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 2rbv_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.648 174.700 -0.087 0.000 1.109 3 T CA 0.000 62.067 62.100 -0.056 0.000 1.349 3 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 4 L N 2.813 123.963 121.223 -0.122 0.000 2.456 4 L HA 0.631 5.342 4.340 0.618 0.000 0.272 4 L C -0.165 176.524 176.870 -0.302 0.000 1.189 4 L CA -0.199 54.513 54.840 -0.213 0.000 0.846 4 L CB 1.166 43.066 42.059 -0.265 0.000 1.111 4 L HN 0.112 nan 8.230 nan 0.000 0.475 5 V N 5.000 124.722 119.914 -0.319 0.000 2.417 5 V HA 0.379 4.870 4.120 0.618 0.000 0.291 5 V C -0.678 175.175 176.094 -0.402 0.000 1.024 5 V CA -0.669 61.451 62.300 -0.301 0.000 0.861 5 V CB 1.175 32.903 31.823 -0.158 0.000 0.985 5 V HN 0.658 nan 8.190 nan 0.000 0.436 6 H N 3.498 122.345 119.070 -0.372 0.000 2.685 6 H HA 0.463 5.387 4.556 0.614 0.000 0.307 6 H C -0.573 174.378 175.328 -0.628 0.000 1.017 6 H CA -0.484 55.101 56.048 -0.771 0.000 1.237 6 H CB 1.790 30.689 29.762 -1.438 0.000 1.409 6 H HN 0.385 nan 8.280 nan 0.000 0.488 7 V N 2.538 122.329 119.914 -0.205 0.000 2.432 7 V HA 0.350 4.841 4.120 0.618 0.000 0.275 7 V C 0.918 177.034 176.094 0.037 0.000 1.043 7 V CA -0.995 61.241 62.300 -0.106 0.000 0.925 7 V CB 1.054 32.857 31.823 -0.034 0.000 0.985 7 V HN 0.878 nan 8.190 nan 0.000 0.466 8 A N 4.059 126.821 122.820 -0.096 0.000 2.520 8 A HA 0.441 5.132 4.320 0.618 0.000 0.245 8 A C 0.511 178.127 177.584 0.053 0.000 1.072 8 A CA 0.319 52.338 52.037 -0.029 0.000 0.761 8 A CB 0.265 19.107 19.000 -0.264 0.000 1.004 8 A HN 0.886 nan 8.150 nan 0.000 0.499 9 S N 2.512 118.261 115.700 0.082 0.000 2.756 9 S HA 0.437 5.278 4.470 0.618 0.000 0.303 9 S C -0.514 174.151 174.600 0.108 0.000 1.135 9 S CA -0.604 57.650 58.200 0.089 0.000 1.066 9 S CB 0.528 63.784 63.200 0.093 0.000 1.008 9 S HN 0.751 nan 8.310 nan 0.000 0.482 10 V N 4.994 124.986 119.914 0.129 0.000 2.599 10 V HA 0.072 4.563 4.120 0.618 0.000 0.300 10 V C 0.546 176.769 176.094 0.215 0.000 1.034 10 V CA -0.016 62.402 62.300 0.196 0.000 1.115 10 V CB -0.030 31.913 31.823 0.199 0.000 0.934 10 V HN 0.834 nan 8.190 nan 0.000 0.485 11 E N 3.238 123.627 120.200 0.315 0.000 2.529 11 E HA -0.002 4.719 4.350 0.618 0.000 0.259 11 E C 0.209 176.901 176.600 0.153 0.000 0.966 11 E CA 0.007 56.575 56.400 0.280 0.000 0.937 11 E CB 0.102 30.081 29.700 0.466 0.000 0.923 11 E HN 0.492 nan 8.360 nan 0.000 0.468 12 K N 2.131 122.588 120.400 0.096 0.000 2.437 12 K HA 0.042 4.733 4.320 0.618 0.000 0.277 12 K C 0.959 177.546 176.600 -0.021 0.000 1.073 12 K CA 1.243 57.555 56.287 0.043 0.000 1.105 12 K CB -0.386 32.134 32.500 0.034 0.000 0.881 12 K HN 0.654 nan 8.250 nan 0.000 0.475 13 G N 3.600 112.397 108.800 -0.005 0.000 2.184 13 G HA2 -0.273 4.058 3.960 0.618 0.000 0.264 13 G HA3 -0.273 4.058 3.960 0.618 0.000 0.264 13 G C -0.064 174.789 174.900 -0.079 0.000 0.975 13 G CA 0.247 45.323 45.100 -0.040 0.000 0.642 13 G HN 0.566 nan 8.290 nan 0.000 0.536 14 R N 0.610 121.067 120.500 -0.073 0.000 2.500 14 R HA 0.729 5.440 4.340 0.618 0.000 0.275 14 R C 0.601 176.972 176.300 0.119 0.000 1.051 14 R CA 0.501 56.507 56.100 -0.156 0.000 1.088 14 R CB 1.405 31.493 30.300 -0.353 0.000 1.063 14 R HN 0.758 nan 8.270 nan 0.000 0.511 15 S N -0.165 115.588 115.700 0.088 0.000 2.794 15 S HA 0.157 4.998 4.470 0.618 0.000 0.299 15 S C 0.732 175.434 174.600 0.170 0.000 1.179 15 S CA -0.789 57.553 58.200 0.238 0.000 0.838 15 S CB 0.464 63.750 63.200 0.142 0.000 1.206 15 S HN 0.644 nan 8.310 nan 0.000 0.523 16 Y N 2.150 122.340 120.300 -0.184 0.000 2.102 16 Y HA -0.267 4.653 4.550 0.618 0.000 0.280 16 Y C 2.537 178.374 175.900 -0.105 0.000 1.178 16 Y CA 2.785 60.578 58.100 -0.512 0.000 1.146 16 Y CB -0.607 37.634 38.460 -0.364 0.000 0.968 16 Y HN 0.909 nan 8.280 nan 0.000 0.504 17 E N -0.836 119.337 120.200 -0.045 0.000 2.085 17 E HA -0.249 4.472 4.350 0.618 0.000 0.194 17 E C 1.656 178.157 176.600 -0.164 0.000 0.994 17 E CA 1.625 57.957 56.400 -0.114 0.000 0.801 17 E CB -0.640 29.051 29.700 -0.015 0.000 0.743 17 E HN 0.567 nan 8.360 nan 0.000 0.453 18 D N 0.395 120.679 120.400 -0.193 0.000 2.097 18 D HA -0.124 4.887 4.640 0.618 0.000 0.195 18 D C 1.864 178.019 176.300 -0.242 0.000 0.989 18 D CA 1.163 54.993 54.000 -0.282 0.000 0.827 18 D CB -0.272 40.129 40.800 -0.666 0.000 0.966 18 D HN 0.258 nan 8.370 nan 0.000 0.456 19 F N 0.918 120.849 119.950 -0.033 0.000 2.259 19 F HA -0.080 4.818 4.527 0.619 0.000 0.298 19 F C 2.650 178.119 175.800 -0.551 0.000 1.088 19 F CA 0.481 58.401 58.000 -0.134 0.000 1.358 19 F CB -0.423 38.685 39.000 0.180 0.000 1.040 19 F HN -0.138 nan 8.300 nan 0.000 0.505 20 Q N 1.123 120.718 119.800 -0.342 0.000 2.124 20 Q HA -0.171 4.540 4.340 0.618 0.000 0.202 20 Q C 1.883 177.696 176.000 -0.311 0.000 0.977 20 Q CA 1.702 57.235 55.803 -0.450 0.000 0.850 20 Q CB -0.186 28.294 28.738 -0.429 0.000 0.901 20 Q HN 0.288 nan 8.270 nan 0.000 0.429 21 K N -0.924 119.321 120.400 -0.258 0.000 2.097 21 K HA -0.092 4.599 4.320 0.618 0.000 0.206 21 K C 1.962 178.284 176.600 -0.462 0.000 1.049 21 K CA 1.424 57.586 56.287 -0.210 0.000 0.933 21 K CB -0.044 32.426 32.500 -0.051 0.000 0.717 21 K HN 0.076 nan 8.250 nan 0.000 0.442 22 V N 0.605 120.070 119.914 -0.748 0.000 2.307 22 V HA -0.267 4.224 4.120 0.618 0.000 0.245 22 V C 2.041 177.803 176.094 -0.553 0.000 1.045 22 V CA 1.665 63.377 62.300 -0.980 0.000 1.024 22 V CB -0.640 30.639 31.823 -0.907 0.000 0.651 22 V HN 0.260 nan 8.190 nan 0.000 0.449 23 Y N 2.264 122.167 120.300 -0.661 0.000 2.102 23 Y HA -0.316 4.604 4.550 0.618 0.000 0.280 23 Y C 2.482 178.181 175.900 -0.334 0.000 1.178 23 Y CA 2.280 60.038 58.100 -0.570 0.000 1.146 23 Y CB -0.497 37.475 38.460 -0.813 0.000 0.968 23 Y HN 0.295 nan 8.280 nan 0.000 0.504 24 N N 0.271 118.974 118.700 0.004 0.000 2.166 24 N HA -0.151 4.960 4.740 0.618 0.000 0.186 24 N C 1.974 177.452 175.510 -0.053 0.000 1.019 24 N CA 1.484 54.556 53.050 0.037 0.000 0.856 24 N CB -0.826 37.681 38.487 0.034 0.000 0.993 24 N HN 0.545 nan 8.380 nan 0.000 0.426 25 A N 0.897 123.664 122.820 -0.090 0.000 1.902 25 A HA -0.045 4.646 4.320 0.618 0.000 0.217 25 A C 2.297 179.820 177.584 -0.102 0.000 1.181 25 A CA 0.869 52.883 52.037 -0.039 0.000 0.623 25 A CB -0.627 18.439 19.000 0.110 0.000 0.818 25 A HN 0.217 nan 8.150 nan 0.000 0.443 26 I N -0.235 120.235 120.570 -0.167 0.000 2.179 26 I HA -0.278 4.263 4.170 0.618 0.000 0.242 26 I C 2.964 179.046 176.117 -0.058 0.000 1.088 26 I CA 1.111 62.352 61.300 -0.099 0.000 1.357 26 I CB -0.330 37.552 38.000 -0.197 0.000 1.051 26 I HN 0.350 nan 8.210 nan 0.000 0.409 27 A N 0.756 123.456 122.820 -0.201 0.000 1.933 27 A HA -0.137 4.554 4.320 0.618 0.000 0.218 27 A C 2.291 179.863 177.584 -0.021 0.000 1.175 27 A CA 1.365 53.312 52.037 -0.149 0.000 0.628 27 A CB -0.790 18.099 19.000 -0.185 0.000 0.814 27 A HN 0.377 nan 8.150 nan 0.000 0.444 28 L N -0.860 120.353 121.223 -0.017 0.000 2.093 28 L HA -0.145 4.566 4.340 0.618 0.000 0.208 28 L C 2.604 179.481 176.870 0.012 0.000 1.085 28 L CA 1.759 56.603 54.840 0.006 0.000 0.755 28 L CB -0.303 41.754 42.059 -0.003 0.000 0.904 28 L HN 0.417 nan 8.230 nan 0.000 0.435 29 K N 0.122 120.515 120.400 -0.012 0.000 2.155 29 K HA -0.190 4.501 4.320 0.618 0.000 0.203 29 K C 2.141 178.857 176.600 0.194 0.000 1.052 29 K CA 0.895 57.154 56.287 -0.046 0.000 0.948 29 K CB 0.030 32.290 32.500 -0.400 0.000 0.728 29 K HN 0.059 nan 8.250 nan 0.000 0.448 30 L N 1.809 123.209 121.223 0.294 0.000 2.042 30 L HA -0.170 4.541 4.340 0.618 0.000 0.210 30 L C 2.428 179.403 176.870 0.175 0.000 1.076 30 L CA 1.689 56.679 54.840 0.249 0.000 0.749 30 L CB -0.487 41.626 42.059 0.090 0.000 0.893 30 L HN 0.136 nan 8.230 nan 0.000 0.432 31 R N -0.891 119.679 120.500 0.117 0.000 2.075 31 R HA -0.205 4.506 4.340 0.618 0.000 0.232 31 R C 2.225 178.590 176.300 0.108 0.000 1.126 31 R CA 1.571 57.730 56.100 0.099 0.000 0.963 31 R CB -0.137 30.206 30.300 0.070 0.000 0.858 31 R HN 0.431 nan 8.270 nan 0.000 0.435 32 E N 0.951 121.209 120.200 0.096 0.000 2.046 32 E HA -0.112 4.609 4.350 0.618 0.000 0.190 32 E C -0.096 176.571 176.600 0.111 0.000 0.982 32 E CA 1.359 57.806 56.400 0.079 0.000 0.800 32 E CB 0.000 29.720 29.700 0.033 0.000 0.756 32 E HN 0.211 nan 8.360 nan 0.000 0.449 33 D N 1.531 122.029 120.400 0.163 0.000 2.896 33 D HA 0.008 5.019 4.640 0.618 0.000 0.240 33 D C -0.085 176.373 176.300 0.263 0.000 1.193 33 D CA 0.185 54.324 54.000 0.232 0.000 0.983 33 D CB 0.162 41.155 40.800 0.322 0.000 1.074 33 D HN 0.363 nan 8.370 nan 0.000 0.496 34 D N -0.600 119.894 120.400 0.157 0.000 2.347 34 D HA -0.122 4.889 4.640 0.618 0.000 0.213 34 D C 0.970 177.239 176.300 -0.051 0.000 0.985 34 D CA 0.394 54.473 54.000 0.131 0.000 0.879 34 D CB 0.102 41.013 40.800 0.185 0.000 0.919 34 D HN 0.312 nan 8.370 nan 0.000 0.526 35 E N -0.615 119.447 120.200 -0.230 0.000 2.358 35 E HA -0.092 4.629 4.350 0.618 0.000 0.195 35 E C 0.100 176.403 176.600 -0.496 0.000 1.010 35 E CA -0.208 55.723 56.400 -0.782 0.000 0.856 35 E CB -0.205 29.176 29.700 -0.532 0.000 0.795 35 E HN 0.332 nan 8.360 nan 0.000 0.504 36 Y N 2.502 122.599 120.300 -0.339 0.000 2.811 36 Y HA -0.135 4.785 4.550 0.616 0.000 0.334 36 Y C 0.377 176.086 175.900 -0.318 0.000 1.247 36 Y CA 0.253 58.120 58.100 -0.388 0.000 1.526 36 Y CB 0.250 38.210 38.460 -0.833 0.000 1.284 36 Y HN -0.027 nan 8.280 nan 0.000 0.586 37 D N 4.446 124.248 120.400 -0.997 0.000 2.746 37 D HA -0.298 4.713 4.640 0.618 0.000 0.241 37 D C -0.353 175.767 176.300 -0.300 0.000 1.140 37 D CA 1.521 55.082 54.000 -0.732 0.000 0.707 37 D CB -1.618 38.657 40.800 -0.875 0.000 1.034 37 D HN 0.910 nan 8.370 nan 0.000 0.423 38 N N -0.087 118.487 118.700 -0.210 0.000 2.714 38 N HA -0.299 4.812 4.740 0.618 0.000 0.252 38 N C -0.085 175.505 175.510 0.133 0.000 1.014 38 N CA 0.966 54.009 53.050 -0.012 0.000 0.735 38 N CB -1.274 37.230 38.487 0.027 0.000 0.924 38 N HN 0.567 nan 8.380 nan 0.000 0.540 39 Y N -4.271 115.998 120.300 -0.051 0.000 4.729 39 Y HA -0.332 4.589 4.550 0.619 0.000 0.239 39 Y C 1.420 177.317 175.900 -0.006 0.000 1.043 39 