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_E 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 0.000 176.869 176.870 -0.001 0.000 1.165 4 L CA 0.000 54.844 54.840 0.008 0.000 0.813 4 L CB 0.000 42.067 42.059 0.013 0.000 0.961 5 R N 3.535 124.033 120.500 -0.002 0.000 2.694 5 R HA 0.297 4.637 4.340 -0.000 0.000 0.268 5 R C -2.221 174.103 176.300 0.040 0.000 1.061 5 R CA -1.275 54.821 56.100 -0.006 0.000 1.133 5 R CB 0.151 30.448 30.300 -0.004 0.000 1.020 5 R HN 0.300 nan 8.270 nan 0.000 0.475 6 P HA -0.077 nan 4.420 nan 0.000 0.267 6 P C -0.800 176.562 177.300 0.104 0.000 1.201 6 P CA 0.295 63.409 63.100 0.024 0.000 0.775 6 P CB 0.550 32.181 31.700 -0.116 0.000 0.854 7 A N 2.328 125.170 122.820 0.037 0.000 2.310 7 A HA 0.487 4.807 4.320 -0.000 0.000 0.260 7 A C 0.018 177.600 177.584 -0.002 0.000 1.112 7 A CA 0.257 52.308 52.037 0.023 0.000 0.804 7 A CB -0.154 18.836 19.000 -0.016 0.000 1.081 7 A HN 0.501 nan 8.150 nan 0.000 0.499 8 T N 0.358 114.856 114.554 -0.093 0.000 2.812 8 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 8 T C -0.709 173.991 174.700 0.001 0.000 0.990 8 T CA -0.294 61.727 62.100 -0.131 0.000 0.960 8 T CB 1.193 69.774 68.868 -0.478 0.000 0.948 8 T HN 0.472 nan 8.240 nan 0.000 0.438 9 V N 3.615 123.536 119.914 0.011 0.000 2.628 9 V HA 0.521 4.640 4.120 -0.000 0.000 0.306 9 V C -0.523 175.490 176.094 -0.134 0.000 1.045 9 V CA -1.012 61.295 62.300 0.010 0.000 0.905 9 V CB 2.045 33.783 31.823 -0.141 0.000 0.997 9 V HN 0.683 nan 8.190 nan 0.000 0.436 10 L N 3.654 124.588 121.223 -0.482 0.000 2.265 10 L HA 0.726 5.066 4.340 -0.000 0.000 0.288 10 L C 0.677 177.370 176.870 -0.295 0.000 1.058 10 L CA 0.457 54.915 54.840 -0.637 0.000 0.809 10 L CB 0.779 42.114 42.059 -1.205 0.000 1.179 10 L HN 0.781 nan 8.230 nan 0.000 0.429 11 G N 1.970 110.657 108.800 -0.190 0.000 2.415 11 G HA2 0.430 4.390 3.960 -0.000 0.000 0.269 11 G HA3 0.430 4.390 3.960 -0.000 0.000 0.269 11 G C 0.362 175.177 174.900 -0.141 0.000 1.209 11 G CA 0.259 45.284 45.100 -0.126 0.000 0.835 11 G HN 0.751 nan 8.290 nan 0.000 0.534 12 T N 0.437 114.925 114.554 -0.110 0.000 3.231 12 T HA 0.116 4.466 4.350 -0.000 0.000 0.292 12 T C 1.759 176.362 174.700 -0.162 0.000 1.001 12 T CA -0.105 61.942 62.100 -0.088 0.000 0.920 12 T CB -0.018 68.850 68.868 0.001 0.000 1.140 12 T HN 0.445 nan 8.240 nan 0.000 0.525 13 M N 1.173 120.514 119.600 -0.431 0.000 2.267 13 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 13 M C 1.266 177.313 176.300 -0.421 0.000 1.063 13 M CA 1.697 56.491 55.300 -0.844 0.000 1.090 13 M CB -0.057 31.960 32.600 -0.972 0.000 1.392 13 M HN 0.069 nan 8.290 nan 0.000 0.422 14 E N 0.289 120.334 120.200 -0.258 0.000 2.474 14 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 14 E C 0.112 176.654 176.600 -0.096 0.000 1.039 14 E CA 0.096 56.399 56.400 -0.161 0.000 0.881 14 E CB 0.024 29.644 29.700 -0.132 0.000 0.970 14 E HN 0.613 nan 8.360 nan 0.000 0.486 15 M N 0.490 120.042 119.600 -0.080 0.000 2.350 15 M HA 0.147 4.627 4.480 -0.000 0.000 0.338 15 M C 0.920 177.206 176.300 -0.022 0.000 1.559 15 M CA 0.580 55.857 55.300 -0.039 0.000 1.217 15 M CB 0.389 32.975 32.600 -0.023 0.000 1.808 15 M HN 0.210 nan 8.290 nan 0.000 0.458 16 G N 2.472 111.259 108.800 -0.022 0.000 2.201 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.212 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.212 16 G C 0.555 175.442 174.900 -0.021 0.000 0.994 16 G CA 0.385 45.476 45.100 -0.015 0.000 0.644 16 G HN 0.638 nan 8.290 nan 0.000 0.508 17 R N -0.220 120.259 120.500 -0.034 0.000 1.776 17 R HA 0.462 4.802 4.340 -0.000 0.000 0.146 17 R C 2.439 178.721 176.300 -0.029 0.000 2.057 17 R CA 0.467 56.546 56.100 -0.035 0.000 1.641 17 R CB -0.226 30.040 30.300 -0.056 0.000 1.256 17 R HN 0.067 nan 8.270 nan 0.000 0.478 18 R N -0.006 120.472 120.500 -0.037 0.000 2.153 18 R HA 0.142 4.482 4.340 -0.000 0.000 0.218 18 R C 0.205 176.493 176.300 -0.021 0.000 1.072 18 R CA 0.755 56.840 56.100 -0.025 0.000 0.990 18 R CB 0.008 30.291 30.300 -0.027 0.000 0.889 18 R HN 0.322 nan 8.270 nan 0.000 0.452 19 M N 1.996 121.579 119.600 -0.028 0.000 2.149 19 M HA 0.074 4.554 4.480 -0.000 0.000 0.342 19 M C -0.502 175.789 176.300 -0.015 0.000 1.068 19 M CA -0.820 54.468 55.300 -0.020 0.000 0.991 19 M CB 1.732 34.316 32.600 -0.026 0.000 1.596 19 M HN -0.030 nan 8.290 nan 0.000 0.439 20 D N 2.569 122.964 120.400 -0.009 0.000 2.447 20 D HA 0.332 4.971 4.640 -0.000 0.000 0.265 20 D C 0.927 177.225 176.300 -0.003 0.000 1.250 20 D CA -0.500 53.496 54.000 -0.006 0.000 1.046 20 D CB 0.536 41.334 40.800 -0.003 0.000 1.095 20 D HN 0.549 nan 8.370 nan 0.000 0.555 21 A N -0.352 122.467 122.820 -0.001 0.000 1.972 21 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 21 A C 2.176 179.763 177.584 0.005 0.000 1.169 21 A CA 2.008 54.046 52.037 0.002 0.000 0.635 21 A CB -0.977 18.024 19.000 0.003 0.000 0.810 21 A HN 0.496 nan 8.150 nan 0.000 0.446 22 S N -0.527 115.176 115.700 0.005 0.000 2.371 22 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 22 S C 2.202 176.807 174.600 0.008 0.000 1.029 22 S CA 1.343 59.548 58.200 0.007 0.000 0.978 22 S CB -0.434 62.770 63.200 0.006 0.000 0.833 22 S HN 0.775 nan 8.310 nan 0.000 0.466 23 A N 0.727 123.550 122.820 0.005 0.000 1.933 23 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 23 A C 2.390 179.977 177.584 0.006 0.000 1.175 23 A CA 2.063 54.103 52.037 0.005 0.000 0.628 23 A CB -1.036 17.965 19.000 0.001 0.000 0.814 23 A HN 0.556 nan 8.150 nan 0.000 0.444 24 S N -0.243 115.459 115.700 0.002 0.000 2.368 24 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 24 S C 2.323 176.930 174.600 0.011 0.000 1.029 24 S CA 1.094 59.294 58.200 -0.001 0.000 0.988 24 S CB -0.430 62.767 63.200 -0.004 0.000 0.838 24 S HN 0.791 nan 8.310 nan 0.000 0.462 25 A N 1.635 124.464 122.820 0.015 0.000 1.902 25 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 25 A C 2.351 179.954 177.584 0.032 0.000 1.181 25 A CA 1.697 53.749 52.037 0.024 0.000 0.623 25 A CB -1.089 17.924 19.000 0.020 0.000 0.818 25 A HN 0.507 nan 8.150 nan 0.000 0.443 26 A N -0.438 122.398 122.820 0.027 0.000 1.902 26 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 26 A C 2.441 180.053 177.584 0.046 0.000 1.181 26 A CA 2.158 54.214 52.037 0.032 0.000 0.623 26 A CB -0.817 18.197 19.000 0.024 0.000 0.818 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 S N -0.443 115.282 115.700 0.041 0.000 2.368 27 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 27 S C 1.883 176.539 174.600 0.093 0.000 1.029 27 S CA 1.296 59.528 58.200 0.053 0.000 0.988 27 S CB -0.463 62.748 63.200 0.018 0.000 0.838 27 S HN 0.344 nan 8.310 nan 0.000 0.462 28 V N 2.089 122.049 119.914 0.077 0.000 2.295 28 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 28 V C 2.514 178.716 176.094 0.180 0.000 1.049 28 V CA 1.674 64.053 62.300 0.132 0.000 1.024 28 V CB -0.640 31.235 31.823 0.088 0.000 0.648 28 V HN 0.356 nan 8.190 nan 0.000 0.447 29 R N -0.066 120.500 120.500 0.110 0.000 2.083 29 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 29 R C 2.469 178.823 176.300 0.090 0.000 1.137 29 R CA 1.689 57.840 56.100 0.085 0.000 0.951 29 R CB -0.672 29.660 30.300 0.053 0.000 0.851 29 R HN 0.546 nan 8.270 nan 0.000 0.434 30 A N 0.545 123.426 122.820 0.102 0.000 1.908 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 30 A C 1.973 179.641 177.584 0.141 0.000 1.181 30 A CA 1.400 53.495 52.037 0.097 0.000 0.627 30 A CB -0.685 18.373 19.000 0.098 0.000 0.818 30 A HN 0.440 nan 8.150 nan 0.000 0.445 31 F N 0.511 120.492 119.950 0.051 0.000 2.113 31 F HA -0.086 4.440 4.527 -0.000 0.000 0.297 31 F C 1.866 177.717 175.800 0.084 0.000 1.103 31 F CA 1.645 59.706 58.000 0.101 0.000 1.248 31 F CB -0.241 38.816 39.000 0.095 0.000 0.999 31 F HN 0.130 nan 8.300 nan 0.000 0.475 32 L N 0.042 121.290 121.223 0.043 0.000 2.093 32 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 32 L C 2.291 179.075 176.870 -0.144 0.000 1.085 32 L CA 1.498 56.282 54.840 -0.094 0.000 0.755 32 L CB -0.830 41.255 42.059 0.043 0.000 0.904 32 L HN 0.160 nan 8.230 nan 0.000 0.435 33 E N -0.141 120.010 120.200 -0.082 0.000 2.209 33 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 33 E C 1.868 178.370 176.600 -0.162 0.000 0.993 33 E CA 0.656 57.001 56.400 -0.091 0.000 0.819 33 E CB 0.101 29.776 29.700 -0.040 0.000 0.745 33 E HN 0.252 nan 8.360 nan 0.000 0.477 34 R N -0.610 119.741 120.500 -0.249 0.000 2.313 34 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 34 R C 1.136 177.057 176.300 -0.632 0.000 0.958 34 R CA 0.763 56.632 56.100 -0.385 0.000 1.047 34 R CB 0.300 30.378 30.300 -0.370 0.000 0.955 34 R HN 0.322 nan 8.270 nan 0.000 0.481 35 G N 1.002 109.500 108.800 -0.503 0.000 2.157 35 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 35 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 35 G C 0.047 174.690 174.900 -0.429 0.000 0.979 35 G CA -0.005 44.853 45.100 -0.403 0.000 0.650 35 G HN 0.370 nan 8.290 nan 0.000 0.529 36 H N 0.239 119.052 119.070 -0.428 0.000 2.509 36 H HA 0.658 5.213 4.556 -0.000 0.000 0.359 36 H C 1.399 176.483 175.328 -0.406 0.000 1.253 36 H CA 0.277 55.998 56.048 -0.546 0.000 1.373 36 H CB 1.669 30.731 29.762 -1.166 0.000 1.555 36 H HN 0.492 nan 8.280 nan 0.000 0.586 37 S N -0.911 114.808 115.700 0.030 0.000 2.617 37 S HA 0.128 4.598 4.470 -0.000 0.000 0.278 37 S C 0.040 174.819 174.600 0.299 0.000 1.082 37 S CA -0.498 57.797 58.200 0.159 0.000 1.228 37 S CB 0.700 63.955 63.200 0.090 0.000 1.130 37 S HN 0.561 nan 8.310 nan 0.000 0.621 38 E N 1.621 122.047 120.200 0.377 0.000 2.179 38 E HA 0.619 4.968 4.350 -0.000 0.000 0.275 38 E C -1.251 175.465 176.600 0.193 0.000 0.945 38 E CA -0.614 55.946 56.400 0.266 0.000 0.792 38 E CB 1.910 31.724 29.700 0.191 0.000 1.125 38 E HN 0.340 nan 8.360 nan 0.000 0.397 39 L N 1.846 123.136 121.223 0.111 0.000 2.346 39 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 39 L C -0.617 176.282 176.870 0.048 0.000 1.007 39 L CA -0.871 53.967 54.840 -0.002 0.000 0.818 39 L CB 1.760 43.825 42.059 0.010 0.000 1.284 39 L HN 0.529 nan 8.230 nan 0.000 0.424 40 D N 0.753 121.163 120.400 0.016 0.000 2.492 40 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 40 D C -0.682 175.675 176.300 0.095 0.000 1.101 40 D CA -0.047 53.997 54.000 0.073 0.000 0.840 40 D CB 1.877 42.717 40.800 0.066 0.000 1.209 40 D HN 0.480 nan 8.370 nan 0.000 0.524 41 T N 1.621 116.231 114.554 0.094 0.000 2.693 41 T HA 0.900 5.250 4.350 -0.000 0.000 0.278 41 T C -1.671 172.924 174.700 -0.175 0.000 0.994 41 T CA -0.352 61.818 62.100 0.116 0.000 1.033 41 T CB 1.208 70.132 68.868 0.093 0.000 1.342 41 T HN 0.523 nan 8.240 nan 0.000 0.538 42 A N 0.072 122.617 122.820 -0.459 0.000 2.604 42 A HA 0.600 4.920 4.320 -0.000 0.000 0.295 42 A C 0.106 177.520 177.584 -0.283 0.000 1.067 42 A CA -0.556 51.137 52.037 -0.574 0.000 0.683 42 A CB 0.391 18.699 19.000 -1.153 0.000 1.281 42 A HN 0.899 nan 8.150 nan 0.000 0.407 43 F N 1.861 121.688 119.950 -0.206 0.000 2.115 43 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 43 F C 2.051 177.811 175.800 -0.066 0.000 1.092 43 F CA 2.851 60.801 58.000 -0.082 0.000 1.245 43 F CB 0.104 39.089 39.000 -0.027 0.000 0.995 43 F HN 0.618 nan 8.300 nan 0.000 0.481 44 M N -0.152 119.514 119.600 0.110 0.000 2.159 44 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 44 M C -0.209 176.135 176.300 0.074 0.000 1.063 44 M CA 1.097 56.476 55.300 0.133 0.000 1.110 44 M CB -0.564 32.217 32.600 0.301 0.000 1.374 44 M HN 0.017 nan 8.290 nan 0.000 0.411 45 Y