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 2c91_1_D DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.863 176.870 -0.011 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 R N 4.495 124.988 120.500 -0.012 0.000 2.582 5 R HA 0.756 5.096 4.340 0.000 0.000 0.271 5 R C -2.397 173.921 176.300 0.029 0.000 1.078 5 R CA -1.312 54.775 56.100 -0.021 0.000 1.127 5 R CB -0.325 29.947 30.300 -0.048 0.000 1.038 5 R HN 0.351 nan 8.270 nan 0.000 0.500 6 P HA -0.070 nan 4.420 nan 0.000 0.266 6 P C -0.560 176.792 177.300 0.087 0.000 1.186 6 P CA 0.370 63.471 63.100 0.000 0.000 0.767 6 P CB 0.440 32.045 31.700 -0.158 0.000 0.820 7 A N 2.583 125.423 122.820 0.034 0.000 2.310 7 A HA 0.454 4.774 4.320 0.000 0.000 0.260 7 A C 0.093 177.688 177.584 0.019 0.000 1.112 7 A CA 0.348 52.412 52.037 0.045 0.000 0.804 7 A CB -0.160 18.839 19.000 -0.001 0.000 1.081 7 A HN 0.499 nan 8.150 nan 0.000 0.499 8 T N 0.288 114.825 114.554 -0.028 0.000 2.812 8 T HA 0.534 4.885 4.350 0.000 0.000 0.282 8 T C -0.816 173.904 174.700 0.033 0.000 0.990 8 T CA -0.261 61.781 62.100 -0.097 0.000 0.960 8 T CB 1.156 69.775 68.868 -0.414 0.000 0.948 8 T HN 0.476 nan 8.240 nan 0.000 0.438 9 V N 3.853 123.771 119.914 0.008 0.000 2.628 9 V HA 0.521 4.641 4.120 0.000 0.000 0.306 9 V C -0.512 175.463 176.094 -0.197 0.000 1.045 9 V CA -1.002 61.286 62.300 -0.020 0.000 0.905 9 V CB 2.002 33.733 31.823 -0.153 0.000 0.997 9 V HN 0.697 nan 8.190 nan 0.000 0.436 10 L N 4.034 124.909 121.223 -0.579 0.000 2.265 10 L HA 0.729 5.069 4.340 0.000 0.000 0.288 10 L C 0.697 177.379 176.870 -0.312 0.000 1.058 10 L CA 0.438 54.862 54.840 -0.694 0.000 0.809 10 L CB 0.742 42.037 42.059 -1.273 0.000 1.179 10 L HN 0.768 nan 8.230 nan 0.000 0.429 11 G N 2.134 110.816 108.800 -0.198 0.000 2.390 11 G HA2 0.405 4.365 3.960 0.000 0.000 0.270 11 G HA3 0.405 4.365 3.960 0.000 0.000 0.270 11 G C 0.456 175.277 174.900 -0.131 0.000 1.211 11 G CA 0.298 45.325 45.100 -0.123 0.000 0.842 11 G HN 0.792 nan 8.290 nan 0.000 0.519 12 T N 0.481 114.983 114.554 -0.086 0.000 3.231 12 T HA 0.106 4.456 4.350 0.000 0.000 0.292 12 T C 1.770 176.402 174.700 -0.113 0.000 1.001 12 T CA 0.044 62.106 62.100 -0.063 0.000 0.920 12 T CB -0.087 68.787 68.868 0.010 0.000 1.140 12 T HN 0.444 nan 8.240 nan 0.000 0.525 13 M N 1.027 120.403 119.600 -0.372 0.000 2.267 13 M HA -0.030 4.450 4.480 0.000 0.000 0.263 13 M C 1.330 177.385 176.300 -0.408 0.000 1.063 13 M CA 1.706 56.525 55.300 -0.802 0.000 1.090 13 M CB -0.069 31.942 32.600 -0.983 0.000 1.392 13 M HN 0.086 nan 8.290 nan 0.000 0.422 14 E N 0.379 120.431 120.200 -0.248 0.000 2.479 14 E HA 0.136 4.486 4.350 0.000 0.000 0.193 14 E C 0.142 176.686 176.600 -0.093 0.000 1.049 14 E CA 0.117 56.422 56.400 -0.158 0.000 0.870 14 E CB -0.016 29.606 29.700 -0.130 0.000 0.944 14 E HN 0.616 nan 8.360 nan 0.000 0.492 15 M N 0.386 119.942 119.600 -0.074 0.000 2.292 15 M HA 0.120 4.600 4.480 0.000 0.000 0.342 15 M C 0.964 177.252 176.300 -0.020 0.000 1.538 15 M CA 0.669 55.948 55.300 -0.035 0.000 1.163 15 M CB 0.436 33.025 32.600 -0.019 0.000 1.823 15 M HN 0.209 nan 8.290 nan 0.000 0.462 16 G N 2.402 111.191 108.800 -0.019 0.000 2.195 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 16 G C 0.587 175.476 174.900 -0.018 0.000 0.990 16 G CA 0.413 45.505 45.100 -0.013 0.000 0.639 16 G HN 0.647 nan 8.290 nan 0.000 0.514 17 R N -0.287 120.194 120.500 -0.032 0.000 1.792 17 R HA 0.454 4.794 4.340 0.000 0.000 0.139 17 R C 2.389 178.672 176.300 -0.028 0.000 2.091 17 R CA 0.327 56.408 56.100 -0.032 0.000 1.697 17 R CB -0.103 30.166 30.300 -0.051 0.000 1.340 17 R HN 0.137 nan 8.270 nan 0.000 0.481 18 R N -0.251 120.227 120.500 -0.036 0.000 2.148 18 R HA 0.130 4.471 4.340 0.000 0.000 0.223 18 R C 0.193 176.480 176.300 -0.021 0.000 1.088 18 R CA 0.832 56.917 56.100 -0.025 0.000 0.985 18 R CB 0.082 30.366 30.300 -0.027 0.000 0.880 18 R HN 0.249 nan 8.270 nan 0.000 0.451 19 M N 1.493 121.077 119.600 -0.027 0.000 2.227 19 M HA 0.096 4.577 4.480 0.000 0.000 0.335 19 M C -0.708 175.583 176.300 -0.014 0.000 1.053 19 M CA -0.935 54.353 55.300 -0.020 0.000 0.973 19 M CB 1.862 34.447 32.600 -0.025 0.000 1.623 19 M HN -0.018 nan 8.290 nan 0.000 0.434 20 D N 2.486 122.882 120.400 -0.008 0.000 2.447 20 D HA 0.343 4.983 4.640 0.000 0.000 0.265 20 D C 0.918 177.216 176.300 -0.003 0.000 1.250 20 D CA -0.449 53.548 54.000 -0.005 0.000 1.046 20 D CB 0.487 41.286 40.800 -0.002 0.000 1.095 20 D HN 0.557 nan 8.370 nan 0.000 0.555 21 A N -0.347 122.473 122.820 -0.000 0.000 1.933 21 A HA -0.137 4.183 4.320 0.000 0.000 0.218 21 A C 2.205 179.792 177.584 0.005 0.000 1.175 21 A CA 2.066 54.105 52.037 0.002 0.000 0.628 21 A CB -0.996 18.006 19.000 0.003 0.000 0.814 21 A HN 0.493 nan 8.150 nan 0.000 0.444 22 S N -0.606 115.097 115.700 0.005 0.000 2.357 22 S HA 0.042 4.512 4.470 0.000 0.000 0.221 22 S C 2.220 176.825 174.600 0.009 0.000 1.031 22 S CA 1.339 59.544 58.200 0.008 0.000 0.982 22 S CB -0.441 62.763 63.200 0.007 0.000 0.853 22 S HN 0.778 nan 8.310 nan 0.000 0.458 23 A N 0.743 123.566 122.820 0.006 0.000 1.933 23 A HA -0.038 4.282 4.320 0.000 0.000 0.218 23 A C 2.380 179.968 177.584 0.006 0.000 1.175 23 A CA 2.115 54.155 52.037 0.006 0.000 0.628 23 A CB -1.054 17.947 19.000 0.001 0.000 0.814 23 A HN 0.552 nan 8.150 nan 0.000 0.444 24 S N -0.219 115.483 115.700 0.003 0.000 2.368 24 S HA -0.017 4.453 4.470 0.000 0.000 0.224 24 S C 2.326 176.933 174.600 0.012 0.000 1.029 24 S CA 1.128 59.328 58.200 0.001 0.000 0.988 24 S CB -0.459 62.739 63.200 -0.003 0.000 0.838 24 S HN 0.801 nan 8.310 nan 0.000 0.462 25 A N 1.637 124.466 122.820 0.016 0.000 1.902 25 A HA 0.071 4.391 4.320 0.000 0.000 0.217 25 A C 2.355 179.959 177.584 0.034 0.000 1.181 25 A CA 1.763 53.815 52.037 0.025 0.000 0.623 25 A CB -1.101 17.912 19.000 0.021 0.000 0.818 25 A HN 0.517 nan 8.150 nan 0.000 0.443 26 A N -0.572 122.266 122.820 0.029 0.000 1.933 26 A HA -0.048 4.273 4.320 0.000 0.000 0.218 26 A C 2.426 180.039 177.584 0.048 0.000 1.175 26 A CA 2.054 54.111 52.037 0.034 0.000 0.628 26 A CB -0.753 18.262 19.000 0.025 0.000 0.814 26 A HN 0.469 nan 8.150 nan 0.000 0.444 27 S N -0.421 115.305 115.700 0.044 0.000 2.371 27 S HA -0.093 4.377 4.470 0.000 0.000 0.224 27 S C 1.871 176.529 174.600 0.098 0.000 1.029 27 S CA 1.281 59.515 58.200 0.056 0.000 0.978 27 S CB -0.418 62.794 63.200 0.021 0.000 0.833 27 S HN 0.334 nan 8.310 nan 0.000 0.466 28 V N 1.981 121.944 119.914 0.082 0.000 2.295 28 V HA -0.165 3.955 4.120 0.000 0.000 0.246 28 V C 2.524 178.729 176.094 0.184 0.000 1.049 28 V CA 1.640 64.022 62.300 0.136 0.000 1.024 28 V CB -0.603 31.273 31.823 0.089 0.000 0.648 28 V HN 0.347 nan 8.190 nan 0.000 0.447 29 R N -0.146 120.422 120.500 0.114 0.000 2.096 29 R HA -0.206 4.134 4.340 0.000 0.000 0.240 29 R C 2.425 178.783 176.300 0.097 0.000 1.139 29 R CA 1.727 57.881 56.100 0.090 0.000 0.952 29 R CB -0.607 29.727 30.300 0.057 0.000 0.854 29 R HN 0.549 nan 8.270 nan 0.000 0.436 30 A N 0.296 123.181 122.820 0.109 0.000 1.902 30 A HA -0.207 4.113 4.320 0.000 0.000 0.217 30 A C 1.951 179.629 177.584 0.156 0.000 1.181 30 A CA 1.292 53.392 52.037 0.106 0.000 0.623 30 A CB -0.645 18.416 19.000 0.103 0.000 0.818 30 A HN 0.454 nan 8.150 nan 0.000 0.443 31 F N 0.574 120.561 119.950 0.061 0.000 2.113 31 F HA -0.077 4.450 4.527 0.000 0.000 0.297 31 F C 1.862 177.733 175.800 0.118 0.000 1.103 31 F CA 1.555 59.622 58.000 0.112 0.000 1.248 31 F CB -0.235 38.819 39.000 0.090 0.000 0.999 31 F HN 0.124 nan 8.300 nan 0.000 0.475 32 L N 0.050 121.317 121.223 0.073 0.000 2.046 32 L HA -0.199 4.142 4.340 0.000 0.000 0.208 32 L C 2.339 179.133 176.870 -0.126 0.000 1.077 32 L CA 1.684 56.484 54.840 -0.068 0.000 0.747 32 L CB -0.857 41.238 42.059 0.060 0.000 0.896 32 L HN 0.159 nan 8.230 nan 0.000 0.432 33 E N -0.156 120.006 120.200 -0.063 0.000 2.209 33 E HA -0.176 4.174 4.350 0.000 0.000 0.196 33 E C 1.908 178.424 176.600 -0.139 0.000 0.993 33 E CA 0.699 57.055 56.400 -0.074 0.000 0.819 33 E CB 0.174 29.857 29.700 -0.029 0.000 0.745 33 E HN 0.224 nan 8.360 nan 0.000 0.477 34 R N -0.875 119.502 120.500 -0.205 0.000 2.313 34 R HA 0.087 4.427 4.340 0.000 0.000 0.199 34 R C 1.150 177.098 176.300 -0.587 0.000 0.958 34 R CA 0.796 56.700 56.100 -0.326 0.000 1.047 34 R CB 0.289 30.430 30.300 -0.265 0.000 0.955 34 R HN 0.305 nan 8.270 nan 0.000 0.481 35 G N 0.929 109.438 108.800 -0.485 0.000 2.157 35 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 35 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 35 G C 0.069 174.674 174.900 -0.491 0.000 0.982 35 G CA -0.058 44.788 45.100 -0.424 0.000 0.650 35 G HN 0.379 nan 8.290 nan 0.000 0.527 36 H N 0.281 119.079 119.070 -0.455 0.000 2.509 36 H HA 0.635 5.191 4.556 0.000 0.000 0.359 36 H C 1.385 176.468 175.328 -0.408 0.000 1.253 36 H CA 0.417 56.114 56.048 -0.584 0.000 1.373 36 H CB 1.655 30.626 29.762 -1.318 0.000 1.555 36 H HN 0.471 nan 8.280 nan 0.000 0.586 37 S N -0.914 114.816 115.700 0.050 0.000 2.661 37 S HA 0.133 4.603 4.470 0.000 0.000 0.275 37 S C 0.115 174.910 174.600 0.325 0.000 1.075 37 S CA -0.495 57.814 58.200 0.182 0.000 1.251 37 S CB 0.769 64.030 63.200 0.102 0.000 1.167 37 S HN 0.543 nan 8.310 nan 0.000 0.648 38 E N 1.652 122.100 120.200 0.414 0.000 2.191 38 E HA 0.626 4.977 4.350 0.000 0.000 0.278 38 E C -1.199 175.511 176.600 0.183 0.000 0.972 38 E CA -0.581 55.985 56.400 0.278 0.000 0.804 38 E CB 1.767 31.591 29.700 0.208 0.000 1.110 38 E HN 0.336 nan 8.360 nan 0.000 0.394 39 L N 1.796 123.078 121.223 0.098 0.000 2.342 39 L HA 0.496 4.836 4.340 0.000 0.000 0.271 39 L C -0.619 176.273 176.870 0.036 0.000 1.008 39 L CA -0.902 53.927 54.840 -0.018 0.000 0.818 39 L CB 1.755 43.812 42.059 -0.003 0.000 1.296 39 L HN 0.515 nan 8.230 nan 0.000 0.427 40 D N 0.511 120.914 120.400 0.004 0.000 2.492 40 D HA 0.535 5.175 4.640 0.000 0.000 0.248 40 D C -0.754 175.590 176.300 0.073 0.000 1.101 40 D CA -0.020 54.014 54.000 0.056 0.000 0.840 40 D CB 1.994 42.823 40.800 0.048 0.000 1.209 40 D HN 0.489 nan 8.370 nan 0.000 0.524 41 T N 1.509 116.094 114.554 0.052 0.000 2.669 41 T HA 0.905 5.255 4.350 0.000 0.000 0.283 41 T C -1.719 172.816 174.700 -0.275 0.000 1.019 41 T CA -0.324 61.798 62.100 0.036 0.000 1.039 41 T CB 1.218 70.114 68.868 0.047 0.000 1.374 41 T HN 0.531 nan 8.240 nan 0.000 0.523 42 A N 0.037 122.525 122.820 -0.553 0.000 2.605 42 A HA 0.603 4.923 4.320 0.000 0.000 0.294 42 A C 0.069 177.471 177.584 -0.303 0.000 1.062 42 A CA -0.561 51.102 52.037 -0.624 0.000 0.682 42 A CB 0.369 18.613 19.000 -1.259 0.000 1.278 42 A HN 0.874 nan 8.150 nan 0.000 0.410 43 F N 1.765 121.595 119.950 -0.200 0.000 2.115 43 F HA -0.253 4.274 4.527 0.000 0.000 0.300 43 F C 2.070 177.846 175.800 -0.040 0.000 1.092 43 F CA 2.864 60.823 58.000 -0.069 0.000 1.245 43 F CB 0.102 39.095 39.000 -0.012 0.000 0.995 43 F HN 0.621 nan 8.300 nan 0.000 0.481 44 M N -0.265 119.428 119.600 0.155 0.000 2.159 44 M HA -0.177 4.303 4.480 0.000 0.000 0.263 44 M C -0.221 176.163 176.300 0.139 0.000 1.063 44 M CA 1.106 56.530 55.300 0.206 0.000 1.110 44 M CB -0.523 32.309 32.600 0.387 0.000 1.374 44 M HN -0.004 nan 8.290 nan 0.000 0.411 45 Y N 0.858 121.179 120.300 0.035 0.000 2.569 45 Y HA 0.095 4.645 4.550 0.000 0.000 0.332 45 Y C 1.373 177.243 175.900 -0.050 0.000 1.120 45 Y CA -0.898 57.189 58.100 -0.022 0.000 1.416 45 Y CB -0.791 37.641 38.460 -0.045 0.000 1.210 45 Y HN 0.337 nan 8.280 nan 0.000 0.528 46 C N 2.478 121.849 119.300 0.119 0.000 4.350 46 C HA -0.249 4.211 4.460 0.000 0.000 0.302 46 C C 0.779 175.771 174.990 0.005 0.000 1.390 46 C CA 0.600 59.642 59.018 0.040 0.000 2.016 46 C CB -2.681 25.072 27.740 0.022 0.000 1.271 46 C HN 1.072 nan 8.230 nan 0.000 0.760 47 D N -1.098 119.298 120.400 -0.006 0.000 2.837 47 D HA -0.051 4.589 4.640 0.000 0.000 0.230 47 D C 1.160 177.375 176.300 -0.142 0.000 1.152 47 D CA 2.715 56.676 54.000 -0.066 0.000 0.736 47 D CB -1.135 39.647 40.800 -0.030 0.000 1.084 47 D HN 2.160 nan 8.370 nan 0.000 0.429 48 G N -1.376 107.325 108.800 -0.165 0.000 2.195 48 G HA2 -0.365 3.595 3.960 0.000 0.000 0.246 48 G HA3 -0.365 3.595 3.960 0.000 0.000 0.246 48 G C 0.938 175.790 174.900 -0.081 0.000 0.984 48 G CA 0.603 45.592 45.100 -0.185 0.000 0.633 48 G HN 0.430 nan 8.290 nan 0.000 0.525 49 Q N 0.695 120.471 119.800 -0.040 0.000 2.230 49 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 49 Q C 2.637 178.638 176.000 0.001 0.000 0.963 49 Q CA 1.565 57.358 55.803 -0.018 0.000 0.866 49 Q CB -0.347 28.384 28.738 -0.011 0.000 0.931 49 Q HN 0.652 nan 8.270 nan 0.000 0.452 50 S N 0.952 116.668 115.700 0.026 0.000 2.356 50 S HA -0.186 4.285 4.470 0.000 0.000 0.223 50 S C 1.739 176.358 174.600 0.031 0.000 1.032 50 S CA 1.357 59.587 58.200 0.049 0.000 1.005 50 S CB 0.055 63.338 63.200 0.139 0.000 0.867 50 S HN 0.377 nan 8.310 nan 0.000 0.449 51 E N 0.543 120.752 120.200 0.014 0.000 2.077 51 E HA -0.120 4.230 4.350 0.000 0.000 0.193 51 E C 2.094 178.695 176.600 0.002 0.000 0.989 51 E CA 1.323 57.726 56.400 0.004 0.000 0.800 51 E CB -0.264 29.426 29.700 -0.016 0.000 0.746 51 E HN 0.658 nan 8.360 nan 0.000 0.452 52 N N 0.388 119.083 118.700 -0.009 0.000 2.069 52 N HA -0.156 4.584 4.740 0.000 0.000 0.191 52 N C 1.909 177.420 175.510 0.001 0.000 1.031 52 N CA 0.934 53.979 53.050 -0.007 0.000 0.852 52 N CB -0.041 38.437 38.487 -0.015 0.000 1.018 52 N HN 0.067 nan 8.380 nan 0.000 0.423 53 I N 0.846 121.418 120.570 0.003 0.000 2.179 53 I HA -0.270 3.900 4.170 0.000 0.000 0.242 53 I C 1.885 178.009 176.117 0.011 0.000 1.088 53 I CA 1.070 62.373 61.300 0.006 0.000 1.357 53 I CB -0.192 37.811 38.000 0.005 0.000 1.051 53 I HN 0.171 nan 8.210 nan 0.000 0.409 54 L N 0.166 121.398 121.223 0.014 0.000 2.093 54 L HA -0.107 4.233 4.340 0.000 0.000 0.208 54 L C 2.639 179.522 176.870 0.021 0.000 1.085 54 L CA 1.375 56.227 54.840 0.020 0.000 0.755 54 L CB -1.035 41.038 42.059 0.024 0.000 0.904 54 L HN 0.308 nan 8.230 nan 0.000 0.435 55 G N -0.354 108.456 108.800 0.018 0.000 2.432 55 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 55 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 55 G C 1.492 176.401 174.900 0.015 0.000 1.135 55 G CA 0.701 45.811 45.100 0.017 0.000 0.767 55 G HN 0.499 nan 8.290 nan 0.000 0.550 56 G N 0.097 108.904 108.800 0.013 0.000 2.920 56 G HA2 0.148 4.109 3.960 0.000 0.000 0.208 56 G HA3 0.148 4.109 3.960 0.000 0.000 0.208 56 G C 1.414 176.323 174.900 0.015 0.000 1.159 56 G CA -0.213 44.894 45.100 0.012 0.000 0.784 56 G HN 0.418 nan 8.290 nan 0.000 0.535 57 L N 0.218 121.453 121.223 0.019 0.000 2.599 57 L HA 0.196 4.536 4.340 0.000 0.000 0.230 57 L C 1.921 178.806 176.870 0.024 0.000 1.141 57 L CA 0.464 55.318 54.840 0.023 0.000 0.877 57 L CB -0.060 42.017 42.059 0.029 0.000 1.009 57 L HN 0.326 nan 8.230 nan 0.000 0.447 58 G N 0.460 109.273 108.800 0.022 0.000 2.198 58 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 58 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 58 G C 0.598 175.513 174.900 0.025 0.000 1.042 58 G CA 0.188 45.300 45.100 0.021 0.000 0.791 58 G HN 0.365 nan 8.290 nan 0.000 0.502 59 L N -0.049 121.192 121.223 0.030 0.000 2.567 59 L HA 0.369 4.709 4.340 0.000 0.000 0.225 59 L C 2.086 178.976 176.870 0.033 0.000 1.119 59 L CA 0.493 55.355 54.840 0.037 0.000 0.871 59 L CB -0.021 42.066 42.059 0.048 0.000 1.036 59 L HN 0.942 nan 8.230 nan 0.000 0.459 60 G N 1.657 110.473 108.800 0.027 0.000 2.338 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 60 G C 0.108 175.025 174.900 0.028 0.000 1.040 60 G CA -0.139 44.976 45.100 0.024 0.000 1.004 60 G HN 0.236 nan 8.290 nan 0.000 0.509 61 L N -0.673 120.570 121.223 0.032 0.000 2.456 61 L HA 0.431 4.772 4.340 0.000 0.000 0.272 61 L C 1.909 178.799 176.870 0.033 0.000 1.189 61 L CA 0.933 55.796 54.840 0.039 0.000 0.846 61 L CB 0.580 42.665 42.059 0.044 0.000 1.111 61 L HN 1.071 nan 8.230 nan 0.000 0.475 62 G N 1.499 110.322 108.800 0.038 0.000 2.189 62 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 62 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 62 G C 0.452 175.364 174.900 0.020 0.000 0.975 62 G CA 0.521 45.640 45.100 0.032 0.000 0.644 62 G HN 0.789 nan 8.290 nan 0.000 0.537 63 S N 0.416 116.128 115.700 0.020 0.000 3.208 63 S HA 0.593 5.063 4.470 0.000 0.000 0.195 63 S C 1.049 175.658 174.600 0.015 0.000 1.394 63 S CA 0.458 58.666 58.200 0.012 0.000 1.127 63 S CB 0.520 63.727 63.200 0.012 0.000 1.282 63 S HN 1.755 nan 8.310 nan 0.000 0.513 64 G N 1.283 110.093 108.800 0.016 0.000 2.228 64 G HA2 0.196 4.156 3.960 0.000 0.000 0.242 64 G HA3 0.196 4.156 3.960 0.000 0.000 0.242 64 G C 0.259 175.167 174.900 0.013 0.000 0.987 64 G CA 0.413 45.523 45.100 0.017 0.000 0.893 64 G HN 0.684 nan 8.290 nan 0.000 0.418 65 D N -1.793 118.616 120.400 0.015 0.000 3.131 65 D HA -0.170 4.470 4.640 0.000 0.000 0.209 65 D C -0.226 176.085 176.300 0.018 0.000 1.028 65 D CA 0.861 54.869 54.000 0.013 0.000 0.957 65 D CB -1.466 39.340 40.800 0.010 0.000 1.059 65 D HN 0.753 nan 8.370 nan 0.000 0.448 66 C N -0.035 119.279 119.300 0.024 0.000 2.642 66 C HA 0.591 5.051 4.460 0.000 0.000 0.344 66 C C 1.861 176.874 174.990 0.038 0.000 1.110 66 C CA 0.146 59.182 59.018 0.030 0.000 1.298 66 C CB 0.982 28.742 27.740 0.033 0.000 1.827 66 C HN 0.301 nan 8.230 nan 0.000 0.467 67 T N 2.757 117.334 114.554 0.039 0.000 2.851 67 T HA 0.018 4.368 4.350 0.000 0.000 0.262 67 T C 0.760 175.497 174.700 0.063 0.000 1.043 67 T CA 0.863 62.988 62.100 0.043 0.000 1.140 67 T CB -0.030 68.858 68.868 0.032 0.000 0.872 67 T HN 0.621 nan 8.240 nan 0.000 0.446 68 V N 3.034 122.992 119.914 0.074 0.000 2.555 68 V HA 0.217 4.337 4.120 0.000 0.000 0.286 68 V C 0.199 176.353 176.094 0.101 0.000 1.044 68 V CA -0.324 62.038 62.300 0.103 0.000 1.026 68 V CB 0.773 32.660 31.823 0.107 0.000 0.981 68 V HN 0.260 nan 8.190 nan 0.000 0.480 69 K N 4.211 124.685 120.400 0.123 0.000 2.207 69 K HA 0.640 4.960 4.320 0.000 0.000 0.255 69 K C -1.021 175.651 176.600 0.120 0.000 0.941 69 K CA -0.885 55.471 56.287 0.116 0.000 0.825 69 K CB 2.753 35.329 32.500 0.127 0.000 1.119 69 K HN 0.470 nan 8.250 nan 0.000 0.430 70 I N 1.348 121.980 120.570 0.104 0.000 2.465 70 I HA 0.420 4.590 4.170 0.000 0.000 0.291 70 I C -1.305 174.875 176.117 0.104 0.000 1.014 70 I CA -0.551 60.807 61.300 0.096 0.000 1.093 70 I CB 1.651 39.697 38.000 0.077 0.000 1.267 70 I HN 0.753 nan 8.210 nan 0.000 0.431 71 A N 4.695 127.585 122.820 0.117 0.000 2.365 71 A HA 0.873 5.194 4.320 0.000 0.000 0.318 71 A C -0.437 177.218 177.584 0.118 0.000 1.091 71 A CA -0.387 51.730 52.037 0.134 0.000 0.763 71 A CB 1.515 20.653 19.000 0.229 0.000 1.248 71 A HN 0.711 nan 8.150 nan 0.000 0.442 72 T N 0.391 115.021 114.554 0.127 0.000 2.716 72 T HA 0.725 5.075 4.350 0.000 0.000 0.286 72 T C -1.440 173.294 174.700 0.057 0.000 1.052 72 T CA -0.579 61.565 62.100 0.072 0.000 1.024 72 T CB 1.097 70.019 68.868 0.091 0.000 1.349 72 T HN 0.687 nan 8.240 nan 0.000 0.525 73 K N 0.366 120.727 120.400 -0.064 0.000 2.523 73 K HA 0.723 5.043 4.320 0.000 0.000 0.257 73 K C -1.486 175.046 176.600 -0.114 0.000 0.932 73 K CA -1.016 55.119 56.287 -0.253 0.000 0.812 73 K CB 2.220 34.400 32.500 -0.533 0.000 1.326 73 K HN 0.656 nan 8.250 nan 0.000 0.433 74 A N 1.900 124.570 122.820 -0.250 0.000 2.324 74 A HA 0.613 4.933 4.320 0.000 0.000 0.330 74 A C -0.736 176.685 177.584 -0.272 0.000 1.165 74 A CA -0.632 51.294 52.037 -0.184 0.000 0.813 74 A CB 0.264 19.226 19.000 -0.064 0.000 1.197 74 A HN 0.898 nan 8.150 nan 0.000 0.484 75 N N 1.184 119.668 118.700 -0.361 0.000 2.321 75 N HA 0.691 5.431 4.740 0.000 0.000 0.290 75 N C -2.700 172.455 175.510 -0.592 0.000 1.212 75 N CA -1.702 50.945 53.050 -0.673 0.000 0.767 75 N CB 2.125 39.907 38.487 -1.175 0.000 1.494 75 N HN 0.144 nan 8.380 nan 0.000 0.479 76 P HA 0.149 nan 4.420 nan 0.000 0.261 76 P C -0.574 176.610 177.300 -0.193 0.000 1.268 76 P CA 0.118 62.984 63.100 -0.391 0.000 0.833 76 P CB 0.136 31.628 31.700 -0.347 0.000 1.231 77 W N 1.178 122.456 121.300 -0.037 0.000 2.086 77 W HA 0.189 4.849 4.660 0.000 0.000 0.355 77 W C 1.101 177.627 176.519 0.012 0.000 1.313 77 W CA -0.380 56.959 57.345 -0.010 0.000 1.358 77 W CB -0.614 28.857 29.460 0.018 0.000 1.166 77 W HN 0.122 nan 8.180 nan 0.000 0.630 78 E N -0.273 120.088 120.200 0.267 0.000 2.440 78 E HA -0.217 4.134 4.350 0.000 0.000 0.246 78 E C 0.962 177.628 176.600 0.109 0.000 1.165 78 E CA 0.682 57.175 56.400 0.155 0.000 0.726 78 E CB -1.415 28.387 29.700 0.170 0.000 1.271 78 E HN 0.926 nan 8.360 nan 0.000 0.397 79 G N -0.386 108.468 108.800 0.090 0.000 2.176 79 G HA2 -0.393 3.567 3.960 0.000 0.000 0.253 79 G HA3 -0.393 3.567 3.960 0.000 0.000 0.253 79 G C 0.818 175.734 174.900 0.028 0.000 0.979 79 G CA 0.696 45.826 45.100 0.051 0.000 0.641 79 G HN 0.347 nan 8.290 nan 0.000 0.530 80 K N 0.662 121.075 120.400 0.021 0.000 2.062 80 K HA 0.227 4.548 4.320 0.000 0.000 0.205 80 K C 1.645 178.206 176.600 -0.064 0.000 1.051 80 K CA 1.136 57.405 56.287 -0.031 0.000 0.941 80 K CB -0.221 32.236 32.500 -0.071 0.000 0.719 80 K HN 1.662 nan 8.250 nan 0.000 0.440 81 S N -0.675 114.980 115.700 -0.074 0.000 3.859 81 S HA -0.217 4.253 4.470 0.000 0.000 0.678 81 S C 0.079 174.602 174.600 -0.129 0.000 1.658 81 S CA 0.069 58.215 58.200 -0.090 0.000 1.761 81 S CB -0.927 62.240 63.200 -0.054 0.000 0.350 81 S HN 0.230 nan 8.310 nan 0.000 1.312 82 L N 0.286 121.439 121.223 -0.118 0.000 3.017 82 L HA 0.281 4.621 4.340 0.000 0.000 0.255 82 L C 0.863 177.687 176.870 -0.076 0.000 1.247 82 L CA -0.653 54.120 54.840 -0.113 0.000 1.038 82 L CB -0.034 41.952 42.059 -0.121 0.000 1.380 82 L HN 0.461 nan 8.230 nan 0.000 0.548 83 K N 0.947 121.308 120.400 -0.064 0.000 2.380 83 K HA 0.052 4.372 4.320 0.000 0.000 0.267 83 K C -1.354 175.216 176.600 -0.051 0.000 0.990 83 K CA -1.191 55.067 56.287 -0.048 0.000 0.946 83 K CB 0.585 33.063 32.500 -0.037 0.000 0.937 83 K HN -0.195 nan 8.250 nan 0.000 0.491 84 P HA -0.213 nan 4.420 nan 0.000 0.217 84 P C 0.537 177.810 177.300 -0.044 0.000 1.162 84 P CA 1.519 64.591 63.100 -0.047 0.000 0.901 84 P CB 0.218 31.891 31.700 -0.044 0.000 0.793 85 D N -1.415 118.961 120.400 -0.040 0.000 2.178 85 D HA -0.107 4.533 4.640 0.000 0.000 0.201 85 D C 2.131 178.400 176.300 -0.053 0.000 0.980 85 D CA 1.191 55.167 54.000 -0.040 0.000 0.842 85 D CB -0.730 40.053 40.800 -0.029 0.000 0.948 85 D HN 0.126 nan 8.370 nan 0.000 0.472 86 S N -0.102 115.560 115.700 -0.064 0.000 2.355 86 S HA -0.093 4.377 4.470 0.000 0.000 0.222 86 S C 1.976 176.503 174.600 -0.123 0.000 1.031 86 S CA 0.373 58.515 58.200 -0.097 0.000 