Y CA 0.751 58.846 58.100 -0.009 0.000 2.045 39 Y CB -1.984 36.480 38.460 0.006 0.000 1.599 39 Y HN 0.440 nan 8.280 nan 0.000 0.655 40 I N -0.131 120.466 120.570 0.045 0.000 2.315 40 I HA -0.030 4.511 4.170 0.618 0.000 0.248 40 I C 1.784 177.937 176.117 0.060 0.000 1.117 40 I CA 1.424 62.747 61.300 0.037 0.000 1.404 40 I CB -0.524 37.471 38.000 -0.009 0.000 1.071 40 I HN 0.548 nan 8.210 nan 0.000 0.419 41 G N -0.457 108.375 108.800 0.052 0.000 2.757 41 G HA2 -0.296 4.035 3.960 0.618 0.000 0.638 41 G HA3 -0.296 4.035 3.960 0.618 0.000 0.638 41 G C -0.207 174.769 174.900 0.126 0.000 1.344 41 G CA -0.260 44.904 45.100 0.108 0.000 0.855 41 G HN 0.168 nan 8.290 nan 0.000 0.537 42 Y N 1.604 121.923 120.300 0.031 0.000 2.490 42 Y HA 0.234 5.154 4.550 0.616 0.000 0.281 42 Y C 2.731 178.483 175.900 -0.246 0.000 1.174 42 Y CA 1.387 59.345 58.100 -0.237 0.000 1.295 42 Y CB 0.147 38.182 38.460 -0.709 0.000 1.062 42 Y HN 0.787 nan 8.280 nan 0.000 0.522 43 G N 1.486 110.281 108.800 -0.008 0.000 2.480 43 G HA2 -0.241 4.090 3.960 0.618 0.000 0.216 43 G HA3 -0.241 4.090 3.960 0.618 0.000 0.216 43 G C -0.595 174.302 174.900 -0.005 0.000 1.200 43 G CA 0.871 45.950 45.100 -0.035 0.000 0.782 43 G HN 0.266 nan 8.290 nan 0.000 0.554 44 P HA -0.069 nan 4.420 nan 0.000 0.215 44 P C 2.145 179.483 177.300 0.064 0.000 1.157 44 P CA 0.801 63.934 63.100 0.055 0.000 0.868 44 P CB -0.169 31.567 31.700 0.060 0.000 0.788 45 V N -0.670 119.286 119.914 0.071 0.000 2.490 45 V HA -0.194 4.298 4.120 0.618 0.000 0.250 45 V C 2.113 178.204 176.094 -0.006 0.000 1.061 45 V CA 1.562 63.893 62.300 0.052 0.000 1.064 45 V CB -1.047 30.831 31.823 0.091 0.000 0.670 45 V HN 0.007 nan 8.190 nan 0.000 0.461 46 L N -0.978 120.215 121.223 -0.050 0.000 2.093 46 L HA -0.107 4.604 4.340 0.618 0.000 0.208 46 L C 2.459 179.357 176.870 0.047 0.000 1.085 46 L CA 1.201 56.000 54.840 -0.069 0.000 0.755 46 L CB -0.584 41.367 42.059 -0.181 0.000 0.904 46 L HN 0.225 nan 8.230 nan 0.000 0.435 47 V N -0.134 119.833 119.914 0.088 0.000 2.295 47 V HA -0.300 4.191 4.120 0.618 0.000 0.246 47 V C 2.651 178.923 176.094 0.296 0.000 1.049 47 V CA 1.845 64.270 62.300 0.210 0.000 1.024 47 V CB -0.660 31.240 31.823 0.128 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.433 120.185 120.500 0.197 0.000 2.096 48 R HA -0.171 4.540 4.340 0.618 0.000 0.235 48 R C 2.286 178.614 176.300 0.046 0.000 1.127 48 R CA 1.640 57.858 56.100 0.197 0.000 0.968 48 R CB -0.337 29.989 30.300 0.044 0.000 0.861 48 R HN 0.445 nan 8.270 nan 0.000 0.440 49 L N 0.685 121.888 121.223 -0.032 0.000 2.012 49 L HA -0.102 4.609 4.340 0.618 0.000 0.210 49 L C 2.250 179.101 176.870 -0.032 0.000 1.073 49 L CA 2.240 56.983 54.840 -0.161 0.000 0.748 49 L CB -0.770 41.151 42.059 -0.230 0.000 0.891 49 L HN 0.209 nan 8.230 nan 0.000 0.431 50 A N -0.375 122.525 122.820 0.133 0.000 1.940 50 A HA -0.284 4.407 4.320 0.618 0.000 0.219 50 A C 2.279 180.032 177.584 0.282 0.000 1.176 50 A CA 1.873 54.037 52.037 0.212 0.000 0.631 50 A CB -1.446 17.725 19.000 0.286 0.000 0.814 50 A HN 0.842 nan 8.150 nan 0.000 0.446 51 W N -0.090 121.349 121.300 0.231 0.000 2.379 51 W HA -0.180 4.854 4.660 0.624 0.000 0.307 51 W C 1.821 178.533 176.519 0.322 0.000 1.200 51 W CA 1.627 59.148 57.345 0.293 0.000 1.297 51 W CB -0.673 29.027 29.460 0.400 0.000 1.140 51 W HN 0.574 nan 8.180 nan 0.000 0.507 52 H N 1.080 119.943 119.070 -0.345 0.000 2.423 52 H HA -0.144 4.820 4.556 0.681 0.000 0.297 52 H C 2.227 177.415 175.328 -0.234 0.000 1.075 52 H CA 1.760 57.486 56.048 -0.536 0.000 1.342 52 H CB 0.079 29.600 29.762 -0.402 0.000 1.395 52 H HN 0.293 nan 8.280 nan 0.000 0.530 53 I N -1.437 119.136 120.570 0.005 0.000 2.676 53 I HA -0.056 4.485 4.170 0.618 0.000 0.259 53 I C 1.874 178.067 176.117 0.127 0.000 1.194 53 I CA 1.020 62.367 61.300 0.078 0.000 1.473 53 I CB 0.071 38.137 38.000 0.109 0.000 1.096 53 I HN -0.092 nan 8.210 nan 0.000 0.443 54 S N 1.104 116.878 115.700 0.124 0.000 2.456 54 S HA 0.208 5.049 4.470 0.618 0.000 0.224 54 S C 1.940 176.656 174.600 0.194 0.000 1.035 54 S CA 0.651 58.946 58.200 0.158 0.000 0.940 54 S CB -0.326 62.977 63.200 0.171 0.000 0.799 54 S HN 0.666 nan 8.310 nan 0.000 0.508 55 G N 1.880 110.729 108.800 0.081 0.000 2.848 55 G HA2 -0.062 4.269 3.960 0.618 0.000 0.208 55 G HA3 -0.062 4.269 3.960 0.618 0.000 0.208 55 G C 1.301 176.221 174.900 0.033 0.000 1.152 55 G CA 1.128 46.254 45.100 0.044 0.000 0.789 55 G HN 0.595 nan 8.290 nan 0.000 0.531 56 T N -3.519 111.068 114.554 0.055 0.000 3.118 56 T HA -0.037 4.684 4.350 0.618 0.000 0.260 56 T C 0.922 175.722 174.700 0.166 0.000 1.139 56 T CA -0.566 61.585 62.100 0.084 0.000 1.085 56 T CB -0.107 68.819 68.868 0.096 0.000 0.934 56 T HN 0.206 nan 8.240 nan 0.000 0.518 57 W N 3.010 124.327 121.300 0.029 0.000 2.193 57 W HA 0.388 5.409 4.660 0.602 0.000 0.338 57 W C -0.533 175.981 176.519 -0.008 0.000 1.310 57 W CA -0.453 56.911 57.345 0.032 0.000 1.243 57 W CB 0.323 29.813 29.460 0.050 0.000 1.165 57 W HN 0.027 nan 8.180 nan 0.000 0.566 58 D N 4.926 124.940 120.400 -0.644 0.000 2.505 58 D HA 0.081 5.092 4.640 0.618 0.000 0.250 58 D C 0.954 176.495 176.300 -1.265 0.000 1.164 58 D CA -0.428 53.140 54.000 -0.721 0.000 0.870 58 D CB 1.351 41.975 40.800 -0.294 0.000 1.160 58 D HN 0.584 nan 8.370 nan 0.000 0.549 59 K N 2.670 122.144 120.400 -1.544 0.000 2.280 59 K HA -0.175 4.516 4.320 0.618 0.000 0.202 59 K C 0.683 176.869 176.600 -0.690 0.000 1.047 59 K CA 1.196 56.642 56.287 -1.402 0.000 0.942 59 K CB -0.181 31.715 32.500 -1.006 0.000 0.739 59 K HN 0.419 nan 8.250 nan 0.000 0.457 60 H N 1.378 120.203 119.070 -0.408 0.000 2.389 60 H HA -0.062 4.856 4.556 0.604 0.000 0.299 60 H C 0.819 176.040 175.328 -0.180 0.000 1.081 60 H CA 1.656 57.565 56.048 -0.230 0.000 1.345 60 H CB 0.106 29.754 29.762 -0.190 0.000 1.393 60 H HN 0.668 nan 8.280 nan 0.000 0.520 61 D N -2.161 118.182 120.400 -0.096 0.000 2.539 61 D HA 0.015 5.026 4.640 0.618 0.000 0.232 61 D C 0.037 176.290 176.300 -0.078 0.000 1.256 61 D CA -0.241 53.716 54.000 -0.071 0.000 0.810 61 D CB -0.496 40.276 40.800 -0.047 0.000 1.090 61 D HN 0.075 nan 8.370 nan 0.000 0.519 62 N N 0.792 119.421 118.700 -0.118 0.000 2.708 62 N HA -0.189 4.922 4.740 0.618 0.000 0.249 62 N C -0.654 174.918 175.510 0.104 0.000 1.097 62 N CA 1.279 54.365 53.050 0.059 0.000 0.710 62 N CB -1.675 36.869 38.487 0.096 0.000 1.032 62 N HN 0.599 nan 8.380 nan 0.000 0.551 63 T N -3.214 111.356 114.554 0.026 0.000 2.849 63 T HA 0.650 5.371 4.350 0.618 0.000 0.284 63 T C 1.344 176.162 174.700 0.197 0.000 1.004 63 T CA 0.187 62.351 62.100 0.107 0.000 1.021 63 T CB 1.482 70.375 68.868 0.042 0.000 1.013 63 T HN 1.083 nan 8.240 nan 0.000 0.527 64 G N 0.215 109.153 108.800 0.230 0.000 2.601 64 G HA2 0.322 4.653 3.960 0.618 0.000 0.252 64 G HA3 0.322 4.653 3.960 0.618 0.000 0.252 64 G C 0.407 175.533 174.900 0.377 0.000 1.294 64 G CA 0.096 45.354 45.100 0.263 0.000 0.912 64 G HN 2.785 nan 8.290 nan 0.000 0.574 65 G N -2.957 106.055 108.800 0.354 0.000 2.746 65 G HA2 0.310 4.641 3.960 0.618 0.000 0.685 65 G HA3 0.310 4.641 3.960 0.618 0.000 0.685 65 G C 1.162 176.185 174.900 0.206 0.000 1.350 65 G CA 1.116 46.382 45.100 0.277 0.000 0.837 65 G HN 2.473 nan 8.290 nan 0.000 0.564 66 S N -0.965 114.819 115.700 0.140 0.000 2.453 66 S HA -0.112 4.729 4.470 0.618 0.000 0.231 66 S C 1.915 176.604 174.600 0.149 0.000 1.005 66 S CA 1.868 60.161 58.200 0.155 0.000 0.949 66 S CB -0.322 62.947 63.200 0.114 0.000 0.774 66 S HN 1.397 nan 8.310 nan 0.000 0.510 67 Y N 2.879 123.166 120.300 -0.021 0.000 2.114 67 Y HA -0.074 4.844 4.550 0.614 0.000 0.282 67 Y C 2.387 178.232 175.900 -0.092 0.000 1.165 67 Y CA 1.675 59.709 58.100 -0.110 0.000 1.148 67 Y CB -0.940 37.370 38.460 -0.249 0.000 0.972 67 Y HN 0.358 nan 8.280 nan 0.000 0.504 68 G N -1.574 107.266 108.800 0.067 0.000 2.813 68 G HA2 0.183 4.514 3.960 0.618 0.000 0.209 68 G HA3 0.183 4.514 3.960 0.618 0.000 0.209 68 G C 1.246 176.200 174.900 0.089 0.000 1.150 68 G CA 0.326 45.451 45.100 0.043 0.000 0.785 68 G HN 0.934 nan 8.290 nan 0.000 0.535 69 G N 0.347 109.228 108.800 0.135 0.000 2.249 69 G HA2 -0.310 4.021 3.960 0.618 0.000 0.273 69 G HA3 -0.310 4.021 3.960 0.618 0.000 0.273 69 G C 1.162 176.260 174.900 0.331 0.000 1.036 69 G CA 1.438 46.670 45.100 0.220 0.000 0.824 69 G HN 1.117 nan 8.290 nan 0.000 0.504 70 T N -3.414 111.348 114.554 0.347 0.000 3.085 70 T HA -0.038 4.683 4.350 0.618 0.000 0.263 70 T C 1.781 176.681 174.700 0.335 0.000 1.127 70 T CA 1.341 63.677 62.100 0.393 0.000 1.103 70 T CB -0.130 68.977 68.868 0.398 0.000 0.921 70 T HN 0.698 nan 8.240 nan 0.000 0.510 71 Y N 3.389 123.827 120.300 0.230 0.000 2.384 71 Y HA -0.156 4.760 4.550 0.610 0.000 0.289 71 Y C 2.449 178.386 175.900 0.062 0.000 1.152 71 Y CA 1.330 59.499 58.100 0.115 0.000 1.258 71 Y CB -0.294 38.123 38.460 -0.070 0.000 0.979 71 Y HN 0.297 nan 8.280 nan 0.000 0.549 72 R N -0.979 119.542 120.500 0.036 0.000 2.285 72 R HA -0.065 4.646 4.340 0.618 0.000 0.213 72 R C -0.544 175.441 176.300 -0.524 0.000 1.068 72 R CA 0.389 56.325 56.100 -0.273 0.000 1.004 72 R CB -0.732 29.478 30.300 -0.150 0.000 0.873 72 R HN 0.184 nan 8.270 nan 0.000 0.467 73 F N 2.490 122.379 119.950 -0.102 0.000 2.397 73 F HA 0.258 5.153 4.527 0.613 0.000 0.331 73 F C 1.521 177.240 175.800 -0.135 0.000 1.090 73 F CA -1.573 56.364 58.000 -0.106 0.000 1.065 73 F CB 1.686 40.673 39.000 -0.022 0.000 1.184 73 F HN -0.142 nan 8.300 nan 0.000 0.499 74 K N 1.400 121.851 120.400 0.085 0.000 2.074 74 K HA -0.257 4.434 4.320 0.618 0.000 0.209 74 K C 1.727 178.363 176.600 0.059 0.000 1.048 74 K CA 1.976 58.275 56.287 0.020 0.000 0.926 74 K CB -0.245 32.258 32.500 0.006 0.000 0.713 74 K HN 0.619 nan 8.250 nan 0.000 0.444 75 K N 1.251 121.693 120.400 0.069 0.000 2.032 75 K HA -0.242 4.449 4.320 0.618 0.000 0.209 75 K C 2.264 178.897 176.600 0.056 0.000 1.048 75 K CA 2.073 58.392 56.287 0.054 0.000 0.927 75 K CB -0.017 32.510 32.500 0.045 0.000 0.712 75 K HN 0.421 nan 8.250 nan 0.000 0.441 76 E N -0.708 119.535 120.200 0.071 0.000 2.086 76 E HA -0.140 4.581 4.350 0.618 