N 0.934 121.249 120.300 0.024 0.000 2.569 45 Y HA 0.073 4.623 4.550 -0.000 0.000 0.332 45 Y C 1.404 177.268 175.900 -0.061 0.000 1.120 45 Y CA -0.745 57.335 58.100 -0.034 0.000 1.416 45 Y CB -0.872 37.559 38.460 -0.049 0.000 1.210 45 Y HN 0.339 nan 8.280 nan 0.000 0.528 46 C N 2.516 121.881 119.300 0.110 0.000 4.350 46 C HA -0.251 4.209 4.460 -0.000 0.000 0.302 46 C C 0.793 175.779 174.990 -0.007 0.000 1.390 46 C CA 0.590 59.626 59.018 0.031 0.000 2.016 46 C CB -2.684 25.065 27.740 0.016 0.000 1.271 46 C HN 1.071 nan 8.230 nan 0.000 0.760 47 D N -1.051 119.334 120.400 -0.025 0.000 2.837 47 D HA -0.063 4.577 4.640 -0.000 0.000 0.230 47 D C 1.154 177.361 176.300 -0.155 0.000 1.152 47 D CA 2.728 56.675 54.000 -0.089 0.000 0.736 47 D CB -1.146 39.625 40.800 -0.048 0.000 1.084 47 D HN 2.124 nan 8.370 nan 0.000 0.429 48 G N -1.473 107.224 108.800 -0.171 0.000 2.194 48 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.236 48 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.236 48 G C 0.922 175.778 174.900 -0.074 0.000 0.987 48 G CA 0.607 45.601 45.100 -0.177 0.000 0.635 48 G HN 0.407 nan 8.290 nan 0.000 0.520 49 Q N 0.752 120.529 119.800 -0.038 0.000 2.187 49 Q HA 0.068 4.408 4.340 -0.000 0.000 0.199 49 Q C 2.650 178.652 176.000 0.004 0.000 0.957 49 Q CA 1.577 57.370 55.803 -0.016 0.000 0.857 49 Q CB -0.439 28.291 28.738 -0.012 0.000 0.929 49 Q HN 0.613 nan 8.270 nan 0.000 0.453 50 S N 0.892 116.609 115.700 0.029 0.000 2.359 50 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 50 S C 1.740 176.364 174.600 0.040 0.000 1.035 50 S CA 1.490 59.721 58.200 0.053 0.000 1.018 50 S CB 0.019 63.305 63.200 0.143 0.000 0.876 50 S HN 0.385 nan 8.310 nan 0.000 0.448 51 E N 0.456 120.673 120.200 0.027 0.000 2.077 51 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 51 E C 2.075 178.683 176.600 0.012 0.000 0.989 51 E CA 1.404 57.815 56.400 0.018 0.000 0.800 51 E CB -0.261 29.441 29.700 0.003 0.000 0.746 51 E HN 0.662 nan 8.360 nan 0.000 0.452 52 N N 0.302 119.002 118.700 -0.000 0.000 2.084 52 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 52 N C 1.922 177.436 175.510 0.006 0.000 1.030 52 N CA 0.832 53.882 53.050 -0.000 0.000 0.849 52 N CB -0.007 38.475 38.487 -0.009 0.000 1.012 52 N HN 0.064 nan 8.380 nan 0.000 0.423 53 I N 0.939 121.513 120.570 0.007 0.000 2.163 53 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 53 I C 1.872 177.997 176.117 0.014 0.000 1.085 53 I CA 1.152 62.457 61.300 0.008 0.000 1.347 53 I CB -0.245 37.758 38.000 0.006 0.000 1.044 53 I HN 0.167 nan 8.210 nan 0.000 0.408 54 L N 0.245 121.479 121.223 0.018 0.000 2.083 54 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 54 L C 2.641 179.526 176.870 0.025 0.000 1.083 54 L CA 1.441 56.295 54.840 0.024 0.000 0.752 54 L CB -1.080 40.996 42.059 0.029 0.000 0.899 54 L HN 0.306 nan 8.230 nan 0.000 0.433 55 G N -0.353 108.460 108.800 0.022 0.000 2.448 55 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.219 55 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.219 55 G C 1.493 176.404 174.900 0.018 0.000 1.127 55 G CA 0.691 45.803 45.100 0.021 0.000 0.766 55 G HN 0.501 nan 8.290 nan 0.000 0.552 56 G N 0.098 108.907 108.800 0.015 0.000 2.985 56 G HA2 0.157 4.117 3.960 -0.000 0.000 0.209 56 G HA3 0.157 4.117 3.960 -0.000 0.000 0.209 56 G C 1.421 176.330 174.900 0.016 0.000 1.165 56 G CA -0.238 44.870 45.100 0.014 0.000 0.776 56 G HN 0.413 nan 8.290 nan 0.000 0.541 57 L N 0.244 121.480 121.223 0.020 0.000 2.552 57 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 57 L C 1.952 178.837 176.870 0.025 0.000 1.146 57 L CA 0.498 55.352 54.840 0.024 0.000 0.858 57 L CB -0.149 41.928 42.059 0.031 0.000 0.969 57 L HN 0.335 nan 8.230 nan 0.000 0.451 58 G N 0.545 109.359 108.800 0.022 0.000 2.221 58 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 58 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 58 G C 0.612 175.527 174.900 0.025 0.000 1.041 58 G CA 0.204 45.317 45.100 0.021 0.000 0.807 58 G HN 0.371 nan 8.290 nan 0.000 0.502 59 L N -0.061 121.180 121.223 0.031 0.000 2.558 59 L HA 0.352 4.692 4.340 -0.000 0.000 0.225 59 L C 2.130 179.020 176.870 0.034 0.000 1.128 59 L CA 0.532 55.394 54.840 0.037 0.000 0.868 59 L CB -0.036 42.052 42.059 0.048 0.000 1.006 59 L HN 0.935 nan 8.230 nan 0.000 0.454 60 G N 1.563 110.379 108.800 0.027 0.000 2.338 60 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 60 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 60 G C 0.132 175.049 174.900 0.029 0.000 1.040 60 G CA -0.132 44.982 45.100 0.024 0.000 1.004 60 G HN 0.238 nan 8.290 nan 0.000 0.509 61 L N -0.681 120.562 121.223 0.033 0.000 2.485 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 61 L C 1.895 178.786 176.870 0.034 0.000 1.207 61 L CA 1.060 55.924 54.840 0.040 0.000 0.855 61 L CB 0.595 42.681 42.059 0.045 0.000 1.114 61 L HN 1.073 nan 8.230 nan 0.000 0.485 62 G N 1.549 110.372 108.800 0.038 0.000 2.189 62 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 62 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 62 G C 0.421 175.332 174.900 0.018 0.000 0.975 62 G CA 0.466 45.584 45.100 0.031 0.000 0.644 62 G HN 0.775 nan 8.290 nan 0.000 0.537 63 S N 0.463 116.174 115.700 0.019 0.000 3.334 63 S HA 0.595 5.065 4.470 -0.000 0.000 0.188 63 S C 1.012 175.621 174.600 0.014 0.000 1.404 63 S CA 0.422 58.629 58.200 0.011 0.000 1.040 63 S CB 0.594 63.800 63.200 0.011 0.000 1.352 63 S HN 1.738 nan 8.310 nan 0.000 0.501 64 G N 1.403 110.212 108.800 0.015 0.000 2.168 64 G HA2 0.209 4.169 3.960 -0.000 0.000 0.240 64 G HA3 0.209 4.169 3.960 -0.000 0.000 0.240 64 G C 0.416 175.323 174.900 0.012 0.000 1.080 64 G CA 0.495 45.605 45.100 0.016 0.000 0.877 64 G HN 0.727 nan 8.290 nan 0.000 0.446 65 D N -1.357 119.052 120.400 0.015 0.000 2.967 65 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 65 D C -0.290 176.020 176.300 0.017 0.000 0.953 65 D CA 0.713 54.721 54.000 0.013 0.000 0.980 65 D CB -1.401 39.404 40.800 0.010 0.000 1.039 65 D HN 0.754 nan 8.370 nan 0.000 0.456 66 C N 0.808 120.122 119.300 0.023 0.000 2.642 66 C HA 0.661 5.121 4.460 -0.000 0.000 0.344 66 C C 1.963 176.976 174.990 0.037 0.000 1.110 66 C CA 0.526 59.562 59.018 0.030 0.000 1.298 66 C CB 0.620 28.380 27.740 0.033 0.000 1.827 66 C HN 0.389 nan 8.230 nan 0.000 0.467 67 T N 1.937 116.514 114.554 0.038 0.000 2.937 67 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 67 T C 0.574 175.310 174.700 0.061 0.000 1.051 67 T CA 0.716 62.840 62.100 0.041 0.000 1.141 67 T CB -0.266 68.620 68.868 0.030 0.000 0.879 67 T HN 0.560 nan 8.240 nan 0.000 0.459 68 V N 3.182 123.139 119.914 0.071 0.000 2.530 68 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 68 V C -0.096 176.058 176.094 0.099 0.000 1.048 68 V CA -0.784 61.576 62.300 0.100 0.000 0.997 68 V CB 0.816 32.701 31.823 0.104 0.000 0.987 68 V HN 0.327 nan 8.190 nan 0.000 0.477 69 K N 4.351 124.824 120.400 0.121 0.000 2.164 69 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 69 K C -0.766 175.906 176.600 0.121 0.000 0.951 69 K CA -0.813 55.544 56.287 0.116 0.000 0.844 69 K CB 2.427 35.004 32.500 0.127 0.000 1.099 69 K HN 0.544 nan 8.250 nan 0.000 0.435 70 I N 0.981 121.614 120.570 0.106 0.000 2.465 70 I HA 0.518 4.687 4.170 -0.000 0.000 0.291 70 I C -1.200 174.984 176.117 0.111 0.000 1.014 70 I CA -0.538 60.822 61.300 0.102 0.000 1.093 70 I CB 1.735 39.784 38.000 0.082 0.000 1.267 70 I HN 0.700 nan 8.210 nan 0.000 0.431 71 A N 4.690 127.587 122.820 0.128 0.000 2.365 71 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 71 A C -0.454 177.210 177.584 0.134 0.000 1.091 71 A CA -0.411 51.715 52.037 0.148 0.000 0.763 71 A CB 1.531 20.682 19.000 0.252 0.000 1.248 71 A HN 0.698 nan 8.150 nan 0.000 0.442 72 T N 0.388 115.027 114.554 0.142 0.000 2.804 72 T HA 0.705 5.055 4.350 -0.000 0.000 0.290 72 T C -1.368 173.375 174.700 0.073 0.000 1.099 72 T CA -0.595 61.560 62.100 0.092 0.000 1.011 72 T CB 1.069 70.003 68.868 0.110 0.000 1.291 72 T HN 0.667 nan 8.240 nan 0.000 0.523 73 K N 0.548 120.913 120.400 -0.059 0.000 2.498 73 K HA 0.735 5.055 4.320 -0.000 0.000 0.254 73 K C -1.421 175.098 176.600 -0.134 0.000 0.933 73 K CA -1.024 55.112 56.287 -0.251 0.000 0.806 73 K CB 2.262 34.419 32.500 -0.571 0.000 1.301 73 K HN 0.638 nan 8.250 nan 0.000 0.432 74 A N 1.988 124.649 122.820 -0.265 0.000 2.324 74 A HA 0.589 4.909 4.320 -0.000 0.000 0.330 74 A C -0.705 176.701 177.584 -0.297 0.000 1.165 74 A CA -0.651 51.254 52.037 -0.221 0.000 0.813 74 A CB 0.292 19.223 19.000 -0.116 0.000 1.197 74 A HN 0.902 nan 8.150 nan 0.000 0.484 75 N N 1.315 119.789 118.700 -0.377 0.000 2.321 75 N HA 0.654 5.394 4.740 -0.000 0.000 0.290 75 N C -2.579 172.590 175.510 -0.568 0.000 1.212 75 N CA -1.717 50.941 53.050 -0.653 0.000 0.767 75 N CB 2.109 39.932 38.487 -1.107 0.000 1.494 75 N HN 0.160 nan 8.380 nan 0.000 0.479 76 P HA 0.097 nan 4.420 nan 0.000 0.255 76 P C -0.517 176.685 177.300 -0.164 0.000 1.248 76 P CA 0.168 63.054 63.100 -0.357 0.000 0.807 76 P CB 0.151 31.662 31.700 -0.315 0.000 1.150 77 W N 1.138 122.427 121.300 -0.018 0.000 2.093 77 W HA 0.170 4.830 4.660 -0.000 0.000 0.352 77 W C 1.113 177.650 176.519 0.029 0.000 1.294 77 W CA -0.281 57.070 57.345 0.010 0.000 1.290 77 W CB -0.699 28.786 29.460 0.041 0.000 1.149 77 W HN 0.141 nan 8.180 nan 0.000 0.606 78 E N -0.268 120.105 120.200 0.288 0.000 2.389 78 E HA -0.204 4.146 4.350 -0.000 0.000 0.243 78 E C 0.970 177.643 176.600 0.122 0.000 1.154 78 E CA 0.635 57.138 56.400 0.172 0.000 0.723 78 E CB -1.313 28.501 29.700 0.190 0.000 1.261 78 E HN 0.926 nan 8.360 nan 0.000 0.390 79 G N -0.383 108.478 108.800 0.102 0.000 2.184 79 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.264 79 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.264 79 G C 0.822 175.746 174.900 0.040 0.000 0.975 79 G CA 0.836 45.974 45.100 0.062 0.000 0.642 79 G HN 0.378 nan 8.290 nan 0.000 0.536 80 K N 0.618 121.041 120.400 0.038 0.000 2.062 80 K HA 0.224 4.544 4.320 -0.000 0.000 0.205 80 K C 1.676 178.248 176.600 -0.047 0.000 1.051 80 K CA 1.147 57.427 56.287 -0.012 0.000 0.941 80 K CB -0.215 32.258 32.500 -0.045 0.000 0.719 80 K HN 1.645 nan 8.250 nan 0.000 0.440 81 S N -0.851 114.814 115.700 -0.058 0.000 3.799 81 S HA -0.217 4.253 4.470 -0.000 0.000 0.726 81 S C 0.097 174.624 174.600 -0.120 0.000 1.480 81 S CA 0.066 58.218 58.200 -0.079 0.000 1.488 81 S CB -0.932 62.240 63.200 -0.046 0.000 0.408 81 S HN 0.222 nan 8.310 nan 0.000 0.868 82 L N 0.292 121.447 121.223 -0.113 0.000 2.928 82 L HA 0.266 4.605 4.340 -0.000 0.000 0.246 82 L C 0.857 177.682 176.870 -0.075 0.000 1.239 82 L CA -0.617 54.157 54.840 -0.111 0.000 1.035 82 L CB -0.083 41.906 42.059 -0.118 0.000 1.360 82 L HN 0.457 nan 8.230 nan 0.000 0.529 83 K N 0.879 121.242 120.400 -0.062 0.000 2.380 83 K HA 0.046 4.366 4.320 -0.000 0.000 0.267 83 K C -1.391 175.178 176.600 -0.052 0.000 0.990 83 K CA -1.194 55.064 56.287 -0.047 0.000 0.946 83 K CB 0.551 33.030 32.500 -0.036 0.000 0.937 83 K HN -0.198 nan 8.250 nan 0.000 0.491 84 P HA -0.202 nan 4.420 nan 0.000 0.215 84 P C 0.491 177.763 177.300 -0.046 0.000 1.163 84 P CA 1.493 64.564 63.100 -0.049 0.000 0.894 84 P CB 0.236 31.908 31.700 -0.047 0.000 0.791 85 D N -1.442 118.933 120.400 -0.041 0.000 2.178 85 D HA -0.108 4.531 4.640 -0.000 0.000 0.202 85 D C 2.124 178.392 176.300 -0.053 0.000 0.974 85 D CA 1.222 55.197 54.000 -0.041 0.000 0.841 85 D CB -0.818 39.965 40.800 -0.029 0.000 0.953 85 D HN 0.123 nan 8.370 nan 0.000 0.478 86 S N -0.051 115.611 115.700 -0.063 0.000 2.355 86 