0.993 86 S CB -0.061 63.077 63.200 -0.103 0.000 0.859 86 S HN 0.020 nan 8.310 nan 0.000 0.453 87 I N 2.358 122.880 120.570 -0.080 0.000 2.163 87 I HA -0.155 4.015 4.170 0.000 0.000 0.243 87 I C 2.642 178.733 176.117 -0.044 0.000 1.085 87 I CA 1.622 62.910 61.300 -0.020 0.000 1.347 87 I CB -1.501 36.515 38.000 0.027 0.000 1.044 87 I HN 0.440 nan 8.210 nan 0.000 0.408 88 R N 0.436 120.898 120.500 -0.063 0.000 2.080 88 R HA -0.192 4.148 4.340 0.000 0.000 0.236 88 R C 2.594 178.846 176.300 -0.080 0.000 1.137 88 R CA 2.224 58.275 56.100 -0.082 0.000 0.943 88 R CB -0.343 29.919 30.300 -0.062 0.000 0.846 88 R HN 0.256 nan 8.270 nan 0.000 0.431 89 S N -0.098 115.559 115.700 -0.071 0.000 2.368 89 S HA -0.178 4.292 4.470 0.000 0.000 0.225 89 S C 1.926 176.498 174.600 -0.046 0.000 1.030 89 S CA 1.454 59.626 58.200 -0.047 0.000 0.999 89 S CB -0.102 63.073 63.200 -0.041 0.000 0.844 89 S HN 0.502 nan 8.310 nan 0.000 0.459 90 Q N -0.040 119.657 119.800 -0.170 0.000 2.050 90 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 90 Q C 2.249 178.255 176.000 0.009 0.000 0.980 90 Q CA 1.609 57.240 55.803 -0.287 0.000 0.840 90 Q CB -0.358 27.977 28.738 -0.671 0.000 0.898 90 Q HN 0.496 nan 8.270 nan 0.000 0.424 91 L N 1.251 122.436 121.223 -0.062 0.000 2.017 91 L HA -0.170 4.170 4.340 0.000 0.000 0.208 91 L C 1.847 178.683 176.870 -0.056 0.000 1.073 91 L CA 1.849 56.613 54.840 -0.127 0.000 0.745 91 L CB -0.342 41.411 42.059 -0.510 0.000 0.894 91 L HN 0.144 nan 8.230 nan 0.000 0.432 92 E N -1.087 119.084 120.200 -0.049 0.000 2.110 92 E HA -0.193 4.157 4.350 0.000 0.000 0.193 92 E C 1.911 178.529 176.600 0.029 0.000 0.988 92 E CA 1.722 58.110 56.400 -0.020 0.000 0.804 92 E CB -0.195 29.489 29.700 -0.027 0.000 0.745 92 E HN 0.574 nan 8.360 nan 0.000 0.458 93 T N 0.512 115.116 114.554 0.084 0.000 2.708 93 T HA -0.138 4.212 4.350 0.000 0.000 0.266 93 T C 2.159 176.928 174.700 0.116 0.000 1.037 93 T CA 1.327 63.505 62.100 0.131 0.000 1.146 93 T CB -0.221 68.814 68.868 0.278 0.000 0.865 93 T HN 0.034 nan 8.240 nan 0.000 0.435 94 S N 1.341 117.137 115.700 0.160 0.000 2.359 94 S HA -0.013 4.457 4.470 0.000 0.000 0.224 94 S C 2.061 176.695 174.600 0.057 0.000 1.035 94 S CA 0.985 59.255 58.200 0.118 0.000 1.018 94 S CB -0.551 62.742 63.200 0.156 0.000 0.876 94 S HN 0.356 nan 8.310 nan 0.000 0.448 95 L N 1.199 122.443 121.223 0.035 0.000 2.079 95 L HA -0.164 4.176 4.340 0.000 0.000 0.210 95 L C 2.541 179.420 176.870 0.015 0.000 1.081 95 L CA 1.363 56.212 54.840 0.016 0.000 0.752 95 L CB -0.452 41.604 42.059 -0.006 0.000 0.896 95 L HN 0.280 nan 8.230 nan 0.000 0.433 96 K N 0.391 120.802 120.400 0.018 0.000 2.025 96 K HA -0.174 4.146 4.320 0.000 0.000 0.207 96 K C 2.331 178.938 176.600 0.011 0.000 1.049 96 K CA 1.305 57.599 56.287 0.013 0.000 0.933 96 K CB 0.025 32.534 32.500 0.014 0.000 0.714 96 K HN 0.157 nan 8.250 nan 0.000 0.438 97 R N 0.326 120.834 120.500 0.013 0.000 2.081 97 R HA -0.075 4.266 4.340 0.000 0.000 0.235 97 R C 2.188 178.494 176.300 0.009 0.000 1.131 97 R CA 1.336 57.438 56.100 0.004 0.000 0.960 97 R CB -0.250 30.045 30.300 -0.007 0.000 0.856 97 R HN 0.220 nan 8.270 nan 0.000 0.436 98 L N 0.982 122.215 121.223 0.017 0.000 2.610 98 L HA -0.025 4.315 4.340 0.000 0.000 0.232 98 L C 0.200 177.081 176.870 0.019 0.000 1.149 98 L CA 0.326 55.178 54.840 0.021 0.000 0.872 98 L CB -0.272 41.805 42.059 0.030 0.000 0.992 98 L HN 0.258 nan 8.230 nan 0.000 0.447 99 Q N -0.220 119.588 119.800 0.014 0.000 2.451 99 Q HA -0.241 4.099 4.340 0.000 0.000 0.305 99 Q C -0.308 175.699 176.000 0.012 0.000 1.345 99 Q CA 0.669 56.478 55.803 0.011 0.000 0.854 99 Q CB -1.995 26.749 28.738 0.011 0.000 1.162 99 Q HN 0.669 nan 8.270 nan 0.000 0.440 100 C N -3.090 116.217 119.300 0.012 0.000 2.985 100 C HA 0.679 5.139 4.460 0.000 0.000 0.314 100 C C -1.810 173.182 174.990 0.004 0.000 1.215 100 C CA -1.424 57.601 59.018 0.012 0.000 1.414 100 C CB 2.017 29.770 27.740 0.021 0.000 1.842 100 C HN 0.204 nan 8.230 nan 0.000 0.477 101 P HA 0.096 nan 4.420 nan 0.000 0.235 101 P C 0.054 177.342 177.300 -0.019 0.000 1.177 101 P CA 0.797 63.889 63.100 -0.014 0.000 0.785 101 P CB 0.347 32.036 31.700 -0.018 0.000 0.885 102 R N 0.228 120.727 120.500 -0.001 0.000 2.579 102 R HA 0.377 4.718 4.340 0.000 0.000 0.260 102 R C -1.316 175.011 176.300 0.046 0.000 1.103 102 R CA -0.636 55.471 56.100 0.010 0.000 0.942 102 R CB 2.064 32.362 30.300 -0.004 0.000 1.251 102 R HN -0.190 nan 8.270 nan 0.000 0.450 103 V N 0.689 120.653 119.914 0.082 0.000 2.716 103 V HA 0.393 4.513 4.120 0.000 0.000 0.304 103 V C 0.581 176.756 176.094 0.135 0.000 1.053 103 V CA -0.340 62.023 62.300 0.105 0.000 0.984 103 V CB 1.827 33.719 31.823 0.115 0.000 1.021 103 V HN 0.836 nan 8.190 nan 0.000 0.467 104 D N 1.062 121.528 120.400 0.110 0.000 2.183 104 D HA 0.080 4.720 4.640 0.000 0.000 0.203 104 D C 0.106 176.466 176.300 0.101 0.000 0.969 104 D CA 1.427 55.492 54.000 0.108 0.000 0.842 104 D CB 0.571 41.428 40.800 0.094 0.000 0.957 104 D HN 0.418 nan 8.370 nan 0.000 0.484 105 L N -0.007 121.251 121.223 0.059 0.000 2.505 105 L HA 0.377 4.717 4.340 0.000 0.000 0.266 105 L C -1.953 174.846 176.870 -0.118 0.000 0.954 105 L CA -0.826 53.958 54.840 -0.093 0.000 0.852 105 L CB 2.244 44.185 42.059 -0.198 0.000 1.282 105 L HN -0.273 nan 8.230 nan 0.000 0.403 106 F N 5.041 124.673 119.950 -0.529 0.000 2.460 106 F HA 0.624 5.151 4.527 0.000 0.000 0.341 106 F C -1.500 173.918 175.800 -0.637 0.000 1.130 106 F CA -0.637 57.000 58.000 -0.605 0.000 0.962 106 F CB 0.991 39.369 39.000 -1.037 0.000 1.171 106 F HN 0.412 nan 8.300 nan 0.000 0.436 107 Y N 5.224 124.966 120.300 -0.929 0.000 2.387 107 Y HA 0.519 5.069 4.550 0.000 0.000 0.330 107 Y C -0.207 175.087 175.900 -1.009 0.000 1.133 107 Y CA -1.016 56.589 58.100 -0.825 0.000 1.152 107 Y CB 1.407 39.535 38.460 -0.554 0.000 1.215 107 Y HN 0.350 nan 8.280 nan 0.000 0.466 108 L N 3.197 124.119 121.223 -0.501 0.000 2.325 108 L HA 0.156 4.496 4.340 0.000 0.000 0.284 108 L C 1.190 178.003 176.870 -0.096 0.000 1.089 108 L CA 0.050 54.716 54.840 -0.290 0.000 0.836 108 L CB 0.261 42.232 42.059 -0.147 0.000 1.184 108 L HN 0.871 nan 8.230 nan 0.000 0.444 109 H N 3.071 121.960 119.070 -0.303 0.000 2.389 109 H HA 0.141 4.697 4.556 0.000 0.000 0.299 109 H C 0.584 175.775 175.328 -0.229 0.000 1.081 109 H CA 0.715 56.575 56.048 -0.314 0.000 1.345 109 H CB 0.512 30.003 29.762 -0.451 0.000 1.393 109 H HN 0.762 nan 8.280 nan 0.000 0.520 110 A N -0.342 122.383 122.820 -0.158 0.000 2.608 110 A HA 0.409 4.729 4.320 0.000 0.000 0.292 110 A C -2.775 174.502 177.584 -0.510 0.000 1.066 110 A CA -1.392 50.494 52.037 -0.251 0.000 0.676 110 A CB 0.966 19.932 19.000 -0.057 0.000 1.277 110 A HN -0.020 nan 8.150 nan 0.000 0.413 111 P HA 0.256 nan 4.420 nan 0.000 0.269 111 P C -1.074 175.843 177.300 -0.639 0.000 1.209 111 P CA 0.353 62.855 63.100 -0.997 0.000 0.776 111 P CB 0.517 31.451 31.700 -1.278 0.000 0.876 112 D N 1.058 121.189 120.400 -0.449 0.000 2.473 112 D HA 0.076 4.716 4.640 0.000 0.000 0.226 112 D C 0.632 176.802 176.300 -0.216 0.000 1.089 112 D CA -0.227 53.601 54.000 -0.285 0.000 0.883 112 D CB -0.002 40.699 40.800 -0.164 0.000 1.029 112 D HN 0.340 nan 8.370 nan 0.000 0.517 113 H N 1.488 120.544 119.070 -0.024 0.000 2.559 113 H HA 0.044 4.600 4.556 0.000 0.000 0.273 113 H C 1.068 176.411 175.328 0.023 0.000 1.000 113 H CA 0.434 56.487 56.048 0.008 0.000 1.195 113 H CB 0.446 30.220 29.762 0.020 0.000 1.368 113 H HN 0.251 nan 8.280 nan 0.000 0.592 114 S N -0.251 115.503 115.700 0.091 0.000 2.535 114 S HA 0.049 4.519 4.470 0.000 0.000 0.214 114 S C 0.655 175.279 174.600 0.041 0.000 0.980 114 S CA 0.081 58.319 58.200 0.063 0.000 0.907 114 S CB 0.559 63.785 63.200 0.043 0.000 0.790 114 S HN 0.189 nan 8.310 nan 0.000 0.510 115 T N 4.170 118.740 114.554 0.026 0.000 2.791 115 T HA 0.385 4.736 4.350 0.000 0.000 0.288 115 T C -2.855 171.865 174.700 0.034 0.000 0.999 115 T CA -1.505 60.605 62.100 0.016 0.000 0.952 115 T CB 1.550 70.409 68.868 -0.014 0.000 0.938 115 T HN -0.105 nan 8.240 nan 0.000 0.444 116 P HA 0.021 nan 4.420 nan 0.000 0.262 116 P C 1.038 178.368 177.300 0.050 0.000 1.182 116 P CA -0.052 63.085 63.100 0.062 0.000 0.761 116 P CB 0.608 32.345 31.700 0.062 0.000 0.795 117 V N 3.247 123.203 119.914 0.069 0.000 2.626 117 V HA -0.237 3.883 4.120 0.000 0.000 0.252 117 V C 1.577 177.687 176.094 0.027 0.000 1.067 117 V CA 1.972 64.303 62.300 0.050 0.000 1.081 117 V CB -0.808 31.062 31.823 0.079 0.000 0.686 117 V HN 0.515 nan 8.190 nan 0.000 0.468 118 E N 0.196 120.445 120.200 0.081 0.000 2.118 118 E HA -0.245 4.106 4.350 0.000 0.000 0.195 118 E C 2.012 178.578 176.600 -0.057 0.000 0.992 118 E CA 1.743 58.216 56.400 0.121 0.000 0.804 118 E CB -0.311 29.537 29.700 0.247 0.000 0.741 118 E HN 0.709 nan 8.360 nan 0.000 0.458 119 E N 0.250 120.434 120.200 -0.026 0.000 2.038 119 E HA -0.176 4.174 4.350 0.000 0.000 0.195 119 E C 2.104 178.622 176.600 -0.136 0.000 1.000 119 E CA 1.752 58.113 56.400 -0.066 0.000 0.803 119 E CB -0.252 29.434 29.700 -0.025 0.000 0.750 119 E HN 0.236 nan 8.360 nan 0.000 0.448 120 T N 1.715 116.204 114.554 -0.109 0.000 2.684 120 T HA -0.141 4.209 4.350 0.000 0.000 0.267 120 T C 2.006 176.591 174.700 -0.192 0.000 1.036 120 T CA 0.988 63.019 62.100 -0.115 0.000 1.148 120 T CB -0.260 68.563 68.868 -0.075 0.000 0.863 120 T HN 0.074 nan 8.240 nan 0.000 0.436 121 L N 0.432 121.492 121.223 -0.271 0.000 2.083 121 L HA -0.089 4.251 4.340 0.000 0.000 0.209 121 L C 3.001 179.389 176.870 -0.804 0.000 1.083 121 L CA 0.746 55.341 54.840 -0.408 0.000 0.752 121 L CB -0.769 41.110 42.059 -0.299 0.000 0.899 121 L HN 0.416 nan 8.230 nan 0.000 0.433 122 C N 0.292 118.928 119.300 -1.106 0.000 2.413 122 C HA -0.175 4.285 4.460 0.000 0.000 0.276 122 C C 3.143 177.861 174.990 -0.453 0.000 1.248 122 C CA 0.917 59.264 59.018 -1.119 0.000 1.742 122 C CB -0.717 26.650 27.740 -0.621 0.000 2.017 122 C HN 0.576 nan 8.230 nan 0.000 0.481 123 A N -0.929 121.727 122.820 -0.273 0.000 1.902 123 A HA -0.172 4.149 4.320 0.000 0.000 0.217 123 A C 2.270 179.825 177.584 -0.048 0.000 1.181 123 A CA 2.109 54.073 52.037 -0.121 0.000 0.623 123 A CB -1.325 17.627 19.000 -0.081 0.000 0.818 123 A HN 0.746 nan 8.150 nan 0.000 0.443 124 C N -1.731 117.556 119.300 -0.022 0.000 2.413 124 C HA -0.118 4.342 4.460 0.000 0.000 0.276 124 C C 2.623 177.737 174.990 0.207 0.000 1.248 124 C CA 1.378 60.507 59.018 0.185 0.000 1.742 124 C CB -1.493 26.335 27.740 0.146 0.000 2.017 124 C HN 0.820 nan 8.230 nan 0.000 0.481 125 H N 0.652 119.677 119.070 -0.076 0.000 2.319 125 H HA -0.160 4.397 4.556 0.000 0.000 0.299 125 H C 2.218 177.538 175.328 -0.014 0.000 1.092 125 H CA 2.414 58.441 56.048 -0.034 0.000 1.302 125 H CB -0.380 29.299 29.762 -0.138 0.000 1.373 125 H HN 0.388 nan 8.280 nan 0.000 0.497 126 Q N 0.500 120.236 119.800 -0.106 0.000 2.061 126 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 126 Q C 2.400 178.291 176.000 -0.182 0.000 0.984 126 Q CA 2.001 57.723 55.803 -0.135 0.000 0.846 126 Q CB -0.626 28.074 28.738 -0.062 0.000 0.902 126 Q HN 0.633 nan 8.270 nan 0.000 0.421 127 L N -0.332 120.814 121.223 -0.127 0.000 2.131 127 L HA -0.206 4.134 4.340 0.000 0.000 0.210 127 L C 2.682 179.320 176.870 -0.388 0.000 1.092 127 L CA 1.540 