0.428 0.000 2.705 35 S HA 0.662 5.133 4.470 0.002 0.000 0.280 35 S C -0.023 174.724 174.600 0.246 0.000 1.174 35 S CA -0.362 58.067 58.200 0.382 0.000 0.823 35 S CB 1.821 65.322 63.200 0.500 0.000 1.162 35 S HN -0.101 nan 8.310 nan 0.000 0.487 36 S N -0.048 115.760 115.700 0.181 0.000 2.780 36 S HA 0.388 4.859 4.470 0.002 0.000 0.248 36 S C -1.347 173.289 174.600 0.060 0.000 1.036 36 S CA -0.322 57.942 58.200 0.106 0.000 1.061 36 S CB -0.051 63.196 63.200 0.079 0.000 1.037 36 S HN 0.704 nan 8.310 nan 0.000 0.584 37 D N 1.403 121.848 120.400 0.076 0.000 2.375 37 D HA 0.366 5.007 4.640 0.002 0.000 0.247 37 D C -0.948 175.330 176.300 -0.037 0.000 1.061 37 D CA -0.322 53.673 54.000 -0.008 0.000 0.834 37 D CB 1.512 42.287 40.800 -0.041 0.000 1.247 37 D HN 0.076 nan 8.370 nan 0.000 0.489 38 L N 4.713 125.865 121.223 -0.119 0.000 2.268 38 L HA 0.435 4.776 4.340 0.002 0.000 0.289 38 L C -0.986 175.774 176.870 -0.183 0.000 1.064 38 L CA -0.562 54.175 54.840 -0.171 0.000 0.824 38 L CB 0.040 42.003 42.059 -0.160 0.000 1.202 38 L HN 0.485 nan 8.230 nan 0.000 0.433 39 W N 6.305 127.411 121.300 -0.323 0.000 2.761 39 W HA 0.698 5.359 4.660 0.001 0.000 0.340 39 W C -1.753 174.695 176.519 -0.119 0.000 1.072 39 W CA -1.030 56.097 57.345 -0.362 0.000 1.215 39 W CB 1.108 30.147 29.460 -0.701 0.000 1.420 39 W HN 0.276 nan 8.180 nan 0.000 0.519 40 V N 0.099 120.192 119.914 0.299 0.000 2.876 40 V HA 0.566 4.687 4.120 0.002 0.000 0.312 40 V C -0.766 175.623 176.094 0.492 0.000 1.085 40 V CA -1.468 60.966 62.300 0.222 0.000 0.945 40 V CB 1.816 33.713 31.823 0.123 0.000 1.017 40 V HN 0.561 nan 8.190 nan 0.000 0.428 41 F N 3.068 123.153 119.950 0.224 0.000 2.572 41 F HA 0.514 5.042 4.527 0.002 0.000 0.370 41 F C 1.239 177.151 175.800 0.187 0.000 1.103 41 F CA 1.420 59.547 58.000 0.213 0.000 1.286 41 F CB 1.121 40.175 39.000 0.090 0.000 1.105 41 F HN 0.985 nan 8.300 nan 0.000 0.583 42 S N -0.055 115.824 115.700 0.297 0.000 2.794 42 S HA 0.311 4.782 4.470 0.002 0.000 0.299 42 S C 0.603 175.267 174.600 0.107 0.000 1.179 42 S CA -0.153 58.166 58.200 0.199 0.000 0.838 42 S CB 1.097 64.405 63.200 0.180 0.000 1.206 42 S HN 0.552 nan 8.310 nan 0.000 0.523 43 S N -0.318 115.386 115.700 0.006 0.000 2.507 43 S HA -0.004 4.467 4.470 0.002 0.000 0.235 43 S C 0.896 175.505 174.600 0.016 0.000 0.988 43 S CA 0.901 59.098 58.200 -0.005 0.000 0.944 43 S CB -0.737 62.421 63.200 -0.071 0.000 0.762 43 S HN 0.741 nan 8.310 nan 0.000 0.526 44 E N 1.000 121.221 120.200 0.035 0.000 2.474 44 E HA 0.082 4.433 4.350 0.002 0.000 0.194 44 E C -0.199 176.422 176.600 0.035 0.000 1.041 44 E CA 0.091 56.521 56.400 0.051 0.000 0.874 44 E CB 0.144 29.901 29.700 0.097 0.000 0.914 44 E HN 0.406 nan 8.360 nan 0.000 0.498 45 T N 3.364 117.943 114.554 0.041 0.000 2.901 45 T HA 0.117 4.467 4.350 0.002 0.000 0.301 45 T C -2.367 172.341 174.700 0.014 0.000 1.012 45 T CA -1.262 60.834 62.100 -0.006 0.000 1.135 45 T CB 0.731 69.590 68.868 -0.016 0.000 0.936 45 T HN -0.101 nan 8.240 nan 0.000 0.539 46 P HA 0.041 nan 4.420 nan 0.000 0.261 46 P C 0.571 177.903 177.300 0.052 0.000 1.173 46 P CA 0.067 63.176 63.100 0.015 0.000 0.760 46 P CB 0.475 32.175 31.700 0.000 0.000 0.783 47 K N 1.403 121.837 120.400 0.057 0.000 2.209 47 K HA -0.124 4.197 4.320 0.002 0.000 0.204 47 K C 1.824 178.480 176.600 0.093 0.000 1.048 47 K CA 1.811 58.145 56.287 0.078 0.000 0.940 47 K CB -0.253 32.283 32.500 0.059 0.000 0.729 47 K HN 0.532 nan 8.250 nan 0.000 0.451 48 S N 0.032 115.778 115.700 0.076 0.000 2.428 48 S HA -0.031 4.440 4.470 0.002 0.000 0.230 48 S C 1.953 176.622 174.600 0.115 0.000 1.014 48 S CA 1.008 59.256 58.200 0.081 0.000 0.957 48 S CB 0.111 63.346 63.200 0.057 0.000 0.784 48 S HN 0.050 nan 8.310 nan 0.000 0.499 49 S N 1.636 117.407 115.700 0.117 0.000 2.439 49 S HA 0.395 4.866 4.470 0.002 0.000 0.224 49 S C 1.972 176.735 174.600 0.270 0.000 1.029 49 S CA 0.512 58.809 58.200 0.162 0.000 0.946 49 S CB -0.214 63.030 63.200 0.074 0.000 0.797 49 S HN 0.704 nan 8.310 nan 0.000 0.504 50 A N 1.085 124.060 122.820 0.259 0.000 2.238 50 A HA 0.235 4.556 4.320 0.002 0.000 0.210 50 A C 1.166 178.955 177.584 0.341 0.000 1.179 50 A CA 0.146 52.394 52.037 0.351 0.000 0.827 50 A CB -0.355 18.846 19.000 0.336 0.000 0.856 50 A HN 0.342 nan 8.150 nan 0.000 0.488 51 T N -0.639 114.078 114.554 0.273 0.000 2.928 51 T HA 0.396 4.747 4.350 0.002 0.000 0.305 51 T C 1.394 176.221 174.700 0.211 0.000 1.035 51 T CA 1.363 63.581 62.100 0.197 0.000 1.145 51 T CB 0.242 69.188 68.868 0.130 0.000 0.963 51 T HN 1.563 nan 8.240 nan 0.000 0.545 52 G N 3.567 112.431 108.800 0.108 0.000 2.199 52 G HA2 -0.177 3.784 3.960 0.002 0.000 0.254 52 G HA3 -0.177 3.784 3.960 0.002 0.000 0.254 52 G C 0.169 175.014 174.900 -0.092 0.000 0.982 52 G CA 0.313 45.412 45.100 -0.002 0.000 0.632 52 G HN 0.893 nan 8.290 nan 0.000 0.529 53 H N 0.659 119.688 119.070 -0.069 0.000 2.479 53 H HA 0.624 5.181 4.556 0.002 0.000 0.335 53 H C 0.689 175.965 175.328 -0.087 0.000 1.142 53 H CA -0.181 55.762 56.048 -0.176 0.000 1.234 53 H CB 1.718 31.207 29.762 -0.455 0.000 1.503 53 H HN 0.483 nan 8.280 nan 0.000 0.510 54 A N 3.342 126.177 122.820 0.025 0.000 2.462 54 A HA 0.391 4.712 4.320 0.002 0.000 0.243 54 A C 0.438 178.079 177.584 0.096 0.000 1.076 54 A CA -0.165 51.899 52.037 0.044 0.000 0.773 54 A CB -0.341 18.668 19.000 0.015 0.000 1.010 54 A HN 0.697 nan 8.150 nan 0.000 0.493 55 I N -1.225 119.418 120.570 0.122 0.000 2.934 55 I HA 0.631 4.802 4.170 0.002 0.000 0.306 55 I C -0.897 175.330 176.117 0.183 0.000 1.110 55 I CA -1.110 60.299 61.300 0.182 0.000 1.019 55 I CB 1.951 40.056 38.000 0.175 0.000 1.227 55 I HN 0.601 nan 8.210 nan 0.000 0.434 56 Y N 2.599 122.935 120.300 0.061 0.000 2.327 56 Y HA 0.554 5.105 4.550 0.002 0.000 0.336 56 Y C -0.656 175.229 175.900 -0.025 0.000 1.035 56 Y CA -0.520 57.584 58.100 0.006 0.000 1.165 56 Y CB 1.415 39.873 38.460 -0.004 0.000 1.181 56 Y HN 0.633 nan 8.280 nan 0.000 0.494 57 T N 10.085 124.396 114.554 -0.404 0.000 2.893 57 T HA 0.226 4.577 4.350 0.002 0.000 0.324 57 T C -2.027 172.210 174.700 -0.772 0.000 1.082 57 T CA -1.253 60.556 62.100 -0.486 0.000 0.983 57 T CB 1.270 70.013 68.868 -0.207 0.000 1.005 57 T HN 0.513 nan 8.240 nan 0.000 0.475 58 P HA -0.075 nan 4.420 nan 0.000 0.223 58 P C 1.617 178.698 177.300 -0.366 0.000 1.151 58 P CA 0.660 63.214 63.100 -0.910 0.000 0.787 58 P CB 0.100 31.109 31.700 -1.152 0.000 0.788 59 S N -0.303 115.233 115.700 -0.273 0.000 2.507 59 S HA -0.030 4.441 4.470 0.002 0.000 0.235 59 S C 1.567 176.115 174.600 -0.087 0.000 0.988 59 S CA 0.690 58.819 58.200 -0.117 0.000 0.944 59 S CB -0.762 62.391 63.200 -0.079 0.000 0.762 59 S HN 0.200 nan 8.310 nan 0.000 0.526 60 K N 1.133 121.465 120.400 -0.113 0.000 2.372 60 K HA 0.253 4.574 4.320 0.002 0.000 0.200 60 K C 0.143 176.726 176.600 -0.027 0.000 1.022 60 K CA -0.044 56.209 56.287 -0.057 0.000 1.125 60 K CB 0.565 33.033 32.500 -0.053 0.000 0.855 60 K HN 0.282 nan 8.250 nan 0.000 0.524 61 S N 1.201 116.884 115.700 -0.028 0.000 2.456 61 S HA 0.083 4.554 4.470 0.002 0.000 0.316 61 S C 0.523 175.142 174.600 0.032 0.000 1.089 61 S CA -0.836 57.382 58.200 0.030 0.000 1.101 61 S CB 1.046 64.308 63.200 0.104 0.000 0.995 61 S HN 0.243 nan 8.310 nan 0.000 0.468 62 S N 3.950 119.669 115.700 0.031 0.000 3.110 62 S HA 0.233 4.703 4.470 0.002 0.000 0.253 62 S C 0.475 175.099 174.600 0.040 0.000 1.074 62 S CA -0.000 58.217 58.200 0.029 0.000 1.201 62 S CB -1.902 61.311 63.200 0.021 0.000 0.889 62 S HN 1.947 nan 8.310 nan 0.000 0.490 63 S N -0.530 115.241 115.700 0.120 0.000 3.535 63 S HA -0.177 4.293 4.470 0.002 0.000 0.851 63 S C -0.734 173.982 174.600 0.194 0.000 1.248 63 S CA 0.133 58.447 58.200 0.190 0.000 0.856 63 S CB -1.015 62.290 63.200 0.174 0.000 0.517 63 S HN 0.847 nan 8.310 nan 0.000 0.312 64 K N 0.524 121.081 120.400 0.261 0.000 2.525 64 K HA 0.506 4.827 4.320 0.002 0.000 0.254 64 K C -0.796 175.918 176.600 0.190 0.000 0.934 64 K CA -0.966 55.439 56.287 0.196 0.000 0.802 64 K CB 2.255 34.813 32.500 0.098 0.000 1.295 64 K HN 0.739 nan 8.250 nan 0.000 0.433 65 K N 1.573 121.999 120.400 0.043 0.000 2.298 65 K HA 0.189 4.510 4.320 0.002 0.000 0.280 65 K C -0.639 175.844 176.600 -0.194 0.000 1.032 65 K CA -0.402 55.678 56.287 -0.345 0.000 0.958 65 K CB 0.856 33.127 32.500 -0.383 0.000 0.978 65 K HN 0.311 nan 8.250 nan 0.000 0.472 66 V N 4.213 123.997 119.914 -0.217 0.000 2.353 66 V HA 0.072 4.193 4.120 0.002 0.000 0.264 66 V C 0.214 176.250 176.094 -0.097 0.000 1.049 66 V CA -0.535 61.705 62.300 -0.100 0.000 0.896 66 V CB 0.734 32.526 31.823 -0.053 0.000 1.025 66 V HN 0.860 nan 8.190 nan 0.000 0.475 67 S N 4.308 119.966 115.700 -0.069 0.000 2.546 67 S HA 0.368 4.839 4.470 0.002 0.000 0.290 67 S C 1.455 176.032 174.600 -0.039 0.000 1.290 67 S CA 0.859 59.026 58.200 -0.056 0.000 1.069 67 S CB 0.190 63.368 63.200 -0.036 0.000 0.846 67 S HN 1.739 nan 8.310 nan 0.000 0.495 68 G N 2.721 111.499 108.800 -0.037 0.000 2.184 68 G HA2 -0.170 3.791 3.960 0.002 0.000 0.264 68 G HA3 -0.170 3.791 3.960 0.002 0.000 0.264 68 G C 0.192 175.085 174.900 -0.012 0.000 0.975 68 G CA 0.234 45.320 45.100 -0.023 0.000 0.642 68 G HN 1.388 nan 8.290 nan 0.000 0.536 69 A N -0.079 122.736 122.820 -0.008 0.000 2.309 69 A HA 0.901 5.222 4.320 0.002 0.000 0.298 69 A C 0.489 178.107 177.584 0.058 0.000 1.165 69 A CA 0.851 52.905 52.037 0.028 0.000 0.821 69 A CB 1.123 20.143 19.000 0.033 0.000 1.102 69 A HN 1.981 nan 8.150 nan 0.000 0.500 70 S N 1.561 117.312 115.700 0.085 0.000 2.651 70 S HA 0.910 5.381 4.470 0.002 0.000 0.279 70 S C -0.998 173.708 174.600 0.177 0.000 1.148 70 S CA -0.627 57.617 58.200 0.074 