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 86 S C 2.127 176.651 174.600 -0.126 0.000 1.031 86 S CA 0.490 58.632 58.200 -0.096 0.000 0.993 86 S CB -0.256 62.883 63.200 -0.101 0.000 0.859 86 S HN 0.164 nan 8.310 nan 0.000 0.453 87 I N 1.402 121.919 120.570 -0.088 0.000 2.208 87 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 87 I C 2.867 178.956 176.117 -0.046 0.000 1.097 87 I CA 1.716 62.995 61.300 -0.036 0.000 1.363 87 I CB -0.391 37.619 38.000 0.015 0.000 1.051 87 I HN 0.406 nan 8.210 nan 0.000 0.413 88 R N 0.419 120.880 120.500 -0.064 0.000 2.073 88 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 88 R C 2.501 178.752 176.300 -0.082 0.000 1.134 88 R CA 2.121 58.173 56.100 -0.081 0.000 0.952 88 R CB -0.368 29.894 30.300 -0.064 0.000 0.850 88 R HN 0.182 nan 8.270 nan 0.000 0.433 89 S N 0.008 115.663 115.700 -0.075 0.000 2.356 89 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 89 S C 1.930 176.490 174.600 -0.067 0.000 1.032 89 S CA 1.565 59.732 58.200 -0.054 0.000 1.005 89 S CB -0.131 63.043 63.200 -0.043 0.000 0.867 89 S HN 0.516 nan 8.310 nan 0.000 0.449 90 Q N -0.091 119.589 119.800 -0.201 0.000 2.050 90 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 90 Q C 2.232 178.208 176.000 -0.040 0.000 0.980 90 Q CA 1.613 57.201 55.803 -0.359 0.000 0.840 90 Q CB -0.345 27.940 28.738 -0.755 0.000 0.898 90 Q HN 0.486 nan 8.270 nan 0.000 0.424 91 L N 1.170 122.350 121.223 -0.072 0.000 2.056 91 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 91 L C 1.827 178.667 176.870 -0.050 0.000 1.078 91 L CA 1.827 56.600 54.840 -0.111 0.000 0.749 91 L CB -0.336 41.470 42.059 -0.421 0.000 0.901 91 L HN 0.137 nan 8.230 nan 0.000 0.433 92 E N -1.137 119.035 120.200 -0.047 0.000 2.110 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 92 E C 1.907 178.525 176.600 0.029 0.000 0.988 92 E CA 1.679 58.066 56.400 -0.021 0.000 0.804 92 E CB -0.159 29.524 29.700 -0.028 0.000 0.745 92 E HN 0.547 nan 8.360 nan 0.000 0.458 93 T N 0.531 115.134 114.554 0.082 0.000 2.708 93 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 93 T C 2.146 176.924 174.700 0.130 0.000 1.037 93 T CA 1.296 63.477 62.100 0.135 0.000 1.146 93 T CB -0.198 68.837 68.868 0.278 0.000 0.865 93 T HN 0.038 nan 8.240 nan 0.000 0.435 94 S N 1.384 117.189 115.700 0.175 0.000 2.359 94 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 94 S C 2.043 176.684 174.600 0.067 0.000 1.035 94 S CA 0.982 59.262 58.200 0.134 0.000 1.018 94 S CB -0.529 62.770 63.200 0.164 0.000 0.876 94 S HN 0.368 nan 8.310 nan 0.000 0.448 95 L N 1.102 122.350 121.223 0.041 0.000 2.083 95 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 95 L C 2.566 179.448 176.870 0.020 0.000 1.083 95 L CA 1.257 56.109 54.840 0.020 0.000 0.752 95 L CB -0.450 41.607 42.059 -0.004 0.000 0.899 95 L HN 0.289 nan 8.230 nan 0.000 0.433 96 K N 0.561 120.974 120.400 0.023 0.000 2.025 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 96 K C 2.310 178.921 176.600 0.017 0.000 1.049 96 K CA 1.266 57.564 56.287 0.017 0.000 0.933 96 K CB 0.062 32.573 32.500 0.019 0.000 0.714 96 K HN 0.180 nan 8.250 nan 0.000 0.438 97 R N 0.379 120.892 120.500 0.021 0.000 2.096 97 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 97 R C 2.209 178.519 176.300 0.017 0.000 1.127 97 R CA 1.166 57.273 56.100 0.013 0.000 0.968 97 R CB -0.237 30.065 30.300 0.004 0.000 0.861 97 R HN 0.206 nan 8.270 nan 0.000 0.440 98 L N 1.016 122.254 121.223 0.025 0.000 2.552 98 L HA -0.036 4.304 4.340 -0.000 0.000 0.227 98 L C 0.191 177.075 176.870 0.023 0.000 1.146 98 L CA 0.349 55.206 54.840 0.028 0.000 0.858 98 L CB -0.332 41.749 42.059 0.037 0.000 0.969 98 L HN 0.276 nan 8.230 nan 0.000 0.451 99 Q N -0.239 119.572 119.800 0.018 0.000 2.452 99 Q HA -0.247 4.092 4.340 -0.000 0.000 0.318 99 Q C -0.336 175.673 176.000 0.014 0.000 1.386 99 Q CA 0.665 56.477 55.803 0.014 0.000 0.872 99 Q CB -1.898 26.848 28.738 0.013 0.000 1.151 99 Q HN 0.624 nan 8.270 nan 0.000 0.417 100 C N -2.233 117.075 119.300 0.014 0.000 2.985 100 C HA 0.653 5.113 4.460 -0.000 0.000 0.314 100 C C -1.802 173.191 174.990 0.004 0.000 1.215 100 C CA -1.379 57.647 59.018 0.013 0.000 1.414 100 C CB 1.971 29.725 27.740 0.023 0.000 1.842 100 C HN 0.263 nan 8.230 nan 0.000 0.477 101 P HA 0.109 nan 4.420 nan 0.000 0.235 101 P C -0.139 177.148 177.300 -0.022 0.000 1.177 101 P CA 0.782 63.872 63.100 -0.016 0.000 0.785 101 P CB 0.114 31.802 31.700 -0.020 0.000 0.885 102 R N -1.414 119.084 120.500 -0.004 0.000 2.709 102 R HA 0.502 4.841 4.340 -0.000 0.000 0.270 102 R C -1.133 175.192 176.300 0.042 0.000 1.038 102 R CA -1.016 55.088 56.100 0.007 0.000 0.872 102 R CB 0.762 31.057 30.300 -0.008 0.000 1.259 102 R HN -0.197 nan 8.270 nan 0.000 0.473 103 V N -0.789 119.169 119.914 0.074 0.000 2.716 103 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 103 V C 0.254 176.426 176.094 0.131 0.000 1.053 103 V CA -0.483 61.877 62.300 0.099 0.000 0.984 103 V CB 1.780 33.669 31.823 0.110 0.000 1.021 103 V HN 0.880 nan 8.190 nan 0.000 0.467 104 D N 1.207 121.672 120.400 0.109 0.000 2.183 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.203 104 D C 0.145 176.506 176.300 0.102 0.000 0.969 104 D CA 1.485 55.550 54.000 0.108 0.000 0.842 104 D CB 0.496 41.354 40.800 0.096 0.000 0.957 104 D HN 0.422 nan 8.370 nan 0.000 0.484 105 L N -0.022 121.239 121.223 0.063 0.000 2.470 105 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 105 L C -1.913 174.901 176.870 -0.093 0.000 0.964 105 L CA -0.896 53.896 54.840 -0.080 0.000 0.839 105 L CB 2.160 44.114 42.059 -0.175 0.000 1.276 105 L HN -0.248 nan 8.230 nan 0.000 0.403 106 F N 5.054 124.707 119.950 -0.494 0.000 2.477 106 F HA 0.643 5.170 4.527 -0.000 0.000 0.335 106 F C -1.595 173.840 175.800 -0.608 0.000 1.130 106 F CA -0.576 57.093 58.000 -0.551 0.000 0.948 106 F CB 1.097 39.571 39.000 -0.877 0.000 1.154 106 F HN 0.430 nan 8.300 nan 0.000 0.439 107 Y N 5.333 125.090 120.300 -0.906 0.000 2.420 107 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 107 Y C -0.216 175.080 175.900 -1.007 0.000 1.094 107 Y CA -1.087 56.521 58.100 -0.821 0.000 1.126 107 Y CB 1.440 39.575 38.460 -0.542 0.000 1.217 107 Y HN 0.374 nan 8.280 nan 0.000 0.462 108 L N 3.203 124.118 121.223 -0.515 0.000 2.385 108 L HA 0.121 4.461 4.340 -0.000 0.000 0.281 108 L C 1.194 177.997 176.870 -0.111 0.000 1.106 108 L CA 0.143 54.804 54.840 -0.298 0.000 0.856 108 L CB 0.194 42.160 42.059 -0.155 0.000 1.186 108 L HN 0.869 nan 8.230 nan 0.000 0.453 109 H N 3.099 121.981 119.070 -0.312 0.000 2.395 109 H HA 0.173 4.729 4.556 -0.000 0.000 0.299 109 H C 0.550 175.725 175.328 -0.255 0.000 1.070 109 H CA 0.668 56.514 56.048 -0.337 0.000 1.356 109 H CB 0.517 29.989 29.762 -0.483 0.000 1.401 109 H HN 0.753 nan 8.280 nan 0.000 0.524 110 A N -0.139 122.577 122.820 -0.172 0.000 2.605 110 A HA 0.398 4.718 4.320 -0.000 0.000 0.294 110 A C -2.773 174.523 177.584 -0.480 0.000 1.062 110 A CA -1.419 50.472 52.037 -0.244 0.000 0.682 110 A CB 1.001 19.961 19.000 -0.068 0.000 1.278 110 A HN -0.015 nan 8.150 nan 0.000 0.410 111 P HA 0.212 nan 4.420 nan 0.000 0.267 111 P C -1.014 175.926 177.300 -0.599 0.000 1.200 111 P CA 0.373 62.896 63.100 -0.963 0.000 0.772 111 P CB 0.498 31.433 31.700 -1.275 0.000 0.855 112 D N 1.066 121.206 120.400 -0.433 0.000 2.454 112 D HA 0.074 4.714 4.640 -0.000 0.000 0.225 112 D C 0.626 176.786 176.300 -0.235 0.000 1.081 112 D CA -0.255 53.584 54.000 -0.269 0.000 0.864 112 D CB 0.020 40.730 40.800 -0.151 0.000 1.040 112 D HN 0.339 nan 8.370 nan 0.000 0.517 113 H N 1.507 120.567 119.070 -0.018 0.000 2.559 113 H HA 0.050 4.606 4.556 -0.000 0.000 0.273 113 H C 0.993 176.338 175.328 0.028 0.000 1.000 113 H CA 0.436 56.492 56.048 0.014 0.000 1.195 113 H CB 0.501 30.277 29.762 0.023 0.000 1.368 113 H HN 0.248 nan 8.280 nan 0.000 0.592 114 S N -0.277 115.476 115.700 0.088 0.000 2.524 114 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 114 S C 0.629 175.253 174.600 0.040 0.000 0.986 114 S CA 0.024 58.262 58.200 0.064 0.000 0.911 114 S CB 0.646 63.874 63.200 0.046 0.000 0.805 114 S HN 0.185 nan 8.310 nan 0.000 0.501 115 T N 4.149 118.717 114.554 0.023 0.000 2.786 115 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 115 T C -2.898 171.820 174.700 0.030 0.000 0.992 115 T CA -1.522 60.587 62.100 0.015 0.000 0.954 115 T CB 1.574 70.435 68.868 -0.012 0.000 0.934 115 T HN -0.114 nan 8.240 nan 0.000 0.440 116 P HA 0.053 nan 4.420 nan 0.000 0.262 116 P C 1.036 178.366 177.300 0.051 0.000 1.182 116 P CA -0.121 63.016 63.100 0.061 0.000 0.761 116 P CB 0.627 32.365 31.700 0.063 0.000 0.795 117 V N 3.425 123.380 119.914 0.068 0.000 2.626 117 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 117 V C 1.611 177.729 176.094 0.040 0.000 1.067 117 V CA 1.982 64.312 62.300 0.050 0.000 1.081 117 V CB -0.818 31.049 31.823 0.072 0.000 0.686 117 V HN 0.529 nan 8.190 nan 0.000 0.468 118 E N 0.200 120.460 120.200 0.099 0.000 2.097 118 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 118 E C 2.055 178.646 176.600 -0.015 0.000 1.000 118 E CA 1.958 58.457 56.400 0.166 0.000 0.804 118 E CB -0.273 29.572 29.700 0.242 0.000 0.740 118 E HN 0.720 nan 8.360 nan 0.000 0.454 119 E N 0.109 120.304 120.200 -0.009 0.000 2.051 119 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 119 E C 2.146 178.670 176.600 -0.126 0.000 0.991 119 E CA 1.617 57.983 56.400 -0.055 0.000 0.799 119 E CB -0.231 29.457 29.700 -0.019 0.000 0.748 119 E HN 0.220 nan 8.360 nan 0.000 0.449 120 T N 1.742 116.236 114.554 -0.100 0.000 2.708 120 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 120 T C 1.994 176.587 174.700 -0.178 0.000 1.037 120 T CA 0.911 62.945 62.100 -0.110 0.000 1.146 120 T CB -0.198 68.625 68.868 -0.075 0.000 0.865 120 T HN 0.068 nan 8.240 nan 0.000 0.435 121 L N 0.295 121.370 121.223 -0.247 0.000 2.093 121 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 121 L C 2.961 179.350 176.870 -0.801 0.000 1.085 121 L CA 0.606 55.228 54.840 -0.363 0.000 0.755 121 L CB -0.636 41.308 42.059 -0.192 0.000 0.904 121 L HN 0.413 nan 8.230 nan 0.000 0.435 122 C N 0.234 118.864 119.300 -1.117 0.000 2.413 122 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 122 C C 3.151 177.832 174.990 -0.516 0.000 1.236 122 C CA 1.003 59.307 59.018 -1.190 0.000 1.735 122 C CB -0.705 26.645 27.740 -0.649 0.000 2.031 122 C HN 0.584 nan 8.230 nan 0.000 0.474 123 A N -0.950 121.690 122.820 -0.299 0.000 1.940 123 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 123 A C 2.265 179.813 177.584 -0.060 0.000 1.176 123 A CA 2.203 54.157 52.037 -0.139 0.000 0.631 123 A CB -1.339 17.608 19.000 -0.089 0.000 0.814 123 A HN 0.757 nan 8.150 nan 0.000 0.446 124 C N -1.847 117.436 119.300 -0.028 0.000 2.413 124 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 124 C C 2.627 177.756 174.990 0.230 0.000 1.248 124 C CA 1.349 60.488 59.018 0.202 0.000 1.742 124 C CB -1.471 26.368 27.740 0.166 0.000 2.017 124 C HN 0.826 nan 8.230 nan 0.000 0.481 125 H N 0.692 119.711 119.070 -0.085 0.000 2.321 125 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 125 H C 2.210 177.511 175.328 -0.046 0.000 1.087 125 H CA 2.405 58.415 56.048 -0.064 0.000 1.319 125 H CB -0.406 29.249 29.762 -0.178 0.000 1.379 125 H HN 0.375 nan 8.280 nan 0.000 0.501 126 Q N 0.508 120.218 119.800 -0.149 0.000 2.077 126 Q HA -0.123 4.216 4.340 -0.000 0.000 0.206 126 Q C 2.372 178.246 176.000 -0.211 0.000 0.989 126 Q CA 2.069 57.766 55.803 -0.178 0.000 0.853 126 Q CB -0.649 28.030 28.738 -0.098 0.000 0.907 126 Q HN 0.635 nan 8.270 nan 0.000 