56.284 54.840 -0.161 0.000 0.759 127 L CB -0.738 41.313 42.059 -0.013 0.000 0.903 127 L HN 0.490 nan 8.230 nan 0.000 0.435 128 H N 0.081 118.735 119.070 -0.693 0.000 2.321 128 H HA -0.164 4.392 4.556 0.000 0.000 0.300 128 H C 2.125 177.121 175.328 -0.554 0.000 1.087 128 H CA 1.493 56.967 56.048 -0.958 0.000 1.319 128 H CB 0.335 29.583 29.762 -0.857 0.000 1.379 128 H HN 0.322 nan 8.280 nan 0.000 0.501 129 Q N 0.773 120.224 119.800 -0.582 0.000 2.181 129 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 129 Q C 1.897 177.679 176.000 -0.365 0.000 0.980 129 Q CA 1.107 56.629 55.803 -0.467 0.000 0.862 129 Q CB -0.259 28.274 28.738 -0.341 0.000 0.905 129 Q HN 0.701 nan 8.270 nan 0.000 0.429 130 E N -0.651 119.356 120.200 -0.322 0.000 2.482 130 E HA 0.047 4.397 4.350 0.000 0.000 0.196 130 E C 0.709 177.160 176.600 -0.249 0.000 1.047 130 E CA 0.367 56.625 56.400 -0.237 0.000 0.869 130 E CB 0.060 29.648 29.700 -0.185 0.000 0.836 130 E HN 0.508 nan 8.360 nan 0.000 0.520 131 G N 1.745 110.333 108.800 -0.353 0.000 2.136 131 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 131 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 131 G C 0.788 175.550 174.900 -0.229 0.000 0.989 131 G CA 0.569 45.486 45.100 -0.305 0.000 0.682 131 G HN 0.238 nan 8.290 nan 0.000 0.522 132 K N -0.992 119.259 120.400 -0.247 0.000 2.305 132 K HA 0.362 4.682 4.320 0.000 0.000 0.199 132 K C 0.700 177.298 176.600 -0.004 0.000 1.047 132 K CA 1.098 57.306 56.287 -0.131 0.000 0.976 132 K CB 0.092 32.514 32.500 -0.130 0.000 0.765 132 K HN 0.770 nan 8.250 nan 0.000 0.474 133 F N -4.371 115.529 119.950 -0.084 0.000 2.631 133 F HA 0.319 4.846 4.527 0.000 0.000 0.308 133 F C 0.293 176.164 175.800 0.118 0.000 1.097 133 F CA -1.304 56.695 58.000 -0.002 0.000 0.952 133 F CB 0.863 39.858 39.000 -0.009 0.000 1.307 133 F HN -0.426 nan 8.300 nan 0.000 0.450 134 V N 0.267 120.381 119.914 0.334 0.000 2.326 134 V HA 0.108 4.228 4.120 0.000 0.000 0.238 134 V C 0.457 176.742 176.094 0.320 0.000 1.038 134 V CA 0.979 63.428 62.300 0.249 0.000 1.032 134 V CB -0.340 31.574 31.823 0.151 0.000 0.675 134 V HN 0.782 nan 8.190 nan 0.000 0.467 135 E N 0.059 120.443 120.200 0.307 0.000 2.207 135 E HA 0.490 4.840 4.350 0.000 0.000 0.270 135 E C -1.337 175.330 176.600 0.111 0.000 0.927 135 E CA -0.825 55.678 56.400 0.171 0.000 0.799 135 E CB 2.458 32.162 29.700 0.007 0.000 1.172 135 E HN 0.108 nan 8.360 nan 0.000 0.404 136 L N 1.586 122.820 121.223 0.018 0.000 2.312 136 L HA 0.548 4.889 4.340 0.000 0.000 0.281 136 L C -0.119 176.524 176.870 -0.378 0.000 1.070 136 L CA 0.242 54.939 54.840 -0.238 0.000 0.805 136 L CB 1.174 43.194 42.059 -0.064 0.000 1.174 136 L HN 0.584 nan 8.230 nan 0.000 0.434 137 G N 5.036 113.476 108.800 -0.600 0.000 2.498 137 G HA2 0.680 4.640 3.960 0.000 0.000 0.312 137 G HA3 0.680 4.640 3.960 0.000 0.000 0.312 137 G C -1.632 173.066 174.900 -0.338 0.000 1.230 137 G CA -0.711 44.019 45.100 -0.616 0.000 0.968 137 G HN 0.625 nan 8.290 nan 0.000 0.481 138 L N 0.245 121.349 121.223 -0.199 0.000 2.341 138 L HA 0.774 5.114 4.340 0.000 0.000 0.267 138 L C -0.006 176.653 176.870 -0.352 0.000 1.009 138 L CA -0.932 53.757 54.840 -0.252 0.000 0.819 138 L CB 2.420 44.248 42.059 -0.385 0.000 1.323 138 L HN 0.544 nan 8.230 nan 0.000 0.425 139 S N 1.013 116.578 115.700 -0.225 0.000 2.548 139 S HA 0.436 4.906 4.470 0.000 0.000 0.276 139 S C -0.219 174.414 174.600 0.055 0.000 1.129 139 S CA -0.486 57.530 58.200 -0.307 0.000 0.931 139 S CB 0.872 63.905 63.200 -0.278 0.000 1.068 139 S HN 0.784 nan 8.310 nan 0.000 0.480 140 N N 1.059 119.864 118.700 0.175 0.000 2.800 140 N HA -0.164 4.576 4.740 0.000 0.000 0.250 140 N C -1.252 174.412 175.510 0.257 0.000 1.078 140 N CA 1.055 54.300 53.050 0.326 0.000 0.804 140 N CB -1.638 36.983 38.487 0.224 0.000 1.135 140 N HN 0.592 nan 8.380 nan 0.000 0.565 141 Y N 0.713 121.187 120.300 0.289 0.000 2.301 141 Y HA 0.564 5.114 4.550 0.000 0.000 0.325 141 Y C 1.200 177.286 175.900 0.310 0.000 1.203 141 Y CA -0.266 57.957 58.100 0.206 0.000 1.255 141 Y CB 0.795 39.310 38.460 0.091 0.000 1.232 141 Y HN 0.153 nan 8.280 nan 0.000 0.501 142 A N 1.094 123.941 122.820 0.045 0.000 2.366 142 A HA 0.249 4.569 4.320 0.000 0.000 0.249 142 A C 1.455 179.026 177.584 -0.021 0.000 1.084 142 A CA 0.171 52.106 52.037 -0.171 0.000 0.794 142 A CB -0.124 18.365 19.000 -0.852 0.000 1.034 142 A HN 0.971 nan 8.150 nan 0.000 0.491 143 S N 1.062 116.864 115.700 0.171 0.000 2.374 143 S HA -0.226 4.244 4.470 0.000 0.000 0.227 143 S C 1.724 176.384 174.600 0.100 0.000 1.037 143 S CA 1.921 60.204 58.200 0.139 0.000 1.024 143 S CB -0.844 62.469 63.200 0.187 0.000 0.861 143 S HN 1.058 nan 8.310 nan 0.000 0.456 144 W N 1.831 123.168 121.300 0.063 0.000 2.425 144 W HA 0.089 4.750 4.660 0.000 0.000 0.277 144 W C 1.405 177.956 176.519 0.054 0.000 1.231 144 W CA 0.896 58.266 57.345 0.042 0.000 1.248 144 W CB -0.692 28.769 29.460 0.002 0.000 1.117 144 W HN 0.404 nan 8.180 nan 0.000 0.568 145 E N 1.120 120.981 120.200 -0.565 0.000 2.112 145 E HA -0.118 4.233 4.350 0.000 0.000 0.190 145 E C 2.444 178.953 176.600 -0.151 0.000 0.979 145 E CA 1.194 57.320 56.400 -0.456 0.000 0.814 145 E CB -0.165 29.231 29.700 -0.508 0.000 0.762 145 E HN 0.059 nan 8.360 nan 0.000 0.460 146 V N 1.728 121.586 119.914 -0.094 0.000 2.287 146 V HA -0.307 3.813 4.120 0.000 0.000 0.248 146 V C 2.405 178.356 176.094 -0.239 0.000 1.053 146 V CA 1.994 64.232 62.300 -0.102 0.000 1.027 146 V CB -0.783 31.051 31.823 0.018 0.000 0.646 146 V HN 0.310 nan 8.190 nan 0.000 0.447 147 A N -0.496 122.219 122.820 -0.175 0.000 1.883 147 A HA -0.293 4.027 4.320 0.000 0.000 0.217 147 A C 2.323 179.775 177.584 -0.220 0.000 1.186 147 A CA 2.074 53.927 52.037 -0.307 0.000 0.624 147 A CB -0.566 18.503 19.000 0.115 0.000 0.822 147 A HN 0.631 nan 8.150 nan 0.000 0.444 148 E N -0.291 119.891 120.200 -0.029 0.000 2.077 148 E HA -0.179 4.171 4.350 0.000 0.000 0.193 148 E C 1.916 178.496 176.600 -0.034 0.000 0.989 148 E CA 1.299 57.717 56.400 0.029 0.000 0.800 148 E CB -0.203 29.576 29.700 0.131 0.000 0.746 148 E HN 0.678 nan 8.360 nan 0.000 0.452 149 I N 0.428 120.942 120.570 -0.093 0.000 2.202 149 I HA -0.327 3.843 4.170 0.000 0.000 0.242 149 I C 2.612 178.664 176.117 -0.109 0.000 1.091 149 I CA 0.779 62.026 61.300 -0.090 0.000 1.368 149 I CB -0.232 37.666 38.000 -0.171 0.000 1.058 149 I HN 0.328 nan 8.210 nan 0.000 0.410 150 C N 0.307 119.450 119.300 -0.260 0.000 2.429 150 C HA -0.160 4.300 4.460 0.000 0.000 0.277 150 C C 2.999 177.910 174.990 -0.131 0.000 1.262 150 C CA 1.565 60.426 59.018 -0.263 0.000 1.733 150 C CB -1.208 26.156 27.740 -0.626 0.000 2.010 150 C HN 0.526 nan 8.230 nan 0.000 0.483 151 T N 1.430 115.900 114.554 -0.139 0.000 2.746 151 T HA -0.105 4.245 4.350 0.000 0.000 0.267 151 T C 1.744 176.441 174.700 -0.005 0.000 1.039 151 T CA 1.142 63.249 62.100 0.012 0.000 1.142 151 T CB -0.303 68.599 68.868 0.057 0.000 0.866 151 T HN 0.458 nan 8.240 nan 0.000 0.444 152 L N 0.473 121.694 121.223 -0.002 0.000 2.017 152 L HA -0.134 4.206 4.340 0.000 0.000 0.208 152 L C 2.908 179.740 176.870 -0.063 0.000 1.073 152 L CA 1.066 55.905 54.840 -0.003 0.000 0.745 152 L CB -0.645 41.484 42.059 0.117 0.000 0.894 152 L HN 0.386 nan 8.230 nan 0.000 0.432 153 C N -0.521 118.815 119.300 0.059 0.000 2.429 153 C HA -0.191 4.269 4.460 0.000 0.000 0.277 153 C C 2.846 177.783 174.990 -0.088 0.000 1.262 153 C CA 0.799 59.869 59.018 0.086 0.000 1.733 153 C CB -0.684 27.147 27.740 0.151 0.000 2.010 153 C HN 0.432 nan 8.230 nan 0.000 0.483 154 K N 1.498 121.866 120.400 -0.053 0.000 2.032 154 K HA -0.174 4.146 4.320 0.000 0.000 0.209 154 K C 2.244 178.766 176.600 -0.129 0.000 1.048 154 K CA 2.049 58.302 56.287 -0.056 0.000 0.927 154 K CB -0.177 32.330 32.500 0.012 0.000 0.712 154 K HN 0.621 nan 8.250 nan 0.000 0.441 155 S N 0.124 115.731 115.700 -0.156 0.000 2.428 155 S HA -0.037 4.433 4.470 0.000 0.000 0.230 155 S C 1.251 175.653 174.600 -0.331 0.000 1.014 155 S CA 0.855 58.941 58.200 -0.190 0.000 0.957 155 S CB -0.168 62.948 63.200 -0.140 0.000 0.784 155 S HN 0.308 nan 8.310 nan 0.000 0.499 156 N N 1.172 119.525 118.700 -0.580 0.000 2.280 156 N HA 0.179 4.919 4.740 0.000 0.000 0.192 156 N C 0.974 175.953 175.510 -0.885 0.000 1.109 156 N CA 0.565 53.048 53.050 -0.945 0.000 0.855 156 N CB 0.479 37.721 38.487 -2.075 0.000 0.974 156 N HN 0.641 nan 8.380 nan 0.000 0.482 157 G N 1.093 109.580 108.800 -0.523 0.000 2.249 157 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 157 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 157 G C -0.434 174.239 174.900 -0.378 0.000 1.036 157 G CA -0.088 44.808 45.100 -0.339 0.000 0.824 157 G HN 0.260 nan 8.290 nan 0.000 0.504 158 W N -0.666 120.423 121.300 -0.352 0.000 2.448 158 W HA 0.658 5.318 4.660 0.000 0.000 0.339 158 W C 0.935 177.375 176.519 -0.132 0.000 1.124 158 W CA -2.612 54.445 57.345 -0.479 0.000 1.262 158 W CB 0.393 29.709 29.460 -0.239 0.000 1.251 158 W HN 0.195 nan 8.180 nan 0.000 0.597 159 I N 3.673 124.449 120.570 0.343 0.000 2.752 159 I HA -0.101 4.069 4.170 0.000 0.000 0.289 159 I C 0.204 176.387 176.117 0.111 0.000 1.197 159 I CA 0.076 61.470 61.300 0.156 0.000 1.432 159 I CB 0.287 38.258 38.000 -0.047 0.000 1.359 159 I HN 0.050 nan 8.210 nan 0.000 0.571 160 L N 9.410 130.665 121.223 0.054 0.000 2.418 160 L HA 0.390 4.730 4.340 0.000 0.000 0.265 160 L C -1.995 174.869 176.870 -0.010 0.000 1.143 160 L CA -1.622 53.235 54.840 0.028 0.000 0.809 160 L CB 0.538 42.614 42.059 0.028 0.000 1.124 160 L HN 0.500 nan 8.230 nan 0.000 0.456 161 P HA 0.089 nan 4.420 nan 0.000 0.276 161 P C 0.078 177.344 177.300 -0.057 0.000 1.230 161 P CA -0.135 62.910 63.100 -0.092 0.000 0.776 161 P CB 0.871 32.488 31.700 -0.138 0.000 0.888 162 T N -1.217 113.287 114.554 -0.083 0.000 3.040 162 T HA 0.262 4.612 4.350 0.000 0.000 0.266 162 T C 0.404 175.054 174.700 -0.083 0.000 1.005 162 T CA -0.098 61.972 62.100 -0.051 0.000 0.906 162 T CB 0.002 68.848 68.868 -0.037 0.000 1.082 162 T HN 0.177 nan 8.240 nan 0.000 0.531 163 V N 1.355 121.168 119.914 -0.168 0.000 2.789 163 V HA 0.601 4.721 4.120 0.000 0.000 0.311 163 V C -1.638 174.401 176.094 -0.092 0.000 1.073 163 V CA -1.355 60.806 62.300 -0.231 0.000 0.921 163 V CB 2.010 33.520 31.823 -0.521 0.000 1.009 163 V HN 0.377 nan 8.190 nan 0.000 0.426 164 Y N 2.940 123.178 120.300 -0.103 0.000 2.341 164 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 164 Y C -0.090 175.703 175.900 -0.178 0.000 0.965 164 Y CA -0.456 57.632 58.100 -0.020 0.000 1.108 164 Y CB 1.860 40.380 38.460 0.100 0.000 1.180 164 Y HN 0.706 nan 8.280 nan 0.000 0.458 165 Q N 4.469 124.084 119.800 -0.308 0.000 2.347 165 Q HA 0.640 4.980 4.340 0.000 0.000 0.262 165 Q C -0.936 175.008 176.000 -0.093 0.000 0.980 165 Q CA -0.646 55.006 55.803 -0.251 0.000 0.867 165 Q CB 1.041 29.573 28.738 -0.344 0.000 1.242 165 Q HN 0.998 nan 8.270 nan 0.000 0.453 166 G N 3.063 111.755 108.800 -0.181 0.000 2.574 166 G HA2 0.401 4.361 3.960 0.000 0.000 0.299 166 G HA3 0.401 4.361 3.960 0.000 0.000 0.299 166 G C -1.154 173.554 174.900 -0.320 0.000 1.298 166 G CA -0.859 44.337 45.100 0.160 0.000 0.952 166 G HN 0.663 nan 8.290 nan 0.000 0.477 167 M N 1.915 121.196 119.600 -0.533 0.000 2.251 167 M HA 0.391 4.871 4.480 0.000 0.000 