0.000 0.837 70 S CB 1.601 64.778 63.200 -0.038 0.000 1.138 70 S HN 1.721 nan 8.310 nan 0.000 0.478 71 W N 0.061 121.333 121.300 -0.047 0.000 3.275 71 W HA 0.706 5.367 4.660 0.001 0.000 0.306 71 W C -1.741 174.723 176.519 -0.091 0.000 1.259 71 W CA -0.584 56.728 57.345 -0.054 0.000 1.194 71 W CB 0.553 29.993 29.460 -0.034 0.000 1.375 71 W HN 1.314 nan 8.180 nan 0.000 0.564 72 S N 1.488 117.205 115.700 0.029 0.000 2.537 72 S HA 0.851 5.322 4.470 0.002 0.000 0.270 72 S C -1.419 173.193 174.600 0.020 0.000 1.142 72 S CA -0.828 57.272 58.200 -0.168 0.000 0.870 72 S CB 2.359 65.436 63.200 -0.206 0.000 1.112 72 S HN 0.506 nan 8.310 nan 0.000 0.466 73 I N 1.260 121.807 120.570 -0.039 0.000 2.656 73 I HA 0.496 4.667 4.170 0.002 0.000 0.292 73 I C -0.757 175.215 176.117 -0.243 0.000 1.144 73 I CA -0.611 60.604 61.300 -0.141 0.000 1.038 73 I CB 2.680 40.553 38.000 -0.212 0.000 1.244 73 I HN 0.652 nan 8.210 nan 0.000 0.420 74 S N 3.962 119.516 115.700 -0.244 0.000 2.478 74 S HA 0.628 5.099 4.470 0.002 0.000 0.312 74 S C -0.999 173.511 174.600 -0.151 0.000 1.094 74 S CA -0.507 57.627 58.200 -0.110 0.000 1.081 74 S CB 0.879 64.069 63.200 -0.016 0.000 1.007 74 S HN 0.304 nan 8.310 nan 0.000 0.475 75 Y N 0.399 120.822 120.300 0.205 0.000 2.519 75 Y HA 0.470 5.021 4.550 0.002 0.000 0.324 75 Y C 1.770 177.764 175.900 0.156 0.000 1.214 75 Y CA -0.587 57.646 58.100 0.221 0.000 1.260 75 Y CB 0.581 39.219 38.460 0.297 0.000 1.311 75 Y HN 0.755 nan 8.280 nan 0.000 0.505 76 G N -0.144 108.859 108.800 0.337 0.000 2.448 76 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 76 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 76 G C 0.661 175.656 174.900 0.158 0.000 1.127 76 G CA 1.066 46.289 45.100 0.205 0.000 0.766 76 G HN 0.760 nan 8.290 nan 0.000 0.552 77 D N -1.273 119.228 120.400 0.169 0.000 2.325 77 D HA 0.278 4.918 4.640 0.002 0.000 0.225 77 D C 1.630 177.981 176.300 0.084 0.000 1.096 77 D CA 0.381 54.440 54.000 0.097 0.000 0.844 77 D CB -0.351 40.482 40.800 0.056 0.000 0.925 77 D HN 0.399 nan 8.370 nan 0.000 0.513 78 G N 0.070 108.944 108.800 0.123 0.000 2.195 78 G HA2 -0.312 3.649 3.960 0.002 0.000 0.246 78 G HA3 -0.312 3.649 3.960 0.002 0.000 0.246 78 G C 0.599 175.567 174.900 0.113 0.000 0.984 78 G CA 0.449 45.608 45.100 0.098 0.000 0.633 78 G HN 0.810 nan 8.290 nan 0.000 0.525 79 S N -0.169 115.614 115.700 0.138 0.000 2.633 79 S HA 0.815 5.286 4.470 0.002 0.000 0.257 79 S C 0.313 175.167 174.600 0.422 0.000 1.265 79 S CA 0.997 59.278 58.200 0.134 0.000 0.980 79 S CB 1.767 64.820 63.200 -0.244 0.000 1.017 79 S HN 2.255 nan 8.310 nan 0.000 0.577 80 S N -1.354 114.321 115.700 -0.043 0.000 2.622 80 S HA 0.645 5.116 4.470 0.002 0.000 0.275 80 S C -1.033 173.134 174.600 -0.721 0.000 1.112 80 S CA -0.415 57.510 58.200 -0.458 0.000 0.837 80 S CB 0.586 63.150 63.200 -1.060 0.000 1.082 80 S HN 2.038 nan 8.310 nan 0.000 0.456 81 S N -0.260 114.746 115.700 -1.156 0.000 2.588 81 S HA 1.024 5.495 4.470 0.002 0.000 0.269 81 S C -0.038 173.548 174.600 -1.690 0.000 1.157 81 S CA -0.315 56.908 58.200 -1.629 0.000 0.824 81 S CB 0.960 63.679 63.200 -0.801 0.000 1.126 81 S HN 2.480 nan 8.310 nan 0.000 0.464 82 G N 0.618 108.319 108.800 -1.831 0.000 2.356 82 G HA2 0.527 4.488 3.960 0.002 0.000 0.281 82 G HA3 0.527 4.488 3.960 0.002 0.000 0.281 82 G C -2.177 172.493 174.900 -0.383 0.000 1.246 82 G CA 0.032 44.669 45.100 -0.772 0.000 0.889 82 G HN 1.011 nan 8.290 nan 0.000 0.486 83 D N -1.782 118.713 120.400 0.159 0.000 2.712 83 D HA 0.733 5.374 4.640 0.002 0.000 0.252 83 D C -0.570 175.978 176.300 0.413 0.000 1.123 83 D CA -0.936 53.202 54.000 0.229 0.000 1.109 83 D CB 1.395 42.232 40.800 0.062 0.000 1.313 83 D HN 0.677 nan 8.370 nan 0.000 0.629 84 V N -0.393 119.614 119.914 0.156 0.000 2.760 84 V HA 0.424 4.545 4.120 0.002 0.000 0.309 84 V C -1.403 174.634 176.094 -0.096 0.000 1.077 84 V CA -0.736 61.648 62.300 0.139 0.000 0.910 84 V CB 1.323 33.206 31.823 0.101 0.000 1.008 84 V HN 0.519 nan 8.190 nan 0.000 0.424 85 Y N 1.180 121.560 120.300 0.133 0.000 2.587 85 Y HA 0.736 5.287 4.550 0.002 0.000 0.337 85 Y C 0.748 176.697 175.900 0.082 0.000 1.065 85 Y CA -0.695 57.481 58.100 0.127 0.000 1.126 85 Y CB 2.311 40.902 38.460 0.219 0.000 1.279 85 Y HN 0.711 nan 8.280 nan 0.000 0.489 86 T N -1.406 113.287 114.554 0.231 0.000 2.918 86 T HA 0.700 5.051 4.350 0.002 0.000 0.286 86 T C -1.189 173.607 174.700 0.160 0.000 1.026 86 T CA -0.569 61.614 62.100 0.140 0.000 1.031 86 T CB 2.251 71.161 68.868 0.071 0.000 1.046 86 T HN 0.549 nan 8.240 nan 0.000 0.479 87 D N -0.325 120.127 120.400 0.086 0.000 2.692 87 D HA 0.241 4.881 4.640 0.002 0.000 0.290 87 D C -1.353 174.960 176.300 0.021 0.000 1.281 87 D CA -0.724 53.319 54.000 0.072 0.000 0.804 87 D CB 2.238 43.094 40.800 0.093 0.000 1.331 87 D HN 0.743 nan 8.370 nan 0.000 0.432 88 K N 0.932 121.342 120.400 0.017 0.000 2.368 88 K HA 0.448 4.769 4.320 0.002 0.000 0.282 88 K C -1.167 175.436 176.600 0.006 0.000 1.035 88 K CA -0.233 56.056 56.287 0.004 0.000 0.973 88 K CB 0.559 33.058 32.500 -0.001 0.000 0.957 88 K HN 0.145 nan 8.250 nan 0.000 0.474 89 V N 3.932 123.885 119.914 0.066 0.000 2.525 89 V HA 0.234 4.354 4.120 0.002 0.000 0.299 89 V C -0.777 175.452 176.094 0.225 0.000 1.034 89 V CA -0.800 61.555 62.300 0.092 0.000 0.863 89 V CB 1.980 33.887 31.823 0.139 0.000 0.999 89 V HN 0.878 nan 8.190 nan 0.000 0.423 90 T N 6.472 121.066 114.554 0.068 0.000 2.792 90 T HA 0.708 5.059 4.350 0.002 0.000 0.280 90 T C -0.429 174.259 174.700 -0.020 0.000 0.990 90 T CA -0.203 61.955 62.100 0.097 0.000 0.960 90 T CB 1.166 70.059 68.868 0.042 0.000 0.939 90 T HN 0.396 nan 8.240 nan 0.000 0.439 91 I N 1.910 122.472 120.570 -0.013 0.000 2.466 91 I HA 0.459 4.630 4.170 0.002 0.000 0.289 91 I C 1.030 177.211 176.117 0.107 0.000 1.026 91 I CA -0.634 60.566 61.300 -0.166 0.000 1.078 91 I CB 1.764 39.258 38.000 -0.844 0.000 1.249 91 I HN 0.905 nan 8.210 nan 0.000 0.429 92 G N 4.213 113.106 108.800 0.155 0.000 2.283 92 G HA2 -0.180 3.781 3.960 0.002 0.000 0.280 92 G HA3 -0.180 3.781 3.960 0.002 0.000 0.280 92 G C 0.999 176.044 174.900 0.243 0.000 1.029 92 G CA 0.736 45.975 45.100 0.231 0.000 0.840 92 G HN 1.544 nan 8.290 nan 0.000 0.505 93 G N -2.088 106.826 108.800 0.190 0.000 2.176 93 G HA2 -0.134 3.827 3.960 0.002 0.000 0.253 93 G HA3 -0.134 3.827 3.960 0.002 0.000 0.253 93 G C 0.310 175.342 174.900 0.220 0.000 0.979 93 G CA 0.560 45.762 45.100 0.170 0.000 0.641 93 G HN 1.739 nan 8.290 nan 0.000 0.530 94 F N 2.562 122.617 119.950 0.175 0.000 2.420 94 F HA 0.696 5.224 4.527 0.002 0.000 0.342 94 F C 0.281 176.217 175.800 0.227 0.000 1.113 94 F CA -0.492 57.621 58.000 0.189 0.000 1.059 94 F CB 1.778 40.929 39.000 0.251 0.000 1.128 94 F HN 0.025 nan 8.300 nan 0.000 0.475 95 S N 4.309 119.630 115.700 -0.633 0.000 2.475 95 S HA 0.615 5.085 4.470 0.002 0.000 0.298 95 S C -0.938 173.411 174.600 -0.418 0.000 1.119 95 S CA -0.748 57.281 58.200 -0.285 0.000 1.085 95 S CB 1.810 64.873 63.200 -0.228 0.000 1.028 95 S HN 0.416 nan 8.310 nan 0.000 0.489 96 V N 4.068 123.895 119.914 -0.145 0.000 2.347 96 V HA 0.243 4.363 4.120 0.002 0.000 0.280 96 V C 0.728 176.747 176.094 -0.124 0.000 1.021 96 V CA -0.675 61.475 62.300 -0.251 0.000 0.847 96 V CB 1.279 32.821 31.823 -0.468 0.000 0.990 96 V HN 0.799 nan 8.190 nan 0.000 0.444 97 N N 2.698 121.317 118.700 -0.136 0.000 2.270 97 N HA -0.046 4.695 4.740 0.002 0.000 0.181 97 N C 0.646 176.128 175.510 -0.047 0.000 1.016 97 N CA 0.979 53.980 53.050 -0.081 0.000 0.870 97 N CB 0.247 38.685 38.487 -0.082 0.000 0.979 97 N HN 0.624 nan 8.380 nan 0.000 0.431 98 T N 1.050 115.570 114.554 -0.056 0.000 3.141 98 T HA 0.214 4.565 4.350 0.002 0.000 0.377 98 T C -0.611 174.067 174.700 -0.036 0.000 1.258 98 T CA -0.544 61.539 62.100 -0.029 0.000 1.263 98 T CB 1.579 70.430 68.868 -0.029 0.000 1.066 98 T HN -0.019 nan 8.240 nan 0.000 0.546 99 Q N 1.868 121.660 119.800 -0.014 0.000 2.309 99 Q HA 0.653 4.994 4.340 0.002 0.000 0.264 99 Q C 0.202 176.207 176.000 0.007 0.000 1.008 99 Q CA -0.431 55.366 55.803 -0.010 0.000 0.853 99 Q CB 1.306 30.075 28.738 0.051 0.000 1.314 99 Q HN 0.597 nan 8.270 nan 0.000 0.448 100 G N 2.113 110.912 108.800 -0.003 0.000 2.299 100 G HA2 0.403 4.364 3.960 0.002 0.000 0.256 100 G HA3 0.403 4.364 3.960 0.002 0.000 0.256 100 G C -0.918 173.971 174.900 -0.018 0.000 1.259 100 G CA -0.247 44.853 45.100 0.000 0.000 0.943 100 G HN 0.459 nan 8.290 nan 0.000 0.479 101 V N 4.011 123.936 119.914 0.018 0.000 2.349 101 V HA 0.207 4.328 4.120 0.002 0.000 0.284 101 V C -0.008 176.132 176.094 0.076 0.000 1.014 101 V CA -0.722 61.567 62.300 -0.017 0.000 0.826 101 V CB 1.374 33.140 31.823 -0.095 0.000 1.009 101 V HN 0.827 nan 8.190 nan 0.000 0.431 102 E N 2.557 122.716 120.200 -0.068 0.000 2.152 102 E HA 0.278 4.629 4.350 0.002 0.000 0.285 102 E C -0.048 176.688 176.600 0.227 0.000 1.043 102 E CA -0.078 56.219 56.400 -0.173 0.000 0.839 102 E CB 1.343 30.387 29.700 -1.093 0.000 1.069 102 E HN 0.573 nan 8.360 nan 0.000 0.399 103 S N 2.675 118.707 115.700 0.553 0.000 2.465 103 S HA 0.393 4.864 4.470 0.002 0.000 0.279 103 S C -0.185 174.777 174.600 0.604 0.000 1.201 103 S CA -0.729 57.808 58.200 0.562 0.000 1.053 103 S CB 0.480 64.008 63.200 0.546 0.000 0.953 103 S HN 0.549 nan 8.310 nan 0.000 0.488 104 A N 4.306 127.418 122.820 0.487 0.000 2.404 104 A HA 0.435 4.756 4.320 0.002 0.000 0.273 104 A C 1.313 178.882 177.584 -0.025 0.000 1.144 104 A CA -0.094 52.062 52.037 0.199 0.000 0.806 104 A CB -0.076 18.890 19.000 -0.058 0.000 1.080 104 A HN 1.036 nan 8.150 nan 0.000 0.509 105 T N -0.168 114.297 114.554 -0.150 0.000 3.086 105 T HA 0.273 4.624 