0.418 127 L N -0.829 120.306 121.223 -0.148 0.000 2.141 127 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 127 L C 2.380 179.006 176.870 -0.406 0.000 1.094 127 L CA 1.258 55.993 54.840 -0.176 0.000 0.763 127 L CB -0.457 41.584 42.059 -0.031 0.000 0.908 127 L HN 0.402 nan 8.230 nan 0.000 0.437 128 H N -0.338 118.280 119.070 -0.753 0.000 2.326 128 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 128 H C 2.295 177.282 175.328 -0.569 0.000 1.081 128 H CA 1.510 56.953 56.048 -1.008 0.000 1.334 128 H CB 0.180 29.364 29.762 -0.964 0.000 1.385 128 H HN 0.132 nan 8.280 nan 0.000 0.504 129 Q N 0.689 120.161 119.800 -0.548 0.000 2.181 129 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 129 Q C 1.937 177.720 176.000 -0.360 0.000 0.980 129 Q CA 1.596 57.126 55.803 -0.454 0.000 0.862 129 Q CB -0.181 28.336 28.738 -0.369 0.000 0.905 129 Q HN 0.723 nan 8.270 nan 0.000 0.429 130 E N -0.808 119.200 120.200 -0.320 0.000 2.478 130 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 130 E C 0.714 177.165 176.600 -0.249 0.000 1.046 130 E CA 0.381 56.638 56.400 -0.238 0.000 0.870 130 E CB 0.043 29.630 29.700 -0.188 0.000 0.818 130 E HN 0.518 nan 8.360 nan 0.000 0.527 131 G N 1.654 110.243 108.800 -0.352 0.000 2.136 131 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 131 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 131 G C 0.774 175.535 174.900 -0.232 0.000 0.989 131 G CA 0.531 45.448 45.100 -0.305 0.000 0.682 131 G HN 0.240 nan 8.290 nan 0.000 0.522 132 K N -0.960 119.291 120.400 -0.248 0.000 2.365 132 K HA 0.367 4.687 4.320 -0.000 0.000 0.197 132 K C 0.668 177.262 176.600 -0.011 0.000 1.042 132 K CA 1.092 57.299 56.287 -0.134 0.000 0.987 132 K CB 0.120 32.538 32.500 -0.137 0.000 0.779 132 K HN 0.783 nan 8.250 nan 0.000 0.484 133 F N -4.472 115.416 119.950 -0.103 0.000 2.654 133 F HA 0.308 4.835 4.527 -0.000 0.000 0.308 133 F C 0.267 176.129 175.800 0.104 0.000 1.108 133 F CA -1.307 56.682 58.000 -0.018 0.000 0.957 133 F CB 0.841 39.824 39.000 -0.028 0.000 1.309 133 F HN -0.425 nan 8.300 nan 0.000 0.446 134 V N 0.170 120.289 119.914 0.341 0.000 2.341 134 V HA 0.137 4.257 4.120 -0.000 0.000 0.240 134 V C 0.417 176.720 176.094 0.349 0.000 1.035 134 V CA 0.956 63.414 62.300 0.262 0.000 1.033 134 V CB -0.282 31.634 31.823 0.154 0.000 0.678 134 V HN 0.783 nan 8.190 nan 0.000 0.464 135 E N -0.008 120.385 120.200 0.322 0.000 2.207 135 E HA 0.497 4.847 4.350 -0.000 0.000 0.270 135 E C -1.403 175.272 176.600 0.126 0.000 0.927 135 E CA -0.799 55.712 56.400 0.184 0.000 0.799 135 E CB 2.479 32.189 29.700 0.018 0.000 1.172 135 E HN 0.110 nan 8.360 nan 0.000 0.404 136 L N 1.594 122.836 121.223 0.031 0.000 2.307 136 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 136 L C -0.171 176.484 176.870 -0.358 0.000 1.051 136 L CA 0.195 54.906 54.840 -0.215 0.000 0.804 136 L CB 1.270 43.304 42.059 -0.041 0.000 1.197 136 L HN 0.576 nan 8.230 nan 0.000 0.431 137 G N 4.892 113.348 108.800 -0.572 0.000 2.569 137 G HA2 0.685 4.645 3.960 -0.000 0.000 0.300 137 G HA3 0.685 4.645 3.960 -0.000 0.000 0.300 137 G C -1.674 173.027 174.900 -0.331 0.000 1.269 137 G CA -0.727 44.021 45.100 -0.586 0.000 0.959 137 G HN 0.636 nan 8.290 nan 0.000 0.478 138 L N 0.118 121.232 121.223 -0.181 0.000 2.341 138 L HA 0.790 5.130 4.340 -0.000 0.000 0.267 138 L C -0.052 176.625 176.870 -0.321 0.000 1.009 138 L CA -0.971 53.737 54.840 -0.220 0.000 0.819 138 L CB 2.430 44.293 42.059 -0.327 0.000 1.323 138 L HN 0.541 nan 8.230 nan 0.000 0.425 139 S N 0.989 116.565 115.700 -0.206 0.000 2.575 139 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 139 S C -0.245 174.377 174.600 0.037 0.000 1.139 139 S CA -0.464 57.547 58.200 -0.315 0.000 0.954 139 S CB 0.780 63.802 63.200 -0.296 0.000 1.054 139 S HN 0.791 nan 8.310 nan 0.000 0.483 140 N N 1.173 119.971 118.700 0.163 0.000 2.850 140 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 140 N C -1.275 174.383 175.510 0.246 0.000 1.060 140 N CA 0.946 54.187 53.050 0.318 0.000 0.825 140 N CB -1.563 37.047 38.487 0.205 0.000 1.132 140 N HN 0.617 nan 8.380 nan 0.000 0.564 141 Y N 0.906 121.377 120.300 0.285 0.000 2.299 141 Y HA 0.541 5.091 4.550 -0.000 0.000 0.326 141 Y C 1.174 177.242 175.900 0.280 0.000 1.164 141 Y CA -0.104 58.110 58.100 0.191 0.000 1.234 141 Y CB 0.884 39.396 38.460 0.087 0.000 1.219 141 Y HN 0.151 nan 8.280 nan 0.000 0.497 142 A N 1.327 124.156 122.820 0.015 0.000 2.366 142 A HA 0.242 4.562 4.320 -0.000 0.000 0.249 142 A C 1.431 178.956 177.584 -0.097 0.000 1.084 142 A CA 0.155 52.041 52.037 -0.251 0.000 0.794 142 A CB -0.034 18.428 19.000 -0.896 0.000 1.034 142 A HN 0.972 nan 8.150 nan 0.000 0.491 143 S N 1.297 117.066 115.700 0.115 0.000 2.374 143 S HA -0.220 4.249 4.470 -0.000 0.000 0.227 143 S C 1.703 176.362 174.600 0.097 0.000 1.037 143 S CA 1.892 60.168 58.200 0.127 0.000 1.024 143 S CB -0.800 62.505 63.200 0.175 0.000 0.861 143 S HN 1.046 nan 8.310 nan 0.000 0.456 144 W N 1.867 123.193 121.300 0.044 0.000 2.402 144 W HA 0.086 4.746 4.660 -0.000 0.000 0.286 144 W C 1.413 177.961 176.519 0.049 0.000 1.221 144 W CA 0.874 58.239 57.345 0.033 0.000 1.257 144 W CB -0.735 28.720 29.460 -0.009 0.000 1.120 144 W HN 0.401 nan 8.180 nan 0.000 0.551 145 E N 1.226 121.099 120.200 -0.546 0.000 2.107 145 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 145 E C 2.438 178.955 176.600 -0.138 0.000 0.982 145 E CA 1.417 57.563 56.400 -0.424 0.000 0.809 145 E CB -0.265 29.116 29.700 -0.532 0.000 0.756 145 E HN 0.057 nan 8.360 nan 0.000 0.459 146 V N 1.735 121.596 119.914 -0.088 0.000 2.287 146 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 146 V C 2.408 178.361 176.094 -0.235 0.000 1.053 146 V CA 1.959 64.198 62.300 -0.101 0.000 1.027 146 V CB -0.807 31.025 31.823 0.016 0.000 0.646 146 V HN 0.321 nan 8.190 nan 0.000 0.447 147 A N -0.390 122.331 122.820 -0.165 0.000 1.908 147 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 147 A C 2.314 179.779 177.584 -0.199 0.000 1.181 147 A CA 2.110 53.976 52.037 -0.286 0.000 0.627 147 A CB -0.553 18.530 19.000 0.139 0.000 0.818 147 A HN 0.653 nan 8.150 nan 0.000 0.445 148 E N -0.301 119.883 120.200 -0.027 0.000 2.077 148 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 148 E C 1.889 178.466 176.600 -0.038 0.000 0.989 148 E CA 1.263 57.679 56.400 0.027 0.000 0.800 148 E CB -0.214 29.555 29.700 0.114 0.000 0.746 148 E HN 0.668 nan 8.360 nan 0.000 0.452 149 I N 0.462 120.974 120.570 -0.097 0.000 2.163 149 I HA -0.337 3.832 4.170 -0.000 0.000 0.240 149 I C 2.586 178.631 176.117 -0.121 0.000 1.081 149 I CA 0.868 62.109 61.300 -0.099 0.000 1.353 149 I CB -0.223 37.667 38.000 -0.182 0.000 1.054 149 I HN 0.343 nan 8.210 nan 0.000 0.407 150 C N 0.227 119.364 119.300 -0.271 0.000 2.429 150 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 150 C C 2.989 177.894 174.990 -0.141 0.000 1.262 150 C CA 1.548 60.397 59.018 -0.280 0.000 1.733 150 C CB -1.238 26.106 27.740 -0.660 0.000 2.010 150 C HN 0.529 nan 8.230 nan 0.000 0.483 151 T N 1.411 115.884 114.554 -0.135 0.000 2.746 151 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 151 T C 1.749 176.438 174.700 -0.019 0.000 1.039 151 T CA 1.183 63.290 62.100 0.013 0.000 1.142 151 T CB -0.302 68.607 68.868 0.069 0.000 0.866 151 T HN 0.461 nan 8.240 nan 0.000 0.444 152 L N 0.410 121.619 121.223 -0.024 0.000 2.046 152 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 152 L C 2.915 179.709 176.870 -0.125 0.000 1.077 152 L CA 0.991 55.804 54.840 -0.044 0.000 0.747 152 L CB -0.608 41.489 42.059 0.064 0.000 0.896 152 L HN 0.393 nan 8.230 nan 0.000 0.432 153 C N -0.395 118.905 119.300 -0.000 0.000 2.413 153 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 153 C C 2.849 177.758 174.990 -0.134 0.000 1.236 153 C CA 0.900 59.930 59.018 0.021 0.000 1.735 153 C CB -0.671 27.134 27.740 0.109 0.000 2.031 153 C HN 0.428 nan 8.230 nan 0.000 0.474 154 K N 1.366 121.716 120.400 -0.083 0.000 2.032 154 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 154 K C 2.273 178.786 176.600 -0.145 0.000 1.048 154 K CA 2.050 58.291 56.287 -0.077 0.000 0.927 154 K CB -0.199 32.297 32.500 -0.006 0.000 0.712 154 K HN 0.626 nan 8.250 nan 0.000 0.441 155 S N 0.300 115.899 115.700 -0.167 0.000 2.423 155 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 155 S C 1.266 175.670 174.600 -0.328 0.000 1.014 155 S CA 1.031 59.113 58.200 -0.195 0.000 0.965 155 S CB -0.211 62.898 63.200 -0.150 0.000 0.785 155 S HN 0.305 nan 8.310 nan 0.000 0.495 156 N N 1.142 119.500 118.700 -0.571 0.000 2.270 156 N HA 0.182 4.921 4.740 -0.000 0.000 0.198 156 N C 0.977 175.966 175.510 -0.869 0.000 1.117 156 N CA 0.552 53.049 53.050 -0.922 0.000 0.845 156 N CB 0.461 37.797 38.487 -1.919 0.000 0.980 156 N HN 0.646 nan 8.380 nan 0.000 0.486 157 G N 1.098 109.591 108.800 -0.512 0.000 2.249 157 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.273 157 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.273 157 G C -0.411 174.270 174.900 -0.365 0.000 1.036 157 G CA -0.043 44.862 45.100 -0.325 0.000 0.824 157 G HN 0.269 nan 8.290 nan 0.000 0.504 158 W N -0.682 120.392 121.300 -0.377 0.000 2.448 158 W HA 0.653 5.313 4.660 -0.000 0.000 0.339 158 W C 0.968 177.341 176.519 -0.243 0.000 1.124 158 W CA -2.646 54.366 57.345 -0.555 0.000 1.262 158 W CB 0.347 29.642 29.460 -0.274 0.000 1.251 158 W HN 0.202 nan 8.180 nan 0.000 0.597 159 I N 3.706 124.393 120.570 0.195 0.000 2.826 159 I HA -0.107 4.063 4.170 -0.000 0.000 0.295 159 I C 0.164 176.330 176.117 0.081 0.000 1.213 159 I CA 0.115 61.477 61.300 0.103 0.000 1.436 159 I CB 0.276 38.240 38.000 -0.060 0.000 1.348 159 I HN 0.073 nan 8.210 nan 0.000 0.570 160 L N 9.377 130.619 121.223 0.031 0.000 2.395 160 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 160 L C -1.999 174.860 176.870 -0.018 0.000 1.133 160 L CA -1.729 53.117 54.840 0.011 0.000 0.812 160 L CB 0.362 42.427 42.059 0.011 0.000 1.125 160 L HN 0.505 nan 8.230 nan 0.000 0.452 161 P HA 0.081 nan 4.420 nan 0.000 0.275 161 P C 0.079 177.340 177.300 -0.064 0.000 1.227 161 P CA -0.162 62.880 63.100 -0.096 0.000 0.781 161 P CB 0.993 32.606 31.700 -0.145 0.000 0.906 162 T N -1.318 113.184 114.554 -0.088 0.000 3.040 162 T HA 0.270 4.620 4.350 -0.000 0.000 0.266 162 T C 0.381 175.027 174.700 -0.090 0.000 1.005 162 T CA -0.109 61.957 62.100 -0.057 0.000 0.906 162 T CB 0.000 68.844 68.868 -0.040 0.000 1.082 162 T HN 0.187 nan 8.240 nan 0.000 0.531 163 V N 1.352 121.164 119.914 -0.171 0.000 2.709 163 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 163 V C -1.702 174.329 176.094 -0.105 0.000 1.062 163 V CA -1.358 60.794 62.300 -0.245 0.000 0.901 163 V CB 2.059 33.559 31.823 -0.538 0.000 1.003 163 V HN 0.390 nan 8.190 nan 0.000 0.425 164 Y N 3.123 123.353 120.300 -0.118 0.000 2.341 164 Y HA 0.563 5.113 4.550 -0.000 0.000 0.338 164 Y C -0.061 175.724 175.900 -0.191 0.000 0.965 164 Y CA -0.395 57.686 58.100 -0.030 0.000 1.108 164 Y CB 1.871 40.383 38.460 0.087 0.000 1.180 164 Y HN 0.704 nan 8.280 nan 0.000 0.458 165 Q N 4.650 124.238 119.800 -0.354 0.000 2.372 165 Q HA 0.641 4.981 4.340 -0.000 0.000 0.259 165 Q C -0.998 174.935 176.000 -0.110 0.000 0.993 165 Q CA -0.638 55.004 55.803 -0.268 0.000 0.854 165 Q CB 1.019 29.527 28.738 -0.383 0.000 1.231 165 Q HN 0.984 nan 8.270 nan 0.000 0.462 166 G N 3.051 111.770 108.800 -0.135 0.000 2.574 166 G HA2 0.410 4.370 3.960 -0.000 0.000 0.299 166 G HA3 0.410 4.370 3.960 -0.000 0.000 0.299 166 G C -1.165 173.581 174.900 -0.257 0.000 1.298 166 G CA -0.897 44.336 45.100 0.221 0.000 