0.346 167 M C -1.650 174.708 176.300 0.096 0.000 1.499 167 M CA -0.083 54.887 55.300 -0.550 0.000 1.128 167 M CB 0.159 32.635 32.600 -0.207 0.000 1.809 167 M HN 0.527 nan 8.290 nan 0.000 0.464 168 Y N 5.646 125.940 120.300 -0.010 0.000 2.390 168 Y HA 0.429 4.979 4.550 0.000 0.000 0.324 168 Y C -1.539 174.394 175.900 0.055 0.000 1.151 168 Y CA -1.361 56.776 58.100 0.062 0.000 1.053 168 Y CB 1.116 39.685 38.460 0.183 0.000 1.277 168 Y HN 0.897 nan 8.280 nan 0.000 0.432 169 N N 1.985 120.594 118.700 -0.152 0.000 3.106 169 N HA 0.580 5.320 4.740 0.000 0.000 0.253 169 N C -0.034 175.078 175.510 -0.663 0.000 1.506 169 N CA -0.355 52.502 53.050 -0.322 0.000 0.876 169 N CB 0.550 38.934 38.487 -0.171 0.000 1.452 169 N HN 0.465 nan 8.380 nan 0.000 0.542 170 A N -0.708 121.545 122.820 -0.944 0.000 1.986 170 A HA -0.131 4.189 4.320 0.000 0.000 0.220 170 A C 1.468 178.514 177.584 -0.897 0.000 1.171 170 A CA 2.559 53.555 52.037 -1.736 0.000 0.640 170 A CB -1.396 16.578 19.000 -1.710 0.000 0.811 170 A HN 0.918 nan 8.150 nan 0.000 0.451 171 T N -4.683 109.635 114.554 -0.392 0.000 3.085 171 T HA 0.314 4.664 4.350 0.000 0.000 0.264 171 T C 0.135 174.893 174.700 0.098 0.000 1.019 171 T CA 0.473 62.548 62.100 -0.042 0.000 0.910 171 T CB 0.197 69.064 68.868 -0.001 0.000 1.059 171 T HN 0.121 nan 8.240 nan 0.000 0.542 172 T N 2.385 116.870 114.554 -0.114 0.000 3.077 172 T HA 0.417 4.768 4.350 0.000 0.000 0.359 172 T C 0.179 174.779 174.700 -0.167 0.000 1.108 172 T CA -0.735 61.380 62.100 0.026 0.000 1.170 172 T CB 0.902 69.909 68.868 0.232 0.000 1.045 172 T HN 0.215 nan 8.240 nan 0.000 0.505 173 R N 0.954 121.041 120.500 -0.688 0.000 2.629 173 R HA 0.214 4.554 4.340 0.000 0.000 0.408 173 R C 1.772 177.882 176.300 -0.316 0.000 1.057 173 R CA -0.288 55.448 56.100 -0.606 0.000 1.119 173 R CB 0.511 30.123 30.300 -1.147 0.000 1.403 173 R HN 0.460 nan 8.270 nan 0.000 0.576 174 Q N 1.571 121.371 119.800 -0.000 0.000 2.181 174 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 174 Q C 1.880 177.918 176.000 0.064 0.000 0.980 174 Q CA 2.024 57.956 55.803 0.217 0.000 0.862 174 Q CB 0.153 29.122 28.738 0.385 0.000 0.905 174 Q HN 0.338 nan 8.270 nan 0.000 0.429 175 V N -1.884 117.898 119.914 -0.220 0.000 2.688 175 V HA -0.233 3.887 4.120 0.000 0.000 0.256 175 V C 1.608 177.384 176.094 -0.530 0.000 1.084 175 V CA 2.035 63.954 62.300 -0.636 0.000 1.103 175 V CB -0.707 30.608 31.823 -0.846 0.000 0.688 175 V HN 0.290 nan 8.190 nan 0.000 0.480 176 E N 1.152 121.112 120.200 -0.400 0.000 2.106 176 E HA -0.088 4.262 4.350 0.000 0.000 0.192 176 E C 2.426 178.928 176.600 -0.164 0.000 0.984 176 E CA 1.351 57.560 56.400 -0.317 0.000 0.806 176 E CB -0.366 29.214 29.700 -0.200 0.000 0.750 176 E HN 0.734 nan 8.360 nan 0.000 0.458 177 A N 1.074 123.858 122.820 -0.061 0.000 1.877 177 A HA -0.215 4.105 4.320 0.000 0.000 0.216 177 A C 1.790 179.376 177.584 0.002 0.000 1.186 177 A CA 1.678 53.723 52.037 0.013 0.000 0.620 177 A CB -0.118 18.937 19.000 0.092 0.000 0.822 177 A HN 0.157 nan 8.150 nan 0.000 0.443 178 E N -2.052 118.152 120.200 0.006 0.000 2.399 178 E HA 0.122 4.472 4.350 0.000 0.000 0.206 178 E C 1.779 178.360 176.600 -0.032 0.000 0.812 178 E CA 0.213 56.630 56.400 0.028 0.000 1.138 178 E CB -0.094 29.676 29.700 0.118 0.000 1.140 178 E HN 0.349 nan 8.360 nan 0.000 0.536 179 L N 1.422 122.559 121.223 -0.144 0.000 1.994 179 L HA -0.137 4.203 4.340 0.000 0.000 0.208 179 L C 1.956 178.661 176.870 -0.275 0.000 1.071 179 L CA 1.532 56.204 54.840 -0.280 0.000 0.745 179 L CB -0.350 41.275 42.059 -0.724 0.000 0.892 179 L HN 0.057 nan 8.230 nan 0.000 0.431 180 L N -0.002 121.005 121.223 -0.361 0.000 1.990 180 L HA -0.145 4.196 4.340 0.000 0.000 0.213 180 L C -0.212 176.572 176.870 -0.142 0.000 1.072 180 L CA 2.344 56.996 54.840 -0.313 0.000 0.755 180 L CB -2.434 39.377 42.059 -0.413 0.000 0.889 180 L HN 0.228 nan 8.230 nan 0.000 0.432 181 P HA -0.153 nan 4.420 nan 0.000 0.216 181 P C 2.108 179.422 177.300 0.023 0.000 1.150 181 P CA 1.308 64.387 63.100 -0.035 0.000 0.837 181 P CB -0.147 31.533 31.700 -0.034 0.000 0.786 182 C N -0.864 118.464 119.300 0.045 0.000 2.413 182 C HA -0.126 4.334 4.460 0.000 0.000 0.276 182 C C 2.537 177.678 174.990 0.252 0.000 1.236 182 C CA 0.833 59.955 59.018 0.174 0.000 1.735 182 C CB -1.829 26.015 27.740 0.175 0.000 2.031 182 C HN 0.082 nan 8.230 nan 0.000 0.474 183 L N 0.060 121.358 121.223 0.124 0.000 2.109 183 L HA -0.060 4.280 4.340 0.000 0.000 0.207 183 L C 3.028 179.974 176.870 0.127 0.000 1.086 183 L CA 1.383 56.309 54.840 0.144 0.000 0.760 183 L CB -0.763 41.339 42.059 0.072 0.000 0.910 183 L HN 0.352 nan 8.230 nan 0.000 0.437 184 R N -0.841 119.700 120.500 0.069 0.000 2.081 184 R HA -0.210 4.130 4.340 0.000 0.000 0.235 184 R C 2.317 178.639 176.300 0.036 0.000 1.131 184 R CA 1.537 57.662 56.100 0.041 0.000 0.960 184 R CB -0.448 29.860 30.300 0.013 0.000 0.856 184 R HN 0.339 nan 8.270 nan 0.000 0.436 185 H N -0.534 118.492 119.070 -0.074 0.000 2.387 185 H HA -0.102 4.454 4.556 0.000 0.000 0.299 185 H C 1.096 176.241 175.328 -0.306 0.000 1.090 185 H CA 1.701 57.615 56.048 -0.223 0.000 1.332 185 H CB 0.039 29.577 29.762 -0.372 0.000 1.386 185 H HN 0.082 nan 8.280 nan 0.000 0.516 186 F N -0.938 119.025 119.950 0.022 0.000 2.749 186 F HA 0.269 4.796 4.527 0.000 0.000 0.300 186 F C 1.678 177.458 175.800 -0.035 0.000 1.103 186 F CA 0.656 58.637 58.000 -0.031 0.000 1.342 186 F CB 0.637 39.670 39.000 0.055 0.000 1.098 186 F HN 0.347 nan 8.300 nan 0.000 0.586 187 G N 1.225 110.086 108.800 0.102 0.000 2.203 187 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 187 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 187 G C -0.562 174.387 174.900 0.082 0.000 1.058 187 G CA -0.521 44.616 45.100 0.061 0.000 0.781 187 G HN 0.140 nan 8.290 nan 0.000 0.496 188 L N 0.555 121.844 121.223 0.110 0.000 2.325 188 L HA 0.706 5.046 4.340 0.000 0.000 0.278 188 L C 1.152 178.092 176.870 0.118 0.000 1.023 188 L CA -1.019 53.882 54.840 0.102 0.000 0.811 188 L CB 1.360 43.500 42.059 0.135 0.000 1.249 188 L HN 0.469 nan 8.230 nan 0.000 0.431 189 R N 1.568 122.129 120.500 0.101 0.000 2.528 189 R HA 0.534 4.874 4.340 0.000 0.000 0.271 189 R C -1.133 175.304 176.300 0.229 0.000 1.056 189 R CA -0.470 55.730 56.100 0.166 0.000 1.117 189 R CB 0.823 31.231 30.300 0.180 0.000 1.085 189 R HN 0.407 nan 8.270 nan 0.000 0.530 190 F N 2.081 122.142 119.950 0.185 0.000 2.467 190 F HA 0.390 4.917 4.527 0.000 0.000 0.336 190 F C -1.450 174.615 175.800 0.442 0.000 1.123 190 F CA -1.034 57.104 58.000 0.229 0.000 0.964 190 F CB 1.202 40.263 39.000 0.102 0.000 1.136 190 F HN 0.378 nan 8.300 nan 0.000 0.447 191 Y N 4.612 124.658 120.300 -0.423 0.000 2.331 191 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 191 Y C 0.155 175.780 175.900 -0.459 0.000 0.976 191 Y CA -1.962 55.986 58.100 -0.253 0.000 1.137 191 Y CB 1.245 39.657 38.460 -0.079 0.000 1.172 191 Y HN 0.709 nan 8.280 nan 0.000 0.478 192 A N 5.437 128.272 122.820 0.025 0.000 2.276 192 A HA 0.520 4.840 4.320 0.000 0.000 0.300 192 A C -0.760 176.912 177.584 0.146 0.000 1.235 192 A CA -0.477 51.648 52.037 0.147 0.000 0.867 192 A CB -0.526 18.693 19.000 0.365 0.000 1.137 192 A HN 0.665 nan 8.150 nan 0.000 0.527 193 Y N 1.181 121.544 120.300 0.104 0.000 2.480 193 Y HA 0.491 5.041 4.550 0.000 0.000 0.323 193 Y C 0.401 176.407 175.900 0.176 0.000 1.267 193 Y CA -1.461 56.701 58.100 0.103 0.000 1.336 193 Y CB 0.297 38.797 38.460 0.067 0.000 1.361 193 Y HN 0.824 nan 8.280 nan 0.000 0.518 194 N N 0.652 119.655 118.700 0.504 0.000 2.725 194 N HA -0.156 4.584 4.740 0.000 0.000 0.251 194 N C -2.285 173.330 175.510 0.175 0.000 1.031 194 N CA 0.390 53.676 53.050 0.394 0.000 0.720 194 N CB -0.527 38.322 38.487 0.602 0.000 0.930 194 N HN 0.642 nan 8.380 nan 0.000 0.543 195 P HA -0.095 nan 4.420 nan 0.000 0.233 195 P C 0.662 177.965 177.300 0.005 0.000 1.167 195 P CA 0.978 64.103 63.100 0.042 0.000 0.770 195 P CB 0.290 32.014 31.700 0.040 0.000 0.837 196 L N -1.154 120.084 121.223 0.024 0.000 3.066 196 L HA 0.455 4.795 4.340 0.000 0.000 0.265 196 L C 0.639 177.474 176.870 -0.058 0.000 1.232 196 L CA -0.363 54.478 54.840 0.002 0.000 1.031 196 L CB -0.325 41.764 42.059 0.051 0.000 1.379 196 L HN -0.149 nan 8.230 nan 0.000 0.563 197 A N 0.280 122.992 122.820 -0.179 0.000 2.687 197 A HA -0.140 4.180 4.320 0.000 0.000 0.299 197 A C 1.465 179.022 177.584 -0.045 0.000 1.497 197 A CA 0.823 52.476 52.037 -0.640 0.000 0.751 197 A CB -1.914 16.549 19.000 -0.895 0.000 1.048 197 A HN 1.074 nan 8.150 nan 0.000 0.464 198 G N -2.221 106.722 108.800 0.238 0.000 2.166 198 G HA2 0.217 4.177 3.960 0.000 0.000 0.260 198 G HA3 0.217 4.177 3.960 0.000 0.000 0.260 198 G C 1.171 176.233 174.900 0.270 0.000 0.986 198 G CA 1.054 46.288 45.100 0.224 0.000 0.683 198 G HN 3.014 nan 8.290 nan 0.000 0.527 199 G N -1.812 107.167 108.800 0.297 0.000 2.201 199 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 199 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 199 G C 1.075 176.216 174.900 0.402 0.000 0.994 199 G CA 0.671 45.981 45.100 0.350 0.000 0.644 199 G HN 1.293 nan 8.290 nan 0.000 0.508 200 L N 0.659 122.079 121.223 0.328 0.000 2.079 200 L HA 0.255 4.595 4.340 0.000 0.000 0.210 200 L C 2.430 179.231 176.870 -0.114 0.000 1.081 200 L CA 1.980 56.812 54.840 -0.013 0.000 0.752 200 L CB -0.148 41.637 42.059 -0.457 0.000 0.896 200 L HN 0.407 nan 8.230 nan 0.000 0.433 201 L N -0.989 120.185 121.223 -0.082 0.000 2.645 201 L HA -0.008 4.332 4.340 0.000 0.000 0.235 201 L C 1.934 178.816 176.870 0.020 0.000 1.150 201 L CA 0.663 55.474 54.840 -0.048 0.000 0.911 201 L CB -0.792 41.249 42.059 -0.030 0.000 1.077 201 L HN 0.395 nan 8.230 nan 0.000 0.438 202 T N -4.235 110.337 114.554 0.030 0.000 3.055 202 T HA 0.026 4.376 4.350 0.000 0.000 0.265 202 T C 1.662 176.363 174.700 0.001 0.000 1.111 202 T CA 0.601 62.714 62.100 0.021 0.000 1.118 202 T CB 0.062 68.933 68.868 0.006 0.000 0.909 202 T HN 0.431 nan 8.240 nan 0.000 0.501 203 G N 2.632 111.429 108.800 -0.005 0.000 2.166 203 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 203 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 203 G C 0.719 175.616 174.900 -0.005 0.000 0.986 203 G CA 0.742 45.844 45.100 0.003 0.000 0.683 203 G HN 0.833 nan 8.290 nan 0.000 0.527 204 K N -1.153 119.193 120.400 -0.089 0.000 2.486 204 K HA 0.238 4.558 4.320 0.000 0.000 0.194 204 K C 0.502 176.998 176.600 -0.174 0.000 1.033 204 K CA 0.350 56.524 56.287 -0.189 0.000 1.004 204 K CB 0.137 32.445 32.500 -0.321 0.000 0.798 204 K HN 0.399 nan 8.250 nan 0.000 0.495 205 Y N 1.657 122.026 120.300 0.114 0.000 2.621 205 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 205 Y C -0.303 175.661 175.900 0.107 0.000 1.074 205 Y CA -1.230 56.966 58.100 0.160 0.000 1.149 205 Y CB 1.643 40.214 38.460 0.186 0.000 1.302 205 Y HN -0.076 nan 8.280 nan 0.000 0.501 206 K N -0.620 119.865 120.400 0.142 0.000 2.508 206 K HA 0.285 4.605 4.320 0.000 0.000 0.260 206 K C -0.383 175.844 176.600 -0.622 0.000 0.949 206 K CA -0.823 55.323 56.287 -0.236 0.000 0.834 206 K CB 1.190 33.651 32.500 -0.065 0.000 1.365 206 K HN 0.722 nan 8.250 nan 0.000 0.437 207 Y N 1.877 121.350 120.300 -1.377 0.000 2.193 207 Y HA -0.244 4.306 4.550 0.000 0.000 0.285 207 Y