4.350 0.002 0.000 0.250 105 T C 0.576 175.162 174.700 -0.191 0.000 1.074 105 T CA 0.122 62.141 62.100 -0.134 0.000 0.988 105 T CB -0.137 68.664 68.868 -0.112 0.000 0.988 105 T HN 0.683 nan 8.240 nan 0.000 0.530 106 R N 0.769 121.095 120.500 -0.289 0.000 2.548 106 R HA 0.576 4.917 4.340 0.002 0.000 0.280 106 R C -1.870 174.244 176.300 -0.310 0.000 1.061 106 R CA -0.708 55.241 56.100 -0.251 0.000 0.915 106 R CB 2.288 32.447 30.300 -0.235 0.000 1.210 106 R HN 0.205 nan 8.270 nan 0.000 0.442 107 V N 0.433 120.220 119.914 -0.212 0.000 3.007 107 V HA 0.700 4.821 4.120 0.002 0.000 0.311 107 V C -0.129 176.002 176.094 0.063 0.000 1.120 107 V CA -0.783 61.436 62.300 -0.135 0.000 0.980 107 V CB 1.798 33.488 31.823 -0.222 0.000 1.033 107 V HN 0.898 nan 8.190 nan 0.000 0.429 108 S N 0.747 116.582 115.700 0.225 0.000 2.645 108 S HA 0.243 4.713 4.470 0.002 0.000 0.266 108 S C 1.314 176.021 174.600 0.178 0.000 1.258 108 S CA 0.555 58.857 58.200 0.170 0.000 0.990 108 S CB 1.142 64.437 63.200 0.158 0.000 0.967 108 S HN 1.418 nan 8.310 nan 0.000 0.556 109 T N 0.538 115.153 114.554 0.102 0.000 2.737 109 T HA -0.169 4.182 4.350 0.002 0.000 0.269 109 T C 1.379 176.133 174.700 0.090 0.000 1.040 109 T CA 2.223 64.381 62.100 0.097 0.000 1.142 109 T CB -0.874 68.029 68.868 0.058 0.000 0.861 109 T HN 0.748 nan 8.240 nan 0.000 0.456 110 E N 0.371 120.569 120.200 -0.004 0.000 2.070 110 E HA -0.075 4.276 4.350 0.002 0.000 0.197 110 E C 1.782 178.362 176.600 -0.032 0.000 1.004 110 E CA 1.658 57.993 56.400 -0.109 0.000 0.805 110 E CB -0.546 28.962 29.700 -0.320 0.000 0.744 110 E HN 0.698 nan 8.360 nan 0.000 0.451 111 F N -0.349 119.761 119.950 0.266 0.000 2.206 111 F HA -0.129 4.399 4.527 0.001 0.000 0.298 111 F C 2.245 178.360 175.800 0.525 0.000 1.090 111 F CA 0.316 58.575 58.000 0.432 0.000 1.323 111 F CB -0.312 39.031 39.000 0.571 0.000 1.028 111 F HN -0.111 nan 8.300 nan 0.000 0.492 112 V N -0.058 120.185 119.914 0.548 0.000 2.287 112 V HA -0.307 3.814 4.120 0.002 0.000 0.248 112 V C 2.300 178.676 176.094 0.469 0.000 1.053 112 V CA 1.773 64.369 62.300 0.494 0.000 1.027 112 V CB -0.587 31.413 31.823 0.295 0.000 0.646 112 V HN 0.349 nan 8.190 nan 0.000 0.447 113 Q N -0.547 119.420 119.800 0.277 0.000 2.369 113 Q HA -0.083 4.258 4.340 0.002 0.000 0.206 113 Q C 0.874 176.940 176.000 0.110 0.000 0.963 113 Q CA 0.670 56.567 55.803 0.157 0.000 0.894 113 Q CB -0.326 28.460 28.738 0.080 0.000 0.965 113 Q HN 0.582 nan 8.270 nan 0.000 0.475 114 D N 0.951 121.459 120.400 0.181 0.000 2.563 114 D HA 0.013 4.654 4.640 0.002 0.000 0.222 114 D C 1.040 177.307 176.300 -0.054 0.000 1.145 114 D CA 0.019 54.069 54.000 0.084 0.000 1.001 114 D CB 0.376 41.268 40.800 0.152 0.000 1.049 114 D HN 0.131 nan 8.370 nan 0.000 0.515 115 T N -1.507 112.877 114.554 -0.282 0.000 2.881 115 T HA -0.178 4.173 4.350 0.002 0.000 0.270 115 T C 1.915 176.289 174.700 -0.543 0.000 1.068 115 T CA 1.248 62.881 62.100 -0.779 0.000 1.131 115 T CB -0.480 68.090 68.868 -0.497 0.000 0.871 115 T HN 0.169 nan 8.240 nan 0.000 0.479 116 V N 0.461 120.222 119.914 -0.256 0.000 3.305 116 V HA 0.310 4.431 4.120 0.002 0.000 0.269 116 V C 1.145 177.161 176.094 -0.130 0.000 1.157 116 V CA 0.038 62.242 62.300 -0.160 0.000 1.157 116 V CB -1.595 30.176 31.823 -0.087 0.000 0.772 116 V HN 0.770 nan 8.190 nan 0.000 0.498 117 I N -3.363 117.137 120.570 -0.117 0.000 2.910 117 I HA 0.740 4.910 4.170 0.002 0.000 0.310 117 I C 0.356 176.387 176.117 -0.143 0.000 1.043 117 I CA -0.614 60.632 61.300 -0.089 0.000 1.053 117 I CB 2.135 40.114 38.000 -0.034 0.000 1.242 117 I HN -0.169 nan 8.210 nan 0.000 0.452 118 S N 1.965 117.568 115.700 -0.161 0.000 2.952 118 S HA 0.681 5.152 4.470 0.002 0.000 0.251 118 S C 0.169 174.747 174.600 -0.037 0.000 1.021 118 S CA 0.086 58.177 58.200 -0.181 0.000 1.067 118 S CB 0.323 63.479 63.200 -0.072 0.000 1.002 118 S HN 1.304 nan 8.310 nan 0.000 0.574 119 G N 1.065 109.681 108.800 -0.307 0.000 2.302 119 G HA2 0.236 4.196 3.960 0.002 0.000 0.276 119 G HA3 0.236 4.196 3.960 0.002 0.000 0.276 119 G C -2.476 171.932 174.900 -0.820 0.000 1.316 119 G CA -0.950 43.533 45.100 -1.028 0.000 0.988 119 G HN 0.147 nan 8.290 nan 0.000 0.479 120 L N -0.561 120.054 121.223 -1.013 0.000 2.388 120 L HA 0.761 5.102 4.340 0.002 0.000 0.264 120 L C -0.020 176.612 176.870 -0.395 0.000 0.998 120 L CA -0.861 53.656 54.840 -0.538 0.000 0.817 120 L CB 2.227 44.017 42.059 -0.449 0.000 1.338 120 L HN 0.608 nan 8.230 nan 0.000 0.414 121 V N 1.779 121.523 119.914 -0.282 0.000 2.328 121 V HA 0.590 4.711 4.120 0.002 0.000 0.278 121 V C 0.566 176.497 176.094 -0.272 0.000 1.021 121 V CA -0.739 61.331 62.300 -0.383 0.000 0.838 121 V CB 1.215 32.566 31.823 -0.786 0.000 0.999 121 V HN 0.835 nan 8.190 nan 0.000 0.447 122 G N 4.300 113.016 108.800 -0.140 0.000 2.364 122 G HA2 0.485 4.446 3.960 0.002 0.000 0.267 122 G HA3 0.485 4.446 3.960 0.002 0.000 0.267 122 G C 0.106 174.977 174.900 -0.048 0.000 1.233 122 G CA -0.245 44.848 45.100 -0.013 0.000 0.885 122 G HN 0.740 nan 8.290 nan 0.000 0.490 123 L N 2.021 123.236 121.223 -0.013 0.000 3.122 123 L HA 0.318 4.659 4.340 0.002 0.000 0.274 123 L C 1.538 178.597 176.870 0.315 0.000 1.222 123 L CA -0.305 54.543 54.840 0.013 0.000 1.028 123 L CB 0.165 42.049 42.059 -0.293 0.000 1.386 123 L HN 0.620 nan 8.230 nan 0.000 0.578 124 A N -0.166 122.837 122.820 0.305 0.000 2.445 124 A HA 0.539 4.860 4.320 0.002 0.000 0.270 124 A C -0.290 177.302 177.584 0.014 0.000 1.495 124 A CA -0.163 52.078 52.037 0.340 0.000 0.840 124 A CB 0.042 19.252 19.000 0.351 0.000 1.472 124 A HN 0.041 nan 8.150 nan 0.000 0.541 125 F N -0.513 119.431 119.950 -0.011 0.000 2.382 125 F HA 0.187 4.715 4.527 0.002 0.000 0.331 125 F C 1.338 177.126 175.800 -0.021 0.000 1.121 125 F CA 0.164 58.128 58.000 -0.060 0.000 1.183 125 F CB 0.550 39.445 39.000 -0.176 0.000 1.207 125 F HN 0.551 nan 8.300 nan 0.000 0.555 126 D N 0.038 120.529 120.400 0.152 0.000 2.178 126 D HA -0.153 4.488 4.640 0.002 0.000 0.201 126 D C 2.271 178.609 176.300 0.063 0.000 0.980 126 D CA 1.663 55.712 54.000 0.081 0.000 0.842 126 D CB -0.302 40.538 40.800 0.067 0.000 0.948 126 D HN 0.513 nan 8.370 nan 0.000 0.472 127 S N -0.202 115.542 115.700 0.073 0.000 2.419 127 S HA -0.103 4.368 4.470 0.002 0.000 0.235 127 S C 2.098 176.695 174.600 -0.005 0.000 1.019 127 S CA 1.270 59.481 58.200 0.018 0.000 0.982 127 S CB -0.688 62.503 63.200 -0.014 0.000 0.789 127 S HN 0.243 nan 8.310 nan 0.000 0.490 128 G N 1.255 110.052 108.800 -0.005 0.000 2.813 128 G HA2 0.033 3.994 3.960 0.002 0.000 0.209 128 G HA3 0.033 3.994 3.960 0.002 0.000 0.209 128 G C 0.410 175.316 174.900 0.010 0.000 1.150 128 G CA -0.280 44.801 45.100 -0.032 0.000 0.785 128 G HN 0.603 nan 8.290 nan 0.000 0.535 129 N N 0.267 118.981 118.700 0.024 0.000 2.458 129 N HA 0.057 4.798 4.740 0.002 0.000 0.258 129 N C 1.159 176.692 175.510 0.038 0.000 1.219 129 N CA 0.051 53.120 53.050 0.031 0.000 0.902 129 N CB 0.599 39.098 38.487 0.021 0.000 1.076 129 N HN -0.106 nan 8.380 nan 0.000 0.455 130 Q N 1.684 121.519 119.800 0.060 0.000 2.319 130 Q HA 0.160 4.501 4.340 0.002 0.000 0.202 130 Q C -0.383 175.695 176.000 0.129 0.000 0.896 130 Q CA -0.053 55.805 55.803 0.091 0.000 0.942 130 Q CB 0.274 29.090 28.738 0.130 0.000 1.083 130 Q HN 0.432 nan 8.270 nan 0.000 0.510 131 V N 2.291 122.270 119.914 0.108 0.000 2.585 131 V HA 0.052 4.173 4.120 0.002 0.000 0.296 131 V C 0.554 176.697 176.094 0.082 0.000 1.035 131 V CA 0.432 62.809 62.300 0.128 0.000 1.084 131 V CB 0.399 32.272 31.823 0.083 0.000 0.953 131 V HN 0.127 nan 8.190 nan 0.000 0.483 132 R N 5.920 126.469 120.500 0.082 0.000 2.740 132 R HA 0.425 4.766 4.340 0.002 0.000 0.282 132 R C -2.356 173.964 176.300 0.033 0.000 0.969 132 R CA -1.886 54.240 56.100 0.044 0.000 0.918 132 R CB 1.820 32.138 30.300 0.030 0.000 1.175 132 R HN 0.432 nan 8.270 nan 0.000 0.464 133 P HA 0.162 nan 4.420 nan 0.000 0.246 133 P C -2.378 174.930 177.300 0.014 0.000 1.686 133 P CA -0.645 62.462 63.100 0.012 0.000 0.867 133 P CB -0.257 31.446 31.700 0.005 0.000 1.733 134 P HA 0.395 nan 4.420 nan 0.000 0.310 134 P C -0.798 176.507 177.300 0.008 0.000 1.363 134 P CA -0.641 62.469 63.100 0.017 0.000 1.157 134 P CB 1.760 33.469 31.700 0.015 0.000 1.681 135 Q N 0.875 120.677 119.800 0.003 0.000 2.245 135 Q HA 0.366 4.707 4.340 0.002 0.000 0.256 135 Q C -0.320 175.674 176.000 -0.009 0.000 0.942 135 Q CA -0.512 55.286 55.803 -0.009 0.000 0.896 135 Q CB 2.213 30.939 28.738 -0.020 0.000 1.272 135 Q HN 0.321 nan 8.270 nan 0.000 0.442 136 K N 1.045 121.434 120.400 -0.017 0.000 2.237 136 K HA 0.166 4.487 4.320 0.002 0.000 0.270 136 K C 0.544 177.133 176.600 -0.018 0.000 1.015 136 K CA -0.144 56.132 56.287 -0.018 0.000 0.949 136 K CB 0.488 32.965 32.500 -0.039 0.000 0.976 136 K HN 0.662 nan 8.250 nan 0.000 0.472 137 T N -1.600 112.954 114.554 0.001 0.000 2.802 137 T HA -0.040 4.311 4.350 0.002 0.000 0.305 137 T C 0.982 175.698 174.700 0.026 0.000 1.053 137 T CA -0.455 61.660 62.100 0.026 0.000 1.058 137 T CB 0.479 69.384 68.868 0.062 0.000 0.988 137 T HN 0.815 nan 8.240 nan 0.000 0.539 138 W N 1.256 122.468 121.300 -0.146 0.000 2.363 138 W HA -0.040 4.621 4.660 0.001 0.000 0.296 138 W C 1.861 178.282 176.519 -0.164 0.000 1.212 138 W CA 0.751 57.986 57.345 -0.183 0.000 1.260 138 W CB -0.433 28.858 29.460 -0.281 0.000 1.131 138 W HN 0.794 nan 8.180 nan 0.000 0.530 139 F N 0.397 120.391 119.950 0.074 0.000 2.146 139 F HA -0.172 4.356 4.527 0.001 0.000 0.298 139 F C 2.824 178.574 175.800 -0.084 0.000 1.096 139 F CA 2.104 60.099 58.000 -0.008 0.000 1.275 139 F CB -0.899 38.141 39.000 0.065 0.000 1.008 139 F HN -0.145 nan 8.300 nan 0.000 