0.000 0.190 76 E C 1.860 178.443 176.600 -0.029 0.000 0.975 76 E CA 0.530 56.966 56.400 0.060 0.000 0.813 76 E CB -0.175 29.600 29.700 0.124 0.000 0.768 76 E HN 0.319 nan 8.360 nan 0.000 0.457 77 F N 2.010 121.720 119.950 -0.401 0.000 2.154 77 F HA -0.198 4.701 4.527 0.620 0.000 0.301 77 F C 1.588 177.246 175.800 -0.236 0.000 1.087 77 F CA 1.492 59.114 58.000 -0.630 0.000 1.274 77 F CB 0.061 38.659 39.000 -0.670 0.000 1.009 77 F HN 0.067 nan 8.300 nan 0.000 0.485 78 N N 0.289 118.996 118.700 0.012 0.000 2.322 78 N HA -0.044 5.067 4.740 0.618 0.000 0.194 78 N C -0.353 175.155 175.510 -0.004 0.000 1.126 78 N CA 0.194 53.246 53.050 0.003 0.000 0.845 78 N CB -0.636 37.883 38.487 0.055 0.000 0.976 78 N HN 0.248 nan 8.380 nan 0.000 0.475 79 D N 1.656 122.056 120.400 0.000 0.000 2.487 79 D HA -0.003 5.008 4.640 0.618 0.000 0.243 79 D C -1.414 174.895 176.300 0.014 0.000 1.154 79 D CA -1.468 52.542 54.000 0.017 0.000 0.876 79 D CB 1.352 42.170 40.800 0.030 0.000 1.161 79 D HN 0.030 nan 8.370 nan 0.000 0.478 80 P HA -0.125 nan 4.420 nan 0.000 0.217 80 P C 1.163 178.491 177.300 0.046 0.000 1.148 80 P CA 1.016 64.131 63.100 0.025 0.000 0.828 80 P CB 0.210 31.926 31.700 0.026 0.000 0.783 81 S N -0.980 114.749 115.700 0.049 0.000 2.442 81 S HA -0.076 4.766 4.470 0.618 0.000 0.236 81 S C 1.322 176.021 174.600 0.165 0.000 1.007 81 S CA 0.948 59.194 58.200 0.077 0.000 0.965 81 S CB -0.722 62.469 63.200 -0.014 0.000 0.773 81 S HN 0.243 nan 8.310 nan 0.000 0.504 82 N N 1.342 120.117 118.700 0.124 0.000 2.235 82 N HA 0.289 5.400 4.740 0.618 0.000 0.209 82 N C -0.009 175.516 175.510 0.025 0.000 1.122 82 N CA -0.024 53.112 53.050 0.144 0.000 0.845 82 N CB 0.144 38.729 38.487 0.163 0.000 1.004 82 N HN 0.298 nan 8.380 nan 0.000 0.499 83 A N -0.031 122.801 122.820 0.019 0.000 2.548 83 A HA 0.450 5.141 4.320 0.618 0.000 0.247 83 A C 1.470 179.040 177.584 -0.024 0.000 1.067 83 A CA 0.860 52.886 52.037 -0.018 0.000 0.757 83 A CB -0.321 18.683 19.000 0.007 0.000 0.996 83 A HN 0.442 nan 8.150 nan 0.000 0.504 84 G N 1.247 110.013 108.800 -0.057 0.000 2.254 84 G HA2 -0.247 4.084 3.960 0.618 0.000 0.225 84 G HA3 -0.247 4.084 3.960 0.618 0.000 0.225 84 G C 0.860 175.736 174.900 -0.040 0.000 1.003 84 G CA 0.298 45.364 45.100 -0.057 0.000 0.622 84 G HN 0.754 nan 8.290 nan 0.000 0.507 85 L N 0.795 121.978 121.223 -0.067 0.000 2.376 85 L HA -0.007 4.704 4.340 0.618 0.000 0.219 85 L C 2.872 179.739 176.870 -0.005 0.000 1.133 85 L CA 1.580 56.375 54.840 -0.075 0.000 0.816 85 L CB -0.327 41.641 42.059 -0.152 0.000 0.933 85 L HN 0.317 nan 8.230 nan 0.000 0.449 86 Q N -0.075 119.682 119.800 -0.071 0.000 2.181 86 Q HA -0.189 4.522 4.340 0.618 0.000 0.205 86 Q C 1.938 178.074 176.000 0.226 0.000 0.980 86 Q CA 1.319 57.144 55.803 0.037 0.000 0.862 86 Q CB -0.282 28.418 28.738 -0.063 0.000 0.905 86 Q HN 0.467 nan 8.270 nan 0.000 0.429 87 N N -0.217 118.575 118.700 0.152 0.000 2.166 87 N HA -0.114 4.997 4.740 0.618 0.000 0.186 87 N C 1.785 177.398 175.510 0.172 0.000 1.019 87 N CA 1.505 54.666 53.050 0.184 0.000 0.856 87 N CB -0.458 38.136 38.487 0.177 0.000 0.993 87 N HN 0.423 nan 8.380 nan 0.000 0.426 88 G N 0.246 109.113 108.800 0.112 0.000 2.402 88 G HA2 -0.216 4.115 3.960 0.618 0.000 0.216 88 G HA3 -0.216 4.115 3.960 0.618 0.000 0.216 88 G C 1.396 176.378 174.900 0.136 0.000 1.162 88 G CA 0.078 45.207 45.100 0.049 0.000 0.777 88 G HN 0.254 nan 8.290 nan 0.000 0.539 89 F N 1.562 121.566 119.950 0.091 0.000 2.126 89 F HA 0.005 4.903 4.527 0.619 0.000 0.299 89 F C 2.684 178.604 175.800 0.200 0.000 1.096 89 F CA 1.809 59.939 58.000 0.217 0.000 1.255 89 F CB -0.012 39.276 39.000 0.479 0.000 0.997 89 F HN 0.024 nan 8.300 nan 0.000 0.479 90 K N -0.731 119.841 120.400 0.287 0.000 2.097 90 K HA -0.214 4.477 4.320 0.618 0.000 0.206 90 K C 2.073 178.642 176.600 -0.051 0.000 1.049 90 K CA 1.714 58.075 56.287 0.123 0.000 0.933 90 K CB -0.650 31.962 32.500 0.186 0.000 0.717 90 K HN 0.343 nan 8.250 nan 0.000 0.442 91 F N 1.696 121.483 119.950 -0.271 0.000 2.126 91 F HA -0.173 4.726 4.527 0.620 0.000 0.299 91 F C 1.621 177.219 175.800 -0.337 0.000 1.096 91 F CA 1.397 59.106 58.000 -0.485 0.000 1.255 91 F CB -0.075 38.438 39.000 -0.812 0.000 0.997 91 F HN -0.103 nan 8.300 nan 0.000 0.479 92 L N -0.194 121.012 121.223 -0.029 0.000 2.395 92 L HA -0.071 4.640 4.340 0.618 0.000 0.218 92 L C 2.199 178.929 176.870 -0.233 0.000 1.130 92 L CA 0.589 55.366 54.840 -0.105 0.000 0.826 92 L CB -0.644 41.411 42.059 -0.006 0.000 0.941 92 L HN 0.184 nan 8.230 nan 0.000 0.451 93 E N 0.744 120.767 120.200 -0.294 0.000 2.038 93 E HA -0.213 4.508 4.350 0.618 0.000 0.195 93 E C -0.599 175.896 176.600 -0.176 0.000 1.000 93 E CA 1.551 57.799 56.400 -0.253 0.000 0.803 93 E CB -0.779 28.791 29.700 -0.216 0.000 0.750 93 E HN 0.443 nan 8.360 nan 0.000 0.448 94 P HA -0.117 nan 4.420 nan 0.000 0.221 94 P C 1.344 178.547 177.300 -0.161 0.000 1.150 94 P CA 0.979 63.967 63.100 -0.188 0.000 0.800 94 P CB -0.025 31.537 31.700 -0.230 0.000 0.787 95 I N -0.216 120.253 120.570 -0.168 0.000 2.202 95 I HA -0.211 4.330 4.170 0.618 0.000 0.242 95 I C 2.597 178.732 176.117 0.030 0.000 1.091 95 I CA 1.581 62.847 61.300 -0.058 0.000 1.368 95 I CB -1.939 35.985 38.000 -0.127 0.000 1.058 95 I HN 0.124 nan 8.210 nan 0.000 0.410 96 H N 0.814 119.792 119.070 -0.154 0.000 2.389 96 H HA -0.177 4.750 4.556 0.618 0.000 0.299 96 H C 2.377 177.601 175.328 -0.173 0.000 1.081 96 H CA 1.316 57.259 56.048 -0.176 0.000 1.345 96 H CB 0.359 30.003 29.762 -0.198 0.000 1.393 96 H HN 0.181 nan 8.280 nan 0.000 0.520 97 K N 0.785 121.150 120.400 -0.058 0.000 2.097 97 K HA -0.193 4.498 4.320 0.618 0.000 0.206 97 K C 2.136 178.627 176.600 -0.180 0.000 1.049 97 K CA 1.732 57.940 56.287 -0.132 0.000 0.933 97 K CB 0.052 32.474 32.500 -0.129 0.000 0.717 97 K HN 0.339 nan 8.250 nan 0.000 0.442 98 E N -0.755 119.298 120.200 -0.244 0.000 2.152 98 E HA -0.113 4.608 4.350 0.618 0.000 0.192 98 E C -0.366 175.804 176.600 -0.717 0.000 0.983 98 E CA 0.720 56.816 56.400 -0.507 0.000 0.818 98 E CB 0.202 29.498 29.700 -0.674 0.000 0.758 98 E HN 0.216 nan 8.360 nan 0.000 0.467 99 F N 0.540 120.362 119.950 -0.213 0.000 2.471 99 F HA 0.304 5.202 4.527 0.619 0.000 0.318 99 F C -1.921 173.556 175.800 -0.539 0.000 1.308 99 F CA -2.088 55.629 58.000 -0.473 0.000 1.162 99 F CB 1.590 40.167 39.000 -0.705 0.000 1.383 99 F HN -0.004 nan 8.300 nan 0.000 0.552 100 P HA -0.138 nan 4.420 nan 0.000 0.230 100 P C 1.413 178.701 177.300 -0.019 0.000 1.158 100 P CA 1.081 64.121 63.100 -0.101 0.000 0.769 100 P CB -0.076 31.578 31.700 -0.077 0.000 0.807 101 W N -0.323 121.035 121.300 0.097 0.000 2.595 101 W HA 0.171 5.203 4.660 0.619 0.000 0.257 101 W C 0.721 177.310 176.519 0.117 0.000 1.267 101 W CA -0.478 56.914 57.345 0.079 0.000 1.300 101 W CB -1.238 28.248 29.460 0.044 0.000 1.120 101 W HN -0.150 nan 8.180 nan 0.000 0.618 102 I N 3.852 124.242 120.570 -0.300 0.000 2.575 102 I HA 0.032 4.573 4.170 0.618 0.000 0.285 102 I C 1.135 177.275 176.117 0.039 0.000 1.085 102 I CA -0.102 61.094 61.300 -0.173 0.000 1.403 102 I CB 1.120 38.753 38.000 -0.611 0.000 1.409 102 I HN -0.112 nan 8.210 nan 0.000 0.557 103 S N 4.304 120.052 115.700 0.080 0.000 2.600 103 S HA 0.133 4.974 4.470 0.618 0.000 0.265 103 S C 0.979 175.474 174.600 -0.176 0.000 1.325 103 S CA -0.396 57.807 58.200 0.005 0.000 1.002 103 S CB 1.571 64.757 63.200 -0.024 0.000 0.921 103 S HN 0.730 nan 8.310 nan 0.000 0.554 104 S N 1.872 117.445 115.700 -0.212 0.000 2.355 104 S HA 0.010 4.851 4.470 0.618 0.000 0.222 104 S C 2.150 176.240 174.600 -0.850 0.000 1.031 104 S CA 1.228 59.070 58.200 -0.597 0.000 0.993 104 S CB -1.185 61.803 63.200 -0.353 0.000 0.859 104 S HN 0.954 nan 8.310 nan 0.000 0.453 105 G N 1.651 110.243 108.800 -0.346 0.000 2.422 105 G HA2 -0.227 4.104 3.960 0.618 0.000 0.218 105 G HA3 -0.227 4.104 3.960 0.618 0.000 0.218 105 G C 1.027 175.912 174.900 -0.025 0.000 1.146 105 G CA 1.061 46.092 45.100 -0.115 0.000 0.769 105 G HN 0.371 nan 8.290 nan 0.000 0.547 106 D N -0.039 120.362 120.400 0.002 0.000 2.117 106 D HA -0.086 4.926 4.640 0.618 0.000 0.197 106 D C 2.368 178.752 176.300 0.140 0.000 0.987 106 D CA 0.491 54.664 54.000 0.289 0.000 0.829 106 D CB -0.326 40.719 40.800 0.407 0.000 0.961 106 D HN 0.227 nan 8.370 nan 0.000 0.460 107 L N 0.088 121.187 121.223 -0.206 0.000 2.017 107 L HA -0.134 4.577 4.340 0.618 0.000 0.208 107 L C 1.947 178.742 176.870 -0.126 0.000 1.073 107 L CA 1.544 56.187 54.840 -0.329 0.000 0.745 107 L CB -0.712 40.953 42.059 -0.658 0.000 0.894 107 L HN -0.107 nan 8.230 nan 0.000 0.432 108 F N -0.022 119.909 119.950 -0.032 0.000 2.134 108 F HA -0.169 4.730 4.527 0.620 0.000 0.299 108 F C 2.910 178.726 175.800 0.027 0.000 1.097 108 F CA 1.182 59.180 58.000 -0.004 0.000 1.264 108 F CB -1.880 37.139 39.000 0.031 0.000 1.001 108 F HN 0.332 nan 8.300 nan 0.000 0.479 109 S N 0.272 116.134 115.700 0.270 0.000 2.368 109 S HA -0.143 4.699 4.470 0.618 0.000 0.224 109 S C 2.002 176.696 174.600 0.156 0.000 1.029 109 S CA 0.914 59.272 58.200 0.264 0.000 0.988 109 S CB -1.058 62.368 63.200 0.376 0.000 0.838 109 S HN 0.264 nan 8.310 nan 0.000 0.462 110 L N 2.890 124.084 121.223 -0.047 0.000 2.131 110 L HA 0.198 4.909 4.340 0.618 0.000 0.210 110 L C 2.400 179.113 176.870 -0.261 0.000 1.092 110 L CA 1.715 56.255 54.840 -0.500 0.000 0.759 110 L CB -1.437 40.121 42.059 -0.834 0.000 0.903 110 L HN 0.393 nan 8.230 nan 0.000 0.435 111 G N -0.942 107.782 108.800 -0.126 0.000 2.440 111 G HA2 -0.257 4.074 3.960 0.618 0.000 0.218 111 G HA3 -0.257 4.074 3.960 0.618 0.000 0.218 111 G C 1.512 176.389 174.900 -0.039 0.000 1.154 111 G CA 0.656 45.701 45.100 -0.091 0.000 0.767 111 G HN 0.580 nan 8.290 nan 0.000 0.552 112 G N 0.235 109.089 108.800 0.089 0.000 2.402 112 G HA2 -0.107 4.224 3.960 0.618 0.000 0.216 112 G HA3 -0.107 4.224 3.960 0.618 0.000 0.216 112 G C 1.790 176.850 174.900 0.268 0.000 1.162 112 G CA 1.134 46.381 45.100 0.245 0.000 0.777 112 G HN 0.316 nan 8.290 nan 0.000 0.539 113 V N 1.152 121.215 119.914 0.249 0.000 2.287 113 V HA -0.208 4.283 4.120 0.618 0.000 