C 1.658 177.525 175.900 -0.054 0.000 1.166 207 Y CA 2.272 59.690 58.100 -1.135 0.000 1.181 207 Y CB 0.363 38.321 38.460 -0.837 0.000 0.976 207 Y HN 0.747 nan 8.280 nan 0.000 0.520 208 E N -0.877 119.274 120.200 -0.082 0.000 2.482 208 E HA -0.133 4.217 4.350 0.000 0.000 0.196 208 E C 1.104 177.675 176.600 -0.048 0.000 1.047 208 E CA 0.823 57.185 56.400 -0.063 0.000 0.869 208 E CB -0.372 29.327 29.700 -0.002 0.000 0.836 208 E HN 0.553 nan 8.360 nan 0.000 0.520 209 D N 2.557 122.986 120.400 0.049 0.000 2.228 209 D HA -0.205 4.435 4.640 0.000 0.000 0.203 209 D C 1.835 177.963 176.300 -0.287 0.000 0.988 209 D CA 1.722 55.717 54.000 -0.009 0.000 0.864 209 D CB -0.116 40.839 40.800 0.260 0.000 0.928 209 D HN 0.558 nan 8.370 nan 0.000 0.469 210 K N 0.240 120.515 120.400 -0.208 0.000 2.211 210 K HA -0.094 4.226 4.320 0.000 0.000 0.203 210 K C 0.997 177.466 176.600 -0.218 0.000 1.050 210 K CA 1.201 57.308 56.287 -0.299 0.000 0.945 210 K CB 0.196 32.435 32.500 -0.435 0.000 0.732 210 K HN -0.088 nan 8.250 nan 0.000 0.451 211 D N 0.209 120.500 120.400 -0.182 0.000 2.355 211 D HA 0.072 4.713 4.640 0.000 0.000 0.206 211 D C 1.359 177.584 176.300 -0.125 0.000 1.010 211 D CA 0.925 54.849 54.000 -0.127 0.000 0.875 211 D CB 0.698 41.444 40.800 -0.089 0.000 0.966 211 D HN 0.419 nan 8.370 nan 0.000 0.512 212 G N 0.390 109.098 108.800 -0.152 0.000 2.727 212 G HA2 0.016 3.976 3.960 0.000 0.000 0.212 212 G HA3 0.016 3.976 3.960 0.000 0.000 0.212 212 G C 1.258 176.055 174.900 -0.171 0.000 2.076 212 G CA -0.050 44.974 45.100 -0.127 0.000 0.744 212 G HN -0.056 nan 8.290 nan 0.000 0.775 213 K N 0.070 120.371 120.400 -0.164 0.000 2.074 213 K HA -0.124 4.197 4.320 0.000 0.000 0.209 213 K C 0.503 176.931 176.600 -0.287 0.000 1.048 213 K CA 1.325 57.514 56.287 -0.164 0.000 0.926 213 K CB -0.215 32.225 32.500 -0.099 0.000 0.713 213 K HN 0.408 nan 8.250 nan 0.000 0.444 214 Q N 0.105 119.548 119.800 -0.595 0.000 2.443 214 Q HA -0.139 4.201 4.340 0.000 0.000 0.337 214 Q C -2.427 173.219 176.000 -0.590 0.000 1.401 214 Q CA -0.195 54.905 55.803 -1.171 0.000 0.943 214 Q CB -1.299 27.030 28.738 -0.681 0.000 1.177 214 Q HN 0.341 nan 8.270 nan 0.000 0.394 215 P HA 0.047 nan 4.420 nan 0.000 0.267 215 P C 0.254 177.707 177.300 0.256 0.000 1.209 215 P CA 0.084 63.218 63.100 0.057 0.000 0.763 215 P CB 0.693 32.503 31.700 0.183 0.000 0.816 216 V N 1.993 122.016 119.914 0.182 0.000 2.694 216 V HA 0.497 4.617 4.120 0.000 0.000 0.306 216 V C 1.138 177.368 176.094 0.226 0.000 1.054 216 V CA 0.774 63.192 62.300 0.198 0.000 1.161 216 V CB -0.695 31.194 31.823 0.110 0.000 0.916 216 V HN 1.058 nan 8.190 nan 0.000 0.490 217 G N 3.485 112.411 108.800 0.210 0.000 2.356 217 G HA2 0.192 4.152 3.960 0.000 0.000 0.266 217 G HA3 0.192 4.152 3.960 0.000 0.000 0.266 217 G C -0.023 174.931 174.900 0.090 0.000 1.312 217 G CA -0.098 45.107 45.100 0.175 0.000 0.922 217 G HN 0.797 nan 8.290 nan 0.000 0.480 218 R N -0.413 120.097 120.500 0.016 0.000 2.117 218 R HA 0.095 4.435 4.340 0.000 0.000 0.243 218 R C 1.976 178.017 176.300 -0.431 0.000 1.143 218 R CA 2.574 58.470 56.100 -0.341 0.000 0.968 218 R CB -0.653 29.301 30.300 -0.577 0.000 0.863 218 R HN 0.411 nan 8.270 nan 0.000 0.444 219 F N -1.936 117.951 119.950 -0.105 0.000 2.749 219 F HA 0.321 4.848 4.527 0.000 0.000 0.300 219 F C -0.291 174.864 175.800 -1.075 0.000 1.103 219 F CA -0.181 57.539 58.000 -0.466 0.000 1.342 219 F CB 0.483 39.181 39.000 -0.504 0.000 1.098 219 F HN -0.195 nan 8.300 nan 0.000 0.586 220 F N -0.516 119.471 119.950 0.062 0.000 2.573 220 F HA 0.579 5.106 4.527 0.000 0.000 0.316 220 F C 0.692 176.496 175.800 0.006 0.000 1.148 220 F CA -1.074 56.926 58.000 0.000 0.000 0.940 220 F CB 1.757 40.746 39.000 -0.019 0.000 1.214 220 F HN -0.088 nan 8.300 nan 0.000 0.448 221 G N 2.333 111.197 108.800 0.105 0.000 2.213 221 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 221 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 221 G C -0.322 174.597 174.900 0.032 0.000 0.992 221 G CA 0.070 45.214 45.100 0.073 0.000 0.632 221 G HN 0.939 nan 8.290 nan 0.000 0.511 222 N N -0.805 117.903 118.700 0.015 0.000 2.531 222 N HA 0.602 5.342 4.740 0.000 0.000 0.290 222 N C 0.730 176.255 175.510 0.025 0.000 1.257 222 N CA -0.476 52.585 53.050 0.019 0.000 0.863 222 N CB 0.462 38.955 38.487 0.010 0.000 1.320 222 N HN -0.138 nan 8.380 nan 0.000 0.538 223 N N -0.973 117.760 118.700 0.055 0.000 2.396 223 N HA -0.016 4.724 4.740 0.000 0.000 0.180 223 N C -0.142 175.358 175.510 -0.017 0.000 1.028 223 N CA 0.763 53.822 53.050 0.016 0.000 0.893 223 N CB -0.234 38.267 38.487 0.025 0.000 0.967 223 N HN 0.640 nan 8.380 nan 0.000 0.440 224 W N 0.636 121.886 121.300 -0.082 0.000 3.278 224 W HA 0.450 5.110 4.660 0.000 0.000 0.308 224 W C 1.868 178.382 176.519 -0.007 0.000 1.253 224 W CA -0.358 56.958 57.345 -0.048 0.000 1.759 224 W CB -0.212 29.253 29.460 0.009 0.000 1.093 224 W HN -0.020 nan 8.180 nan 0.000 0.648 225 A N 0.402 123.274 122.820 0.086 0.000 1.908 225 A HA -0.284 4.036 4.320 0.000 0.000 0.218 225 A C 1.863 179.419 177.584 -0.048 0.000 1.181 225 A CA 2.240 54.260 52.037 -0.029 0.000 0.627 225 A CB -0.586 18.339 19.000 -0.125 0.000 0.818 225 A HN 0.271 nan 8.150 nan 0.000 0.445 226 E N -0.354 119.799 120.200 -0.079 0.000 2.110 226 E HA -0.126 4.224 4.350 0.000 0.000 0.193 226 E C 1.940 178.499 176.600 -0.069 0.000 0.988 226 E CA 2.021 58.364 56.400 -0.094 0.000 0.804 226 E CB -0.611 29.020 29.700 -0.115 0.000 0.745 226 E HN 0.501 nan 8.360 nan 0.000 0.458 227 T N -0.357 114.148 114.554 -0.082 0.000 2.708 227 T HA -0.151 4.199 4.350 0.000 0.000 0.266 227 T C 1.298 175.927 174.700 -0.118 0.000 1.037 227 T CA 1.513 63.538 62.100 -0.125 0.000 1.146 227 T CB -0.562 68.193 68.868 -0.188 0.000 0.865 227 T HN 0.259 nan 8.240 nan 0.000 0.435 228 Y N 1.477 121.784 120.300 0.010 0.000 2.165 228 Y HA -0.101 4.450 4.550 0.000 0.000 0.286 228 Y C 2.700 178.777 175.900 0.294 0.000 1.155 228 Y CA 1.219 59.340 58.100 0.035 0.000 1.164 228 Y CB -0.139 38.163 38.460 -0.263 0.000 0.978 228 Y HN 0.069 nan 8.280 nan 0.000 0.513 229 R N -0.281 120.413 120.500 0.323 0.000 2.075 229 R HA -0.138 4.202 4.340 0.000 0.000 0.232 229 R C 1.778 178.232 176.300 0.257 0.000 1.126 229 R CA 1.331 57.632 56.100 0.335 0.000 0.963 229 R CB -0.311 29.989 30.300 -0.000 0.000 0.858 229 R HN 0.352 nan 8.270 nan 0.000 0.435 230 N N 0.627 119.383 118.700 0.093 0.000 2.244 230 N HA -0.154 4.586 4.740 0.000 0.000 0.183 230 N C 1.661 177.173 175.510 0.004 0.000 1.016 230 N CA 0.912 53.987 53.050 0.042 0.000 0.866 230 N CB -0.183 38.283 38.487 -0.035 0.000 0.980 230 N HN 0.245 nan 8.380 nan 0.000 0.430 231 R N -0.569 119.875 120.500 -0.093 0.000 2.062 231 R HA 0.036 4.376 4.340 0.000 0.000 0.229 231 R C 0.962 177.136 176.300 -0.210 0.000 1.128 231 R CA 1.236 57.129 56.100 -0.344 0.000 0.960 231 R CB 0.018 29.855 30.300 -0.772 0.000 0.855 231 R HN 0.207 nan 8.270 nan 0.000 0.432 232 F N -2.740 117.410 119.950 0.333 0.000 2.834 232 F HA 0.176 4.704 4.527 0.000 0.000 0.332 232 F C 0.500 176.480 175.800 0.300 0.000 1.056 232 F CA -0.968 57.264 58.000 0.386 0.000 1.178 232 F CB 0.487 39.766 39.000 0.464 0.000 1.037 232 F HN 0.068 nan 8.300 nan 0.000 0.580 233 W N 5.017 126.499 121.300 0.303 0.000 1.864 233 W HA 0.343 5.003 4.660 0.000 0.000 0.425 233 W C -0.857 175.906 176.519 0.407 0.000 0.791 233 W CA -0.088 57.409 57.345 0.254 0.000 1.650 233 W CB -0.223 29.318 29.460 0.135 0.000 1.791 233 W HN -0.069 nan 8.180 nan 0.000 0.266 234 K N 2.137 122.807 120.400 0.450 0.000 2.371 234 K HA 0.144 4.464 4.320 0.000 0.000 0.251 234 K C 0.844 177.611 176.600 0.279 0.000 0.934 234 K CA -0.650 55.866 56.287 0.383 0.000 0.798 234 K CB 2.868 35.505 32.500 0.229 0.000 1.204 234 K HN 0.112 nan 8.250 nan 0.000 0.427 235 E N 0.921 121.079 120.200 -0.070 0.000 2.070 235 E HA -0.256 4.094 4.350 0.000 0.000 0.197 235 E C 0.991 177.552 176.600 -0.065 0.000 1.004 235 E CA 1.784 57.951 56.400 -0.387 0.000 0.805 235 E CB -0.006 29.273 29.700 -0.702 0.000 0.744 235 E HN 0.542 nan 8.360 nan 0.000 0.451 236 H N -1.970 117.112 119.070 0.019 0.000 2.456 236 H HA -0.109 4.447 4.556 0.000 0.000 0.296 236 H C 2.047 177.409 175.328 0.058 0.000 1.079 236 H CA 1.246 57.314 56.048 0.033 0.000 1.322 236 H CB -0.037 29.745 29.762 0.033 0.000 1.388 236 H HN 0.316 nan 8.280 nan 0.000 0.538 237 H N -0.546 118.548 119.070 0.040 0.000 2.357 237 H HA -0.128 4.428 4.556 0.000 0.000 0.301 237 H C 1.507 176.688 175.328 -0.245 0.000 1.082 237 H CA 0.979 56.958 56.048 -0.115 0.000 1.342 237 H CB 0.122 29.764 29.762 -0.200 0.000 1.389 237 H HN 0.236 nan 8.280 nan 0.000 0.511 238 F N 1.238 121.181 119.950 -0.011 0.000 2.134 238 F HA -0.162 4.366 4.527 0.000 0.000 0.299 238 F C 2.467 178.247 175.800 -0.033 0.000 1.097 238 F CA 1.420 59.359 58.000 -0.101 0.000 1.264 238 F CB -0.251 38.662 39.000 -0.145 0.000 1.001 238 F HN 0.243 nan 8.300 nan 0.000 0.479 239 E N 0.225 120.522 120.200 0.162 0.000 2.058 239 E HA -0.246 4.104 4.350 0.000 0.000 0.194 239 E C 2.407 179.047 176.600 0.067 0.000 0.997 239 E CA 1.168 57.629 56.400 0.102 0.000 0.801 239 E CB -0.405 29.361 29.700 0.111 0.000 0.746 239 E HN 0.396 nan 8.360 nan 0.000 0.450 240 A N 0.968 123.834 122.820 0.077 0.000 1.902 240 A HA -0.188 4.132 4.320 0.000 0.000 0.217 240 A C 2.186 179.783 177.584 0.021 0.000 1.181 240 A CA 1.207 53.276 52.037 0.053 0.000 0.623 240 A CB -0.584 18.469 19.000 0.088 0.000 0.818 240 A HN 0.158 nan 8.150 nan 0.000 0.443 241 I N -0.337 120.243 120.570 0.018 0.000 2.252 241 I HA -0.258 3.912 4.170 0.000 0.000 0.245 241 I C 2.937 179.036 176.117 -0.031 0.000 1.102 241 I CA 0.974 62.257 61.300 -0.028 0.000 1.385 241 I CB -0.263 37.684 38.000 -0.089 0.000 1.064 241 I HN 0.353 nan 8.210 nan 0.000 0.414 242 A N 0.706 123.528 122.820 0.003 0.000 1.933 242 A HA -0.190 4.130 4.320 0.000 0.000 0.218 242 A C 2.361 179.930 177.584 -0.025 0.000 1.175 242 A CA 1.233 53.272 52.037 0.003 0.000 0.628 242 A CB -0.750 18.269 19.000 0.031 0.000 0.814 242 A HN 0.417 nan 8.150 nan 0.000 0.444 243 L N 0.184 121.388 121.223 -0.033 0.000 2.042 243 L HA -0.143 4.197 4.340 0.000 0.000 0.210 243 L C 2.423 179.229 176.870 -0.107 0.000 1.076 243 L CA 2.127 56.934 54.840 -0.055 0.000 0.749 243 L CB -0.672 41.360 42.059 -0.045 0.000 0.893 243 L HN 0.295 nan 8.230 nan 0.000 0.432 244 V N 0.226 120.039 119.914 -0.168 0.000 2.358 244 V HA -0.222 3.898 4.120 0.000 0.000 0.246 244 V C 2.512 178.495 176.094 -0.185 0.000 1.047 244 V CA 1.578 63.697 62.300 -0.303 0.000 1.035 244 V CB -0.541 30.923 31.823 -0.598 0.000 0.658 244 V HN 0.459 nan 8.190 nan 0.000 0.452 245 E N 0.427 120.562 120.200 -0.108 0.000 2.153 245 E HA -0.292 4.058 4.350 0.000 0.000 0.194 245 E C 2.185 178.766 176.600 -0.031 0.000 0.988 245 E CA 1.349 57.719 56.400 -0.050 0.000 0.811 245 E CB -0.165 29.523 29.700 -0.022 0.000 0.746 245 E HN 0.580 nan 8.360 nan 0.000 0.466 246 K N 1.018 121.394 120.400 -0.040 0.000 2.097 246 K HA -0.071 4.249 4.320 0.000 0.000 0.205 246 K C 2.146 178.725 176.600 -0.035 0.000 1.050 246 K CA 1.027 57.297 56.287 -0.029 0.000 0.938 246 K CB -0.046 32.437 32.500 -0.029 0.000 0.718 246 K HN 0.060 nan 8.250 nan 0.000 0.442 247 A N 1.060 123.843 122.820 -0.061 0.000 1.969 247 A HA -0.071 4.250 4.320 