0.480 140 S N 0.297 115.914 115.700 -0.139 0.000 2.359 140 S HA -0.277 4.194 4.470 0.002 0.000 0.224 140 S C 1.765 176.186 174.600 -0.299 0.000 1.035 140 S CA 2.207 60.294 58.200 -0.188 0.000 1.018 140 S CB -0.765 62.409 63.200 -0.044 0.000 0.876 140 S HN 0.612 nan 8.310 nan 0.000 0.448 141 N N 0.632 119.148 118.700 -0.307 0.000 2.166 141 N HA -0.009 4.732 4.740 0.002 0.000 0.186 141 N C 1.897 177.142 175.510 -0.441 0.000 1.019 141 N CA 1.054 53.906 53.050 -0.330 0.000 0.856 141 N CB -0.277 38.013 38.487 -0.329 0.000 0.993 141 N HN 0.519 nan 8.380 nan 0.000 0.426 142 A N 0.738 123.141 122.820 -0.695 0.000 2.016 142 A HA 0.169 4.490 4.320 0.002 0.000 0.217 142 A C 2.236 179.488 177.584 -0.552 0.000 1.162 142 A CA 1.171 52.804 52.037 -0.674 0.000 0.662 142 A CB -0.497 17.796 19.000 -1.178 0.000 0.812 142 A HN 0.322 nan 8.150 nan 0.000 0.450 143 A N 0.582 122.993 122.820 -0.682 0.000 1.933 143 A HA -0.098 4.223 4.320 0.002 0.000 0.218 143 A C 2.395 179.818 177.584 -0.269 0.000 1.175 143 A CA 2.130 53.810 52.037 -0.595 0.000 0.628 143 A CB -0.829 17.836 19.000 -0.559 0.000 0.814 143 A HN 0.974 nan 8.150 nan 0.000 0.444 144 S N -0.299 115.281 115.700 -0.200 0.000 2.561 144 S HA -0.018 4.453 4.470 0.002 0.000 0.225 144 S C 1.525 176.088 174.600 -0.061 0.000 0.977 144 S CA 1.124 59.264 58.200 -0.100 0.000 0.926 144 S CB -0.363 62.789 63.200 -0.079 0.000 0.769 144 S HN 0.874 nan 8.310 nan 0.000 0.533 145 S N 0.065 115.729 115.700 -0.059 0.000 2.559 145 S HA 0.426 4.897 4.470 0.002 0.000 0.226 145 S C 0.326 174.964 174.600 0.064 0.000 1.000 145 S CA -0.705 57.528 58.200 0.055 0.000 0.948 145 S CB -0.390 62.886 63.200 0.127 0.000 0.870 145 S HN 0.411 nan 8.310 nan 0.000 0.497 146 L N 1.101 122.242 121.223 -0.137 0.000 2.456 146 L HA 0.528 4.869 4.340 0.002 0.000 0.257 146 L C 1.914 178.762 176.870 -0.035 0.000 1.162 146 L CA -0.184 54.522 54.840 -0.223 0.000 0.808 146 L CB 0.340 42.244 42.059 -0.259 0.000 1.136 146 L HN 0.238 nan 8.230 nan 0.000 0.466 147 A N 0.863 123.691 122.820 0.013 0.000 1.892 147 A HA -0.090 4.231 4.320 0.002 0.000 0.218 147 A C 0.660 178.282 177.584 0.063 0.000 1.188 147 A CA 1.462 53.530 52.037 0.053 0.000 0.631 147 A CB -0.193 18.852 19.000 0.074 0.000 0.822 147 A HN 0.724 nan 8.150 nan 0.000 0.447 148 E N -1.792 118.464 120.200 0.093 0.000 2.367 148 E HA 0.364 4.714 4.350 0.002 0.000 0.273 148 E C -2.919 173.775 176.600 0.158 0.000 0.903 148 E CA -2.128 54.337 56.400 0.108 0.000 0.764 148 E CB 1.579 31.352 29.700 0.120 0.000 1.252 148 E HN 0.025 nan 8.360 nan 0.000 0.446 149 P HA 0.221 nan 4.420 nan 0.000 0.209 149 P C -0.760 176.859 177.300 0.532 0.000 1.843 149 P CA -0.269 62.978 63.100 0.244 0.000 0.985 149 P CB -0.340 31.436 31.700 0.127 0.000 1.904 150 L N -0.311 121.277 121.223 0.607 0.000 2.415 150 L HA 0.875 5.216 4.340 0.002 0.000 0.256 150 L C -0.876 176.138 176.870 0.239 0.000 1.010 150 L CA -1.500 53.555 54.840 0.360 0.000 0.826 150 L CB 1.515 43.649 42.059 0.125 0.000 1.405 150 L HN -0.020 nan 8.230 nan 0.000 0.410 151 F N -1.646 118.096 119.950 -0.347 0.000 2.626 151 F HA 0.980 5.508 4.527 0.001 0.000 0.311 151 F C -0.508 175.052 175.800 -0.400 0.000 1.088 151 F CA -0.251 57.424 58.000 -0.542 0.000 0.949 151 F CB 1.752 40.140 39.000 -1.021 0.000 1.322 151 F HN 0.819 nan 8.300 nan 0.000 0.461 152 T N -0.110 114.286 114.554 -0.264 0.000 2.908 152 T HA 0.875 5.226 4.350 0.002 0.000 0.290 152 T C -0.957 173.713 174.700 -0.051 0.000 1.034 152 T CA -0.601 61.352 62.100 -0.244 0.000 1.010 152 T CB 1.553 70.233 68.868 -0.314 0.000 1.068 152 T HN 1.324 nan 8.240 nan 0.000 0.481 153 A N 1.715 124.506 122.820 -0.048 0.000 2.318 153 A HA 0.659 4.980 4.320 0.002 0.000 0.317 153 A C -0.847 176.567 177.584 -0.283 0.000 1.159 153 A CA -0.670 51.316 52.037 -0.086 0.000 0.799 153 A CB 1.049 20.145 19.000 0.160 0.000 1.194 153 A HN 0.849 nan 8.150 nan 0.000 0.479 154 D N 3.229 123.382 120.400 -0.412 0.000 2.446 154 D HA 0.479 5.120 4.640 0.002 0.000 0.251 154 D C -0.848 175.194 176.300 -0.430 0.000 1.137 154 D CA 0.008 53.804 54.000 -0.340 0.000 0.890 154 D CB 0.351 40.990 40.800 -0.269 0.000 1.071 154 D HN 0.422 nan 8.370 nan 0.000 0.528 155 L N 3.250 124.215 121.223 -0.431 0.000 2.331 155 L HA 0.652 4.993 4.340 0.002 0.000 0.275 155 L C 0.668 177.368 176.870 -0.285 0.000 1.022 155 L CA -0.936 53.545 54.840 -0.598 0.000 0.812 155 L CB 1.748 43.260 42.059 -0.911 0.000 1.257 155 L HN 0.142 nan 8.230 nan 0.000 0.435 156 R N -0.283 120.146 120.500 -0.118 0.000 2.795 156 R HA 0.337 4.678 4.340 0.002 0.000 0.275 156 R C -1.139 175.299 176.300 0.230 0.000 0.981 156 R CA -1.174 54.962 56.100 0.059 0.000 0.917 156 R CB 2.155 32.475 30.300 0.034 0.000 1.202 156 R HN 0.500 nan 8.270 nan 0.000 0.469 157 H N 0.228 119.371 119.070 0.123 0.000 2.878 157 H HA 0.190 4.747 4.556 0.002 0.000 0.290 157 H C 1.071 176.457 175.328 0.097 0.000 1.065 157 H CA 1.192 57.320 56.048 0.133 0.000 1.477 157 H CB 0.301 30.123 29.762 0.100 0.000 1.484 157 H HN 0.915 nan 8.280 nan 0.000 0.504 158 G N 4.053 112.637 108.800 -0.359 0.000 2.187 158 G HA2 -0.226 3.735 3.960 0.002 0.000 0.261 158 G HA3 -0.226 3.735 3.960 0.002 0.000 0.261 158 G C -0.070 174.738 174.900 -0.153 0.000 1.000 158 G CA 0.624 45.502 45.100 -0.369 0.000 0.718 158 G HN 0.706 nan 8.290 nan 0.000 0.519 163 G N -0.630 108.149 108.800 -0.035 0.000 3.247 163 G HA2 0.802 4.763 3.960 0.002 0.000 0.226 163 G HA3 0.802 4.763 3.960 0.002 0.000 0.226 163 G C -1.248 173.553 174.900 -0.166 0.000 1.220 163 G CA -0.350 44.674 45.100 -0.126 0.000 0.875 163 G HN 0.415 nan 8.290 nan 0.000 0.606 164 S N -1.608 113.923 115.700 -0.281 0.000 2.537 164 S HA 0.540 5.011 4.470 0.002 0.000 0.270 164 S C -2.002 172.352 174.600 -0.410 0.000 1.142 164 S CA -0.384 57.670 58.200 -0.243 0.000 0.870 164 S CB 1.597 64.720 63.200 -0.127 0.000 1.112 164 S HN 0.433 nan 8.310 nan 0.000 0.466 165 Y N 1.734 121.963 120.300 -0.119 0.000 2.328 165 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 165 Y C 0.155 175.942 175.900 -0.188 0.000 0.966 165 Y CA -0.796 57.207 58.100 -0.162 0.000 1.136 165 Y CB 1.294 39.728 38.460 -0.044 0.000 1.170 165 Y HN 0.526 nan 8.280 nan 0.000 0.470 166 N N 3.136 121.700 118.700 -0.227 0.000 2.384 166 N HA 0.493 5.234 4.740 0.002 0.000 0.301 166 N C -1.584 173.634 175.510 -0.487 0.000 1.133 166 N CA -0.717 52.205 53.050 -0.215 0.000 0.853 166 N CB 1.532 39.771 38.487 -0.413 0.000 1.241 166 N HN 0.359 nan 8.380 nan 0.000 0.502 167 F N -0.464 119.642 119.950 0.260 0.000 2.518 167 F HA 0.515 5.043 4.527 0.001 0.000 0.323 167 F C 1.123 177.114 175.800 0.319 0.000 1.129 167 F CA -0.509 57.681 58.000 0.318 0.000 0.920 167 F CB 2.014 41.246 39.000 0.387 0.000 1.160 167 F HN 0.647 nan 8.300 nan 0.000 0.440 168 G N 2.247 111.296 108.800 0.414 0.000 2.176 168 G HA2 -0.221 3.739 3.960 0.002 0.000 0.232 168 G HA3 -0.221 3.739 3.960 0.002 0.000 0.232 168 G C -0.667 174.453 174.900 0.367 0.000 0.986 168 G CA 0.213 45.511 45.100 0.329 0.000 0.643 168 G HN 1.190 nan 8.290 nan 0.000 0.522 169 Y N -1.838 118.516 120.300 0.089 0.000 2.713 169 Y HA 0.744 5.295 4.550 0.002 0.000 0.335 169 Y C -1.115 174.799 175.900 0.023 0.000 1.222 169 Y CA -2.648 55.484 58.100 0.054 0.000 1.061 169 Y CB 0.757 39.248 38.460 0.053 0.000 1.314 169 Y HN 0.191 nan 8.280 nan 0.000 0.453 170 I N 2.471 123.000 120.570 -0.069 0.000 2.390 170 I HA 0.222 4.393 4.170 0.002 0.000 0.283 170 I C -0.916 175.127 176.117 -0.123 0.000 1.016 170 I CA -0.433 60.761 61.300 -0.177 0.000 1.151 170 I CB 1.349 39.310 38.000 -0.065 0.000 1.293 170 I HN 0.597 nan 8.210 nan 0.000 0.458 171 D N 4.917 125.168 120.400 -0.249 0.000 2.563 171 D HA 0.100 4.741 4.640 0.002 0.000 0.222 171 D C 1.134 177.388 176.300 -0.077 0.000 1.145 171 D CA -0.126 53.826 54.000 -0.080 0.000 1.001 171 D CB 0.629 41.386 40.800 -0.072 0.000 1.049 171 D HN 0.470 nan 8.370 nan 0.000 0.515 172 T N -0.759 113.764 114.554 -0.051 0.000 3.113 172 T HA -0.139 4.212 4.350 0.002 0.000 0.263 172 T C 1.947 176.623 174.700 -0.040 0.000 1.143 172 T CA 0.854 62.918 62.100 -0.060 0.000 1.090 172 T CB -0.125 68.716 68.868 -0.045 0.000 0.922 172 T HN 0.374 nan 8.240 nan 0.000 0.521 173 S N 1.900 117.589 115.700 -0.017 0.000 2.474 173 S HA -0.083 4.388 4.470 0.002 0.000 0.235 173 S C 2.058 176.646 174.600 -0.021 0.000 0.997 173 S CA 0.749 58.944 58.200 -0.009 0.000 0.949 173 S CB -0.890 62.316 63.200 0.011 0.000 0.766 173 S HN 0.579 nan 8.310 nan 0.000 0.517 174 V N -1.991 117.900 119.914 -0.039 0.000 3.461 174 V HA 0.606 4.727 4.120 0.002 0.000 0.267 174 V C 0.805 176.869 176.094 -0.050 0.000 1.186 174 V CA 0.010 62.282 62.300 -0.047 0.000 1.154 174 V CB -1.352 30.430 31.823 -0.068 0.000 0.802 174 V HN 0.676 nan 8.190 nan 0.000 0.474 175 A N 1.102 123.891 122.820 -0.052 0.000 2.313 175 A HA 0.777 5.098 4.320 0.002 0.000 0.323 175 A C 0.779 178.339 177.584 -0.040 0.000 1.133 175 A CA -0.350 51.656 52.037 -0.052 0.000 0.847 175 A CB 1.353 20.310 19.000 -0.072 0.000 1.308 175 A HN 0.420 nan 8.150 nan 0.000 0.475 176 K N 0.270 120.648 120.400 -0.037 0.000 2.402 176 K HA 0.362 4.683 4.320 0.002 0.000 0.204 176 K C 0.489 177.067 176.600 -0.037 0.000 1.056 176 K CA 0.475 56.743 56.287 -0.032 0.000 1.069 176 K CB 0.751 33.236 32.500 -0.025 0.000 0.888 176 K HN 0.682 nan 8.250 nan 0.000 0.546 177 G N 2.060 110.832 108.800 -0.047 0.000 2.730 177 G HA2 0.546 4.507 3.960 0.002 0.000 0.289 177 G HA3 0.546 4.507 3.960 0.002 0.000 0.289 177 G C -3.114 171.748 174.900 -0.063 0.000 1.341 177 G CA -1.390 43.678 45.100 -0.053 0.000 0.932 177 G HN -0.124 nan 8.290 nan 0.000 0.481 178 P HA 0.391 nan 4.420 nan 0.000 0.278 178 P C -0.118 