0.248 113 V C 3.192 179.348 176.094 0.103 0.000 1.053 113 V CA 2.439 64.882 62.300 0.238 0.000 1.027 113 V CB -0.974 30.980 31.823 0.219 0.000 0.646 113 V HN 0.401 nan 8.190 nan 0.000 0.447 114 T N 0.347 114.858 114.554 -0.073 0.000 2.708 114 T HA -0.180 4.541 4.350 0.618 0.000 0.266 114 T C 2.062 176.630 174.700 -0.222 0.000 1.037 114 T CA 1.664 63.551 62.100 -0.354 0.000 1.146 114 T CB -0.486 67.956 68.868 -0.710 0.000 0.865 114 T HN 0.579 nan 8.240 nan 0.000 0.435 115 A N 1.085 123.817 122.820 -0.147 0.000 1.877 115 A HA -0.071 4.620 4.320 0.618 0.000 0.216 115 A C 2.617 180.151 177.584 -0.084 0.000 1.186 115 A CA 1.553 53.526 52.037 -0.107 0.000 0.620 115 A CB -1.148 17.802 19.000 -0.082 0.000 0.822 115 A HN 0.340 nan 8.150 nan 0.000 0.443 116 V N 0.120 119.969 119.914 -0.110 0.000 2.287 116 V HA -0.351 4.140 4.120 0.618 0.000 0.248 116 V C 2.698 178.649 176.094 -0.239 0.000 1.053 116 V CA 2.396 64.526 62.300 -0.283 0.000 1.027 116 V CB -0.967 30.576 31.823 -0.468 0.000 0.646 116 V HN 0.650 nan 8.190 nan 0.000 0.447 117 Q N -0.791 118.954 119.800 -0.092 0.000 2.079 117 Q HA -0.178 4.533 4.340 0.618 0.000 0.200 117 Q C 2.326 178.352 176.000 0.043 0.000 0.974 117 Q CA 1.236 57.041 55.803 0.003 0.000 0.840 117 Q CB -0.187 28.664 28.738 0.188 0.000 0.898 117 Q HN 0.600 nan 8.270 nan 0.000 0.430 118 E N 0.481 120.700 120.200 0.032 0.000 2.204 118 E HA -0.079 4.642 4.350 0.618 0.000 0.194 118 E C 1.509 178.132 176.600 0.039 0.000 0.989 118 E CA 0.823 57.246 56.400 0.039 0.000 0.824 118 E CB -0.018 29.670 29.700 -0.019 0.000 0.756 118 E HN 0.443 nan 8.360 nan 0.000 0.477 119 M N 0.182 119.796 119.600 0.023 0.000 2.639 119 M HA -0.004 4.847 4.480 0.618 0.000 0.220 119 M C -0.235 176.124 176.300 0.098 0.000 1.155 119 M CA 0.428 55.765 55.300 0.062 0.000 1.003 119 M CB -0.085 32.560 32.600 0.075 0.000 1.725 119 M HN -0.021 nan 8.290 nan 0.000 0.489 120 Q N -1.402 118.445 119.800 0.078 0.000 2.493 120 Q HA -0.129 4.582 4.340 0.618 0.000 0.260 120 Q C 0.470 176.563 176.000 0.155 0.000 0.905 120 Q CA 0.251 56.130 55.803 0.128 0.000 1.140 120 Q CB -2.297 26.537 28.738 0.160 0.000 1.435 120 Q HN 0.739 nan 8.270 nan 0.000 0.581 121 G N 1.104 109.844 108.800 -0.100 0.000 2.535 121 G HA2 0.513 4.844 3.960 0.618 0.000 0.282 121 G HA3 0.513 4.844 3.960 0.618 0.000 0.282 121 G C -2.187 172.357 174.900 -0.592 0.000 1.350 121 G CA -0.752 43.966 45.100 -0.636 0.000 1.039 121 G HN 0.042 nan 8.290 nan 0.000 0.509 122 P HA 0.172 nan 4.420 nan 0.000 0.272 122 P C -0.572 176.602 177.300 -0.210 0.000 1.230 122 P CA -0.436 62.415 63.100 -0.415 0.000 0.788 122 P CB 0.728 32.152 31.700 -0.460 0.000 0.949 123 K N 1.722 122.092 120.400 -0.049 0.000 2.448 123 K HA 0.199 4.890 4.320 0.618 0.000 0.278 123 K C 0.178 176.781 176.600 0.005 0.000 1.009 123 K CA 0.105 56.393 56.287 0.002 0.000 0.995 123 K CB 0.031 32.544 32.500 0.023 0.000 0.917 123 K HN 0.409 nan 8.250 nan 0.000 0.481 124 I N 5.500 126.110 120.570 0.067 0.000 2.390 124 I HA 0.228 4.769 4.170 0.618 0.000 0.283 124 I C -2.291 173.909 176.117 0.139 0.000 1.016 124 I CA -2.934 58.434 61.300 0.113 0.000 1.151 124 I CB 1.011 39.146 38.000 0.224 0.000 1.293 124 I HN 0.136 nan 8.210 nan 0.000 0.458 125 P HA 0.030 nan 4.420 nan 0.000 0.266 125 P C -1.017 176.351 177.300 0.114 0.000 1.195 125 P CA 0.217 63.336 63.100 0.031 0.000 0.768 125 P CB 0.563 32.224 31.700 -0.064 0.000 0.838 126 W N 3.905 125.144 121.300 -0.101 0.000 2.998 126 W HA 0.466 5.495 4.660 0.614 0.000 0.335 126 W C -1.071 175.339 176.519 -0.182 0.000 1.110 126 W CA -0.616 56.703 57.345 -0.043 0.000 1.230 126 W CB 1.719 31.299 29.460 0.200 0.000 1.405 126 W HN 0.206 nan 8.180 nan 0.000 0.493 127 R N 4.419 124.287 120.500 -1.053 0.000 2.562 127 R HA 0.582 5.293 4.340 0.618 0.000 0.298 127 R C -0.068 175.304 176.300 -1.547 0.000 0.961 127 R CA -0.738 54.684 56.100 -1.131 0.000 0.881 127 R CB 1.281 31.010 30.300 -0.951 0.000 1.159 127 R HN 0.670 nan 8.270 nan 0.000 0.450 128 C N -0.501 118.104 119.300 -1.159 0.000 2.396 128 C HA 0.884 5.715 4.460 0.618 0.000 0.359 128 C C 1.357 176.204 174.990 -0.239 0.000 1.307 128 C CA 0.543 59.086 59.018 -0.792 0.000 2.392 128 C CB 0.479 27.882 27.740 -0.562 0.000 2.245 128 C HN 1.050 nan 8.230 nan 0.000 0.615 129 G N 0.488 109.252 108.800 -0.061 0.000 2.205 129 G HA2 -0.112 4.219 3.960 0.618 0.000 0.180 129 G HA3 -0.112 4.219 3.960 0.618 0.000 0.180 129 G C 0.005 174.858 174.900 -0.078 0.000 1.004 129 G CA -0.269 44.838 45.100 0.011 0.000 0.670 129 G HN 0.973 nan 8.290 nan 0.000 0.496 130 R N -0.092 120.313 120.500 -0.158 0.000 2.623 130 R HA 0.447 5.158 4.340 0.618 0.000 0.271 130 R C -0.122 175.859 176.300 -0.532 0.000 1.043 130 R CA 0.241 56.073 56.100 -0.447 0.000 1.083 130 R CB 1.090 31.231 30.300 -0.265 0.000 0.974 130 R HN 0.096 nan 8.270 nan 0.000 0.436 131 V N 2.967 122.249 119.914 -1.053 0.000 2.487 131 V HA 0.088 4.579 4.120 0.618 0.000 0.298 131 V C -0.559 175.288 176.094 -0.411 0.000 1.028 131 V CA -1.020 60.964 62.300 -0.527 0.000 0.860 131 V CB 1.907 33.554 31.823 -0.292 0.000 0.991 131 V HN 0.679 nan 8.190 nan 0.000 0.427 132 D N 3.275 123.580 120.400 -0.158 0.000 2.493 132 D HA 0.292 5.303 4.640 0.618 0.000 0.240 132 D C 0.576 176.899 176.300 0.038 0.000 1.142 132 D CA 0.556 54.533 54.000 -0.039 0.000 0.872 132 D CB 0.999 41.809 40.800 0.017 0.000 1.173 132 D HN 0.795 nan 8.370 nan 0.000 0.467 133 T N -0.640 113.984 114.554 0.118 0.000 2.942 133 T HA 0.699 5.420 4.350 0.618 0.000 0.289 133 T C -2.662 172.188 174.700 0.251 0.000 1.044 133 T CA -2.137 60.065 62.100 0.170 0.000 1.023 133 T CB 1.866 70.835 68.868 0.169 0.000 1.123 133 T HN -0.056 nan 8.240 nan 0.000 0.512 134 P HA 0.264 nan 4.420 nan 0.000 0.273 134 P C 0.792 177.972 177.300 -0.200 0.000 1.250 134 P CA -0.460 62.678 63.100 0.064 0.000 0.793 134 P CB 0.490 32.196 31.700 0.010 0.000 1.011 135 E N 0.782 120.552 120.200 -0.717 0.000 2.160 135 E HA -0.250 4.471 4.350 0.618 0.000 0.195 135 E C 1.171 177.470 176.600 -0.502 0.000 0.991 135 E CA 1.446 57.068 56.400 -1.297 0.000 0.810 135 E CB -0.237 28.751 29.700 -1.186 0.000 0.742 135 E HN 0.500 nan 8.360 nan 0.000 0.466 136 D N -0.474 119.769 120.400 -0.261 0.000 2.350 136 D HA -0.134 4.877 4.640 0.618 0.000 0.216 136 D C 1.552 177.823 176.300 -0.049 0.000 0.968 136 D CA 1.441 55.367 54.000 -0.122 0.000 0.894 136 D CB -0.235 40.520 40.800 -0.074 0.000 0.909 136 D HN 0.247 nan 8.370 nan 0.000 0.520 137 T N -2.773 111.768 114.554 -0.023 0.000 3.107 137 T HA 0.040 4.761 4.350 0.618 0.000 0.249 137 T C 0.796 175.556 174.700 0.100 0.000 1.096 137 T CA -0.292 61.849 62.100 0.068 0.000 1.012 137 T CB -0.467 68.479 68.868 0.131 0.000 0.977 137 T HN -0.113 nan 8.240 nan 0.000 0.527 138 T N 5.814 120.407 114.554 0.066 0.000 2.853 138 T HA 0.275 4.996 4.350 0.618 0.000 0.298 138 T C -2.341 172.415 174.700 0.094 0.000 0.978 138 T CA -0.839 61.335 62.100 0.123 0.000 1.152 138 T CB 0.787 69.723 68.868 0.113 0.000 0.914 138 T HN 0.325 nan 8.240 nan 0.000 0.539 139 P HA 0.209 nan 4.420 nan 0.000 0.275 139 P C -0.383 176.955 177.300 0.064 0.000 1.228 139 P CA -0.544 62.606 63.100 0.085 0.000 0.786 139 P CB 0.681 32.440 31.700 0.098 0.000 0.927 140 D N 1.213 121.639 120.400 0.044 0.000 2.378 140 D HA 0.058 5.069 4.640 0.618 0.000 0.238 140 D C 0.578 176.900 176.300 0.037 0.000 1.180 140 D CA 0.338 54.359 54.000 0.035 0.000 0.895 140 D CB 0.058 40.873 40.800 0.024 0.000 1.192 140 D HN 0.341 nan 8.370 nan 0.000 0.438 141 N N -0.301 118.419 118.700 0.033 0.000 2.374 141 N HA 0.264 5.375 4.740 0.618 0.000 0.241 141 N C 1.052 176.581 175.510 0.031 0.000 1.262 141 N CA 0.427 53.494 53.050 0.029 0.000 0.880 141 N CB 0.524 39.027 38.487 0.026 0.000 1.105 141 N HN 0.577 nan 8.380 nan 0.000 0.438 142 G N 0.283 109.102 108.800 0.031 0.000 2.184 142 G HA2 -0.231 4.100 3.960 0.618 0.000 0.206 142 G HA3 -0.231 4.100 3.960 0.618 0.000 0.206 142 G C 0.727 175.672 174.900 0.075 0.000 0.995 142 G CA -0.329 44.801 45.100 0.049 0.000 0.651 142 G HN 0.581 nan 8.290 nan 0.000 0.511 143 R N -0.562 119.973 120.500 0.060 0.000 2.280 143 R HA 0.391 5.102 4.340 0.618 0.000 0.195 143 R C 0.993 177.398 176.300 0.174 0.000 0.935 143 R CA 0.068 56.224 56.100 0.093 0.000 1.033 143 R CB 0.219 30.543 30.300 0.041 0.000 0.964 143 R HN 0.388 nan 8.270 nan 0.000 0.489 144 L N 2.219 123.467 121.223 0.042 0.000 2.399 144 L HA 0.359 5.070 4.340 0.618 0.000 0.265 144 L C -1.993 174.823 176.870 -0.089 0.000 1.089 144 L CA -2.249 52.539 54.840 -0.086 0.000 0.802 144 L CB 0.686 42.483 42.059 -0.438 0.000 1.180 144 L HN -0.136 nan 8.230 nan 0.000 0.454 145 P HA 0.171 nan 4.420 nan 0.000 0.281 145 P C -1.449 175.816 177.300 -0.059 0.000 1.249 145 P CA -0.592 62.216 63.100 -0.486 0.000 0.810 145 P CB 0.906 31.983 31.700 -1.040 0.000 1.008 146 D N 0.799 121.227 120.400 0.046 0.000 2.341 146 D HA 0.258 5.269 4.640 0.618 0.000 0.245 146 D C 0.939 177.227 176.300 -0.021 0.000 1.106 146 D CA -0.239 53.747 54.000 -0.024 0.000 0.905 146 D CB 1.040 41.729 40.800 -0.184 0.000 1.202 146 D HN 0.355 nan 8.370 nan 0.000 0.426 147 A N 1.337 124.168 122.820 0.017 0.000 2.267 147 A HA -0.032 4.659 4.320 0.618 0.000 0.213 147 A C 0.870 178.440 177.584 -0.024 0.000 1.192 147 A CA -0.014 52.008 52.037 -0.026 0.000 0.851 147 A CB 0.101 18.994 19.000 -0.179 0.000 0.881 147 A HN 0.532 nan 8.150 nan 0.000 0.494 148 D N -0.257 120.155 120.400 0.020 0.000 2.561 148 D HA 0.120 5.131 4.640 0.618 0.000 0.232 148 D C -0.023 176.263 176.300 -0.023 0.000 1.198 148 D CA 0.015 54.050 54.000 0.059 0.000 0.826 148 D CB 0.272 41.129 40.800 0.095 0.000 0.992 148 D HN 0.048 nan 8.370 nan 0.000 0.490 149 K N 0.604 120.963 120.400 -0.069 0.000 2.279 149 K HA 0.328 5.019 4.320 0.618 0.000 0.238 149 K C 0.048 176.710 176.600 0.104 0.000 1.084 149 K CA -0.558 55.676 56.287 -0.089 0.000 0.885 149 K CB 1.283 33.475 32.500 -0.513 0.000 1.319 149 K HN 0.120 nan 8.250 nan 0.000 0.494 150 D N -1.443 119.064 120.400 0.178 0.000 2.569 150 D HA 0.369 5.380 4.640 0.618 0.000 0.266 150 D C 0.749 177.228 176.300 0.299 0.000 1.164 150 D CA -0.597 53.538 