0.000 0.000 0.218 247 A C 2.032 179.593 177.584 -0.038 0.000 1.169 247 A CA 1.034 53.030 52.037 -0.068 0.000 0.635 247 A CB -0.462 18.474 19.000 -0.106 0.000 0.810 247 A HN 0.299 nan 8.150 nan 0.000 0.445 248 L N -1.220 120.008 121.223 0.009 0.000 2.027 248 L HA -0.211 4.130 4.340 0.000 0.000 0.206 248 L C 2.840 179.802 176.870 0.153 0.000 1.074 248 L CA 1.676 56.604 54.840 0.148 0.000 0.745 248 L CB -0.449 41.686 42.059 0.126 0.000 0.898 248 L HN 0.437 nan 8.230 nan 0.000 0.433 249 Q N -0.120 119.721 119.800 0.068 0.000 2.084 249 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 249 Q C 2.084 178.099 176.000 0.025 0.000 0.978 249 Q CA 2.448 58.283 55.803 0.053 0.000 0.844 249 Q CB -0.367 28.386 28.738 0.025 0.000 0.898 249 Q HN 0.353 nan 8.270 nan 0.000 0.426 250 T N -0.469 114.080 114.554 -0.008 0.000 2.746 250 T HA -0.107 4.243 4.350 0.000 0.000 0.267 250 T C 1.677 176.334 174.700 -0.071 0.000 1.039 250 T CA 1.768 63.847 62.100 -0.035 0.000 1.142 250 T CB -0.490 68.351 68.868 -0.045 0.000 0.866 250 T HN 0.381 nan 8.240 nan 0.000 0.444 251 T N 0.278 114.753 114.554 -0.132 0.000 2.896 251 T HA 0.027 4.377 4.350 0.000 0.000 0.263 251 T C 1.207 175.696 174.700 -0.350 0.000 1.050 251 T CA 0.957 62.869 62.100 -0.312 0.000 1.140 251 T CB -0.178 68.371 68.868 -0.531 0.000 0.877 251 T HN 0.446 nan 8.240 nan 0.000 0.457 252 Y N 0.116 120.415 120.300 -0.002 0.000 2.430 252 Y HA 0.422 4.973 4.550 0.000 0.000 0.254 252 Y C 1.868 177.769 175.900 0.002 0.000 1.088 252 Y CA -0.245 57.857 58.100 0.003 0.000 1.267 252 Y CB -0.068 38.396 38.460 0.007 0.000 1.204 252 Y HN 0.338 nan 8.280 nan 0.000 0.515 253 G N 0.551 109.432 108.800 0.135 0.000 2.591 253 G HA2 -0.456 3.504 3.960 0.000 0.000 0.298 253 G HA3 -0.456 3.504 3.960 0.000 0.000 0.298 253 G C 1.309 176.257 174.900 0.080 0.000 1.195 253 G CA 0.960 46.108 45.100 0.081 0.000 0.989 253 G HN 0.243 nan 8.290 nan 0.000 0.551 254 T N 1.021 115.610 114.554 0.058 0.000 2.915 254 T HA -0.059 4.291 4.350 0.000 0.000 0.269 254 T C 1.799 176.522 174.700 0.038 0.000 1.071 254 T CA 1.905 64.030 62.100 0.041 0.000 1.132 254 T CB -0.439 68.447 68.868 0.029 0.000 0.878 254 T HN 0.454 nan 8.240 nan 0.000 0.479 255 N N 1.616 120.351 118.700 0.058 0.000 2.362 255 N HA 0.222 4.963 4.740 0.000 0.000 0.204 255 N C 0.135 175.636 175.510 -0.015 0.000 1.166 255 N CA 0.000 53.069 53.050 0.031 0.000 0.831 255 N CB 0.023 38.545 38.487 0.059 0.000 1.008 255 N HN 0.411 nan 8.380 nan 0.000 0.472 256 A N 2.211 125.049 122.820 0.030 0.000 2.477 256 A HA 0.317 4.637 4.320 0.000 0.000 0.246 256 A C -1.809 175.712 177.584 -0.105 0.000 1.078 256 A CA -0.827 51.209 52.037 -0.002 0.000 0.770 256 A CB -0.050 19.006 19.000 0.093 0.000 1.011 256 A HN 0.030 nan 8.150 nan 0.000 0.494 257 P HA 0.190 nan 4.420 nan 0.000 0.272 257 P C -0.278 176.997 177.300 -0.041 0.000 1.230 257 P CA -0.259 62.759 63.100 -0.137 0.000 0.788 257 P CB 0.451 32.053 31.700 -0.163 0.000 0.949 258 R N 0.942 121.433 120.500 -0.015 0.000 2.694 258 R HA 0.112 4.453 4.340 0.000 0.000 0.268 258 R C 1.359 177.684 176.300 0.043 0.000 1.061 258 R CA -0.599 55.509 56.100 0.013 0.000 1.133 258 R CB -0.013 30.295 30.300 0.013 0.000 1.020 258 R HN 0.402 nan 8.270 nan 0.000 0.475 259 M N 1.936 121.565 119.600 0.049 0.000 2.108 259 M HA -0.168 4.312 4.480 0.000 0.000 0.261 259 M C 1.694 178.061 176.300 0.111 0.000 1.066 259 M CA 2.061 57.408 55.300 0.080 0.000 1.107 259 M CB -0.663 31.963 32.600 0.044 0.000 1.356 259 M HN 0.704 nan 8.290 nan 0.000 0.406 260 T N -0.661 113.938 114.554 0.075 0.000 2.665 260 T HA -0.182 4.168 4.350 0.000 0.000 0.268 260 T C 1.993 176.755 174.700 0.103 0.000 1.035 260 T CA 2.097 64.245 62.100 0.080 0.000 1.151 260 T CB -0.646 68.254 68.868 0.054 0.000 0.862 260 T HN 0.594 nan 8.240 nan 0.000 0.438 261 S N 0.803 116.557 115.700 0.090 0.000 2.387 261 S HA 0.023 4.493 4.470 0.000 0.000 0.226 261 S C 2.397 177.087 174.600 0.150 0.000 1.026 261 S CA 1.187 59.444 58.200 0.094 0.000 0.972 261 S CB -0.513 62.713 63.200 0.044 0.000 0.814 261 S HN 0.499 nan 8.310 nan 0.000 0.477 262 A N 1.685 124.617 122.820 0.188 0.000 1.883 262 A HA 0.146 4.466 4.320 0.000 0.000 0.217 262 A C 2.534 180.347 177.584 0.383 0.000 1.186 262 A CA 2.020 54.255 52.037 0.330 0.000 0.624 262 A CB -1.558 17.672 19.000 0.383 0.000 0.822 262 A HN 0.853 nan 8.150 nan 0.000 0.444 263 A N -0.540 122.464 122.820 0.307 0.000 1.933 263 A HA -0.031 4.289 4.320 0.000 0.000 0.218 263 A C 2.200 179.851 177.584 0.112 0.000 1.175 263 A CA 1.517 53.621 52.037 0.112 0.000 0.628 263 A CB -0.554 18.508 19.000 0.102 0.000 0.814 263 A HN 0.481 nan 8.150 nan 0.000 0.444 264 L N -1.335 119.995 121.223 0.178 0.000 2.027 264 L HA -0.151 4.190 4.340 0.000 0.000 0.206 264 L C 2.858 179.938 176.870 0.351 0.000 1.074 264 L CA 1.382 56.367 54.840 0.242 0.000 0.745 264 L CB -0.429 41.770 42.059 0.233 0.000 0.898 264 L HN 0.336 nan 8.230 nan 0.000 0.433 265 R N -1.180 119.519 120.500 0.331 0.000 2.120 265 R HA -0.231 4.109 4.340 0.000 0.000 0.234 265 R C 2.020 178.573 176.300 0.422 0.000 1.123 265 R CA 1.751 58.099 56.100 0.413 0.000 0.975 265 R CB -0.466 30.035 30.300 0.336 0.000 0.866 265 R HN 0.387 nan 8.270 nan 0.000 0.446 266 W N 1.158 122.544 121.300 0.142 0.000 2.318 266 W HA -0.253 4.407 4.660 0.000 0.000 0.313 266 W C 1.854 178.334 176.519 -0.064 0.000 1.221 266 W CA 1.465 58.816 57.345 0.009 0.000 1.266 266 W CB -0.038 29.102 29.460 -0.534 0.000 1.150 266 W HN -0.037 nan 8.180 nan 0.000 0.496 267 M N -0.846 118.790 119.600 0.059 0.000 2.065 267 M HA -0.238 4.242 4.480 0.000 0.000 0.259 267 M C 1.883 177.947 176.300 -0.394 0.000 1.069 267 M CA 1.773 56.940 55.300 -0.221 0.000 1.110 267 M CB -2.030 30.437 32.600 -0.222 0.000 1.328 267 M HN 0.142 nan 8.290 nan 0.000 0.405 268 Y N -1.150 119.015 120.300 -0.225 0.000 2.395 268 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 268 Y C 2.394 177.914 175.900 -0.633 0.000 1.123 268 Y CA 1.091 58.953 58.100 -0.396 0.000 1.227 268 Y CB -0.145 38.063 38.460 -0.420 0.000 1.012 268 Y HN 0.389 nan 8.280 nan 0.000 0.552 269 H N -3.462 115.450 119.070 -0.264 0.000 3.017 269 H HA 0.223 4.779 4.556 0.000 0.000 0.255 269 H C 0.573 175.396 175.328 -0.840 0.000 0.990 269 H CA 0.563 56.283 56.048 -0.547 0.000 1.205 269 H CB 0.701 30.058 29.762 -0.676 0.000 1.460 269 H HN 0.402 nan 8.280 nan 0.000 0.478 270 H N 0.193 119.006 119.070 -0.429 0.000 3.078 270 H HA 0.190 4.746 4.556 0.000 0.000 0.263 270 H C 0.960 175.639 175.328 -1.081 0.000 1.177 270 H CA 0.167 55.828 56.048 -0.646 0.000 1.128 270 H CB 1.149 30.533 29.762 -0.629 0.000 1.623 270 H HN 0.156 nan 8.280 nan 0.000 0.592 271 S N -0.119 114.932 115.700 -1.083 0.000 2.719 271 S HA 0.176 4.646 4.470 0.000 0.000 0.285 271 S C 0.993 175.389 174.600 -0.340 0.000 1.137 271 S CA -0.637 56.936 58.200 -1.046 0.000 1.012 271 S CB 1.898 64.460 63.200 -1.062 0.000 1.134 271 S HN 0.178 nan 8.310 nan 0.000 0.544 272 Q N -0.308 119.457 119.800 -0.058 0.000 2.403 272 Q HA 0.311 4.651 4.340 0.000 0.000 0.203 272 Q C -0.374 175.594 176.000 -0.053 0.000 0.932 272 Q CA -0.105 55.669 55.803 -0.049 0.000 0.945 272 Q CB -0.253 28.446 28.738 -0.065 0.000 1.045 272 Q HN 0.539 nan 8.270 nan 0.000 0.511 273 L N 1.758 122.976 121.223 -0.008 0.000 2.453 273 L HA 0.014 4.354 4.340 0.000 0.000 0.272 273 L C 0.192 177.037 176.870 -0.043 0.000 1.182 273 L CA 0.624 55.465 54.840 0.002 0.000 0.858 273 L CB 0.340 42.403 42.059 0.007 0.000 1.120 273 L HN 0.074 nan 8.230 nan 0.000 0.474 274 Q N 1.966 121.763 119.800 -0.004 0.000 2.363 274 Q HA 0.197 4.537 4.340 0.000 0.000 0.265 274 Q C 0.978 176.989 176.000 0.018 0.000 1.032 274 Q CA -0.276 55.523 55.803 -0.007 0.000 0.746 274 Q CB 1.892 30.629 28.738 -0.001 0.000 1.237 274 Q HN 0.882 nan 8.270 nan 0.000 0.475 275 G N 1.467 110.269 108.800 0.003 0.000 2.469 275 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 275 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 275 G C 1.379 176.299 174.900 0.034 0.000 1.136 275 G CA 1.703 46.816 45.100 0.021 0.000 0.759 275 G HN 0.670 nan 8.290 nan 0.000 0.562 276 T N -1.085 113.483 114.554 0.023 0.000 2.962 276 T HA 0.004 4.355 4.350 0.000 0.000 0.270 276 T C 2.142 176.865 174.700 0.038 0.000 1.088 276 T CA 0.735 62.851 62.100 0.027 0.000 1.127 276 T CB -0.145 68.732 68.868 0.016 0.000 0.883 276 T HN 0.321 nan 8.240 nan 0.000 0.493 277 R N 0.829 121.358 120.500 0.047 0.000 2.297 277 R HA 0.291 4.631 4.340 0.000 0.000 0.197 277 R C 1.846 178.205 176.300 0.098 0.000 0.943 277 R CA 0.464 56.603 56.100 0.064 0.000 1.038 277 R CB -0.052 30.287 30.300 0.064 0.000 0.957 277 R HN 0.593 nan 8.270 nan 0.000 0.484 278 G N 1.789 110.652 108.800 0.104 0.000 2.157 278 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 278 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 278 G C -0.369 174.664 174.900 0.220 0.000 0.979 278 G CA 0.008 45.199 45.100 0.151 0.000 0.650 278 G HN 0.275 nan 8.290 nan 0.000 0.529 279 D N 0.817 121.329 120.400 0.186 0.000 2.423 279 D HA 0.592 5.232 4.640 0.000 0.000 0.238 279 D C 0.669 177.028 176.300 0.099 0.000 1.142 279 D CA 1.412 55.550 54.000 0.230 0.000 0.884 279 D CB 1.276 42.190 40.800 0.190 0.000 1.199 279 D HN 1.028 nan 8.370 nan 0.000 0.438 280 A N 0.974 123.819 122.820 0.041 0.000 2.566 280 A HA 0.611 4.931 4.320 0.000 0.000 0.292 280 A C -1.205 176.277 177.584 -0.169 0.000 1.112 280 A CA -0.707 51.202 52.037 -0.212 0.000 0.707 280 A CB 1.447 20.059 19.000 -0.647 0.000 1.302 280 A HN 0.280 nan 8.150 nan 0.000 0.409 281 V N 1.572 121.349 119.914 -0.228 0.000 2.398 281 V HA 0.369 4.489 4.120 0.000 0.000 0.286 281 V C -0.382 175.645 176.094 -0.111 0.000 1.026 281 V CA -0.171 62.019 62.300 -0.184 0.000 0.868 281 V CB 1.277 32.876 31.823 -0.373 0.000 0.982 281 V HN 0.626 nan 8.190 nan 0.000 0.443 282 I N 6.046 126.590 120.570 -0.044 0.000 2.291 282 I HA 0.302 4.473 4.170 0.000 0.000 0.290 282 I C -0.006 176.114 176.117 0.005 0.000 1.050 282 I CA -0.151 61.135 61.300 -0.024 0.000 1.245 282 I CB 0.555 38.567 38.000 0.020 0.000 1.405 282 I HN 0.369 nan 8.210 nan 0.000 0.478 283 L N 5.492 126.711 121.223 -0.007 0.000 2.439 283 L HA 0.463 4.803 4.340 0.000 0.000 0.269 283 L C 0.911 177.768 176.870 -0.021 0.000 1.179 283 L CA -0.120 54.729 54.840 0.015 0.000 0.828 283 L CB 0.556 42.638 42.059 0.038 0.000 1.106 283 L HN 0.664 nan 8.230 nan 0.000 0.467 284 G N 3.516 112.314 108.800 -0.003 0.000 2.453 284 G HA2 0.797 4.757 3.960 0.000 0.000 0.323 284 G HA3 0.797 4.757 3.960 0.000 0.000 0.323 284 G C -0.865 174.021 174.900 -0.024 0.000 1.198 284 G CA -0.496 44.585 45.100 -0.032 0.000 0.959 284 G HN 0.441 nan 8.290 nan 0.000 0.482 285 M N -0.083 119.488 119.600 -0.048 0.000 2.643 285 M HA 0.470 4.950 4.480 0.000 0.000 0.276 285 M C -0.474 175.796 176.300 -0.050 0.000 1.200 285 M CA -0.830 54.452 55.300 -0.031 0.000 0.863 285 M CB 1.051 33.640 32.600 -0.018 0.000 1.711 285 M HN 0.777 nan 8.290 nan 0.000 0.492 286 S N -0.353 115.328 115.700 -0.032 0.000 2.603 286 S HA 0.484 4.954 4.470 0.000 0.000 0.232 286 S C 0.118 174.706 174.600 -0.020 0.000 1.016 286 S CA 0.452 58.631 58.200 -0.036 0.000 0.976 286 S CB -0.307 62.876 63.200 -0.029 0.000 0.921 286 S HN 1.331 nan 8.310 nan 0.000 0.516 287 S N 0.118 115.812 115.700 -0.011 0.000 