177.110 177.300 -0.121 0.000 1.258 178 P CA -0.529 62.526 63.100 -0.076 0.000 0.811 178 P CB 1.365 33.032 31.700 -0.056 0.000 1.063 179 V N 0.826 120.640 119.914 -0.166 0.000 2.529 179 V HA 0.297 4.418 4.120 0.002 0.000 0.292 179 V C 0.813 176.699 176.094 -0.346 0.000 1.028 179 V CA 0.190 62.299 62.300 -0.320 0.000 1.074 179 V CB -0.206 31.341 31.823 -0.460 0.000 0.958 179 V HN 0.732 nan 8.190 nan 0.000 0.481 180 A N 5.526 128.148 122.820 -0.329 0.000 2.318 180 A HA 0.781 5.102 4.320 0.002 0.000 0.324 180 A C -1.059 176.346 177.584 -0.299 0.000 1.170 180 A CA -0.492 51.410 52.037 -0.223 0.000 0.810 180 A CB 0.556 19.489 19.000 -0.113 0.000 1.198 180 A HN 0.720 nan 8.150 nan 0.000 0.484 181 Y N 0.289 120.596 120.300 0.011 0.000 2.496 181 Y HA 0.704 5.255 4.550 0.001 0.000 0.331 181 Y C 0.937 176.862 175.900 0.043 0.000 1.140 181 Y CA -0.021 58.089 58.100 0.017 0.000 1.166 181 Y CB 2.470 40.934 38.460 0.007 0.000 1.249 181 Y HN 0.667 nan 8.280 nan 0.000 0.479 182 T N 2.648 117.352 114.554 0.250 0.000 2.900 182 T HA 0.511 4.862 4.350 0.002 0.000 0.303 182 T C -2.720 172.106 174.700 0.209 0.000 1.142 182 T CA -2.133 60.089 62.100 0.202 0.000 1.007 182 T CB 1.558 70.550 68.868 0.206 0.000 1.156 182 T HN 0.280 nan 8.240 nan 0.000 0.490 183 P HA 0.448 nan 4.420 nan 0.000 0.329 183 P C -1.232 176.196 177.300 0.212 0.000 1.319 183 P CA -0.009 63.189 63.100 0.164 0.000 0.742 183 P CB 0.396 32.164 31.700 0.113 0.000 1.564 184 D N -1.294 119.149 120.400 0.073 0.000 2.452 184 D HA 0.061 4.702 4.640 0.002 0.000 0.226 184 D C -0.643 175.563 176.300 -0.155 0.000 1.366 184 D CA -0.400 53.583 54.000 -0.028 0.000 0.986 184 D CB -0.435 40.388 40.800 0.037 0.000 1.420 184 D HN 0.384 nan 8.370 nan 0.000 0.583 185 N N 1.581 120.039 118.700 -0.403 0.000 2.295 185 N HA 0.021 4.761 4.740 0.002 0.000 0.221 185 N C 0.411 175.663 175.510 -0.429 0.000 1.129 185 N CA -0.490 52.120 53.050 -0.734 0.000 0.836 185 N CB 0.534 37.955 38.487 -1.777 0.000 1.040 185 N HN -0.006 nan 8.380 nan 0.000 0.494 186 S N 1.039 116.611 115.700 -0.215 0.000 2.382 186 S HA -0.113 4.358 4.470 0.002 0.000 0.228 186 S C 1.574 176.111 174.600 -0.105 0.000 1.027 186 S CA 1.024 59.144 58.200 -0.134 0.000 0.991 186 S CB -0.054 63.110 63.200 -0.060 0.000 0.823 186 S HN 0.533 nan 8.310 nan 0.000 0.469 187 Q N -0.401 119.361 119.800 -0.064 0.000 2.320 187 Q HA 0.268 4.609 4.340 0.002 0.000 0.201 187 Q C 1.200 177.010 176.000 -0.316 0.000 0.910 187 Q CA 0.328 56.094 55.803 -0.062 0.000 0.946 187 Q CB 0.545 29.385 28.738 0.170 0.000 1.062 187 Q HN 0.608 nan 8.270 nan 0.000 0.503 188 G N 0.415 109.034 108.800 -0.301 0.000 2.175 188 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 188 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 188 G C -0.176 174.597 174.900 -0.211 0.000 0.982 188 G CA -0.181 44.732 45.100 -0.312 0.000 0.641 188 G HN 0.249 nan 8.290 nan 0.000 0.527 189 F N -1.413 118.643 119.950 0.178 0.000 2.557 189 F HA 0.727 5.255 4.527 0.001 0.000 0.336 189 F C 0.255 176.257 175.800 0.336 0.000 1.058 189 F CA -1.760 56.431 58.000 0.318 0.000 0.988 189 F CB 0.634 39.818 39.000 0.306 0.000 1.275 189 F HN -0.008 nan 8.300 nan 0.000 0.488 190 W N 1.770 123.530 121.300 0.767 0.000 1.564 190 W HA 0.280 4.941 4.660 0.002 0.000 0.480 190 W C 0.152 177.010 176.519 0.565 0.000 0.699 190 W CA -0.229 57.519 57.345 0.670 0.000 1.985 190 W CB -0.400 29.440 29.460 0.634 0.000 1.738 190 W HN 0.339 nan 8.180 nan 0.000 0.218 191 E N 2.481 123.027 120.200 0.577 0.000 2.283 191 E HA 0.438 4.789 4.350 0.002 0.000 0.278 191 E C -0.468 176.413 176.600 0.469 0.000 1.027 191 E CA -0.602 56.072 56.400 0.457 0.000 0.843 191 E CB 0.733 30.615 29.700 0.303 0.000 1.062 191 E HN 0.169 nan 8.360 nan 0.000 0.401 192 F N 0.062 120.116 119.950 0.173 0.000 2.715 192 F HA 0.603 5.132 4.527 0.002 0.000 0.318 192 F C -1.205 174.632 175.800 0.062 0.000 1.141 192 F CA -1.057 57.014 58.000 0.117 0.000 0.950 192 F CB 1.377 40.452 39.000 0.126 0.000 1.374 192 F HN 0.119 nan 8.300 nan 0.000 0.477 193 T N 1.706 116.273 114.554 0.022 0.000 2.809 193 T HA 0.744 5.095 4.350 0.002 0.000 0.284 193 T C -0.428 174.273 174.700 0.001 0.000 0.992 193 T CA -0.389 61.646 62.100 -0.108 0.000 0.957 193 T CB 1.173 70.053 68.868 0.020 0.000 0.942 193 T HN 0.923 nan 8.240 nan 0.000 0.439 194 A N 2.106 124.858 122.820 -0.113 0.000 2.363 194 A HA 0.518 4.839 4.320 0.002 0.000 0.270 194 A C 1.406 179.057 177.584 0.111 0.000 1.121 194 A CA -0.450 51.650 52.037 0.104 0.000 0.800 194 A CB 0.282 19.369 19.000 0.144 0.000 1.052 194 A HN 0.921 nan 8.150 nan 0.000 0.493 195 S N 1.584 117.352 115.700 0.113 0.000 2.561 195 S HA 0.433 4.904 4.470 0.002 0.000 0.225 195 S C 0.859 175.499 174.600 0.066 0.000 0.977 195 S CA 0.584 58.828 58.200 0.073 0.000 0.926 195 S CB -0.403 62.825 63.200 0.047 0.000 0.769 195 S HN 2.202 nan 8.310 nan 0.000 0.533 196 G N -0.096 108.768 108.800 0.107 0.000 2.327 196 G HA2 0.445 4.406 3.960 0.002 0.000 0.291 196 G HA3 0.445 4.406 3.960 0.002 0.000 0.291 196 G C -1.633 173.357 174.900 0.150 0.000 1.290 196 G CA -0.447 44.704 45.100 0.085 0.000 0.857 196 G HN 0.763 nan 8.290 nan 0.000 0.520 197 Y N -1.885 118.397 120.300 -0.029 0.000 2.705 197 Y HA 0.889 5.439 4.550 0.001 0.000 0.332 197 Y C -0.362 175.419 175.900 -0.197 0.000 1.221 197 Y CA -0.859 57.143 58.100 -0.163 0.000 1.059 197 Y CB 1.622 39.977 38.460 -0.175 0.000 1.298 197 Y HN 1.441 nan 8.280 nan 0.000 0.459 198 S N 0.679 116.290 115.700 -0.147 0.000 2.537 198 S HA 0.727 5.198 4.470 0.002 0.000 0.270 198 S C -2.270 172.314 174.600 -0.027 0.000 1.142 198 S CA -0.606 57.532 58.200 -0.104 0.000 0.870 198 S CB 1.568 64.685 63.200 -0.139 0.000 1.112 198 S HN 0.861 nan 8.310 nan 0.000 0.466 199 V N 3.441 123.407 119.914 0.087 0.000 2.370 199 V HA 0.707 4.828 4.120 0.002 0.000 0.283 199 V C 1.279 177.388 176.094 0.024 0.000 1.023 199 V CA 0.426 62.805 62.300 0.132 0.000 0.857 199 V CB 0.342 32.255 31.823 0.149 0.000 0.985 199 V HN 1.715 nan 8.190 nan 0.000 0.443 200 G N 3.699 112.513 108.800 0.025 0.000 2.160 200 G HA2 0.077 4.038 3.960 0.002 0.000 0.244 200 G HA3 0.077 4.038 3.960 0.002 0.000 0.244 200 G C 1.044 175.930 174.900 -0.022 0.000 1.022 200 G CA 0.369 45.461 45.100 -0.012 0.000 0.741 200 G HN 2.230 nan 8.290 nan 0.000 0.508 201 G N -2.091 106.692 108.800 -0.028 0.000 2.176 201 G HA2 0.074 4.035 3.960 0.002 0.000 0.253 201 G HA3 0.074 4.035 3.960 0.002 0.000 0.253 201 G C 1.898 176.767 174.900 -0.052 0.000 0.979 201 G CA 1.100 46.175 45.100 -0.042 0.000 0.641 201 G HN 1.944 nan 8.290 nan 0.000 0.530 202 G N -0.097 108.671 108.800 -0.055 0.000 2.688 202 G HA2 0.448 4.409 3.960 0.002 0.000 0.211 202 G HA3 0.448 4.409 3.960 0.002 0.000 0.211 202 G C 1.002 175.856 174.900 -0.076 0.000 1.399 202 G CA 0.854 45.918 45.100 -0.060 0.000 0.901 202 G HN 0.597 nan 8.290 nan 0.000 0.555 203 L N -1.503 119.651 121.223 -0.116 0.000 2.751 203 L HA 0.551 4.892 4.340 0.002 0.000 0.241 203 L C 1.242 178.019 176.870 -0.155 0.000 1.146 203 L CA -0.712 54.044 54.840 -0.141 0.000 0.879 203 L CB 0.954 42.949 42.059 -0.106 0.000 1.687 203 L HN 0.130 nan 8.230 nan 0.000 0.527 204 R N -0.398 120.037 120.500 -0.110 0.000 2.642 204 R HA 0.228 4.569 4.340 0.002 0.000 0.435 204 R C -0.564 175.722 176.300 -0.023 0.000 1.046 204 R CA -0.099 55.970 56.100 -0.050 0.000 1.103 204 R CB 0.175 30.454 30.300 -0.034 0.000 1.425 204 R HN 0.524 nan 8.270 nan 0.000 0.586 205 N N 1.996 120.672 118.700 -0.039 0.000 2.508 205 N HA 0.024 4.765 4.740 0.002 0.000 0.253 205 N C -0.215 175.375 175.510 0.133 0.000 1.145 205 N CA -0.119 52.960 53.050 0.049 0.000 0.973 205 N CB 0.950 39.486 38.487 0.083 0.000 1.305 205 N HN 0.171 nan 8.380 nan 0.000 0.506 206 S N 1.912 117.668 115.700 0.094 0.000 2.584 206 S HA 0.404 4.875 4.470 0.002 0.000 0.270 206 S C 0.227 174.892 174.600 0.109 0.000 1.346 206 S CA -0.312 57.946 58.200 0.097 0.000 1.018 206 S CB 1.215 64.450 63.200 0.058 0.000 0.899 206 S HN 0.305 nan 8.310 nan 0.000 0.542 212 G N 0.022 108.720 108.800 -0.170 0.000 2.600 212 G HA2 0.675 4.636 3.960 0.002 0.000 0.293 212 G HA3 0.675 4.636 3.960 0.002 0.000 0.293 212 G C -1.238 173.718 174.900 0.093 0.000 1.408 212 G CA -0.848 44.269 45.100 0.028 0.000 0.782 212 G HN 0.543 nan 8.290 nan 0.000 0.482 213 I N -2.000 118.744 120.570 0.290 0.000 2.493 213 I HA 0.837 5.008 4.170 0.002 0.000 0.298 213 I C 0.231 176.723 176.117 0.626 0.000 0.998 213 I CA -1.274 60.285 61.300 0.433 0.000 1.137 213 I CB 2.336 40.454 38.000 0.197 0.000 1.310 213 I HN 0.657 nan 8.210 nan 0.000 0.445 214 A N 3.829 127.095 122.820 0.743 0.000 2.310 214 A HA 0.386 4.707 4.320 0.002 0.000 0.300 214 A C -0.708 177.214 177.584 0.564 0.000 1.269 214 A CA -0.115 52.315 52.037 0.654 0.000 0.909 214 A CB -0.086 19.169 19.000 0.426 0.000 1.144 214 A HN 0.745 nan 8.150 nan 0.000 0.540 215 D N 2.679 123.339 120.400 0.433 0.000 2.440 215 D HA 0.241 4.882 4.640 0.002 0.000 0.252 215 D C 1.356 177.807 176.300 0.252 0.000 1.180 215 D CA 0.246 54.438 54.000 0.320 0.000 0.894 215 D CB 1.174 42.130 40.800 0.260 0.000 1.111 215 D HN 0.459 nan 8.370 nan 0.000 0.544 216 T N -0.098 114.571 114.554 0.192 0.000 3.007 216 T HA 0.004 4.355 4.350 0.002 0.000 0.270 216 T C 1.659 176.477 174.700 0.197 0.000 1.107 216 T CA 0.743 62.949 62.100 0.177 0.000 1.118 216 T CB 0.035 68.992 68.868 0.148 0.000 0.889 216 T HN 0.326 nan 8.240 nan 0.000 0.506 217 G N 0.482 109.392 108.800 0.183 0.000 3.088 217 G HA2 0.279 4.240 3.960 0.002 0.000 0.212 217 G HA3 0.279 4.240 3.960 0.002 0.000 0.212 217 G C 0.217 175.215 174.900 0.165 0.000 1.173 217 G CA -0.204 44.999 45.100 0.171 0.000 0.779 217 G HN 0.486 