54.000 0.225 0.000 1.071 150 D CB 0.283 41.195 40.800 0.188 0.000 1.183 150 D HN 0.332 nan 8.370 nan 0.000 0.613 151 A N -0.367 122.619 122.820 0.276 0.000 1.933 151 A HA 0.068 4.759 4.320 0.618 0.000 0.218 151 A C 2.056 179.832 177.584 0.321 0.000 1.175 151 A CA 2.059 54.310 52.037 0.358 0.000 0.628 151 A CB -1.553 17.630 19.000 0.305 0.000 0.814 151 A HN 0.662 nan 8.150 nan 0.000 0.444 152 G N -1.701 107.236 108.800 0.229 0.000 2.422 152 G HA2 -0.262 4.069 3.960 0.618 0.000 0.218 152 G HA3 -0.262 4.069 3.960 0.618 0.000 0.218 152 G C 1.526 176.569 174.900 0.238 0.000 1.146 152 G CA 1.219 46.431 45.100 0.187 0.000 0.769 152 G HN 0.627 nan 8.290 nan 0.000 0.547 153 Y N 1.201 121.609 120.300 0.179 0.000 2.145 153 Y HA -0.146 4.766 4.550 0.603 0.000 0.286 153 Y C 2.781 178.844 175.900 0.272 0.000 1.145 153 Y CA 1.788 60.004 58.100 0.194 0.000 1.148 153 Y CB -0.281 38.273 38.460 0.156 0.000 0.981 153 Y HN 0.034 nan 8.280 nan 0.000 0.507 154 V N 1.205 121.327 119.914 0.346 0.000 2.287 154 V HA -0.328 4.163 4.120 0.618 0.000 0.248 154 V C 2.555 178.912 176.094 0.438 0.000 1.053 154 V CA 2.371 64.897 62.300 0.376 0.000 1.027 154 V CB -0.811 31.273 31.823 0.434 0.000 0.646 154 V HN 0.399 nan 8.190 nan 0.000 0.447 155 R N -0.198 120.542 120.500 0.401 0.000 2.073 155 R HA -0.174 4.537 4.340 0.618 0.000 0.234 155 R C 2.379 178.818 176.300 0.232 0.000 1.134 155 R CA 2.233 58.541 56.100 0.347 0.000 0.952 155 R CB -0.552 29.868 30.300 0.200 0.000 0.850 155 R HN 0.526 nan 8.270 nan 0.000 0.433 156 T N 0.738 115.375 114.554 0.137 0.000 2.746 156 T HA -0.161 4.560 4.350 0.618 0.000 0.267 156 T C 1.327 176.031 174.700 0.006 0.000 1.039 156 T CA 1.475 63.611 62.100 0.060 0.000 1.142 156 T CB -0.400 68.489 68.868 0.035 0.000 0.866 156 T HN 0.302 nan 8.240 nan 0.000 0.444 157 F N 1.206 121.032 119.950 -0.207 0.000 2.091 157 F HA -0.128 4.346 4.527 -0.089 0.000 0.299 157 F C 1.654 177.357 175.800 -0.161 0.000 1.103 157 F CA 1.355 59.170 58.000 -0.308 0.000 1.228 157 F CB -0.490 38.163 39.000 -0.579 0.000 0.984 157 F HN 0.100 nan 8.300 nan 0.000 0.477 158 F N 0.801 120.814 119.950 0.106 0.000 2.502 158 F HA -0.083 4.889 4.527 0.742 0.000 0.298 158 F C 2.347 178.144 175.800 -0.005 0.000 1.111 158 F CA 1.010 59.063 58.000 0.089 0.000 1.445 158 F CB -0.756 38.378 39.000 0.224 0.000 1.081 158 F HN 0.085 nan 8.300 nan 0.000 0.558 159 Q N -0.333 119.535 119.800 0.114 0.000 2.226 159 Q HA -0.214 4.497 4.340 0.618 0.000 0.204 159 Q C 2.283 178.251 176.000 -0.054 0.000 0.975 159 Q CA 1.075 56.907 55.803 0.049 0.000 0.866 159 Q CB -0.240 28.521 28.738 0.039 0.000 0.915 159 Q HN 0.348 nan 8.270 nan 0.000 0.440 160 R N 0.517 120.916 120.500 -0.170 0.000 2.148 160 R HA -0.056 4.655 4.340 0.618 0.000 0.227 160 R C 1.278 177.425 176.300 -0.255 0.000 1.103 160 R CA 0.741 56.682 56.100 -0.265 0.000 0.983 160 R CB 0.116 30.203 30.300 -0.356 0.000 0.874 160 R HN 0.263 nan 8.270 nan 0.000 0.451 161 L N 0.607 121.806 121.223 -0.039 0.000 2.653 161 L HA 0.096 4.807 4.340 0.618 0.000 0.231 161 L C 0.197 177.314 176.870 0.412 0.000 1.153 161 L CA -0.207 54.821 54.840 0.313 0.000 0.933 161 L CB -0.158 42.133 42.059 0.387 0.000 1.175 161 L HN 0.223 nan 8.230 nan 0.000 0.473 162 N N 1.039 119.872 118.700 0.221 0.000 2.735 162 N HA -0.195 4.916 4.740 0.618 0.000 0.248 162 N C -0.471 175.150 175.510 0.185 0.000 1.083 162 N CA 0.760 53.926 53.050 0.193 0.000 0.703 162 N CB -0.378 38.268 38.487 0.265 0.000 1.005 162 N HN 0.113 nan 8.380 nan 0.000 0.550 163 M N 0.559 120.285 119.600 0.210 0.000 2.364 163 M HA 0.339 5.190 4.480 0.618 0.000 0.334 163 M C 0.717 177.100 176.300 0.138 0.000 1.107 163 M CA -0.718 54.682 55.300 0.167 0.000 0.988 163 M CB 1.437 34.150 32.600 0.189 0.000 1.673 163 M HN 0.339 nan 8.290 nan 0.000 0.441 164 N N 1.048 119.804 118.700 0.094 0.000 2.538 164 N HA 0.243 5.354 4.740 0.618 0.000 0.292 164 N C 0.109 175.686 175.510 0.112 0.000 1.262 164 N CA -0.344 52.764 53.050 0.096 0.000 0.976 164 N CB 0.401 38.932 38.487 0.072 0.000 1.161 164 N HN 0.357 nan 8.380 nan 0.000 0.598 165 D N -0.387 120.097 120.400 0.140 0.000 2.104 165 D HA -0.091 4.920 4.640 0.618 0.000 0.194 165 D C 1.748 178.164 176.300 0.193 0.000 0.994 165 D CA 1.446 55.595 54.000 0.248 0.000 0.830 165 D CB -0.075 40.834 40.800 0.181 0.000 0.959 165 D HN 0.499 nan 8.370 nan 0.000 0.452 166 R N 0.446 121.023 120.500 0.128 0.000 2.092 166 R HA -0.060 4.651 4.340 0.618 0.000 0.231 166 R C 2.227 178.617 176.300 0.150 0.000 1.119 166 R CA 0.953 57.136 56.100 0.138 0.000 0.970 166 R CB -0.123 30.246 30.300 0.114 0.000 0.864 166 R HN 0.329 nan 8.270 nan 0.000 0.440 167 E N 0.132 120.376 120.200 0.075 0.000 2.077 167 E HA -0.148 4.573 4.350 0.618 0.000 0.193 167 E C 2.047 178.583 176.600 -0.107 0.000 0.989 167 E CA 1.251 57.656 56.400 0.008 0.000 0.800 167 E CB 0.019 29.718 29.700 -0.003 0.000 0.746 167 E HN 0.072 nan 8.360 nan 0.000 0.452 168 V N 0.846 120.647 119.914 -0.189 0.000 2.295 168 V HA -0.242 4.249 4.120 0.618 0.000 0.246 168 V C 2.310 178.225 176.094 -0.298 0.000 1.049 168 V CA 1.438 63.449 62.300 -0.481 0.000 1.024 168 V CB -0.342 31.222 31.823 -0.431 0.000 0.648 168 V HN 0.144 nan 8.190 nan 0.000 0.447 169 V N 0.181 120.046 119.914 -0.081 0.000 2.427 169 V HA -0.226 4.265 4.120 0.618 0.000 0.248 169 V C 2.667 178.958 176.094 0.328 0.000 1.051 169 V CA 1.858 64.212 62.300 0.090 0.000 1.048 169 V CB -1.130 30.798 31.823 0.174 0.000 0.666 169 V HN 0.554 nan 8.190 nan 0.000 0.456 170 A N -0.045 122.986 122.820 0.352 0.000 1.877 170 A HA -0.172 4.519 4.320 0.618 0.000 0.216 170 A C 2.225 180.041 177.584 0.386 0.000 1.186 170 A CA 1.864 54.114 52.037 0.355 0.000 0.620 170 A CB -0.602 18.516 19.000 0.196 0.000 0.822 170 A HN 0.483 nan 8.150 nan 0.000 0.443 171 L N -1.892 119.379 121.223 0.079 0.000 2.079 171 L HA -0.202 4.510 4.340 0.618 0.000 0.210 171 L C 2.718 179.522 176.870 -0.111 0.000 1.081 171 L CA 1.692 56.521 54.840 -0.019 0.000 0.752 171 L CB -0.366 41.530 42.059 -0.272 0.000 0.896 171 L HN 0.406 nan 8.230 nan 0.000 0.433 172 M N -0.041 119.381 119.600 -0.297 0.000 2.460 172 M HA -0.059 4.793 4.480 0.618 0.000 0.263 172 M C 1.913 177.598 176.300 -1.024 0.000 1.071 172 M CA 1.160 56.061 55.300 -0.666 0.000 1.096 172 M CB -0.540 31.732 32.600 -0.547 0.000 1.408 172 M HN 0.168 nan 8.290 nan 0.000 0.463 173 G N -0.857 107.619 108.800 -0.539 0.000 2.498 173 G HA2 -0.124 4.207 3.960 0.618 0.000 0.219 173 G HA3 -0.124 4.207 3.960 0.618 0.000 0.219 173 G C 1.516 176.045 174.900 -0.618 0.000 1.119 173 G CA 0.756 45.423 45.100 -0.723 0.000 0.766 173 G HN 0.606 nan 8.290 nan 0.000 0.552 174 A N 0.156 122.738 122.820 -0.396 0.000 2.076 174 A HA -0.074 4.617 4.320 0.618 0.000 0.220 174 A C 1.838 179.269 177.584 -0.254 0.000 1.160 174 A CA 1.239 53.090 52.037 -0.309 0.000 0.653 174 A CB -0.713 18.255 19.000 -0.052 0.000 0.801 174 A HN 0.630 nan 8.150 nan 0.000 0.455 175 H N -0.969 117.760 119.070 -0.569 0.000 2.567 175 H HA 0.084 5.008 4.556 0.614 0.000 0.276 175 H C 2.259 177.411 175.328 -0.292 0.000 1.016 175 H CA 0.089 55.873 56.048 -0.440 0.000 1.186 175 H CB 0.122 29.562 29.762 -0.537 0.000 1.351 175 H HN 0.613 nan 8.280 nan 0.000 0.605 176 A N 1.101 123.774 122.820 -0.245 0.000 2.024 176 A HA -0.097 4.594 4.320 0.618 0.000 0.220 176 A C 1.121 178.613 177.584 -0.155 0.000 1.164 176 A CA 0.696 52.623 52.037 -0.183 0.000 0.643 176 A CB -0.364 18.457 19.000 -0.298 0.000 0.806 176 A HN 0.217 nan 8.150 nan 0.000 0.451 177 L N -1.153 119.980 121.223 -0.149 0.000 2.350 177 L HA 0.530 5.241 4.340 0.618 0.000 0.275 177 L C 1.380 178.219 176.870 -0.052 0.000 1.099 177 L CA 0.214 55.004 54.840 -0.084 0.000 0.808 177 L CB 0.516 42.547 42.059 -0.047 0.000 1.149 177 L HN 0.612 nan 8.230 nan 0.000 0.442 178 G N 2.685 111.465 108.800 -0.033 0.000 2.528 178 G HA2 -0.252 4.079 3.960 0.618 0.000 0.262 178 G HA3 -0.252 4.079 3.960 0.618 0.000 0.262 178 G C -0.598 174.254 174.900 -0.080 0.000 1.200 178 G CA 0.387 45.473 45.100 -0.023 0.000 0.951 178 G HN 0.980 nan 8.290 nan 0.000 0.566 179 K N -1.594 118.723 120.400 -0.139 0.000 2.607 179 K HA 0.650 5.341 4.320 0.618 0.000 0.287 179 K C -0.379 176.000 176.600 -0.368 0.000 0.996 179 K CA -0.209 55.925 56.287 -0.256 0.000 0.876 179 K CB 1.136 33.448 32.500 -0.313 0.000 1.496 179 K HN 1.342 nan 8.250 nan 0.000 0.415 180 T N -0.579 113.810 114.554 -0.275 0.000 2.910 180 T HA 0.375 5.096 4.350 0.618 0.000 0.293 180 T C -0.658 173.863 174.700 -0.299 0.000 1.015 180 T CA -0.336 61.661 62.100 -0.172 0.000 1.094 180 T CB 0.260 69.125 68.868 -0.005 0.000 0.968 180 T HN 0.609 nan 8.240 nan 0.000 0.521 181 H N 1.824 120.918 119.070 0.039 0.000 2.589 181 H HA 0.416 5.342 4.556 0.616 0.000 0.335 181 H C 0.638 175.983 175.328 0.028 0.000 1.019 181 H CA -0.931 55.129 56.048 0.020 0.000 1.213 181 H CB 1.546 31.308 29.762 -0.001 0.000 1.472 181 H HN 0.466 nan 8.280 nan 0.000 0.508 182 L N 2.978 124.264 121.223 0.106 0.000 2.043 182 L HA -0.205 4.506 4.340 0.618 0.000 0.212 182 L C 2.354 179.248 176.870 0.039 0.000 1.075 182 L CA 2.434 57.301 54.840 0.045 0.000 0.752 182 L CB -0.561 41.505 42.059 0.011 0.000 0.891 182 L HN 0.792 nan 8.230 nan 0.000 0.432 183 K N -1.209 119.224 120.400 0.054 0.000 2.283 183 K HA -0.085 4.606 4.320 0.618 0.000 0.202 183 K C 1.792 178.412 176.600 0.034 0.000 1.048 183 K CA 1.531 57.836 56.287 0.030 0.000 0.948 183 K CB -0.925 31.588 32.500 0.021 0.000 0.742 183 K HN 0.525 nan 8.250 nan 0.000 0.458 184 N N 0.082 118.821 118.700 0.065 0.000 2.220 184 N HA -0.074 5.037 4.740 0.618 0.000 0.182 184 N C 1.822 177.381 175.510 0.082 0.000 1.023 184 N CA 2.127 55.214 53.050 0.063 0.000 0.856 184 N CB 0.398 38.933 38.487 0.081 0.000 0.997 184 N HN 0.586 nan 8.380 nan 0.000 0.429 185 S N -2.481 113.288 115.700 0.115 0.000 2.687 185 S HA 0.371 5.212 4.470 0.618 0.000 0.247 185 S C 1.179 175.824 174.600 0.075 0.000 1.050 185 S CA 0.410 58.704 58.200 0.158 0.000 1.063 185 S CB 0.957 64.320 63.200 0.272 0.000 1.039 185 S HN 0.358 nan 8.310 nan 0.000 0.580 186 G N 0.500 109.276 108.800 -0.041 0.000 2.136 186 G HA2 -0.236 4.095 3.960 0.618 0.000 0.242 186 G HA3 -0.236 4.095 3.960 0.618 0.000 0.242 186 G C -0.323 174.248 174.900 -0.548 0.000 0.989 186 G CA 0.428 45.369 45.100 -0.265 0.000 0.682 186 G HN 0.575 nan 8.290 nan 0.000 0.522 187 Y N -0.764 119.544 120.300 0.015 0.000 2.512 187 Y HA 0.704 5.623 4.550 0.616 0.000 0.348 187 Y C 0.035 175.931 175.900 -0.007 0.000 0.990 187 Y CA -1.326 56.775 58.100 0.002 0.000 1.033 187 Y CB 2.269 40.731 38.460 0.003 0.000 1.259 187 Y HN 0.126 nan 8.280 nan 0.000 0.461 188 E N 1.069 121.349 120.200 0.133 0.000 2.263 188 E HA 0.706 5.427 4.350 0.618 0.000 0.268 188 E C -0.548 176.079 176.600 0.045 0.000 0.884 188 E CA -0.293 56.138 56.400 0.052 0.000 0.766 188 E CB 1.645 31.362 29.700 0.028 0.000 1.196 188 E HN 0.910 nan 8.360 nan 0.000 0.416 189 G N 3.836 112.629 108.800 -0.012 0.000 2.362 189 G HA2 0.089 4.420 3.960 0.618 0.000 0.656 189 G HA3 0.089 4.420 3.960 0.618 0.000 0.656 189 G C -3.036 171.861 174.900 -0.005 0.000 1.376 189 G CA -0.517 44.590 45.100 0.012 0.000 0.971 189 G HN 0.475 nan 8.290 nan 0.000 0.636 190 P HA 0.416 nan 4.420 nan 0.000 0.278 190 P C 0.856 178.210 177.300 0.089 0.000 1.266 190 P CA 0.479 63.595 63.100 0.026 0.000 0.807 190 P CB 1.431 33.161 31.700 0.050 0.000 1.094 191 G N -1.143 107.655 108.800 -0.004 0.000 2.986 191 G HA2 0.463 4.794 3.960 0.618 0.000 0.213 191 G HA3 0.463 4.794 3.960 0.618 0.000 0.213 191 G C 0.514 175.257 174.900 -0.263 0.000 1.156 191 G CA 0.287 45.395 45.100 0.014 0.000 0.763 191 G HN 0.867 nan 8.290 nan 0.000 0.547 192 G N -2.191 106.249 108.800 -0.599 0.000 2.342 192 G HA2 0.514 4.845 3.960 0.618 0.000 0.297 192 G HA3 0.514 4.845 3.960 0.618 0.000 0.297 192 G C 0.443 174.947 174.900 -0.660 0.000 1.313 192 G CA 0.101 44.492 45.100 -1.181 0.000 0.830 192 G HN 0.530 nan 8.290 nan 0.000 0.506 193 A N -0.807 121.751 122.820 -0.437 0.000 1.970 193 A HA 0.571 5.262 4.320 0.618 0.000 0.216 193 A C 1.732 179.280 177.584 -0.060 0.000 1.170 193 A CA 2.106 54.099 52.037 -0.074 0.000 0.645 193 A CB -0.355 18.671 19.000 0.044 0.000 0.816 193 A HN 2.062 nan 8.150 nan 0.000 0.447 194 A N 1.388 124.153 122.820 -0.093 0.000 2.910 194 A HA 0.445 5.136 4.320 0.618 0.000 0.316 194 A C 0.441 177.984 177.584 -0.069 0.000 1.493 194 A CA -0.184 51.822 52.037 -0.052 0.000 1.150 194 A CB -0.495 18.483 19.000 -0.037 0.000 1.159 194 A HN 0.522 nan 8.150 nan 0.000 0.526 195 N N 0.882 119.554 118.700 -0.047 0.000 2.187 195 N HA -0.030 5.081 4.740 0.618 0.000 0.212 195 N C -0.060 175.440 175.510 -0.016 0.000 1.152 195 N CA 0.237 53.257 53.050 -0.050 0.000 0.872 195 N CB 0.102 38.556 38.487 -0.055 0.000 1.025 195 N HN 0.506 nan 8.380 nan 0.000 0.514 196 N N -0.608 118.097 118.700 0.009 0.000 2.240 196 N HA 0.143 5.254 4.740 0.618 0.000 0.240 196 N C -1.275 174.266 175.510 0.052 0.000 1.277 196 N CA -0.428 52.642 53.050 0.034 0.000 0.873 196 N CB 0.462 38.978 38.487 0.048 0.000 1.222 196 N HN -0.084 nan 8.380 nan 0.000 0.507 197 V N 1.173 121.116 119.914 0.049 0.000 2.656 197 V HA 0.439 4.930 4.120 0.618 0.000 0.307 197 V C -1.034 175.120 176.094 0.100 0.000 1.051 197 V CA -1.003 61.350 62.300 0.089 0.000 0.893 197 V CB 1.874 33.746 31.823 0.082 0.000 0.999 197 V HN 0.187 nan 8.190 nan 0.000 0.426 198 F N 5.100 125.052 119.950 0.004 0.000 2.438 198 F HA 0.576 5.471 4.527 0.615 0.000 0.360 198 F C 0.661 176.556 175.800 0.160 0.000 1.118 198 F CA 0.394 58.376 58.000 -0.030 0.000 1.164 198 F CB 0.672 39.548 39.000 -0.206 0.000 1.131 198 F HN 0.719 nan 8.300 nan 0.000 0.527 199 T N 1.333 115.879 114.554 -0.013 0.000 2.778 199 T HA 0.235 4.956 4.350 0.618 0.000 0.293 199 T C 0.138 174.919 174.700 0.136 0.000 1.144 199 T CA -0.880 61.355 62.100 0.225 0.000 1.010 199 T CB 1.265 70.198 68.868 0.109 0.000 1.325 199 T HN 0.474 nan 8.240 nan 0.000 0.515 200 N N -0.310 118.509 118.700 0.197 0.000 2.362 200 N HA 0.021 5.132 4.740 0.618 0.000 0.211 200 N C 0.854 176.356 175.510 -0.014 0.000 1.170 200 N CA 0.038 53.097 53.050 0.015 0.000 0.828 200 N CB -0.106 38.448 38.487 0.113 0.000 1.034 200 N HN 0.868 nan 8.380 nan 0.000 0.475 201 E N -0.047 120.114 120.200 -0.065 0.000 2.209 201 E HA -0.215 4.506 4.350 0.618 0.000 0.196 201 E C 1.124 177.660 176.600 -0.107 0.000 0.993 201 E CA 0.647 57.003 56.400 -0.073 0.000 0.819 201 E CB -0.226 29.417 29.700 -0.095 0.000 0.745 201 E HN 0.399 nan 8.360 nan 0.000 0.477 202 F N 0.322 120.031 119.950 -0.402 0.000 2.091 202 F HA -0.279 4.621 4.527 0.622 0.000 0.299 202 F C 1.411 176.941 175.800 -0.450 0.000 1.103 202 F CA 1.770 59.468 58.000 -0.503 0.000 1.228 202 F CB -0.403 38.120 39.000 -0.794 0.000 0.984 202 F HN 0.092 nan 8.300 nan 0.000 0.477 203 Y N -0.003 120.198 120.300 -0.165 0.000 2.220 203 Y HA -0.099 4.821 4.550 0.617 0.000 0.291 203 Y C 2.368 178.172 175.900 -0.161 0.000 1.129 203 Y CA 1.268 59.237 58.100 -0.217 0.000 1.161 203 Y CB -1.041 37.355 38.460 -0.106 0.000 0.997 203 Y HN 0.028 nan 8.280 nan 0.000 0.522 204 L N -0.088 121.157 121.223 0.038 0.000 2.042 204 L HA -0.260 4.451 4.340 0.618 0.000 0.210 204 L C 1.978 178.855 176.870 0.012 0.000 1.076 204 L CA 1.443 56.294 54.840 0.020 0.000 0.749 204 L CB -0.539 41.530 42.059 0.017 0.000 0.893 204 L HN 0.227 nan 8.230 nan 0.000 0.432 205 N N -0.146 118.553 118.700 -0.002 0.000 2.188 205 N HA -0.103 5.008 4.740 0.618 0.000 0.184 205 N C 1.926 177.617 175.510 0.300 0.000 1.018 205 N CA 0.950 54.072 53.050 0.120 0.000 0.858 205 N CB -0.311 38.256 38.487 0.133 0.000 0.989 205 N HN 0.216 nan 8.380 nan 0.000 0.426 206 L N 0.331 121.570 121.223 0.027 0.000 2.013 206 L HA -0.161 4.550 4.340 0.618 0.000 0.212 206 L C 1.939 178.901 176.870 0.154 0.000 1.073 206 L CA 1.114 55.940 54.840 -0.024 0.000 0.753 206 L CB -0.304 41.484 42.059 -0.451 0.000 0.890 206 L HN 0.180 nan 8.230 nan 0.000 0.432 207 L N -1.035 120.218 121.223 0.050 0.000 2.209 207 L HA -0.072 4.639 4.340 0.618 0.000 0.207 207 L C 1.801 178.700 176.870 0.049 0.000 1.094 207 L CA 0.586 55.444 54.840 0.031 0.000 0.790 207 L CB -0.275 41.783 42.059 -0.001 0.000 0.932 207 L HN 0.328 nan 8.230 nan 0.000 0.447 208 N N -1.578 117.151 118.700 0.047 0.000 2.348 208 N HA 0.049 5.160 4.740 0.618 0.000 0.183 208 N C 0.419 175.878 175.510 -0.085 0.000 1.094 208 N CA 0.228 53.272 53.050 -0.009 0.000 0.885 208 N CB 0.483 38.966 38.487 -0.007 0.000 1.065 208 N HN 0.158 nan 8.380 nan 0.000 0.472 209 E N 1.402 121.499 120.200 -0.173 0.000 2.373 209 E HA 0.090 4.811 4.350 0.618 0.000 0.263 209 E C -0.600 175.629 176.600 -0.619 0.000 1.073 209 E CA 0.080 56.167 56.400 -0.523 0.000 0.894 209 E CB 0.828 29.901 29.700 -1.044 0.000 1.008 209 E HN 0.049 nan 8.360 nan 0.000 0.420 210 D N 2.137 122.228 120.400 -0.515 0.000 2.411 210 D HA 0.135 5.146 4.640 0.618 0.000 0.225 210 D C -0.536 175.597 176.300 -0.278 0.000 1.156 210 D CA -0.115 53.718 54.000 -0.279 0.000 0.874 210 D CB 0.098 40.817 40.800 -0.136 0.000 1.034 210 D HN 0.160 nan 8.370 nan 0.000 0.502 211 W N 2.621 124.015 121.300 0.158 0.000 2.365 211 W HA 0.277 5.312 4.660 0.625 0.000 0.316 211 W C 0.783 177.494 176.519 0.319 0.000 1.164 211 W CA -0.785 56.708 57.345 0.246 0.000 1.204 211 W CB 1.274 30.908 29.460 0.290 0.000 1.213 211 W HN -0.204 nan 8.180 nan 0.000 0.539 212 K N 3.554 124.256 120.400 0.504 0.000 2.345 212 K HA 0.365 5.056 4.320 0.618 0.000 0.255 212 K C -1.213 175.390 176.600 0.005 0.000 0.934 212 K CA -1.374 55.067 56.287 0.256 0.000 0.801 212 K CB 2.256 34.820 32.500 0.108 0.000 1.137 212 K HN 0.375 nan 8.250 nan 0.000 0.424 213 L N 3.190 124.148 121.223 -0.442 0.000 2.385 213 L HA 0.170 4.881 4.340 0.618 0.000 0.281 213 L C -0.196 176.409 176.870 -0.443 0.000 1.106 213 L CA 0.881 55.146 54.840 -0.958 0.000 0.856 213 L CB -0.060 41.193 42.059 -1.343 0.000 1.186 213 L HN 0.531 nan 8.230 nan 0.000 0.453 214 E N 3.988 123.988 120.200 -0.333 0.000 2.378 214 E HA 0.469 5.190 4.350 0.618 0.000 0.265 214 E C -1.048 175.458 176.600 -0.156 0.000 0.932 214 E CA -1.172 55.122 56.400 -0.177 0.000 0.795 214 E CB 1.946 31.592 29.700 -0.090 0.000 1.296 214 E HN 0.397 nan 8.360 nan 0.000 0.438 215 K N 1.597 121.933 120.400 -0.106 0.000 2.159 215 K HA 0.227 4.918 4.320 0.618 0.000 0.266 215 K C -0.316 176.246 176.600 -0.063 0.000 0.975 215 K CA -0.593 55.642 56.287 -0.087 0.000 0.865 215 K CB 0.901 33.353 32.500 -0.081 0.000 1.087 215 K HN 0.449 nan 8.250 nan 0.000 0.446 216 N N 0.499 119.162 118.700 -0.062 0.000 2.418 216 N HA 0.060 5.171 4.740 0.618 0.000 0.283 216 N C 0.070 175.544 175.510 -0.060 0.000 1.267 216 N CA -0.286 52.734 53.050 -0.050 0.000 0.975 216 N CB 0.385 38.847 38.487 -0.043 0.000 1.167 216 N HN 0.320 nan 8.380 nan 0.000 0.581 217 D N -1.366 119.004 120.400 -0.050 0.000 2.371 217 D HA 0.045 5.056 4.640 0.618 0.000 0.221 217 D C 0.747 177.011 176.300 -0.059 0.000 0.986 217 D CA 0.691 54.663 54.000 -0.047 0.000 0.899 217 D CB -0.323 40.457 40.800 -0.032 0.000 0.902 217 D HN 0.670 nan 8.370 nan 0.000 0.530 218 A N 0.397 123.165 122.820 -0.087 0.000 2.345 218 A HA 0.097 4.788 4.320 0.618 0.000 0.225 218 A C 0.917 178.434 177.584 -0.112 0.000 1.243 218 A CA 0.003 51.977 52.037 -0.104 0.000 0.875 218 A CB -0.270 18.642 19.000 -0.146 0.000 0.929 218 A HN 0.115 nan 8.150 nan 0.000 0.502 219 N N -0.260 118.381 118.700 -0.097 0.000 2.782 219 N HA -0.136 4.975 4.740 0.618 0.000 0.251 219 N C -1.107 174.340 175.510 -0.106 0.000 1.101 219 N CA 0.956 53.954 53.050 -0.087 0.000 0.764 219 N CB -1.686 36.760 38.487 -0.068 0.000 1.122 219 N HN 0.560 nan 8.380 nan 0.000 0.561 220 N N 0.942 119.553 118.700 -0.149 0.000 2.405 220 N HA 0.213 5.324 4.740 0.618 0.000 0.299 220 N C -0.533 174.921 175.510 -0.093 0.000 1.075 220 N CA -0.332 52.622 53.050 -0.159 0.000 0.884 220 N CB 0.901 39.163 38.487 -0.374 0.000 1.194 220 N HN 0.239 nan 8.380 nan 0.000 0.491 221 E N 1.092 121.265 120.200 -0.046 0.000 2.338 221 E HA 0.096 4.817 4.350 0.618 0.000 0.272 221 E C -0.140 176.469 176.600 0.015 0.000 1.029 221 E CA -0.083 56.269 56.400 -0.079 0.000 0.872 221 E CB 0.768 30.381 29.700 -0.144 0.000 1.015 221 E HN 0.496 nan 8.360 nan 0.000 0.417 222 Q N 1.645 121.395 