0.952 166 G HN 0.667 nan 8.290 nan 0.000 0.477 167 M N 1.746 121.066 119.600 -0.466 0.000 2.268 167 M HA 0.399 4.879 4.480 -0.000 0.000 0.349 167 M C -1.608 174.747 176.300 0.091 0.000 1.485 167 M CA -0.040 54.951 55.300 -0.516 0.000 1.094 167 M CB 0.200 32.699 32.600 -0.169 0.000 1.843 167 M HN 0.536 nan 8.290 nan 0.000 0.460 168 Y N 5.488 125.765 120.300 -0.038 0.000 2.376 168 Y HA 0.407 4.957 4.550 -0.000 0.000 0.321 168 Y C -1.623 174.294 175.900 0.027 0.000 1.189 168 Y CA -1.385 56.733 58.100 0.029 0.000 1.069 168 Y CB 1.059 39.599 38.460 0.133 0.000 1.292 168 Y HN 0.901 nan 8.280 nan 0.000 0.430 169 N N 2.001 120.605 118.700 -0.160 0.000 3.106 169 N HA 0.604 5.343 4.740 -0.000 0.000 0.253 169 N C -0.041 175.056 175.510 -0.689 0.000 1.506 169 N CA -0.392 52.456 53.050 -0.337 0.000 0.876 169 N CB 0.575 38.950 38.487 -0.185 0.000 1.452 169 N HN 0.461 nan 8.380 nan 0.000 0.542 170 A N -0.805 121.417 122.820 -0.997 0.000 2.032 170 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 170 A C 1.389 178.447 177.584 -0.878 0.000 1.165 170 A CA 2.349 53.313 52.037 -1.788 0.000 0.645 170 A CB -1.337 16.564 19.000 -1.832 0.000 0.807 170 A HN 0.869 nan 8.150 nan 0.000 0.453 171 T N -4.429 109.901 114.554 -0.374 0.000 3.085 171 T HA 0.307 4.657 4.350 -0.000 0.000 0.264 171 T C 0.130 174.906 174.700 0.125 0.000 1.019 171 T CA 0.427 62.523 62.100 -0.006 0.000 0.910 171 T CB 0.186 69.090 68.868 0.060 0.000 1.059 171 T HN 0.111 nan 8.240 nan 0.000 0.542 172 T N 2.465 116.942 114.554 -0.129 0.000 3.077 172 T HA 0.423 4.773 4.350 -0.000 0.000 0.359 172 T C 0.171 174.744 174.700 -0.211 0.000 1.108 172 T CA -0.763 61.335 62.100 -0.005 0.000 1.170 172 T CB 0.951 69.945 68.868 0.209 0.000 1.045 172 T HN 0.216 nan 8.240 nan 0.000 0.505 173 R N 1.065 121.113 120.500 -0.754 0.000 2.616 173 R HA 0.212 4.552 4.340 -0.000 0.000 0.427 173 R C 1.703 177.799 176.300 -0.341 0.000 1.030 173 R CA -0.305 55.419 56.100 -0.626 0.000 1.133 173 R CB 0.514 30.091 30.300 -1.205 0.000 1.444 173 R HN 0.462 nan 8.270 nan 0.000 0.578 174 Q N 1.598 121.384 119.800 -0.024 0.000 2.181 174 Q HA -0.138 4.201 4.340 -0.000 0.000 0.205 174 Q C 1.902 177.916 176.000 0.024 0.000 0.980 174 Q CA 2.136 58.059 55.803 0.200 0.000 0.862 174 Q CB 0.121 29.096 28.738 0.396 0.000 0.905 174 Q HN 0.333 nan 8.270 nan 0.000 0.429 175 V N -1.799 117.953 119.914 -0.271 0.000 2.660 175 V HA -0.252 3.868 4.120 -0.000 0.000 0.257 175 V C 1.619 177.382 176.094 -0.552 0.000 1.088 175 V CA 2.081 63.972 62.300 -0.683 0.000 1.106 175 V CB -0.749 30.550 31.823 -0.873 0.000 0.686 175 V HN 0.302 nan 8.190 nan 0.000 0.481 176 E N 1.285 121.233 120.200 -0.419 0.000 2.077 176 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 176 E C 2.447 178.945 176.600 -0.169 0.000 0.989 176 E CA 1.416 57.623 56.400 -0.323 0.000 0.800 176 E CB -0.405 29.174 29.700 -0.201 0.000 0.746 176 E HN 0.722 nan 8.360 nan 0.000 0.452 177 A N 1.017 123.797 122.820 -0.066 0.000 1.877 177 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 177 A C 1.818 179.400 177.584 -0.004 0.000 1.186 177 A CA 1.685 53.726 52.037 0.005 0.000 0.620 177 A CB -0.125 18.925 19.000 0.084 0.000 0.822 177 A HN 0.161 nan 8.150 nan 0.000 0.443 178 E N -2.148 118.051 120.200 -0.002 0.000 2.399 178 E HA 0.121 4.470 4.350 -0.000 0.000 0.206 178 E C 1.780 178.364 176.600 -0.027 0.000 0.812 178 E CA 0.184 56.598 56.400 0.024 0.000 1.138 178 E CB -0.050 29.714 29.700 0.108 0.000 1.140 178 E HN 0.357 nan 8.360 nan 0.000 0.536 179 L N 1.346 122.492 121.223 -0.129 0.000 2.005 179 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 179 L C 1.984 178.703 176.870 -0.251 0.000 1.072 179 L CA 1.465 56.159 54.840 -0.244 0.000 0.744 179 L CB -0.312 41.374 42.059 -0.622 0.000 0.895 179 L HN 0.068 nan 8.230 nan 0.000 0.433 180 L N 0.025 121.043 121.223 -0.341 0.000 2.012 180 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 180 L C -0.271 176.518 176.870 -0.135 0.000 1.073 180 L CA 2.226 56.886 54.840 -0.300 0.000 0.748 180 L CB -2.397 39.428 42.059 -0.391 0.000 0.891 180 L HN 0.230 nan 8.230 nan 0.000 0.431 181 P HA -0.146 nan 4.420 nan 0.000 0.218 181 P C 2.116 179.434 177.300 0.030 0.000 1.148 181 P CA 1.245 64.326 63.100 -0.031 0.000 0.822 181 P CB -0.168 31.513 31.700 -0.031 0.000 0.784 182 C N -0.936 118.396 119.300 0.053 0.000 2.429 182 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 182 C C 2.548 177.696 174.990 0.263 0.000 1.262 182 C CA 0.699 59.828 59.018 0.185 0.000 1.733 182 C CB -1.825 26.024 27.740 0.182 0.000 2.010 182 C HN 0.080 nan 8.230 nan 0.000 0.483 183 L N 0.008 121.308 121.223 0.129 0.000 2.109 183 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 183 L C 2.900 179.847 176.870 0.128 0.000 1.086 183 L CA 1.271 56.197 54.840 0.144 0.000 0.760 183 L CB -0.713 41.390 42.059 0.073 0.000 0.910 183 L HN 0.238 nan 8.230 nan 0.000 0.437 184 R N -0.621 119.922 120.500 0.073 0.000 2.081 184 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 184 R C 2.324 178.646 176.300 0.037 0.000 1.131 184 R CA 1.390 57.516 56.100 0.043 0.000 0.960 184 R CB -0.517 29.793 30.300 0.015 0.000 0.856 184 R HN 0.345 nan 8.270 nan 0.000 0.436 185 H N -1.317 117.716 119.070 -0.062 0.000 2.357 185 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 185 H C 0.892 176.049 175.328 -0.284 0.000 1.082 185 H CA 1.706 57.630 56.048 -0.206 0.000 1.342 185 H CB 0.013 29.576 29.762 -0.331 0.000 1.389 185 H HN 0.149 nan 8.280 nan 0.000 0.511 186 F N -0.624 119.308 119.950 -0.029 0.000 2.765 186 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 186 F C 1.714 177.481 175.800 -0.056 0.000 1.111 186 F CA 0.673 58.630 58.000 -0.071 0.000 1.359 186 F CB 0.555 39.577 39.000 0.036 0.000 1.097 186 F HN 0.380 nan 8.300 nan 0.000 0.577 187 G N 1.062 109.915 108.800 0.088 0.000 2.165 187 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 187 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 187 G C -0.440 174.505 174.900 0.074 0.000 1.035 187 G CA -0.493 44.638 45.100 0.053 0.000 0.744 187 G HN 0.153 nan 8.290 nan 0.000 0.501 188 L N 0.627 121.912 121.223 0.103 0.000 2.322 188 L HA 0.694 5.034 4.340 -0.000 0.000 0.279 188 L C 1.163 178.099 176.870 0.109 0.000 1.036 188 L CA -0.958 53.938 54.840 0.094 0.000 0.807 188 L CB 1.295 43.430 42.059 0.126 0.000 1.226 188 L HN 0.455 nan 8.230 nan 0.000 0.433 189 R N 1.801 122.355 120.500 0.089 0.000 2.500 189 R HA 0.550 4.889 4.340 -0.000 0.000 0.277 189 R C -1.163 175.252 176.300 0.192 0.000 1.026 189 R CA -0.491 55.699 56.100 0.151 0.000 1.058 189 R CB 0.937 31.335 30.300 0.164 0.000 1.078 189 R HN 0.408 nan 8.270 nan 0.000 0.509 190 F N 2.347 122.397 119.950 0.165 0.000 2.467 190 F HA 0.403 4.930 4.527 -0.000 0.000 0.336 190 F C -1.458 174.611 175.800 0.448 0.000 1.123 190 F CA -0.979 57.152 58.000 0.219 0.000 0.964 190 F CB 1.252 40.314 39.000 0.102 0.000 1.136 190 F HN 0.390 nan 8.300 nan 0.000 0.447 191 Y N 4.673 124.712 120.300 -0.435 0.000 2.328 191 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 191 Y C 0.096 175.751 175.900 -0.408 0.000 0.966 191 Y CA -1.998 55.965 58.100 -0.229 0.000 1.136 191 Y CB 1.259 39.680 38.460 -0.064 0.000 1.170 191 Y HN 0.710 nan 8.280 nan 0.000 0.470 192 A N 5.311 128.176 122.820 0.074 0.000 2.276 192 A HA 0.564 4.884 4.320 -0.000 0.000 0.300 192 A C -0.837 176.839 177.584 0.153 0.000 1.235 192 A CA -0.494 51.643 52.037 0.167 0.000 0.867 192 A CB -0.379 18.843 19.000 0.369 0.000 1.137 192 A HN 0.668 nan 8.150 nan 0.000 0.527 193 Y N 1.004 121.375 120.300 0.118 0.000 2.519 193 Y HA 0.520 5.070 4.550 -0.000 0.000 0.324 193 Y C 0.426 176.431 175.900 0.176 0.000 1.214 193 Y CA -1.412 56.754 58.100 0.109 0.000 1.260 193 Y CB 0.472 38.978 38.460 0.077 0.000 1.311 193 Y HN 0.824 nan 8.280 nan 0.000 0.505 194 N N 0.625 119.606 118.700 0.468 0.000 2.740 194 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 194 N C -2.237 173.365 175.510 0.154 0.000 1.062 194 N CA 0.392 53.663 53.050 0.369 0.000 0.704 194 N CB -0.493 38.322 38.487 0.547 0.000 0.968 194 N HN 0.645 nan 8.380 nan 0.000 0.547 195 P HA -0.106 nan 4.420 nan 0.000 0.230 195 P C 0.722 178.016 177.300 -0.011 0.000 1.158 195 P CA 1.000 64.115 63.100 0.024 0.000 0.769 195 P CB 0.252 31.966 31.700 0.023 0.000 0.807 196 L N -1.305 119.924 121.223 0.012 0.000 3.014 196 L HA 0.437 4.777 4.340 -0.000 0.000 0.263 196 L C 0.649 177.474 176.870 -0.074 0.000 1.207 196 L CA -0.310 54.524 54.840 -0.010 0.000 1.017 196 L CB -0.300 41.788 42.059 0.048 0.000 1.360 196 L HN -0.141 nan 8.230 nan 0.000 0.560 197 A N 0.376 123.079 122.820 -0.196 0.000 2.687 197 A HA -0.138 4.182 4.320 -0.000 0.000 0.299 197 A C 1.432 178.912 177.584 -0.173 0.000 1.497 197 A CA 0.835 52.443 52.037 -0.714 0.000 0.751 197 A CB -1.914 16.505 19.000 -0.969 0.000 1.048 197 A HN 1.064 nan 8.150 nan 0.000 0.464 198 G N -2.292 106.637 108.800 0.215 0.000 2.155 198 G HA2 0.224 4.184 3.960 -0.000 0.000 0.257 198 G HA3 0.224 4.184 3.960 -0.000 0.000 0.257 198 G C 1.168 176.241 174.900 0.288 0.000 0.983 198 G CA 1.031 46.297 45.100 0.277 0.000 0.676 198 G HN 3.010 nan 8.290 nan 0.000 0.528 199 G N -1.743 107.233 108.800 0.294 0.000 2.253 199 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.209 199 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.209 199 G C 1.112 176.243 174.900 0.384 0.000 0.997 199 G CA 0.679 45.995 45.100 0.360 0.000 0.640 199 G HN 1.281 nan 8.290 nan 0.000 0.496 200 L N 0.846 122.249 121.223 0.300 0.000 2.079 200 L HA 0.231 4.571 4.340 -0.000 0.000 0.210 200 L C 2.437 179.239 176.870 -0.113 0.000 1.081 200 L CA 2.080 56.906 54.840 -0.023 0.000 0.752 200 L CB -0.194 41.613 42.059 -0.419 0.000 0.896 200 L HN 0.409 nan 8.230 nan 0.000 0.433 201 L N -0.936 120.234 121.223 -0.089 0.000 2.645 201 L HA -0.017 4.322 4.340 -0.000 0.000 0.235 201 L C 1.924 178.806 176.870 0.019 0.000 1.150 201 L CA 0.675 55.481 54.840 -0.055 0.000 0.911 201 L CB -0.847 41.190 42.059 -0.037 0.000 1.077 201 L HN 0.404 nan 8.230 nan 0.000 0.438 202 T N -4.302 110.274 114.554 0.036 0.000 3.055 202 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 202 T C 1.661 176.367 174.700 0.010 0.000 1.111 202 T CA 0.590 62.709 62.100 0.032 0.000 1.118 202 T CB 0.089 68.974 68.868 0.029 0.000 0.909 202 T HN 0.431 nan 8.240 nan 0.000 0.501 203 G N 2.621 111.421 108.800 0.001 0.000 2.155 203 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.257 203 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.257 203 G C 0.715 175.612 174.900 -0.004 0.000 0.983 203 G CA 0.718 45.820 45.100 0.005 0.000 0.676 203 G HN 0.833 nan 8.290 nan 0.000 0.528 204 K N -1.082 119.268 120.400 -0.084 0.000 2.486 204 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 204 K C 0.585 177.043 176.600 -0.237 0.000 1.033 204 K CA 0.373 56.536 56.287 -0.206 0.000 1.004 204 K CB 0.100 32.403 32.500 -0.329 0.000 0.798 204 K HN 0.422 nan 8.250 nan 0.000 0.495 205 Y N 1.503 121.876 120.300 0.123 0.000 2.650 205 Y HA 0.392 4.942 4.550 -0.000 0.000 0.331 205 Y C -0.377 175.594 175.900 0.119 0.000 1.082 205 Y CA -1.175 57.027 58.100 0.169 0.000 1.171 205 Y CB 1.605 40.189 38.460 0.205 0.000 1.326 205 Y HN -0.103 nan 8.280 nan 0.000 0.513 206 K N -1.254 119.236 120.400 0.151 0.000 2.508 206 K HA 0.308 4.628 4.320 -0.000 0.000 0.260 206 K C -0.400 175.811 176.600 -0.648 0.000 0.949 206 K CA -0.897 55.237 56.287 -0.256 0.000 0.834 206 K CB 1.295 33.750 32.500 -0.075 0.000 1.365 206 K HN 0.652 nan 8.250 nan 0.000 0.437 207 Y N 1.828 121.327 120.300 -1.335 0.000 2.193 207 Y HA -0.258 