nan 8.290 nan 0.000 0.540 218 T N -0.008 114.649 114.554 0.173 0.000 2.823 218 T HA 0.361 4.712 4.350 0.002 0.000 0.279 218 T C 1.379 176.170 174.700 0.152 0.000 0.998 218 T CA -0.353 61.836 62.100 0.147 0.000 0.994 218 T CB 1.942 70.891 68.868 0.135 0.000 0.960 218 T HN -0.032 nan 8.240 nan 0.000 0.448 219 T N 2.814 117.444 114.554 0.126 0.000 2.777 219 T HA 0.109 4.460 4.350 0.002 0.000 0.266 219 T C 0.928 175.710 174.700 0.137 0.000 1.040 219 T CA 1.001 63.183 62.100 0.136 0.000 1.141 219 T CB -0.099 68.825 68.868 0.093 0.000 0.868 219 T HN 0.306 nan 8.240 nan 0.000 0.444 220 L N 0.425 121.713 121.223 0.108 0.000 2.376 220 L HA 0.580 4.921 4.340 0.002 0.000 0.267 220 L C -0.519 176.358 176.870 0.013 0.000 1.035 220 L CA -1.265 53.623 54.840 0.080 0.000 0.800 220 L CB 0.763 42.879 42.059 0.094 0.000 1.290 220 L HN 0.091 nan 8.230 nan 0.000 0.462 221 L N 1.917 123.094 121.223 -0.076 0.000 2.255 221 L HA 0.435 4.776 4.340 0.002 0.000 0.289 221 L C -1.018 175.691 176.870 -0.268 0.000 1.046 221 L CA 0.201 54.906 54.840 -0.225 0.000 0.816 221 L CB 0.430 42.289 42.059 -0.333 0.000 1.197 221 L HN 0.312 nan 8.230 nan 0.000 0.427 222 L N 7.011 128.079 121.223 -0.259 0.000 2.294 222 L HA 0.542 4.883 4.340 0.002 0.000 0.283 222 L C -0.626 176.077 176.870 -0.277 0.000 1.015 222 L CA -0.236 54.485 54.840 -0.197 0.000 0.831 222 L CB 1.146 43.151 42.059 -0.089 0.000 1.217 222 L HN 0.593 nan 8.230 nan 0.000 0.420 223 L N 1.390 122.443 121.223 -0.282 0.000 2.303 223 L HA 0.485 4.826 4.340 0.002 0.000 0.256 223 L C -0.549 176.211 176.870 -0.184 0.000 1.034 223 L CA -1.092 53.565 54.840 -0.305 0.000 0.832 223 L CB 2.477 44.260 42.059 -0.461 0.000 1.403 223 L HN 0.533 nan 8.230 nan 0.000 0.419 224 D N -1.487 118.826 120.400 -0.146 0.000 2.360 224 D HA -0.023 4.618 4.640 0.002 0.000 0.242 224 D C 0.369 176.631 176.300 -0.062 0.000 1.184 224 D CA -0.213 53.740 54.000 -0.079 0.000 0.930 224 D CB 0.654 41.426 40.800 -0.047 0.000 1.161 224 D HN 0.388 nan 8.370 nan 0.000 0.447 225 D N 0.061 120.443 120.400 -0.030 0.000 2.182 225 D HA -0.159 4.482 4.640 0.002 0.000 0.201 225 D C 1.338 177.642 176.300 0.007 0.000 0.986 225 D CA 1.085 55.078 54.000 -0.010 0.000 0.847 225 D CB -0.327 40.466 40.800 -0.011 0.000 0.942 225 D HN 0.548 nan 8.370 nan 0.000 0.467 226 N N -0.128 118.578 118.700 0.011 0.000 2.120 226 N HA -0.110 4.631 4.740 0.002 0.000 0.188 226 N C 1.914 177.450 175.510 0.043 0.000 1.024 226 N CA 0.729 53.804 53.050 0.043 0.000 0.852 226 N CB 0.170 38.696 38.487 0.065 0.000 1.003 226 N HN -0.013 nan 8.380 nan 0.000 0.424 227 V N 0.563 120.452 119.914 -0.043 0.000 2.358 227 V HA -0.151 3.970 4.120 0.002 0.000 0.246 227 V C 2.243 178.278 176.094 -0.098 0.000 1.047 227 V CA 1.164 63.355 62.300 -0.181 0.000 1.035 227 V CB -0.470 31.114 31.823 -0.399 0.000 0.658 227 V HN 0.135 nan 8.190 nan 0.000 0.452 228 V N 0.420 120.298 119.914 -0.060 0.000 2.287 228 V HA -0.281 3.840 4.120 0.002 0.000 0.248 228 V C 2.353 178.557 176.094 0.184 0.000 1.053 228 V CA 2.296 64.629 62.300 0.056 0.000 1.027 228 V CB -0.749 31.133 31.823 0.099 0.000 0.646 228 V HN 0.539 nan 8.190 nan 0.000 0.447 229 D N 0.406 120.883 120.400 0.129 0.000 2.123 229 D HA -0.158 4.483 4.640 0.002 0.000 0.196 229 D C 2.211 178.586 176.300 0.125 0.000 0.992 229 D CA 1.776 55.857 54.000 0.134 0.000 0.833 229 D CB -0.379 40.473 40.800 0.086 0.000 0.954 229 D HN 0.459 nan 8.370 nan 0.000 0.455 230 A N -0.061 122.833 122.820 0.122 0.000 1.898 230 A HA -0.201 4.120 4.320 0.002 0.000 0.216 230 A C 2.205 179.847 177.584 0.096 0.000 1.181 230 A CA 1.252 53.375 52.037 0.144 0.000 0.620 230 A CB -1.063 18.105 19.000 0.280 0.000 0.819 230 A HN 0.354 nan 8.150 nan 0.000 0.442 231 Y N -1.015 119.265 120.300 -0.033 0.000 2.128 231 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 231 Y C 1.875 177.610 175.900 -0.276 0.000 1.154 231 Y CA 2.137 60.128 58.100 -0.182 0.000 1.149 231 Y CB -0.283 37.916 38.460 -0.435 0.000 0.976 231 Y HN 0.381 nan 8.280 nan 0.000 0.505 232 Y N -0.480 119.770 120.300 -0.082 0.000 2.490 232 Y HA 0.186 4.737 4.550 0.001 0.000 0.281 232 Y C 2.199 178.031 175.900 -0.112 0.000 1.174 232 Y CA 0.006 58.027 58.100 -0.133 0.000 1.295 232 Y CB -0.270 38.207 38.460 0.027 0.000 1.062 232 Y HN 0.254 nan 8.280 nan 0.000 0.522 233 A N 0.691 123.517 122.820 0.008 0.000 1.940 233 A HA -0.238 4.083 4.320 0.002 0.000 0.219 233 A C 1.462 179.038 177.584 -0.012 0.000 1.176 233 A CA 2.039 54.087 52.037 0.019 0.000 0.631 233 A CB -0.551 18.458 19.000 0.015 0.000 0.814 233 A HN 0.540 nan 8.150 nan 0.000 0.446 234 N N -1.155 117.505 118.700 -0.067 0.000 2.234 234 N HA 0.262 5.003 4.740 0.002 0.000 0.227 234 N C -0.912 174.551 175.510 -0.078 0.000 1.151 234 N CA -0.147 52.865 53.050 -0.064 0.000 0.865 234 N CB 1.309 39.751 38.487 -0.074 0.000 1.066 234 N HN 0.130 nan 8.380 nan 0.000 0.515 235 V N 2.268 122.139 119.914 -0.072 0.000 2.322 235 V HA 0.055 4.176 4.120 0.002 0.000 0.258 235 V C 1.093 177.192 176.094 0.008 0.000 1.074 235 V CA -0.241 62.023 62.300 -0.060 0.000 0.909 235 V CB 0.903 32.691 31.823 -0.059 0.000 1.090 235 V HN 0.280 nan 8.190 nan 0.000 0.486 236 Q N 2.502 122.303 119.800 0.002 0.000 2.112 236 Q HA -0.122 4.219 4.340 0.002 0.000 0.206 236 Q C 1.378 177.404 176.000 0.042 0.000 0.987 236 Q CA 1.557 57.372 55.803 0.020 0.000 0.858 236 Q CB -0.244 28.502 28.738 0.014 0.000 0.905 236 Q HN 0.823 nan 8.270 nan 0.000 0.420 237 S N 1.457 117.197 115.700 0.066 0.000 2.411 237 S HA 0.391 4.862 4.470 0.002 0.000 0.304 237 S C -0.166 174.501 174.600 0.112 0.000 1.098 237 S CA -0.603 57.649 58.200 0.087 0.000 1.068 237 S CB 0.333 63.599 63.200 0.110 0.000 1.032 237 S HN 0.302 nan 8.310 nan 0.000 0.511 238 Q N 1.336 121.112 119.800 -0.041 0.000 2.993 238 Q HA 0.040 4.381 4.340 0.002 0.000 0.225 238 Q C -1.881 174.090 176.000 -0.048 0.000 0.998 238 Q CA -0.970 54.819 55.803 -0.023 0.000 0.912 238 Q CB -0.437 28.302 28.738 0.001 0.000 2.199 238 Q HN 0.568 nan 8.270 nan 0.000 0.560 239 Y N 2.212 122.451 120.300 -0.102 0.000 2.442 239 Y HA 0.198 4.750 4.550 0.002 0.000 0.330 239 Y C -0.308 175.556 175.900 -0.059 0.000 1.129 239 Y CA 0.870 58.913 58.100 -0.095 0.000 1.365 239 Y CB 0.919 39.340 38.460 -0.065 0.000 1.233 239 Y HN 0.654 nan 8.280 nan 0.000 0.529 240 D N 4.950 125.026 120.400 -0.540 0.000 2.441 240 D HA 0.117 4.758 4.640 0.002 0.000 0.231 240 D C -0.023 176.073 176.300 -0.341 0.000 1.073 240 D CA -0.270 53.555 54.000 -0.292 0.000 0.850 240 D CB 0.673 41.342 40.800 -0.218 0.000 1.062 240 D HN 0.775 nan 8.370 nan 0.000 0.524 241 N N 1.986 120.659 118.700 -0.044 0.000 2.289 241 N HA -0.151 4.590 4.740 0.002 0.000 0.184 241 N C 1.493 177.012 175.510 0.015 0.000 1.016 241 N CA 0.906 54.005 53.050 0.082 0.000 0.872 241 N CB 0.246 38.824 38.487 0.151 0.000 0.973 241 N HN 0.499 nan 8.380 nan 0.000 0.433 242 Q N 0.076 119.861 119.800 -0.025 0.000 2.083 242 Q HA -0.052 4.289 4.340 0.002 0.000 0.198 242 Q C 1.311 177.287 176.000 -0.040 0.000 0.969 242 Q CA 0.925 56.714 55.803 -0.024 0.000 0.838 242 Q CB 0.212 28.934 28.738 -0.027 0.000 0.900 242 Q HN 0.453 nan 8.270 nan 0.000 0.436 243 Q N 0.423 120.186 119.800 -0.061 0.000 2.369 243 Q HA -0.078 4.263 4.340 0.002 0.000 0.206 243 Q C -0.320 175.697 176.000 0.030 0.000 0.963 243 Q CA 0.488 56.279 55.803 -0.020 0.000 0.894 243 Q CB 0.114 28.903 28.738 0.085 0.000 0.965 243 Q HN 0.447 nan 8.270 nan 0.000 0.475 244 E N -0.337 119.822 120.200 -0.067 0.000 2.297 244 E HA -0.182 4.169 4.350 0.002 0.000 0.228 244 E C 0.197 176.769 176.600 -0.047 0.000 1.213 244 E CA 0.464 56.853 56.400 -0.019 0.000 0.712 244 E CB -1.847 27.922 29.700 0.116 0.000 1.202 244 E HN 0.411 nan 8.360 nan 0.000 0.376 245 G N -1.193 107.321 108.800 -0.476 0.000 2.523 245 G HA2 0.427 4.388 3.960 0.002 0.000 0.291 245 G HA3 0.427 4.388 3.960 0.002 0.000 0.291 245 G C -0.618 173.872 174.900 -0.683 0.000 1.450 245 G CA -0.650 44.205 45.100 -0.408 0.000 0.790 245 G HN 0.127 nan 8.290 nan 0.000 0.496 246 V N 0.419 120.006 119.914 -0.545 0.000 2.637 246 V HA 0.501 4.622 4.120 0.002 0.000 0.296 246 V C 0.918 176.661 176.094 -0.585 0.000 1.046 246 V CA 0.052 62.038 62.300 -0.522 0.000 1.066 246 V CB 0.695 32.082 31.823 -0.728 0.000 0.968 246 V HN 1.216 nan 8.190 nan 0.000 0.483 247 V N 3.231 122.891 119.914 -0.422 0.000 3.126 247 V HA 0.983 5.104 4.120 0.002 0.000 0.314 247 V C -0.889 175.036 176.094 -0.282 0.000 1.138 247 V CA -0.906 61.091 62.300 -0.505 0.000 1.034 247 V CB 2.127 33.751 31.823 -0.331 0.000 1.075 247 V HN 0.858 nan 8.190 nan 0.000 0.442 248 F N -1.526 118.380 119.950 -0.073 0.000 2.773 248 F HA 0.652 5.180 4.527 0.001 0.000 0.314 248 F C -0.959 174.843 175.800 0.003 0.000 1.160 248 F CA -1.152 56.831 58.000 -0.030 0.000 0.920 248 F CB 0.415 39.420 39.000 0.008 0.000 1.323 248 F HN 0.470 nan 8.300 nan 0.000 0.457 249 D N 0.693 121.243 120.400 0.250 0.000 2.493 249 D HA 0.067 4.708 4.640 0.002 0.000 0.240 249 D C 0.929 177.380 176.300 0.253 0.000 1.142 249 D CA -0.025 54.075 54.000 0.166 0.000 0.872 249 D CB 1.247 42.124 40.800 0.129 0.000 1.173 249 D HN 0.756 nan 8.370 nan 0.000 0.467 250 c N 1.483 120.164 118.600 0.133 0.000 2.403 250 c HA -0.194 4.376 4.570 0.002 0.000 0.282 250 c C 1.779 175.968 174.090 0.165 0.000 1.297 250 c CA 0.986 57.406 56.329 0.153 0.000 1.785 250 c CB -0.826 41.730 42.510 0.076 0.000 1.963 250 c HN 0.708 nan 8.230 nan 0.000 0.507 251 D N -0.005 120.473 120.400 0.129 0.000 2.340 251 D HA -0.021 4.620 4.640 0.002 0.000 0.220 251 D C 0.478 176.834 176.300 0.092 0.000 1.039 251 D CA 0.119 54.177 54.000 0.097 0.000 0.866 251 D CB -0.699 40.140 40.800 0.066 0.000 0.913 251 