119.800 -0.084 0.000 2.462 222 Q HA 0.379 5.090 4.340 0.618 0.000 0.285 222 Q C -1.524 174.367 176.000 -0.181 0.000 1.035 222 Q CA -1.029 54.765 55.803 -0.014 0.000 0.799 222 Q CB 0.922 29.770 28.738 0.183 0.000 1.452 222 Q HN 0.400 nan 8.270 nan 0.000 0.404 223 W N 1.517 122.778 121.300 -0.065 0.000 2.338 223 W HA 0.435 5.463 4.660 0.614 0.000 0.307 223 W C -0.706 175.931 176.519 0.198 0.000 1.167 223 W CA 0.223 57.535 57.345 -0.054 0.000 1.208 223 W CB 1.204 30.460 29.460 -0.341 0.000 1.228 223 W HN 0.467 nan 8.180 nan 0.000 0.499 224 D N 1.398 122.092 120.400 0.490 0.000 2.457 224 D HA 0.406 5.417 4.640 0.618 0.000 0.240 224 D C -0.408 176.122 176.300 0.384 0.000 1.041 224 D CA -0.491 53.771 54.000 0.436 0.000 0.861 224 D CB 1.993 42.903 40.800 0.183 0.000 1.394 224 D HN 0.229 nan 8.370 nan 0.000 0.473 225 S N -0.549 115.247 115.700 0.162 0.000 2.607 225 S HA 0.335 5.176 4.470 0.618 0.000 0.303 225 S C 0.898 175.391 174.600 -0.178 0.000 1.086 225 S CA -0.756 57.326 58.200 -0.196 0.000 0.995 225 S CB 2.176 65.001 63.200 -0.625 0.000 1.084 225 S HN 0.459 nan 8.310 nan 0.000 0.507 226 K N 0.693 120.972 120.400 -0.202 0.000 2.283 226 K HA 0.004 4.695 4.320 0.618 0.000 0.202 226 K C 1.395 177.848 176.600 -0.244 0.000 1.048 226 K CA 1.467 57.651 56.287 -0.173 0.000 0.948 226 K CB -0.486 31.932 32.500 -0.137 0.000 0.742 226 K HN 0.404 nan 8.250 nan 0.000 0.458 227 S N 0.500 115.967 115.700 -0.388 0.000 2.515 227 S HA 0.068 4.910 4.470 0.618 0.000 0.231 227 S C 1.220 175.379 174.600 -0.734 0.000 0.987 227 S CA 0.680 58.525 58.200 -0.591 0.000 0.936 227 S CB -0.068 62.612 63.200 -0.866 0.000 0.766 227 S HN 0.740 nan 8.310 nan 0.000 0.528 228 G N 0.417 108.922 108.800 -0.492 0.000 2.130 228 G HA2 -0.209 4.122 3.960 0.618 0.000 0.216 228 G HA3 -0.209 4.122 3.960 0.618 0.000 0.216 228 G C -0.312 174.540 174.900 -0.080 0.000 0.999 228 G CA -0.321 44.626 45.100 -0.254 0.000 0.686 228 G HN 0.392 nan 8.290 nan 0.000 0.515 229 Y N -0.654 119.697 120.300 0.085 0.000 2.568 229 Y HA 0.880 5.801 4.550 0.619 0.000 0.327 229 Y C 0.484 176.606 175.900 0.369 0.000 1.163 229 Y CA -1.534 56.683 58.100 0.194 0.000 1.219 229 Y CB 1.418 40.016 38.460 0.230 0.000 1.308 229 Y HN 0.456 nan 8.280 nan 0.000 0.503 230 M N 0.796 120.715 119.600 0.531 0.000 2.569 230 M HA 0.783 5.634 4.480 0.618 0.000 0.279 230 M C -1.790 174.568 176.300 0.098 0.000 1.253 230 M CA -0.854 54.671 55.300 0.375 0.000 0.867 230 M CB 2.410 35.143 32.600 0.221 0.000 1.727 230 M HN 0.296 nan 8.290 nan 0.000 0.467 231 M N 2.686 122.229 119.600 -0.095 0.000 2.395 231 M HA 0.560 5.411 4.480 0.618 0.000 0.307 231 M C -1.143 175.147 176.300 -0.017 0.000 1.091 231 M CA -0.529 54.653 55.300 -0.198 0.000 0.919 231 M CB 2.010 34.245 32.600 -0.607 0.000 1.662 231 M HN 0.911 nan 8.290 nan 0.000 0.440 232 L N 3.694 124.886 121.223 -0.052 0.000 2.473 232 L HA 0.091 4.802 4.340 0.618 0.000 0.268 232 L C -1.207 175.714 176.870 0.085 0.000 1.215 232 L CA -1.242 53.529 54.840 -0.115 0.000 0.823 232 L CB -0.013 41.911 42.059 -0.225 0.000 1.099 232 L HN 0.453 nan 8.230 nan 0.000 0.483 233 P HA -0.184 nan 4.420 nan 0.000 0.216 233 P C 1.447 178.864 177.300 0.195 0.000 1.150 233 P CA 1.634 64.891 63.100 0.261 0.000 0.843 233 P CB -0.048 31.768 31.700 0.194 0.000 0.787 234 T N -4.033 110.594 114.554 0.121 0.000 2.867 234 T HA -0.117 4.604 4.350 0.618 0.000 0.268 234 T C 1.428 176.205 174.700 0.128 0.000 1.057 234 T CA 1.167 63.355 62.100 0.147 0.000 1.136 234 T CB -0.970 67.993 68.868 0.158 0.000 0.874 234 T HN 0.019 nan 8.240 nan 0.000 0.466 235 D N 0.562 121.039 120.400 0.128 0.000 2.084 235 D HA -0.077 4.934 4.640 0.618 0.000 0.194 235 D C 1.693 177.970 176.300 -0.038 0.000 0.990 235 D CA 1.173 55.262 54.000 0.147 0.000 0.826 235 D CB -0.609 40.289 40.800 0.164 0.000 0.971 235 D HN 0.467 nan 8.370 nan 0.000 0.453 236 Y N 1.698 121.849 120.300 -0.248 0.000 2.333 236 Y HA -0.215 4.704 4.550 0.616 0.000 0.290 236 Y C 2.424 178.165 175.900 -0.265 0.000 1.144 236 Y CA 1.521 59.339 58.100 -0.470 0.000 1.228 236 Y CB -0.170 37.770 38.460 -0.866 0.000 0.985 236 Y HN -0.031 nan 8.280 nan 0.000 0.542 237 S N -0.332 115.377 115.700 0.015 0.000 2.440 237 S HA -0.201 4.640 4.470 0.618 0.000 0.238 237 S C 1.798 176.428 174.600 0.050 0.000 1.010 237 S CA 1.435 59.678 58.200 0.072 0.000 0.972 237 S CB -0.955 62.357 63.200 0.187 0.000 0.774 237 S HN 0.556 nan 8.310 nan 0.000 0.501 238 L N 1.010 122.204 121.223 -0.048 0.000 2.376 238 L HA 0.149 4.860 4.340 0.618 0.000 0.219 238 L C 2.242 179.075 176.870 -0.062 0.000 1.133 238 L CA 1.060 55.878 54.840 -0.035 0.000 0.816 238 L CB -0.653 41.339 42.059 -0.111 0.000 0.933 238 L HN 0.555 nan 8.230 nan 0.000 0.449 239 I N -5.029 115.385 120.570 -0.260 0.000 4.018 239 I HA 0.037 4.578 4.170 0.618 0.000 0.337 239 I C 1.872 177.826 176.117 -0.272 0.000 1.327 239 I CA 0.184 61.305 61.300 -0.299 0.000 1.100 239 I CB 0.065 37.793 38.000 -0.453 0.000 1.025 239 I HN 0.117 nan 8.210 nan 0.000 0.396 240 Q N 1.304 120.972 119.800 -0.220 0.000 2.204 240 Q HA 0.054 4.765 4.340 0.618 0.000 0.198 240 Q C 0.581 176.571 176.000 -0.016 0.000 0.946 240 Q CA 0.597 56.341 55.803 -0.099 0.000 0.859 240 Q CB 0.263 28.989 28.738 -0.019 0.000 0.946 240 Q HN 0.524 nan 8.270 nan 0.000 0.474 241 D N 1.014 121.433 120.400 0.032 0.000 2.312 241 D HA 0.027 5.038 4.640 0.618 0.000 0.252 241 D C -1.775 174.520 176.300 -0.009 0.000 1.150 241 D CA -1.956 52.053 54.000 0.015 0.000 0.870 241 D CB 1.635 42.446 40.800 0.018 0.000 1.153 241 D HN -0.052 nan 8.370 nan 0.000 0.457 242 P HA -0.096 nan 4.420 nan 0.000 0.221 242 P C 0.872 178.148 177.300 -0.039 0.000 1.150 242 P CA 0.924 64.003 63.100 -0.035 0.000 0.800 242 P CB 0.527 32.206 31.700 -0.035 0.000 0.787 243 K N -1.132 119.220 120.400 -0.080 0.000 2.062 243 K HA -0.103 4.588 4.320 0.618 0.000 0.205 243 K C 2.344 178.950 176.600 0.009 0.000 1.051 243 K CA 1.190 57.428 56.287 -0.083 0.000 0.941 243 K CB -0.558 31.843 32.500 -0.164 0.000 0.719 243 K HN 0.081 nan 8.250 nan 0.000 0.440 244 Y N 1.234 121.522 120.300 -0.020 0.000 2.181 244 Y HA -0.170 4.748 4.550 0.615 0.000 0.288 244 Y C 2.198 178.071 175.900 -0.045 0.000 1.146 244 Y CA 0.345 58.434 58.100 -0.018 0.000 1.164 244 Y CB -0.762 37.700 38.460 0.003 0.000 0.982 244 Y HN -0.002 nan 8.280 nan 0.000 0.515 245 L N 0.237 121.520 121.223 0.099 0.000 2.042 245 L HA -0.217 4.494 4.340 0.618 0.000 0.210 245 L C 2.529 179.383 176.870 -0.025 0.000 1.076 245 L CA 2.286 57.129 54.840 0.005 0.000 0.749 245 L CB -1.150 40.891 42.059 -0.030 0.000 0.893 245 L HN 0.282 nan 8.230 nan 0.000 0.432 246 S N -0.831 114.852 115.700 -0.029 0.000 2.382 246 S HA -0.186 4.655 4.470 0.618 0.000 0.228 246 S C 2.022 176.552 174.600 -0.117 0.000 1.027 246 S CA 1.614 59.776 58.200 -0.063 0.000 0.991 246 S CB -1.023 62.144 63.200 -0.056 0.000 0.823 246 S HN 0.540 nan 8.310 nan 0.000 0.469 247 I N 1.260 121.759 120.570 -0.119 0.000 2.353 247 I HA -0.066 4.475 4.170 0.618 0.000 0.248 247 I C 2.458 178.355 176.117 -0.367 0.000 1.119 247 I CA 0.612 61.742 61.300 -0.283 0.000 1.417 247 I CB -0.502 37.386 38.000 -0.187 0.000 1.078 247 I HN 0.173 nan 8.210 nan 0.000 0.421 248 V N 1.296 121.135 119.914 -0.125 0.000 2.282 248 V HA -0.333 4.158 4.120 0.618 0.000 0.249 248 V C 2.477 178.507 176.094 -0.107 0.000 1.057 248 V CA 2.001 64.286 62.300 -0.026 0.000 1.032 248 V CB -0.739 31.125 31.823 0.070 0.000 0.645 248 V HN 0.403 nan 8.190 nan 0.000 0.447 249 K N -0.354 119.983 120.400 -0.105 0.000 2.057 249 K HA -0.208 4.483 4.320 0.618 0.000 0.207 249 K C 2.157 178.682 176.600 -0.126 0.000 1.049 249 K CA 1.727 57.960 56.287 -0.090 0.000 0.931 249 K CB -0.218 32.239 32.500 -0.072 0.000 0.714 249 K HN 0.575 nan 8.250 nan 0.000 0.440 250 E N -0.151 119.919 120.200 -0.216 0.000 2.058 250 E HA -0.198 4.523 4.350 0.618 0.000 0.194 250 E C 1.884 178.382 176.600 -0.170 0.000 0.997 250 E CA 1.395 57.657 56.400 -0.230 0.000 0.801 250 E CB -0.120 29.363 29.700 -0.361 0.000 0.746 250 E HN 0.319 nan 8.360 nan 0.000 0.450 251 Y N 0.125 120.264 120.300 -0.269 0.000 2.314 251 Y HA -0.016 4.904 4.550 0.616 0.000 0.293 251 Y C 2.247 177.979 175.900 -0.281 0.000 1.129 251 Y CA 0.531 58.392 58.100 -0.398 0.000 1.201 251 Y CB -0.812 37.004 38.460 -1.073 0.000 0.999 251 Y HN 0.035 nan 8.280 nan 0.000 0.541 252 A N 0.019 122.805 122.820 -0.056 0.000 2.070 252 A HA -0.189 4.502 4.320 0.618 0.000 0.220 252 A C 1.571 179.170 177.584 0.025 0.000 1.159 252 A CA 1.850 53.909 52.037 0.037 0.000 0.656 252 A CB -0.730 18.297 19.000 0.044 0.000 0.800 252 A HN 0.532 nan 8.150 nan 0.000 0.453 253 N N -0.865 117.841 118.700 0.009 0.000 2.187 253 N HA 0.126 5.237 4.740 0.618 0.000 0.212 253 N C -0.838 174.688 175.510 0.027 0.000 1.152 253 N CA 0.130 53.186 53.050 0.011 0.000 0.872 253 N CB 0.778 39.260 38.487 -0.008 0.000 1.025 253 N HN 0.224 nan 8.380 nan 0.000 0.514 254 D N 0.177 120.614 120.400 0.062 0.000 2.351 254 D HA 0.097 5.108 4.640 0.618 0.000 0.235 254 D C 0.371 176.750 176.300 0.131 0.000 1.331 254 D CA -0.106 53.943 54.000 0.082 0.000 0.959 254 D CB 0.541 41.394 40.800 0.090 0.000 1.432 254 D HN -0.038 nan 8.370 nan 0.000 0.544 255 Q N 0.911 120.752 119.800 0.068 0.000 2.096 255 Q HA -0.184 4.527 4.340 0.618 0.000 0.204 255 Q C 0.913 176.899 176.000 -0.022 0.000 0.982 255 Q CA 1.730 57.554 55.803 0.035 0.000 0.850 255 Q CB 0.201 28.869 28.738 -0.117 0.000 0.901 255 Q HN 0.437 nan 8.270 nan 0.000 0.422 256 D N 0.458 120.832 120.400 -0.043 0.000 2.117 256 D HA -0.177 4.834 4.640 0.618 0.000 0.198 256 D C 1.793 178.158 176.300 0.108 0.000 0.982 256 D CA 1.155 55.143 54.000 -0.021 0.000 0.828 256 D CB 0.080 40.873 40.800 -0.012 0.000 0.967 256 D HN -0.075 nan 8.370 nan 0.000 0.464 257 K N -0.482 120.008 120.400 0.150 0.000 2.057 257 K HA -0.115 4.576 4.320 0.618 0.000 0.207 257 K C 1.923 178.678 176.600 0.258 0.000 1.049 257 K CA 0.972 57.386 56.287 0.211 0.000 0.931 257 K CB -0.907 31.736 32.500 0.239 0.000 0.714 257 K HN 0.211 nan 8.250 nan 0.000 0.440 258 F N 0.258 120.270 119.950 0.103 0.000 2.095 258 F HA -0.146 4.749 4.527 