4.292 4.550 -0.000 0.000 0.285 207 Y C 1.668 177.536 175.900 -0.054 0.000 1.166 207 Y CA 2.230 59.690 58.100 -1.066 0.000 1.181 207 Y CB 0.359 38.384 38.460 -0.726 0.000 0.976 207 Y HN 0.758 nan 8.280 nan 0.000 0.520 208 E N -0.877 119.297 120.200 -0.043 0.000 2.502 208 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 208 E C 1.037 177.624 176.600 -0.021 0.000 1.062 208 E CA 0.780 57.160 56.400 -0.034 0.000 0.867 208 E CB -0.401 29.308 29.700 0.015 0.000 0.888 208 E HN 0.553 nan 8.360 nan 0.000 0.510 209 D N 2.589 123.037 120.400 0.081 0.000 2.271 209 D HA -0.207 4.433 4.640 -0.000 0.000 0.207 209 D C 1.836 177.996 176.300 -0.233 0.000 0.983 209 D CA 1.580 55.599 54.000 0.033 0.000 0.878 209 D CB -0.108 40.868 40.800 0.293 0.000 0.920 209 D HN 0.561 nan 8.370 nan 0.000 0.479 210 K N 0.433 120.744 120.400 -0.149 0.000 2.211 210 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 210 K C 0.860 177.331 176.600 -0.216 0.000 1.050 210 K CA 1.174 57.297 56.287 -0.272 0.000 0.945 210 K CB 0.190 32.420 32.500 -0.452 0.000 0.732 210 K HN -0.099 nan 8.250 nan 0.000 0.451 211 D N 0.264 120.559 120.400 -0.175 0.000 2.327 211 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 211 D C 1.335 177.560 176.300 -0.124 0.000 0.989 211 D CA 0.900 54.825 54.000 -0.125 0.000 0.873 211 D CB 0.785 41.534 40.800 -0.085 0.000 0.955 211 D HN 0.445 nan 8.370 nan 0.000 0.515 212 G N 0.526 109.238 108.800 -0.148 0.000 2.727 212 G HA2 0.017 3.976 3.960 -0.000 0.000 0.212 212 G HA3 0.017 3.976 3.960 -0.000 0.000 0.212 212 G C 1.233 176.035 174.900 -0.163 0.000 2.076 212 G CA -0.074 44.953 45.100 -0.121 0.000 0.744 212 G HN -0.050 nan 8.290 nan 0.000 0.775 213 K N 0.258 120.566 120.400 -0.154 0.000 2.074 213 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 213 K C 0.538 176.975 176.600 -0.272 0.000 1.048 213 K CA 1.181 57.377 56.287 -0.152 0.000 0.926 213 K CB -0.192 32.256 32.500 -0.086 0.000 0.713 213 K HN 0.390 nan 8.250 nan 0.000 0.444 214 Q N 0.178 119.640 119.800 -0.563 0.000 2.439 214 Q HA -0.130 4.210 4.340 -0.000 0.000 0.325 214 Q C -2.429 173.229 176.000 -0.571 0.000 1.372 214 Q CA -0.253 54.887 55.803 -1.104 0.000 0.909 214 Q CB -1.341 26.996 28.738 -0.669 0.000 1.167 214 Q HN 0.336 nan 8.270 nan 0.000 0.418 215 P HA 0.045 nan 4.420 nan 0.000 0.267 215 P C 0.216 177.674 177.300 0.264 0.000 1.209 215 P CA 0.093 63.234 63.100 0.069 0.000 0.763 215 P CB 0.681 32.506 31.700 0.208 0.000 0.816 216 V N 2.188 122.211 119.914 0.182 0.000 2.694 216 V HA 0.488 4.607 4.120 -0.000 0.000 0.306 216 V C 1.218 177.452 176.094 0.233 0.000 1.054 216 V CA 0.824 63.242 62.300 0.197 0.000 1.161 216 V CB -0.669 31.222 31.823 0.112 0.000 0.916 216 V HN 1.068 nan 8.190 nan 0.000 0.490 217 G N 3.368 112.295 108.800 0.213 0.000 2.356 217 G HA2 0.203 4.163 3.960 -0.000 0.000 0.266 217 G HA3 0.203 4.163 3.960 -0.000 0.000 0.266 217 G C -0.025 174.922 174.900 0.079 0.000 1.312 217 G CA -0.112 45.093 45.100 0.176 0.000 0.922 217 G HN 0.703 nan 8.290 nan 0.000 0.480 218 R N -0.467 120.028 120.500 -0.009 0.000 2.119 218 R HA 0.050 4.390 4.340 -0.000 0.000 0.246 218 R C 2.015 178.020 176.300 -0.492 0.000 1.146 218 R CA 2.549 58.426 56.100 -0.373 0.000 0.962 218 R CB -0.702 29.219 30.300 -0.632 0.000 0.863 218 R HN 0.419 nan 8.270 nan 0.000 0.442 219 F N -2.153 117.717 119.950 -0.133 0.000 2.727 219 F HA 0.313 4.839 4.527 -0.000 0.000 0.302 219 F C -0.294 174.864 175.800 -1.070 0.000 1.097 219 F CA -0.172 57.520 58.000 -0.513 0.000 1.330 219 F CB 0.501 39.118 39.000 -0.639 0.000 1.084 219 F HN -0.198 nan 8.300 nan 0.000 0.578 220 F N -0.426 119.561 119.950 0.060 0.000 2.607 220 F HA 0.571 5.098 4.527 -0.000 0.000 0.322 220 F C 0.642 176.444 175.800 0.004 0.000 1.176 220 F CA -1.116 56.884 58.000 0.000 0.000 0.977 220 F CB 1.744 40.739 39.000 -0.009 0.000 1.242 220 F HN -0.092 nan 8.300 nan 0.000 0.465 221 G N 2.369 111.243 108.800 0.123 0.000 2.201 221 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 221 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 221 G C -0.384 174.536 174.900 0.035 0.000 0.994 221 G CA 0.035 45.183 45.100 0.079 0.000 0.644 221 G HN 0.941 nan 8.290 nan 0.000 0.508 222 N N -0.904 117.806 118.700 0.017 0.000 2.545 222 N HA 0.599 5.339 4.740 -0.000 0.000 0.289 222 N C 0.660 176.185 175.510 0.024 0.000 1.279 222 N CA -0.567 52.493 53.050 0.018 0.000 0.824 222 N CB 0.461 38.952 38.487 0.006 0.000 1.395 222 N HN -0.151 nan 8.380 nan 0.000 0.526 223 N N -0.908 117.826 118.700 0.057 0.000 2.396 223 N HA -0.005 4.735 4.740 -0.000 0.000 0.180 223 N C -0.098 175.406 175.510 -0.012 0.000 1.028 223 N CA 0.715 53.778 53.050 0.023 0.000 0.893 223 N CB -0.236 38.273 38.487 0.036 0.000 0.967 223 N HN 0.640 nan 8.380 nan 0.000 0.440 224 W N 0.904 122.149 121.300 -0.092 0.000 3.290 224 W HA 0.418 5.078 4.660 -0.000 0.000 0.287 224 W C 1.910 178.416 176.519 -0.022 0.000 1.288 224 W CA -0.321 56.988 57.345 -0.060 0.000 1.725 224 W CB -0.217 29.230 29.460 -0.021 0.000 1.103 224 W HN -0.010 nan 8.180 nan 0.000 0.670 225 A N 0.349 123.208 122.820 0.065 0.000 1.883 225 A HA -0.277 4.042 4.320 -0.000 0.000 0.217 225 A C 1.868 179.423 177.584 -0.049 0.000 1.186 225 A CA 2.210 54.223 52.037 -0.041 0.000 0.624 225 A CB -0.595 18.331 19.000 -0.123 0.000 0.822 225 A HN 0.267 nan 8.150 nan 0.000 0.444 226 E N -0.278 119.872 120.200 -0.084 0.000 2.110 226 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 226 E C 1.943 178.492 176.600 -0.084 0.000 0.988 226 E CA 2.033 58.373 56.400 -0.101 0.000 0.804 226 E CB -0.627 28.999 29.700 -0.123 0.000 0.745 226 E HN 0.511 nan 8.360 nan 0.000 0.458 227 T N -0.309 114.179 114.554 -0.110 0.000 2.684 227 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 227 T C 1.352 175.983 174.700 -0.115 0.000 1.036 227 T CA 1.587 63.597 62.100 -0.150 0.000 1.148 227 T CB -0.581 68.128 68.868 -0.265 0.000 0.863 227 T HN 0.248 nan 8.240 nan 0.000 0.436 228 Y N 1.449 121.742 120.300 -0.011 0.000 2.181 228 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 228 Y C 2.710 178.764 175.900 0.256 0.000 1.146 228 Y CA 1.129 59.245 58.100 0.026 0.000 1.164 228 Y CB -0.147 38.173 38.460 -0.233 0.000 0.982 228 Y HN 0.058 nan 8.280 nan 0.000 0.515 229 R N -0.222 120.465 120.500 0.312 0.000 2.081 229 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 229 R C 1.846 178.285 176.300 0.232 0.000 1.131 229 R CA 1.377 57.668 56.100 0.318 0.000 0.960 229 R CB -0.370 29.919 30.300 -0.018 0.000 0.856 229 R HN 0.346 nan 8.270 nan 0.000 0.436 230 N N 0.644 119.388 118.700 0.073 0.000 2.149 230 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 230 N C 1.687 177.185 175.510 -0.021 0.000 1.019 230 N CA 1.078 54.140 53.050 0.020 0.000 0.857 230 N CB -0.220 38.232 38.487 -0.059 0.000 0.997 230 N HN 0.248 nan 8.380 nan 0.000 0.426 231 R N -0.647 119.771 120.500 -0.137 0.000 2.062 231 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 231 R C 1.035 177.142 176.300 -0.321 0.000 1.128 231 R CA 1.284 57.134 56.100 -0.417 0.000 0.960 231 R CB -0.005 29.773 30.300 -0.870 0.000 0.855 231 R HN 0.223 nan 8.270 nan 0.000 0.432 232 F N -2.709 117.425 119.950 0.307 0.000 2.789 232 F HA 0.181 4.708 4.527 -0.000 0.000 0.320 232 F C 0.584 176.583 175.800 0.332 0.000 1.079 232 F CA -0.935 57.289 58.000 0.373 0.000 1.205 232 F CB 0.367 39.638 39.000 0.452 0.000 1.046 232 F HN 0.061 nan 8.300 nan 0.000 0.586 233 W N 4.888 126.380 121.300 0.321 0.000 2.072 233 W HA 0.367 5.027 4.660 -0.000 0.000 0.413 233 W C -0.829 175.941 176.519 0.419 0.000 0.865 233 W CA -0.053 57.461 57.345 0.281 0.000 1.579 233 W CB -0.228 29.317 29.460 0.143 0.000 1.720 233 W HN -0.077 nan 8.180 nan 0.000 0.301 234 K N 2.239 122.911 120.400 0.453 0.000 2.422 234 K HA 0.147 4.467 4.320 -0.000 0.000 0.251 234 K C 1.030 177.799 176.600 0.282 0.000 0.933 234 K CA -0.648 55.868 56.287 0.383 0.000 0.798 234 K CB 2.763 35.399 32.500 0.226 0.000 1.238 234 K HN 0.143 nan 8.250 nan 0.000 0.428 235 E N 0.710 120.853 120.200 -0.095 0.000 2.070 235 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 235 E C 1.093 177.656 176.600 -0.061 0.000 1.004 235 E CA 1.737 57.919 56.400 -0.364 0.000 0.805 235 E CB -0.077 29.223 29.700 -0.667 0.000 0.744 235 E HN 0.535 nan 8.360 nan 0.000 0.451 236 H N -1.217 117.865 119.070 0.020 0.000 2.422 236 H HA -0.119 4.436 4.556 -0.000 0.000 0.298 236 H C 2.127 177.500 175.328 0.076 0.000 1.098 236 H CA 1.314 57.386 56.048 0.041 0.000 1.315 236 H CB -0.054 29.735 29.762 0.044 0.000 1.382 236 H HN 0.300 nan 8.280 nan 0.000 0.523 237 H N -0.635 118.470 119.070 0.058 0.000 2.363 237 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 237 H C 1.548 176.747 175.328 -0.215 0.000 1.074 237 H CA 0.844 56.841 56.048 -0.085 0.000 1.354 237 H CB 0.121 29.788 29.762 -0.157 0.000 1.397 237 H HN 0.245 nan 8.280 nan 0.000 0.516 238 F N 1.360 121.297 119.950 -0.023 0.000 2.095 238 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 238 F C 2.502 178.277 175.800 -0.042 0.000 1.104 238 F CA 1.512 59.445 58.000 -0.112 0.000 1.232 238 F CB -0.209 38.701 39.000 -0.150 0.000 0.987 238 F HN 0.251 nan 8.300 nan 0.000 0.475 239 E N 0.127 120.419 120.200 0.155 0.000 2.058 239 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 239 E C 2.401 179.043 176.600 0.070 0.000 0.997 239 E CA 1.135 57.596 56.400 0.101 0.000 0.801 239 E CB -0.391 29.380 29.700 0.119 0.000 0.746 239 E HN 0.402 nan 8.360 nan 0.000 0.450 240 A N 0.957 123.828 122.820 0.085 0.000 1.902 240 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 240 A C 2.176 179.776 177.584 0.026 0.000 1.181 240 A CA 1.206 53.283 52.037 0.066 0.000 0.623 240 A CB -0.579 18.492 19.000 0.118 0.000 0.818 240 A HN 0.160 nan 8.150 nan 0.000 0.443 241 I N -0.358 120.217 120.570 0.008 0.000 2.252 241 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 241 I C 2.943 179.040 176.117 -0.033 0.000 1.102 241 I CA 0.971 62.247 61.300 -0.040 0.000 1.385 241 I CB -0.248 37.681 38.000 -0.119 0.000 1.064 241 I HN 0.358 nan 8.210 nan 0.000 0.414 242 A N 0.731 123.551 122.820 0.001 0.000 1.933 242 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 242 A C 2.344 179.914 177.584 -0.024 0.000 1.175 242 A CA 1.242 53.281 52.037 0.003 0.000 0.628 242 A CB -0.780 18.237 19.000 0.029 0.000 0.814 242 A HN 0.397 nan 8.150 nan 0.000 0.444 243 L N 0.271 121.476 121.223 -0.029 0.000 2.013 243 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 243 L C 2.476 179.285 176.870 -0.103 0.000 1.073 243 L CA 2.324 57.133 54.840 -0.051 0.000 0.753 243 L CB -0.847 41.188 42.059 -0.040 0.000 0.890 243 L HN 0.294 nan 8.230 nan 0.000 0.432 244 V N 0.032 119.848 119.914 -0.164 0.000 2.427 244 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 244 V C 2.576 178.560 176.094 -0.183 0.000 1.051 244 V CA 1.425 63.550 62.300 -0.291 0.000 1.048 244 V CB -0.533 30.948 31.823 -0.570 0.000 0.666 244 V HN 0.441 nan 8.190 nan 0.000 0.456 245 E N 0.389 120.527 120.200 -0.104 0.000 2.110 245 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 245 E C 2.224 178.806 176.600 -0.030 0.000 0.988 245 E CA 1.301 57.674 56.400 -0.046 0.000 0.804 245 E CB -0.180 29.507 29.700 -0.020 0.000 0.745 245 E HN 0.572 nan 8.360 nan 0.000 0.458 246 K N 0.736 121.113 120.400 -0.039 0.000 2.097 246 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 246 K C 2.086 178.665 176.600 -0.035 0.000 1.050 246 K CA 0.996 57.266 56.287 -0.028 0.000 0.938 246 K CB -0.010 32.474 32.500 -0.027 0.000 0.718 246 K HN 0.036 nan 8.250 nan 0.000 0.442 247 A N 1.204 123.987 122.820 -0.062 0.000 