D HN 0.315 nan 8.370 nan 0.000 0.523 252 E N 1.080 121.355 120.200 0.125 0.000 2.568 252 E HA -0.059 4.292 4.350 0.002 0.000 0.262 252 E C -0.360 176.255 176.600 0.024 0.000 0.961 252 E CA 0.456 56.892 56.400 0.059 0.000 0.945 252 E CB 0.462 30.169 29.700 0.011 0.000 0.924 252 E HN 0.228 nan 8.360 nan 0.000 0.467 253 D N 3.698 124.093 120.400 -0.007 0.000 2.468 253 D HA 0.153 4.794 4.640 0.002 0.000 0.218 253 D C -0.346 175.922 176.300 -0.053 0.000 1.155 253 D CA -0.289 53.703 54.000 -0.013 0.000 0.924 253 D CB -0.150 40.645 40.800 -0.008 0.000 1.029 253 D HN 0.229 nan 8.370 nan 0.000 0.515 254 L N 4.585 125.772 121.223 -0.060 0.000 2.417 254 L HA 0.358 4.699 4.340 0.002 0.000 0.268 254 L C -1.539 175.298 176.870 -0.056 0.000 1.158 254 L CA -1.575 53.199 54.840 -0.111 0.000 0.819 254 L CB 0.681 42.690 42.059 -0.084 0.000 1.112 254 L HN 0.328 nan 8.230 nan 0.000 0.458 255 P HA 0.117 nan 4.420 nan 0.000 0.276 255 P C -0.692 176.683 177.300 0.125 0.000 1.244 255 P CA -0.552 62.514 63.100 -0.057 0.000 0.801 255 P CB 1.023 32.610 31.700 -0.187 0.000 1.006 256 S N 1.046 116.815 115.700 0.115 0.000 2.596 256 S HA 0.380 4.851 4.470 0.002 0.000 0.260 256 S C -0.478 174.311 174.600 0.316 0.000 1.336 256 S CA -0.340 57.967 58.200 0.177 0.000 0.993 256 S CB 0.030 63.281 63.200 0.085 0.000 0.923 256 S HN 0.448 nan 8.310 nan 0.000 0.567 257 F N 0.630 120.665 119.950 0.142 0.000 2.507 257 F HA 0.604 5.131 4.527 0.001 0.000 0.328 257 F C -0.536 175.352 175.800 0.146 0.000 1.136 257 F CA -0.343 57.749 58.000 0.153 0.000 0.930 257 F CB 1.716 40.720 39.000 0.006 0.000 1.166 257 F HN 0.677 nan 8.300 nan 0.000 0.436 258 S N 5.940 121.366 115.700 -0.457 0.000 2.568 258 S HA 0.831 5.302 4.470 0.002 0.000 0.302 258 S C -1.228 173.160 174.600 -0.353 0.000 1.082 258 S CA -0.488 57.519 58.200 -0.321 0.000 1.009 258 S CB 1.495 64.555 63.200 -0.234 0.000 1.069 258 S HN 0.556 nan 8.310 nan 0.000 0.500 259 F N -1.313 118.491 119.950 -0.244 0.000 2.662 259 F HA 0.853 5.381 4.527 0.002 0.000 0.312 259 F C -0.037 175.687 175.800 -0.127 0.000 1.113 259 F CA -1.301 56.614 58.000 -0.141 0.000 0.951 259 F CB 0.713 39.747 39.000 0.056 0.000 1.344 259 F HN 0.607 nan 8.300 nan 0.000 0.462 260 G N 0.972 109.832 108.800 0.101 0.000 2.320 260 G HA2 0.523 4.483 3.960 0.002 0.000 0.300 260 G HA3 0.523 4.483 3.960 0.002 0.000 0.300 260 G C -1.466 173.461 174.900 0.045 0.000 1.126 260 G CA -0.730 44.362 45.100 -0.014 0.000 0.896 260 G HN 0.639 nan 8.290 nan 0.000 0.436 261 V N 4.054 123.920 119.914 -0.080 0.000 2.288 261 V HA 0.561 4.682 4.120 0.002 0.000 0.266 261 V C 1.319 177.417 176.094 0.005 0.000 1.048 261 V CA 0.761 63.041 62.300 -0.033 0.000 0.842 261 V CB -0.206 31.514 31.823 -0.171 0.000 1.064 261 V HN 1.425 nan 8.190 nan 0.000 0.472 262 G N 5.487 114.321 108.800 0.057 0.000 2.596 262 G HA2 -0.318 3.643 3.960 0.002 0.000 0.304 262 G HA3 -0.318 3.643 3.960 0.002 0.000 0.304 262 G C 0.972 175.880 174.900 0.013 0.000 1.189 262 G CA 0.585 45.712 45.100 0.046 0.000 0.986 262 G HN 0.681 nan 8.290 nan 0.000 0.548 263 S N 0.669 116.369 115.700 -0.001 0.000 2.557 263 S HA 0.465 4.935 4.470 0.002 0.000 0.223 263 S C 1.010 175.582 174.600 -0.046 0.000 0.969 263 S CA 0.881 59.069 58.200 -0.020 0.000 0.927 263 S CB 0.133 63.324 63.200 -0.014 0.000 0.806 263 S HN 1.424 nan 8.310 nan 0.000 0.489 264 S N 1.286 116.950 115.700 -0.060 0.000 2.632 264 S HA 0.499 4.970 4.470 0.002 0.000 0.271 264 S C -0.065 174.441 174.600 -0.157 0.000 1.260 264 S CA -0.365 57.777 58.200 -0.097 0.000 1.010 264 S CB 1.099 64.242 63.200 -0.096 0.000 0.965 264 S HN 0.062 nan 8.310 nan 0.000 0.534 265 T N 3.088 117.533 114.554 -0.181 0.000 2.824 265 T HA 0.550 4.901 4.350 0.002 0.000 0.280 265 T C -0.568 173.919 174.700 -0.357 0.000 0.995 265 T CA -0.587 61.355 62.100 -0.265 0.000 1.009 265 T CB 0.620 69.369 68.868 -0.198 0.000 0.955 265 T HN 0.546 nan 8.240 nan 0.000 0.452 266 I N 2.875 123.068 120.570 -0.629 0.000 2.433 266 I HA 0.364 4.535 4.170 0.002 0.000 0.292 266 I C 0.209 175.995 176.117 -0.552 0.000 1.001 266 I CA -0.539 60.379 61.300 -0.637 0.000 1.119 266 I CB 1.772 39.156 38.000 -1.026 0.000 1.289 266 I HN 0.571 nan 8.210 nan 0.000 0.438 267 T N 7.110 121.512 114.554 -0.252 0.000 2.786 267 T HA 0.573 4.924 4.350 0.002 0.000 0.283 267 T C 0.173 174.880 174.700 0.011 0.000 0.992 267 T CA -0.319 61.715 62.100 -0.110 0.000 0.954 267 T CB 1.178 69.998 68.868 -0.080 0.000 0.934 267 T HN 0.236 nan 8.240 nan 0.000 0.440 268 I N 6.307 126.946 120.570 0.116 0.000 2.301 268 I HA 0.263 4.434 4.170 0.002 0.000 0.292 268 I C -2.035 174.158 176.117 0.127 0.000 1.046 268 I CA -2.385 59.015 61.300 0.167 0.000 1.282 268 I CB 1.049 39.207 38.000 0.263 0.000 1.409 268 I HN 0.299 nan 8.210 nan 0.000 0.484 269 P HA 0.066 nan 4.420 nan 0.000 0.272 269 P C 1.012 178.362 177.300 0.082 0.000 1.223 269 P CA -0.186 62.958 63.100 0.073 0.000 0.784 269 P CB 0.783 32.515 31.700 0.054 0.000 0.923 270 G N 1.334 110.182 108.800 0.080 0.000 2.450 270 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 270 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 270 G C 1.086 176.024 174.900 0.063 0.000 1.130 270 G CA 0.615 45.766 45.100 0.084 0.000 0.760 270 G HN 0.381 nan 8.290 nan 0.000 0.557 271 D N 0.542 120.971 120.400 0.049 0.000 2.133 271 D HA -0.111 4.530 4.640 0.002 0.000 0.192 271 D C 2.400 178.702 176.300 0.004 0.000 1.001 271 D CA 0.741 54.761 54.000 0.034 0.000 0.844 271 D CB -0.277 40.543 40.800 0.034 0.000 0.944 271 D HN 0.324 nan 8.370 nan 0.000 0.447 272 L N -0.100 121.130 121.223 0.013 0.000 2.599 272 L HA 0.053 4.394 4.340 0.002 0.000 0.230 272 L C 1.647 178.524 176.870 0.010 0.000 1.141 272 L CA 0.031 54.864 54.840 -0.011 0.000 0.877 272 L CB 0.055 42.139 42.059 0.041 0.000 1.009 272 L HN 0.020 nan 8.230 nan 0.000 0.447 273 L N -0.702 120.541 121.223 0.032 0.000 2.592 273 L HA 0.100 4.441 4.340 0.002 0.000 0.227 273 L C 0.713 177.681 176.870 0.163 0.000 1.127 273 L CA -0.014 54.840 54.840 0.024 0.000 0.884 273 L CB -0.102 41.924 42.059 -0.055 0.000 1.065 273 L HN 0.177 nan 8.230 nan 0.000 0.457 274 N N 0.776 119.579 118.700 0.172 0.000 2.485 274 N HA 0.084 4.825 4.740 0.002 0.000 0.243 274 N C 0.520 176.113 175.510 0.138 0.000 0.987 274 N CA -0.143 53.078 53.050 0.286 0.000 0.940 274 N CB 1.567 40.222 38.487 0.279 0.000 1.122 274 N HN 0.001 nan 8.380 nan 0.000 0.509 275 L N 3.099 124.428 121.223 0.176 0.000 2.044 275 L HA 0.201 4.542 4.340 0.002 0.000 0.205 275 L C 0.616 177.548 176.870 0.103 0.000 1.075 275 L CA 1.375 56.298 54.840 0.139 0.000 0.747 275 L CB -0.178 42.029 42.059 0.246 0.000 0.903 275 L HN 0.643 nan 8.230 nan 0.000 0.435 276 T N -1.858 112.759 114.554 0.104 0.000 3.003 276 T HA 0.330 4.681 4.350 0.002 0.000 0.354 276 T C -2.911 171.808 174.700 0.031 0.000 1.651 276 T CA -1.065 61.074 62.100 0.064 0.000 1.103 276 T CB 1.289 70.177 68.868 0.034 0.000 1.450 276 T HN -0.267 nan 8.240 nan 0.000 0.484 277 P HA 0.277 nan 4.420 nan 0.000 0.269 277 P C 1.155 178.438 177.300 -0.028 0.000 1.215 277 P CA -0.327 62.766 63.100 -0.012 0.000 0.780 277 P CB 0.438 32.138 31.700 -0.001 0.000 0.898 278 L N 0.409 121.608 121.223 -0.041 0.000 2.131 278 L HA -0.079 4.262 4.340 0.002 0.000 0.210 278 L C 1.302 178.139 176.870 -0.055 0.000 1.092 278 L CA 1.583 56.391 54.840 -0.052 0.000 0.759 278 L CB -0.487 41.541 42.059 -0.051 0.000 0.903 278 L HN 0.590 nan 8.230 nan 0.000 0.435 279 E N -1.968 118.208 120.200 -0.040 0.000 2.449 279 E HA 0.193 4.544 4.350 0.002 0.000 0.278 279 E C -0.951 175.635 176.600 -0.023 0.000 1.059 279 E CA -0.949 55.430 56.400 -0.036 0.000 0.854 279 E CB 0.925 30.604 29.700 -0.034 0.000 1.465 279 E HN -0.206 nan 8.360 nan 0.000 0.462 280 E N 0.203 120.391 120.200 -0.020 0.000 2.558 280 E HA 0.123 4.474 4.350 0.002 0.000 0.255 280 E C 0.415 177.010 176.600 -0.009 0.000 0.968 280 E CA 2.025 58.417 56.400 -0.012 0.000 0.939 280 E CB 0.422 30.113 29.700 -0.013 0.000 0.921 280 E HN 0.822 nan 8.360 nan 0.000 0.477 281 G N 3.694 112.492 108.800 -0.003 0.000 2.291 281 G HA2 -0.289 3.672 3.960 0.002 0.000 0.271 281 G HA3 -0.289 3.672 3.960 0.002 0.000 0.271 281 G C 0.238 175.137 174.900 -0.001 0.000 1.099 281 G CA 0.221 45.321 45.100 -0.000 0.000 0.919 281 G HN 0.728 nan 8.290 nan 0.000 0.496 282 T N -1.924 112.611 114.554 -0.032 0.000 0.544 282 T HA -0.192 4.159 4.350 0.002 0.000 0.774 282 T C 0.747 175.369 174.700 -0.130 0.000 0.992 282 T CA 0.865 62.916 62.100 -0.080 0.000 4.075 282 T CB -0.495 68.325 68.868 -0.080 0.000 2.302 282 T HN 1.344 nan 8.240 nan 0.000 0.398 283 c N 3.489 121.921 118.600 -0.281 0.000 2.667 283 c HA 0.775 5.346 4.570 0.002 0.000 0.323 283 c C 0.027 173.758 174.090 -0.599 0.000 1.214 283 c CA -0.984 55.147 56.329 -0.329 0.000 1.721 283 c CB 1.355 43.726 42.510 -0.232 0.000 2.275 283 c HN 0.860 nan 8.230 nan 0.000 0.491 284 F N 1.506 121.190 119.950 -0.443 0.000 2.408 284 F HA 0.576 5.104 4.527 0.002 0.000 0.344 284 F C 0.734 176.417 175.800 -0.195 0.000 1.112 284 F CA 0.068 57.861 58.000 -0.346 0.000 1.096 284 F CB 0.757 39.649 39.000 -0.180 0.000 1.129 284 F HN 0.713 nan 8.300 nan 0.000 0.486 285 G N 2.995 111.522 108.800 -0.456 0.000 2.483 285 G HA2 0.352 4.313 3.960 0.002 0.000 0.248 285 G HA3 0.352 4.313 3.960 0.002 0.000 0.248 285 G C 0.838 175.761 174.900 0.038 0.000 1.248 285 G CA -0.199 45.013 45.100 0.186 0.000 0.838 285 G HN 1.046 nan 8.290 nan 0.000 0.566 286 G N 0.513 109.391 108.800 0.130 0.000 2.572 286 G HA2 0.153 4.114 3.960 0.002 0.000 0.216 286 G HA3 0.153 4.114 3.960 0.002 0.000 0.216 286 G C 0.536 175.403 174.900 -0.054 0.000 1.133 286 G CA 0.338 45.478 45.100 0.067 0.000 0.791 