0.615 0.000 0.298 258 F C 1.620 177.501 175.800 0.135 0.000 1.104 258 F CA 1.364 59.255 58.000 -0.181 0.000 1.232 258 F CB -0.659 38.260 39.000 -0.135 0.000 0.987 258 F HN -0.001 nan 8.300 nan 0.000 0.475 259 F N 1.297 121.061 119.950 -0.311 0.000 2.095 259 F HA -0.173 4.726 4.527 0.620 0.000 0.298 259 F C 2.437 178.127 175.800 -0.184 0.000 1.104 259 F CA 1.761 59.566 58.000 -0.325 0.000 1.232 259 F CB -1.106 37.825 39.000 -0.115 0.000 0.987 259 F HN -0.012 nan 8.300 nan 0.000 0.475 260 K N -0.320 120.145 120.400 0.107 0.000 2.057 260 K HA -0.162 4.529 4.320 0.618 0.000 0.206 260 K C 1.712 178.324 176.600 0.020 0.000 1.050 260 K CA 1.604 57.926 56.287 0.060 0.000 0.935 260 K CB -0.268 32.279 32.500 0.077 0.000 0.715 260 K HN 0.133 nan 8.250 nan 0.000 0.439 261 D N 0.272 120.688 120.400 0.026 0.000 2.123 261 D HA -0.126 4.885 4.640 0.618 0.000 0.200 261 D C 1.589 177.869 176.300 -0.033 0.000 0.976 261 D CA 0.723 54.745 54.000 0.035 0.000 0.831 261 D CB -0.221 40.666 40.800 0.145 0.000 0.974 261 D HN 0.052 nan 8.370 nan 0.000 0.469 262 F N 1.274 121.066 119.950 -0.264 0.000 2.095 262 F HA -0.234 4.664 4.527 0.618 0.000 0.298 262 F C 2.535 178.239 175.800 -0.161 0.000 1.104 262 F CA 1.588 59.429 58.000 -0.266 0.000 1.232 262 F CB -0.305 38.354 39.000 -0.568 0.000 0.987 262 F HN -0.131 nan 8.300 nan 0.000 0.475 263 S N -0.006 115.649 115.700 -0.075 0.000 2.359 263 S HA -0.241 4.600 4.470 0.618 0.000 0.224 263 S C 2.127 176.673 174.600 -0.090 0.000 1.035 263 S CA 1.765 59.924 58.200 -0.068 0.000 1.018 263 S CB -0.385 62.794 63.200 -0.035 0.000 0.876 263 S HN 0.484 nan 8.310 nan 0.000 0.448 264 K N 0.666 121.018 120.400 -0.080 0.000 2.026 264 K HA -0.007 4.684 4.320 0.618 0.000 0.208 264 K C 2.447 178.990 176.600 -0.096 0.000 1.048 264 K CA 1.263 57.508 56.287 -0.069 0.000 0.929 264 K CB -0.413 32.065 32.500 -0.038 0.000 0.713 264 K HN 0.449 nan 8.250 nan 0.000 0.439 265 A N 0.739 123.477 122.820 -0.135 0.000 1.930 265 A HA -0.141 4.550 4.320 0.618 0.000 0.217 265 A C 1.955 179.447 177.584 -0.154 0.000 1.175 265 A CA 1.006 52.961 52.037 -0.137 0.000 0.627 265 A CB -0.541 18.370 19.000 -0.149 0.000 0.815 265 A HN 0.290 nan 8.150 nan 0.000 0.443 266 F N 0.661 120.316 119.950 -0.492 0.000 2.163 266 F HA -0.062 4.833 4.527 0.614 0.000 0.297 266 F C 2.200 177.896 175.800 -0.174 0.000 1.094 266 F CA 1.748 59.489 58.000 -0.432 0.000 1.290 266 F CB -0.274 38.279 39.000 -0.744 0.000 1.017 266 F HN 0.445 nan 8.300 nan 0.000 0.483 267 E N 0.382 120.520 120.200 -0.104 0.000 2.058 267 E HA -0.311 4.410 4.350 0.618 0.000 0.194 267 E C 2.366 178.875 176.600 -0.152 0.000 0.997 267 E CA 1.620 57.945 56.400 -0.125 0.000 0.801 267 E CB -0.281 29.371 29.700 -0.080 0.000 0.746 267 E HN 0.412 nan 8.360 nan 0.000 0.450 268 K N 0.324 120.649 120.400 -0.125 0.000 2.032 268 K HA -0.208 4.483 4.320 0.618 0.000 0.209 268 K C 2.347 178.871 176.600 -0.126 0.000 1.048 268 K CA 1.367 57.588 56.287 -0.111 0.000 0.927 268 K CB -0.256 32.201 32.500 -0.072 0.000 0.712 268 K HN 0.177 nan 8.250 nan 0.000 0.441 269 L N 1.160 122.321 121.223 -0.105 0.000 2.012 269 L HA -0.175 4.536 4.340 0.618 0.000 0.210 269 L C 1.918 178.724 176.870 -0.106 0.000 1.073 269 L CA 1.546 56.360 54.840 -0.044 0.000 0.748 269 L CB -0.437 41.634 42.059 0.020 0.000 0.891 269 L HN 0.190 nan 8.230 nan 0.000 0.431 270 L N -0.629 120.473 121.223 -0.202 0.000 2.376 270 L HA -0.088 4.623 4.340 0.618 0.000 0.219 270 L C 2.200 179.007 176.870 -0.105 0.000 1.133 270 L CA 1.392 56.138 54.840 -0.156 0.000 0.816 270 L CB -0.770 41.162 42.059 -0.212 0.000 0.933 270 L HN 0.406 nan 8.230 nan 0.000 0.449 271 E N -1.669 118.452 120.200 -0.132 0.000 2.489 271 E HA 0.029 4.750 4.350 0.618 0.000 0.204 271 E C -0.105 176.360 176.600 -0.224 0.000 1.006 271 E CA -0.320 56.034 56.400 -0.078 0.000 0.936 271 E CB 0.387 30.095 29.700 0.014 0.000 1.002 271 E HN 0.316 nan 8.360 nan 0.000 0.488 272 D N 0.737 120.881 120.400 -0.425 0.000 2.533 272 D HA 0.025 5.036 4.640 0.618 0.000 0.236 272 D C 1.207 176.857 176.300 -1.084 0.000 1.137 272 D CA 1.487 54.906 54.000 -0.967 0.000 0.867 272 D CB 1.084 41.035 40.800 -1.414 0.000 1.170 272 D HN 0.349 nan 8.370 nan 0.000 0.474 273 G N 2.111 110.358 108.800 -0.923 0.000 2.217 273 G HA2 -0.253 4.078 3.960 0.618 0.000 0.246 273 G HA3 -0.253 4.078 3.960 0.618 0.000 0.246 273 G C 0.429 175.217 174.900 -0.186 0.000 0.990 273 G CA -0.152 44.752 45.100 -0.326 0.000 0.627 273 G HN 0.521 nan 8.290 nan 0.000 0.522 274 I N 2.097 122.505 120.570 -0.270 0.000 2.336 274 I HA 0.396 4.937 4.170 0.618 0.000 0.292 274 I C 0.131 175.985 176.117 -0.438 0.000 0.991 274 I CA -0.557 60.510 61.300 -0.388 0.000 1.227 274 I CB 1.793 39.482 38.000 -0.518 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.477 120.779 114.554 -0.419 0.000 2.728 275 T HA 0.414 5.135 4.350 0.618 0.000 0.296 275 T C -0.413 174.044 174.700 -0.406 0.000 0.940 275 T CA -0.164 61.763 62.100 -0.288 0.000 1.013 275 T CB 0.035 68.800 68.868 -0.172 0.000 0.912 275 T HN 0.110 nan 8.240 nan 0.000 0.484 276 F N 4.520 124.427 119.950 -0.071 0.000 2.405 276 F HA 0.379 5.275 4.527 0.616 0.000 0.355 276 F C -1.653 174.112 175.800 -0.059 0.000 1.121 276 F CA -2.553 55.402 58.000 -0.076 0.000 1.112 276 F CB 0.380 39.311 39.000 -0.116 0.000 1.126 276 F HN 0.358 nan 8.300 nan 0.000 0.481 277 P HA 0.012 nan 4.420 nan 0.000 0.267 277 P C 0.513 177.843 177.300 0.051 0.000 1.201 277 P CA -0.259 62.871 63.100 0.052 0.000 0.775 277 P CB 0.733 32.458 31.700 0.041 0.000 0.854 278 K N 1.639 122.054 120.400 0.025 0.000 2.209 278 K HA -0.122 4.569 4.320 0.618 0.000 0.204 278 K C 0.825 177.425 176.600 0.000 0.000 1.048 278 K CA 1.466 57.758 56.287 0.009 0.000 0.940 278 K CB -0.564 31.937 32.500 0.002 0.000 0.729 278 K HN 0.620 nan 8.250 nan 0.000 0.451 279 D N -0.131 120.273 120.400 0.008 0.000 2.358 279 D HA 0.109 5.120 4.640 0.618 0.000 0.224 279 D C 0.266 176.571 176.300 0.009 0.000 1.123 279 D CA -0.286 53.717 54.000 0.005 0.000 0.833 279 D CB -0.253 40.553 40.800 0.011 0.000 0.946 279 D HN -0.034 nan 8.370 nan 0.000 0.505 280 A N 1.503 124.331 122.820 0.013 0.000 2.466 280 A HA 0.424 5.115 4.320 0.618 0.000 0.238 280 A C -1.937 175.615 177.584 -0.054 0.000 1.074 280 A CA -0.840 51.203 52.037 0.010 0.000 0.774 280 A CB -0.355 18.685 19.000 0.065 0.000 1.015 280 A HN 0.108 nan 8.150 nan 0.000 0.498 281 P HA 0.166 nan 4.420 nan 0.000 0.269 281 P C -0.069 177.065 177.300 -0.277 0.000 1.215 281 P CA -0.147 62.877 63.100 -0.127 0.000 0.780 281 P CB 0.303 31.947 31.700 -0.093 0.000 0.898 282 S N 2.493 118.048 115.700 -0.242 0.000 2.576 282 S HA 0.189 5.030 4.470 0.618 0.000 0.272 282 S C -2.062 172.240 174.600 -0.497 0.000 1.352 282 S CA -0.591 57.429 58.200 -0.300 0.000 1.021 282 S CB -0.879 62.207 63.200 -0.190 0.000 0.887 282 S HN 0.407 nan 8.310 nan 0.000 0.542 283 P HA 0.120 nan 4.420 nan 0.000 0.266 283 P C -0.804 176.276 177.300 -0.367 0.000 1.195 283 P CA 0.075 62.860 63.100 -0.524 0.000 0.768 283 P CB 0.152 31.633 31.700 -0.366 0.000 0.838 284 F N 2.147 121.988 119.950 -0.183 0.000 2.396 284 F HA 0.371 5.269 4.527 0.618 0.000 0.343 284 F C 0.905 176.474 175.800 -0.385 0.000 1.104 284 F CA -0.530 57.317 58.000 -0.255 0.000 1.161 284 F CB 0.132 38.950 39.000 -0.304 0.000 1.146 284 F HN 0.087 nan 8.300 nan 0.000 0.522 285 I N 4.442 124.937 120.570 -0.126 0.000 2.390 285 I HA 0.236 4.778 4.170 0.618 0.000 0.283 285 I C -0.873 175.179 176.117 -0.109 0.000 1.016 285 I CA -0.565 60.653 61.300 -0.138 0.000 1.151 285 I CB 0.571 38.535 38.000 -0.060 0.000 1.293 285 I HN 0.272 nan 8.210 nan 0.000 0.458 286 F N 5.040 125.043 119.950 0.089 0.000 2.429 286 F HA 0.301 5.198 4.527 0.617 0.000 0.348 286 F C 0.959 176.585 175.800 -0.290 0.000 1.109 286 F CA -0.504 57.367 58.000 -0.214 0.000 1.232 286 F CB 0.463 39.050 39.000 -0.690 0.000 1.157 286 F HN 0.274 nan 8.300 nan 0.000 0.564 287 K N 1.237 121.595 120.400 -0.071 0.000 2.270 287 K HA 0.262 4.953 4.320 0.618 0.000 0.276 287 K C 0.348 176.842 176.600 -0.176 0.000 1.023 287 K CA -0.503 55.742 56.287 -0.071 0.000 0.955 287 K CB 0.623 33.126 32.500 0.005 0.000 0.975 287 K HN 0.765 nan 8.250 nan 0.000 0.471 288 T N -0.681 113.873 114.554 0.001 0.000 2.813 288 T HA 0.110 4.831 4.350 0.618 0.000 0.297 288 T C 1.601 176.385 174.700 0.140 0.000 1.036 288 T CA -0.616 61.573 62.100 0.149 0.000 1.044 288 T CB 0.448 69.408 68.868 0.153 0.000 0.993 288 T HN 0.463 nan 8.240 nan 0.000 0.535 289 L N 0.108 121.448 121.223 0.195 0.000 2.042 289 L HA -0.112 4.599 4.340 0.618 0.000 0.210 289 L C 3.064 179.985 176.870 0.085 0.000 1.076 289 L CA 2.060 56.975 54.840 0.124 0.000 0.749 289 L CB -0.696 41.428 42.059 0.107 0.000 0.893 289 L HN 0.908 nan 8.230 nan 0.000 0.432 290 E N 0.525 120.776 120.200 0.085 0.000 2.085 290 E HA -0.265 4.456 4.350 0.618 0.000 0.194 290 E C 1.981 178.615 176.600 0.058 0.000 0.994 290 E CA 1.502 57.942 56.400 0.067 0.000 0.801 290 E CB 0.052 29.793 29.700 0.069 0.000 0.743 290 E HN 0.495 nan 8.360 nan 0.000 0.453 291 E N -0.086 120.150 120.200 0.060 0.000 2.204 291 E HA -0.196 4.525 4.350 0.618 0.000 0.195 291 E C 1.976 178.601 176.600 0.043 0.000 0.990 291 E CA 0.986 57.415 56.400 0.048 0.000 0.821 291 E CB 0.040 29.767 29.700 0.045 0.000 0.750 291 E HN 0.389 nan 8.360 nan 0.000 0.477 292 Q N -0.825 119.002 119.800 0.045 0.000 2.425 292 Q HA 0.080 4.791 4.340 0.618 0.000 0.204 292 Q C 0.906 176.929 176.000 0.038 0.000 0.933 292 Q CA 0.394 56.222 55.803 0.040 0.000 0.939 292 Q CB 0.854 29.616 28.738 0.040 0.000 1.044 292 Q HN 0.362 nan 8.270 nan 0.000 0.513 293 G N 0.936 109.760 108.800 0.040 0.000 2.160 293 G HA2 -0.268 4.063 3.960 0.618 0.000 0.251 293 G HA3 -0.268 4.063 3.960 0.618 0.000 0.251 293 G C -0.048 174.873 174.900 0.036 0.000 1.008 293 G CA 0.140 45.261 45.100 0.036 0.000 0.724 293 G HN 0.219 nan 8.290 nan 0.000 0.514 294 L N 0.000 121.248 121.223 0.042 0.000 2.949 294 L HA 0.000 4.711 4.340 0.618 0.000 0.249 294 L CA 0.000 54.865 54.840 0.042 0.000 0.813 294 L CB 0.000 42.086 42.059 0.045 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502