1.968 247 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 247 A C 2.046 179.604 177.584 -0.043 0.000 1.169 247 A CA 0.832 52.826 52.037 -0.071 0.000 0.638 247 A CB -0.383 18.552 19.000 -0.109 0.000 0.812 247 A HN 0.277 nan 8.150 nan 0.000 0.446 248 L N -1.116 120.107 121.223 0.001 0.000 2.027 248 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 248 L C 2.866 179.824 176.870 0.146 0.000 1.074 248 L CA 1.754 56.676 54.840 0.137 0.000 0.745 248 L CB -0.458 41.673 42.059 0.120 0.000 0.898 248 L HN 0.449 nan 8.230 nan 0.000 0.433 249 Q N -0.091 119.749 119.800 0.066 0.000 2.050 249 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 249 Q C 2.074 178.092 176.000 0.030 0.000 0.980 249 Q CA 2.506 58.341 55.803 0.054 0.000 0.840 249 Q CB -0.415 28.338 28.738 0.026 0.000 0.898 249 Q HN 0.343 nan 8.270 nan 0.000 0.424 250 T N -0.384 114.167 114.554 -0.005 0.000 2.708 250 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 250 T C 1.689 176.351 174.700 -0.063 0.000 1.037 250 T CA 1.807 63.888 62.100 -0.030 0.000 1.146 250 T CB -0.525 68.318 68.868 -0.042 0.000 0.865 250 T HN 0.390 nan 8.240 nan 0.000 0.435 251 T N 0.220 114.700 114.554 -0.123 0.000 2.896 251 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 251 T C 1.186 175.705 174.700 -0.302 0.000 1.050 251 T CA 0.967 62.892 62.100 -0.291 0.000 1.140 251 T CB -0.172 68.390 68.868 -0.511 0.000 0.877 251 T HN 0.439 nan 8.240 nan 0.000 0.457 252 Y N 0.041 120.341 120.300 -0.001 0.000 2.430 252 Y HA 0.424 4.974 4.550 -0.000 0.000 0.254 252 Y C 1.825 177.727 175.900 0.003 0.000 1.088 252 Y CA -0.221 57.881 58.100 0.004 0.000 1.267 252 Y CB 0.015 38.481 38.460 0.009 0.000 1.204 252 Y HN 0.338 nan 8.280 nan 0.000 0.515 253 G N 0.548 109.433 108.800 0.141 0.000 2.556 253 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.283 253 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.283 253 G C 1.280 176.227 174.900 0.078 0.000 1.177 253 G CA 0.852 46.002 45.100 0.083 0.000 0.978 253 G HN 0.265 nan 8.290 nan 0.000 0.554 254 T N 0.807 115.394 114.554 0.056 0.000 2.962 254 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 254 T C 1.762 176.482 174.700 0.034 0.000 1.088 254 T CA 1.951 64.075 62.100 0.039 0.000 1.127 254 T CB -0.458 68.427 68.868 0.028 0.000 0.883 254 T HN 0.454 nan 8.240 nan 0.000 0.493 255 N N 1.619 120.348 118.700 0.050 0.000 2.362 255 N HA 0.225 4.965 4.740 -0.000 0.000 0.204 255 N C 0.164 175.654 175.510 -0.033 0.000 1.166 255 N CA 0.064 53.125 53.050 0.019 0.000 0.831 255 N CB 0.085 38.599 38.487 0.044 0.000 1.008 255 N HN 0.449 nan 8.380 nan 0.000 0.472 256 A N 2.511 125.340 122.820 0.016 0.000 2.488 256 A HA 0.278 4.598 4.320 -0.000 0.000 0.249 256 A C -1.727 175.796 177.584 -0.103 0.000 1.083 256 A CA -0.880 51.152 52.037 -0.010 0.000 0.768 256 A CB -0.021 19.035 19.000 0.093 0.000 1.017 256 A HN 0.047 nan 8.150 nan 0.000 0.496 257 P HA 0.148 nan 4.420 nan 0.000 0.272 257 P C -0.306 176.978 177.300 -0.028 0.000 1.230 257 P CA -0.243 62.782 63.100 -0.125 0.000 0.788 257 P CB 0.524 32.131 31.700 -0.155 0.000 0.949 258 R N 0.972 121.469 120.500 -0.005 0.000 2.679 258 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 258 R C 1.581 177.913 176.300 0.053 0.000 1.044 258 R CA -0.418 55.695 56.100 0.021 0.000 1.105 258 R CB 0.030 30.342 30.300 0.020 0.000 0.989 258 R HN 0.432 nan 8.270 nan 0.000 0.447 259 M N 2.070 121.705 119.600 0.057 0.000 2.149 259 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 259 M C 1.644 178.016 176.300 0.119 0.000 1.064 259 M CA 2.056 57.410 55.300 0.090 0.000 1.102 259 M CB -0.373 32.259 32.600 0.052 0.000 1.369 259 M HN 0.700 nan 8.290 nan 0.000 0.408 260 T N -0.590 114.013 114.554 0.082 0.000 2.665 260 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 260 T C 1.966 176.733 174.700 0.111 0.000 1.035 260 T CA 2.110 64.261 62.100 0.085 0.000 1.151 260 T CB -0.667 68.238 68.868 0.061 0.000 0.862 260 T HN 0.634 nan 8.240 nan 0.000 0.438 261 S N 1.015 116.774 115.700 0.099 0.000 2.368 261 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 261 S C 2.399 177.099 174.600 0.167 0.000 1.029 261 S CA 1.239 59.503 58.200 0.106 0.000 0.988 261 S CB -0.512 62.722 63.200 0.056 0.000 0.838 261 S HN 0.491 nan 8.310 nan 0.000 0.462 262 A N 1.700 124.642 122.820 0.203 0.000 1.877 262 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 262 A C 2.556 180.380 177.584 0.401 0.000 1.186 262 A CA 1.982 54.227 52.037 0.347 0.000 0.620 262 A CB -1.566 17.660 19.000 0.376 0.000 0.822 262 A HN 0.888 nan 8.150 nan 0.000 0.443 263 A N -0.439 122.565 122.820 0.306 0.000 1.902 263 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 263 A C 2.201 179.839 177.584 0.089 0.000 1.181 263 A CA 1.543 53.631 52.037 0.084 0.000 0.623 263 A CB -0.572 18.475 19.000 0.079 0.000 0.818 263 A HN 0.477 nan 8.150 nan 0.000 0.443 264 L N -1.299 120.023 121.223 0.165 0.000 2.027 264 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 264 L C 2.834 179.908 176.870 0.339 0.000 1.074 264 L CA 1.386 56.363 54.840 0.227 0.000 0.745 264 L CB -0.452 41.756 42.059 0.249 0.000 0.898 264 L HN 0.326 nan 8.230 nan 0.000 0.433 265 R N -1.088 119.616 120.500 0.339 0.000 2.127 265 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 265 R C 2.009 178.557 176.300 0.413 0.000 1.134 265 R CA 1.832 58.188 56.100 0.427 0.000 0.975 265 R CB -0.519 30.006 30.300 0.375 0.000 0.865 265 R HN 0.398 nan 8.270 nan 0.000 0.447 266 W N 1.162 122.545 121.300 0.137 0.000 2.335 266 W HA -0.234 4.425 4.660 -0.000 0.000 0.311 266 W C 1.849 178.304 176.519 -0.106 0.000 1.213 266 W CA 1.438 58.787 57.345 0.006 0.000 1.274 266 W CB -0.005 29.145 29.460 -0.516 0.000 1.148 266 W HN -0.041 nan 8.180 nan 0.000 0.498 267 M N -0.872 118.768 119.600 0.068 0.000 2.080 267 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 267 M C 1.842 177.872 176.300 -0.449 0.000 1.068 267 M CA 1.781 56.933 55.300 -0.247 0.000 1.109 267 M CB -1.987 30.439 32.600 -0.290 0.000 1.342 267 M HN 0.147 nan 8.290 nan 0.000 0.405 268 Y N -1.107 119.040 120.300 -0.254 0.000 2.395 268 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 268 Y C 2.427 177.923 175.900 -0.674 0.000 1.123 268 Y CA 1.046 58.885 58.100 -0.436 0.000 1.227 268 Y CB -0.140 38.031 38.460 -0.482 0.000 1.012 268 Y HN 0.374 nan 8.280 nan 0.000 0.552 269 H N -3.357 115.541 119.070 -0.286 0.000 2.927 269 H HA 0.219 4.775 4.556 -0.000 0.000 0.255 269 H C 0.602 175.441 175.328 -0.814 0.000 0.974 269 H CA 0.676 56.377 56.048 -0.577 0.000 1.199 269 H CB 0.675 29.970 29.762 -0.779 0.000 1.447 269 H HN 0.395 nan 8.280 nan 0.000 0.467 270 H N 0.119 118.943 119.070 -0.409 0.000 3.078 270 H HA 0.195 4.751 4.556 -0.000 0.000 0.263 270 H C 0.897 175.535 175.328 -1.150 0.000 1.177 270 H CA 0.147 55.812 56.048 -0.640 0.000 1.128 270 H CB 1.068 30.486 29.762 -0.572 0.000 1.623 270 H HN 0.141 nan 8.280 nan 0.000 0.592 271 S N 0.068 115.083 115.700 -1.142 0.000 2.713 271 S HA 0.163 4.633 4.470 -0.000 0.000 0.277 271 S C 0.984 175.370 174.600 -0.357 0.000 1.168 271 S CA -0.632 56.920 58.200 -1.079 0.000 0.994 271 S CB 1.857 64.447 63.200 -1.016 0.000 1.054 271 S HN 0.197 nan 8.310 nan 0.000 0.555 272 Q N -0.188 119.568 119.800 -0.072 0.000 2.365 272 Q HA 0.285 4.625 4.340 -0.000 0.000 0.203 272 Q C -0.380 175.589 176.000 -0.052 0.000 0.929 272 Q CA -0.077 55.694 55.803 -0.054 0.000 0.948 272 Q CB -0.347 28.352 28.738 -0.065 0.000 1.043 272 Q HN 0.539 nan 8.270 nan 0.000 0.505 273 L N 1.557 122.775 121.223 -0.009 0.000 2.453 273 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 273 L C 0.156 177.004 176.870 -0.038 0.000 1.182 273 L CA 0.550 55.394 54.840 0.006 0.000 0.858 273 L CB 0.287 42.351 42.059 0.008 0.000 1.120 273 L HN 0.063 nan 8.230 nan 0.000 0.474 274 Q N 1.357 121.158 119.800 0.001 0.000 2.381 274 Q HA 0.216 4.556 4.340 -0.000 0.000 0.263 274 Q C 1.015 177.029 176.000 0.024 0.000 1.030 274 Q CA -0.231 55.571 55.803 -0.002 0.000 0.772 274 Q CB 1.928 30.668 28.738 0.002 0.000 1.232 274 Q HN 0.830 nan 8.270 nan 0.000 0.476 275 G N 1.071 109.877 108.800 0.010 0.000 2.469 275 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 275 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 275 G C 1.357 176.280 174.900 0.039 0.000 1.136 275 G CA 1.700 46.816 45.100 0.028 0.000 0.759 275 G HN 0.687 nan 8.290 nan 0.000 0.562 276 T N -1.306 113.265 114.554 0.028 0.000 2.962 276 T HA 0.016 4.365 4.350 -0.000 0.000 0.270 276 T C 2.152 176.877 174.700 0.041 0.000 1.088 276 T CA 0.716 62.834 62.100 0.031 0.000 1.127 276 T CB -0.157 68.723 68.868 0.019 0.000 0.883 276 T HN 0.309 nan 8.240 nan 0.000 0.493 277 R N 0.823 121.353 120.500 0.050 0.000 2.313 277 R HA 0.274 4.614 4.340 -0.000 0.000 0.199 277 R C 1.870 178.230 176.300 0.101 0.000 0.958 277 R CA 0.482 56.621 56.100 0.066 0.000 1.047 277 R CB -0.114 30.224 30.300 0.065 0.000 0.955 277 R HN 0.620 nan 8.270 nan 0.000 0.481 278 G N 1.566 110.432 108.800 0.110 0.000 2.157 278 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 278 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 278 G C -0.282 174.759 174.900 0.234 0.000 0.979 278 G CA 0.002 45.196 45.100 0.157 0.000 0.650 278 G HN 0.278 nan 8.290 nan 0.000 0.529 279 D N 0.860 121.380 120.400 0.202 0.000 2.400 279 D HA 0.606 5.246 4.640 -0.000 0.000 0.238 279 D C 0.655 177.029 176.300 0.123 0.000 1.157 279 D CA 1.405 55.558 54.000 0.256 0.000 0.889 279 D CB 1.330 42.254 40.800 0.207 0.000 1.199 279 D HN 1.081 nan 8.370 nan 0.000 0.436 280 A N 0.773 123.637 122.820 0.073 0.000 2.606 280 A HA 0.574 4.894 4.320 -0.000 0.000 0.293 280 A C -1.282 176.216 177.584 -0.144 0.000 1.082 280 A CA -0.711 51.221 52.037 -0.176 0.000 0.685 280 A CB 1.398 20.038 19.000 -0.599 0.000 1.284 280 A HN 0.261 nan 8.150 nan 0.000 0.408 281 V N 1.816 121.611 119.914 -0.197 0.000 2.398 281 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 281 V C -0.291 175.750 176.094 -0.089 0.000 1.026 281 V CA -0.191 62.011 62.300 -0.163 0.000 0.868 281 V CB 1.267 32.876 31.823 -0.357 0.000 0.982 281 V HN 0.632 nan 8.190 nan 0.000 0.443 282 I N 5.997 126.549 120.570 -0.030 0.000 2.291 282 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 282 I C 0.075 176.201 176.117 0.016 0.000 1.064 282 I CA -0.170 61.124 61.300 -0.010 0.000 1.269 282 I CB 0.451 38.471 38.000 0.033 0.000 1.418 282 I HN 0.378 nan 8.210 nan 0.000 0.485 283 L N 5.523 126.752 121.223 0.010 0.000 2.461 283 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 283 L C 0.918 177.783 176.870 -0.009 0.000 1.197 283 L CA -0.015 54.842 54.840 0.029 0.000 0.836 283 L CB 0.519 42.612 42.059 0.057 0.000 1.105 283 L HN 0.669 nan 8.230 nan 0.000 0.477 284 G N 3.847 112.651 108.800 0.006 0.000 2.498 284 G HA2 0.809 4.769 3.960 -0.000 0.000 0.312 284 G HA3 0.809 4.769 3.960 -0.000 0.000 0.312 284 G C -0.907 173.983 174.900 -0.017 0.000 1.230 284 G CA -0.499 44.586 45.100 -0.026 0.000 0.968 284 G HN 0.459 nan 8.290 nan 0.000 0.481 285 M N -0.249 119.325 119.600 -0.042 0.000 2.694 285 M HA 0.437 4.917 4.480 -0.000 0.000 0.276 285 M C -0.552 175.720 176.300 -0.047 0.000 1.167 285 M CA -0.701 54.584 55.300 -0.025 0.000 0.849 285 M CB 1.065 33.657 32.600 -0.013 0.000 1.705 285 M HN 0.833 nan 8.290 nan 0.000 0.504 286 S N -0.201 115.482 115.700 -0.028 0.000 2.603 286 S HA 0.483 4.952 4.470 -0.000 0.000 0.232 286 S C 0.116 174.706 174.600 -0.017 0.000 1.016 286 S CA 0.482 58.662 58.200 -0.033 0.000 0.976 286 S CB -0.306 62.879 63.200 -0.026 0.000 0.921 286 S HN 1.377 nan 8.310 nan 0.000 0.516 287 S N 0.070 