286 G HN 0.554 nan 8.290 nan 0.000 0.538 287 L N 0.614 121.748 121.223 -0.148 0.000 2.287 287 L HA 0.642 4.983 4.340 0.002 0.000 0.287 287 L C -1.117 175.694 176.870 -0.099 0.000 1.022 287 L CA -1.035 53.635 54.840 -0.284 0.000 0.814 287 L CB 1.289 42.929 42.059 -0.697 0.000 1.217 287 L HN -0.062 nan 8.230 nan 0.000 0.420 288 Q N 2.243 121.979 119.800 -0.107 0.000 2.615 288 Q HA 0.420 4.761 4.340 0.002 0.000 0.298 288 Q C -0.776 175.201 176.000 -0.039 0.000 1.023 288 Q CA -0.599 55.187 55.803 -0.028 0.000 0.768 288 Q CB 1.983 30.713 28.738 -0.012 0.000 1.500 288 Q HN 0.755 nan 8.270 nan 0.000 0.441 295 S N 2.033 117.727 115.700 -0.009 0.000 2.382 295 S HA 0.081 4.552 4.470 0.002 0.000 0.228 295 S C 2.059 176.663 174.600 0.008 0.000 1.027 295 S CA 1.439 59.636 58.200 -0.005 0.000 0.991 295 S CB -1.289 61.903 63.200 -0.013 0.000 0.823 295 S HN 0.900 nan 8.310 nan 0.000 0.469 296 G N 2.289 111.101 108.800 0.019 0.000 2.432 296 G HA2 -0.036 3.925 3.960 0.002 0.000 0.219 296 G HA3 -0.036 3.925 3.960 0.002 0.000 0.219 296 G C 1.471 176.391 174.900 0.033 0.000 1.135 296 G CA 1.026 46.144 45.100 0.031 0.000 0.767 296 G HN 0.817 nan 8.290 nan 0.000 0.550 297 I N -3.523 117.064 120.570 0.030 0.000 4.070 297 I HA 0.461 4.632 4.170 0.002 0.000 0.328 297 I C 1.669 177.804 176.117 0.030 0.000 1.298 297 I CA 0.431 61.753 61.300 0.036 0.000 1.173 297 I CB 0.234 38.257 38.000 0.039 0.000 1.051 297 I HN 0.180 nan 8.210 nan 0.000 0.409 298 G N 2.624 111.435 108.800 0.019 0.000 2.143 298 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 298 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 298 G C -0.064 174.844 174.900 0.015 0.000 0.991 298 G CA 0.634 45.746 45.100 0.019 0.000 0.689 298 G HN 0.573 nan 8.290 nan 0.000 0.522 299 I N -0.451 120.119 120.570 -0.001 0.000 2.722 299 I HA 0.379 4.550 4.170 0.002 0.000 0.292 299 I C -1.159 174.938 176.117 -0.033 0.000 1.267 299 I CA -1.222 60.071 61.300 -0.012 0.000 1.036 299 I CB 1.393 39.377 38.000 -0.028 0.000 1.281 299 I HN -0.027 nan 8.210 nan 0.000 0.423 300 N N 7.665 126.343 118.700 -0.036 0.000 2.530 300 N HA 0.499 5.240 4.740 0.002 0.000 0.273 300 N C -1.001 174.488 175.510 -0.034 0.000 1.173 300 N CA 0.164 53.168 53.050 -0.077 0.000 0.967 300 N CB 1.493 39.922 38.487 -0.095 0.000 1.109 300 N HN 0.430 nan 8.380 nan 0.000 0.453 301 I N 2.004 122.522 120.570 -0.087 0.000 2.468 301 I HA 0.226 4.397 4.170 0.002 0.000 0.285 301 I C -0.726 175.373 176.117 -0.030 0.000 1.039 301 I CA -0.638 60.683 61.300 0.035 0.000 1.074 301 I CB 1.109 39.126 38.000 0.029 0.000 1.228 301 I HN 0.233 nan 8.210 nan 0.000 0.436 302 F N 5.029 125.051 119.950 0.120 0.000 2.566 302 F HA 0.350 4.878 4.527 0.001 0.000 0.349 302 F C 1.242 177.183 175.800 0.235 0.000 1.245 302 F CA -0.095 58.019 58.000 0.190 0.000 1.169 302 F CB 0.320 39.563 39.000 0.405 0.000 1.470 302 F HN 0.457 nan 8.300 nan 0.000 0.634 303 G N 1.334 110.266 108.800 0.220 0.000 2.543 303 G HA2 0.064 4.024 3.960 0.002 0.000 0.267 303 G HA3 0.064 4.024 3.960 0.002 0.000 0.267 303 G C 0.653 175.681 174.900 0.214 0.000 1.406 303 G CA -0.425 44.798 45.100 0.207 0.000 1.048 303 G HN 0.347 nan 8.290 nan 0.000 0.548 304 D N -0.941 119.574 120.400 0.191 0.000 2.144 304 D HA -0.125 4.516 4.640 0.002 0.000 0.199 304 D C 2.713 179.115 176.300 0.169 0.000 0.984 304 D CA 0.611 54.715 54.000 0.173 0.000 0.834 304 D CB -0.333 40.634 40.800 0.279 0.000 0.955 304 D HN 0.050 nan 8.370 nan 0.000 0.465 305 V N 1.532 121.541 119.914 0.159 0.000 2.282 305 V HA -0.305 3.816 4.120 0.002 0.000 0.249 305 V C 2.518 178.710 176.094 0.163 0.000 1.057 305 V CA 2.115 64.491 62.300 0.128 0.000 1.032 305 V CB -0.728 31.131 31.823 0.060 0.000 0.645 305 V HN 0.232 nan 8.190 nan 0.000 0.447 306 A N -0.694 122.257 122.820 0.220 0.000 1.898 306 A HA -0.041 4.280 4.320 0.002 0.000 0.214 306 A C 2.145 180.035 177.584 0.510 0.000 1.183 306 A CA 1.327 53.606 52.037 0.404 0.000 0.622 306 A CB -0.456 18.852 19.000 0.512 0.000 0.824 306 A HN 0.497 nan 8.150 nan 0.000 0.444 307 L N -0.553 120.898 121.223 0.379 0.000 2.191 307 L HA -0.186 4.155 4.340 0.002 0.000 0.212 307 L C 2.381 179.304 176.870 0.089 0.000 1.103 307 L CA 1.413 56.368 54.840 0.191 0.000 0.769 307 L CB -0.417 41.669 42.059 0.046 0.000 0.908 307 L HN 0.339 nan 8.230 nan 0.000 0.438 308 K N 0.218 120.673 120.400 0.091 0.000 2.280 308 K HA -0.098 4.223 4.320 0.002 0.000 0.202 308 K C 1.901 178.552 176.600 0.084 0.000 1.047 308 K CA 1.073 57.388 56.287 0.045 0.000 0.942 308 K CB -0.135 32.420 32.500 0.092 0.000 0.739 308 K HN 0.292 nan 8.250 nan 0.000 0.457 309 A N 0.585 123.505 122.820 0.166 0.000 2.235 309 A HA 0.297 4.618 4.320 0.002 0.000 0.208 309 A C 0.473 178.135 177.584 0.130 0.000 1.172 309 A CA 0.649 52.779 52.037 0.155 0.000 0.786 309 A CB -0.022 19.102 19.000 0.207 0.000 0.804 309 A HN 0.241 nan 8.150 nan 0.000 0.479 310 A N -1.486 121.393 122.820 0.099 0.000 2.599 310 A HA 0.595 4.916 4.320 0.002 0.000 0.290 310 A C -1.375 176.158 177.584 -0.085 0.000 1.101 310 A CA -0.592 51.480 52.037 0.059 0.000 0.674 310 A CB 0.409 19.572 19.000 0.272 0.000 1.277 310 A HN 0.762 nan 8.150 nan 0.000 0.419 311 L N 1.177 122.317 121.223 -0.138 0.000 2.276 311 L HA 0.690 5.031 4.340 0.002 0.000 0.286 311 L C -0.968 175.684 176.870 -0.364 0.000 1.061 311 L CA -0.098 54.604 54.840 -0.230 0.000 0.807 311 L CB 1.168 43.105 42.059 -0.202 0.000 1.177 311 L HN 0.437 nan 8.230 nan 0.000 0.429 312 V N 6.044 125.667 119.914 -0.485 0.000 2.409 312 V HA 0.452 4.573 4.120 0.002 0.000 0.291 312 V C -0.363 175.258 176.094 -0.788 0.000 1.020 312 V CA -0.749 61.042 62.300 -0.849 0.000 0.848 312 V CB 1.768 32.913 31.823 -1.131 0.000 0.990 312 V HN 0.506 nan 8.190 nan 0.000 0.430 313 V N 5.500 124.904 119.914 -0.850 0.000 2.350 313 V HA 0.439 4.560 4.120 0.002 0.000 0.276 313 V C -0.562 174.982 176.094 -0.917 0.000 1.028 313 V CA -0.303 61.607 62.300 -0.649 0.000 0.860 313 V CB 1.060 32.676 31.823 -0.346 0.000 0.990 313 V HN 0.682 nan 8.190 nan 0.000 0.453 314 F N 3.203 122.505 119.950 -1.080 0.000 2.313 314 F HA 0.360 4.888 4.527 0.001 0.000 0.369 314 F C 0.444 175.755 175.800 -0.814 0.000 1.109 314 F CA -0.586 56.511 58.000 -1.504 0.000 1.132 314 F CB 0.889 38.224 39.000 -2.775 0.000 1.291 314 F HN 0.431 nan 8.300 nan 0.000 0.496 315 D N 4.169 124.539 120.400 -0.050 0.000 2.467 315 D HA 0.105 4.746 4.640 0.002 0.000 0.220 315 D C 0.664 177.234 176.300 0.450 0.000 1.103 315 D CA -0.201 53.898 54.000 0.166 0.000 0.886 315 D CB 1.035 41.885 40.800 0.083 0.000 1.025 315 D HN 0.422 nan 8.370 nan 0.000 0.514 316 L N 3.798 125.359 121.223 0.563 0.000 2.240 316 L HA 0.222 4.562 4.340 0.002 0.000 0.211 316 L C 2.130 179.201 176.870 0.335 0.000 1.106 316 L CA 1.532 56.711 54.840 0.565 0.000 0.793 316 L CB -0.241 42.225 42.059 0.678 0.000 0.927 316 L HN 0.542 nan 8.230 nan 0.000 0.446 317 G N -0.737 108.222 108.800 0.265 0.000 2.402 317 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 317 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 317 G C 1.313 176.282 174.900 0.115 0.000 1.162 317 G CA 0.695 45.887 45.100 0.153 0.000 0.777 317 G HN 0.441 nan 8.290 nan 0.000 0.539 318 N N 0.542 119.308 118.700 0.110 0.000 2.236 318 N HA 0.051 4.792 4.740 0.002 0.000 0.196 318 N C -0.021 175.551 175.510 0.103 0.000 1.114 318 N CA 0.097 53.183 53.050 0.060 0.000 0.859 318 N CB 0.399 38.862 38.487 -0.039 0.000 0.982 318 N HN 0.424 nan 8.380 nan 0.000 0.493 319 E N 1.154 121.474 120.200 0.199 0.000 2.183 319 E HA -0.257 4.094 4.350 0.002 0.000 0.196 319 E C -0.191 176.547 176.600 0.229 0.000 1.364 319 E CA 0.492 57.037 56.400 0.243 0.000 0.700 319 E CB -1.084 28.698 29.700 0.136 0.000 1.106 319 E HN 0.551 nan 8.360 nan 0.000 0.347 320 R N -0.346 120.319 120.500 0.276 0.000 2.855 320 R HA 0.751 5.092 4.340 0.002 0.000 0.266 320 R C -1.302 175.173 176.300 0.293 0.000 1.034 320 R CA -1.162 55.084 56.100 0.243 0.000 0.944 320 R CB 1.231 31.582 30.300 0.086 0.000 1.219 320 R HN 0.024 nan 8.270 nan 0.000 0.474 321 L N 0.841 122.190 121.223 0.211 0.000 2.349 321 L HA 0.653 4.994 4.340 0.002 0.000 0.278 321 L C -0.717 176.111 176.870 -0.071 0.000 0.996 321 L CA -0.038 54.751 54.840 -0.085 0.000 0.825 321 L CB 1.993 43.935 42.059 -0.194 0.000 1.243 321 L HN 0.911 nan 8.230 nan 0.000 0.412 322 G N 3.066 111.679 108.800 -0.311 0.000 2.400 322 G HA2 0.560 4.521 3.960 0.002 0.000 0.333 322 G HA3 0.560 4.521 3.960 0.002 0.000 0.333 322 G C -2.073 172.479 174.900 -0.580 0.000 1.143 322 G CA -0.361 44.405 45.100 -0.557 0.000 0.914 322 G HN 0.548 nan 8.290 nan 0.000 0.480 323 W N 0.414 121.424 121.300 -0.482 0.000 2.781 323 W HA 0.616 5.277 4.660 0.002 0.000 0.333 323 W C -0.073 176.256 176.519 -0.317 0.000 1.047 323 W CA -0.705 56.427 57.345 -0.355 0.000 1.236 323 W CB 2.325 31.619 29.460 -0.278 0.000 1.394 323 W HN 0.751 nan 8.180 nan 0.000 0.466 324 A N 2.746 125.514 122.820 -0.087 0.000 2.303 324 A HA 0.588 4.908 4.320 0.002 0.000 0.320 324 A C -0.474 177.085 177.584 -0.042 0.000 1.192 324 A CA -0.793 51.188 52.037 -0.093 0.000 0.821 324 A CB 1.236 20.157 19.000 -0.132 0.000 1.188 324 A HN 0.556 nan 8.150 nan 0.000 0.492 325 Q N 1.681 121.454 119.800 -0.044 0.000 2.263 325 Q HA 0.199 4.540 4.340 0.002 0.000 0.289 325 Q C -0.020 175.963 176.000 -0.029 0.000 1.061 325 Q CA 1.163 56.946 55.803 -0.033 0.000 0.927 325 Q CB 0.279 28.983 28.738 -0.056 0.000 1.154 325 Q HN 0.673 nan 8.270 nan 0.000 0.378 326 K N 0.000 120.394 120.400 -0.010 0.000 2.780 326 K HA 0.000 4.321 4.320 0.002 0.000 0.191 326 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 326 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543