2.596 287 S HA 0.593 5.063 4.470 0.000 0.000 0.270 287 S C 0.217 174.819 174.600 0.003 0.000 1.155 287 S CA -0.702 57.496 58.200 -0.003 0.000 0.827 287 S CB 0.983 64.184 63.200 0.003 0.000 1.130 287 S HN 0.176 nan 8.310 nan 0.000 0.467 288 L N 1.405 122.633 121.223 0.008 0.000 2.046 288 L HA 0.077 4.417 4.340 0.000 0.000 0.208 288 L C 2.444 179.327 176.870 0.021 0.000 1.077 288 L CA 2.417 57.267 54.840 0.017 0.000 0.747 288 L CB -0.940 41.130 42.059 0.018 0.000 0.896 288 L HN 1.011 nan 8.230 nan 0.000 0.432 289 E N -0.961 119.249 120.200 0.016 0.000 2.058 289 E HA -0.287 4.064 4.350 0.000 0.000 0.194 289 E C 2.113 178.724 176.600 0.018 0.000 0.997 289 E CA 1.641 58.050 56.400 0.016 0.000 0.801 289 E CB -0.101 29.605 29.700 0.011 0.000 0.746 289 E HN 0.695 nan 8.360 nan 0.000 0.450 290 Q N 0.089 119.899 119.800 0.016 0.000 2.084 290 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 290 Q C 2.385 178.402 176.000 0.028 0.000 0.978 290 Q CA 1.328 57.143 55.803 0.020 0.000 0.844 290 Q CB -0.182 28.565 28.738 0.015 0.000 0.898 290 Q HN 0.262 nan 8.270 nan 0.000 0.426 291 L N 1.250 122.491 121.223 0.029 0.000 2.083 291 L HA -0.169 4.171 4.340 0.000 0.000 0.209 291 L C 1.914 178.819 176.870 0.058 0.000 1.083 291 L CA 1.779 56.645 54.840 0.043 0.000 0.752 291 L CB -0.282 41.802 42.059 0.043 0.000 0.899 291 L HN 0.138 nan 8.230 nan 0.000 0.433 292 E N -0.675 119.554 120.200 0.048 0.000 2.077 292 E HA -0.306 4.044 4.350 0.000 0.000 0.193 292 E C 2.024 178.647 176.600 0.038 0.000 0.989 292 E CA 1.393 57.821 56.400 0.046 0.000 0.800 292 E CB -0.270 29.451 29.700 0.035 0.000 0.746 292 E HN 0.694 nan 8.360 nan 0.000 0.452 293 Q N 0.996 120.815 119.800 0.032 0.000 2.061 293 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 293 Q C 1.740 177.761 176.000 0.036 0.000 0.984 293 Q CA 1.625 57.445 55.803 0.028 0.000 0.846 293 Q CB 0.023 28.775 28.738 0.023 0.000 0.902 293 Q HN 0.134 nan 8.270 nan 0.000 0.421 294 N N 0.446 119.174 118.700 0.047 0.000 2.142 294 N HA -0.105 4.635 4.740 0.000 0.000 0.186 294 N C 1.844 177.389 175.510 0.059 0.000 1.023 294 N CA 0.968 54.054 53.050 0.061 0.000 0.852 294 N CB -0.341 38.187 38.487 0.068 0.000 0.998 294 N HN 0.247 nan 8.380 nan 0.000 0.424 295 L N 0.453 121.717 121.223 0.067 0.000 2.042 295 L HA -0.159 4.182 4.340 0.000 0.000 0.210 295 L C 2.316 179.201 176.870 0.025 0.000 1.076 295 L CA 1.309 56.191 54.840 0.071 0.000 0.749 295 L CB -0.513 41.611 42.059 0.107 0.000 0.893 295 L HN 0.151 nan 8.230 nan 0.000 0.432 296 A N -0.124 122.708 122.820 0.019 0.000 1.902 296 A HA -0.175 4.145 4.320 0.000 0.000 0.217 296 A C 2.514 180.090 177.584 -0.014 0.000 1.181 296 A CA 1.701 53.738 52.037 0.000 0.000 0.623 296 A CB -0.734 18.268 19.000 0.005 0.000 0.818 296 A HN 0.411 nan 8.150 nan 0.000 0.443 297 A N -0.246 122.574 122.820 -0.002 0.000 1.972 297 A HA -0.112 4.208 4.320 0.000 0.000 0.219 297 A C 2.400 179.951 177.584 -0.055 0.000 1.169 297 A CA 2.454 54.493 52.037 0.004 0.000 0.635 297 A CB -1.414 17.614 19.000 0.046 0.000 0.810 297 A HN 0.849 nan 8.150 nan 0.000 0.446 298 T N -2.254 112.208 114.554 -0.154 0.000 2.929 298 T HA -0.094 4.256 4.350 0.000 0.000 0.271 298 T C 1.313 175.762 174.700 -0.419 0.000 1.085 298 T CA 1.696 63.475 62.100 -0.535 0.000 1.125 298 T CB -0.274 68.248 68.868 -0.577 0.000 0.874 298 T HN 0.628 nan 8.240 nan 0.000 0.494 299 E N 0.481 120.580 120.200 -0.168 0.000 2.472 299 E HA 0.165 4.515 4.350 0.000 0.000 0.196 299 E C 0.490 177.075 176.600 -0.025 0.000 1.033 299 E CA -0.213 56.133 56.400 -0.091 0.000 0.886 299 E CB 0.353 30.018 29.700 -0.059 0.000 0.944 299 E HN 0.701 nan 8.360 nan 0.000 0.492 300 E N 0.351 120.546 120.200 -0.008 0.000 2.410 300 E HA 0.211 4.561 4.350 0.000 0.000 0.255 300 E C 0.457 177.091 176.600 0.058 0.000 1.194 300 E CA -0.203 56.204 56.400 0.012 0.000 0.955 300 E CB 0.683 30.385 29.700 0.004 0.000 0.988 300 E HN 0.109 nan 8.360 nan 0.000 0.461 301 G N 0.893 109.653 108.800 -0.067 0.000 2.531 301 G HA2 0.345 4.306 3.960 0.000 0.000 0.281 301 G HA3 0.345 4.306 3.960 0.000 0.000 0.281 301 G C -2.449 172.049 174.900 -0.670 0.000 1.382 301 G CA -1.060 43.860 45.100 -0.299 0.000 1.045 301 G HN 0.283 nan 8.290 nan 0.000 0.533 302 P HA 0.214 nan 4.420 nan 0.000 0.271 302 P C -0.297 177.050 177.300 0.079 0.000 1.233 302 P CA -0.183 62.687 63.100 -0.383 0.000 0.789 302 P CB 0.560 32.166 31.700 -0.156 0.000 0.951 303 L N 0.870 122.340 121.223 0.412 0.000 2.416 303 L HA 0.263 4.604 4.340 0.000 0.000 0.262 303 L C 1.107 178.096 176.870 0.198 0.000 1.093 303 L CA -0.825 54.197 54.840 0.303 0.000 0.801 303 L CB 0.238 42.469 42.059 0.287 0.000 1.191 303 L HN 0.283 nan 8.230 nan 0.000 0.459 304 E N 1.445 121.759 120.200 0.191 0.000 2.398 304 E HA 0.032 4.383 4.350 0.000 0.000 0.263 304 E C -1.695 174.905 176.600 0.000 0.000 1.046 304 E CA -1.413 55.012 56.400 0.041 0.000 0.908 304 E CB 0.578 30.201 29.700 -0.129 0.000 0.963 304 E HN 0.325 nan 8.360 nan 0.000 0.431 305 P HA -0.217 nan 4.420 nan 0.000 0.217 305 P C 1.036 178.330 177.300 -0.011 0.000 1.151 305 P CA 2.152 65.251 63.100 -0.002 0.000 0.849 305 P CB 0.195 31.899 31.700 0.006 0.000 0.787 306 A N -1.006 121.791 122.820 -0.039 0.000 1.972 306 A HA -0.154 4.166 4.320 0.000 0.000 0.219 306 A C 2.286 179.845 177.584 -0.042 0.000 1.169 306 A CA 1.777 53.785 52.037 -0.048 0.000 0.635 306 A CB -1.535 17.412 19.000 -0.088 0.000 0.810 306 A HN 0.075 nan 8.150 nan 0.000 0.446 307 V N -0.704 119.190 119.914 -0.032 0.000 2.535 307 V HA -0.141 3.979 4.120 0.000 0.000 0.246 307 V C 2.535 178.677 176.094 0.080 0.000 1.045 307 V CA 1.487 63.782 62.300 -0.009 0.000 1.058 307 V CB -0.343 31.528 31.823 0.079 0.000 0.689 307 V HN 0.357 nan 8.190 nan 0.000 0.461 308 V N 0.522 120.490 119.914 0.090 0.000 2.287 308 V HA -0.306 3.814 4.120 0.000 0.000 0.248 308 V C 2.575 178.789 176.094 0.200 0.000 1.053 308 V CA 2.461 64.849 62.300 0.147 0.000 1.027 308 V CB -0.656 31.119 31.823 -0.080 0.000 0.646 308 V HN 0.654 nan 8.190 nan 0.000 0.447 309 E N 1.001 121.261 120.200 0.101 0.000 2.077 309 E HA -0.193 4.157 4.350 0.000 0.000 0.193 309 E C 2.098 178.745 176.600 0.079 0.000 0.989 309 E CA 1.798 58.252 56.400 0.090 0.000 0.800 309 E CB -0.573 29.153 29.700 0.044 0.000 0.746 309 E HN 0.501 nan 8.360 nan 0.000 0.452 310 A N -0.311 122.518 122.820 0.015 0.000 1.940 310 A HA -0.136 4.185 4.320 0.000 0.000 0.219 310 A C 2.085 179.645 177.584 -0.040 0.000 1.176 310 A CA 1.482 53.485 52.037 -0.056 0.000 0.631 310 A CB -0.973 17.929 19.000 -0.163 0.000 0.814 310 A HN 0.376 nan 8.150 nan 0.000 0.446 311 F N 0.698 120.657 119.950 0.015 0.000 2.216 311 F HA -0.136 4.391 4.527 0.000 0.000 0.300 311 F C 2.049 177.854 175.800 0.008 0.000 1.085 311 F CA 1.537 59.505 58.000 -0.053 0.000 1.326 311 F CB -0.303 38.605 39.000 -0.153 0.000 1.027 311 F HN 0.239 nan 8.300 nan 0.000 0.497 312 D N -0.382 120.185 120.400 0.277 0.000 2.117 312 D HA -0.153 4.487 4.640 0.000 0.000 0.198 312 D C 2.206 178.631 176.300 0.208 0.000 0.982 312 D CA 1.056 55.220 54.000 0.273 0.000 0.828 312 D CB -0.491 40.454 40.800 0.241 0.000 0.967 312 D HN 0.350 nan 8.370 nan 0.000 0.464 313 Q N 0.445 120.318 119.800 0.121 0.000 2.135 313 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 313 Q C 2.190 178.215 176.000 0.042 0.000 0.981 313 Q CA 1.480 57.316 55.803 0.056 0.000 0.856 313 Q CB -0.105 28.645 28.738 0.020 0.000 0.902 313 Q HN 0.216 nan 8.270 nan 0.000 0.425 314 A N 1.083 123.946 122.820 0.071 0.000 1.858 314 A HA -0.212 4.108 4.320 0.000 0.000 0.216 314 A C 1.784 179.426 177.584 0.098 0.000 1.190 314 A CA 1.251 53.328 52.037 0.068 0.000 0.617 314 A CB -1.305 17.746 19.000 0.086 0.000 0.827 314 A HN 0.763 nan 8.150 nan 0.000 0.443 315 W N 1.159 122.437 121.300 -0.036 0.000 2.338 315 W HA -0.225 4.435 4.660 0.000 0.000 0.304 315 W C 1.458 177.961 176.519 -0.027 0.000 1.212 315 W CA 1.767 59.078 57.345 -0.057 0.000 1.264 315 W CB -0.378 29.054 29.460 -0.047 0.000 1.142 315 W HN 0.375 nan 8.180 nan 0.000 0.512 316 N N 0.782 119.332 118.700 -0.251 0.000 2.205 316 N HA -0.213 4.527 4.740 0.000 0.000 0.186 316 N C 1.761 177.092 175.510 -0.298 0.000 1.015 316 N CA 2.276 55.114 53.050 -0.354 0.000 0.862 316 N CB -0.882 37.526 38.487 -0.132 0.000 0.986 316 N HN 0.346 nan 8.380 nan 0.000 0.429 317 M N -0.111 119.371 119.600 -0.197 0.000 2.254 317 M HA -0.051 4.429 4.480 0.000 0.000 0.265 317 M C 1.793 177.979 176.300 -0.190 0.000 1.066 317 M CA 0.959 56.153 55.300 -0.175 0.000 1.123 317 M CB 0.097 32.632 32.600 -0.109 0.000 1.388 317 M HN 0.050 nan 8.290 nan 0.000 0.425 318 V N -3.980 115.775 119.914 -0.265 0.000 3.644 318 V HA 0.351 4.471 4.120 0.000 0.000 0.267 318 V C 2.206 177.990 176.094 -0.516 0.000 1.277 318 V CA 0.612 62.718 62.300 -0.324 0.000 1.096 318 V CB -0.951 30.724 31.823 -0.247 0.000 0.828 318 V HN 0.246 nan 8.190 nan 0.000 0.446 319 A N 2.284 124.635 122.820 -0.782 0.000 1.948 319 A HA -0.289 4.031 4.320 0.000 0.000 0.220 319 A C 2.220 179.556 177.584 -0.413 0.000 1.177 319 A CA 2.308 53.719 52.037 -1.044 0.000 0.636 319 A CB -1.230 16.918 19.000 -1.419 0.000 0.815 319 A HN 0.955 nan 8.150 nan 0.000 0.449 320 H N 0.043 118.951 119.070 -0.270 0.000 2.518 320 H HA -0.047 4.509 4.556 0.000 0.000 0.289 320 H C 0.867 176.171 175.328 -0.040 0.000 1.051 320 H CA 1.387 57.365 56.048 -0.117 0.000 1.280 320 H CB -0.219 29.484 29.762 -0.099 0.000 1.380 320 H HN 0.763 nan 8.280 nan 0.000 0.566 321 E N 0.092 119.988 120.200 -0.506 0.000 2.887 321 E HA 0.181 4.532 4.350 0.000 0.000 0.206 321 E C -0.490 176.043 176.600 -0.113 0.000 0.983 321 E CA -0.547 55.700 56.400 -0.255 0.000 1.141 321 E CB -0.633 28.890 29.700 -0.296 0.000 1.061 321 E HN 0.169 nan 8.360 nan 0.000 0.468 322 C N 3.642 122.910 119.300 -0.054 0.000 2.642 322 C HA 0.204 4.664 4.460 0.000 0.000 0.420 322 C C -1.604 173.423 174.990 0.061 0.000 1.349 322 C CA -1.242 57.832 59.018 0.093 0.000 1.821 322 C CB -0.055 27.854 27.740 0.281 0.000 2.637 322 C HN 0.451 nan 8.230 nan 0.000 0.605 323 P HA 0.147 nan 4.420 nan 0.000 0.274 323 P C -0.848 176.412 177.300 -0.067 0.000 1.231 323 P CA -0.128 62.940 63.100 -0.054 0.000 0.790 323 P CB 0.441 32.054 31.700 -0.146 0.000 0.951 324 N N 1.052 119.614 118.700 -0.230 0.000 2.475 324 N HA -0.012 4.728 4.740 0.000 0.000 0.267 324 N C 1.068 176.349 175.510 -0.381 0.000 1.169 324 N CA -0.043 52.687 53.050 -0.533 0.000 0.947 324 N CB -0.145 37.734 38.487 -1.013 0.000 1.061 324 N HN 0.520 nan 8.380 nan 0.000 0.466 325 Y N 1.399 121.569 120.300 -0.217 0.000 2.571 325 Y HA 0.096 4.646 4.550 0.000 0.000 0.294 325 Y C 0.043 176.040 175.900 0.162 0.000 1.141 325 Y CA -0.211 57.920 58.100 0.052 0.000 1.308 325 Y CB -0.442 38.128 38.460 0.184 0.000 1.002 325 Y HN 0.321 nan 8.280 nan 0.000 0.551 326 F N 0.070 119.847 119.950 -0.288 0.000 2.538 326 F HA 0.863 5.390 4.527 0.000 0.000 0.325 326 F C -0.197 175.568 175.800 -0.058 0.000 1.066 326 F CA -2.108 55.777 58.000 -0.191 0.000 0.946 326 F CB 1.334 40.072 39.000 -0.436 0.000 1.199 326 F HN -0.295 nan 8.300 nan 0.000 0.473 327 R N 0.000 120.612 120.500 0.187 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.191 56.100 0.152 0.000 0.921 327 R CB 0.000 30.369 30.300 0.115 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535