115.765 115.700 -0.008 0.000 2.596 287 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 287 S C 0.168 174.771 174.600 0.006 0.000 1.155 287 S CA -0.693 57.507 58.200 -0.000 0.000 0.827 287 S CB 0.962 64.166 63.200 0.006 0.000 1.130 287 S HN 0.197 nan 8.310 nan 0.000 0.467 288 L N 1.511 122.740 121.223 0.010 0.000 2.046 288 L HA 0.116 4.455 4.340 -0.000 0.000 0.208 288 L C 2.461 179.344 176.870 0.023 0.000 1.077 288 L CA 2.592 57.443 54.840 0.018 0.000 0.747 288 L CB -0.943 41.127 42.059 0.018 0.000 0.896 288 L HN 1.037 nan 8.230 nan 0.000 0.432 289 E N -0.915 119.296 120.200 0.018 0.000 2.058 289 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 289 E C 2.119 178.732 176.600 0.022 0.000 0.997 289 E CA 1.741 58.153 56.400 0.019 0.000 0.801 289 E CB -0.216 29.492 29.700 0.014 0.000 0.746 289 E HN 0.691 nan 8.360 nan 0.000 0.450 290 Q N -0.065 119.748 119.800 0.021 0.000 2.061 290 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 290 Q C 2.415 178.436 176.000 0.034 0.000 0.984 290 Q CA 1.477 57.295 55.803 0.026 0.000 0.846 290 Q CB -0.238 28.512 28.738 0.022 0.000 0.902 290 Q HN 0.319 nan 8.270 nan 0.000 0.421 291 L N 1.412 122.655 121.223 0.034 0.000 2.046 291 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 291 L C 1.923 178.831 176.870 0.064 0.000 1.077 291 L CA 1.818 56.688 54.840 0.049 0.000 0.747 291 L CB -0.366 41.721 42.059 0.048 0.000 0.896 291 L HN 0.165 nan 8.230 nan 0.000 0.432 292 E N -0.807 119.424 120.200 0.052 0.000 2.077 292 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 292 E C 2.052 178.677 176.600 0.042 0.000 0.989 292 E CA 1.406 57.835 56.400 0.048 0.000 0.800 292 E CB -0.268 29.453 29.700 0.035 0.000 0.746 292 E HN 0.675 nan 8.360 nan 0.000 0.452 293 Q N 0.861 120.683 119.800 0.036 0.000 2.077 293 Q HA -0.212 4.127 4.340 -0.000 0.000 0.206 293 Q C 1.820 177.847 176.000 0.044 0.000 0.989 293 Q CA 1.626 57.449 55.803 0.034 0.000 0.853 293 Q CB 0.017 28.773 28.738 0.030 0.000 0.907 293 Q HN 0.163 nan 8.270 nan 0.000 0.418 294 N N 0.376 119.110 118.700 0.056 0.000 2.188 294 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 294 N C 1.835 177.389 175.510 0.073 0.000 1.018 294 N CA 0.883 53.977 53.050 0.073 0.000 0.858 294 N CB -0.330 38.205 38.487 0.080 0.000 0.989 294 N HN 0.259 nan 8.380 nan 0.000 0.426 295 L N 0.455 121.725 121.223 0.078 0.000 2.083 295 L HA -0.102 4.237 4.340 -0.000 0.000 0.209 295 L C 2.308 179.197 176.870 0.031 0.000 1.083 295 L CA 1.079 55.968 54.840 0.081 0.000 0.752 295 L CB -0.445 41.682 42.059 0.114 0.000 0.899 295 L HN 0.138 nan 8.230 nan 0.000 0.433 296 A N -0.044 122.791 122.820 0.024 0.000 1.902 296 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 296 A C 2.511 180.091 177.584 -0.007 0.000 1.181 296 A CA 1.690 53.730 52.037 0.004 0.000 0.623 296 A CB -0.714 18.290 19.000 0.008 0.000 0.818 296 A HN 0.405 nan 8.150 nan 0.000 0.443 297 A N -0.202 122.623 122.820 0.009 0.000 1.972 297 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 297 A C 2.389 179.952 177.584 -0.035 0.000 1.169 297 A CA 2.461 54.510 52.037 0.020 0.000 0.635 297 A CB -1.439 17.599 19.000 0.065 0.000 0.810 297 A HN 0.854 nan 8.150 nan 0.000 0.446 298 T N -2.451 112.023 114.554 -0.134 0.000 2.929 298 T HA -0.089 4.261 4.350 -0.000 0.000 0.271 298 T C 1.330 175.778 174.700 -0.420 0.000 1.085 298 T CA 1.682 63.465 62.100 -0.528 0.000 1.125 298 T CB -0.248 68.258 68.868 -0.603 0.000 0.874 298 T HN 0.617 nan 8.240 nan 0.000 0.494 299 E N 0.481 120.581 120.200 -0.167 0.000 2.472 299 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 299 E C 0.580 177.167 176.600 -0.022 0.000 1.033 299 E CA -0.195 56.150 56.400 -0.091 0.000 0.886 299 E CB 0.328 29.992 29.700 -0.060 0.000 0.944 299 E HN 0.696 nan 8.360 nan 0.000 0.492 300 E N 0.088 120.289 120.200 0.002 0.000 2.410 300 E HA 0.211 4.561 4.350 -0.000 0.000 0.255 300 E C 0.421 177.062 176.600 0.069 0.000 1.194 300 E CA -0.190 56.225 56.400 0.024 0.000 0.955 300 E CB 0.689 30.401 29.700 0.021 0.000 0.988 300 E HN 0.113 nan 8.360 nan 0.000 0.461 301 G N 0.691 109.453 108.800 -0.063 0.000 2.583 301 G HA2 0.365 4.325 3.960 -0.000 0.000 0.280 301 G HA3 0.365 4.325 3.960 -0.000 0.000 0.280 301 G C -2.492 172.013 174.900 -0.659 0.000 1.376 301 G CA -1.085 43.831 45.100 -0.306 0.000 1.043 301 G HN 0.277 nan 8.290 nan 0.000 0.538 302 P HA 0.219 nan 4.420 nan 0.000 0.270 302 P C -0.235 177.125 177.300 0.101 0.000 1.223 302 P CA -0.228 62.642 63.100 -0.382 0.000 0.785 302 P CB 0.603 32.212 31.700 -0.152 0.000 0.923 303 L N 1.172 122.663 121.223 0.446 0.000 2.456 303 L HA 0.217 4.557 4.340 -0.000 0.000 0.257 303 L C 1.164 178.152 176.870 0.197 0.000 1.162 303 L CA -0.700 54.337 54.840 0.329 0.000 0.808 303 L CB 0.155 42.409 42.059 0.325 0.000 1.136 303 L HN 0.299 nan 8.230 nan 0.000 0.466 304 E N 1.541 121.851 120.200 0.183 0.000 2.398 304 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 304 E C -1.656 174.932 176.600 -0.020 0.000 1.046 304 E CA -1.431 54.985 56.400 0.026 0.000 0.908 304 E CB 0.518 30.130 29.700 -0.146 0.000 0.963 304 E HN 0.324 nan 8.360 nan 0.000 0.431 305 P HA -0.249 nan 4.420 nan 0.000 0.216 305 P C 1.082 178.366 177.300 -0.027 0.000 1.154 305 P CA 2.358 65.444 63.100 -0.023 0.000 0.865 305 P CB 0.157 31.852 31.700 -0.010 0.000 0.789 306 A N -0.991 121.798 122.820 -0.052 0.000 1.940 306 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 306 A C 2.318 179.871 177.584 -0.052 0.000 1.176 306 A CA 1.981 53.984 52.037 -0.058 0.000 0.631 306 A CB -1.625 17.317 19.000 -0.097 0.000 0.814 306 A HN 0.079 nan 8.150 nan 0.000 0.446 307 V N -0.545 119.339 119.914 -0.049 0.000 2.488 307 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 307 V C 2.544 178.676 176.094 0.064 0.000 1.046 307 V CA 1.624 63.909 62.300 -0.024 0.000 1.053 307 V CB -0.578 31.286 31.823 0.069 0.000 0.679 307 V HN 0.368 nan 8.190 nan 0.000 0.458 308 V N -0.231 119.735 119.914 0.087 0.000 2.332 308 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 308 V C 2.644 178.863 176.094 0.208 0.000 1.055 308 V CA 2.051 64.447 62.300 0.159 0.000 1.038 308 V CB -0.590 31.175 31.823 -0.096 0.000 0.651 308 V HN 0.516 nan 8.190 nan 0.000 0.450 309 E N 0.134 120.394 120.200 0.099 0.000 2.106 309 E HA -0.144 4.205 4.350 -0.000 0.000 0.192 309 E C 2.354 179.001 176.600 0.077 0.000 0.984 309 E CA 1.430 57.885 56.400 0.091 0.000 0.806 309 E CB -0.314 29.412 29.700 0.042 0.000 0.750 309 E HN 0.546 nan 8.360 nan 0.000 0.458 310 A N 0.138 122.965 122.820 0.011 0.000 1.933 310 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 310 A C 2.006 179.561 177.584 -0.047 0.000 1.175 310 A CA 1.062 53.061 52.037 -0.062 0.000 0.628 310 A CB -0.773 18.127 19.000 -0.166 0.000 0.814 310 A HN 0.194 nan 8.150 nan 0.000 0.444 311 F N 0.681 120.651 119.950 0.033 0.000 2.234 311 F HA -0.111 4.415 4.527 -0.000 0.000 0.299 311 F C 1.957 177.776 175.800 0.031 0.000 1.087 311 F CA 1.436 59.419 58.000 -0.028 0.000 1.340 311 F CB -0.310 38.625 39.000 -0.109 0.000 1.031 311 F HN 0.229 nan 8.300 nan 0.000 0.500 312 D N -0.391 120.190 120.400 0.302 0.000 2.117 312 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 312 D C 2.215 178.644 176.300 0.215 0.000 0.982 312 D CA 1.070 55.242 54.000 0.287 0.000 0.828 312 D CB -0.495 40.453 40.800 0.246 0.000 0.967 312 D HN 0.337 nan 8.370 nan 0.000 0.464 313 Q N 0.310 120.186 119.800 0.127 0.000 2.124 313 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 313 Q C 2.186 178.218 176.000 0.052 0.000 0.977 313 Q CA 1.380 57.220 55.803 0.062 0.000 0.850 313 Q CB -0.102 28.651 28.738 0.024 0.000 0.901 313 Q HN 0.220 nan 8.270 nan 0.000 0.429 314 A N 1.217 124.087 122.820 0.083 0.000 1.865 314 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 314 A C 1.780 179.438 177.584 0.124 0.000 1.191 314 A CA 1.286 53.376 52.037 0.089 0.000 0.623 314 A CB -1.365 17.702 19.000 0.113 0.000 0.826 314 A HN 0.763 nan 8.150 nan 0.000 0.444 315 W N 1.043 122.338 121.300 -0.007 0.000 2.338 315 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 315 W C 1.441 177.959 176.519 -0.002 0.000 1.212 315 W CA 1.846 59.175 57.345 -0.027 0.000 1.264 315 W CB -0.336 29.113 29.460 -0.019 0.000 1.142 315 W HN 0.374 nan 8.180 nan 0.000 0.512 316 N N 0.609 119.169 118.700 -0.233 0.000 2.223 316 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 316 N C 1.786 177.126 175.510 -0.283 0.000 1.016 316 N CA 2.086 54.939 53.050 -0.329 0.000 0.863 316 N CB -0.829 37.588 38.487 -0.117 0.000 0.983 316 N HN 0.323 nan 8.380 nan 0.000 0.429 317 M N -0.203 119.284 119.600 -0.188 0.000 2.254 317 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 317 M C 1.766 177.964 176.300 -0.170 0.000 1.066 317 M CA 0.982 56.180 55.300 -0.170 0.000 1.123 317 M CB 0.067 32.610 32.600 -0.095 0.000 1.388 317 M HN 0.056 nan 8.290 nan 0.000 0.425 318 V N -3.874 115.894 119.914 -0.244 0.000 3.661 318 V HA 0.365 4.485 4.120 -0.000 0.000 0.271 318 V C 2.188 177.988 176.094 -0.491 0.000 1.315 318 V CA 0.605 62.730 62.300 -0.292 0.000 1.072 318 V CB -0.830 30.860 31.823 -0.221 0.000 0.830 318 V HN 0.236 nan 8.190 nan 0.000 0.443 319 A N 2.278 124.623 122.820 -0.790 0.000 1.917 319 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 319 A C 2.220 179.567 177.584 -0.396 0.000 1.182 319 A CA 2.348 53.742 52.037 -1.072 0.000 0.633 319 A CB -1.226 16.974 19.000 -1.333 0.000 0.819 319 A HN 0.966 nan 8.150 nan 0.000 0.448 320 H N 0.148 119.051 119.070 -0.279 0.000 2.518 320 H HA -0.044 4.512 4.556 -0.000 0.000 0.289 320 H C 0.870 176.170 175.328 -0.046 0.000 1.051 320 H CA 1.395 57.369 56.048 -0.123 0.000 1.280 320 H CB -0.260 29.439 29.762 -0.104 0.000 1.380 320 H HN 0.760 nan 8.280 nan 0.000 0.566 321 E N 0.103 119.979 120.200 -0.540 0.000 2.887 321 E HA 0.178 4.528 4.350 -0.000 0.000 0.206 321 E C -0.472 176.049 176.600 -0.131 0.000 0.983 321 E CA -0.547 55.673 56.400 -0.299 0.000 1.141 321 E CB -0.674 28.802 29.700 -0.372 0.000 1.061 321 E HN 0.192 nan 8.360 nan 0.000 0.468 322 C N 3.647 122.911 119.300 -0.060 0.000 2.642 322 C HA 0.238 4.698 4.460 -0.000 0.000 0.420 322 C C -1.599 173.428 174.990 0.063 0.000 1.349 322 C CA -1.310 57.762 59.018 0.090 0.000 1.821 322 C CB 0.010 27.930 27.740 0.299 0.000 2.637 322 C HN 0.444 nan 8.230 nan 0.000 0.605 323 P HA 0.147 nan 4.420 nan 0.000 0.274 323 P C -0.870 176.406 177.300 -0.040 0.000 1.231 323 P CA -0.106 62.965 63.100 -0.048 0.000 0.790 323 P CB 0.478 32.094 31.700 -0.139 0.000 0.951 324 N N 1.151 119.736 118.700 -0.193 0.000 2.497 324 N HA -0.008 4.732 4.740 -0.000 0.000 0.268 324 N C 1.083 176.412 175.510 -0.301 0.000 1.171 324 N CA -0.067 52.718 53.050 -0.443 0.000 0.948 324 N CB -0.138 37.726 38.487 -1.039 0.000 1.069 324 N HN 0.524 nan 8.380 nan 0.000 0.460 325 Y N 1.312 121.542 120.300 -0.117 0.000 2.509 325 Y HA 0.092 4.642 4.550 -0.000 0.000 0.293 325 Y C 0.116 176.132 175.900 0.193 0.000 1.133 325 Y CA -0.191 57.971 58.100 0.103 0.000 1.283 325 Y CB -0.465 38.130 38.460 0.225 0.000 1.001 325 Y HN 0.337 nan 8.280 nan 0.000 0.555 326 F N 0.253 120.017 119.950 -0.310 0.000 2.507 326 F HA 0.843 5.369 4.527 -0.000 0.000 0.327 326 F C -0.052 175.711 175.800 -0.061 0.000 1.068 326 F CA -1.955 55.922 58.000 -0.205 0.000 0.965 326 F CB 1.241 39.979 39.000 -0.436 0.000 1.192 326 F HN -0.300 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.578 120.500 0.130 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.164 56.100 0.107 0.000 0.921 327 R CB 0.000 30.363 30.300 0.105 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535